Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7132. 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 07-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2 -endo-prod-pm6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.88235 1.00619 0. C -5.88368 2.34746 0.00097 C -7.06965 2.97155 0.70789 C -7.20654 2.4442 2.15726 C -7.20572 0.90328 2.15586 C -7.06755 0.37926 0.70551 H -5.16185 0.37254 -0.49562 H -5.16442 2.98324 -0.4937 H -7.03307 4.07634 0.70205 H -8.16127 2.82894 2.56918 H -8.16045 0.51678 2.5662 H -7.03027 -0.72542 0.69689 H -6.40784 0.50554 2.80356 H -6.40842 2.84155 2.80491 C -10.24403 1.67359 1.07118 C -8.34087 0.89671 -0.11142 C -8.34191 2.45554 -0.10942 H -10.12131 1.67172 2.16332 H -8.38994 0.42077 -1.1058 H -8.39238 2.93401 -1.10257 H -11.2842 1.67373 0.71421 O -9.59362 2.83351 0.51898 O -9.59267 0.51606 0.51492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3413 estimate D2E/DX2 ! ! R2 R(1,6) 1.5151 estimate D2E/DX2 ! ! R3 R(1,7) 1.0799 estimate D2E/DX2 ! ! R4 R(2,3) 1.5152 estimate D2E/DX2 ! ! R5 R(2,8) 1.0799 estimate D2E/DX2 ! ! R6 R(3,4) 1.5484 estimate D2E/DX2 ! ! R7 R(3,9) 1.1054 estimate D2E/DX2 ! ! R8 R(3,17) 1.5978 estimate D2E/DX2 ! ! R9 R(4,5) 1.5409 estimate D2E/DX2 ! ! R10 R(4,10) 1.1087 estimate D2E/DX2 ! ! R11 R(4,14) 1.102 estimate D2E/DX2 ! ! R12 R(5,6) 1.5483 estimate D2E/DX2 ! ! R13 R(5,11) 1.1087 estimate D2E/DX2 ! ! R14 R(5,13) 1.102 estimate D2E/DX2 ! ! R15 R(6,12) 1.1053 estimate D2E/DX2 ! ! R16 R(6,16) 1.5989 estimate D2E/DX2 ! ! R17 R(15,18) 1.099 estimate D2E/DX2 ! ! R18 R(15,21) 1.0997 estimate D2E/DX2 ! ! R19 R(15,22) 1.4399 estimate D2E/DX2 ! ! R20 R(15,23) 1.44 estimate D2E/DX2 ! ! R21 R(16,17) 1.5588 estimate D2E/DX2 ! ! R22 R(16,19) 1.1035 estimate D2E/DX2 ! ! R23 R(16,23) 1.4506 estimate D2E/DX2 ! ! R24 R(17,20) 1.1036 estimate D2E/DX2 ! ! R25 R(17,22) 1.4507 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.3735 estimate D2E/DX2 ! ! A2 A(2,1,7) 125.9968 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.5255 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.3938 estimate D2E/DX2 ! ! A5 A(1,2,8) 125.9963 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.5073 estimate D2E/DX2 ! ! A7 A(2,3,4) 111.4471 estimate D2E/DX2 ! ! A8 A(2,3,9) 112.5383 estimate D2E/DX2 ! ! A9 A(2,3,17) 104.5713 estimate D2E/DX2 ! ! A10 A(4,3,9) 110.3805 estimate D2E/DX2 ! ! A11 A(4,3,17) 107.3632 estimate D2E/DX2 ! ! A12 A(9,3,17) 110.2683 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.8573 estimate D2E/DX2 ! ! A14 A(3,4,10) 107.8014 estimate D2E/DX2 ! ! A15 A(3,4,14) 111.3034 estimate D2E/DX2 ! ! A16 A(5,4,10) 110.3535 estimate D2E/DX2 ! ! A17 A(5,4,14) 111.1448 estimate D2E/DX2 ! ! A18 A(10,4,14) 106.2723 estimate D2E/DX2 ! ! A19 A(4,5,6) 109.8372 estimate D2E/DX2 ! ! A20 A(4,5,11) 110.3529 estimate D2E/DX2 ! ! A21 A(4,5,13) 111.1489 estimate D2E/DX2 ! ! A22 A(6,5,11) 107.7912 estimate D2E/DX2 ! ! A23 A(6,5,13) 111.3347 estimate D2E/DX2 ! ! A24 A(11,5,13) 106.2678 estimate D2E/DX2 ! ! A25 A(1,6,5) 111.4665 estimate D2E/DX2 ! ! A26 A(1,6,12) 112.553 estimate D2E/DX2 ! ! A27 A(1,6,16) 104.5451 estimate D2E/DX2 ! ! A28 A(5,6,12) 110.399 estimate D2E/DX2 ! ! A29 A(5,6,16) 107.3382 estimate D2E/DX2 ! ! A30 A(12,6,16) 110.262 estimate D2E/DX2 ! ! A31 A(18,15,21) 115.3527 estimate D2E/DX2 ! ! A32 A(18,15,22) 109.3915 estimate D2E/DX2 ! ! A33 A(18,15,23) 109.3907 estimate D2E/DX2 ! ! A34 A(21,15,22) 107.6171 estimate D2E/DX2 ! ! A35 A(21,15,23) 107.6109 estimate D2E/DX2 ! ! A36 A(22,15,23) 107.1618 estimate D2E/DX2 ! ! A37 A(6,16,17) 108.875 estimate D2E/DX2 ! ! A38 A(6,16,19) 110.8692 estimate D2E/DX2 ! ! A39 A(6,16,23) 112.4393 estimate D2E/DX2 ! ! A40 A(17,16,19) 115.6219 estimate D2E/DX2 ! ! A41 A(17,16,23) 105.1459 estimate D2E/DX2 ! ! A42 A(19,16,23) 103.7412 estimate D2E/DX2 ! ! A43 A(3,17,16) 108.8491 estimate D2E/DX2 ! ! A44 A(3,17,20) 110.9006 estimate D2E/DX2 ! ! A45 A(3,17,22) 112.4158 estimate D2E/DX2 ! ! A46 A(16,17,20) 115.6226 estimate D2E/DX2 ! ! A47 A(16,17,22) 105.1696 estimate D2E/DX2 ! ! A48 A(20,17,22) 103.7339 estimate D2E/DX2 ! ! A49 A(15,22,17) 110.2414 estimate D2E/DX2 ! ! A50 A(15,23,16) 110.2558 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0281 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -176.247 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 176.2731 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0021 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -54.6671 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.3379 estimate D2E/DX2 ! ! D7 D(2,1,6,16) 60.9818 estimate D2E/DX2 ! ! D8 D(7,1,6,5) 128.824 estimate D2E/DX2 ! ! D9 D(7,1,6,12) 4.1532 estimate D2E/DX2 ! ! D10 D(7,1,6,16) -115.5271 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 54.6175 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 179.2375 estimate D2E/DX2 ! ! D13 D(1,2,3,17) -61.0662 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -128.8449 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -4.2249 estimate D2E/DX2 ! ! D16 D(8,2,3,17) 115.4714 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -52.1678 estimate D2E/DX2 ! ! D18 D(2,3,4,10) -172.4564 estimate D2E/DX2 ! ! D19 D(2,3,4,14) 71.3704 estimate D2E/DX2 ! ! D20 D(9,3,4,5) -177.9893 estimate D2E/DX2 ! ! D21 D(9,3,4,10) 61.722 estimate D2E/DX2 ! ! D22 D(9,3,4,14) -54.4512 estimate D2E/DX2 ! ! D23 D(17,3,4,5) 61.7885 estimate D2E/DX2 ! ! D24 D(17,3,4,10) -58.5002 estimate D2E/DX2 ! ! D25 D(17,3,4,14) -174.6734 estimate D2E/DX2 ! ! D26 D(2,3,17,16) 57.3391 estimate D2E/DX2 ! ! D27 D(2,3,17,20) -70.9402 estimate D2E/DX2 ! ! D28 D(2,3,17,22) 173.4382 estimate D2E/DX2 ! ! D29 D(4,3,17,16) -61.1577 estimate D2E/DX2 ! ! D30 D(4,3,17,20) 170.563 estimate D2E/DX2 ! ! D31 D(4,3,17,22) 54.9414 estimate D2E/DX2 ! ! D32 D(9,3,17,16) 178.5489 estimate D2E/DX2 ! ! D33 D(9,3,17,20) 50.2696 estimate D2E/DX2 ! ! D34 D(9,3,17,22) -65.352 estimate D2E/DX2 ! ! D35 D(3,4,5,6) 0.0279 estimate D2E/DX2 ! ! D36 D(3,4,5,11) -118.6758 estimate D2E/DX2 ! ! D37 D(3,4,5,13) 123.6874 estimate D2E/DX2 ! ! D38 D(10,4,5,6) 118.757 estimate D2E/DX2 ! ! D39 D(10,4,5,11) 0.0532 estimate D2E/DX2 ! ! D40 D(10,4,5,13) -117.5835 estimate D2E/DX2 ! ! D41 D(14,4,5,6) -123.6029 estimate D2E/DX2 ! ! D42 D(14,4,5,11) 117.6933 estimate D2E/DX2 ! ! D43 D(14,4,5,13) 0.0565 estimate D2E/DX2 ! ! D44 D(4,5,6,1) 52.1505 estimate D2E/DX2 ! ! D45 D(4,5,6,12) 178.0196 estimate D2E/DX2 ! ! D46 D(4,5,6,16) -61.7704 estimate D2E/DX2 ! ! D47 D(11,5,6,1) 172.4206 estimate D2E/DX2 ! ! D48 D(11,5,6,12) -61.7103 estimate D2E/DX2 ! ! D49 D(11,5,6,16) 58.4998 estimate D2E/DX2 ! ! D50 D(13,5,6,1) -71.4003 estimate D2E/DX2 ! ! D51 D(13,5,6,12) 54.4688 estimate D2E/DX2 ! ! D52 D(13,5,6,16) 174.6788 estimate D2E/DX2 ! ! D53 D(1,6,16,17) -57.366 estimate D2E/DX2 ! ! D54 D(1,6,16,19) 70.909 estimate D2E/DX2 ! ! D55 D(1,6,16,23) -173.4658 estimate D2E/DX2 ! ! D56 D(5,6,16,17) 61.1284 estimate D2E/DX2 ! ! D57 D(5,6,16,19) -170.5966 estimate D2E/DX2 ! ! D58 D(5,6,16,23) -54.9714 estimate D2E/DX2 ! ! D59 D(12,6,16,17) -178.5745 estimate D2E/DX2 ! ! D60 D(12,6,16,19) -50.2996 estimate D2E/DX2 ! ! D61 D(12,6,16,23) 65.3257 estimate D2E/DX2 ! ! D62 D(18,15,22,17) 104.3136 estimate D2E/DX2 ! ! D63 D(21,15,22,17) -129.6675 estimate D2E/DX2 ! ! D64 D(23,15,22,17) -14.1812 estimate D2E/DX2 ! ! D65 D(18,15,23,16) -104.2762 estimate D2E/DX2 ! ! D66 D(21,15,23,16) 129.7096 estimate D2E/DX2 ! ! D67 D(22,15,23,16) 14.2191 estimate D2E/DX2 ! ! D68 D(6,16,17,3) 0.0229 estimate D2E/DX2 ! ! D69 D(6,16,17,20) 125.6004 estimate D2E/DX2 ! ! D70 D(6,16,17,22) -120.6435 estimate D2E/DX2 ! ! D71 D(19,16,17,3) -125.5336 estimate D2E/DX2 ! ! D72 D(19,16,17,20) 0.0439 estimate D2E/DX2 ! ! D73 D(19,16,17,22) 113.8 estimate D2E/DX2 ! ! D74 D(23,16,17,3) 120.717 estimate D2E/DX2 ! ! D75 D(23,16,17,20) -113.7054 estimate D2E/DX2 ! ! D76 D(23,16,17,22) 0.0506 estimate D2E/DX2 ! ! D77 D(6,16,23,15) 109.5985 estimate D2E/DX2 ! ! D78 D(17,16,23,15) -8.7208 estimate D2E/DX2 ! ! D79 D(19,16,23,15) -130.5496 estimate D2E/DX2 ! ! D80 D(3,17,22,15) -109.6544 estimate D2E/DX2 ! ! D81 D(16,17,22,15) 8.6358 estimate D2E/DX2 ! ! D82 D(20,17,22,15) 130.4727 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 -5.882353 1.006192 0.000000 2 6 0 -5.883682 2.347460 0.000969 3 6 0 -7.069648 2.971549 0.707887 4 6 0 -7.206538 2.444203 2.157260 5 6 0 -7.205716 0.903281 2.155860 6 6 0 -7.067549 0.379259 0.705505 7 1 0 -5.161855 0.372542 -0.495615 8 1 0 -5.164422 2.983243 -0.493704 9 1 0 -7.033072 4.076341 0.702051 10 1 0 -8.161275 2.828938 2.569177 11 1 0 -8.160450 0.516781 2.566201 12 1 0 -7.030272 -0.725417 0.696894 13 1 0 -6.407843 0.505539 2.803558 14 1 0 -6.408425 2.841548 2.804913 15 6 0 -10.244032 1.673589 1.071183 16 6 0 -8.340870 0.896711 -0.111423 17 6 0 -8.341912 2.455544 -0.109418 18 1 0 -10.121314 1.671724 2.163316 19 1 0 -8.389938 0.420771 -1.105797 20 1 0 -8.392382 2.934010 -1.102572 21 1 0 -11.284200 1.673727 0.714210 22 8 0 -9.593622 2.833515 0.518984 23 8 0 -9.592670 0.516063 0.514918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341269 0.000000 3 C 2.402790 1.515168 0.000000 4 C 2.911205 2.531580 1.548391 0.000000 5 C 2.531721 2.911526 2.528413 1.540923 0.000000 6 C 1.515081 2.402442 2.592292 2.528024 1.548295 7 H 1.079937 2.160540 3.441356 3.938306 3.389598 8 H 2.160532 1.079933 2.252519 3.389456 3.938694 9 H 3.353035 2.191265 1.105413 2.193536 3.494521 10 H 3.888002 3.466258 2.162496 1.108702 2.189082 11 H 3.466214 3.887862 3.266354 2.189095 1.108729 12 H 2.191312 3.352843 3.697192 3.494314 2.193632 13 H 2.895985 3.394396 3.303185 2.194090 1.101959 14 H 3.393055 2.895096 2.202643 1.101963 2.194042 15 C 4.540605 4.540056 3.448681 3.316591 3.316815 16 C 2.463475 2.855710 2.567533 2.971256 2.535585 17 C 2.856926 2.463080 1.597781 2.535159 2.971859 18 H 4.805378 4.805194 3.622221 3.015407 3.015174 19 H 2.802407 3.349385 3.396923 4.017742 3.503370 20 H 3.351476 2.802752 2.242498 3.503233 4.018634 21 H 5.489595 5.488918 4.409856 4.393558 4.393856 22 O 4.169169 3.777333 2.534794 2.921247 3.479549 23 O 3.777806 4.168303 3.525945 3.479747 2.922358 6 7 8 9 10 6 C 0.000000 7 H 2.252644 0.000000 8 H 3.441036 2.610703 0.000000 9 H 3.697244 4.319026 2.473165 0.000000 10 H 3.266563 4.941999 4.287911 2.512970 0.000000 11 H 2.162298 4.288018 4.941926 4.173308 2.312159 12 H 1.105338 2.473575 4.318921 4.801762 4.173494 13 H 2.202949 3.529124 4.307789 4.190211 2.920213 14 H 3.302246 4.306206 3.528242 2.517325 1.768676 15 C 3.449501 5.475044 5.474167 4.027374 2.813662 16 C 1.598898 3.244764 3.819630 3.533005 3.309286 17 C 2.568864 3.821100 3.243853 2.235739 2.710521 18 H 3.622314 5.775294 5.774999 4.177884 2.312060 19 H 2.243045 3.285600 4.164718 4.297975 4.399658 20 H 3.398688 4.167232 3.285250 2.531661 3.680515 21 H 4.410881 6.374941 6.373819 4.883113 3.811571 22 O 3.526926 5.169754 4.545962 2.852113 2.500986 23 O 2.535996 4.546856 5.168527 4.388865 3.408557 11 12 13 14 15 11 H 0.000000 12 H 2.512900 0.000000 13 H 1.768642 2.518075 0.000000 14 H 2.920808 4.189711 2.336009 0.000000 15 C 2.813289 4.027850 4.368273 4.368275 0.000000 16 C 2.710455 2.236592 3.519478 4.002718 2.371523 17 C 3.309179 3.533985 4.003570 3.518621 2.371357 18 H 2.311103 4.177466 3.944587 3.945336 1.099008 19 H 3.680415 2.532219 4.383941 5.008014 3.121932 20 H 4.399623 4.299399 5.009363 4.383272 3.121295 21 H 3.811326 4.883861 5.432209 5.432129 1.099718 22 O 3.407688 4.389580 4.559379 3.920589 1.439925 23 O 2.501803 2.853116 3.921875 4.559756 1.439989 16 17 18 19 20 16 C 0.000000 17 C 1.558835 0.000000 18 H 2.990830 2.990981 0.000000 19 H 1.103497 2.266137 3.905080 0.000000 20 H 2.266190 1.103554 3.904945 2.513242 0.000000 21 H 3.154143 3.153833 1.858014 3.641302 3.640278 22 O 2.391236 1.450700 2.081357 3.148031 2.020525 23 O 1.450586 2.390769 2.081402 2.020486 3.146972 21 22 23 21 H 0.000000 22 O 2.059436 0.000000 23 O 2.059412 2.317456 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 2.048923 -0.670094 -0.664307 2 6 0 2.047920 0.671174 -0.664556 3 6 0 0.841353 1.296172 0.005748 4 6 0 0.660702 0.770143 1.450799 5 6 0 0.661158 -0.770780 1.450778 6 6 0 0.842836 -1.296119 0.005707 7 1 0 2.783863 -1.304355 -1.137425 8 1 0 2.781931 1.306348 -1.137885 9 1 0 0.878380 2.400950 0.000046 10 1 0 -0.305914 1.155470 1.833416 11 1 0 -0.305612 -1.156689 1.832497 12 1 0 0.880063 -2.400812 -0.000806 13 1 0 1.439042 -1.168138 2.122578 14 1 0 1.439038 1.167871 2.121863 15 6 0 -2.342882 -0.000709 0.274345 16 6 0 -0.405148 -0.779088 -0.849681 17 6 0 -0.405837 0.779746 -0.849077 18 1 0 -2.253137 -0.001636 1.369682 19 1 0 -0.424350 -1.255897 -1.844664 20 1 0 -0.426225 1.257344 -1.843721 21 1 0 -3.371819 -0.000640 -0.113816 22 8 0 -1.675818 1.158572 -0.259019 23 8 0 -1.675358 -1.158883 -0.261019 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9804142 1.1620881 1.0688096 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 387.8094022049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109833798557 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9971 ********************************************************************** 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 -- -1.15398 -1.10027 -1.04297 -0.96814 -0.95280 Alpha occ. eigenvalues -- -0.95246 -0.85642 -0.80307 -0.77207 -0.76498 Alpha occ. eigenvalues -- -0.66309 -0.64624 -0.63075 -0.61416 -0.56489 Alpha occ. eigenvalues -- -0.56467 -0.55972 -0.51710 -0.51470 -0.50118 Alpha occ. eigenvalues -- -0.49562 -0.48388 -0.46997 -0.46743 -0.43682 Alpha occ. eigenvalues -- -0.41538 -0.41291 -0.38328 -0.37908 -0.35436 Alpha virt. eigenvalues -- 0.02686 0.05814 0.07894 0.10680 0.12230 Alpha virt. eigenvalues -- 0.12235 0.13287 0.13525 0.14483 0.14905 Alpha virt. eigenvalues -- 0.15278 0.16553 0.17479 0.18545 0.19298 Alpha virt. eigenvalues -- 0.19505 0.20260 0.20311 0.20535 0.20908 Alpha virt. eigenvalues -- 0.22137 0.22320 0.22340 0.22498 0.23470 Alpha virt. eigenvalues -- 0.23540 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.173264 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.173263 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112669 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.259620 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259732 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112456 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853090 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853118 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.863766 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856822 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856832 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863818 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.865575 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.865599 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.767205 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.898593 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.898564 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.887961 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.863300 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.863275 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.869636 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.490927 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.490916 Mulliken charges: 1 1 C -0.173264 2 C -0.173263 3 C -0.112669 4 C -0.259620 5 C -0.259732 6 C -0.112456 7 H 0.146910 8 H 0.146882 9 H 0.136234 10 H 0.143178 11 H 0.143168 12 H 0.136182 13 H 0.134425 14 H 0.134401 15 C 0.232795 16 C 0.101407 17 C 0.101436 18 H 0.112039 19 H 0.136700 20 H 0.136725 21 H 0.130364 22 O -0.490927 23 O -0.490916 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026354 2 C -0.026381 3 C 0.023564 4 C 0.017959 5 C 0.017861 6 C 0.023726 15 C 0.475199 16 C 0.238107 17 C 0.238161 22 O -0.490927 23 O -0.490916 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3565 Y= 0.0001 Z= 0.2132 Tot= 1.3732 N-N= 3.878094022049D+02 E-N=-6.993262145352D+02 KE=-3.762752174010D+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 -0.003515597 0.000181203 0.001370605 2 6 -0.003432261 -0.000144211 0.001387456 3 6 -0.015750257 -0.002007929 -0.007664591 4 6 0.000342831 0.000145917 -0.002761323 5 6 0.000301589 -0.000109781 -0.002815566 6 6 -0.016076270 0.002157242 -0.007840289 7 1 0.000465982 -0.000112038 0.002684339 8 1 0.000477513 0.000105101 0.002676748 9 1 -0.001063606 0.000118004 -0.000495517 10 1 0.000950686 0.000143110 0.001071994 11 1 0.000956628 -0.000139705 0.001083151 12 1 -0.001080496 -0.000109005 -0.000505117 13 1 0.001056075 0.000036890 -0.001925996 14 1 0.001049636 -0.000036105 -0.001896762 15 6 0.005097213 -0.000018484 -0.001786802 16 6 0.009074010 -0.000720059 0.010201095 17 6 0.008935761 0.000576462 0.010066439 18 1 0.000241793 0.000002245 -0.000112232 19 1 0.000321444 0.001062715 -0.000007451 20 1 0.000320685 -0.001080693 -0.000015608 21 1 0.000436750 -0.000002986 -0.000306171 22 8 0.005444426 -0.000386203 -0.001229130 23 8 0.005445465 0.000338310 -0.001179273 ------------------------------------------------------------------- Cartesian Forces: Max 0.016076270 RMS 0.004123999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018521569 RMS 0.002649277 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 --- 0.00357 0.00604 0.01181 0.01198 0.01622 Eigenvalues --- 0.01892 0.01900 0.02800 0.03115 0.03606 Eigenvalues --- 0.03929 0.04243 0.04383 0.04930 0.04962 Eigenvalues --- 0.05133 0.05279 0.05518 0.06792 0.07114 Eigenvalues --- 0.07591 0.07592 0.07817 0.07914 0.07972 Eigenvalues --- 0.08219 0.08880 0.10077 0.10127 0.10300 Eigenvalues --- 0.11510 0.11934 0.12088 0.15816 0.15969 Eigenvalues --- 0.16312 0.19100 0.20684 0.21752 0.23120 Eigenvalues --- 0.24514 0.25742 0.25882 0.27933 0.28006 Eigenvalues --- 0.30174 0.32735 0.32738 0.33091 0.33099 Eigenvalues --- 0.33292 0.33298 0.33466 0.33466 0.33713 Eigenvalues --- 0.33792 0.35606 0.36002 0.36002 0.36043 Eigenvalues --- 0.38362 0.39148 0.51186 RFO step: Lambda=-6.29364782D-03 EMin= 3.57019342D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03166272 RMS(Int)= 0.00066760 Iteration 2 RMS(Cart)= 0.00069118 RMS(Int)= 0.00011140 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00011140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53463 -0.00096 0.00000 0.00205 0.00198 2.53661 R2 2.86309 -0.00460 0.00000 -0.01182 -0.01184 2.85125 R3 2.04079 -0.00086 0.00000 -0.00233 -0.00233 2.03845 R4 2.86325 -0.00463 0.00000 -0.01190 -0.01193 2.85132 R5 2.04078 -0.00085 0.00000 -0.00231 -0.00231 2.03847 R6 2.92603 -0.00364 0.00000 -0.01149 -0.01151 2.91453 R7 2.08893 0.00009 0.00000 0.00025 0.00025 2.08918 R8 3.01937 -0.01819 0.00000 -0.07809 -0.07805 2.94132 R9 2.91192 0.00009 0.00000 0.00423 0.00419 2.91611 R10 2.09514 -0.00037 0.00000 -0.00111 -0.00111 2.09403 R11 2.08241 -0.00037 0.00000 -0.00108 -0.00108 2.08133 R12 2.92585 -0.00365 0.00000 -0.01145 -0.01146 2.91439 R13 2.09519 -0.00037 0.00000 -0.00112 -0.00112 2.09407 R14 2.08240 -0.00038 0.00000 -0.00112 -0.00112 2.08128 R15 2.08879 0.00008 0.00000 0.00023 0.00023 2.08901 R16 3.02148 -0.01852 0.00000 -0.08011 -0.08008 2.94140 R17 2.07682 -0.00008 0.00000 -0.00025 -0.00025 2.07658 R18 2.07817 -0.00031 0.00000 -0.00091 -0.00091 2.07725 R19 2.72106 -0.00214 0.00000 -0.00554 -0.00551 2.71555 R20 2.72119 -0.00218 0.00000 -0.00567 -0.00564 2.71555 R21 2.94577 -0.00118 0.00000 -0.01575 -0.01567 2.93010 R22 2.08531 -0.00047 0.00000 -0.00137 -0.00137 2.08393 R23 2.74121 -0.00814 0.00000 -0.02092 -0.02093 2.72028 R24 2.08542 -0.00047 0.00000 -0.00138 -0.00138 2.08403 R25 2.74142 -0.00815 0.00000 -0.02090 -0.02091 2.72051 A1 1.99619 0.00037 0.00000 0.00490 0.00454 2.00073 A2 2.19906 0.00040 0.00000 0.00313 0.00269 2.20175 A3 2.08611 -0.00078 0.00000 -0.00503 -0.00547 2.08065 A4 1.99655 0.00030 0.00000 0.00453 0.00417 2.00072 A5 2.19905 0.00043 0.00000 0.00320 0.00279 2.20184 A6 2.08580 -0.00073 0.00000 -0.00481 -0.00523 2.08056 A7 1.94512 -0.00250 0.00000 -0.03715 -0.03706 1.90806 A8 1.96416 0.00073 0.00000 0.01059 0.01049 1.97466 A9 1.82511 -0.00041 0.00000 0.00072 0.00085 1.82596 A10 1.92650 0.00029 0.00000 0.00793 0.00786 1.93436 A11 1.87384 0.00112 0.00000 0.01542 0.01519 1.88903 A12 1.92454 0.00080 0.00000 0.00272 0.00263 1.92717 A13 1.91737 -0.00015 0.00000 0.00354 0.00318 1.92055 A14 1.88149 0.00128 0.00000 0.01642 0.01643 1.89792 A15 1.94261 -0.00167 0.00000 -0.02333 -0.02327 1.91934 A16 1.92603 -0.00124 0.00000 0.00709 0.00695 1.93298 A17 1.93984 0.00168 0.00000 -0.00484 -0.00484 1.93500 A18 1.85480 0.00008 0.00000 0.00190 0.00200 1.85680 A19 1.91702 -0.00009 0.00000 0.00388 0.00353 1.92055 A20 1.92602 -0.00123 0.00000 0.00716 0.00700 1.93302 A21 1.93991 0.00163 0.00000 -0.00499 -0.00499 1.93492 A22 1.88131 0.00124 0.00000 0.01655 0.01655 1.89786 A23 1.94316 -0.00167 0.00000 -0.02369 -0.02364 1.91952 A24 1.85472 0.00009 0.00000 0.00190 0.00200 1.85672 A25 1.94546 -0.00256 0.00000 -0.03720 -0.03709 1.90836 A26 1.96442 0.00074 0.00000 0.01056 0.01046 1.97488 A27 1.82466 -0.00036 0.00000 0.00099 0.00113 1.82579 A28 1.92683 0.00031 0.00000 0.00790 0.00782 1.93465 A29 1.87341 0.00118 0.00000 0.01574 0.01551 1.88892 A30 1.92443 0.00072 0.00000 0.00227 0.00219 1.92662 A31 2.01329 0.00037 0.00000 0.00181 0.00181 2.01509 A32 1.90924 -0.00022 0.00000 0.00104 0.00104 1.91028 A33 1.90923 -0.00021 0.00000 0.00109 0.00109 1.91031 A34 1.87827 -0.00110 0.00000 -0.00571 -0.00569 1.87258 A35 1.87816 -0.00111 0.00000 -0.00578 -0.00577 1.87240 A36 1.87033 0.00245 0.00000 0.00800 0.00796 1.87828 A37 1.90023 0.00175 0.00000 0.01445 0.01448 1.91471 A38 1.93503 0.00044 0.00000 0.00230 0.00228 1.93731 A39 1.96244 -0.00333 0.00000 -0.02259 -0.02257 1.93987 A40 2.01798 -0.00122 0.00000 -0.00855 -0.00855 2.00944 A41 1.83514 0.00115 0.00000 0.00603 0.00605 1.84119 A42 1.81062 0.00093 0.00000 0.00621 0.00621 1.81684 A43 1.89977 0.00175 0.00000 0.01485 0.01489 1.91466 A44 1.93558 0.00044 0.00000 0.00231 0.00230 1.93788 A45 1.96203 -0.00329 0.00000 -0.02229 -0.02227 1.93975 A46 2.01799 -0.00122 0.00000 -0.00878 -0.00878 2.00922 A47 1.83556 0.00109 0.00000 0.00553 0.00555 1.84110 A48 1.81050 0.00094 0.00000 0.00619 0.00619 1.81669 A49 1.92408 -0.00246 0.00000 -0.01237 -0.01247 1.91160 A50 1.92433 -0.00249 0.00000 -0.01264 -0.01273 1.91159 D1 0.00049 0.00002 0.00000 -0.00049 -0.00050 0.00000 D2 -3.07609 0.00022 0.00000 -0.05339 -0.05353 -3.12962 D3 3.07655 -0.00018 0.00000 0.05321 0.05335 3.12989 D4 -0.00004 0.00002 0.00000 0.00031 0.00031 0.00027 D5 -0.95412 -0.00200 0.00000 -0.02168 -0.02177 -0.97589 D6 -3.13004 -0.00099 0.00000 -0.01134 -0.01138 -3.14142 D7 1.06433 -0.00204 0.00000 -0.02036 -0.02043 1.04390 D8 2.24840 -0.00187 0.00000 -0.07191 -0.07188 2.17652 D9 0.07249 -0.00086 0.00000 -0.06157 -0.06149 0.01099 D10 -2.01633 -0.00190 0.00000 -0.07059 -0.07054 -2.08687 D11 0.95326 0.00201 0.00000 0.02271 0.02279 0.97604 D12 3.12828 0.00101 0.00000 0.01250 0.01254 3.14082 D13 -1.06581 0.00212 0.00000 0.02190 0.02197 -1.04384 D14 -2.24877 0.00187 0.00000 0.07217 0.07214 -2.17663 D15 -0.07374 0.00087 0.00000 0.06197 0.06189 -0.01185 D16 2.01536 0.00197 0.00000 0.07137 0.07132 2.08668 D17 -0.91050 -0.00159 0.00000 -0.01950 -0.01952 -0.93002 D18 -3.00993 -0.00077 0.00000 -0.04011 -0.04012 -3.05006 D19 1.24565 -0.00071 0.00000 -0.03931 -0.03922 1.20643 D20 -3.10650 -0.00090 0.00000 -0.01174 -0.01179 -3.11829 D21 1.07725 -0.00009 0.00000 -0.03235 -0.03239 1.04486 D22 -0.95035 -0.00002 0.00000 -0.03155 -0.03149 -0.98184 D23 1.07841 -0.00274 0.00000 -0.02907 -0.02924 1.04917 D24 -1.02102 -0.00192 0.00000 -0.04968 -0.04984 -1.07086 D25 -3.04863 -0.00185 0.00000 -0.04888 -0.04894 -3.09757 D26 1.00076 -0.00109 0.00000 -0.01380 -0.01367 0.98708 D27 -1.23814 -0.00115 0.00000 -0.01532 -0.01531 -1.25345 D28 3.02707 -0.00057 0.00000 -0.01068 -0.01074 3.01633 D29 -1.06740 0.00146 0.00000 0.02126 0.02140 -1.04600 D30 2.97689 0.00140 0.00000 0.01974 0.01976 2.99665 D31 0.95891 0.00198 0.00000 0.02438 0.02434 0.98325 D32 3.11627 -0.00004 0.00000 0.00065 0.00075 3.11702 D33 0.87737 -0.00011 0.00000 -0.00087 -0.00089 0.87648 D34 -1.14061 0.00048 0.00000 0.00378 0.00369 -1.13692 D35 0.00049 -0.00002 0.00000 0.00007 0.00008 0.00057 D36 -2.07128 -0.00074 0.00000 -0.02710 -0.02708 -2.09836 D37 2.15875 -0.00108 0.00000 -0.03086 -0.03085 2.12790 D38 2.07270 0.00070 0.00000 0.02686 0.02684 2.09954 D39 0.00093 -0.00001 0.00000 -0.00032 -0.00032 0.00061 D40 -2.05222 -0.00036 0.00000 -0.00408 -0.00409 -2.05631 D41 -2.15728 0.00105 0.00000 0.03068 0.03068 -2.12660 D42 2.05414 0.00034 0.00000 0.00351 0.00352 2.05766 D43 0.00099 -0.00001 0.00000 -0.00026 -0.00026 0.00073 D44 0.91020 0.00158 0.00000 0.01898 0.01900 0.92920 D45 3.10703 0.00088 0.00000 0.01109 0.01114 3.11817 D46 -1.07810 0.00266 0.00000 0.02804 0.02822 -1.04988 D47 3.00931 0.00079 0.00000 0.03993 0.03994 3.04925 D48 -1.07705 0.00009 0.00000 0.03203 0.03208 -1.04497 D49 1.02101 0.00186 0.00000 0.04899 0.04916 1.07017 D50 -1.24617 0.00071 0.00000 0.03900 0.03891 -1.20726 D51 0.95066 0.00001 0.00000 0.03111 0.03105 0.98171 D52 3.04872 0.00179 0.00000 0.04806 0.04813 3.09685 D53 -1.00123 0.00110 0.00000 0.01377 0.01364 -0.98758 D54 1.23760 0.00117 0.00000 0.01527 0.01526 1.25285 D55 -3.02755 0.00054 0.00000 0.01046 0.01052 -3.01703 D56 1.06689 -0.00146 0.00000 -0.02105 -0.02119 1.04570 D57 -2.97747 -0.00140 0.00000 -0.01956 -0.01958 -2.99705 D58 -0.95943 -0.00203 0.00000 -0.02436 -0.02432 -0.98375 D59 -3.11671 0.00005 0.00000 -0.00057 -0.00067 -3.11738 D60 -0.87789 0.00012 0.00000 0.00093 0.00095 -0.87695 D61 1.14015 -0.00051 0.00000 -0.00388 -0.00379 1.13636 D62 1.82062 0.00004 0.00000 -0.01275 -0.01275 1.80787 D63 -2.26313 -0.00037 0.00000 -0.01363 -0.01362 -2.27674 D64 -0.24751 -0.00098 0.00000 -0.01916 -0.01918 -0.26668 D65 -1.81996 -0.00005 0.00000 0.01249 0.01249 -1.80748 D66 2.26386 0.00037 0.00000 0.01339 0.01337 2.27723 D67 0.24817 0.00097 0.00000 0.01887 0.01888 0.26706 D68 0.00040 0.00000 0.00000 -0.00006 -0.00007 0.00033 D69 2.19214 0.00113 0.00000 0.00873 0.00872 2.20086 D70 -2.10563 0.00236 0.00000 0.01539 0.01534 -2.09029 D71 -2.19097 -0.00112 0.00000 -0.00868 -0.00866 -2.19964 D72 0.00077 0.00001 0.00000 0.00012 0.00012 0.00088 D73 1.98618 0.00124 0.00000 0.00678 0.00674 1.99292 D74 2.10691 -0.00237 0.00000 -0.01580 -0.01575 2.09116 D75 -1.98453 -0.00124 0.00000 -0.00700 -0.00697 -1.99150 D76 0.00088 -0.00001 0.00000 -0.00034 -0.00035 0.00054 D77 1.91285 0.00068 0.00000 -0.00143 -0.00145 1.91140 D78 -0.15221 -0.00037 0.00000 -0.01058 -0.01054 -0.16274 D79 -2.27852 0.00005 0.00000 -0.00657 -0.00658 -2.28510 D80 -1.91383 -0.00065 0.00000 0.00170 0.00170 -1.91213 D81 0.15072 0.00039 0.00000 0.01118 0.01113 0.16185 D82 2.27718 -0.00005 0.00000 0.00667 0.00667 2.28385 Item Value Threshold Converged? Maximum Force 0.018522 0.000450 NO RMS Force 0.002649 0.000300 NO Maximum Displacement 0.149019 0.001800 NO RMS Displacement 0.031853 0.001200 NO Predicted change in Energy=-3.437358D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.913346 1.005818 0.018634 2 6 0 -5.914001 2.348135 0.020067 3 6 0 -7.110125 2.975730 0.692417 4 6 0 -7.220329 2.445590 2.136544 5 6 0 -7.220037 0.902450 2.134810 6 6 0 -7.108818 0.375626 0.689626 7 1 0 -5.158661 0.370309 -0.417457 8 1 0 -5.160097 2.985392 -0.414847 9 1 0 -7.085159 4.080926 0.680170 10 1 0 -8.152576 2.837532 2.589548 11 1 0 -8.152416 0.509089 2.586362 12 1 0 -7.083279 -0.729436 0.674606 13 1 0 -6.390384 0.509691 2.743436 14 1 0 -6.390386 2.837388 2.745441 15 6 0 -10.203639 1.673214 1.077816 16 6 0 -8.333055 0.900706 -0.115546 17 6 0 -8.333986 2.451249 -0.113633 18 1 0 -10.060691 1.671619 2.167356 19 1 0 -8.379604 0.433552 -1.113395 20 1 0 -8.381988 2.920609 -1.110435 21 1 0 -11.249180 1.673085 0.738466 22 8 0 -9.571736 2.834154 0.513984 23 8 0 -9.570544 0.514682 0.510387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342318 0.000000 3 C 2.401419 1.508854 0.000000 4 C 2.875186 2.489069 1.542303 0.000000 5 C 2.489242 2.875390 2.528056 1.543141 0.000000 6 C 1.508816 2.401393 2.600106 2.527996 1.542229 7 H 1.078701 2.161888 3.439222 3.883322 3.323629 8 H 2.161944 1.078711 2.242483 3.323482 3.883651 9 H 3.356645 2.193151 1.105547 2.193997 3.498125 10 H 3.870262 3.442813 2.169081 1.108114 2.195668 11 H 3.442877 3.870201 3.279896 2.195714 1.108135 12 H 2.193205 3.356646 3.705305 3.498119 2.194072 13 H 2.810384 3.320174 3.287256 2.191993 1.101368 14 H 3.319291 2.809621 2.179924 1.101392 2.192071 15 C 4.469216 4.469378 3.378595 3.258467 3.257789 16 C 2.425704 2.822279 2.540489 2.949023 2.510560 17 C 2.822457 2.425869 1.556481 2.510690 2.948755 18 H 4.718132 4.718428 3.547110 2.944086 2.943127 19 H 2.773338 3.321079 3.366779 3.994286 3.480703 20 H 3.321959 2.774297 2.207023 3.481088 3.994335 21 H 5.425360 5.425489 4.339445 4.333940 4.333319 22 O 4.119708 3.722794 2.472127 2.883193 3.448049 23 O 3.722651 4.119742 3.484760 3.449103 2.883400 6 7 8 9 10 6 C 0.000000 7 H 2.242493 0.000000 8 H 3.439223 2.615085 0.000000 9 H 3.705388 4.322599 2.470854 0.000000 10 H 3.280262 4.908441 4.243015 2.516175 0.000000 11 H 2.168990 4.243201 4.908493 4.186960 2.328445 12 H 1.105458 2.471071 4.322670 4.810366 4.187321 13 H 2.179968 3.395264 4.197315 4.182524 2.923670 14 H 3.286761 4.196135 3.394545 2.508873 1.769072 15 C 3.378216 5.420812 5.420993 3.959813 2.801397 16 C 1.556523 3.232530 3.808300 3.507735 3.331876 17 C 2.540566 3.808584 3.232585 2.201259 2.736661 18 H 3.546384 5.692501 5.692942 4.107344 2.275632 19 H 2.206612 3.295877 4.167143 4.265654 4.420684 20 H 3.367212 4.168223 3.296759 2.496872 3.708019 21 H 4.339168 6.334651 6.334762 4.810423 3.790963 22 O 3.484419 5.139391 4.510892 2.786597 2.514357 23 O 2.472156 4.510704 5.139310 4.350180 3.424789 11 12 13 14 15 11 H 0.000000 12 H 2.516308 0.000000 13 H 1.769020 2.509104 0.000000 14 H 2.924215 4.182187 2.327698 0.000000 15 C 2.799716 3.958781 4.320763 4.321709 0.000000 16 C 2.736110 2.200827 3.478598 3.963577 2.349461 17 C 3.330905 3.507470 3.963595 3.478648 2.349572 18 H 2.273446 4.105892 3.892699 3.894141 1.098878 19 H 3.707495 2.495986 4.340270 4.962462 3.108902 20 H 4.419778 4.265658 4.962997 4.340643 3.108512 21 H 3.789400 4.809461 5.383428 5.384369 1.099234 22 O 3.422739 4.349412 4.527095 3.885923 1.437007 23 O 2.514118 2.785908 3.885866 4.528116 1.437005 16 17 18 19 20 16 C 0.000000 17 C 1.550544 0.000000 18 H 2.964907 2.965171 0.000000 19 H 1.102771 2.252267 3.888726 0.000000 20 H 2.252156 1.102822 3.888693 2.487060 0.000000 21 H 3.135234 3.135278 1.858557 3.633221 3.632567 22 O 2.380936 1.439633 2.079472 3.135670 2.015369 23 O 1.439510 2.380918 2.079493 2.015338 3.134999 21 22 23 21 H 0.000000 22 O 2.052387 0.000000 23 O 2.052252 2.319475 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 2.018485 -0.671800 -0.648454 2 6 0 2.018758 0.670518 -0.649154 3 6 0 0.805096 1.299994 -0.010855 4 6 0 0.654943 0.772232 1.430540 5 6 0 0.654171 -0.770908 1.431246 6 6 0 0.804605 -1.300112 -0.009513 7 1 0 2.784389 -1.308514 -1.062679 8 1 0 2.784765 1.306570 -1.064229 9 1 0 0.831185 2.405152 -0.024153 10 1 0 -0.289096 1.165527 1.857185 11 1 0 -0.290526 -1.162918 1.857673 12 1 0 0.829751 -2.405213 -0.022086 13 1 0 1.466536 -1.163258 2.063017 14 1 0 1.468155 1.164439 2.061354 15 6 0 -2.298762 0.000189 0.291601 16 6 0 -0.396708 -0.775487 -0.848786 17 6 0 -0.396575 0.775057 -0.849342 18 1 0 -2.185753 0.000234 1.384653 19 1 0 -0.416208 -1.244200 -1.846799 20 1 0 -0.416881 1.242859 -1.847824 21 1 0 -3.334603 0.000226 -0.076299 22 8 0 -1.650796 1.159800 -0.256515 23 8 0 -1.651178 -1.159675 -0.256424 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9975349 1.1973920 1.0923272 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 390.0367605818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000358 -0.000976 0.000203 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112874482200 A.U. after 12 cycles NFock= 11 Conv=0.77D-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 0.005283690 0.001283955 -0.000831199 2 6 0.005243165 -0.001266106 -0.000869184 3 6 -0.004049195 0.002485930 -0.002388209 4 6 0.000174029 -0.000284342 0.003908592 5 6 0.000196032 0.000285372 0.003937082 6 6 -0.004095151 -0.002460382 -0.002426322 7 1 0.000586423 0.000132656 0.000570097 8 1 0.000590619 -0.000143634 0.000579469 9 1 0.000057137 0.001302475 0.000250539 10 1 0.000918954 -0.000326076 0.000389379 11 1 0.000925223 0.000330150 0.000394098 12 1 0.000101406 -0.001351146 0.000277932 13 1 0.001048495 0.000036760 0.000425959 14 1 0.001035987 -0.000048564 0.000426457 15 6 -0.002309707 -0.000000069 0.001100521 16 6 0.000812273 -0.003807059 -0.000718164 17 6 0.000753124 0.003823737 -0.000691862 18 1 0.000112638 0.000001462 0.000221648 19 1 -0.000706044 0.000397677 -0.002716408 20 1 -0.000667412 -0.000382071 -0.002674188 21 1 -0.000639228 0.000007313 0.000155275 22 8 -0.002671741 0.000782579 0.000331567 23 8 -0.002700718 -0.000800617 0.000346922 ------------------------------------------------------------------- Cartesian Forces: Max 0.005283690 RMS 0.001817808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005416121 RMS 0.001352698 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= -3.04D-03 DEPred=-3.44D-03 R= 8.85D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0138D-01 Trust test= 8.85D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00358 0.00598 0.01168 0.01194 0.01636 Eigenvalues --- 0.01805 0.01902 0.02768 0.03111 0.03627 Eigenvalues --- 0.03915 0.04264 0.04273 0.04909 0.04924 Eigenvalues --- 0.05125 0.05248 0.05457 0.06855 0.07223 Eigenvalues --- 0.07488 0.07678 0.07833 0.07873 0.07898 Eigenvalues --- 0.08442 0.08519 0.09697 0.10076 0.10409 Eigenvalues --- 0.11523 0.11559 0.12006 0.15990 0.16005 Eigenvalues --- 0.16188 0.18986 0.21263 0.21733 0.23781 Eigenvalues --- 0.24491 0.25889 0.26025 0.27990 0.28557 Eigenvalues --- 0.32587 0.32736 0.32808 0.33094 0.33147 Eigenvalues --- 0.33295 0.33442 0.33466 0.33706 0.33791 Eigenvalues --- 0.34929 0.35593 0.35950 0.36002 0.36013 Eigenvalues --- 0.39125 0.45541 0.51089 RFO step: Lambda=-1.44584262D-03 EMin= 3.57885284D-03 Quartic linear search produced a step of -0.05365. Iteration 1 RMS(Cart)= 0.02453561 RMS(Int)= 0.00037429 Iteration 2 RMS(Cart)= 0.00046685 RMS(Int)= 0.00008216 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00008216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53661 0.00015 -0.00011 0.00254 0.00251 2.53913 R2 2.85125 0.00542 0.00064 0.01479 0.01546 2.86671 R3 2.03845 0.00010 0.00013 -0.00032 -0.00019 2.03826 R4 2.85132 0.00541 0.00064 0.01475 0.01542 2.86674 R5 2.03847 0.00009 0.00012 -0.00033 -0.00021 2.03826 R6 2.91453 0.00474 0.00062 0.01340 0.01404 2.92857 R7 2.08918 0.00130 -0.00001 0.00373 0.00371 2.09289 R8 2.94132 0.00463 0.00419 -0.00343 0.00071 2.94203 R9 2.91611 0.00068 -0.00022 0.00442 0.00427 2.92039 R10 2.09403 -0.00073 0.00006 -0.00235 -0.00229 2.09174 R11 2.08133 0.00100 0.00006 0.00251 0.00257 2.08390 R12 2.91439 0.00475 0.00062 0.01347 0.01411 2.92850 R13 2.09407 -0.00074 0.00006 -0.00237 -0.00231 2.09176 R14 2.08128 0.00101 0.00006 0.00254 0.00260 2.08388 R15 2.08901 0.00135 -0.00001 0.00386 0.00384 2.09286 R16 2.94140 0.00468 0.00430 -0.00365 0.00059 2.94199 R17 2.07658 0.00023 0.00001 0.00059 0.00060 2.07718 R18 2.07725 0.00056 0.00005 0.00132 0.00137 2.07862 R19 2.71555 0.00177 0.00030 0.00234 0.00262 2.71817 R20 2.71555 0.00179 0.00030 0.00235 0.00264 2.71819 R21 2.93010 0.00404 0.00084 0.00591 0.00661 2.93671 R22 2.08393 0.00232 0.00007 0.00615 0.00622 2.09016 R23 2.72028 0.00394 0.00112 0.00459 0.00571 2.72599 R24 2.08403 0.00228 0.00007 0.00605 0.00612 2.09015 R25 2.72051 0.00390 0.00112 0.00447 0.00560 2.72611 A1 2.00073 0.00002 -0.00024 -0.00005 -0.00046 2.00027 A2 2.20175 -0.00027 -0.00014 -0.00024 -0.00051 2.20124 A3 2.08065 0.00024 0.00029 0.00065 0.00082 2.08146 A4 2.00072 0.00003 -0.00022 -0.00011 -0.00051 2.00022 A5 2.20184 -0.00028 -0.00015 -0.00026 -0.00054 2.20130 A6 2.08056 0.00025 0.00028 0.00075 0.00090 2.08146 A7 1.90806 -0.00241 0.00199 -0.03298 -0.03124 1.87683 A8 1.97466 0.00015 -0.00056 0.00172 0.00095 1.97560 A9 1.82596 0.00129 -0.00005 0.01318 0.01339 1.83936 A10 1.93436 -0.00003 -0.00042 -0.00153 -0.00211 1.93226 A11 1.88903 0.00154 -0.00082 0.01979 0.01911 1.90815 A12 1.92717 -0.00040 -0.00014 0.00130 0.00106 1.92823 A13 1.92055 0.00016 -0.00017 0.00011 -0.00021 1.92034 A14 1.89792 0.00051 -0.00088 0.01319 0.01233 1.91024 A15 1.91934 -0.00019 0.00125 -0.00952 -0.00827 1.91108 A16 1.93298 -0.00068 -0.00037 0.00441 0.00406 1.93704 A17 1.93500 0.00022 0.00026 -0.00774 -0.00751 1.92750 A18 1.85680 -0.00002 -0.00011 -0.00016 -0.00025 1.85655 A19 1.92055 0.00015 -0.00019 0.00018 -0.00017 1.92038 A20 1.93302 -0.00068 -0.00038 0.00437 0.00401 1.93704 A21 1.93492 0.00023 0.00027 -0.00768 -0.00744 1.92748 A22 1.89786 0.00051 -0.00089 0.01323 0.01236 1.91022 A23 1.91952 -0.00019 0.00127 -0.00965 -0.00837 1.91114 A24 1.85672 -0.00002 -0.00011 -0.00015 -0.00024 1.85648 A25 1.90836 -0.00242 0.00199 -0.03320 -0.03146 1.87690 A26 1.97488 0.00014 -0.00056 0.00156 0.00077 1.97565 A27 1.82579 0.00128 -0.00006 0.01333 0.01353 1.83931 A28 1.93465 -0.00004 -0.00042 -0.00173 -0.00232 1.93233 A29 1.88892 0.00153 -0.00083 0.01996 0.01926 1.90818 A30 1.92662 -0.00038 -0.00012 0.00164 0.00142 1.92804 A31 2.01509 -0.00014 -0.00010 -0.00015 -0.00025 2.01484 A32 1.91028 0.00005 -0.00006 -0.00074 -0.00081 1.90947 A33 1.91031 0.00006 -0.00006 -0.00070 -0.00077 1.90954 A34 1.87258 0.00028 0.00031 0.00138 0.00171 1.87429 A35 1.87240 0.00029 0.00031 0.00147 0.00180 1.87419 A36 1.87828 -0.00058 -0.00043 -0.00130 -0.00173 1.87655 A37 1.91471 -0.00044 -0.00078 0.00189 0.00098 1.91569 A38 1.93731 0.00065 -0.00012 0.00832 0.00824 1.94555 A39 1.93987 0.00123 0.00121 0.00444 0.00568 1.94555 A40 2.00944 -0.00044 0.00046 -0.01449 -0.01398 1.99546 A41 1.84119 -0.00080 -0.00032 -0.00125 -0.00156 1.83963 A42 1.81684 -0.00016 -0.00033 0.00100 0.00056 1.81740 A43 1.91466 -0.00042 -0.00080 0.00205 0.00112 1.91579 A44 1.93788 0.00062 -0.00012 0.00797 0.00788 1.94576 A45 1.93975 0.00122 0.00119 0.00448 0.00570 1.94546 A46 2.00922 -0.00043 0.00047 -0.01440 -0.01388 1.99534 A47 1.84110 -0.00080 -0.00030 -0.00127 -0.00155 1.83955 A48 1.81669 -0.00015 -0.00033 0.00109 0.00066 1.81735 A49 1.91160 0.00111 0.00067 0.00110 0.00176 1.91336 A50 1.91159 0.00109 0.00068 0.00106 0.00173 1.91333 D1 0.00000 0.00001 0.00003 -0.00004 -0.00001 -0.00001 D2 -3.12962 0.00014 0.00287 -0.03699 -0.03414 3.11942 D3 3.12989 -0.00014 -0.00286 0.03685 0.03401 -3.11928 D4 0.00027 0.00000 -0.00002 -0.00011 -0.00012 0.00015 D5 -0.97589 -0.00169 0.00117 -0.02605 -0.02471 -1.00060 D6 -3.14142 0.00008 0.00061 0.00011 0.00076 -3.14066 D7 1.04390 -0.00036 0.00110 -0.01136 -0.01027 1.03363 D8 2.17652 -0.00155 0.00386 -0.06017 -0.05620 2.12032 D9 0.01099 0.00022 0.00330 -0.03401 -0.03073 -0.01974 D10 -2.08687 -0.00023 0.00378 -0.04548 -0.04176 -2.12863 D11 0.97604 0.00168 -0.00122 0.02603 0.02464 1.00068 D12 3.14082 -0.00007 -0.00067 0.00045 -0.00026 3.14056 D13 -1.04384 0.00035 -0.00118 0.01151 0.01034 -1.03350 D14 -2.17663 0.00155 -0.00387 0.06020 0.05623 -2.12040 D15 -0.01185 -0.00020 -0.00332 0.03463 0.03133 0.01948 D16 2.08668 0.00022 -0.00383 0.04569 0.04193 2.12861 D17 -0.93002 -0.00158 0.00105 -0.02346 -0.02223 -0.95225 D18 -3.05006 -0.00117 0.00215 -0.03735 -0.03506 -3.08512 D19 1.20643 -0.00133 0.00210 -0.03939 -0.03714 1.16928 D20 -3.11829 -0.00002 0.00063 -0.00100 -0.00038 -3.11867 D21 1.04486 0.00039 0.00174 -0.01488 -0.01320 1.03166 D22 -0.98184 0.00022 0.00169 -0.01693 -0.01529 -0.99713 D23 1.04917 -0.00050 0.00157 -0.01441 -0.01286 1.03631 D24 -1.07086 -0.00008 0.00267 -0.02830 -0.02569 -1.09655 D25 -3.09757 -0.00025 0.00263 -0.03034 -0.02777 -3.12534 D26 0.98708 -0.00057 0.00073 -0.00883 -0.00809 0.97899 D27 -1.25345 -0.00014 0.00082 0.00244 0.00330 -1.25015 D28 3.01633 -0.00108 0.00058 -0.00650 -0.00592 3.01041 D29 -1.04600 0.00086 -0.00115 0.01342 0.01228 -1.03372 D30 2.99665 0.00129 -0.00106 0.02468 0.02367 3.02032 D31 0.98325 0.00035 -0.00131 0.01575 0.01445 0.99769 D32 3.11702 0.00017 -0.00004 0.00187 0.00182 3.11884 D33 0.87648 0.00059 0.00005 0.01314 0.01321 0.88969 D34 -1.13692 -0.00034 -0.00020 0.00420 0.00398 -1.13293 D35 0.00057 0.00000 0.00000 -0.00039 -0.00039 0.00017 D36 -2.09836 -0.00031 0.00145 -0.01982 -0.01838 -2.11674 D37 2.12790 0.00000 0.00166 -0.01755 -0.01591 2.11199 D38 2.09954 0.00030 -0.00144 0.01898 0.01755 2.11709 D39 0.00061 0.00000 0.00002 -0.00045 -0.00043 0.00018 D40 -2.05631 0.00031 0.00022 0.00182 0.00204 -2.05428 D41 -2.12660 -0.00001 -0.00165 0.01669 0.01506 -2.11154 D42 2.05766 -0.00031 -0.00019 -0.00274 -0.00292 2.05473 D43 0.00073 0.00000 0.00001 -0.00047 -0.00045 0.00028 D44 0.92920 0.00159 -0.00102 0.02399 0.02278 0.95198 D45 3.11817 0.00001 -0.00060 0.00097 0.00038 3.11855 D46 -1.04988 0.00051 -0.00151 0.01479 0.01329 -1.03659 D47 3.04925 0.00117 -0.00214 0.03788 0.03560 3.08485 D48 -1.04497 -0.00041 -0.00172 0.01486 0.01321 -1.03176 D49 1.07017 0.00009 -0.00264 0.02868 0.02611 1.09628 D50 -1.20726 0.00134 -0.00209 0.03989 0.03765 -1.16961 D51 0.98171 -0.00024 -0.00167 0.01687 0.01525 0.99696 D52 3.09685 0.00026 -0.00258 0.03069 0.02816 3.12501 D53 -0.98758 0.00057 -0.00073 0.00908 0.00834 -0.97925 D54 1.25285 0.00014 -0.00082 -0.00217 -0.00303 1.24982 D55 -3.01703 0.00109 -0.00056 0.00684 0.00627 -3.01076 D56 1.04570 -0.00087 0.00114 -0.01328 -0.01215 1.03355 D57 -2.99705 -0.00130 0.00105 -0.02453 -0.02352 -3.02057 D58 -0.98375 -0.00035 0.00130 -0.01552 -0.01422 -0.99797 D59 -3.11738 -0.00017 0.00004 -0.00169 -0.00163 -3.11901 D60 -0.87695 -0.00060 -0.00005 -0.01293 -0.01300 -0.88995 D61 1.13636 0.00035 0.00020 -0.00392 -0.00370 1.13266 D62 1.80787 -0.00020 0.00068 -0.00750 -0.00681 1.80106 D63 -2.27674 -0.00016 0.00073 -0.00725 -0.00651 -2.28325 D64 -0.26668 0.00003 0.00103 -0.00550 -0.00443 -0.27112 D65 -1.80748 0.00020 -0.00067 0.00733 0.00665 -1.80083 D66 2.27723 0.00015 -0.00072 0.00699 0.00627 2.28350 D67 0.26706 -0.00003 -0.00101 0.00530 0.00425 0.27130 D68 0.00033 0.00000 0.00000 -0.00017 -0.00017 0.00017 D69 2.20086 0.00015 -0.00047 0.00106 0.00058 2.20144 D70 -2.09029 -0.00077 -0.00082 -0.00582 -0.00663 -2.09691 D71 -2.19964 -0.00016 0.00046 -0.00167 -0.00119 -2.20083 D72 0.00088 -0.00001 -0.00001 -0.00044 -0.00044 0.00044 D73 1.99292 -0.00093 -0.00036 -0.00732 -0.00765 1.98528 D74 2.09116 0.00077 0.00084 0.00537 0.00619 2.09735 D75 -1.99150 0.00092 0.00037 0.00660 0.00694 -1.98456 D76 0.00054 0.00000 0.00002 -0.00028 -0.00027 0.00027 D77 1.91140 -0.00036 0.00008 0.00078 0.00076 1.91216 D78 -0.16274 -0.00001 0.00057 -0.00309 -0.00250 -0.16525 D79 -2.28510 0.00094 0.00035 0.01349 0.01382 -2.27128 D80 -1.91213 0.00034 -0.00009 -0.00051 -0.00050 -1.91263 D81 0.16185 0.00001 -0.00060 0.00356 0.00294 0.16480 D82 2.28385 -0.00093 -0.00036 -0.01288 -0.01321 2.27064 Item Value Threshold Converged? Maximum Force 0.005416 0.000450 NO RMS Force 0.001353 0.000300 NO Maximum Displacement 0.094966 0.001800 NO RMS Displacement 0.024673 0.001200 NO Predicted change in Energy=-7.420190D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.911063 1.005163 0.029115 2 6 0 -5.911688 2.348810 0.030621 3 6 0 -7.126418 2.979111 0.685211 4 6 0 -7.202567 2.446676 2.138616 5 6 0 -7.201963 0.901275 2.136835 6 6 0 -7.125150 0.372199 0.682279 7 1 0 -5.134618 0.370128 -0.367420 8 1 0 -5.135926 2.985503 -0.364593 9 1 0 -7.102437 4.086310 0.674457 10 1 0 -8.112821 2.842148 2.628787 11 1 0 -8.112005 0.503963 2.625936 12 1 0 -7.100182 -0.734931 0.668949 13 1 0 -6.345283 0.515900 2.714440 14 1 0 -6.346024 2.831407 2.716873 15 6 0 -10.229714 1.673373 1.063168 16 6 0 -8.349034 0.898890 -0.122981 17 6 0 -8.349854 2.452931 -0.121100 18 1 0 -10.087123 1.671993 2.153074 19 1 0 -8.396935 0.444374 -1.130203 20 1 0 -8.398680 2.909711 -1.127251 21 1 0 -11.275906 1.673268 0.723474 22 8 0 -9.594891 2.834580 0.499629 23 8 0 -9.593756 0.514330 0.496441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343648 0.000000 3 C 2.409153 1.517015 0.000000 4 C 2.862854 2.473780 1.549732 0.000000 5 C 2.473803 2.862919 2.535808 1.545402 0.000000 6 C 1.516995 2.409178 2.606914 2.535817 1.549695 7 H 1.078599 2.162743 3.447040 3.855993 3.290491 8 H 2.162774 1.078601 2.250375 3.290500 3.856120 9 H 3.365904 2.202570 1.107511 2.200497 3.506124 10 H 3.870471 3.440760 2.183858 1.106900 2.199697 11 H 3.440759 3.870467 3.296081 2.199703 1.106912 12 H 2.202571 3.365923 3.714170 3.506142 2.200505 13 H 2.763855 3.278788 3.285628 2.189614 1.102744 14 H 3.278475 2.763602 2.181394 1.102753 2.189631 15 C 4.490714 4.490847 3.387957 3.304271 3.303963 16 C 2.445022 2.840162 2.544658 2.970665 2.534274 17 C 2.840123 2.445099 1.556856 2.534290 2.970448 18 H 4.732371 4.732561 3.553723 2.986805 2.986372 19 H 2.799654 3.339288 3.366725 4.015085 3.508598 20 H 3.339570 2.800073 2.215511 3.508701 4.014998 21 H 5.450691 5.450801 4.350281 4.380968 4.380705 22 O 4.139896 3.744586 2.479655 2.925741 3.484855 23 O 3.744534 4.140039 3.492640 3.485468 2.925969 6 7 8 9 10 6 C 0.000000 7 H 2.250354 0.000000 8 H 3.447073 2.615377 0.000000 9 H 3.714189 4.332185 2.481646 0.000000 10 H 3.296215 4.894673 4.224071 2.527492 0.000000 11 H 2.183815 4.224089 4.894727 4.202465 2.338187 12 H 1.107492 2.481664 4.332222 4.821245 4.202606 13 H 2.181404 3.314336 4.128187 4.181225 2.922834 14 H 3.285470 4.127743 3.314138 2.513644 1.769024 15 C 3.387690 5.450232 5.450400 3.969033 2.880700 16 C 1.556836 3.266773 3.838802 3.514194 3.377022 17 C 2.544555 3.838812 3.266842 2.203835 2.787392 18 H 3.553306 5.707455 5.707741 4.113828 2.343808 19 H 2.215341 3.351129 4.204484 4.265703 4.467667 20 H 3.366786 4.204869 3.351561 2.512128 3.767506 21 H 4.350086 6.372098 6.372222 4.821101 3.873191 22 O 3.492320 5.169074 4.544450 2.794587 2.594205 23 O 2.479667 4.544333 5.169171 4.358601 3.486948 11 12 13 14 15 11 H 0.000000 12 H 2.527537 0.000000 13 H 1.768978 2.513660 0.000000 14 H 2.923005 4.181090 2.315509 0.000000 15 C 2.880009 3.968540 4.376671 4.377080 0.000000 16 C 2.787237 2.203669 3.494662 3.976360 2.354513 17 C 3.376575 3.514018 3.976265 3.494663 2.354586 18 H 2.342858 4.113116 3.956394 3.957010 1.099194 19 H 3.767402 2.511828 4.358403 4.970328 3.111333 20 H 4.467239 4.265660 4.970450 4.358534 3.111134 21 H 3.872584 4.820692 5.441920 5.442303 1.099959 22 O 3.485959 4.358171 4.565262 3.933359 1.438394 23 O 2.594309 2.794338 3.933459 4.565843 1.438402 16 17 18 19 20 16 C 0.000000 17 C 1.554042 0.000000 18 H 2.966322 2.966451 0.000000 19 H 1.106063 2.248290 3.891489 0.000000 20 H 2.248206 1.106062 3.891441 2.465340 0.000000 21 H 3.143680 3.143718 1.859291 3.637963 3.637637 22 O 2.384680 1.442595 2.080331 3.131220 2.020719 23 O 1.442533 2.384706 2.080391 2.020704 3.130884 21 22 23 21 H 0.000000 22 O 2.055374 0.000000 23 O 2.055312 2.320252 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 2.016280 -0.672242 -0.668840 2 6 0 2.016501 0.671406 -0.669288 3 6 0 0.795486 1.303420 -0.028182 4 6 0 0.704002 0.773149 1.425129 5 6 0 0.703633 -0.772253 1.425594 6 6 0 0.795111 -1.303494 -0.027324 7 1 0 2.796368 -1.308339 -1.056421 8 1 0 2.796709 1.307037 -1.057397 9 1 0 0.820286 2.410587 -0.040293 10 1 0 -0.211007 1.169904 1.905307 11 1 0 -0.211662 -1.168283 1.905852 12 1 0 0.819506 -2.410658 -0.038791 13 1 0 1.554060 -1.157324 2.012567 14 1 0 1.554779 1.158185 2.011636 15 6 0 -2.312382 0.000178 0.319621 16 6 0 -0.420060 -0.777210 -0.845933 17 6 0 -0.419902 0.776833 -0.846313 18 1 0 -2.181046 0.000295 1.410941 19 1 0 -0.457857 -1.233161 -1.852937 20 1 0 -0.458051 1.232179 -1.853576 21 1 0 -3.355013 0.000234 -0.030851 22 8 0 -1.671033 1.160165 -0.239019 23 8 0 -1.671353 -1.160087 -0.238833 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9936173 1.1827165 1.0795694 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 388.9870719973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.000062 -0.007951 -0.000022 Ang= -0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113589667733 A.U. after 12 cycles NFock= 11 Conv=0.53D-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 0.000942591 0.001873938 0.000487628 2 6 0.000914719 -0.001871594 0.000473859 3 6 -0.001122915 -0.000475596 -0.001052851 4 6 -0.000948162 -0.000575184 0.000453167 5 6 -0.000951880 0.000573613 0.000476858 6 6 -0.001123786 0.000466488 -0.001056390 7 1 -0.000317435 0.000102353 -0.000090304 8 1 -0.000316469 -0.000106557 -0.000084271 9 1 -0.000100860 -0.000314767 -0.000001256 10 1 0.000663637 -0.000575427 -0.000891547 11 1 0.000665135 0.000580105 -0.000889941 12 1 -0.000087231 0.000300300 0.000009969 13 1 0.000365065 -0.000185121 0.000254324 14 1 0.000357856 0.000182480 0.000256592 15 6 -0.000030935 -0.000001344 0.000589255 16 6 0.001371999 -0.001801236 0.001062962 17 6 0.001335242 0.001811575 0.001080843 18 1 0.000197464 -0.000002274 -0.000099155 19 1 -0.000198275 0.000073929 -0.000519455 20 1 -0.000182474 -0.000062786 -0.000511687 21 1 0.000079976 0.000003449 0.000070300 22 8 -0.000750046 -0.000067457 -0.000016735 23 8 -0.000763214 0.000071114 -0.000002164 ------------------------------------------------------------------- Cartesian Forces: Max 0.001873938 RMS 0.000722318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001550113 RMS 0.000321813 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -7.15D-04 DEPred=-7.42D-04 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 8.4853D-01 5.6643D-01 Trust test= 9.64D-01 RLast= 1.89D-01 DXMaxT set to 5.66D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00359 0.00595 0.01135 0.01281 0.01641 Eigenvalues --- 0.01905 0.01968 0.02751 0.03098 0.03612 Eigenvalues --- 0.03936 0.04325 0.04380 0.04903 0.05007 Eigenvalues --- 0.05049 0.05238 0.05451 0.06675 0.06838 Eigenvalues --- 0.07264 0.07696 0.07817 0.07862 0.07892 Eigenvalues --- 0.08425 0.08551 0.09446 0.10081 0.10373 Eigenvalues --- 0.11549 0.11682 0.11992 0.15974 0.16003 Eigenvalues --- 0.16277 0.18918 0.21197 0.21772 0.23679 Eigenvalues --- 0.24197 0.25892 0.26163 0.27980 0.28587 Eigenvalues --- 0.32680 0.32736 0.32777 0.33094 0.33207 Eigenvalues --- 0.33295 0.33466 0.33470 0.33701 0.33790 Eigenvalues --- 0.35288 0.35586 0.35978 0.36002 0.36076 Eigenvalues --- 0.39119 0.45020 0.51442 RFO step: Lambda=-1.20709934D-04 EMin= 3.58923818D-03 Quartic linear search produced a step of -0.01190. Iteration 1 RMS(Cart)= 0.00912726 RMS(Int)= 0.00004516 Iteration 2 RMS(Cart)= 0.00005829 RMS(Int)= 0.00000719 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53913 -0.00155 -0.00003 -0.00334 -0.00337 2.53576 R2 2.86671 0.00050 -0.00018 0.00234 0.00216 2.86887 R3 2.03826 -0.00026 0.00000 -0.00077 -0.00077 2.03749 R4 2.86674 0.00049 -0.00018 0.00231 0.00213 2.86888 R5 2.03826 -0.00026 0.00000 -0.00078 -0.00078 2.03748 R6 2.92857 -0.00024 -0.00017 0.00087 0.00071 2.92928 R7 2.09289 -0.00032 -0.00004 -0.00053 -0.00058 2.09232 R8 2.94203 -0.00120 -0.00001 -0.00618 -0.00618 2.93585 R9 2.92039 -0.00117 -0.00005 -0.00237 -0.00243 2.91796 R10 2.09174 -0.00115 0.00003 -0.00375 -0.00372 2.08802 R11 2.08390 0.00048 -0.00003 0.00167 0.00164 2.08554 R12 2.92850 -0.00023 -0.00017 0.00092 0.00075 2.92925 R13 2.09176 -0.00115 0.00003 -0.00376 -0.00373 2.08803 R14 2.08388 0.00048 -0.00003 0.00169 0.00166 2.08554 R15 2.09286 -0.00030 -0.00005 -0.00048 -0.00052 2.09234 R16 2.94199 -0.00117 -0.00001 -0.00607 -0.00608 2.93591 R17 2.07718 -0.00007 -0.00001 -0.00015 -0.00016 2.07702 R18 2.07862 -0.00010 -0.00002 -0.00015 -0.00017 2.07845 R19 2.71817 0.00020 -0.00003 0.00004 0.00001 2.71818 R20 2.71819 0.00020 -0.00003 0.00005 0.00001 2.71820 R21 2.93671 0.00049 -0.00008 0.00418 0.00410 2.94081 R22 2.09016 0.00045 -0.00007 0.00200 0.00193 2.09209 R23 2.72599 0.00061 -0.00007 0.00200 0.00194 2.72793 R24 2.09015 0.00045 -0.00007 0.00198 0.00191 2.09206 R25 2.72611 0.00059 -0.00007 0.00193 0.00187 2.72798 A1 2.00027 0.00002 0.00001 -0.00044 -0.00044 1.99983 A2 2.20124 0.00005 0.00001 0.00064 0.00064 2.20189 A3 2.08146 -0.00007 -0.00001 -0.00012 -0.00013 2.08133 A4 2.00022 0.00003 0.00001 -0.00040 -0.00040 1.99982 A5 2.20130 0.00004 0.00001 0.00059 0.00060 2.20190 A6 2.08146 -0.00007 -0.00001 -0.00012 -0.00013 2.08133 A7 1.87683 -0.00024 0.00037 -0.00467 -0.00429 1.87253 A8 1.97560 0.00005 -0.00001 0.00054 0.00053 1.97613 A9 1.83936 0.00057 -0.00016 0.00766 0.00749 1.84685 A10 1.93226 0.00008 0.00003 -0.00054 -0.00052 1.93174 A11 1.90815 -0.00028 -0.00023 -0.00142 -0.00164 1.90651 A12 1.92823 -0.00017 -0.00001 -0.00138 -0.00140 1.92683 A13 1.92034 0.00006 0.00000 -0.00031 -0.00031 1.92002 A14 1.91024 -0.00023 -0.00015 -0.00253 -0.00268 1.90756 A15 1.91108 0.00008 0.00010 0.00114 0.00124 1.91232 A16 1.93704 0.00000 -0.00005 -0.00240 -0.00245 1.93458 A17 1.92750 -0.00006 0.00009 0.00168 0.00177 1.92926 A18 1.85655 0.00014 0.00000 0.00251 0.00251 1.85906 A19 1.92038 0.00005 0.00000 -0.00035 -0.00035 1.92003 A20 1.93704 0.00000 -0.00005 -0.00241 -0.00246 1.93458 A21 1.92748 -0.00005 0.00009 0.00170 0.00179 1.92927 A22 1.91022 -0.00022 -0.00015 -0.00250 -0.00265 1.90756 A23 1.91114 0.00008 0.00010 0.00110 0.00120 1.91234 A24 1.85648 0.00014 0.00000 0.00254 0.00254 1.85903 A25 1.87690 -0.00024 0.00037 -0.00477 -0.00440 1.87251 A26 1.97565 0.00005 -0.00001 0.00048 0.00047 1.97612 A27 1.83931 0.00056 -0.00016 0.00770 0.00753 1.84684 A28 1.93233 0.00008 0.00003 -0.00062 -0.00060 1.93173 A29 1.90818 -0.00029 -0.00023 -0.00142 -0.00163 1.90655 A30 1.92804 -0.00016 -0.00002 -0.00117 -0.00120 1.92684 A31 2.01484 0.00008 0.00000 0.00101 0.00102 2.01586 A32 1.90947 -0.00002 0.00001 0.00030 0.00032 1.90978 A33 1.90954 -0.00002 0.00001 0.00027 0.00029 1.90983 A34 1.87429 -0.00009 -0.00002 -0.00021 -0.00022 1.87406 A35 1.87419 -0.00008 -0.00002 -0.00016 -0.00017 1.87402 A36 1.87655 0.00013 0.00002 -0.00141 -0.00143 1.87512 A37 1.91569 -0.00013 -0.00001 -0.00063 -0.00064 1.91505 A38 1.94555 0.00029 -0.00010 0.00503 0.00493 1.95048 A39 1.94555 0.00002 -0.00007 -0.00149 -0.00155 1.94400 A40 1.99546 -0.00023 0.00017 -0.00313 -0.00296 1.99249 A41 1.83963 -0.00006 0.00002 -0.00145 -0.00145 1.83819 A42 1.81740 0.00009 -0.00001 0.00131 0.00130 1.81870 A43 1.91579 -0.00013 -0.00001 -0.00068 -0.00070 1.91509 A44 1.94576 0.00029 -0.00009 0.00485 0.00476 1.95052 A45 1.94546 0.00002 -0.00007 -0.00149 -0.00155 1.94390 A46 1.99534 -0.00022 0.00017 -0.00303 -0.00286 1.99247 A47 1.83955 -0.00005 0.00002 -0.00137 -0.00136 1.83819 A48 1.81735 0.00009 -0.00001 0.00138 0.00137 1.81872 A49 1.91336 -0.00004 -0.00002 -0.00040 -0.00047 1.91289 A50 1.91333 -0.00004 -0.00002 -0.00037 -0.00043 1.91289 D1 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 D2 3.11942 0.00020 0.00041 0.00412 0.00453 3.12395 D3 -3.11928 -0.00020 -0.00040 -0.00421 -0.00461 -3.12389 D4 0.00015 0.00000 0.00000 -0.00013 -0.00012 0.00003 D5 -1.00060 -0.00009 0.00029 -0.00430 -0.00400 -1.00460 D6 -3.14066 -0.00005 -0.00001 -0.00043 -0.00043 -3.14109 D7 1.03363 -0.00025 0.00012 -0.00437 -0.00425 1.02938 D8 2.12032 0.00010 0.00067 -0.00035 0.00032 2.12064 D9 -0.01974 0.00014 0.00037 0.00352 0.00389 -0.01585 D10 -2.12863 -0.00006 0.00050 -0.00042 0.00007 -2.12856 D11 1.00068 0.00009 -0.00029 0.00416 0.00386 1.00454 D12 3.14056 0.00005 0.00000 0.00051 0.00051 3.14107 D13 -1.03350 0.00024 -0.00012 0.00421 0.00409 -1.02941 D14 -2.12040 -0.00010 -0.00067 0.00037 -0.00030 -2.12070 D15 0.01948 -0.00014 -0.00037 -0.00328 -0.00366 0.01583 D16 2.12861 0.00006 -0.00050 0.00042 -0.00007 2.12853 D17 -0.95225 -0.00009 0.00026 -0.00374 -0.00347 -0.95573 D18 -3.08512 0.00001 0.00042 0.00110 0.00152 -3.08359 D19 1.16928 -0.00007 0.00044 -0.00112 -0.00068 1.16861 D20 -3.11867 -0.00005 0.00000 -0.00094 -0.00094 -3.11960 D21 1.03166 0.00006 0.00016 0.00391 0.00406 1.03572 D22 -0.99713 -0.00003 0.00018 0.00168 0.00186 -0.99527 D23 1.03631 0.00031 0.00015 0.00208 0.00223 1.03854 D24 -1.09655 0.00041 0.00031 0.00692 0.00723 -1.08932 D25 -3.12534 0.00032 0.00033 0.00469 0.00503 -3.12031 D26 0.97899 -0.00031 0.00010 -0.00377 -0.00367 0.97532 D27 -1.25015 -0.00013 -0.00004 -0.00294 -0.00298 -1.25313 D28 3.01041 -0.00044 0.00007 -0.00676 -0.00670 3.00371 D29 -1.03372 -0.00019 -0.00015 -0.00165 -0.00180 -1.03552 D30 3.02032 -0.00001 -0.00028 -0.00082 -0.00110 3.01922 D31 0.99769 -0.00032 -0.00017 -0.00465 -0.00482 0.99287 D32 3.11884 0.00001 -0.00002 0.00085 0.00083 3.11967 D33 0.88969 0.00018 -0.00016 0.00168 0.00153 0.89121 D34 -1.13293 -0.00012 -0.00005 -0.00214 -0.00220 -1.13513 D35 0.00017 0.00000 0.00000 -0.00021 -0.00021 -0.00003 D36 -2.11674 0.00024 0.00022 0.00476 0.00497 -2.11176 D37 2.11199 0.00010 0.00019 0.00204 0.00223 2.11422 D38 2.11709 -0.00024 -0.00021 -0.00518 -0.00539 2.11170 D39 0.00018 0.00000 0.00001 -0.00022 -0.00021 -0.00003 D40 -2.05428 -0.00014 -0.00002 -0.00293 -0.00296 -2.05723 D41 -2.11154 -0.00010 -0.00018 -0.00252 -0.00270 -2.11424 D42 2.05473 0.00014 0.00003 0.00245 0.00248 2.05721 D43 0.00028 0.00000 0.00001 -0.00027 -0.00026 0.00001 D44 0.95198 0.00010 -0.00027 0.00408 0.00380 0.95578 D45 3.11855 0.00004 0.00000 0.00108 0.00107 3.11962 D46 -1.03659 -0.00030 -0.00016 -0.00174 -0.00190 -1.03848 D47 3.08485 -0.00001 -0.00042 -0.00078 -0.00120 3.08364 D48 -1.03176 -0.00006 -0.00016 -0.00378 -0.00394 -1.03570 D49 1.09628 -0.00040 -0.00031 -0.00659 -0.00690 1.08938 D50 -1.16961 0.00008 -0.00045 0.00148 0.00103 -1.16859 D51 0.99696 0.00002 -0.00018 -0.00152 -0.00171 0.99525 D52 3.12501 -0.00032 -0.00034 -0.00434 -0.00467 3.12034 D53 -0.97925 0.00030 -0.00010 0.00397 0.00387 -0.97538 D54 1.24982 0.00013 0.00004 0.00318 0.00322 1.25304 D55 -3.01076 0.00044 -0.00007 0.00703 0.00696 -3.00380 D56 1.03355 0.00018 0.00014 0.00176 0.00190 1.03545 D57 -3.02057 0.00001 0.00028 0.00097 0.00125 -3.01933 D58 -0.99797 0.00032 0.00017 0.00482 0.00499 -0.99297 D59 -3.11901 -0.00001 0.00002 -0.00072 -0.00070 -3.11971 D60 -0.88995 -0.00019 0.00015 -0.00151 -0.00135 -0.89130 D61 1.13266 0.00013 0.00004 0.00234 0.00240 1.13506 D62 1.80106 -0.00018 0.00008 -0.01636 -0.01629 1.78477 D63 -2.28325 -0.00015 0.00008 -0.01505 -0.01497 -2.29822 D64 -0.27112 -0.00022 0.00005 -0.01604 -0.01599 -0.28710 D65 -1.80083 0.00018 -0.00008 0.01625 0.01618 -1.78465 D66 2.28350 0.00015 -0.00007 0.01492 0.01484 2.29834 D67 0.27130 0.00022 -0.00005 0.01595 0.01590 0.28720 D68 0.00017 0.00000 0.00000 -0.00012 -0.00012 0.00005 D69 2.20144 0.00011 -0.00001 0.00349 0.00348 2.20491 D70 -2.09691 0.00008 0.00008 0.00279 0.00287 -2.09405 D71 -2.20083 -0.00012 0.00001 -0.00394 -0.00392 -2.20475 D72 0.00044 -0.00001 0.00001 -0.00033 -0.00032 0.00012 D73 1.98528 -0.00004 0.00009 -0.00102 -0.00093 1.98434 D74 2.09735 -0.00007 -0.00007 -0.00306 -0.00313 2.09422 D75 -1.98456 0.00003 -0.00008 0.00055 0.00047 -1.98409 D76 0.00027 0.00000 0.00000 -0.00014 -0.00014 0.00013 D77 1.91216 -0.00029 -0.00001 -0.01198 -0.01199 1.90017 D78 -0.16525 -0.00012 0.00003 -0.00956 -0.00952 -0.17477 D79 -2.27128 0.00013 -0.00016 -0.00596 -0.00612 -2.27740 D80 -1.91263 0.00029 0.00001 0.01223 0.01223 -1.90039 D81 0.16480 0.00011 -0.00004 0.00979 0.00975 0.17455 D82 2.27064 -0.00012 0.00016 0.00638 0.00653 2.27717 Item Value Threshold Converged? Maximum Force 0.001550 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.056329 0.001800 NO RMS Displacement 0.009124 0.001200 NO Predicted change in Energy=-6.066470D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.905879 1.006041 0.034909 2 6 0 -5.906577 2.347907 0.036414 3 6 0 -7.128614 2.978071 0.680061 4 6 0 -7.209643 2.445962 2.133719 5 6 0 -7.208816 0.901846 2.131953 6 6 0 -7.127266 0.373146 0.677095 7 1 0 -5.128142 0.370725 -0.357514 8 1 0 -5.129524 2.984920 -0.354599 9 1 0 -7.105736 4.084991 0.669564 10 1 0 -8.123349 2.838075 2.615656 11 1 0 -8.122093 0.507657 2.613023 12 1 0 -7.103223 -0.733732 0.664079 13 1 0 -6.355231 0.514434 2.714437 14 1 0 -6.356463 2.832944 2.717081 15 6 0 -10.219406 1.673516 1.074149 16 6 0 -8.348435 0.897795 -0.127406 17 6 0 -8.349235 2.454005 -0.125582 18 1 0 -10.057314 1.672270 2.161241 19 1 0 -8.399710 0.445812 -1.136721 20 1 0 -8.401094 2.908277 -1.133826 21 1 0 -11.271106 1.673382 0.752220 22 8 0 -9.594156 2.834055 0.498649 23 8 0 -9.593025 0.515012 0.495756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341867 0.000000 3 C 2.408361 1.518144 0.000000 4 C 2.859752 2.471090 1.550106 0.000000 5 C 2.471051 2.859756 2.534785 1.544118 0.000000 6 C 1.518139 2.408367 2.604927 2.534780 1.550092 7 H 1.078191 2.161108 3.446259 3.852986 3.287664 8 H 2.161112 1.078187 2.250983 3.287719 3.852998 9 H 3.364874 2.203706 1.107205 2.200219 3.504514 10 H 3.864425 3.436107 2.180740 1.104932 2.195296 11 H 3.436083 3.864446 3.290333 2.195296 1.104938 12 H 2.203701 3.364881 3.711925 3.504515 2.200209 13 H 2.761063 3.276389 3.287297 2.190446 1.103622 14 H 3.276377 2.761092 2.183284 1.103622 2.190438 15 C 4.486877 4.486892 3.377894 3.282992 3.282999 16 C 2.450335 2.844702 2.543131 2.967550 2.530504 17 C 2.844705 2.450322 1.553583 2.530450 2.967528 18 H 4.711642 4.711687 3.532181 2.951032 2.950992 19 H 2.811720 3.348123 3.365816 4.014055 3.508622 20 H 3.348215 2.811778 2.216814 3.508582 4.014051 21 H 5.453948 5.453947 4.343693 4.359002 4.359029 22 O 4.142472 3.748098 2.476398 2.917185 3.477206 23 O 3.748138 4.142511 3.489119 3.477355 2.917402 6 7 8 9 10 6 C 0.000000 7 H 2.250981 0.000000 8 H 3.446263 2.614197 0.000000 9 H 3.711915 4.331459 2.482837 0.000000 10 H 3.290300 4.888642 4.219830 2.525393 0.000000 11 H 2.180732 4.219784 4.888669 4.196109 2.330420 12 H 1.107216 2.482825 4.331462 4.818727 4.196084 13 H 2.183292 3.311085 4.126093 4.182540 2.921525 14 H 3.287291 4.126066 3.311146 2.514231 1.769803 15 C 3.377861 5.446824 5.446834 3.959020 2.850595 16 C 1.553618 3.271244 3.843057 3.512503 3.367452 17 C 2.543122 3.843083 3.271216 2.199695 2.777214 18 H 3.532081 5.686377 5.686441 4.093670 2.303436 19 H 2.216827 3.363920 4.213419 4.263878 4.458658 20 H 3.365852 4.213555 3.363962 2.512931 3.760410 21 H 4.343693 6.376867 6.376850 4.813834 3.838916 22 O 3.489049 5.171681 4.547937 2.790391 2.577790 23 O 2.476485 4.547974 5.171691 4.354488 3.471389 11 12 13 14 15 11 H 0.000000 12 H 2.525376 0.000000 13 H 1.769783 2.514235 0.000000 14 H 2.921513 4.182540 2.318512 0.000000 15 C 2.850629 3.958990 4.354982 4.354977 0.000000 16 C 2.777299 2.199746 3.492262 3.975406 2.354997 17 C 3.367466 3.512518 3.975386 3.492200 2.355008 18 H 2.303370 4.093531 3.918167 3.918217 1.099110 19 H 3.760516 2.512983 4.360737 4.972428 3.115526 20 H 4.458666 4.263937 4.972441 4.360697 3.115453 21 H 3.838983 4.813857 5.418421 5.418393 1.099869 22 O 3.471264 4.354448 4.558617 3.924805 1.438398 23 O 2.578084 2.790486 3.925030 4.558775 1.438410 16 17 18 19 20 16 C 0.000000 17 C 1.556211 0.000000 18 H 2.959389 2.959427 0.000000 19 H 1.107085 2.248953 3.889525 0.000000 20 H 2.248931 1.107072 3.889505 2.462467 0.000000 21 H 3.149172 3.149166 1.859740 3.649650 3.649535 22 O 2.385973 1.443583 2.080498 3.131269 2.023334 23 O 1.443558 2.385953 2.080540 2.023307 3.131126 21 22 23 21 H 0.000000 22 O 2.055146 0.000000 23 O 2.055128 2.319045 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 2.022890 -0.671016 -0.657193 2 6 0 2.022903 0.670851 -0.657350 3 6 0 0.792947 1.302457 -0.030417 4 6 0 0.692742 0.772191 1.422720 5 6 0 0.692753 -0.771927 1.422866 6 6 0 0.792916 -1.302470 -0.030158 7 1 0 2.805315 -1.307229 -1.038692 8 1 0 2.805318 1.306968 -1.039015 9 1 0 0.816561 2.409350 -0.041979 10 1 0 -0.226937 1.165383 1.892256 11 1 0 -0.226914 -1.165037 1.892511 12 1 0 0.816524 -2.409377 -0.041497 13 1 0 1.538484 -1.159067 2.016872 14 1 0 1.538480 1.159444 2.016643 15 6 0 -2.303416 0.000023 0.325073 16 6 0 -0.417409 -0.778173 -0.851107 17 6 0 -0.417385 0.778038 -0.851211 18 1 0 -2.155467 0.000038 1.414180 19 1 0 -0.455808 -1.231379 -1.860446 20 1 0 -0.455890 1.231088 -1.860602 21 1 0 -3.350843 0.000045 -0.010498 22 8 0 -1.670107 1.159518 -0.243681 23 8 0 -1.670201 -1.159527 -0.243703 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9972231 1.1853093 1.0813767 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 389.1897586861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000103 0.001492 -0.000045 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113649274651 A.U. after 10 cycles NFock= 9 Conv=0.66D-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 -0.000176551 -0.000326839 -0.000031610 2 6 -0.000180994 0.000326605 -0.000024297 3 6 0.000585995 0.000011678 -0.000265249 4 6 -0.000073586 -0.000008284 0.000476669 5 6 -0.000085827 0.000006858 0.000483683 6 6 0.000576536 -0.000014836 -0.000272000 7 1 -0.000102223 -0.000117077 0.000019480 8 1 -0.000100595 0.000117537 0.000020288 9 1 0.000145754 -0.000047835 -0.000016189 10 1 0.000011447 0.000081793 -0.000065898 11 1 0.000012646 -0.000079990 -0.000067464 12 1 0.000142595 0.000053855 -0.000017937 13 1 -0.000007074 -0.000018123 -0.000034793 14 1 -0.000008805 0.000018991 -0.000032579 15 6 -0.000022304 -0.000003780 0.000203855 16 6 0.000220871 -0.000396447 0.000088922 17 6 0.000199200 0.000393323 0.000089386 18 1 0.000053339 -0.000002233 0.000002792 19 1 -0.000199673 0.000090433 0.000180538 20 1 -0.000200255 -0.000088031 0.000175570 21 1 0.000094467 0.000000588 0.000066507 22 8 -0.000440618 -0.000070330 -0.000496364 23 8 -0.000444345 0.000072145 -0.000483311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000585995 RMS 0.000215712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000396467 RMS 0.000112269 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.96D-05 DEPred=-6.07D-05 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 5.66D-02 DXNew= 9.5261D-01 1.6987D-01 Trust test= 9.83D-01 RLast= 5.66D-02 DXMaxT set to 5.66D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00359 0.00596 0.00980 0.01250 0.01638 Eigenvalues --- 0.01905 0.01939 0.02751 0.03104 0.03619 Eigenvalues --- 0.03934 0.04345 0.04380 0.04908 0.04936 Eigenvalues --- 0.05091 0.05223 0.05403 0.06840 0.07174 Eigenvalues --- 0.07297 0.07698 0.07852 0.07881 0.08234 Eigenvalues --- 0.08408 0.08961 0.09262 0.10090 0.10349 Eigenvalues --- 0.11538 0.11634 0.11985 0.15982 0.16032 Eigenvalues --- 0.16247 0.18910 0.20943 0.21766 0.23517 Eigenvalues --- 0.24196 0.25890 0.27137 0.27975 0.29504 Eigenvalues --- 0.32557 0.32736 0.32932 0.33095 0.33295 Eigenvalues --- 0.33420 0.33466 0.33640 0.33772 0.33935 Eigenvalues --- 0.35280 0.35557 0.35969 0.36002 0.36047 Eigenvalues --- 0.39098 0.44601 0.53031 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.85615511D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98269 0.01731 Iteration 1 RMS(Cart)= 0.00180151 RMS(Int)= 0.00000454 Iteration 2 RMS(Cart)= 0.00000530 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53576 0.00033 0.00006 0.00007 0.00012 2.53589 R2 2.86887 -0.00027 -0.00004 -0.00073 -0.00077 2.86810 R3 2.03749 -0.00001 0.00001 -0.00014 -0.00013 2.03736 R4 2.86888 -0.00027 -0.00004 -0.00075 -0.00079 2.86809 R5 2.03748 -0.00001 0.00001 -0.00014 -0.00012 2.03735 R6 2.92928 0.00039 -0.00001 0.00129 0.00128 2.93055 R7 2.09232 -0.00004 0.00001 -0.00024 -0.00023 2.09209 R8 2.93585 0.00034 0.00011 0.00032 0.00042 2.93627 R9 2.91796 0.00019 0.00004 0.00028 0.00032 2.91828 R10 2.08802 -0.00001 0.00006 -0.00051 -0.00044 2.08758 R11 2.08554 -0.00002 -0.00003 0.00014 0.00012 2.08566 R12 2.92925 0.00040 -0.00001 0.00131 0.00130 2.93055 R13 2.08803 -0.00001 0.00006 -0.00051 -0.00045 2.08758 R14 2.08554 -0.00002 -0.00003 0.00015 0.00012 2.08566 R15 2.09234 -0.00005 0.00001 -0.00025 -0.00024 2.09210 R16 2.93591 0.00032 0.00011 0.00025 0.00035 2.93626 R17 2.07702 0.00001 0.00000 0.00000 0.00001 2.07702 R18 2.07845 -0.00011 0.00000 -0.00035 -0.00035 2.07810 R19 2.71818 0.00000 0.00000 -0.00002 -0.00002 2.71816 R20 2.71820 -0.00001 0.00000 -0.00004 -0.00004 2.71816 R21 2.94081 0.00025 -0.00007 0.00139 0.00132 2.94213 R22 2.09209 -0.00019 -0.00003 -0.00036 -0.00039 2.09170 R23 2.72793 0.00017 -0.00003 0.00057 0.00054 2.72847 R24 2.09206 -0.00019 -0.00003 -0.00034 -0.00037 2.09169 R25 2.72798 0.00016 -0.00003 0.00055 0.00051 2.72849 A1 1.99983 0.00002 0.00001 0.00007 0.00007 1.99991 A2 2.20189 0.00014 -0.00001 0.00097 0.00096 2.20285 A3 2.08133 -0.00017 0.00000 -0.00102 -0.00102 2.08031 A4 1.99982 0.00003 0.00001 0.00008 0.00008 1.99990 A5 2.20190 0.00014 -0.00001 0.00096 0.00095 2.20285 A6 2.08133 -0.00017 0.00000 -0.00102 -0.00102 2.08031 A7 1.87253 0.00011 0.00007 0.00060 0.00068 1.87321 A8 1.97613 -0.00006 -0.00001 -0.00112 -0.00113 1.97500 A9 1.84685 -0.00007 -0.00013 0.00007 -0.00006 1.84679 A10 1.93174 -0.00002 0.00001 0.00009 0.00010 1.93184 A11 1.90651 0.00003 0.00003 -0.00018 -0.00015 1.90636 A12 1.92683 0.00002 0.00002 0.00054 0.00056 1.92739 A13 1.92002 -0.00004 0.00001 -0.00024 -0.00024 1.91979 A14 1.90756 -0.00006 0.00005 -0.00101 -0.00096 1.90660 A15 1.91232 0.00000 -0.00002 -0.00016 -0.00019 1.91213 A16 1.93458 0.00012 0.00004 0.00061 0.00065 1.93524 A17 1.92926 -0.00002 -0.00003 0.00039 0.00036 1.92962 A18 1.85906 -0.00001 -0.00004 0.00041 0.00037 1.85943 A19 1.92003 -0.00004 0.00001 -0.00025 -0.00024 1.91979 A20 1.93458 0.00012 0.00004 0.00062 0.00066 1.93524 A21 1.92927 -0.00002 -0.00003 0.00038 0.00035 1.92962 A22 1.90756 -0.00006 0.00005 -0.00099 -0.00095 1.90662 A23 1.91234 0.00000 -0.00002 -0.00019 -0.00022 1.91213 A24 1.85903 -0.00001 -0.00004 0.00043 0.00039 1.85941 A25 1.87251 0.00011 0.00008 0.00063 0.00070 1.87321 A26 1.97612 -0.00006 -0.00001 -0.00112 -0.00112 1.97500 A27 1.84684 -0.00007 -0.00013 0.00008 -0.00005 1.84678 A28 1.93173 -0.00002 0.00001 0.00010 0.00011 1.93184 A29 1.90655 0.00003 0.00003 -0.00020 -0.00017 1.90637 A30 1.92684 0.00002 0.00002 0.00053 0.00055 1.92739 A31 2.01586 0.00001 -0.00002 0.00032 0.00030 2.01616 A32 1.90978 0.00005 -0.00001 0.00045 0.00045 1.91023 A33 1.90983 0.00004 0.00000 0.00042 0.00042 1.91024 A34 1.87406 -0.00004 0.00000 -0.00024 -0.00024 1.87383 A35 1.87402 -0.00003 0.00000 -0.00023 -0.00022 1.87380 A36 1.87512 -0.00003 0.00002 -0.00083 -0.00082 1.87430 A37 1.91505 -0.00004 0.00001 -0.00030 -0.00029 1.91476 A38 1.95048 0.00002 -0.00009 0.00134 0.00125 1.95173 A39 1.94400 0.00029 0.00003 0.00262 0.00265 1.94665 A40 1.99249 -0.00002 0.00005 -0.00107 -0.00102 1.99148 A41 1.83819 -0.00008 0.00003 -0.00058 -0.00056 1.83763 A42 1.81870 -0.00017 -0.00002 -0.00203 -0.00206 1.81664 A43 1.91509 -0.00005 0.00001 -0.00033 -0.00032 1.91477 A44 1.95052 0.00002 -0.00008 0.00132 0.00123 1.95176 A45 1.94390 0.00029 0.00003 0.00267 0.00270 1.94660 A46 1.99247 -0.00001 0.00005 -0.00105 -0.00100 1.99147 A47 1.83819 -0.00008 0.00002 -0.00058 -0.00056 1.83763 A48 1.81872 -0.00017 -0.00002 -0.00204 -0.00207 1.81665 A49 1.91289 0.00007 0.00001 -0.00053 -0.00054 1.91235 A50 1.91289 0.00007 0.00001 -0.00053 -0.00054 1.91236 D1 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D2 3.12395 -0.00003 -0.00008 0.00094 0.00086 3.12481 D3 -3.12389 0.00003 0.00008 -0.00099 -0.00091 -3.12481 D4 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D5 -1.00460 0.00004 0.00007 0.00022 0.00029 -1.00431 D6 -3.14109 0.00003 0.00001 0.00038 0.00038 -3.14071 D7 1.02938 0.00009 0.00007 0.00033 0.00040 1.02978 D8 2.12064 0.00002 -0.00001 0.00113 0.00112 2.12176 D9 -0.01585 0.00001 -0.00007 0.00128 0.00121 -0.01464 D10 -2.12856 0.00007 0.00000 0.00123 0.00123 -2.12733 D11 1.00454 -0.00004 -0.00007 -0.00016 -0.00022 1.00432 D12 3.14107 -0.00003 -0.00001 -0.00033 -0.00034 3.14072 D13 -1.02941 -0.00009 -0.00007 -0.00028 -0.00035 -1.02976 D14 -2.12070 -0.00001 0.00001 -0.00108 -0.00107 -2.12177 D15 0.01583 -0.00001 0.00006 -0.00125 -0.00119 0.01464 D16 2.12853 -0.00006 0.00000 -0.00120 -0.00119 2.12734 D17 -0.95573 0.00007 0.00006 0.00032 0.00038 -0.95535 D18 -3.08359 -0.00001 -0.00003 0.00037 0.00034 -3.08325 D19 1.16861 0.00003 0.00001 0.00054 0.00055 1.16916 D20 -3.11960 0.00009 0.00002 0.00125 0.00126 -3.11834 D21 1.03572 0.00000 -0.00007 0.00130 0.00123 1.03694 D22 -0.99527 0.00004 -0.00003 0.00147 0.00144 -0.99383 D23 1.03854 0.00006 -0.00004 0.00063 0.00059 1.03914 D24 -1.08932 -0.00003 -0.00013 0.00068 0.00056 -1.08877 D25 -3.12031 0.00001 -0.00009 0.00086 0.00077 -3.11954 D26 0.97532 0.00004 0.00006 0.00007 0.00013 0.97545 D27 -1.25313 0.00008 0.00005 0.00071 0.00077 -1.25236 D28 3.00371 0.00009 0.00012 0.00073 0.00084 3.00455 D29 -1.03552 -0.00006 0.00003 -0.00059 -0.00056 -1.03608 D30 3.01922 -0.00002 0.00002 0.00006 0.00008 3.01929 D31 0.99287 -0.00001 0.00008 0.00007 0.00016 0.99303 D32 3.11967 -0.00006 -0.00001 -0.00094 -0.00095 3.11872 D33 0.89121 -0.00003 -0.00003 -0.00029 -0.00031 0.89090 D34 -1.13513 -0.00001 0.00004 -0.00027 -0.00024 -1.13537 D35 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D36 -2.11176 0.00002 -0.00009 0.00103 0.00095 -2.11082 D37 2.11422 -0.00004 -0.00004 -0.00013 -0.00017 2.11405 D38 2.11170 -0.00002 0.00009 -0.00100 -0.00091 2.11079 D39 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 D40 -2.05723 -0.00006 0.00005 -0.00116 -0.00111 -2.05834 D41 -2.11424 0.00004 0.00005 0.00014 0.00018 -2.11406 D42 2.05721 0.00006 -0.00004 0.00114 0.00110 2.05831 D43 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D44 0.95578 -0.00008 -0.00007 -0.00037 -0.00044 0.95534 D45 3.11962 -0.00009 -0.00002 -0.00128 -0.00130 3.11833 D46 -1.03848 -0.00006 0.00003 -0.00069 -0.00066 -1.03914 D47 3.08364 0.00001 0.00002 -0.00040 -0.00038 3.08326 D48 -1.03570 0.00000 0.00007 -0.00131 -0.00124 -1.03694 D49 1.08938 0.00003 0.00012 -0.00072 -0.00060 1.08878 D50 -1.16859 -0.00003 -0.00002 -0.00056 -0.00058 -1.16916 D51 0.99525 -0.00004 0.00003 -0.00146 -0.00144 0.99382 D52 3.12034 -0.00001 0.00008 -0.00088 -0.00080 3.11954 D53 -0.97538 -0.00004 -0.00007 -0.00003 -0.00010 -0.97548 D54 1.25304 -0.00008 -0.00006 -0.00066 -0.00072 1.25232 D55 -3.00380 -0.00009 -0.00012 -0.00069 -0.00081 -3.00460 D56 1.03545 0.00006 -0.00003 0.00064 0.00060 1.03605 D57 -3.01933 0.00002 -0.00002 0.00001 -0.00001 -3.01934 D58 -0.99297 0.00001 -0.00009 -0.00001 -0.00010 -0.99307 D59 -3.11971 0.00006 0.00001 0.00096 0.00098 -3.11874 D60 -0.89130 0.00003 0.00002 0.00034 0.00036 -0.89094 D61 1.13506 0.00001 -0.00004 0.00031 0.00027 1.13533 D62 1.78477 -0.00008 0.00028 -0.00896 -0.00868 1.77609 D63 -2.29822 -0.00007 0.00026 -0.00844 -0.00818 -2.30640 D64 -0.28710 -0.00014 0.00028 -0.00924 -0.00896 -0.29606 D65 -1.78465 0.00008 -0.00028 0.00889 0.00862 -1.77603 D66 2.29834 0.00007 -0.00026 0.00838 0.00812 2.30647 D67 0.28720 0.00014 -0.00028 0.00919 0.00891 0.29611 D68 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D69 2.20491 -0.00002 -0.00006 0.00065 0.00059 2.20550 D70 -2.09405 -0.00028 -0.00005 -0.00268 -0.00273 -2.09678 D71 -2.20475 0.00002 0.00007 -0.00075 -0.00068 -2.20543 D72 0.00012 0.00000 0.00001 -0.00007 -0.00007 0.00005 D73 1.98434 -0.00026 0.00002 -0.00340 -0.00339 1.98096 D74 2.09422 0.00028 0.00005 0.00259 0.00264 2.09686 D75 -1.98409 0.00026 -0.00001 0.00326 0.00326 -1.98084 D76 0.00013 0.00000 0.00000 -0.00007 -0.00007 0.00007 D77 1.90017 -0.00003 0.00021 -0.00484 -0.00463 1.89554 D78 -0.17477 -0.00008 0.00016 -0.00552 -0.00535 -0.18012 D79 -2.27740 0.00005 0.00011 -0.00309 -0.00299 -2.28039 D80 -1.90039 0.00003 -0.00021 0.00497 0.00475 -1.89564 D81 0.17455 0.00008 -0.00017 0.00563 0.00546 0.18001 D82 2.27717 -0.00005 -0.00011 0.00322 0.00311 2.28028 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.012997 0.001800 NO RMS Displacement 0.001802 0.001200 NO Predicted change in Energy=-8.364085D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.905884 1.006018 0.035258 2 6 0 -5.906576 2.347949 0.036800 3 6 0 -7.128228 2.978045 0.680263 4 6 0 -7.210390 2.446043 2.134618 5 6 0 -7.209590 0.901758 2.132845 6 6 0 -7.126880 0.373177 0.677278 7 1 0 -5.129100 0.369914 -0.357593 8 1 0 -5.130459 2.985757 -0.354594 9 1 0 -7.103997 4.084812 0.669480 10 1 0 -8.124476 2.838764 2.614799 11 1 0 -8.123259 0.506987 2.612146 12 1 0 -7.101489 -0.733541 0.663962 13 1 0 -6.356411 0.513946 2.715774 14 1 0 -6.357615 2.833400 2.718438 15 6 0 -10.218354 1.673519 1.074424 16 6 0 -8.348161 0.897440 -0.127662 17 6 0 -8.348975 2.454349 -0.125862 18 1 0 -10.050436 1.672316 2.160634 19 1 0 -8.399900 0.446551 -1.137218 20 1 0 -8.401239 2.907508 -1.134369 21 1 0 -11.271493 1.673344 0.757874 22 8 0 -9.596154 2.833689 0.494914 23 8 0 -9.594972 0.515369 0.492147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341933 0.000000 3 C 2.408121 1.517728 0.000000 4 C 2.860545 2.471920 1.550782 0.000000 5 C 2.471920 2.860545 2.535267 1.544286 0.000000 6 C 1.517731 2.408127 2.604869 2.535268 1.550779 7 H 1.078125 2.161629 3.446158 3.853984 3.288400 8 H 2.161628 1.078122 2.249905 3.288401 3.853984 9 H 3.364028 2.202451 1.107085 2.200798 3.504914 10 H 3.864601 3.435994 2.180444 1.104698 2.195743 11 H 3.436005 3.864612 3.290650 2.195745 1.104701 12 H 2.202454 3.364035 3.711717 3.504916 2.200796 13 H 2.762295 3.277624 3.287976 2.190895 1.103684 14 H 3.277627 2.762296 2.183787 1.103683 2.190895 15 C 4.485847 4.485861 3.377281 3.281562 3.281544 16 C 2.450112 2.844708 2.543599 2.968266 2.531058 17 C 2.844699 2.450120 1.553807 2.531050 2.968248 18 H 4.705156 4.705181 3.526432 2.943670 2.943628 19 H 2.812085 3.348178 3.365835 4.014699 3.509610 20 H 3.348207 2.812132 2.217751 3.509608 4.014692 21 H 5.455022 5.455032 4.344527 4.357184 4.357173 22 O 4.143641 3.749506 2.479082 2.920748 3.480067 23 O 3.749514 4.143664 3.490700 3.480150 2.920828 6 7 8 9 10 6 C 0.000000 7 H 2.249909 0.000000 8 H 3.446161 2.615845 0.000000 9 H 3.711713 4.330769 2.480222 0.000000 10 H 3.290638 4.889029 4.219365 2.525525 0.000000 11 H 2.180456 4.219374 4.889038 4.196865 2.331778 12 H 1.107090 2.480223 4.330773 4.818357 4.196859 13 H 2.183783 3.312495 4.127950 4.182976 2.922504 14 H 3.287978 4.127951 3.312499 2.514229 1.769906 15 C 3.377252 5.445233 5.445249 3.959486 2.848661 16 C 1.553804 3.270093 3.842678 3.513221 3.367471 17 C 2.543585 3.842676 3.270100 2.200216 2.776580 18 H 3.526371 5.679548 5.679584 4.089643 2.296995 19 H 2.217737 3.363305 4.212994 4.263856 4.458270 20 H 3.365841 4.213034 3.363357 2.514509 3.759998 21 H 4.344508 6.377475 6.377485 4.815706 3.835374 22 O 3.490657 5.172187 4.548320 2.794035 2.580653 23 O 2.479107 4.548321 5.172201 4.356298 3.473640 11 12 13 14 15 11 H 0.000000 12 H 2.525538 0.000000 13 H 1.769898 2.514219 0.000000 14 H 2.922498 4.182976 2.319456 0.000000 15 C 2.848650 3.959452 4.353533 4.353551 0.000000 16 C 2.776613 2.200218 3.492745 3.976242 2.354768 17 C 3.367470 3.513215 3.976226 3.492741 2.354774 18 H 2.296926 4.089556 3.910988 3.911034 1.099113 19 H 3.760041 2.514505 4.361874 4.973335 3.115058 20 H 4.458267 4.263869 4.973335 4.361882 3.115029 21 H 3.835374 4.815688 5.416236 5.416248 1.099685 22 O 3.473561 4.356266 4.561728 3.928383 1.438387 23 O 2.580776 2.794056 3.928460 4.561811 1.438390 16 17 18 19 20 16 C 0.000000 17 C 1.556910 0.000000 18 H 2.955414 2.955438 0.000000 19 H 1.106879 2.248708 3.886207 0.000000 20 H 2.248699 1.106874 3.886206 2.460959 0.000000 21 H 3.151519 3.151519 1.859763 3.652731 3.652685 22 O 2.386241 1.443855 2.080813 3.129426 2.021840 23 O 1.443842 2.386229 2.080823 2.021822 3.129358 21 22 23 21 H 0.000000 22 O 2.054826 0.000000 23 O 2.054809 2.318322 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 2.022589 -0.671020 -0.658151 2 6 0 2.022611 0.670912 -0.658221 3 6 0 0.793588 1.302429 -0.030378 4 6 0 0.693499 0.772218 1.423507 5 6 0 0.693477 -0.772068 1.423588 6 6 0 0.793549 -1.302440 -0.030236 7 1 0 2.803734 -1.308009 -1.040789 8 1 0 2.803768 1.307837 -1.040932 9 1 0 0.818553 2.409170 -0.042189 10 1 0 -0.226131 1.166002 1.892093 11 1 0 -0.226155 -1.165776 1.892240 12 1 0 0.818495 -2.409186 -0.041921 13 1 0 1.539310 -1.159633 2.017288 14 1 0 1.539340 1.159823 2.017167 15 6 0 -2.301804 0.000022 0.327823 16 6 0 -0.417591 -0.778495 -0.850559 17 6 0 -0.417576 0.778415 -0.850628 18 1 0 -2.147077 0.000034 1.415991 19 1 0 -0.457325 -1.230569 -1.860129 20 1 0 -0.457354 1.230391 -1.860235 21 1 0 -3.351026 0.000027 -0.001480 22 8 0 -1.671986 1.159164 -0.245481 23 8 0 -1.672037 -1.159158 -0.245465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9963386 1.1847159 1.0811752 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 389.1565858832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 -0.000220 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113661502399 A.U. after 10 cycles NFock= 9 Conv=0.29D-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 -0.000082325 -0.000132069 -0.000081004 2 6 -0.000084590 0.000130522 -0.000082008 3 6 0.000159739 -0.000055794 0.000003899 4 6 0.000027311 -0.000045480 0.000048366 5 6 0.000026780 0.000045011 0.000051104 6 6 0.000160738 0.000052752 0.000004735 7 1 0.000003281 -0.000050280 -0.000002773 8 1 0.000004595 0.000050901 -0.000002837 9 1 0.000036525 0.000011728 0.000034717 10 1 -0.000046761 0.000061228 0.000035356 11 1 -0.000045842 -0.000060774 0.000033105 12 1 0.000036391 -0.000009861 0.000034532 13 1 -0.000053768 0.000033397 -0.000067162 14 1 -0.000054142 -0.000033072 -0.000067083 15 6 0.000012922 -0.000001642 0.000228034 16 6 0.000078281 -0.000100352 0.000151101 17 6 0.000074089 0.000102814 0.000156930 18 1 0.000028819 -0.000000293 0.000010403 19 1 -0.000028370 -0.000014347 0.000097017 20 1 -0.000028170 0.000015495 0.000096622 21 1 0.000027775 0.000000863 0.000050653 22 8 -0.000125114 -0.000089515 -0.000369862 23 8 -0.000128163 0.000088769 -0.000363842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369862 RMS 0.000096697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129196 RMS 0.000043560 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.22D-05 DEPred=-8.36D-06 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-02 DXNew= 9.5261D-01 7.8548D-02 Trust test= 1.46D+00 RLast= 2.62D-02 DXMaxT set to 5.66D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00359 0.00511 0.00597 0.01238 0.01638 Eigenvalues --- 0.01906 0.02000 0.02737 0.03104 0.03618 Eigenvalues --- 0.03933 0.04345 0.04419 0.04908 0.04974 Eigenvalues --- 0.05118 0.05225 0.05583 0.06842 0.07302 Eigenvalues --- 0.07376 0.07680 0.07697 0.07849 0.07895 Eigenvalues --- 0.08389 0.08582 0.09453 0.10083 0.10336 Eigenvalues --- 0.11531 0.11680 0.11981 0.15984 0.16007 Eigenvalues --- 0.16251 0.18912 0.20579 0.21771 0.23818 Eigenvalues --- 0.24301 0.25890 0.27191 0.27975 0.30645 Eigenvalues --- 0.32736 0.32870 0.32904 0.33095 0.33295 Eigenvalues --- 0.33466 0.33497 0.33692 0.33785 0.34011 Eigenvalues --- 0.35276 0.35541 0.35998 0.36002 0.36299 Eigenvalues --- 0.39085 0.46310 0.52714 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.45545691D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.85742 -0.82398 -0.03344 Iteration 1 RMS(Cart)= 0.00361585 RMS(Int)= 0.00001859 Iteration 2 RMS(Cart)= 0.00002050 RMS(Int)= 0.00000916 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53589 0.00013 -0.00001 0.00018 0.00017 2.53606 R2 2.86810 -0.00005 -0.00059 0.00048 -0.00011 2.86799 R3 2.03736 0.00003 -0.00013 0.00016 0.00003 2.03739 R4 2.86809 -0.00005 -0.00060 0.00049 -0.00011 2.86798 R5 2.03735 0.00003 -0.00013 0.00017 0.00003 2.03739 R6 2.93055 0.00003 0.00112 -0.00040 0.00071 2.93127 R7 2.09209 0.00001 -0.00021 0.00015 -0.00007 2.09202 R8 2.93627 0.00001 0.00016 -0.00049 -0.00033 2.93594 R9 2.91828 0.00001 0.00019 -0.00069 -0.00050 2.91777 R10 2.08758 0.00008 -0.00050 0.00028 -0.00022 2.08736 R11 2.08566 -0.00009 0.00015 -0.00037 -0.00022 2.08544 R12 2.93055 0.00003 0.00114 -0.00041 0.00073 2.93127 R13 2.08758 0.00007 -0.00051 0.00028 -0.00023 2.08735 R14 2.08566 -0.00009 0.00016 -0.00037 -0.00022 2.08544 R15 2.09210 0.00001 -0.00022 0.00015 -0.00008 2.09202 R16 2.93626 0.00002 0.00010 -0.00042 -0.00033 2.93594 R17 2.07702 0.00001 0.00000 0.00007 0.00007 2.07709 R18 2.07810 -0.00004 -0.00030 -0.00006 -0.00036 2.07774 R19 2.71816 0.00000 -0.00002 0.00011 0.00009 2.71824 R20 2.71816 0.00000 -0.00003 0.00011 0.00008 2.71824 R21 2.94213 0.00007 0.00127 0.00026 0.00153 2.94366 R22 2.09170 -0.00008 -0.00027 -0.00004 -0.00031 2.09139 R23 2.72847 -0.00002 0.00052 -0.00014 0.00038 2.72885 R24 2.09169 -0.00008 -0.00026 -0.00004 -0.00030 2.09139 R25 2.72849 -0.00003 0.00050 -0.00017 0.00034 2.72883 A1 1.99991 -0.00001 0.00005 -0.00014 -0.00009 1.99982 A2 2.20285 0.00004 0.00084 0.00004 0.00089 2.20373 A3 2.08031 -0.00003 -0.00088 0.00008 -0.00080 2.07952 A4 1.99990 -0.00001 0.00006 -0.00013 -0.00007 1.99983 A5 2.20285 0.00004 0.00083 0.00004 0.00087 2.20372 A6 2.08031 -0.00003 -0.00088 0.00008 -0.00080 2.07952 A7 1.87321 0.00008 0.00044 0.00048 0.00092 1.87413 A8 1.97500 -0.00002 -0.00095 0.00031 -0.00064 1.97436 A9 1.84679 -0.00005 0.00020 -0.00057 -0.00037 1.84642 A10 1.93184 -0.00002 0.00007 -0.00061 -0.00054 1.93130 A11 1.90636 -0.00001 -0.00018 0.00008 -0.00010 1.90625 A12 1.92739 0.00003 0.00044 0.00032 0.00076 1.92815 A13 1.91979 0.00000 -0.00021 0.00016 -0.00005 1.91974 A14 1.90660 -0.00001 -0.00092 0.00047 -0.00044 1.90615 A15 1.91213 -0.00001 -0.00012 -0.00054 -0.00066 1.91148 A16 1.93524 0.00004 0.00048 0.00042 0.00090 1.93614 A17 1.92962 -0.00002 0.00037 -0.00052 -0.00015 1.92947 A18 1.85943 0.00000 0.00040 -0.00001 0.00039 1.85982 A19 1.91979 0.00000 -0.00022 0.00015 -0.00006 1.91973 A20 1.93524 0.00004 0.00048 0.00042 0.00090 1.93614 A21 1.92962 -0.00002 0.00036 -0.00050 -0.00014 1.92948 A22 1.90662 -0.00001 -0.00090 0.00044 -0.00046 1.90616 A23 1.91213 -0.00001 -0.00014 -0.00052 -0.00067 1.91146 A24 1.85941 0.00000 0.00042 0.00000 0.00042 1.85983 A25 1.87321 0.00008 0.00046 0.00045 0.00091 1.87412 A26 1.97500 -0.00002 -0.00095 0.00030 -0.00065 1.97435 A27 1.84678 -0.00006 0.00021 -0.00056 -0.00036 1.84643 A28 1.93184 -0.00002 0.00007 -0.00061 -0.00054 1.93129 A29 1.90637 -0.00001 -0.00020 0.00008 -0.00012 1.90625 A30 1.92739 0.00003 0.00043 0.00035 0.00078 1.92818 A31 2.01616 -0.00001 0.00029 0.00005 0.00034 2.01650 A32 1.91023 0.00005 0.00040 0.00064 0.00104 1.91128 A33 1.91024 0.00005 0.00037 0.00064 0.00102 1.91127 A34 1.87383 0.00000 -0.00021 -0.00009 -0.00029 1.87354 A35 1.87380 0.00000 -0.00020 -0.00007 -0.00025 1.87355 A36 1.87430 -0.00009 -0.00075 -0.00132 -0.00213 1.87217 A37 1.91476 -0.00001 -0.00027 -0.00001 -0.00028 1.91448 A38 1.95173 -0.00003 0.00124 -0.00050 0.00074 1.95247 A39 1.94665 0.00011 0.00222 0.00098 0.00321 1.94986 A40 1.99148 0.00003 -0.00097 0.00026 -0.00071 1.99077 A41 1.83763 -0.00004 -0.00053 -0.00041 -0.00096 1.83667 A42 1.81664 -0.00006 -0.00172 -0.00027 -0.00200 1.81464 A43 1.91477 -0.00001 -0.00030 -0.00001 -0.00031 1.91446 A44 1.95176 -0.00003 0.00122 -0.00052 0.00069 1.95245 A45 1.94660 0.00011 0.00226 0.00099 0.00326 1.94987 A46 1.99147 0.00003 -0.00096 0.00028 -0.00068 1.99079 A47 1.83763 -0.00004 -0.00053 -0.00040 -0.00095 1.83668 A48 1.81665 -0.00006 -0.00173 -0.00028 -0.00200 1.81465 A49 1.91235 0.00007 -0.00048 -0.00036 -0.00090 1.91146 A50 1.91236 0.00006 -0.00047 -0.00036 -0.00089 1.91146 D1 -0.00001 0.00000 -0.00003 0.00004 0.00001 0.00000 D2 3.12481 -0.00004 0.00089 -0.00064 0.00025 3.12506 D3 -3.12481 0.00004 -0.00094 0.00065 -0.00028 -3.12509 D4 0.00001 0.00000 -0.00002 -0.00003 -0.00005 -0.00003 D5 -1.00431 0.00005 0.00012 0.00042 0.00054 -1.00377 D6 -3.14071 0.00004 0.00032 0.00068 0.00100 -3.13971 D7 1.02978 0.00005 0.00020 0.00045 0.00065 1.03043 D8 2.12176 0.00002 0.00097 -0.00015 0.00083 2.12259 D9 -0.01464 0.00000 0.00117 0.00012 0.00129 -0.01334 D10 -2.12733 0.00002 0.00106 -0.00012 0.00094 -2.12639 D11 1.00432 -0.00005 -0.00006 -0.00050 -0.00056 1.00376 D12 3.14072 -0.00004 -0.00028 -0.00073 -0.00101 3.13972 D13 -1.02976 -0.00005 -0.00016 -0.00053 -0.00069 -1.03045 D14 -2.12177 -0.00002 -0.00093 0.00013 -0.00080 -2.12257 D15 0.01464 0.00000 -0.00114 -0.00010 -0.00125 0.01339 D16 2.12734 -0.00002 -0.00103 0.00009 -0.00093 2.12641 D17 -0.95535 0.00004 0.00021 0.00029 0.00049 -0.95486 D18 -3.08325 0.00000 0.00034 -0.00064 -0.00030 -3.08355 D19 1.16916 0.00001 0.00045 -0.00060 -0.00015 1.16901 D20 -3.11834 0.00003 0.00105 -0.00003 0.00102 -3.11732 D21 1.03694 -0.00001 0.00119 -0.00096 0.00023 1.03717 D22 -0.99383 0.00000 0.00130 -0.00092 0.00038 -0.99345 D23 1.03914 0.00001 0.00058 -0.00009 0.00049 1.03962 D24 -1.08877 -0.00003 0.00072 -0.00102 -0.00031 -1.08907 D25 -3.11954 -0.00001 0.00083 -0.00098 -0.00015 -3.11969 D26 0.97545 0.00005 -0.00001 0.00053 0.00052 0.97597 D27 -1.25236 0.00004 0.00056 0.00057 0.00113 -1.25123 D28 3.00455 0.00007 0.00050 0.00062 0.00111 3.00566 D29 -1.03608 -0.00001 -0.00054 0.00023 -0.00030 -1.03638 D30 3.01929 -0.00002 0.00003 0.00028 0.00031 3.01960 D31 0.99303 0.00001 -0.00003 0.00032 0.00028 0.99331 D32 3.11872 0.00000 -0.00079 0.00073 -0.00005 3.11866 D33 0.89090 -0.00001 -0.00022 0.00078 0.00056 0.89146 D34 -1.13537 0.00002 -0.00028 0.00082 0.00053 -1.13483 D35 0.00000 0.00000 0.00002 -0.00004 -0.00002 -0.00002 D36 -2.11082 -0.00001 0.00098 -0.00097 0.00001 -2.11081 D37 2.11405 -0.00003 -0.00007 -0.00092 -0.00099 2.11307 D38 2.11079 0.00002 -0.00096 0.00093 -0.00003 2.11077 D39 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D40 -2.05834 -0.00001 -0.00105 0.00006 -0.00099 -2.05933 D41 -2.11406 0.00003 0.00007 0.00086 0.00093 -2.11313 D42 2.05831 0.00001 0.00102 -0.00007 0.00096 2.05927 D43 0.00000 0.00000 -0.00002 -0.00001 -0.00004 -0.00004 D44 0.95534 -0.00004 -0.00025 -0.00021 -0.00045 0.95489 D45 3.11833 -0.00003 -0.00108 0.00008 -0.00100 3.11733 D46 -1.03914 -0.00001 -0.00063 0.00017 -0.00045 -1.03959 D47 3.08326 0.00000 -0.00037 0.00069 0.00033 3.08359 D48 -1.03694 0.00001 -0.00120 0.00098 -0.00022 -1.03716 D49 1.08878 0.00003 -0.00075 0.00107 0.00033 1.08911 D50 -1.16916 -0.00001 -0.00046 0.00066 0.00020 -1.16897 D51 0.99382 0.00000 -0.00129 0.00094 -0.00035 0.99347 D52 3.11954 0.00001 -0.00084 0.00104 0.00020 3.11974 D53 -0.97548 -0.00005 0.00004 -0.00051 -0.00047 -0.97595 D54 1.25232 -0.00004 -0.00051 -0.00055 -0.00105 1.25126 D55 -3.00460 -0.00007 -0.00046 -0.00058 -0.00103 -3.00563 D56 1.03605 0.00001 0.00058 -0.00024 0.00034 1.03639 D57 -3.01934 0.00002 0.00003 -0.00027 -0.00024 -3.01958 D58 -0.99307 -0.00001 0.00008 -0.00031 -0.00021 -0.99329 D59 -3.11874 0.00000 0.00081 -0.00072 0.00009 -3.11865 D60 -0.89094 0.00001 0.00026 -0.00076 -0.00050 -0.89144 D61 1.13533 -0.00002 0.00031 -0.00079 -0.00047 1.13486 D62 1.77609 -0.00006 -0.00799 -0.00789 -0.01589 1.76020 D63 -2.30640 -0.00004 -0.00751 -0.00748 -0.01498 -2.32138 D64 -0.29606 -0.00009 -0.00822 -0.00825 -0.01646 -0.31252 D65 -1.77603 0.00006 0.00793 0.00788 0.01581 -1.76022 D66 2.30647 0.00004 0.00746 0.00744 0.01490 2.32136 D67 0.29611 0.00009 0.00817 0.00823 0.01640 0.31251 D68 0.00002 0.00000 -0.00003 -0.00001 -0.00004 -0.00002 D69 2.20550 -0.00002 0.00062 -0.00051 0.00011 2.20562 D70 -2.09678 -0.00011 -0.00225 -0.00095 -0.00320 -2.09997 D71 -2.20543 0.00002 -0.00071 0.00046 -0.00025 -2.20568 D72 0.00005 0.00000 -0.00007 -0.00004 -0.00010 -0.00005 D73 1.98096 -0.00008 -0.00294 -0.00047 -0.00341 1.97754 D74 2.09686 0.00011 0.00216 0.00091 0.00307 2.09993 D75 -1.98084 0.00008 0.00281 0.00041 0.00322 -1.97762 D76 0.00007 0.00000 -0.00006 -0.00003 -0.00009 -0.00002 D77 1.89554 -0.00003 -0.00437 -0.00478 -0.00915 1.88639 D78 -0.18012 -0.00006 -0.00491 -0.00504 -0.00994 -0.19006 D79 -2.28039 -0.00005 -0.00277 -0.00503 -0.00779 -2.28818 D80 -1.89564 0.00004 0.00449 0.00482 0.00930 -1.88634 D81 0.18001 0.00006 0.00501 0.00509 0.01009 0.19010 D82 2.28028 0.00005 0.00288 0.00509 0.00798 2.28825 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.028476 0.001800 NO RMS Displacement 0.003619 0.001200 NO Predicted change in Energy=-6.455438D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.905999 1.005972 0.035810 2 6 0 -5.906714 2.347996 0.037355 3 6 0 -7.128626 2.977948 0.680331 4 6 0 -7.212985 2.445889 2.134941 5 6 0 -7.212152 0.901871 2.133168 6 6 0 -7.127249 0.373253 0.677331 7 1 0 -5.129654 0.369102 -0.356707 8 1 0 -5.131029 2.986585 -0.353671 9 1 0 -7.103370 4.084662 0.670176 10 1 0 -8.127393 2.839476 2.613530 11 1 0 -8.126119 0.506199 2.610868 12 1 0 -7.100812 -0.733408 0.664637 13 1 0 -6.359308 0.514266 2.716508 14 1 0 -6.360584 2.833070 2.719204 15 6 0 -10.214974 1.673550 1.076182 16 6 0 -8.347621 0.897035 -0.128968 17 6 0 -8.348442 2.454751 -0.127189 18 1 0 -10.035368 1.672416 2.160556 19 1 0 -8.398461 0.446911 -1.138732 20 1 0 -8.399706 2.907146 -1.135915 21 1 0 -11.271169 1.673341 0.770676 22 8 0 -9.598762 2.832828 0.488436 23 8 0 -9.597539 0.516252 0.485828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342025 0.000000 3 C 2.408094 1.517672 0.000000 4 C 2.861455 2.473013 1.551159 0.000000 5 C 2.473011 2.861447 2.535313 1.544020 0.000000 6 C 1.517674 2.408087 2.604697 2.535310 1.551163 7 H 1.078139 2.162205 3.446363 3.855078 3.289395 8 H 2.162199 1.078140 2.249362 3.289390 3.855058 9 H 3.363696 2.201921 1.107048 2.200711 3.504617 10 H 3.865355 3.436516 2.180359 1.104582 2.196072 11 H 3.436515 3.865352 3.291126 2.196069 1.104577 12 H 2.201919 3.363689 3.711493 3.504612 2.200708 13 H 2.762863 3.277998 3.287492 2.190469 1.103569 14 H 3.278039 2.762898 2.183548 1.103567 2.190465 15 C 4.482779 4.482760 3.373973 3.275579 3.275615 16 C 2.449600 2.844465 2.543838 2.968440 2.531121 17 C 2.844479 2.449593 1.553633 2.531121 2.968469 18 H 4.691523 4.691500 3.513492 2.926561 2.926609 19 H 2.811488 3.347552 3.365653 4.014748 3.509936 20 H 3.347533 2.811444 2.217973 3.509924 4.014763 21 H 5.456232 5.456216 4.344056 4.350507 4.350538 22 O 4.144729 3.750967 2.481825 2.924489 3.482765 23 O 3.750975 4.144708 3.491892 3.482696 2.924467 6 7 8 9 10 6 C 0.000000 7 H 2.249364 0.000000 8 H 3.446355 2.617485 0.000000 9 H 3.711493 4.330754 2.478743 0.000000 10 H 3.291111 4.889939 4.219493 2.525021 0.000000 11 H 2.180363 4.219491 4.889926 4.197344 2.333279 12 H 1.107049 2.478737 4.330744 4.818074 4.197327 13 H 2.183544 3.313273 4.128805 4.181966 2.922898 14 H 3.287509 4.128868 3.313296 2.513310 1.769978 15 C 3.374004 5.441989 5.441970 3.957320 2.842678 16 C 1.553632 3.268929 3.842289 3.513938 3.367918 17 C 2.543855 3.842292 3.268928 2.200592 2.776403 18 H 3.513537 5.665799 5.665767 4.078820 2.282013 19 H 2.217992 3.361952 4.212170 4.264110 4.458398 20 H 3.365653 4.212134 3.361915 2.515749 3.759929 21 H 4.344079 6.378891 6.378879 4.816131 3.826135 22 O 3.491929 5.172731 4.549003 2.797695 2.584762 23 O 2.481825 4.549013 5.172719 4.357569 3.476466 11 12 13 14 15 11 H 0.000000 12 H 2.525014 0.000000 13 H 1.769985 2.513303 0.000000 14 H 2.922872 4.181978 2.318806 0.000000 15 C 2.842759 3.957375 4.347502 4.347451 0.000000 16 C 2.776422 2.200610 3.492368 3.976007 2.354223 17 C 3.367972 3.513961 3.976022 3.492371 2.354213 18 H 2.282120 4.078894 3.894074 3.894001 1.099148 19 H 3.759945 2.515787 4.361830 4.972963 3.116120 20 H 4.458450 4.264123 4.972953 4.361817 3.116140 21 H 3.826208 4.816177 5.408891 5.408843 1.099492 22 O 3.476578 4.357618 4.564439 3.932191 1.438432 23 O 2.584758 2.797725 3.932185 4.564372 1.438430 16 17 18 19 20 16 C 0.000000 17 C 1.557718 0.000000 18 H 2.948156 2.948142 0.000000 19 H 1.106716 2.248809 3.881576 0.000000 20 H 2.248822 1.106715 3.881580 2.460236 0.000000 21 H 3.155811 3.155804 1.859832 3.660932 3.660965 22 O 2.386176 1.444035 2.081625 3.127459 2.020340 23 O 1.444044 2.386170 2.081616 2.020344 3.127495 21 22 23 21 H 0.000000 22 O 2.054510 0.000000 23 O 2.054515 2.316577 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 2.022436 -0.670965 -0.658406 2 6 0 2.022406 0.671060 -0.658358 3 6 0 0.793669 1.302354 -0.029867 4 6 0 0.692675 0.771961 1.424292 5 6 0 0.692720 -0.772059 1.424242 6 6 0 0.793716 -1.302343 -0.029961 7 1 0 2.802814 -1.308669 -1.041458 8 1 0 2.802776 1.308816 -1.041341 9 1 0 0.819618 2.409043 -0.040965 10 1 0 -0.226852 1.166549 1.892127 11 1 0 -0.226771 -1.166730 1.892069 12 1 0 0.819714 -2.409031 -0.041129 13 1 0 1.538744 -1.159449 2.017568 14 1 0 1.538653 1.159357 2.017676 15 6 0 -2.297619 -0.000024 0.332688 16 6 0 -0.417235 -0.778837 -0.850518 17 6 0 -0.417260 0.778880 -0.850476 18 1 0 -2.130222 -0.000039 1.419014 19 1 0 -0.456949 -1.230061 -1.860290 20 1 0 -0.456937 1.230176 -1.860217 21 1 0 -3.350311 -0.000033 0.015320 22 8 0 -1.674228 1.158283 -0.249375 23 8 0 -1.674189 -1.158294 -0.249399 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9954823 1.1846220 1.0816040 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 389.1612318324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000039 -0.000084 -0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113669208399 A.U. after 10 cycles NFock= 9 Conv=0.46D-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 -0.000071498 0.000022032 -0.000007603 2 6 -0.000066223 -0.000021646 -0.000005667 3 6 -0.000048925 -0.000049250 0.000174896 4 6 0.000127853 0.000074119 -0.000242166 5 6 0.000130178 -0.000072922 -0.000245476 6 6 -0.000048737 0.000050001 0.000176139 7 1 0.000039155 0.000030424 -0.000017384 8 1 0.000038475 -0.000029739 -0.000018598 9 1 -0.000024379 0.000039805 0.000014697 10 1 -0.000062074 0.000042340 0.000095000 11 1 -0.000063242 -0.000043505 0.000095529 12 1 -0.000026195 -0.000039103 0.000013239 13 1 -0.000024705 0.000000821 0.000010779 14 1 -0.000023119 -0.000000176 0.000010528 15 6 0.000025578 0.000000043 0.000132575 16 6 -0.000137281 0.000206686 0.000047658 17 6 -0.000130049 -0.000207952 0.000047085 18 1 -0.000000993 0.000000548 -0.000010112 19 1 0.000079329 -0.000083955 0.000013073 20 1 0.000077506 0.000082610 0.000011831 21 1 -0.000012505 -0.000000326 0.000026135 22 8 0.000109617 -0.000023472 -0.000159910 23 8 0.000112234 0.000022616 -0.000162247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245476 RMS 0.000088105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143903 RMS 0.000038076 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 1 2 3 4 5 6 DE= -7.71D-06 DEPred=-6.46D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 4.59D-02 DXNew= 9.5261D-01 1.3770D-01 Trust test= 1.19D+00 RLast= 4.59D-02 DXMaxT set to 5.66D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00359 0.00371 0.00598 0.01235 0.01638 Eigenvalues --- 0.01907 0.01991 0.02729 0.03104 0.03618 Eigenvalues --- 0.03932 0.04347 0.04423 0.04909 0.05006 Eigenvalues --- 0.05161 0.05227 0.05708 0.06843 0.07058 Eigenvalues --- 0.07339 0.07697 0.07848 0.07881 0.08060 Eigenvalues --- 0.08364 0.08541 0.09681 0.10095 0.10314 Eigenvalues --- 0.11515 0.11971 0.12121 0.15985 0.16258 Eigenvalues --- 0.16476 0.18911 0.20575 0.21774 0.23864 Eigenvalues --- 0.24557 0.25890 0.27534 0.27975 0.30980 Eigenvalues --- 0.32736 0.32873 0.33095 0.33161 0.33295 Eigenvalues --- 0.33446 0.33466 0.33670 0.33771 0.33828 Eigenvalues --- 0.35499 0.35511 0.36002 0.36016 0.36828 Eigenvalues --- 0.39060 0.44802 0.53138 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.53191749D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.51302 -0.88300 0.33422 0.03576 Iteration 1 RMS(Cart)= 0.00169302 RMS(Int)= 0.00000356 Iteration 2 RMS(Cart)= 0.00000448 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53606 -0.00007 0.00016 -0.00025 -0.00009 2.53597 R2 2.86799 -0.00002 0.00015 -0.00019 -0.00004 2.86795 R3 2.03739 0.00002 0.00009 -0.00007 0.00002 2.03741 R4 2.86798 -0.00002 0.00016 -0.00020 -0.00004 2.86794 R5 2.03739 0.00002 0.00009 -0.00007 0.00002 2.03741 R6 2.93127 -0.00014 -0.00013 -0.00021 -0.00034 2.93092 R7 2.09202 0.00004 0.00007 0.00004 0.00011 2.09213 R8 2.93594 -0.00002 -0.00011 0.00008 -0.00002 2.93592 R9 2.91777 0.00008 -0.00029 0.00048 0.00019 2.91796 R10 2.08736 0.00011 0.00018 0.00006 0.00024 2.08760 R11 2.08544 -0.00001 -0.00021 0.00023 0.00002 2.08546 R12 2.93127 -0.00014 -0.00013 -0.00020 -0.00034 2.93094 R13 2.08735 0.00011 0.00018 0.00007 0.00025 2.08760 R14 2.08544 -0.00001 -0.00021 0.00023 0.00001 2.08546 R15 2.09202 0.00004 0.00007 0.00004 0.00011 2.09213 R16 2.93594 -0.00002 -0.00008 0.00002 -0.00006 2.93588 R17 2.07709 -0.00001 0.00004 -0.00008 -0.00004 2.07705 R18 2.07774 0.00000 -0.00005 -0.00004 -0.00009 2.07765 R19 2.71824 0.00001 0.00005 0.00009 0.00014 2.71839 R20 2.71824 0.00001 0.00005 0.00009 0.00014 2.71838 R21 2.94366 -0.00008 0.00015 -0.00017 -0.00002 2.94364 R22 2.09139 0.00002 -0.00008 0.00013 0.00005 2.09144 R23 2.72885 -0.00014 -0.00007 -0.00020 -0.00027 2.72858 R24 2.09139 0.00002 -0.00008 0.00014 0.00005 2.09144 R25 2.72883 -0.00014 -0.00008 -0.00018 -0.00027 2.72856 A1 1.99982 0.00001 -0.00006 0.00010 0.00004 1.99986 A2 2.20373 -0.00006 0.00008 -0.00025 -0.00017 2.20356 A3 2.07952 0.00005 -0.00003 0.00016 0.00013 2.07965 A4 1.99983 0.00001 -0.00005 0.00009 0.00003 1.99987 A5 2.20372 -0.00005 0.00007 -0.00024 -0.00016 2.20356 A6 2.07952 0.00005 -0.00003 0.00016 0.00014 2.07965 A7 1.87413 -0.00001 0.00037 -0.00055 -0.00017 1.87395 A8 1.97436 0.00002 0.00007 0.00004 0.00011 1.97447 A9 1.84642 -0.00006 -0.00044 -0.00027 -0.00070 1.84572 A10 1.93130 -0.00001 -0.00029 0.00013 -0.00017 1.93113 A11 1.90625 0.00006 0.00006 0.00076 0.00082 1.90707 A12 1.92815 0.00000 0.00023 -0.00010 0.00013 1.92828 A13 1.91974 -0.00001 0.00007 -0.00005 0.00002 1.91975 A14 1.90615 0.00003 0.00022 0.00004 0.00026 1.90642 A15 1.91148 0.00000 -0.00031 0.00023 -0.00008 1.91140 A16 1.93614 -0.00002 0.00031 -0.00009 0.00022 1.93635 A17 1.92947 0.00001 -0.00027 0.00021 -0.00006 1.92941 A18 1.85982 -0.00002 -0.00002 -0.00034 -0.00037 1.85945 A19 1.91973 -0.00001 0.00007 -0.00004 0.00003 1.91975 A20 1.93614 -0.00002 0.00030 -0.00008 0.00022 1.93636 A21 1.92948 0.00001 -0.00027 0.00020 -0.00007 1.92940 A22 1.90616 0.00003 0.00021 0.00005 0.00026 1.90642 A23 1.91146 0.00000 -0.00030 0.00023 -0.00008 1.91139 A24 1.85983 -0.00002 -0.00002 -0.00035 -0.00037 1.85947 A25 1.87412 -0.00001 0.00036 -0.00052 -0.00016 1.87396 A26 1.97435 0.00002 0.00007 0.00005 0.00012 1.97447 A27 1.84643 -0.00006 -0.00043 -0.00027 -0.00071 1.84572 A28 1.93129 -0.00001 -0.00030 0.00014 -0.00016 1.93113 A29 1.90625 0.00006 0.00006 0.00075 0.00081 1.90706 A30 1.92818 0.00000 0.00024 -0.00014 0.00010 1.92828 A31 2.01650 -0.00001 0.00003 -0.00001 0.00002 2.01653 A32 1.91128 0.00002 0.00036 0.00016 0.00052 1.91179 A33 1.91127 0.00002 0.00036 0.00016 0.00052 1.91178 A34 1.87354 0.00002 -0.00005 0.00001 -0.00004 1.87350 A35 1.87355 0.00002 -0.00004 0.00001 -0.00003 1.87351 A36 1.87217 -0.00006 -0.00074 -0.00037 -0.00111 1.87106 A37 1.91448 0.00001 -0.00001 0.00003 0.00002 1.91449 A38 1.95247 -0.00006 -0.00026 -0.00047 -0.00074 1.95174 A39 1.94986 -0.00002 0.00072 0.00021 0.00093 1.95079 A40 1.99077 0.00005 0.00012 0.00027 0.00039 1.99116 A41 1.83667 0.00001 -0.00023 -0.00002 -0.00026 1.83641 A42 1.81464 0.00001 -0.00031 0.00003 -0.00027 1.81437 A43 1.91446 0.00001 -0.00002 0.00004 0.00003 1.91449 A44 1.95245 -0.00006 -0.00027 -0.00046 -0.00073 1.95172 A45 1.94987 -0.00002 0.00073 0.00021 0.00095 1.95081 A46 1.99079 0.00005 0.00013 0.00025 0.00038 1.99117 A47 1.83668 0.00001 -0.00023 -0.00005 -0.00027 1.83641 A48 1.81465 0.00001 -0.00031 0.00003 -0.00028 1.81437 A49 1.91146 0.00001 -0.00024 -0.00032 -0.00057 1.91089 A50 1.91146 0.00001 -0.00024 -0.00033 -0.00057 1.91089 D1 0.00000 0.00000 0.00002 -0.00004 -0.00002 -0.00002 D2 3.12506 0.00000 -0.00035 0.00076 0.00040 3.12547 D3 -3.12509 0.00000 0.00036 -0.00076 -0.00040 -3.12549 D4 -0.00003 0.00000 -0.00001 0.00004 0.00003 -0.00001 D5 -1.00377 -0.00001 0.00031 -0.00036 -0.00005 -1.00382 D6 -3.13971 0.00000 0.00039 -0.00019 0.00019 -3.13951 D7 1.03043 0.00003 0.00034 0.00013 0.00047 1.03090 D8 2.12259 -0.00001 0.00000 0.00030 0.00030 2.12289 D9 -0.01334 -0.00001 0.00007 0.00046 0.00054 -0.01281 D10 -2.12639 0.00002 0.00002 0.00079 0.00081 -2.12558 D11 1.00376 0.00001 -0.00034 0.00044 0.00009 1.00385 D12 3.13972 0.00000 -0.00041 0.00024 -0.00017 3.13954 D13 -1.03045 -0.00003 -0.00037 -0.00004 -0.00042 -1.03087 D14 -2.12257 0.00001 0.00000 -0.00029 -0.00030 -2.12287 D15 0.01339 0.00001 -0.00007 -0.00049 -0.00056 0.01282 D16 2.12641 -0.00002 -0.00003 -0.00078 -0.00081 2.12560 D17 -0.95486 0.00000 0.00024 -0.00031 -0.00008 -0.95493 D18 -3.08355 0.00001 -0.00033 -0.00020 -0.00053 -3.08408 D19 1.16901 0.00001 -0.00026 0.00006 -0.00019 1.16882 D20 -3.11732 -0.00001 0.00009 -0.00008 0.00001 -3.11730 D21 1.03717 -0.00001 -0.00048 0.00004 -0.00044 1.03673 D22 -0.99345 0.00000 -0.00040 0.00030 -0.00010 -0.99355 D23 1.03962 -0.00004 -0.00005 -0.00053 -0.00058 1.03904 D24 -1.08907 -0.00004 -0.00062 -0.00041 -0.00103 -1.09011 D25 -3.11969 -0.00003 -0.00054 -0.00015 -0.00070 -3.12039 D26 0.97597 0.00002 0.00035 0.00003 0.00038 0.97635 D27 -1.25123 0.00000 0.00040 0.00001 0.00041 -1.25082 D28 3.00566 0.00003 0.00050 0.00013 0.00062 3.00628 D29 -1.03638 0.00004 0.00012 0.00044 0.00055 -1.03582 D30 3.01960 0.00001 0.00017 0.00042 0.00058 3.02019 D31 0.99331 0.00005 0.00026 0.00054 0.00080 0.99411 D32 3.11866 0.00001 0.00029 -0.00015 0.00014 3.11880 D33 0.89146 -0.00002 0.00035 -0.00018 0.00017 0.89163 D34 -1.13483 0.00002 0.00044 -0.00006 0.00038 -1.13445 D35 -0.00002 0.00000 -0.00001 0.00004 0.00002 0.00000 D36 -2.11081 -0.00002 -0.00052 0.00006 -0.00047 -2.11127 D37 2.11307 0.00001 -0.00052 0.00042 -0.00010 2.11297 D38 2.11077 0.00002 0.00052 0.00000 0.00051 2.11128 D39 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 D40 -2.05933 0.00003 0.00001 0.00038 0.00038 -2.05895 D41 -2.11313 -0.00001 0.00051 -0.00035 0.00015 -2.11297 D42 2.05927 -0.00003 0.00000 -0.00034 -0.00034 2.05893 D43 -0.00004 0.00000 0.00000 0.00003 0.00002 -0.00001 D44 0.95489 0.00000 -0.00021 0.00023 0.00003 0.95492 D45 3.11733 0.00001 -0.00007 0.00003 -0.00004 3.11729 D46 -1.03959 0.00004 0.00008 0.00045 0.00053 -1.03906 D47 3.08359 -0.00001 0.00035 0.00013 0.00049 3.08407 D48 -1.03716 0.00001 0.00049 -0.00007 0.00042 -1.03674 D49 1.08911 0.00004 0.00064 0.00035 0.00099 1.09010 D50 -1.16897 -0.00001 0.00028 -0.00013 0.00015 -1.16882 D51 0.99347 0.00000 0.00041 -0.00033 0.00009 0.99356 D52 3.11974 0.00003 0.00056 0.00009 0.00065 3.12039 D53 -0.97595 -0.00002 -0.00034 -0.00004 -0.00038 -0.97633 D54 1.25126 0.00000 -0.00039 -0.00002 -0.00041 1.25085 D55 -3.00563 -0.00004 -0.00048 -0.00015 -0.00063 -3.00626 D56 1.03639 -0.00003 -0.00012 -0.00043 -0.00055 1.03585 D57 -3.01958 -0.00001 -0.00017 -0.00041 -0.00057 -3.02015 D58 -0.99329 -0.00005 -0.00025 -0.00054 -0.00079 -0.99408 D59 -3.11865 -0.00001 -0.00029 0.00015 -0.00014 -3.11879 D60 -0.89144 0.00002 -0.00034 0.00017 -0.00017 -0.89160 D61 1.13486 -0.00002 -0.00043 0.00004 -0.00039 1.13447 D62 1.76020 -0.00002 -0.00436 -0.00291 -0.00726 1.75294 D63 -2.32138 -0.00002 -0.00412 -0.00280 -0.00692 -2.32831 D64 -0.31252 -0.00002 -0.00456 -0.00297 -0.00753 -0.32005 D65 -1.76022 0.00002 0.00435 0.00290 0.00725 -1.75297 D66 2.32136 0.00002 0.00411 0.00281 0.00691 2.32827 D67 0.31251 0.00002 0.00455 0.00297 0.00751 0.32002 D68 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D69 2.20562 -0.00003 -0.00028 -0.00037 -0.00066 2.20496 D70 -2.09997 0.00001 -0.00073 -0.00025 -0.00098 -2.10095 D71 -2.20568 0.00003 0.00026 0.00041 0.00067 -2.20501 D72 -0.00005 0.00000 -0.00002 0.00003 0.00001 -0.00004 D73 1.97754 0.00004 -0.00046 0.00016 -0.00031 1.97723 D74 2.09993 -0.00001 0.00071 0.00025 0.00096 2.10089 D75 -1.97762 -0.00004 0.00043 -0.00013 0.00030 -1.97732 D76 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00004 D77 1.88639 -0.00001 -0.00255 -0.00168 -0.00424 1.88215 D78 -0.19006 -0.00002 -0.00278 -0.00181 -0.00460 -0.19466 D79 -2.28818 -0.00009 -0.00267 -0.00213 -0.00480 -2.29298 D80 -1.88634 0.00001 0.00258 0.00168 0.00425 -1.88209 D81 0.19010 0.00002 0.00281 0.00181 0.00462 0.19473 D82 2.28825 0.00009 0.00271 0.00209 0.00480 2.29305 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.012958 0.001800 NO RMS Displacement 0.001694 0.001200 NO Predicted change in Energy=-1.171244D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.906731 1.006001 0.036339 2 6 0 -5.907430 2.347979 0.037902 3 6 0 -7.129411 2.977974 0.680657 4 6 0 -7.213733 2.445945 2.135087 5 6 0 -7.212928 0.901828 2.133307 6 6 0 -7.128046 0.373238 0.677649 7 1 0 -5.130378 0.369268 -0.356416 8 1 0 -5.131736 2.986431 -0.353364 9 1 0 -7.104129 4.084749 0.670712 10 1 0 -8.127919 2.839819 2.614161 11 1 0 -8.126700 0.505897 2.611471 12 1 0 -7.101601 -0.733482 0.665155 13 1 0 -6.359989 0.514275 2.716557 14 1 0 -6.361208 2.833046 2.719240 15 6 0 -10.213421 1.673535 1.076552 16 6 0 -8.347560 0.897038 -0.129876 17 6 0 -8.348380 2.454744 -0.128097 18 1 0 -10.028511 1.672415 2.160014 19 1 0 -8.396684 0.446508 -1.139572 20 1 0 -8.397939 2.907535 -1.136762 21 1 0 -11.271046 1.673312 0.776210 22 8 0 -9.599898 2.832404 0.485011 23 8 0 -9.598660 0.516655 0.482420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341979 0.000000 3 C 2.408064 1.517651 0.000000 4 C 2.861195 2.472692 1.550978 0.000000 5 C 2.472707 2.861189 2.535262 1.544119 0.000000 6 C 1.517655 2.408066 2.604739 2.535268 1.550985 7 H 1.078151 2.162081 3.446303 3.854937 3.289279 8 H 2.162080 1.078152 2.249439 3.289259 3.854928 9 H 3.363760 2.202023 1.107108 2.200473 3.504570 10 H 3.865454 3.436508 2.180492 1.104710 2.196415 11 H 3.436520 3.865447 3.291473 2.196415 1.104708 12 H 2.202027 3.363762 3.711593 3.504573 2.200478 13 H 2.762391 3.277571 3.287357 2.190510 1.103577 14 H 3.277591 2.762386 2.183338 1.103577 2.190514 15 C 4.480538 4.480538 3.371856 3.273414 3.273411 16 C 2.448907 2.843873 2.543845 2.968962 2.531682 17 C 2.843861 2.448916 1.553621 2.531699 2.968964 18 H 4.684354 4.684341 3.506816 2.919237 2.919250 19 H 2.809923 3.346405 3.365641 4.015036 3.510033 20 H 3.346358 2.809906 2.217462 3.510043 4.015030 21 H 5.456060 5.456065 4.343318 4.348022 4.348013 22 O 4.144459 3.750852 2.482494 2.926753 3.484484 23 O 3.750838 4.144457 3.492074 3.484444 2.926688 6 7 8 9 10 6 C 0.000000 7 H 2.249441 0.000000 8 H 3.446306 2.617165 0.000000 9 H 3.711595 4.330760 2.478986 0.000000 10 H 3.291481 4.890112 4.219575 2.524874 0.000000 11 H 2.180499 4.219593 4.890103 4.197664 2.333924 12 H 1.107106 2.478989 4.330762 4.818235 4.197670 13 H 2.183335 3.313024 4.128507 4.181807 2.923049 14 H 3.287369 4.128535 3.313008 2.512998 1.769847 15 C 3.371859 5.439838 5.439842 3.955547 2.841439 16 C 1.553601 3.268045 3.841489 3.514053 3.369330 17 C 2.543837 3.841468 3.268063 2.200721 2.777924 18 H 3.506845 5.658826 5.658808 4.073007 2.276254 19 H 2.217454 3.359771 4.210608 4.264344 4.459897 20 H 3.365617 4.210545 3.359765 2.515302 3.761239 21 H 4.343311 6.378963 6.378977 4.815533 3.823355 22 O 3.492085 5.172200 4.548744 2.798521 2.588447 23 O 2.482462 4.548727 5.172209 4.357687 3.479151 11 12 13 14 15 11 H 0.000000 12 H 2.524883 0.000000 13 H 1.769853 2.512993 0.000000 14 H 2.923047 4.181814 2.318773 0.000000 15 C 2.841436 3.955553 4.345392 4.345392 0.000000 16 C 2.777905 2.200701 3.492725 3.976329 2.353690 17 C 3.369329 3.514042 3.976326 3.492749 2.353688 18 H 2.276283 4.073051 3.887040 3.887018 1.099127 19 H 3.761215 2.515285 4.361473 4.972842 3.117264 20 H 4.459898 4.264317 4.972826 4.361488 3.117289 21 H 3.823343 4.815523 5.406181 5.406187 1.099444 22 O 3.479192 4.357693 4.566238 3.934577 1.438509 23 O 2.588366 2.798489 3.934509 4.566194 1.438505 16 17 18 19 20 16 C 0.000000 17 C 1.557708 0.000000 18 H 2.944555 2.944542 0.000000 19 H 1.106741 2.249095 3.879816 0.000000 20 H 2.249101 1.106744 3.879822 2.461029 0.000000 21 H 3.157589 3.157592 1.859787 3.665682 3.665721 22 O 2.385808 1.443893 2.082046 3.127218 2.020025 23 O 1.443901 2.385817 2.082036 2.020031 3.127266 21 22 23 21 H 0.000000 22 O 2.054513 0.000000 23 O 2.054518 2.315751 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 2.021506 -0.670973 -0.658994 2 6 0 2.021512 0.671006 -0.658947 3 6 0 0.793238 1.302370 -0.029672 4 6 0 0.693477 0.772030 1.424398 5 6 0 0.693470 -0.772089 1.424363 6 6 0 0.793233 -1.302369 -0.029736 7 1 0 2.801567 -1.308558 -1.042919 8 1 0 2.801585 1.308607 -1.042826 9 1 0 0.819218 2.409119 -0.040597 10 1 0 -0.225440 1.166925 1.893475 11 1 0 -0.225447 -1.166999 1.893423 12 1 0 0.819213 -2.409116 -0.040709 13 1 0 1.540077 -1.159431 2.016906 14 1 0 1.540077 1.159342 2.016968 15 6 0 -2.295431 0.000001 0.335528 16 6 0 -0.417517 -0.778841 -0.850516 17 6 0 -0.417517 0.778867 -0.850497 18 1 0 -2.121823 0.000008 1.420858 19 1 0 -0.456358 -1.230486 -1.860161 20 1 0 -0.456319 1.230543 -1.860132 21 1 0 -3.349869 -0.000005 0.024180 22 8 0 -1.675154 1.157878 -0.250890 23 8 0 -1.675134 -1.157873 -0.250864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9949866 1.1847755 1.0819938 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 389.1720168800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000222 0.000006 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671171683 A.U. after 9 cycles NFock= 8 Conv=0.97D-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 0.000006568 -0.000049548 -0.000033523 2 6 0.000007547 0.000048718 -0.000037054 3 6 -0.000022517 -0.000006693 0.000142311 4 6 0.000033987 0.000026921 -0.000147423 5 6 0.000038524 -0.000026955 -0.000149975 6 6 -0.000015995 0.000006725 0.000146421 7 1 0.000037219 0.000019499 -0.000005251 8 1 0.000036685 -0.000019680 -0.000005379 9 1 -0.000031214 0.000015288 -0.000003283 10 1 -0.000016563 -0.000002227 0.000051049 11 1 -0.000016933 0.000001503 0.000051108 12 1 -0.000030083 -0.000016563 -0.000002693 13 1 -0.000013400 0.000007310 0.000016943 14 1 -0.000012684 -0.000007642 0.000016238 15 6 -0.000013612 0.000001193 0.000065065 16 6 -0.000100919 0.000128096 -0.000004177 17 6 -0.000092367 -0.000125877 -0.000002395 18 1 -0.000000542 0.000000518 -0.000010648 19 1 0.000046254 -0.000049423 -0.000008424 20 1 0.000046230 0.000048802 -0.000007018 21 1 -0.000003486 -0.000000156 0.000008961 22 8 0.000058137 0.000006618 -0.000038576 23 8 0.000059164 -0.000006427 -0.000042275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149975 RMS 0.000051936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082757 RMS 0.000019877 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 1 2 3 4 5 6 7 DE= -1.96D-06 DEPred=-1.17D-06 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-02 DXNew= 9.5261D-01 6.4607D-02 Trust test= 1.68D+00 RLast= 2.15D-02 DXMaxT set to 5.66D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00328 0.00359 0.00598 0.01245 0.01639 Eigenvalues --- 0.01907 0.01960 0.02719 0.03103 0.03618 Eigenvalues --- 0.03932 0.04346 0.04450 0.04903 0.04910 Eigenvalues --- 0.05048 0.05230 0.05691 0.06735 0.06842 Eigenvalues --- 0.07398 0.07697 0.07849 0.07866 0.08099 Eigenvalues --- 0.08357 0.08428 0.09271 0.10094 0.10307 Eigenvalues --- 0.11507 0.11544 0.11966 0.15986 0.16137 Eigenvalues --- 0.16264 0.18907 0.20729 0.21777 0.23456 Eigenvalues --- 0.24236 0.25890 0.27238 0.27975 0.31301 Eigenvalues --- 0.32567 0.32736 0.32903 0.33095 0.33295 Eigenvalues --- 0.33466 0.33634 0.33673 0.33758 0.33946 Eigenvalues --- 0.35491 0.35508 0.35867 0.36002 0.36230 Eigenvalues --- 0.39048 0.45467 0.53196 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.73861818D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38409 -0.29753 -0.30027 0.19987 0.01384 Iteration 1 RMS(Cart)= 0.00069116 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53597 0.00003 0.00000 0.00012 0.00012 2.53610 R2 2.86795 0.00005 0.00011 0.00008 0.00019 2.86814 R3 2.03741 0.00002 0.00005 0.00001 0.00005 2.03746 R4 2.86794 0.00005 0.00011 0.00008 0.00020 2.86814 R5 2.03741 0.00002 0.00005 0.00000 0.00005 2.03746 R6 2.93092 -0.00008 -0.00035 -0.00005 -0.00040 2.93053 R7 2.09213 0.00001 0.00009 -0.00003 0.00006 2.09219 R8 2.93592 0.00002 -0.00004 0.00025 0.00021 2.93613 R9 2.91796 0.00000 -0.00001 0.00001 0.00000 2.91796 R10 2.08760 0.00004 0.00022 -0.00006 0.00016 2.08776 R11 2.08546 0.00000 -0.00006 0.00008 0.00002 2.08548 R12 2.93094 -0.00008 -0.00035 -0.00006 -0.00041 2.93053 R13 2.08760 0.00004 0.00022 -0.00006 0.00017 2.08776 R14 2.08546 0.00000 -0.00006 0.00008 0.00002 2.08548 R15 2.09213 0.00002 0.00009 -0.00003 0.00006 2.09219 R16 2.93588 0.00002 -0.00004 0.00030 0.00025 2.93613 R17 2.07705 -0.00001 -0.00001 -0.00005 -0.00006 2.07699 R18 2.07765 0.00000 0.00001 -0.00005 -0.00004 2.07761 R19 2.71839 0.00001 0.00007 0.00005 0.00012 2.71850 R20 2.71838 0.00002 0.00007 0.00005 0.00012 2.71850 R21 2.94364 -0.00004 -0.00021 -0.00003 -0.00025 2.94339 R22 2.09144 0.00003 0.00005 0.00004 0.00009 2.09153 R23 2.72858 -0.00005 -0.00021 0.00003 -0.00018 2.72840 R24 2.09144 0.00002 0.00005 0.00004 0.00009 2.09153 R25 2.72856 -0.00004 -0.00021 0.00004 -0.00017 2.72839 A1 1.99986 -0.00001 0.00000 -0.00004 -0.00004 1.99982 A2 2.20356 -0.00003 -0.00020 -0.00007 -0.00027 2.20329 A3 2.07965 0.00004 0.00020 0.00011 0.00031 2.07996 A4 1.99987 -0.00001 -0.00001 -0.00004 -0.00004 1.99982 A5 2.20356 -0.00003 -0.00020 -0.00007 -0.00027 2.20329 A6 2.07965 0.00004 0.00020 0.00010 0.00031 2.07996 A7 1.87395 0.00000 -0.00007 0.00006 -0.00001 1.87394 A8 1.97447 0.00000 0.00022 0.00002 0.00024 1.97471 A9 1.84572 -0.00001 -0.00039 0.00004 -0.00036 1.84536 A10 1.93113 0.00001 -0.00013 0.00015 0.00003 1.93116 A11 1.90707 0.00000 0.00036 -0.00003 0.00033 1.90741 A12 1.92828 -0.00001 0.00001 -0.00025 -0.00023 1.92805 A13 1.91975 0.00001 0.00006 0.00000 0.00006 1.91982 A14 1.90642 0.00002 0.00031 0.00010 0.00040 1.90682 A15 1.91140 0.00000 -0.00006 0.00023 0.00017 1.91156 A16 1.93635 -0.00003 0.00006 -0.00020 -0.00015 1.93621 A17 1.92941 0.00000 -0.00014 0.00001 -0.00013 1.92928 A18 1.85945 -0.00001 -0.00022 -0.00014 -0.00036 1.85910 A19 1.91975 0.00001 0.00006 0.00000 0.00006 1.91981 A20 1.93636 -0.00003 0.00006 -0.00020 -0.00015 1.93621 A21 1.92940 0.00000 -0.00014 0.00002 -0.00012 1.92928 A22 1.90642 0.00002 0.00030 0.00010 0.00040 1.90682 A23 1.91139 0.00000 -0.00006 0.00024 0.00018 1.91156 A24 1.85947 -0.00001 -0.00022 -0.00014 -0.00036 1.85910 A25 1.87396 0.00000 -0.00007 0.00005 -0.00002 1.87394 A26 1.97447 0.00000 0.00022 0.00002 0.00024 1.97470 A27 1.84572 -0.00001 -0.00039 0.00004 -0.00036 1.84537 A28 1.93113 0.00001 -0.00012 0.00015 0.00003 1.93116 A29 1.90706 0.00000 0.00036 -0.00002 0.00034 1.90740 A30 1.92828 -0.00001 0.00001 -0.00023 -0.00022 1.92806 A31 2.01653 0.00000 -0.00004 0.00004 0.00000 2.01653 A32 1.91179 0.00000 0.00019 -0.00001 0.00018 1.91197 A33 1.91178 0.00001 0.00019 -0.00001 0.00019 1.91197 A34 1.87350 0.00001 0.00001 0.00001 0.00002 1.87353 A35 1.87351 0.00001 0.00001 0.00001 0.00002 1.87354 A36 1.87106 -0.00003 -0.00042 -0.00005 -0.00046 1.87060 A37 1.91449 0.00000 0.00005 -0.00003 0.00003 1.91452 A38 1.95174 -0.00003 -0.00055 -0.00011 -0.00067 1.95107 A39 1.95079 -0.00002 0.00009 0.00003 0.00011 1.95090 A40 1.99116 0.00003 0.00035 0.00014 0.00049 1.99166 A41 1.83641 0.00001 -0.00004 0.00000 -0.00004 1.83637 A42 1.81437 0.00001 0.00014 -0.00002 0.00013 1.81450 A43 1.91449 0.00001 0.00006 -0.00003 0.00003 1.91452 A44 1.95172 -0.00003 -0.00055 -0.00011 -0.00066 1.95106 A45 1.95081 -0.00002 0.00009 0.00001 0.00010 1.95091 A46 1.99117 0.00003 0.00034 0.00015 0.00049 1.99166 A47 1.83641 0.00001 -0.00005 0.00001 -0.00004 1.83637 A48 1.81437 0.00001 0.00014 -0.00001 0.00013 1.81450 A49 1.91089 0.00001 -0.00017 -0.00006 -0.00023 1.91066 A50 1.91089 0.00001 -0.00018 -0.00006 -0.00023 1.91066 D1 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D2 3.12547 -0.00001 -0.00007 -0.00025 -0.00032 3.12514 D3 -3.12549 0.00001 0.00008 0.00027 0.00035 -3.12515 D4 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 D5 -1.00382 0.00000 0.00002 -0.00001 0.00001 -1.00380 D6 -3.13951 0.00000 0.00008 -0.00024 -0.00016 -3.13967 D7 1.03090 0.00000 0.00021 0.00001 0.00022 1.03112 D8 2.12289 0.00000 -0.00006 -0.00023 -0.00029 2.12261 D9 -0.01281 -0.00001 0.00001 -0.00046 -0.00046 -0.01326 D10 -2.12558 0.00000 0.00013 -0.00021 -0.00008 -2.12566 D11 1.00385 -0.00001 -0.00002 -0.00004 -0.00006 1.00379 D12 3.13954 0.00000 -0.00009 0.00021 0.00012 3.13966 D13 -1.03087 -0.00001 -0.00020 -0.00006 -0.00026 -1.03113 D14 -2.12287 0.00000 0.00005 0.00022 0.00026 -2.12260 D15 0.01282 0.00001 -0.00002 0.00047 0.00045 0.01327 D16 2.12560 0.00000 -0.00014 0.00020 0.00006 2.12566 D17 -0.95493 -0.00001 -0.00002 0.00001 -0.00001 -0.95494 D18 -3.08408 0.00000 -0.00032 0.00019 -0.00013 -3.08421 D19 1.16882 0.00000 -0.00020 0.00017 -0.00002 1.16879 D20 -3.11730 -0.00002 -0.00016 -0.00016 -0.00032 -3.11762 D21 1.03673 0.00000 -0.00047 0.00003 -0.00044 1.03629 D22 -0.99355 -0.00001 -0.00034 0.00001 -0.00033 -0.99388 D23 1.03904 -0.00002 -0.00034 0.00007 -0.00027 1.03878 D24 -1.09011 0.00000 -0.00064 0.00026 -0.00039 -1.09049 D25 -3.12039 -0.00001 -0.00052 0.00023 -0.00028 -3.12067 D26 0.97635 0.00002 0.00021 0.00004 0.00026 0.97660 D27 -1.25082 0.00000 0.00013 -0.00004 0.00009 -1.25073 D28 3.00628 0.00002 0.00025 0.00004 0.00029 3.00657 D29 -1.03582 0.00002 0.00033 -0.00004 0.00029 -1.03553 D30 3.02019 0.00000 0.00025 -0.00012 0.00013 3.02032 D31 0.99411 0.00002 0.00036 -0.00004 0.00033 0.99443 D32 3.11880 0.00001 0.00024 -0.00005 0.00019 3.11899 D33 0.89163 -0.00001 0.00016 -0.00014 0.00003 0.89166 D34 -1.13445 0.00001 0.00027 -0.00006 0.00022 -1.13423 D35 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D36 -2.11127 -0.00002 -0.00045 0.00000 -0.00045 -2.11172 D37 2.11297 0.00001 -0.00012 0.00029 0.00017 2.11314 D38 2.11128 0.00002 0.00046 -0.00002 0.00044 2.11172 D39 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D40 -2.05895 0.00003 0.00034 0.00029 0.00062 -2.05832 D41 -2.11297 -0.00001 0.00014 -0.00031 -0.00017 -2.11315 D42 2.05893 -0.00003 -0.00032 -0.00030 -0.00061 2.05832 D43 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 D44 0.95492 0.00001 0.00001 0.00003 0.00004 0.95495 D45 3.11729 0.00002 0.00016 0.00017 0.00033 3.11763 D46 -1.03906 0.00002 0.00033 -0.00003 0.00030 -1.03877 D47 3.08407 0.00000 0.00031 -0.00017 0.00015 3.08422 D48 -1.03674 0.00000 0.00046 -0.00002 0.00044 -1.03629 D49 1.09010 0.00000 0.00063 -0.00023 0.00041 1.09050 D50 -1.16882 0.00000 0.00018 -0.00015 0.00004 -1.16878 D51 0.99356 0.00001 0.00033 0.00000 0.00033 0.99389 D52 3.12039 0.00001 0.00050 -0.00021 0.00029 3.12068 D53 -0.97633 -0.00002 -0.00022 -0.00004 -0.00026 -0.97659 D54 1.25085 0.00000 -0.00014 0.00004 -0.00010 1.25075 D55 -3.00626 -0.00002 -0.00025 -0.00004 -0.00029 -3.00655 D56 1.03585 -0.00002 -0.00034 0.00003 -0.00031 1.03554 D57 -3.02015 0.00000 -0.00026 0.00011 -0.00015 -3.02030 D58 -0.99408 -0.00002 -0.00037 0.00003 -0.00034 -0.99442 D59 -3.11879 -0.00001 -0.00025 0.00005 -0.00020 -3.11899 D60 -0.89160 0.00001 -0.00017 0.00013 -0.00004 -0.89164 D61 1.13447 -0.00001 -0.00028 0.00005 -0.00023 1.13424 D62 1.75294 -0.00001 -0.00208 -0.00049 -0.00257 1.75036 D63 -2.32831 0.00000 -0.00200 -0.00044 -0.00244 -2.33075 D64 -0.32005 0.00000 -0.00218 -0.00045 -0.00263 -0.32268 D65 -1.75297 0.00001 0.00209 0.00050 0.00259 -1.75038 D66 2.32827 0.00000 0.00200 0.00045 0.00245 2.33073 D67 0.32002 0.00000 0.00218 0.00046 0.00264 0.32266 D68 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 D69 2.20496 -0.00001 -0.00042 -0.00006 -0.00048 2.20448 D70 -2.10095 0.00002 -0.00011 0.00000 -0.00010 -2.10106 D71 -2.20501 0.00001 0.00043 0.00007 0.00050 -2.20451 D72 -0.00004 0.00000 0.00001 0.00000 0.00002 -0.00002 D73 1.97723 0.00003 0.00032 0.00007 0.00039 1.97762 D74 2.10089 -0.00002 0.00011 0.00002 0.00013 2.10103 D75 -1.97732 -0.00003 -0.00031 -0.00005 -0.00035 -1.97767 D76 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D77 1.88215 -0.00001 -0.00126 -0.00031 -0.00158 1.88057 D78 -0.19466 0.00000 -0.00135 -0.00029 -0.00164 -0.19630 D79 -2.29298 -0.00004 -0.00179 -0.00044 -0.00224 -2.29522 D80 -1.88209 0.00000 0.00125 0.00029 0.00154 -1.88054 D81 0.19473 0.00000 0.00135 0.00026 0.00161 0.19634 D82 2.29305 0.00004 0.00178 0.00043 0.00221 2.29526 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.005048 0.001800 NO RMS Displacement 0.000691 0.001200 YES Predicted change in Energy=-3.570298D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.906987 1.005964 0.036393 2 6 0 -5.907697 2.348006 0.037934 3 6 0 -7.129770 2.977987 0.680775 4 6 0 -7.214044 2.445943 2.134978 5 6 0 -7.213226 0.901824 2.133202 6 6 0 -7.128397 0.373219 0.677778 7 1 0 -5.130331 0.369449 -0.356196 8 1 0 -5.131711 2.986240 -0.353187 9 1 0 -7.104830 4.084802 0.670849 10 1 0 -8.128130 2.839687 2.614548 11 1 0 -8.126894 0.506009 2.611862 12 1 0 -7.102290 -0.733543 0.665305 13 1 0 -6.360326 0.514404 2.716614 14 1 0 -6.361558 2.832923 2.719286 15 6 0 -10.212791 1.673539 1.076799 16 6 0 -8.347641 0.897108 -0.130354 17 6 0 -8.348458 2.454683 -0.128566 18 1 0 -10.025839 1.672407 2.159880 19 1 0 -8.395808 0.446069 -1.139919 20 1 0 -8.397073 2.907992 -1.137095 21 1 0 -11.270964 1.673324 0.778460 22 8 0 -9.600247 2.832266 0.483820 23 8 0 -9.599024 0.516809 0.481193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342044 0.000000 3 C 2.408174 1.517756 0.000000 4 C 2.861118 2.472596 1.550767 0.000000 5 C 2.472593 2.861118 2.535145 1.544119 0.000000 6 C 1.517756 2.408172 2.604770 2.535143 1.550768 7 H 1.078179 2.162019 3.446380 3.854819 3.289221 8 H 2.162018 1.078180 2.249752 3.289225 3.854819 9 H 3.364016 2.202309 1.107140 2.200332 3.504507 10 H 3.865605 3.436716 2.180671 1.104796 2.196373 11 H 3.436711 3.865604 3.291508 2.196373 1.104796 12 H 2.202308 3.364014 3.711664 3.504505 2.200330 13 H 2.762378 3.277545 3.287236 2.190429 1.103586 14 H 3.277550 2.762388 2.183282 1.103587 2.190428 15 C 4.479738 4.479730 3.370970 3.272435 3.272449 16 C 2.448764 2.843722 2.543855 2.969117 2.531917 17 C 2.843726 2.448758 1.553731 2.531917 2.969127 18 H 4.681697 4.681686 3.504212 2.916362 2.916385 19 H 2.809167 3.345952 3.365767 4.015098 3.509920 20 H 3.345940 2.809140 2.217117 3.509916 4.015102 21 H 5.456032 5.456025 4.342945 4.346916 4.346927 22 O 4.144362 3.750766 2.482596 2.927376 3.484958 23 O 3.750768 4.144353 3.492055 3.484923 2.927354 6 7 8 9 10 6 C 0.000000 7 H 2.249751 0.000000 8 H 3.446378 2.616793 0.000000 9 H 3.711664 4.330971 2.479654 0.000000 10 H 3.291506 4.890214 4.219888 2.524959 0.000000 11 H 2.180667 4.219882 4.890213 4.197607 2.333681 12 H 1.107140 2.479652 4.330969 4.818348 4.197603 13 H 2.183282 3.313013 4.128335 4.181768 2.922755 14 H 3.287240 4.128343 3.313023 2.513116 1.769688 15 C 3.370985 5.439257 5.439248 3.954542 2.840842 16 C 1.553735 3.268105 3.841397 3.513957 3.369908 17 C 2.543862 3.841400 3.268098 2.200673 2.778749 18 H 3.504238 5.656353 5.656337 4.070523 2.273888 19 H 2.217129 3.359081 4.210195 4.264490 4.460615 20 H 3.365765 4.210179 3.359051 2.514644 3.761890 21 H 4.342957 6.379256 6.379247 4.814922 3.822175 22 O 3.492073 5.172160 4.548857 2.798379 2.589823 23 O 2.482592 4.548862 5.172153 4.357470 3.480014 11 12 13 14 15 11 H 0.000000 12 H 2.524952 0.000000 13 H 1.769691 2.513115 0.000000 14 H 2.922752 4.181770 2.318521 0.000000 15 C 2.840865 3.954566 4.344431 4.344414 0.000000 16 C 2.778747 2.200681 3.493008 3.976475 2.353475 17 C 3.369921 3.513965 3.976481 3.493008 2.353472 18 H 2.273932 4.070564 3.884187 3.884159 1.099098 19 H 3.761884 2.514659 4.361273 4.972797 3.118004 20 H 4.460627 4.264491 4.972793 4.361265 3.118017 21 H 3.822193 4.814941 5.404988 5.404974 1.099425 22 O 3.480058 4.357490 4.566721 3.935279 1.438570 23 O 2.589794 2.798385 3.935261 4.566688 1.438569 16 17 18 19 20 16 C 0.000000 17 C 1.557576 0.000000 18 H 2.943230 2.943221 0.000000 19 H 1.106788 2.249357 3.879379 0.000000 20 H 2.249361 1.106789 3.879380 2.461925 0.000000 21 H 3.158207 3.158205 1.859746 3.667814 3.667833 22 O 2.385595 1.443801 2.082205 3.127481 2.020080 23 O 1.443806 2.385598 2.082202 2.020084 3.127506 21 22 23 21 H 0.000000 22 O 2.054569 0.000000 23 O 2.054575 2.315459 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 2.021245 -0.670997 -0.659161 2 6 0 2.021232 0.671047 -0.659135 3 6 0 0.793005 1.302387 -0.029492 4 6 0 0.693629 0.772028 1.424373 5 6 0 0.693645 -0.772092 1.424339 6 6 0 0.793025 -1.302383 -0.029551 7 1 0 2.801524 -1.308357 -1.043098 8 1 0 2.801503 1.308436 -1.043042 9 1 0 0.818632 2.409177 -0.040407 10 1 0 -0.225089 1.166788 1.894157 11 1 0 -0.225064 -1.166892 1.894104 12 1 0 0.818670 -2.409171 -0.040514 13 1 0 1.540349 -1.159297 2.016849 14 1 0 1.540321 1.159224 2.016906 15 6 0 -2.294585 -0.000011 0.336547 16 6 0 -0.417640 -0.778772 -0.850657 17 6 0 -0.417648 0.778804 -0.850627 18 1 0 -2.118684 -0.000019 1.421478 19 1 0 -0.455753 -1.230925 -1.860154 20 1 0 -0.455740 1.231000 -1.860107 21 1 0 -3.349662 -0.000013 0.027438 22 8 0 -1.675413 1.157728 -0.251457 23 8 0 -1.675393 -1.157731 -0.251472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948040 1.1848558 1.0821637 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 389.1763768025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000057 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671594507 A.U. after 9 cycles NFock= 8 Conv=0.30D-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 0.000001685 0.000001509 0.000009361 2 6 0.000003233 -0.000001184 0.000010818 3 6 0.000010175 -0.000008261 0.000025520 4 6 -0.000003905 0.000017782 -0.000034133 5 6 -0.000004258 -0.000017497 -0.000035095 6 6 0.000009236 0.000009268 0.000024790 7 1 -0.000000082 0.000008854 -0.000001267 8 1 -0.000000480 -0.000008866 -0.000001386 9 1 -0.000006660 -0.000003210 -0.000008764 10 1 0.000005842 -0.000002362 0.000005660 11 1 0.000005687 0.000002323 0.000006224 12 1 -0.000007273 0.000003396 -0.000009283 13 1 0.000000934 -0.000001547 0.000005183 14 1 0.000001066 0.000001528 0.000004937 15 6 -0.000016662 0.000000370 0.000012382 16 6 -0.000008400 0.000024576 -0.000003322 17 6 -0.000007478 -0.000026260 -0.000005728 18 1 0.000001892 0.000000066 -0.000003078 19 1 0.000005017 -0.000005946 -0.000002495 20 1 0.000004279 0.000005391 -0.000002787 21 1 0.000004212 -0.000000299 -0.000000718 22 8 0.000000330 0.000007410 0.000002414 23 8 0.000001613 -0.000007041 0.000000764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035095 RMS 0.000010560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025794 RMS 0.000004676 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 1 2 3 4 5 6 7 8 DE= -4.23D-07 DEPred=-3.57D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 8.30D-03 DXMaxT set to 5.66D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00338 0.00359 0.00598 0.01254 0.01639 Eigenvalues --- 0.01907 0.01947 0.02733 0.03102 0.03618 Eigenvalues --- 0.03932 0.04287 0.04349 0.04529 0.04909 Eigenvalues --- 0.05060 0.05231 0.05616 0.06779 0.06842 Eigenvalues --- 0.07434 0.07590 0.07697 0.07851 0.07923 Eigenvalues --- 0.08356 0.08410 0.09362 0.10098 0.10305 Eigenvalues --- 0.11238 0.11504 0.11964 0.15647 0.15985 Eigenvalues --- 0.16266 0.18906 0.20615 0.21778 0.22979 Eigenvalues --- 0.24053 0.25890 0.27238 0.27974 0.30942 Eigenvalues --- 0.32653 0.32737 0.32922 0.33095 0.33295 Eigenvalues --- 0.33466 0.33656 0.33759 0.33763 0.34022 Eigenvalues --- 0.35413 0.35491 0.35833 0.36002 0.36367 Eigenvalues --- 0.39043 0.45813 0.53236 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07571 -0.04732 -0.06828 0.05228 -0.01239 Iteration 1 RMS(Cart)= 0.00005451 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53610 -0.00001 0.00000 -0.00002 -0.00002 2.53608 R2 2.86814 0.00000 0.00001 -0.00002 -0.00001 2.86813 R3 2.03746 0.00000 0.00000 -0.00001 -0.00001 2.03745 R4 2.86814 0.00000 0.00001 -0.00002 -0.00001 2.86813 R5 2.03746 -0.00001 0.00000 -0.00001 -0.00001 2.03745 R6 2.93053 -0.00003 -0.00005 -0.00006 -0.00011 2.93041 R7 2.09219 0.00000 0.00001 -0.00002 -0.00001 2.09218 R8 2.93613 0.00001 0.00003 0.00002 0.00006 2.93618 R9 2.91796 0.00001 0.00003 0.00002 0.00005 2.91802 R10 2.08776 0.00000 0.00002 -0.00002 0.00000 2.08776 R11 2.08548 0.00000 0.00001 0.00000 0.00001 2.08549 R12 2.93053 -0.00003 -0.00005 -0.00006 -0.00011 2.93042 R13 2.08776 0.00000 0.00002 -0.00002 0.00000 2.08776 R14 2.08548 0.00000 0.00001 0.00000 0.00001 2.08549 R15 2.09219 0.00000 0.00001 -0.00002 -0.00001 2.09218 R16 2.93613 0.00001 0.00003 0.00001 0.00004 2.93618 R17 2.07699 0.00000 -0.00001 0.00000 -0.00001 2.07698 R18 2.07761 0.00000 0.00000 -0.00002 -0.00001 2.07760 R19 2.71850 0.00001 0.00001 0.00002 0.00002 2.71853 R20 2.71850 0.00001 0.00001 0.00002 0.00003 2.71853 R21 2.94339 -0.00002 -0.00006 -0.00004 -0.00011 2.94329 R22 2.09153 0.00000 0.00002 0.00000 0.00002 2.09154 R23 2.72840 0.00001 -0.00003 0.00004 0.00001 2.72840 R24 2.09153 0.00000 0.00002 0.00000 0.00002 2.09154 R25 2.72839 0.00001 -0.00003 0.00004 0.00001 2.72840 A1 1.99982 0.00000 0.00000 -0.00001 0.00000 1.99982 A2 2.20329 -0.00001 -0.00005 -0.00002 -0.00006 2.20323 A3 2.07996 0.00001 0.00005 0.00002 0.00007 2.08003 A4 1.99982 0.00000 0.00000 -0.00001 -0.00001 1.99982 A5 2.20329 -0.00001 -0.00005 -0.00001 -0.00006 2.20323 A6 2.07996 0.00001 0.00005 0.00002 0.00007 2.08003 A7 1.87394 -0.00001 -0.00003 -0.00003 -0.00006 1.87388 A8 1.97471 0.00000 0.00003 -0.00001 0.00002 1.97473 A9 1.84536 0.00000 -0.00003 0.00007 0.00004 1.84540 A10 1.93116 0.00000 0.00002 0.00006 0.00008 1.93124 A11 1.90741 0.00000 0.00005 -0.00002 0.00003 1.90743 A12 1.92805 -0.00001 -0.00004 -0.00007 -0.00011 1.92794 A13 1.91982 0.00000 0.00000 -0.00001 -0.00001 1.91981 A14 1.90682 0.00001 0.00004 0.00005 0.00009 1.90692 A15 1.91156 0.00000 0.00003 -0.00001 0.00002 1.91158 A16 1.93621 0.00000 -0.00003 0.00002 -0.00002 1.93619 A17 1.92928 0.00000 0.00000 -0.00002 -0.00002 1.92926 A18 1.85910 0.00000 -0.00005 -0.00002 -0.00007 1.85903 A19 1.91981 0.00000 0.00000 -0.00001 0.00000 1.91981 A20 1.93621 0.00000 -0.00003 0.00001 -0.00002 1.93619 A21 1.92928 0.00000 0.00000 -0.00002 -0.00002 1.92926 A22 1.90682 0.00001 0.00004 0.00005 0.00010 1.90692 A23 1.91156 0.00000 0.00004 -0.00002 0.00002 1.91158 A24 1.85910 0.00000 -0.00005 -0.00002 -0.00007 1.85903 A25 1.87394 -0.00001 -0.00003 -0.00002 -0.00005 1.87389 A26 1.97470 0.00000 0.00003 -0.00001 0.00002 1.97473 A27 1.84537 0.00001 -0.00003 0.00007 0.00003 1.84540 A28 1.93116 0.00000 0.00002 0.00006 0.00008 1.93124 A29 1.90740 0.00000 0.00005 -0.00002 0.00003 1.90743 A30 1.92806 -0.00001 -0.00004 -0.00008 -0.00012 1.92794 A31 2.01653 0.00000 -0.00001 0.00003 0.00002 2.01655 A32 1.91197 0.00000 -0.00001 0.00000 -0.00001 1.91196 A33 1.91197 0.00000 -0.00001 0.00000 -0.00001 1.91196 A34 1.87353 0.00000 0.00001 0.00000 0.00001 1.87354 A35 1.87354 0.00000 0.00001 0.00000 0.00000 1.87354 A36 1.87060 -0.00001 0.00001 -0.00004 -0.00003 1.87058 A37 1.91452 0.00000 0.00001 -0.00001 0.00000 1.91452 A38 1.95107 0.00000 -0.00009 0.00000 -0.00009 1.95098 A39 1.95090 0.00000 -0.00006 0.00003 -0.00003 1.95087 A40 1.99166 0.00000 0.00006 0.00000 0.00007 1.99172 A41 1.83637 0.00000 0.00002 0.00000 0.00002 1.83639 A42 1.81450 0.00000 0.00006 -0.00002 0.00004 1.81454 A43 1.91452 0.00000 0.00001 0.00000 0.00001 1.91452 A44 1.95106 0.00000 -0.00008 0.00000 -0.00008 1.95098 A45 1.95091 0.00000 -0.00006 0.00002 -0.00004 1.95087 A46 1.99166 0.00000 0.00006 0.00000 0.00006 1.99172 A47 1.83637 0.00000 0.00002 0.00000 0.00002 1.83639 A48 1.81450 0.00000 0.00006 -0.00002 0.00004 1.81454 A49 1.91066 0.00000 0.00000 0.00001 0.00000 1.91067 A50 1.91066 0.00000 0.00000 0.00001 0.00000 1.91066 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 3.12514 0.00000 -0.00001 0.00007 0.00005 3.12520 D3 -3.12515 0.00000 0.00001 -0.00007 -0.00006 -3.12520 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 -1.00380 0.00000 -0.00002 -0.00002 -0.00004 -1.00384 D6 -3.13967 -0.00001 -0.00004 -0.00008 -0.00012 -3.13979 D7 1.03112 0.00000 0.00001 -0.00003 -0.00002 1.03110 D8 2.12261 0.00000 -0.00003 0.00003 0.00000 2.12260 D9 -0.01326 0.00000 -0.00006 -0.00003 -0.00008 -0.01335 D10 -2.12566 0.00000 -0.00001 0.00003 0.00002 -2.12564 D11 1.00379 0.00000 0.00002 0.00004 0.00006 1.00385 D12 3.13966 0.00001 0.00004 0.00009 0.00013 3.13980 D13 -1.03113 0.00000 -0.00001 0.00005 0.00004 -1.03110 D14 -2.12260 0.00000 0.00003 -0.00003 0.00000 -2.12260 D15 0.01327 0.00000 0.00005 0.00002 0.00007 0.01334 D16 2.12566 0.00000 0.00000 -0.00002 -0.00002 2.12564 D17 -0.95494 0.00000 -0.00002 -0.00004 -0.00005 -0.95500 D18 -3.08421 0.00000 -0.00001 -0.00008 -0.00009 -3.08430 D19 1.16879 0.00000 0.00001 -0.00008 -0.00007 1.16872 D20 -3.11762 0.00000 -0.00005 -0.00004 -0.00009 -3.11771 D21 1.03629 0.00000 -0.00004 -0.00009 -0.00013 1.03616 D22 -0.99388 0.00000 -0.00003 -0.00008 -0.00011 -0.99399 D23 1.03878 0.00000 -0.00005 0.00002 -0.00003 1.03875 D24 -1.09049 0.00000 -0.00004 -0.00002 -0.00006 -1.09056 D25 -3.12067 0.00000 -0.00003 -0.00002 -0.00004 -3.12072 D26 0.97660 0.00000 0.00001 -0.00003 -0.00002 0.97658 D27 -1.25073 0.00000 -0.00002 -0.00003 -0.00005 -1.25078 D28 3.00657 0.00000 0.00001 -0.00003 -0.00002 3.00655 D29 -1.03553 0.00000 0.00004 -0.00003 0.00001 -1.03552 D30 3.02032 0.00000 0.00001 -0.00003 -0.00001 3.02031 D31 0.99443 0.00000 0.00004 -0.00002 0.00002 0.99445 D32 3.11899 0.00000 0.00001 -0.00004 -0.00003 3.11896 D33 0.89166 0.00000 -0.00002 -0.00004 -0.00006 0.89160 D34 -1.13423 0.00000 0.00000 -0.00003 -0.00003 -1.13426 D35 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D36 -2.11172 0.00000 -0.00004 -0.00007 -0.00010 -2.11183 D37 2.11314 0.00000 0.00005 -0.00003 0.00001 2.11315 D38 2.11172 0.00000 0.00004 0.00007 0.00011 2.11183 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.05832 0.00000 0.00008 0.00003 0.00012 -2.05820 D41 -2.11315 0.00000 -0.00004 0.00004 0.00000 -2.11315 D42 2.05832 0.00000 -0.00008 -0.00003 -0.00011 2.05821 D43 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D44 0.95495 0.00000 0.00002 0.00002 0.00004 0.95499 D45 3.11763 0.00000 0.00005 0.00004 0.00009 3.11771 D46 -1.03877 0.00000 0.00005 -0.00003 0.00001 -1.03875 D47 3.08422 0.00000 0.00001 0.00007 0.00008 3.08430 D48 -1.03629 0.00000 0.00004 0.00009 0.00012 -1.03617 D49 1.09050 0.00000 0.00004 0.00001 0.00005 1.09055 D50 -1.16878 0.00000 -0.00001 0.00006 0.00006 -1.16873 D51 0.99389 0.00000 0.00002 0.00008 0.00010 0.99399 D52 3.12068 0.00000 0.00002 0.00001 0.00003 3.12071 D53 -0.97659 0.00000 -0.00001 0.00003 0.00001 -0.97658 D54 1.25075 0.00000 0.00001 0.00002 0.00004 1.25079 D55 -3.00655 0.00000 -0.00001 0.00002 0.00001 -3.00654 D56 1.03554 0.00000 -0.00004 0.00003 -0.00002 1.03552 D57 -3.02030 0.00000 -0.00002 0.00002 0.00000 -3.02030 D58 -0.99442 0.00000 -0.00004 0.00002 -0.00002 -0.99444 D59 -3.11899 0.00000 -0.00001 0.00004 0.00003 -3.11895 D60 -0.89164 0.00000 0.00002 0.00003 0.00005 -0.89159 D61 1.13424 0.00000 -0.00001 0.00003 0.00002 1.13427 D62 1.75036 0.00000 0.00013 -0.00010 0.00003 1.75039 D63 -2.33075 0.00000 0.00012 -0.00006 0.00006 -2.33069 D64 -0.32268 0.00000 0.00013 -0.00008 0.00006 -0.32262 D65 -1.75038 0.00000 -0.00012 0.00010 -0.00002 -1.75040 D66 2.33073 0.00000 -0.00011 0.00006 -0.00005 2.33068 D67 0.32266 0.00000 -0.00013 0.00008 -0.00005 0.32261 D68 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.20448 0.00000 -0.00005 0.00000 -0.00005 2.20443 D70 -2.10106 0.00000 0.00006 -0.00002 0.00004 -2.10102 D71 -2.20451 0.00000 0.00006 0.00001 0.00007 -2.20444 D72 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 D73 1.97762 0.00000 0.00011 -0.00001 0.00010 1.97773 D74 2.10103 0.00000 -0.00005 0.00003 -0.00002 2.10100 D75 -1.97767 0.00000 -0.00011 0.00003 -0.00008 -1.97775 D76 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D77 1.88057 0.00000 0.00007 -0.00005 0.00002 1.88059 D78 -0.19630 0.00000 0.00008 -0.00006 0.00002 -0.19628 D79 -2.29522 0.00000 -0.00003 -0.00005 -0.00008 -2.29530 D80 -1.88054 0.00000 -0.00007 0.00004 -0.00003 -1.88057 D81 0.19634 0.00000 -0.00008 0.00005 -0.00003 0.19630 D82 2.29526 0.00000 0.00002 0.00004 0.00006 2.29532 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000215 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-1.321290D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.342 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5178 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5178 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0782 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5508 -DE/DX = 0.0 ! ! R7 R(3,9) 1.1071 -DE/DX = 0.0 ! ! R8 R(3,17) 1.5537 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5441 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1048 -DE/DX = 0.0 ! ! R11 R(4,14) 1.1036 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5508 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1048 -DE/DX = 0.0 ! ! R14 R(5,13) 1.1036 -DE/DX = 0.0 ! ! R15 R(6,12) 1.1071 -DE/DX = 0.0 ! ! R16 R(6,16) 1.5537 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0991 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0994 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4386 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4386 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5576 -DE/DX = 0.0 ! ! R22 R(16,19) 1.1068 -DE/DX = 0.0 ! ! R23 R(16,23) 1.4438 -DE/DX = 0.0 ! ! R24 R(17,20) 1.1068 -DE/DX = 0.0 ! ! R25 R(17,22) 1.4438 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.5813 -DE/DX = 0.0 ! ! A2 A(2,1,7) 126.2393 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.1729 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.5814 -DE/DX = 0.0 ! ! A5 A(1,2,8) 126.2392 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.1729 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.369 -DE/DX = 0.0 ! ! A8 A(2,3,9) 113.1423 -DE/DX = 0.0 ! ! A9 A(2,3,17) 105.7315 -DE/DX = 0.0 ! ! A10 A(4,3,9) 110.6474 -DE/DX = 0.0 ! ! A11 A(4,3,17) 109.2863 -DE/DX = 0.0 ! ! A12 A(9,3,17) 110.4692 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.9974 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.2529 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.5245 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.9365 -DE/DX = 0.0 ! ! A17 A(5,4,14) 110.5397 -DE/DX = 0.0 ! ! A18 A(10,4,14) 106.5184 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.9973 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.9365 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.5398 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.2527 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.5245 -DE/DX = 0.0 ! ! A24 A(11,5,13) 106.5187 -DE/DX = 0.0 ! ! A25 A(1,6,5) 107.3688 -DE/DX = 0.0 ! ! A26 A(1,6,12) 113.1423 -DE/DX = 0.0 ! ! A27 A(1,6,16) 105.7318 -DE/DX = 0.0 ! ! A28 A(5,6,12) 110.6472 -DE/DX = 0.0 ! ! A29 A(5,6,16) 109.2861 -DE/DX = 0.0 ! ! A30 A(12,6,16) 110.4696 -DE/DX = 0.0 ! ! A31 A(18,15,21) 115.5385 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.548 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.5478 -DE/DX = 0.0 ! ! A34 A(21,15,22) 107.3452 -DE/DX = 0.0 ! ! A35 A(21,15,23) 107.3457 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.1777 -DE/DX = 0.0 ! ! A37 A(6,16,17) 109.6939 -DE/DX = 0.0 ! ! A38 A(6,16,19) 111.7881 -DE/DX = 0.0 ! ! A39 A(6,16,23) 111.7783 -DE/DX = 0.0 ! ! A40 A(17,16,19) 114.1134 -DE/DX = 0.0 ! ! A41 A(17,16,23) 105.2161 -DE/DX = 0.0 ! ! A42 A(19,16,23) 103.9632 -DE/DX = 0.0 ! ! A43 A(3,17,16) 109.6937 -DE/DX = 0.0 ! ! A44 A(3,17,20) 111.7874 -DE/DX = 0.0 ! ! A45 A(3,17,22) 111.779 -DE/DX = 0.0 ! ! A46 A(16,17,20) 114.1137 -DE/DX = 0.0 ! ! A47 A(16,17,22) 105.2161 -DE/DX = 0.0 ! ! A48 A(20,17,22) 103.9632 -DE/DX = 0.0 ! ! A49 A(15,22,17) 109.4729 -DE/DX = 0.0 ! ! A50 A(15,23,16) 109.4729 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0004 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.0576 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.0576 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -57.5135 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.8898 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) 59.0787 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 121.6163 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -0.76 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) -121.7914 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 57.5129 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 179.8895 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) -59.0797 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -121.6163 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 0.7604 -DE/DX = 0.0 ! ! D16 D(8,2,3,17) 121.7912 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -54.7142 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) -176.7124 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) 66.967 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -178.6265 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) 59.3752 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) -56.9454 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) 59.5175 -DE/DX = 0.0 ! ! D24 D(17,3,4,10) -62.4808 -DE/DX = 0.0 ! ! D25 D(17,3,4,14) -178.8014 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) 55.9553 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) -71.6617 -DE/DX = 0.0 ! ! D28 D(2,3,17,22) 172.2637 -DE/DX = 0.0 ! ! D29 D(4,3,17,16) -59.3315 -DE/DX = 0.0 ! ! D30 D(4,3,17,20) 173.0515 -DE/DX = 0.0 ! ! D31 D(4,3,17,22) 56.9769 -DE/DX = 0.0 ! ! D32 D(9,3,17,16) 178.7052 -DE/DX = 0.0 ! ! D33 D(9,3,17,20) 51.0881 -DE/DX = 0.0 ! ! D34 D(9,3,17,22) -64.9864 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0003 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) -120.9928 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) 121.0738 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) 120.9927 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0001 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) -117.9332 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) -121.0745 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) 117.9329 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) -0.0004 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 54.7148 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 178.6268 -DE/DX = 0.0 ! ! D46 D(4,5,6,16) -59.5169 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) 176.7128 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) -59.3751 -DE/DX = 0.0 ! ! D49 D(11,5,6,16) 62.4811 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) -66.9663 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) 56.9457 -DE/DX = 0.0 ! ! D52 D(13,5,6,16) 178.8019 -DE/DX = 0.0 ! ! D53 D(1,6,16,17) -55.9545 -DE/DX = 0.0 ! ! D54 D(1,6,16,19) 71.6629 -DE/DX = 0.0 ! ! D55 D(1,6,16,23) -172.2625 -DE/DX = 0.0 ! ! D56 D(5,6,16,17) 59.3321 -DE/DX = 0.0 ! ! D57 D(5,6,16,19) -173.0505 -DE/DX = 0.0 ! ! D58 D(5,6,16,23) -56.976 -DE/DX = 0.0 ! ! D59 D(12,6,16,17) -178.7047 -DE/DX = 0.0 ! ! D60 D(12,6,16,19) -51.0873 -DE/DX = 0.0 ! ! D61 D(12,6,16,23) 64.9873 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 100.2885 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -133.5419 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -18.488 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -100.2895 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 133.5407 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 18.4871 -DE/DX = 0.0 ! ! D68 D(6,16,17,3) -0.0005 -DE/DX = 0.0 ! ! D69 D(6,16,17,20) 126.3074 -DE/DX = 0.0 ! ! D70 D(6,16,17,22) -120.3816 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) -126.3093 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) -0.0014 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 113.3095 -DE/DX = 0.0 ! ! D74 D(23,16,17,3) 120.3799 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -113.3122 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) -0.0013 -DE/DX = 0.0 ! ! D77 D(6,16,23,15) 107.749 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -11.2472 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -131.5062 -DE/DX = 0.0 ! ! D80 D(3,17,22,15) -107.747 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 11.2493 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 131.5086 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.906987 1.005964 0.036393 2 6 0 -5.907697 2.348006 0.037934 3 6 0 -7.129770 2.977987 0.680775 4 6 0 -7.214044 2.445943 2.134978 5 6 0 -7.213226 0.901824 2.133202 6 6 0 -7.128397 0.373219 0.677778 7 1 0 -5.130331 0.369449 -0.356196 8 1 0 -5.131711 2.986240 -0.353187 9 1 0 -7.104830 4.084802 0.670849 10 1 0 -8.128130 2.839687 2.614548 11 1 0 -8.126894 0.506009 2.611862 12 1 0 -7.102290 -0.733543 0.665305 13 1 0 -6.360326 0.514404 2.716614 14 1 0 -6.361558 2.832923 2.719286 15 6 0 -10.212791 1.673539 1.076799 16 6 0 -8.347641 0.897108 -0.130354 17 6 0 -8.348458 2.454683 -0.128566 18 1 0 -10.025839 1.672407 2.159880 19 1 0 -8.395808 0.446069 -1.139919 20 1 0 -8.397073 2.907992 -1.137095 21 1 0 -11.270964 1.673324 0.778460 22 8 0 -9.600247 2.832266 0.483820 23 8 0 -9.599024 0.516809 0.481193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342044 0.000000 3 C 2.408174 1.517756 0.000000 4 C 2.861118 2.472596 1.550767 0.000000 5 C 2.472593 2.861118 2.535145 1.544119 0.000000 6 C 1.517756 2.408172 2.604770 2.535143 1.550768 7 H 1.078179 2.162019 3.446380 3.854819 3.289221 8 H 2.162018 1.078180 2.249752 3.289225 3.854819 9 H 3.364016 2.202309 1.107140 2.200332 3.504507 10 H 3.865605 3.436716 2.180671 1.104796 2.196373 11 H 3.436711 3.865604 3.291508 2.196373 1.104796 12 H 2.202308 3.364014 3.711664 3.504505 2.200330 13 H 2.762378 3.277545 3.287236 2.190429 1.103586 14 H 3.277550 2.762388 2.183282 1.103587 2.190428 15 C 4.479738 4.479730 3.370970 3.272435 3.272449 16 C 2.448764 2.843722 2.543855 2.969117 2.531917 17 C 2.843726 2.448758 1.553731 2.531917 2.969127 18 H 4.681697 4.681686 3.504212 2.916362 2.916385 19 H 2.809167 3.345952 3.365767 4.015098 3.509920 20 H 3.345940 2.809140 2.217117 3.509916 4.015102 21 H 5.456032 5.456025 4.342945 4.346916 4.346927 22 O 4.144362 3.750766 2.482596 2.927376 3.484958 23 O 3.750768 4.144353 3.492055 3.484923 2.927354 6 7 8 9 10 6 C 0.000000 7 H 2.249751 0.000000 8 H 3.446378 2.616793 0.000000 9 H 3.711664 4.330971 2.479654 0.000000 10 H 3.291506 4.890214 4.219888 2.524959 0.000000 11 H 2.180667 4.219882 4.890213 4.197607 2.333681 12 H 1.107140 2.479652 4.330969 4.818348 4.197603 13 H 2.183282 3.313013 4.128335 4.181768 2.922755 14 H 3.287240 4.128343 3.313023 2.513116 1.769688 15 C 3.370985 5.439257 5.439248 3.954542 2.840842 16 C 1.553735 3.268105 3.841397 3.513957 3.369908 17 C 2.543862 3.841400 3.268098 2.200673 2.778749 18 H 3.504238 5.656353 5.656337 4.070523 2.273888 19 H 2.217129 3.359081 4.210195 4.264490 4.460615 20 H 3.365765 4.210179 3.359051 2.514644 3.761890 21 H 4.342957 6.379256 6.379247 4.814922 3.822175 22 O 3.492073 5.172160 4.548857 2.798379 2.589823 23 O 2.482592 4.548862 5.172153 4.357470 3.480014 11 12 13 14 15 11 H 0.000000 12 H 2.524952 0.000000 13 H 1.769691 2.513115 0.000000 14 H 2.922752 4.181770 2.318521 0.000000 15 C 2.840865 3.954566 4.344431 4.344414 0.000000 16 C 2.778747 2.200681 3.493008 3.976475 2.353475 17 C 3.369921 3.513965 3.976481 3.493008 2.353472 18 H 2.273932 4.070564 3.884187 3.884159 1.099098 19 H 3.761884 2.514659 4.361273 4.972797 3.118004 20 H 4.460627 4.264491 4.972793 4.361265 3.118017 21 H 3.822193 4.814941 5.404988 5.404974 1.099425 22 O 3.480058 4.357490 4.566721 3.935279 1.438570 23 O 2.589794 2.798385 3.935261 4.566688 1.438569 16 17 18 19 20 16 C 0.000000 17 C 1.557576 0.000000 18 H 2.943230 2.943221 0.000000 19 H 1.106788 2.249357 3.879379 0.000000 20 H 2.249361 1.106789 3.879380 2.461925 0.000000 21 H 3.158207 3.158205 1.859746 3.667814 3.667833 22 O 2.385595 1.443801 2.082205 3.127481 2.020080 23 O 1.443806 2.385598 2.082202 2.020084 3.127506 21 22 23 21 H 0.000000 22 O 2.054569 0.000000 23 O 2.054575 2.315459 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 2.021245 -0.670997 -0.659161 2 6 0 2.021232 0.671047 -0.659135 3 6 0 0.793005 1.302387 -0.029492 4 6 0 0.693629 0.772028 1.424373 5 6 0 0.693645 -0.772092 1.424339 6 6 0 0.793025 -1.302383 -0.029551 7 1 0 2.801524 -1.308357 -1.043098 8 1 0 2.801503 1.308436 -1.043042 9 1 0 0.818632 2.409177 -0.040407 10 1 0 -0.225089 1.166788 1.894157 11 1 0 -0.225064 -1.166892 1.894104 12 1 0 0.818670 -2.409171 -0.040514 13 1 0 1.540349 -1.159297 2.016849 14 1 0 1.540321 1.159224 2.016906 15 6 0 -2.294585 -0.000011 0.336547 16 6 0 -0.417640 -0.778772 -0.850657 17 6 0 -0.417648 0.778804 -0.850627 18 1 0 -2.118684 -0.000019 1.421478 19 1 0 -0.455753 -1.230925 -1.860154 20 1 0 -0.455740 1.231000 -1.860107 21 1 0 -3.349662 -0.000013 0.027438 22 8 0 -1.675413 1.157728 -0.251457 23 8 0 -1.675393 -1.157731 -0.251472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948040 1.1848558 1.0821637 ********************************************************************** 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 -- -1.16228 -1.10534 -1.04689 -0.97066 -0.95942 Alpha occ. eigenvalues -- -0.94986 -0.85909 -0.80711 -0.77377 -0.76134 Alpha occ. eigenvalues -- -0.66503 -0.64969 -0.63611 -0.61520 -0.56586 Alpha occ. eigenvalues -- -0.56242 -0.55612 -0.51826 -0.51800 -0.50282 Alpha occ. eigenvalues -- -0.49213 -0.48781 -0.47041 -0.46949 -0.43645 Alpha occ. eigenvalues -- -0.41417 -0.41379 -0.38132 -0.38062 -0.35623 Alpha virt. eigenvalues -- 0.02851 0.05997 0.08033 0.11106 0.12192 Alpha virt. eigenvalues -- 0.12541 0.13407 0.13939 0.14476 0.14675 Alpha virt. eigenvalues -- 0.15435 0.16558 0.17453 0.18614 0.19248 Alpha virt. eigenvalues -- 0.19605 0.20205 0.20288 0.20507 0.20908 Alpha virt. eigenvalues -- 0.22150 0.22223 0.22337 0.22458 0.23382 Alpha virt. eigenvalues -- 0.23426 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172508 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172508 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122158 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256646 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.256646 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122157 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853449 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853449 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860105 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859135 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859134 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860105 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.866129 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.866129 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.770484 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.897360 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.897362 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.888606 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862239 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862238 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.867811 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.486820 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.486822 Mulliken charges: 1 1 C -0.172508 2 C -0.172508 3 C -0.122158 4 C -0.256646 5 C -0.256646 6 C -0.122157 7 H 0.146551 8 H 0.146551 9 H 0.139895 10 H 0.140865 11 H 0.140866 12 H 0.139895 13 H 0.133871 14 H 0.133871 15 C 0.229516 16 C 0.102640 17 C 0.102638 18 H 0.111394 19 H 0.137761 20 H 0.137762 21 H 0.132189 22 O -0.486820 23 O -0.486822 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025957 2 C -0.025958 3 C 0.017736 4 C 0.018090 5 C 0.018091 6 C 0.017738 15 C 0.473099 16 C 0.240402 17 C 0.240401 22 O -0.486820 23 O -0.486822 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6029 Y= 0.0000 Z= 0.4170 Tot= 1.6562 N-N= 3.891763768025D+02 E-N=-7.019056669640D+02 KE=-3.769902387250D+01 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RPM6|ZDO|C9H12O2|PTH115|07-Feb-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-5.9069870828,1.0059637011,0.0363929436|C,-5.90769 71123,2.3480064881,0.0379335939|C,-7.1297700486,2.9779869151,0.6807754 722|C,-7.2140444121,2.4459426695,2.134978102|C,-7.2132262378,0.9018244 859,2.1332020546|C,-7.1283968933,0.3732190229,0.6777775375|H,-5.130331 475,0.3694492593,-0.3561959965|H,-5.1317112371,2.9862402558,-0.3531873 177|H,-7.1048303962,4.0848015733,0.6708487846|H,-8.1281304159,2.839687 3342,2.6145477346|H,-8.1268938305,0.5060085716,2.6118616427|H,-7.10228 96931,-0.73354278,0.6653051759|H,-6.3603258559,0.5144036277,2.71661356 15|H,-6.3615576081,2.832922851,2.7192864568|C,-10.2127911554,1.6735390 361,1.0767985702|C,-8.3476413409,0.8971084733,-0.1303536844|C,-8.34845 77386,2.4546830427,-0.1285664417|H,-10.0258391927,1.6724067955,2.15987 95059|H,-8.3958076302,0.4460690723,-1.139919355|H,-8.3970733773,2.9079 918663,-1.1370947181|H,-11.2709638955,1.6733240974,0.7784603248|O,-9.6 002466462,2.8322661876,0.4838201132|O,-9.5990241946,0.5168090731,0.481 1929394||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1136716|RMSD=2.982e- 009|RMSF=1.056e-005|Dipole=0.6322506,0.0001561,0.1576424|PG=C01 [X(C9H 12O2)]||@ ON THE CHOICE OF THE CORRECT LANGUAGE - I SPEAK SPANISH TO GOD, ITALIAN TO WOMEN, FRENCH TO MEN, AND GERMAN TO MY HORSE. -- CHARLES V Job cpu time: 0 days 0 hours 4 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 09:38:21 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=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-prod-pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.9069870828,1.0059637011,0.0363929436 C,0,-5.9076971123,2.3480064881,0.0379335939 C,0,-7.1297700486,2.9779869151,0.6807754722 C,0,-7.2140444121,2.4459426695,2.134978102 C,0,-7.2132262378,0.9018244859,2.1332020546 C,0,-7.1283968933,0.3732190229,0.6777775375 H,0,-5.130331475,0.3694492593,-0.3561959965 H,0,-5.1317112371,2.9862402558,-0.3531873177 H,0,-7.1048303962,4.0848015733,0.6708487846 H,0,-8.1281304159,2.8396873342,2.6145477346 H,0,-8.1268938305,0.5060085716,2.6118616427 H,0,-7.1022896931,-0.73354278,0.6653051759 H,0,-6.3603258559,0.5144036277,2.7166135615 H,0,-6.3615576081,2.832922851,2.7192864568 C,0,-10.2127911554,1.6735390361,1.0767985702 C,0,-8.3476413409,0.8971084733,-0.1303536844 C,0,-8.3484577386,2.4546830427,-0.1285664417 H,0,-10.0258391927,1.6724067955,2.1598795059 H,0,-8.3958076302,0.4460690723,-1.139919355 H,0,-8.3970733773,2.9079918663,-1.1370947181 H,0,-11.2709638955,1.6733240974,0.7784603248 O,0,-9.6002466462,2.8322661876,0.4838201132 O,0,-9.5990241946,0.5168090731,0.4811929394 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.342 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5178 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0782 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5178 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0782 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5508 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.1071 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.5537 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5441 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1048 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1036 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5508 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1048 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1036 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.1071 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.5537 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0991 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0994 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4386 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4386 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5576 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.1068 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4438 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.1068 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.4438 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.5813 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 126.2393 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.1729 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.5814 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 126.2392 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.1729 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 107.369 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 113.1423 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 105.7315 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 110.6474 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 109.2863 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 110.4692 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.9974 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.2529 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 109.5245 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.9365 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 110.5397 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 106.5184 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.9973 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.9365 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 110.5398 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.2527 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 109.5245 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 106.5187 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 107.3688 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 113.1423 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 105.7318 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 110.6472 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 109.2861 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 110.4696 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 115.5385 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 109.548 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 109.5478 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 107.3452 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 107.3457 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 107.1777 calculate D2E/DX2 analytically ! ! A37 A(6,16,17) 109.6939 calculate D2E/DX2 analytically ! ! A38 A(6,16,19) 111.7881 calculate D2E/DX2 analytically ! ! A39 A(6,16,23) 111.7783 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 114.1134 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 105.2161 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 103.9632 calculate D2E/DX2 analytically ! ! A43 A(3,17,16) 109.6937 calculate D2E/DX2 analytically ! ! A44 A(3,17,20) 111.7874 calculate D2E/DX2 analytically ! ! A45 A(3,17,22) 111.779 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 114.1137 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 105.2161 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 103.9632 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 109.4729 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 109.4729 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0004 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.0576 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.0576 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0004 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -57.5135 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.8898 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) 59.0787 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 121.6163 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -0.76 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) -121.7914 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 57.5129 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 179.8895 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) -59.0797 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -121.6163 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 0.7604 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,17) 121.7912 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -54.7142 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) -176.7124 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) 66.967 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -178.6265 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) 59.3752 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) -56.9454 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,5) 59.5175 calculate D2E/DX2 analytically ! ! D24 D(17,3,4,10) -62.4808 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,14) -178.8014 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) 55.9553 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) -71.6617 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,22) 172.2637 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,16) -59.3315 calculate D2E/DX2 analytically ! ! D30 D(4,3,17,20) 173.0515 calculate D2E/DX2 analytically ! ! D31 D(4,3,17,22) 56.9769 calculate D2E/DX2 analytically ! ! D32 D(9,3,17,16) 178.7052 calculate D2E/DX2 analytically ! ! D33 D(9,3,17,20) 51.0881 calculate D2E/DX2 analytically ! ! D34 D(9,3,17,22) -64.9864 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0003 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) -120.9928 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) 121.0738 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) 120.9927 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0001 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) -117.9332 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) -121.0745 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) 117.9329 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) -0.0004 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) 54.7148 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) 178.6268 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,16) -59.5169 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) 176.7128 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) -59.3751 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,16) 62.4811 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) -66.9663 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,12) 56.9457 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,16) 178.8019 calculate D2E/DX2 analytically ! ! D53 D(1,6,16,17) -55.9545 calculate D2E/DX2 analytically ! ! D54 D(1,6,16,19) 71.6629 calculate D2E/DX2 analytically ! ! D55 D(1,6,16,23) -172.2625 calculate D2E/DX2 analytically ! ! D56 D(5,6,16,17) 59.3321 calculate D2E/DX2 analytically ! ! D57 D(5,6,16,19) -173.0505 calculate D2E/DX2 analytically ! ! D58 D(5,6,16,23) -56.976 calculate D2E/DX2 analytically ! ! D59 D(12,6,16,17) -178.7047 calculate D2E/DX2 analytically ! ! D60 D(12,6,16,19) -51.0873 calculate D2E/DX2 analytically ! ! D61 D(12,6,16,23) 64.9873 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 100.2885 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -133.5419 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -18.488 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -100.2895 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 133.5407 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 18.4871 calculate D2E/DX2 analytically ! ! D68 D(6,16,17,3) -0.0005 calculate D2E/DX2 analytically ! ! D69 D(6,16,17,20) 126.3074 calculate D2E/DX2 analytically ! ! D70 D(6,16,17,22) -120.3816 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,3) -126.3093 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) -0.0014 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 113.3095 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,3) 120.3799 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -113.3122 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) -0.0013 calculate D2E/DX2 analytically ! ! D77 D(6,16,23,15) 107.749 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -11.2472 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -131.5062 calculate D2E/DX2 analytically ! ! D80 D(3,17,22,15) -107.747 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 11.2493 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 131.5086 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 -5.906987 1.005964 0.036393 2 6 0 -5.907697 2.348006 0.037934 3 6 0 -7.129770 2.977987 0.680775 4 6 0 -7.214044 2.445943 2.134978 5 6 0 -7.213226 0.901824 2.133202 6 6 0 -7.128397 0.373219 0.677778 7 1 0 -5.130331 0.369449 -0.356196 8 1 0 -5.131711 2.986240 -0.353187 9 1 0 -7.104830 4.084802 0.670849 10 1 0 -8.128130 2.839687 2.614548 11 1 0 -8.126894 0.506009 2.611862 12 1 0 -7.102290 -0.733543 0.665305 13 1 0 -6.360326 0.514404 2.716614 14 1 0 -6.361558 2.832923 2.719286 15 6 0 -10.212791 1.673539 1.076799 16 6 0 -8.347641 0.897108 -0.130354 17 6 0 -8.348458 2.454683 -0.128566 18 1 0 -10.025839 1.672407 2.159880 19 1 0 -8.395808 0.446069 -1.139919 20 1 0 -8.397073 2.907992 -1.137095 21 1 0 -11.270964 1.673324 0.778460 22 8 0 -9.600247 2.832266 0.483820 23 8 0 -9.599024 0.516809 0.481193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342044 0.000000 3 C 2.408174 1.517756 0.000000 4 C 2.861118 2.472596 1.550767 0.000000 5 C 2.472593 2.861118 2.535145 1.544119 0.000000 6 C 1.517756 2.408172 2.604770 2.535143 1.550768 7 H 1.078179 2.162019 3.446380 3.854819 3.289221 8 H 2.162018 1.078180 2.249752 3.289225 3.854819 9 H 3.364016 2.202309 1.107140 2.200332 3.504507 10 H 3.865605 3.436716 2.180671 1.104796 2.196373 11 H 3.436711 3.865604 3.291508 2.196373 1.104796 12 H 2.202308 3.364014 3.711664 3.504505 2.200330 13 H 2.762378 3.277545 3.287236 2.190429 1.103586 14 H 3.277550 2.762388 2.183282 1.103587 2.190428 15 C 4.479738 4.479730 3.370970 3.272435 3.272449 16 C 2.448764 2.843722 2.543855 2.969117 2.531917 17 C 2.843726 2.448758 1.553731 2.531917 2.969127 18 H 4.681697 4.681686 3.504212 2.916362 2.916385 19 H 2.809167 3.345952 3.365767 4.015098 3.509920 20 H 3.345940 2.809140 2.217117 3.509916 4.015102 21 H 5.456032 5.456025 4.342945 4.346916 4.346927 22 O 4.144362 3.750766 2.482596 2.927376 3.484958 23 O 3.750768 4.144353 3.492055 3.484923 2.927354 6 7 8 9 10 6 C 0.000000 7 H 2.249751 0.000000 8 H 3.446378 2.616793 0.000000 9 H 3.711664 4.330971 2.479654 0.000000 10 H 3.291506 4.890214 4.219888 2.524959 0.000000 11 H 2.180667 4.219882 4.890213 4.197607 2.333681 12 H 1.107140 2.479652 4.330969 4.818348 4.197603 13 H 2.183282 3.313013 4.128335 4.181768 2.922755 14 H 3.287240 4.128343 3.313023 2.513116 1.769688 15 C 3.370985 5.439257 5.439248 3.954542 2.840842 16 C 1.553735 3.268105 3.841397 3.513957 3.369908 17 C 2.543862 3.841400 3.268098 2.200673 2.778749 18 H 3.504238 5.656353 5.656337 4.070523 2.273888 19 H 2.217129 3.359081 4.210195 4.264490 4.460615 20 H 3.365765 4.210179 3.359051 2.514644 3.761890 21 H 4.342957 6.379256 6.379247 4.814922 3.822175 22 O 3.492073 5.172160 4.548857 2.798379 2.589823 23 O 2.482592 4.548862 5.172153 4.357470 3.480014 11 12 13 14 15 11 H 0.000000 12 H 2.524952 0.000000 13 H 1.769691 2.513115 0.000000 14 H 2.922752 4.181770 2.318521 0.000000 15 C 2.840865 3.954566 4.344431 4.344414 0.000000 16 C 2.778747 2.200681 3.493008 3.976475 2.353475 17 C 3.369921 3.513965 3.976481 3.493008 2.353472 18 H 2.273932 4.070564 3.884187 3.884159 1.099098 19 H 3.761884 2.514659 4.361273 4.972797 3.118004 20 H 4.460627 4.264491 4.972793 4.361265 3.118017 21 H 3.822193 4.814941 5.404988 5.404974 1.099425 22 O 3.480058 4.357490 4.566721 3.935279 1.438570 23 O 2.589794 2.798385 3.935261 4.566688 1.438569 16 17 18 19 20 16 C 0.000000 17 C 1.557576 0.000000 18 H 2.943230 2.943221 0.000000 19 H 1.106788 2.249357 3.879379 0.000000 20 H 2.249361 1.106789 3.879380 2.461925 0.000000 21 H 3.158207 3.158205 1.859746 3.667814 3.667833 22 O 2.385595 1.443801 2.082205 3.127481 2.020080 23 O 1.443806 2.385598 2.082202 2.020084 3.127506 21 22 23 21 H 0.000000 22 O 2.054569 0.000000 23 O 2.054575 2.315459 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 2.021245 -0.670997 -0.659161 2 6 0 2.021232 0.671047 -0.659135 3 6 0 0.793005 1.302387 -0.029492 4 6 0 0.693629 0.772028 1.424373 5 6 0 0.693645 -0.772092 1.424339 6 6 0 0.793025 -1.302383 -0.029551 7 1 0 2.801524 -1.308357 -1.043098 8 1 0 2.801503 1.308436 -1.043042 9 1 0 0.818632 2.409177 -0.040407 10 1 0 -0.225089 1.166788 1.894157 11 1 0 -0.225064 -1.166892 1.894104 12 1 0 0.818670 -2.409171 -0.040514 13 1 0 1.540349 -1.159297 2.016849 14 1 0 1.540321 1.159224 2.016906 15 6 0 -2.294585 -0.000011 0.336547 16 6 0 -0.417640 -0.778772 -0.850657 17 6 0 -0.417648 0.778804 -0.850627 18 1 0 -2.118684 -0.000019 1.421478 19 1 0 -0.455753 -1.230925 -1.860154 20 1 0 -0.455740 1.231000 -1.860107 21 1 0 -3.349662 -0.000013 0.027438 22 8 0 -1.675413 1.157728 -0.251457 23 8 0 -1.675393 -1.157731 -0.251472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948040 1.1848558 1.0821637 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 389.1763768025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-prod-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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671594505 A.U. after 2 cycles NFock= 1 Conv=0.44D-09 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=1.90D-01 Max=2.47D+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=4.24D-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 -- -1.16228 -1.10534 -1.04689 -0.97066 -0.95942 Alpha occ. eigenvalues -- -0.94986 -0.85909 -0.80711 -0.77377 -0.76134 Alpha occ. eigenvalues -- -0.66503 -0.64969 -0.63611 -0.61520 -0.56586 Alpha occ. eigenvalues -- -0.56242 -0.55612 -0.51826 -0.51800 -0.50282 Alpha occ. eigenvalues -- -0.49213 -0.48781 -0.47041 -0.46949 -0.43645 Alpha occ. eigenvalues -- -0.41417 -0.41379 -0.38132 -0.38062 -0.35623 Alpha virt. eigenvalues -- 0.02851 0.05997 0.08033 0.11106 0.12192 Alpha virt. eigenvalues -- 0.12541 0.13407 0.13939 0.14476 0.14675 Alpha virt. eigenvalues -- 0.15435 0.16558 0.17453 0.18614 0.19248 Alpha virt. eigenvalues -- 0.19605 0.20205 0.20288 0.20507 0.20908 Alpha virt. eigenvalues -- 0.22150 0.22223 0.22337 0.22458 0.23382 Alpha virt. eigenvalues -- 0.23426 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172508 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172508 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122158 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256646 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.256646 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122157 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853449 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853449 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860105 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859135 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859134 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860105 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.866129 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.866129 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.770484 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.897360 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.897362 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.888606 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862239 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862238 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.867811 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.486820 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.486822 Mulliken charges: 1 1 C -0.172508 2 C -0.172508 3 C -0.122158 4 C -0.256646 5 C -0.256646 6 C -0.122157 7 H 0.146551 8 H 0.146551 9 H 0.139895 10 H 0.140865 11 H 0.140866 12 H 0.139895 13 H 0.133871 14 H 0.133871 15 C 0.229516 16 C 0.102640 17 C 0.102638 18 H 0.111394 19 H 0.137761 20 H 0.137762 21 H 0.132189 22 O -0.486820 23 O -0.486822 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025957 2 C -0.025958 3 C 0.017736 4 C 0.018090 5 C 0.018091 6 C 0.017738 15 C 0.473099 16 C 0.240402 17 C 0.240401 22 O -0.486820 23 O -0.486822 APT charges: 1 1 C -0.194428 2 C -0.194428 3 C -0.125247 4 C -0.254568 5 C -0.254568 6 C -0.125244 7 H 0.168845 8 H 0.168845 9 H 0.124177 10 H 0.132285 11 H 0.132287 12 H 0.124176 13 H 0.127459 14 H 0.127459 15 C 0.477945 16 C 0.263435 17 C 0.263435 18 H 0.041636 19 H 0.093369 20 H 0.093371 21 H 0.104508 22 O -0.647389 23 O -0.647390 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.025582 2 C -0.025583 3 C -0.001071 4 C 0.005176 5 C 0.005177 6 C -0.001068 15 C 0.624089 16 C 0.356804 17 C 0.356806 22 O -0.647389 23 O -0.647390 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6029 Y= 0.0000 Z= 0.4170 Tot= 1.6562 N-N= 3.891763768025D+02 E-N=-7.019056669687D+02 KE=-3.769902387341D+01 Exact polarizability: 71.189 0.000 75.886 -6.267 0.000 53.328 Approx polarizability: 51.221 0.000 61.839 -7.417 0.000 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 --- -1.4584 -1.2963 -0.1283 -0.0025 0.2895 1.9018 Low frequencies --- 103.9731 156.0710 226.4248 Diagonal vibrational polarizability: 13.9711775 5.5513671 18.8377701 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 -- 103.9731 156.0710 226.4248 Red. masses -- 5.0758 2.3787 4.3516 Frc consts -- 0.0323 0.0341 0.1314 IR Inten -- 0.1654 15.2354 7.4831 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 0.02 -0.07 -0.06 0.00 0.00 0.04 -0.08 0.00 -0.05 3 6 0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 4 6 0.08 0.14 -0.04 -0.05 0.00 0.00 0.21 0.00 0.12 5 6 -0.08 0.14 0.04 -0.05 0.00 0.00 0.21 0.00 0.12 6 6 -0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 7 1 -0.04 -0.14 0.12 0.01 0.00 0.07 -0.14 0.00 -0.17 8 1 0.04 -0.14 -0.12 0.01 0.00 0.07 -0.14 0.00 -0.17 9 1 0.12 0.03 -0.17 -0.02 0.00 0.00 -0.02 0.00 0.12 10 1 0.13 0.26 -0.03 -0.05 0.01 -0.01 0.29 -0.01 0.27 11 1 -0.13 0.26 0.03 -0.05 -0.01 -0.01 0.29 0.01 0.27 12 1 -0.12 0.03 0.17 -0.02 0.00 0.00 -0.02 0.00 0.12 13 1 -0.14 0.10 0.10 -0.05 0.00 0.01 0.32 0.00 -0.03 14 1 0.14 0.10 -0.10 -0.05 0.00 0.01 0.32 0.00 -0.03 15 6 0.00 -0.16 0.00 0.20 0.00 0.21 -0.05 0.00 -0.07 16 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.08 17 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.08 18 1 0.00 -0.42 0.00 0.65 0.00 0.13 0.11 0.00 -0.10 19 1 0.19 0.09 -0.08 0.02 -0.01 -0.04 0.14 0.02 0.06 20 1 -0.19 0.09 0.08 0.02 0.01 -0.04 0.14 -0.02 0.06 21 1 0.00 -0.05 0.00 0.07 0.00 0.64 -0.08 0.00 0.06 22 8 0.06 -0.04 0.29 -0.03 -0.03 -0.10 -0.12 -0.02 -0.18 23 8 -0.06 -0.04 -0.29 -0.03 0.03 -0.10 -0.12 0.02 -0.18 4 5 6 A A A Frequencies -- 230.6874 332.7043 349.4306 Red. masses -- 1.8276 4.4804 2.8150 Frc consts -- 0.0573 0.2922 0.2025 IR Inten -- 0.2269 0.6242 2.4476 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 -0.01 0.03 -0.02 -0.02 0.17 -0.01 0.10 0.00 0.16 3 6 0.00 0.01 0.01 -0.08 -0.02 -0.02 -0.03 0.00 -0.09 4 6 0.17 -0.01 0.02 0.02 -0.05 -0.01 0.12 0.00 -0.07 5 6 -0.17 -0.01 -0.02 -0.02 -0.05 0.01 0.12 0.00 -0.07 6 6 0.00 0.01 -0.01 0.08 -0.02 0.02 -0.03 0.00 -0.09 7 1 0.03 0.04 0.05 0.08 0.22 0.02 0.25 0.00 0.45 8 1 -0.03 0.04 -0.05 -0.08 0.22 -0.02 0.25 0.00 0.45 9 1 -0.03 0.01 0.03 -0.31 -0.01 0.00 -0.06 0.00 -0.14 10 1 0.37 0.18 0.24 0.09 -0.01 0.08 0.18 0.00 0.05 11 1 -0.37 0.18 -0.24 -0.09 -0.01 -0.08 0.18 0.00 0.05 12 1 0.03 0.01 -0.03 0.31 -0.01 0.00 -0.06 0.00 -0.14 13 1 -0.40 -0.22 0.16 -0.10 -0.07 0.11 0.20 0.00 -0.19 14 1 0.40 -0.22 -0.16 0.10 -0.07 -0.11 0.20 0.00 -0.19 15 6 0.00 -0.02 0.00 0.00 0.11 0.00 -0.08 0.00 0.02 16 6 0.00 0.00 -0.01 -0.04 -0.20 0.06 -0.08 0.01 -0.02 17 6 0.00 0.00 0.01 0.04 -0.20 -0.06 -0.08 -0.01 -0.02 18 1 0.00 0.03 0.00 0.00 0.02 0.00 -0.06 0.00 0.02 19 1 -0.02 0.01 -0.02 -0.03 -0.33 0.12 -0.12 0.00 -0.02 20 1 0.02 0.01 0.02 0.03 -0.33 -0.12 -0.12 0.00 -0.02 21 1 0.00 -0.06 0.00 0.00 0.30 0.00 -0.09 0.00 0.04 22 8 -0.04 -0.02 -0.05 0.20 0.03 0.09 -0.08 -0.01 0.01 23 8 0.04 -0.02 0.05 -0.20 0.03 -0.09 -0.08 0.01 0.01 7 8 9 A A A Frequencies -- 371.7691 457.1772 534.4692 Red. masses -- 3.4004 4.1082 3.2032 Frc consts -- 0.2769 0.5059 0.5391 IR Inten -- 0.6527 2.3339 0.0189 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.20 0.17 0.00 -0.09 -0.02 0.07 0.15 2 6 -0.12 -0.01 -0.20 0.17 0.00 -0.09 0.02 0.07 -0.15 3 6 -0.07 -0.03 -0.06 0.17 -0.03 -0.01 0.14 0.06 0.06 4 6 -0.02 -0.13 -0.06 -0.07 0.00 -0.03 0.00 0.00 0.03 5 6 0.02 -0.13 0.06 -0.07 0.00 -0.03 0.00 0.00 -0.03 6 6 0.07 -0.03 0.06 0.17 0.03 -0.01 -0.14 0.06 -0.06 7 1 0.29 0.02 0.49 0.13 -0.02 -0.13 0.07 -0.01 0.46 8 1 -0.29 0.02 -0.49 0.13 0.02 -0.13 -0.07 -0.01 -0.46 9 1 -0.02 -0.03 0.05 0.25 -0.03 -0.04 0.14 0.06 0.11 10 1 -0.02 -0.14 -0.05 -0.21 -0.02 -0.28 -0.11 -0.05 -0.13 11 1 0.02 -0.14 0.05 -0.21 0.02 -0.28 0.11 -0.05 0.13 12 1 0.02 -0.03 -0.05 0.25 0.03 -0.04 -0.14 0.06 -0.11 13 1 0.01 -0.09 0.10 -0.25 -0.02 0.19 0.13 -0.01 -0.22 14 1 -0.01 -0.09 -0.10 -0.25 0.02 0.19 -0.13 -0.01 0.22 15 6 0.00 0.03 0.00 -0.13 0.00 0.06 0.00 -0.04 0.00 16 6 0.08 0.06 0.03 0.00 0.00 0.16 -0.12 0.01 -0.05 17 6 -0.08 0.06 -0.03 0.00 0.00 0.16 0.12 0.01 0.05 18 1 0.00 0.02 0.00 -0.04 0.00 0.04 0.00 -0.01 0.00 19 1 0.14 0.05 0.03 0.00 0.03 0.14 -0.21 0.07 -0.07 20 1 -0.14 0.05 -0.03 0.00 -0.03 0.14 0.21 0.07 0.07 21 1 0.00 -0.03 0.00 -0.16 0.00 0.16 0.00 0.09 0.00 22 8 -0.05 0.08 0.04 -0.15 -0.04 -0.04 0.08 -0.10 -0.05 23 8 0.05 0.08 -0.04 -0.15 0.04 -0.04 -0.08 -0.10 0.05 10 11 12 A A A Frequencies -- 570.4771 622.2396 691.0620 Red. masses -- 4.4279 6.3789 7.2659 Frc consts -- 0.8490 1.4552 2.0444 IR Inten -- 0.1529 3.0265 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 -0.18 -0.12 -0.02 -0.16 0.01 0.08 0.04 0.00 -0.02 3 6 -0.09 -0.05 0.15 0.02 0.35 -0.02 0.00 -0.04 -0.02 4 6 -0.03 0.17 0.18 0.01 0.04 -0.20 -0.01 0.00 0.00 5 6 0.03 0.17 -0.18 0.01 -0.04 -0.20 -0.01 0.00 0.00 6 6 0.09 -0.05 -0.15 0.02 -0.35 -0.02 0.00 0.04 -0.02 7 1 0.37 0.00 0.21 0.01 0.17 0.09 0.07 -0.03 0.10 8 1 -0.37 0.00 -0.21 0.01 -0.17 0.09 0.07 0.03 0.10 9 1 -0.04 -0.05 0.00 0.08 0.33 -0.06 0.06 -0.04 -0.03 10 1 0.01 0.11 0.28 -0.03 -0.09 -0.16 -0.02 0.01 -0.03 11 1 -0.01 0.11 -0.28 -0.03 0.09 -0.16 -0.02 -0.01 -0.03 12 1 0.04 -0.05 0.00 0.08 -0.33 -0.06 0.06 0.04 -0.03 13 1 0.01 0.14 -0.17 -0.03 0.07 -0.07 -0.03 -0.01 0.02 14 1 -0.01 0.14 0.17 -0.03 -0.07 -0.07 -0.03 0.01 0.02 15 6 0.00 0.06 0.00 0.02 0.00 -0.02 0.23 0.00 -0.20 16 6 0.00 -0.07 -0.09 0.10 -0.04 0.19 -0.13 -0.07 0.12 17 6 0.00 -0.07 0.09 0.10 0.04 0.19 -0.13 0.07 0.12 18 1 0.00 0.04 0.00 0.04 0.00 -0.02 0.57 0.00 -0.24 19 1 -0.11 -0.02 -0.10 0.09 0.20 0.07 0.06 0.17 0.00 20 1 0.11 -0.02 0.10 0.09 -0.20 0.07 0.06 -0.17 0.00 21 1 0.00 0.06 0.00 0.02 0.00 -0.01 0.18 0.00 0.04 22 8 0.01 0.03 0.01 0.00 0.00 -0.02 -0.05 0.38 0.02 23 8 -0.01 0.03 -0.01 0.00 0.00 -0.02 -0.05 -0.38 0.02 13 14 15 A A A Frequencies -- 748.8551 793.6823 826.8955 Red. masses -- 5.6986 1.2884 1.5249 Frc consts -- 1.8828 0.4782 0.6143 IR Inten -- 0.9741 19.1021 58.5742 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 -0.14 -0.11 0.07 -0.04 0.00 -0.01 0.04 0.00 0.11 3 6 -0.09 0.11 0.00 0.00 0.00 0.00 0.02 0.03 0.02 4 6 -0.04 -0.02 -0.01 0.09 0.00 0.02 0.03 0.01 -0.03 5 6 0.04 -0.02 0.01 0.09 0.00 0.02 0.03 -0.01 -0.03 6 6 0.09 0.11 0.00 0.00 0.00 0.00 0.02 -0.03 0.02 7 1 0.18 -0.02 -0.11 0.07 0.02 0.18 -0.29 0.02 -0.60 8 1 -0.18 -0.02 0.11 0.07 -0.02 0.18 -0.29 -0.02 -0.60 9 1 0.12 0.10 0.12 -0.04 0.00 0.01 0.00 0.02 -0.01 10 1 0.08 -0.05 0.20 -0.22 -0.28 -0.28 -0.04 -0.09 -0.07 11 1 -0.08 -0.05 -0.20 -0.22 0.28 -0.28 -0.04 0.09 -0.07 12 1 -0.12 0.10 -0.12 -0.04 0.00 0.01 0.00 -0.02 -0.01 13 1 -0.12 -0.05 0.19 -0.26 -0.30 0.28 -0.04 -0.05 0.05 14 1 0.12 -0.05 -0.19 -0.26 0.30 0.28 -0.04 0.05 0.05 15 6 0.00 -0.08 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 -0.04 0.21 0.20 -0.01 0.00 -0.03 -0.03 -0.02 -0.06 17 6 0.04 0.21 -0.20 -0.01 0.00 -0.03 -0.03 0.02 -0.06 18 1 0.00 0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 19 1 -0.05 0.18 0.21 -0.02 -0.04 -0.02 -0.05 -0.08 -0.02 20 1 0.05 0.18 -0.21 -0.02 0.04 -0.02 -0.05 0.08 -0.02 21 1 0.00 0.29 0.00 0.00 0.00 0.02 -0.02 0.00 0.04 22 8 0.17 -0.13 -0.04 0.00 0.00 0.00 -0.02 0.03 0.01 23 8 -0.17 -0.13 0.04 0.00 0.00 0.00 -0.02 -0.03 0.01 16 17 18 A A A Frequencies -- 895.0065 907.2171 924.2448 Red. masses -- 3.4141 2.5128 2.9658 Frc consts -- 1.6113 1.2185 1.4927 IR Inten -- 22.4237 19.2217 13.4724 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 0.11 0.03 -0.03 0.01 0.00 0.04 -0.06 -0.08 0.03 3 6 0.03 -0.06 0.02 -0.09 -0.11 -0.02 0.03 0.25 0.00 4 6 0.00 0.03 0.18 0.02 -0.01 -0.07 0.03 -0.05 0.02 5 6 0.00 0.03 -0.18 0.02 0.01 -0.07 -0.03 -0.05 -0.02 6 6 -0.03 -0.06 -0.02 -0.09 0.11 -0.02 -0.03 0.25 0.00 7 1 -0.09 -0.09 0.26 -0.20 -0.12 -0.17 -0.02 -0.20 0.04 8 1 0.09 -0.09 -0.26 -0.20 0.12 -0.17 0.02 -0.20 -0.04 9 1 0.01 -0.07 0.07 -0.32 -0.09 -0.18 0.03 0.21 -0.06 10 1 0.01 -0.01 0.20 -0.07 -0.15 -0.09 -0.04 -0.17 -0.03 11 1 -0.01 -0.01 -0.20 -0.07 0.15 -0.09 0.04 -0.17 0.03 12 1 -0.01 -0.07 -0.07 -0.32 0.09 -0.18 -0.03 0.21 0.06 13 1 0.02 -0.06 -0.25 -0.06 -0.17 -0.08 0.03 -0.20 -0.18 14 1 -0.02 -0.06 0.25 -0.06 0.17 -0.08 -0.03 -0.20 0.18 15 6 0.00 -0.10 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 16 6 0.04 0.03 0.22 0.01 0.12 0.14 0.00 -0.09 0.00 17 6 -0.04 0.03 -0.22 0.01 -0.12 0.14 0.00 -0.09 0.00 18 1 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.03 0.00 19 1 0.10 -0.23 0.29 0.13 0.33 0.01 0.04 -0.41 0.13 20 1 -0.10 -0.23 -0.29 0.13 -0.33 0.01 -0.04 -0.41 -0.13 21 1 0.00 -0.31 0.00 0.05 0.00 -0.07 0.00 -0.24 0.00 22 8 -0.02 0.05 0.02 0.05 -0.02 -0.03 -0.04 0.04 0.02 23 8 0.02 0.05 -0.02 0.05 0.02 -0.03 0.04 0.04 -0.02 19 20 21 A A A Frequencies -- 955.5147 965.2508 969.1590 Red. masses -- 1.5816 1.8182 2.3843 Frc consts -- 0.8508 0.9981 1.3195 IR Inten -- 0.1853 0.6710 8.4619 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 0.09 -0.01 0.10 0.04 -0.01 -0.11 0.02 0.00 -0.01 3 6 -0.01 0.02 0.00 -0.03 0.04 -0.02 0.01 0.08 -0.09 4 6 -0.08 -0.01 -0.03 -0.10 0.00 0.06 -0.01 0.14 0.15 5 6 0.08 -0.01 0.03 0.10 0.00 -0.06 -0.01 -0.14 0.15 6 6 0.01 0.02 0.00 0.03 0.04 0.02 0.01 -0.08 -0.09 7 1 0.19 -0.06 0.54 -0.34 -0.18 -0.22 0.06 0.10 -0.12 8 1 -0.19 -0.06 -0.54 0.34 -0.18 0.22 0.06 -0.10 -0.12 9 1 0.00 0.02 -0.02 0.00 0.03 -0.03 -0.08 0.07 -0.46 10 1 0.07 -0.02 0.23 0.07 -0.11 0.40 0.00 0.17 0.09 11 1 -0.07 -0.02 -0.23 -0.07 -0.11 -0.40 0.00 -0.17 0.09 12 1 0.00 0.02 0.02 0.00 0.03 0.03 -0.08 -0.07 -0.46 13 1 -0.11 0.01 0.27 -0.10 -0.03 0.18 -0.01 -0.15 0.09 14 1 0.11 0.01 -0.27 0.10 -0.03 -0.18 -0.01 0.15 0.09 15 6 0.00 0.02 0.00 0.00 0.08 0.00 -0.03 0.00 -0.01 16 6 -0.02 -0.01 -0.02 0.01 -0.01 -0.03 -0.01 0.07 -0.01 17 6 0.02 -0.01 0.02 -0.01 -0.01 0.03 -0.01 -0.07 -0.01 18 1 0.00 -0.04 0.00 0.00 -0.06 0.00 0.09 0.00 -0.02 19 1 -0.01 0.01 -0.03 0.11 0.02 -0.04 -0.11 0.29 -0.12 20 1 0.01 0.01 0.03 -0.11 0.02 0.04 -0.11 -0.29 -0.12 21 1 0.00 0.01 0.00 0.00 0.22 0.00 -0.05 0.00 0.10 22 8 -0.01 0.00 0.00 -0.01 -0.04 0.00 0.01 0.01 0.00 23 8 0.01 0.00 0.00 0.01 -0.04 0.00 0.01 -0.01 0.00 22 23 24 A A A Frequencies -- 991.9806 994.6780 1035.7229 Red. masses -- 1.5929 1.8495 2.0487 Frc consts -- 0.9235 1.0781 1.2949 IR Inten -- 3.7430 44.7888 5.7792 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 0.01 0.02 0.00 0.05 0.09 0.03 -0.06 3 6 0.00 0.00 -0.02 0.00 0.01 -0.02 -0.04 0.09 0.04 4 6 0.00 0.02 0.02 0.06 -0.01 0.05 -0.01 -0.04 0.01 5 6 0.00 -0.02 0.02 -0.06 -0.01 -0.05 -0.01 0.04 0.01 6 6 0.00 0.00 -0.02 0.00 0.01 0.02 -0.04 -0.09 0.04 7 1 -0.01 0.01 -0.04 0.07 -0.01 0.16 0.08 -0.08 0.00 8 1 -0.01 -0.01 -0.04 -0.07 -0.01 -0.16 0.08 0.08 0.00 9 1 0.11 0.00 -0.07 -0.02 0.00 -0.08 -0.38 0.09 0.26 10 1 0.00 0.02 0.00 -0.05 -0.03 -0.12 -0.02 -0.23 0.17 11 1 0.00 -0.02 0.00 0.05 -0.03 0.12 -0.02 0.23 0.17 12 1 0.11 0.00 -0.07 0.02 0.00 0.08 -0.38 -0.09 0.26 13 1 -0.01 -0.05 0.01 0.08 -0.06 -0.24 -0.02 -0.03 -0.02 14 1 -0.01 0.05 0.01 -0.08 -0.06 0.24 -0.02 0.03 -0.02 15 6 0.15 0.00 0.11 0.00 0.16 0.00 -0.04 0.00 0.11 16 6 -0.05 -0.05 0.02 0.08 0.00 0.01 0.05 0.04 -0.06 17 6 -0.05 0.05 0.02 -0.08 0.00 -0.01 0.05 -0.04 -0.06 18 1 -0.58 0.00 0.17 0.00 -0.18 0.00 -0.28 0.00 0.12 19 1 -0.06 0.00 0.00 0.36 0.09 -0.03 0.12 0.23 -0.14 20 1 -0.06 0.00 0.00 -0.36 0.09 0.03 0.12 -0.23 -0.14 21 1 0.31 0.00 -0.66 0.00 0.61 0.00 0.02 0.00 -0.10 22 8 -0.02 -0.01 -0.04 -0.02 -0.08 0.00 -0.03 0.07 0.00 23 8 -0.02 0.01 -0.04 0.02 -0.08 0.00 -0.03 -0.07 0.00 25 26 27 A A A Frequencies -- 1048.9413 1056.3658 1075.1431 Red. masses -- 2.2642 1.2774 2.3523 Frc consts -- 1.4678 0.8399 1.6021 IR Inten -- 5.2361 0.0100 19.9293 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 -0.10 -0.01 0.04 0.02 0.00 0.01 -0.04 0.01 0.00 3 6 0.08 -0.05 0.01 -0.01 0.01 -0.02 0.06 -0.01 0.03 4 6 0.02 -0.02 -0.02 0.01 0.00 0.02 -0.05 0.01 -0.02 5 6 0.02 0.02 -0.02 -0.01 0.00 -0.02 0.05 0.01 0.02 6 6 0.08 0.05 0.01 0.01 0.01 0.02 -0.06 -0.01 -0.03 7 1 0.04 0.18 0.03 -0.03 -0.05 0.05 0.12 0.19 -0.11 8 1 0.04 -0.18 0.03 0.03 -0.05 -0.05 -0.12 0.19 0.11 9 1 0.02 -0.05 -0.06 -0.07 0.00 -0.09 0.38 -0.02 0.17 10 1 0.04 0.32 -0.26 -0.02 -0.06 0.01 0.05 0.16 0.01 11 1 0.04 -0.32 -0.26 0.02 -0.06 -0.01 -0.05 0.16 -0.01 12 1 0.02 0.05 -0.06 0.07 0.00 0.09 -0.38 -0.02 -0.17 13 1 0.03 0.29 0.15 0.02 0.00 -0.05 -0.05 -0.06 0.08 14 1 0.03 -0.29 0.15 -0.02 0.00 0.05 0.05 -0.06 -0.08 15 6 -0.10 0.00 0.14 0.00 0.01 0.00 0.00 0.19 0.00 16 6 0.02 0.09 -0.05 0.06 0.01 -0.04 -0.09 -0.03 0.08 17 6 0.02 -0.09 -0.05 -0.06 0.01 0.04 0.09 -0.03 -0.08 18 1 -0.23 0.00 0.12 0.00 0.78 0.00 0.00 0.31 0.00 19 1 0.25 0.16 -0.09 0.13 0.16 -0.09 0.17 0.00 0.03 20 1 0.25 -0.16 -0.09 -0.13 0.16 0.09 -0.17 0.00 -0.03 21 1 -0.04 0.00 -0.01 0.00 -0.46 0.00 0.00 -0.42 0.00 22 8 0.01 0.09 -0.03 0.06 -0.03 0.00 -0.07 -0.07 0.07 23 8 0.01 -0.09 -0.03 -0.06 -0.03 0.00 0.07 -0.07 -0.07 28 29 30 A A A Frequencies -- 1085.2737 1089.9612 1093.2418 Red. masses -- 1.5608 1.2789 1.5863 Frc consts -- 1.0831 0.8952 1.1170 IR Inten -- 6.2804 1.9584 10.3441 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 0.00 0.01 0.01 -0.02 -0.02 0.02 0.02 -0.03 -0.01 3 6 0.02 0.02 -0.04 -0.01 -0.03 -0.03 -0.05 0.01 0.03 4 6 0.01 -0.11 0.03 -0.01 -0.01 0.01 0.06 0.01 -0.02 5 6 0.01 0.11 0.03 -0.01 0.01 0.01 -0.06 0.01 0.02 6 6 0.02 -0.02 -0.04 -0.01 0.03 -0.03 0.05 0.01 -0.03 7 1 0.09 0.15 -0.09 -0.06 -0.03 0.00 -0.13 -0.20 0.07 8 1 0.09 -0.15 -0.09 -0.06 0.03 0.00 0.13 -0.20 -0.07 9 1 0.01 0.01 0.30 0.47 -0.03 0.05 -0.50 0.03 0.19 10 1 0.01 0.05 -0.07 -0.02 -0.18 0.13 -0.04 -0.12 -0.07 11 1 0.01 -0.05 -0.07 -0.02 0.18 0.13 0.04 -0.12 0.07 12 1 0.01 -0.01 0.30 0.47 0.03 0.05 0.50 0.03 -0.19 13 1 -0.01 0.18 0.11 0.01 -0.25 -0.19 0.06 0.20 0.00 14 1 -0.01 -0.18 0.11 0.01 0.25 -0.19 -0.06 0.20 0.00 15 6 0.04 0.00 -0.05 -0.08 0.00 0.05 0.00 0.07 0.00 16 6 -0.07 0.00 0.01 0.03 -0.05 0.00 -0.08 0.00 0.05 17 6 -0.07 0.00 0.01 0.03 0.05 0.00 0.08 0.00 -0.05 18 1 0.11 0.00 -0.05 -0.04 0.00 0.04 0.00 -0.02 0.00 19 1 -0.27 0.43 -0.18 0.04 0.27 -0.14 -0.11 0.20 -0.05 20 1 -0.27 -0.43 -0.18 0.04 -0.27 -0.14 0.11 0.20 0.05 21 1 0.02 0.00 -0.02 -0.08 0.00 0.11 0.00 -0.16 0.00 22 8 0.02 -0.05 0.00 0.02 0.02 -0.01 -0.04 -0.02 0.03 23 8 0.02 0.05 0.00 0.02 -0.02 -0.01 0.04 -0.02 -0.03 31 32 33 A A A Frequencies -- 1116.7858 1130.2528 1136.2884 Red. masses -- 1.5765 1.3624 1.1387 Frc consts -- 1.1585 1.0254 0.8663 IR Inten -- 0.9372 25.9556 0.1272 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 0.02 -0.01 -0.02 -0.04 0.00 0.02 0.00 -0.01 0.00 3 6 0.00 0.01 0.09 0.03 -0.03 -0.05 -0.01 0.01 -0.01 4 6 -0.01 0.02 -0.07 -0.02 -0.05 0.02 -0.07 0.00 0.00 5 6 0.01 0.02 0.07 -0.02 0.05 0.02 0.07 0.00 0.00 6 6 0.00 0.01 -0.09 0.03 0.03 -0.05 0.01 0.01 0.01 7 1 -0.12 -0.16 0.03 0.26 0.46 -0.15 -0.04 -0.07 0.02 8 1 0.12 -0.16 -0.03 0.26 -0.46 -0.15 0.04 -0.07 -0.02 9 1 0.01 0.01 0.55 -0.13 -0.02 0.05 -0.24 0.01 -0.06 10 1 0.04 0.21 -0.10 -0.01 -0.11 0.09 0.05 0.41 -0.14 11 1 -0.04 0.21 0.10 -0.01 0.11 0.09 -0.05 0.41 0.14 12 1 -0.01 0.01 -0.55 -0.13 0.02 0.05 0.24 0.01 0.06 13 1 0.00 0.05 0.08 0.03 -0.22 -0.22 -0.03 -0.44 -0.15 14 1 0.00 0.05 -0.08 0.03 0.22 -0.22 0.03 -0.44 0.15 15 6 0.00 -0.01 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 16 6 0.10 -0.01 -0.01 0.06 0.03 0.01 -0.01 0.00 0.01 17 6 -0.10 -0.01 0.01 0.06 -0.03 0.01 0.01 0.00 -0.01 18 1 0.00 0.13 0.00 -0.03 0.00 0.00 0.00 -0.03 0.00 19 1 0.10 -0.19 0.07 -0.04 -0.19 0.11 -0.04 0.14 -0.05 20 1 -0.10 -0.19 -0.07 -0.04 0.19 0.11 0.04 0.14 0.05 21 1 0.00 0.15 0.00 0.02 0.00 -0.02 0.00 -0.03 0.00 22 8 0.02 -0.01 -0.01 -0.03 0.01 0.01 0.00 0.00 0.00 23 8 -0.02 -0.01 0.01 -0.03 -0.01 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1145.3263 1161.6720 1194.8064 Red. masses -- 2.7282 2.0781 1.7125 Frc consts -- 2.1085 1.6523 1.4404 IR Inten -- 116.0795 63.9054 4.3747 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 -0.03 0.00 0.02 -0.02 -0.02 -0.01 0.01 0.00 -0.01 3 6 -0.02 -0.03 -0.07 0.04 -0.01 0.10 0.00 -0.03 0.07 4 6 0.02 -0.01 0.03 -0.01 0.01 -0.05 0.00 0.13 -0.05 5 6 0.02 0.01 0.03 -0.01 -0.01 -0.05 0.00 -0.13 -0.05 6 6 -0.02 0.03 -0.07 0.04 0.01 0.10 0.00 0.03 0.07 7 1 -0.27 -0.32 0.08 0.06 0.07 0.06 0.16 0.21 -0.05 8 1 -0.27 0.32 0.08 0.06 -0.07 0.06 0.16 -0.21 -0.05 9 1 0.02 -0.01 0.14 0.25 -0.03 -0.31 -0.04 -0.01 0.32 10 1 -0.01 0.29 -0.27 0.00 -0.35 0.27 0.00 0.23 -0.14 11 1 -0.01 -0.29 -0.27 0.00 0.35 0.27 0.00 -0.23 -0.14 12 1 0.02 0.01 0.14 0.25 0.03 -0.31 -0.04 0.01 0.32 13 1 0.03 -0.05 -0.03 -0.01 0.16 0.07 0.02 -0.25 -0.16 14 1 0.03 0.05 -0.03 -0.01 -0.16 0.07 0.02 0.25 -0.16 15 6 0.10 0.00 -0.06 0.11 0.00 -0.07 0.04 0.00 -0.03 16 6 0.19 0.00 -0.02 0.01 0.11 -0.05 -0.04 -0.02 -0.02 17 6 0.19 0.00 -0.02 0.01 -0.11 -0.05 -0.04 0.02 -0.02 18 1 -0.11 0.00 -0.01 -0.02 0.00 -0.03 0.02 0.00 -0.02 19 1 -0.19 0.14 -0.06 -0.02 0.21 -0.09 0.26 0.23 -0.12 20 1 -0.19 -0.14 -0.06 -0.02 -0.21 -0.09 0.26 -0.23 -0.12 21 1 0.05 0.00 -0.02 0.08 0.00 -0.08 0.02 0.00 -0.02 22 8 -0.13 0.00 0.06 -0.07 -0.03 0.05 -0.02 -0.04 0.03 23 8 -0.13 0.00 0.06 -0.07 0.03 0.05 -0.02 0.04 0.03 37 38 39 A A A Frequencies -- 1210.5291 1213.0517 1218.2892 Red. masses -- 2.1972 1.4886 1.6184 Frc consts -- 1.8970 1.2905 1.4153 IR Inten -- 0.1319 1.8951 9.7772 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 -0.01 0.02 -0.02 -0.04 0.00 0.01 0.02 -0.01 0.00 3 6 0.04 0.02 0.14 0.07 0.02 -0.03 -0.09 -0.01 -0.04 4 6 0.00 0.00 -0.08 -0.01 0.00 0.02 0.02 -0.05 0.02 5 6 0.00 0.00 0.08 0.01 0.00 -0.02 0.02 0.05 0.02 6 6 -0.04 0.02 -0.14 -0.07 0.02 0.03 -0.09 0.01 -0.04 7 1 -0.08 -0.09 0.00 0.05 0.04 -0.03 0.11 0.18 -0.12 8 1 0.08 -0.09 0.00 -0.05 0.04 0.03 0.11 -0.18 -0.12 9 1 0.13 0.01 -0.41 -0.08 0.02 0.24 0.01 -0.01 -0.24 10 1 0.03 -0.12 0.10 0.00 -0.05 0.06 -0.01 -0.02 -0.03 11 1 -0.03 -0.12 -0.10 0.00 -0.05 -0.06 -0.01 0.02 -0.03 12 1 -0.13 0.01 0.41 0.08 0.02 -0.24 0.01 0.01 -0.24 13 1 0.01 -0.01 0.02 -0.03 0.07 0.08 -0.03 0.22 0.19 14 1 -0.01 -0.01 -0.02 0.03 0.07 -0.08 -0.03 -0.22 0.19 15 6 0.00 0.01 0.00 0.00 -0.05 0.00 0.02 0.00 -0.02 16 6 0.10 -0.07 0.10 0.00 -0.07 0.02 0.03 -0.10 0.00 17 6 -0.10 -0.07 -0.10 0.00 -0.07 -0.02 0.03 0.10 0.00 18 1 0.00 -0.10 0.00 0.00 -0.32 0.00 -0.06 0.00 0.00 19 1 -0.25 0.37 -0.12 0.42 0.35 -0.17 0.50 0.06 -0.07 20 1 0.25 0.37 0.12 -0.42 0.35 0.17 0.50 -0.06 -0.07 21 1 0.00 0.03 0.00 0.00 -0.20 0.00 -0.02 0.00 0.08 22 8 0.00 0.01 0.01 0.03 0.05 -0.04 -0.03 -0.03 0.03 23 8 0.00 0.01 -0.01 -0.03 0.05 0.04 -0.03 0.03 0.03 40 41 42 A A A Frequencies -- 1230.7697 1241.2701 1262.7168 Red. masses -- 1.4892 1.7885 1.6021 Frc consts -- 1.3291 1.6236 1.5051 IR Inten -- 0.6206 3.0042 0.0044 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 -0.02 -0.02 -0.01 0.01 -0.01 -0.01 0.02 0.01 -0.02 3 6 0.12 -0.01 0.06 -0.07 -0.06 0.05 -0.08 -0.01 0.09 4 6 -0.02 0.00 -0.03 0.02 0.08 -0.05 0.02 -0.01 -0.05 5 6 0.02 0.00 0.03 0.02 -0.08 -0.05 -0.02 -0.01 0.05 6 6 -0.12 -0.01 -0.06 -0.07 0.06 0.05 0.08 -0.01 -0.09 7 1 0.12 0.18 -0.09 0.16 0.24 -0.07 -0.10 -0.12 0.04 8 1 -0.12 0.18 0.09 0.16 -0.24 -0.07 0.10 -0.12 -0.04 9 1 -0.47 0.00 -0.22 -0.07 -0.04 -0.04 0.12 -0.01 -0.26 10 1 0.03 -0.04 0.11 -0.01 -0.07 0.03 0.06 0.09 0.00 11 1 -0.03 -0.04 -0.11 -0.01 0.07 0.03 -0.06 0.09 0.00 12 1 0.47 0.00 0.22 -0.07 0.04 -0.04 -0.12 -0.01 0.26 13 1 -0.02 0.05 0.09 -0.03 0.21 0.20 0.10 0.01 -0.12 14 1 0.02 0.05 -0.09 -0.03 -0.21 0.20 -0.10 0.01 0.12 15 6 0.00 -0.01 0.00 -0.04 0.00 0.03 0.00 0.02 0.00 16 6 0.00 0.05 0.00 0.08 -0.08 0.01 -0.06 0.03 -0.02 17 6 0.00 0.05 0.00 0.08 0.08 0.01 0.06 0.03 0.02 18 1 0.00 0.15 0.00 -0.08 0.00 0.02 0.00 -0.32 0.00 19 1 0.20 -0.23 0.11 -0.51 0.08 -0.04 0.45 -0.12 0.04 20 1 -0.20 -0.23 -0.11 -0.51 -0.08 -0.04 -0.45 -0.12 -0.04 21 1 0.00 0.12 0.00 -0.05 0.00 0.10 0.00 -0.34 0.00 22 8 -0.01 -0.01 0.00 0.02 0.03 -0.02 0.03 0.01 -0.03 23 8 0.01 -0.01 0.00 0.02 -0.03 -0.02 -0.03 0.01 0.03 43 44 45 A A A Frequencies -- 1265.7066 1283.8583 1287.7309 Red. masses -- 1.9360 1.1923 1.1447 Frc consts -- 1.8273 1.1579 1.1184 IR Inten -- 3.3470 10.5023 2.1269 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 0.05 -0.01 -0.01 -0.05 0.04 0.02 0.00 0.00 0.00 3 6 -0.14 0.04 -0.03 0.01 -0.02 0.03 0.00 -0.01 0.01 4 6 0.02 0.02 0.00 0.00 0.01 0.05 0.00 -0.02 -0.02 5 6 0.02 -0.02 0.00 0.00 0.01 -0.05 0.00 0.02 -0.02 6 6 -0.14 -0.04 -0.03 -0.01 -0.02 -0.03 0.00 0.01 0.01 7 1 0.10 0.13 -0.10 -0.14 -0.23 0.07 0.00 0.01 0.00 8 1 0.10 -0.13 -0.10 0.14 -0.23 -0.07 0.00 -0.01 0.00 9 1 0.47 0.01 0.27 0.02 -0.02 -0.11 -0.04 0.00 -0.07 10 1 0.00 0.09 -0.08 -0.25 -0.09 -0.35 0.09 0.09 0.08 11 1 0.00 -0.09 -0.08 0.25 -0.09 0.35 0.09 -0.09 0.08 12 1 0.47 -0.01 0.27 -0.02 -0.02 0.11 -0.04 0.00 -0.07 13 1 -0.05 0.09 0.16 -0.29 -0.06 0.34 -0.10 -0.09 0.07 14 1 -0.05 -0.09 0.16 0.29 -0.06 -0.34 -0.10 0.09 0.07 15 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.07 0.00 0.05 16 6 0.01 0.13 0.01 -0.01 0.01 0.00 0.03 -0.02 -0.01 17 6 0.01 -0.13 0.01 0.01 0.01 0.00 0.03 0.02 -0.01 18 1 0.12 0.00 -0.01 0.00 0.03 0.00 0.67 0.00 -0.07 19 1 0.02 -0.21 0.13 0.08 -0.04 0.02 0.00 0.04 -0.03 20 1 0.02 0.21 0.13 -0.08 -0.04 -0.02 0.00 -0.04 -0.03 21 1 0.05 0.00 -0.15 0.00 0.03 0.00 0.14 0.00 -0.64 22 8 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 23 8 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 46 47 48 A A A Frequencies -- 1290.3807 1295.4405 1298.4880 Red. masses -- 1.4987 1.1756 1.5947 Frc consts -- 1.4702 1.1623 1.5842 IR Inten -- 4.2852 14.7244 11.3744 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 0.09 -0.06 -0.05 0.01 0.00 -0.01 0.02 -0.01 -0.01 3 6 -0.04 0.02 0.03 -0.01 0.01 0.03 -0.04 0.01 0.03 4 6 0.01 0.06 -0.02 0.01 -0.06 -0.04 0.01 0.02 -0.03 5 6 -0.01 0.06 0.02 0.01 0.06 -0.04 -0.01 0.02 0.03 6 6 0.04 0.02 -0.03 -0.01 -0.01 0.03 0.04 0.01 -0.03 7 1 0.19 0.34 -0.10 0.02 0.02 0.00 0.00 0.02 -0.01 8 1 -0.19 0.34 0.10 0.02 -0.02 0.00 0.00 0.02 0.01 9 1 -0.01 0.01 0.08 0.03 0.01 -0.11 0.10 0.01 -0.01 10 1 -0.21 -0.29 -0.13 0.27 0.33 0.18 -0.01 -0.05 0.01 11 1 0.21 -0.29 0.13 0.27 -0.33 0.18 0.01 -0.05 -0.01 12 1 0.01 0.01 -0.08 0.03 -0.01 -0.11 -0.10 0.01 0.01 13 1 -0.20 -0.33 0.04 -0.28 -0.31 0.17 0.01 -0.08 -0.06 14 1 0.20 -0.33 -0.04 -0.28 0.31 0.17 -0.01 -0.08 0.06 15 6 0.00 0.02 0.00 0.02 0.00 -0.02 0.00 -0.14 0.00 16 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.08 -0.04 0.03 17 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.08 -0.04 -0.03 18 1 0.00 -0.14 0.00 -0.24 0.00 0.02 0.00 0.58 0.00 19 1 0.02 0.01 0.00 -0.06 0.00 0.00 0.25 0.12 -0.06 20 1 -0.02 0.01 0.00 -0.06 0.00 0.00 -0.25 0.12 0.06 21 1 0.00 -0.14 0.00 -0.05 0.00 0.23 0.00 0.63 0.00 22 8 0.02 0.00 -0.01 0.01 0.00 0.00 -0.04 0.03 0.01 23 8 -0.02 0.00 0.01 0.01 0.00 0.00 0.04 0.03 -0.01 49 50 51 A A A Frequencies -- 1300.1869 1327.6278 1740.6385 Red. masses -- 1.4991 1.6354 8.4053 Frc consts -- 1.4931 1.6983 15.0045 IR Inten -- 25.0092 14.6149 0.0880 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 0.03 0.00 -0.02 -0.07 0.05 0.04 0.04 -0.58 -0.02 3 6 -0.05 0.03 0.11 0.03 -0.06 -0.03 0.00 0.04 0.00 4 6 0.00 -0.08 0.02 0.00 0.09 -0.08 0.00 -0.01 0.00 5 6 0.00 0.08 0.02 0.00 0.09 0.08 0.00 0.01 0.00 6 6 -0.05 -0.03 0.11 -0.03 -0.06 0.03 0.00 -0.04 0.00 7 1 0.08 0.06 -0.01 -0.13 -0.23 0.07 -0.26 0.15 0.13 8 1 0.08 -0.06 -0.01 0.13 -0.23 -0.07 -0.26 -0.15 0.13 9 1 0.07 0.02 -0.32 -0.02 -0.03 0.13 -0.21 -0.01 0.11 10 1 -0.14 0.12 -0.40 -0.02 -0.36 0.25 0.00 0.01 -0.01 11 1 -0.14 -0.12 -0.40 0.02 -0.36 -0.25 0.00 -0.01 -0.01 12 1 0.07 -0.02 -0.32 0.02 -0.03 -0.13 -0.21 0.01 0.11 13 1 0.18 -0.09 -0.32 0.00 -0.36 -0.23 0.00 -0.01 -0.01 14 1 0.18 0.09 -0.32 0.00 -0.36 0.23 0.00 0.01 -0.01 15 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 -0.01 -0.01 0.02 -0.02 0.00 0.01 0.00 17 6 0.00 0.00 -0.01 0.01 0.02 0.02 0.00 -0.01 0.00 18 1 0.03 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 19 1 -0.14 0.02 -0.02 0.00 -0.07 0.03 0.00 -0.01 0.00 20 1 -0.14 -0.02 -0.02 0.00 -0.07 -0.03 0.00 0.01 0.00 21 1 0.01 0.00 -0.03 0.00 -0.04 0.00 0.00 0.00 0.00 22 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2655.8257 2665.7244 2687.6961 Red. masses -- 1.0904 1.0812 1.0920 Frc consts -- 4.5315 4.5269 4.6478 IR Inten -- 20.0085 0.1391 85.1026 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 -0.06 0.00 0.00 -0.06 0.00 0.00 5 6 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.01 0.01 0.42 -0.19 -0.24 0.42 -0.20 -0.24 11 1 -0.01 -0.01 0.01 -0.42 -0.19 0.24 0.42 0.20 -0.24 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.35 0.18 -0.27 0.34 -0.18 0.27 14 1 0.00 0.00 0.00 0.35 0.18 0.27 0.34 0.18 0.27 15 6 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.00 0.84 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 20 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 21 1 0.51 0.00 0.11 0.00 0.00 0.00 0.07 0.00 0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2693.2204 2699.5220 2701.9344 Red. masses -- 1.0671 1.0561 1.0536 Frc consts -- 4.5605 4.5343 4.5317 IR Inten -- 17.4571 54.3294 36.7117 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 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 0.08 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 12 1 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 -0.08 0.00 13 1 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.01 -0.02 14 1 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.03 -0.01 -0.02 15 6 0.00 0.00 0.00 -0.03 0.00 0.01 -0.04 0.00 0.01 16 6 0.00 -0.02 -0.04 0.00 0.01 0.04 0.00 -0.01 -0.03 17 6 0.00 -0.02 0.04 0.00 -0.01 0.04 0.00 0.01 -0.03 18 1 0.00 0.00 0.00 -0.06 0.00 -0.34 -0.07 0.00 -0.40 19 1 0.01 0.28 0.64 -0.01 -0.22 -0.49 0.01 0.18 0.40 20 1 -0.01 0.28 -0.64 -0.01 0.22 -0.49 0.01 -0.18 0.40 21 1 0.00 0.00 0.00 0.51 0.00 0.14 0.64 0.00 0.18 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2717.1551 2718.5962 2745.7018 Red. masses -- 1.0676 1.0683 1.0518 Frc consts -- 4.6438 4.6518 4.6721 IR Inten -- 95.0478 2.9423 28.1397 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 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 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 0.01 0.00 0.00 0.01 0.00 0.03 0.03 5 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.03 -0.03 6 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.00 -0.01 7 1 0.03 -0.02 -0.01 -0.05 0.04 0.02 0.00 0.00 0.00 8 1 -0.03 -0.02 0.01 -0.05 -0.04 0.02 0.00 0.00 0.00 9 1 0.02 0.70 -0.01 0.02 0.69 -0.01 0.00 -0.05 0.00 10 1 0.03 -0.01 -0.01 0.04 -0.02 -0.02 0.40 -0.16 -0.20 11 1 -0.03 -0.01 0.01 0.04 0.02 -0.02 -0.40 -0.16 0.20 12 1 -0.02 0.70 0.01 0.02 -0.69 -0.01 0.00 -0.05 0.00 13 1 0.03 -0.01 0.02 -0.04 0.02 -0.03 0.40 -0.18 0.28 14 1 -0.03 -0.01 -0.02 -0.04 -0.02 -0.03 -0.40 -0.18 -0.28 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 19 1 0.00 0.02 0.05 0.00 -0.04 -0.09 0.00 0.00 0.00 20 1 0.00 0.02 -0.05 0.00 0.04 -0.09 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2746.0878 2764.8414 2777.4964 Red. masses -- 1.0451 1.0716 1.0845 Frc consts -- 4.6432 4.8266 4.9293 IR Inten -- 41.9296 96.0773 89.2497 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 0.00 0.00 0.04 0.04 -0.02 -0.04 -0.04 0.02 3 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 7 1 -0.03 0.02 0.01 0.51 -0.42 -0.25 0.50 -0.42 -0.25 8 1 -0.03 -0.02 0.01 -0.51 -0.42 0.25 0.50 0.42 -0.25 9 1 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 10 1 -0.39 0.16 0.19 0.00 0.00 0.00 -0.02 0.01 0.01 11 1 -0.39 -0.16 0.20 0.00 0.00 0.00 -0.02 -0.01 0.01 12 1 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 13 1 0.41 -0.18 0.28 0.00 0.00 0.00 0.02 -0.01 0.01 14 1 0.40 0.18 0.28 0.00 0.00 0.00 0.02 0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 904.721071523.173751667.71556 X 0.99996 0.00000 -0.00872 Y 0.00000 1.00000 0.00000 Z 0.00872 0.00000 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 0.05686 0.05194 Rotational constants (GHZ): 1.99480 1.18486 1.08216 Zero-point vibrational energy 484662.5 (Joules/Mol) 115.83711 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 149.59 224.55 325.77 331.91 478.69 (Kelvin) 502.75 534.89 657.78 768.98 820.79 895.26 994.28 1077.43 1141.93 1189.72 1287.71 1305.28 1329.78 1374.77 1388.78 1394.40 1427.24 1431.12 1490.17 1509.19 1519.87 1546.89 1561.46 1568.21 1572.93 1606.80 1626.18 1634.86 1647.87 1671.38 1719.06 1741.68 1745.31 1752.84 1770.80 1785.91 1816.77 1821.07 1847.18 1852.76 1856.57 1863.85 1868.23 1870.68 1910.16 2504.39 3821.14 3835.38 3866.99 3874.94 3884.01 3887.48 3909.38 3911.45 3950.45 3951.00 3977.99 3996.19 Zero-point correction= 0.184598 (Hartree/Particle) Thermal correction to Energy= 0.192916 Thermal correction to Enthalpy= 0.193860 Thermal correction to Gibbs Free Energy= 0.151646 Sum of electronic and zero-point Energies= 0.070927 Sum of electronic and thermal Energies= 0.079245 Sum of electronic and thermal Enthalpies= 0.080189 Sum of electronic and thermal Free Energies= 0.037974 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.057 35.040 88.848 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.220 Vibrational 119.279 29.078 18.660 Vibration 1 0.605 1.946 3.378 Vibration 2 0.620 1.896 2.597 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 1.072 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 0.176940D-69 -69.752175 -160.610318 Total V=0 0.143521D+16 15.156915 34.900087 Vib (Bot) 0.442289D-83 -83.354294 -191.930354 Vib (Bot) 1 0.197231D+01 0.294975 0.679205 Vib (Bot) 2 0.129689D+01 0.112903 0.259969 Vib (Bot) 3 0.871214D+00 -0.059875 -0.137868 Vib (Bot) 4 0.853532D+00 -0.068780 -0.158372 Vib (Bot) 5 0.560662D+00 -0.251299 -0.578637 Vib (Bot) 6 0.528196D+00 -0.277205 -0.638289 Vib (Bot) 7 0.489118D+00 -0.310587 -0.715152 Vib (Bot) 8 0.372907D+00 -0.428400 -0.986426 Vib (Bot) 9 0.297982D+00 -0.525810 -1.210721 Vib (Bot) 10 0.269657D+00 -0.569189 -1.310606 Vib (V=0) 0.358754D+02 1.554796 3.580050 Vib (V=0) 1 0.253470D+01 0.403927 0.930075 Vib (V=0) 2 0.188994D+01 0.276447 0.636543 Vib (V=0) 3 0.150450D+01 0.177391 0.408458 Vib (V=0) 4 0.148920D+01 0.172953 0.398239 Vib (V=0) 5 0.125123D+01 0.097336 0.224125 Vib (V=0) 6 0.122732D+01 0.088957 0.204831 Vib (V=0) 7 0.119945D+01 0.078984 0.181867 Vib (V=0) 8 0.112375D+01 0.050668 0.116668 Vib (V=0) 9 0.108206D+01 0.034251 0.078866 Vib (V=0) 10 0.106808D+01 0.028604 0.065862 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.542675D+06 5.734539 13.204265 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001685 0.000001509 0.000009361 2 6 0.000003233 -0.000001184 0.000010817 3 6 0.000010174 -0.000008260 0.000025521 4 6 -0.000003905 0.000017782 -0.000034133 5 6 -0.000004258 -0.000017497 -0.000035095 6 6 0.000009236 0.000009267 0.000024791 7 1 -0.000000083 0.000008855 -0.000001267 8 1 -0.000000480 -0.000008866 -0.000001386 9 1 -0.000006660 -0.000003210 -0.000008764 10 1 0.000005842 -0.000002362 0.000005660 11 1 0.000005687 0.000002323 0.000006224 12 1 -0.000007273 0.000003396 -0.000009283 13 1 0.000000934 -0.000001547 0.000005183 14 1 0.000001066 0.000001528 0.000004938 15 6 -0.000016661 0.000000370 0.000012383 16 6 -0.000008400 0.000024577 -0.000003323 17 6 -0.000007478 -0.000026261 -0.000005728 18 1 0.000001891 0.000000066 -0.000003078 19 1 0.000005017 -0.000005945 -0.000002495 20 1 0.000004279 0.000005390 -0.000002787 21 1 0.000004212 -0.000000299 -0.000000718 22 8 0.000000329 0.000007411 0.000002414 23 8 0.000001613 -0.000007043 0.000000765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035095 RMS 0.000010560 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025793 RMS 0.000004676 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 0.00343 0.00345 0.01023 0.01400 Eigenvalues --- 0.01802 0.02106 0.02270 0.02288 0.03035 Eigenvalues --- 0.03079 0.03178 0.03335 0.03682 0.03890 Eigenvalues --- 0.04049 0.04117 0.04838 0.05031 0.05661 Eigenvalues --- 0.05791 0.06187 0.06267 0.06546 0.06943 Eigenvalues --- 0.07118 0.07348 0.07768 0.07933 0.08605 Eigenvalues --- 0.09081 0.09305 0.09597 0.09654 0.10125 Eigenvalues --- 0.14224 0.16039 0.18331 0.22464 0.23194 Eigenvalues --- 0.23598 0.24379 0.25006 0.25119 0.25240 Eigenvalues --- 0.25360 0.25401 0.25568 0.25906 0.26703 Eigenvalues --- 0.27436 0.28125 0.29567 0.29836 0.30203 Eigenvalues --- 0.30685 0.31715 0.33277 0.33299 0.34923 Eigenvalues --- 0.41818 0.46289 0.64355 Angle between quadratic step and forces= 49.41 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53610 -0.00001 0.00000 -0.00001 -0.00001 2.53609 R2 2.86814 0.00000 0.00000 -0.00001 -0.00001 2.86813 R3 2.03746 0.00000 0.00000 -0.00002 -0.00002 2.03745 R4 2.86814 0.00000 0.00000 -0.00001 -0.00001 2.86813 R5 2.03746 -0.00001 0.00000 -0.00002 -0.00002 2.03745 R6 2.93053 -0.00003 0.00000 -0.00011 -0.00011 2.93041 R7 2.09219 0.00000 0.00000 -0.00001 -0.00001 2.09218 R8 2.93613 0.00001 0.00000 0.00006 0.00006 2.93619 R9 2.91796 0.00001 0.00000 0.00007 0.00007 2.91803 R10 2.08776 0.00000 0.00000 -0.00001 -0.00001 2.08775 R11 2.08548 0.00000 0.00000 0.00003 0.00003 2.08550 R12 2.93053 -0.00003 0.00000 -0.00011 -0.00011 2.93041 R13 2.08776 0.00000 0.00000 -0.00001 -0.00001 2.08775 R14 2.08548 0.00000 0.00000 0.00003 0.00003 2.08550 R15 2.09219 0.00000 0.00000 -0.00001 -0.00001 2.09218 R16 2.93613 0.00001 0.00000 0.00006 0.00006 2.93619 R17 2.07699 0.00000 0.00000 -0.00002 -0.00002 2.07698 R18 2.07761 0.00000 0.00000 -0.00002 -0.00002 2.07759 R19 2.71850 0.00001 0.00000 0.00003 0.00003 2.71853 R20 2.71850 0.00001 0.00000 0.00003 0.00003 2.71853 R21 2.94339 -0.00002 0.00000 -0.00012 -0.00012 2.94328 R22 2.09153 0.00000 0.00000 0.00002 0.00002 2.09154 R23 2.72840 0.00001 0.00000 0.00001 0.00001 2.72841 R24 2.09153 0.00000 0.00000 0.00002 0.00002 2.09154 R25 2.72839 0.00001 0.00000 0.00002 0.00002 2.72841 A1 1.99982 0.00000 0.00000 0.00000 0.00000 1.99982 A2 2.20329 -0.00001 0.00000 -0.00007 -0.00007 2.20322 A3 2.07996 0.00001 0.00000 0.00008 0.00008 2.08004 A4 1.99982 0.00000 0.00000 -0.00001 -0.00001 1.99982 A5 2.20329 -0.00001 0.00000 -0.00007 -0.00007 2.20322 A6 2.07996 0.00001 0.00000 0.00008 0.00008 2.08004 A7 1.87394 -0.00001 0.00000 -0.00006 -0.00006 1.87389 A8 1.97471 0.00000 0.00000 0.00002 0.00002 1.97472 A9 1.84536 0.00000 0.00000 0.00005 0.00005 1.84541 A10 1.93116 0.00000 0.00000 0.00011 0.00011 1.93128 A11 1.90741 0.00000 0.00000 0.00001 0.00001 1.90742 A12 1.92805 -0.00001 0.00000 -0.00014 -0.00014 1.92791 A13 1.91982 0.00000 0.00000 -0.00001 -0.00001 1.91981 A14 1.90682 0.00001 0.00000 0.00011 0.00011 1.90694 A15 1.91156 0.00000 0.00000 0.00004 0.00004 1.91160 A16 1.93621 0.00000 0.00000 -0.00003 -0.00003 1.93618 A17 1.92928 0.00000 0.00000 -0.00003 -0.00003 1.92925 A18 1.85910 0.00000 0.00000 -0.00008 -0.00008 1.85901 A19 1.91981 0.00000 0.00000 -0.00001 -0.00001 1.91981 A20 1.93621 0.00000 0.00000 -0.00003 -0.00003 1.93618 A21 1.92928 0.00000 0.00000 -0.00003 -0.00003 1.92925 A22 1.90682 0.00001 0.00000 0.00012 0.00012 1.90694 A23 1.91156 0.00000 0.00000 0.00004 0.00004 1.91160 A24 1.85910 0.00000 0.00000 -0.00009 -0.00009 1.85901 A25 1.87394 -0.00001 0.00000 -0.00005 -0.00005 1.87389 A26 1.97470 0.00000 0.00000 0.00002 0.00002 1.97472 A27 1.84537 0.00001 0.00000 0.00005 0.00005 1.84541 A28 1.93116 0.00000 0.00000 0.00012 0.00012 1.93128 A29 1.90740 0.00000 0.00000 0.00002 0.00002 1.90742 A30 1.92806 -0.00001 0.00000 -0.00015 -0.00015 1.92791 A31 2.01653 0.00000 0.00000 0.00005 0.00005 2.01658 A32 1.91197 0.00000 0.00000 -0.00002 -0.00002 1.91196 A33 1.91197 0.00000 0.00000 -0.00001 -0.00001 1.91196 A34 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A35 1.87354 0.00000 0.00000 -0.00001 -0.00001 1.87353 A36 1.87060 -0.00001 0.00000 -0.00002 -0.00002 1.87058 A37 1.91452 0.00000 0.00000 0.00000 0.00000 1.91452 A38 1.95107 0.00000 0.00000 -0.00008 -0.00008 1.95099 A39 1.95090 0.00000 0.00000 -0.00004 -0.00004 1.95086 A40 1.99166 0.00000 0.00000 0.00008 0.00008 1.99173 A41 1.83637 0.00000 0.00000 0.00002 0.00002 1.83639 A42 1.81450 0.00000 0.00000 0.00002 0.00002 1.81452 A43 1.91452 0.00000 0.00000 0.00001 0.00001 1.91452 A44 1.95106 0.00000 0.00000 -0.00007 -0.00007 1.95099 A45 1.95091 0.00000 0.00000 -0.00006 -0.00006 1.95086 A46 1.99166 0.00000 0.00000 0.00008 0.00008 1.99173 A47 1.83637 0.00000 0.00000 0.00002 0.00002 1.83639 A48 1.81450 0.00000 0.00000 0.00002 0.00002 1.81452 A49 1.91066 0.00000 0.00000 -0.00001 -0.00001 1.91066 A50 1.91066 0.00000 0.00000 -0.00001 -0.00001 1.91066 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 3.12514 0.00000 0.00000 0.00003 0.00003 3.12518 D3 -3.12515 0.00000 0.00000 -0.00003 -0.00003 -3.12518 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 -1.00380 0.00000 0.00000 -0.00005 -0.00005 -1.00385 D6 -3.13967 -0.00001 0.00000 -0.00017 -0.00017 -3.13984 D7 1.03112 0.00000 0.00000 -0.00003 -0.00003 1.03109 D8 2.12261 0.00000 0.00000 -0.00003 -0.00003 2.12258 D9 -0.01326 0.00000 0.00000 -0.00015 -0.00015 -0.01341 D10 -2.12566 0.00000 0.00000 -0.00001 -0.00001 -2.12567 D11 1.00379 0.00000 0.00000 0.00006 0.00006 1.00385 D12 3.13966 0.00001 0.00000 0.00018 0.00018 3.13984 D13 -1.03113 0.00000 0.00000 0.00005 0.00005 -1.03109 D14 -2.12260 0.00000 0.00000 0.00003 0.00003 -2.12258 D15 0.01327 0.00000 0.00000 0.00014 0.00014 0.01341 D16 2.12566 0.00000 0.00000 0.00001 0.00001 2.12567 D17 -0.95494 0.00000 0.00000 -0.00005 -0.00005 -0.95500 D18 -3.08421 0.00000 0.00000 -0.00009 -0.00009 -3.08430 D19 1.16879 0.00000 0.00000 -0.00007 -0.00007 1.16872 D20 -3.11762 0.00000 0.00000 -0.00011 -0.00011 -3.11773 D21 1.03629 0.00000 0.00000 -0.00014 -0.00014 1.03615 D22 -0.99388 0.00000 0.00000 -0.00013 -0.00013 -0.99401 D23 1.03878 0.00000 0.00000 -0.00002 -0.00002 1.03876 D24 -1.09049 0.00000 0.00000 -0.00005 -0.00005 -1.09055 D25 -3.12067 0.00000 0.00000 -0.00004 -0.00004 -3.12071 D26 0.97660 0.00000 0.00000 -0.00003 -0.00003 0.97657 D27 -1.25073 0.00000 0.00000 -0.00009 -0.00009 -1.25082 D28 3.00657 0.00000 0.00000 -0.00003 -0.00003 3.00653 D29 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D30 3.02032 0.00000 0.00000 -0.00005 -0.00005 3.02026 D31 0.99443 0.00000 0.00000 0.00000 0.00000 0.99443 D32 3.11899 0.00000 0.00000 -0.00006 -0.00006 3.11893 D33 0.89166 0.00000 0.00000 -0.00011 -0.00011 0.89154 D34 -1.13423 0.00000 0.00000 -0.00006 -0.00006 -1.13429 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.11172 0.00000 0.00000 -0.00012 -0.00012 -2.11184 D37 2.11314 0.00000 0.00000 0.00003 0.00003 2.11317 D38 2.11172 0.00000 0.00000 0.00012 0.00012 2.11184 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.05832 0.00000 0.00000 0.00015 0.00015 -2.05817 D41 -2.11315 0.00000 0.00000 -0.00002 -0.00002 -2.11317 D42 2.05832 0.00000 0.00000 -0.00014 -0.00014 2.05817 D43 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D44 0.95495 0.00000 0.00000 0.00004 0.00004 0.95500 D45 3.11763 0.00000 0.00000 0.00011 0.00011 3.11773 D46 -1.03877 0.00000 0.00000 0.00001 0.00001 -1.03876 D47 3.08422 0.00000 0.00000 0.00008 0.00008 3.08430 D48 -1.03629 0.00000 0.00000 0.00014 0.00014 -1.03615 D49 1.09050 0.00000 0.00000 0.00004 0.00004 1.09055 D50 -1.16878 0.00000 0.00000 0.00006 0.00006 -1.16872 D51 0.99389 0.00000 0.00000 0.00012 0.00012 0.99401 D52 3.12068 0.00000 0.00000 0.00003 0.00003 3.12071 D53 -0.97659 0.00000 0.00000 0.00002 0.00002 -0.97657 D54 1.25075 0.00000 0.00000 0.00007 0.00007 1.25082 D55 -3.00655 0.00000 0.00000 0.00001 0.00001 -3.00653 D56 1.03554 0.00000 0.00000 -0.00001 -0.00001 1.03553 D57 -3.02030 0.00000 0.00000 0.00004 0.00004 -3.02026 D58 -0.99442 0.00000 0.00000 -0.00002 -0.00002 -0.99443 D59 -3.11899 0.00000 0.00000 0.00005 0.00005 -3.11893 D60 -0.89164 0.00000 0.00000 0.00010 0.00010 -0.89154 D61 1.13424 0.00000 0.00000 0.00005 0.00005 1.13429 D62 1.75036 0.00000 0.00000 0.00001 0.00001 1.75037 D63 -2.33075 0.00000 0.00000 0.00007 0.00007 -2.33068 D64 -0.32268 0.00000 0.00000 0.00005 0.00005 -0.32263 D65 -1.75038 0.00000 0.00000 0.00001 0.00001 -1.75037 D66 2.33073 0.00000 0.00000 -0.00004 -0.00004 2.33068 D67 0.32266 0.00000 0.00000 -0.00003 -0.00003 0.32263 D68 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D69 2.20448 0.00000 0.00000 -0.00002 -0.00002 2.20446 D70 -2.10106 0.00000 0.00000 0.00006 0.00006 -2.10100 D71 -2.20451 0.00000 0.00000 0.00005 0.00005 -2.20446 D72 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D73 1.97762 0.00000 0.00000 0.00010 0.00010 1.97773 D74 2.10103 0.00000 0.00000 -0.00003 -0.00003 2.10100 D75 -1.97767 0.00000 0.00000 -0.00005 -0.00005 -1.97773 D76 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D77 1.88057 0.00000 0.00000 0.00000 0.00000 1.88057 D78 -0.19630 0.00000 0.00000 0.00000 0.00000 -0.19630 D79 -2.29522 0.00000 0.00000 -0.00011 -0.00011 -2.29532 D80 -1.88054 0.00000 0.00000 -0.00003 -0.00003 -1.88057 D81 0.19634 0.00000 0.00000 -0.00004 -0.00004 0.19630 D82 2.29526 0.00000 0.00000 0.00007 0.00007 2.29532 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000284 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-1.553590D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.342 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5178 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5178 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0782 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5508 -DE/DX = 0.0 ! ! R7 R(3,9) 1.1071 -DE/DX = 0.0 ! ! R8 R(3,17) 1.5537 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5441 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1048 -DE/DX = 0.0 ! ! R11 R(4,14) 1.1036 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5508 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1048 -DE/DX = 0.0 ! ! R14 R(5,13) 1.1036 -DE/DX = 0.0 ! ! R15 R(6,12) 1.1071 -DE/DX = 0.0 ! ! R16 R(6,16) 1.5537 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0991 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0994 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4386 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4386 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5576 -DE/DX = 0.0 ! ! R22 R(16,19) 1.1068 -DE/DX = 0.0 ! ! R23 R(16,23) 1.4438 -DE/DX = 0.0 ! ! R24 R(17,20) 1.1068 -DE/DX = 0.0 ! ! R25 R(17,22) 1.4438 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.5813 -DE/DX = 0.0 ! ! A2 A(2,1,7) 126.2393 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.1729 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.5814 -DE/DX = 0.0 ! ! A5 A(1,2,8) 126.2392 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.1729 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.369 -DE/DX = 0.0 ! ! A8 A(2,3,9) 113.1423 -DE/DX = 0.0 ! ! A9 A(2,3,17) 105.7315 -DE/DX = 0.0 ! ! A10 A(4,3,9) 110.6474 -DE/DX = 0.0 ! ! A11 A(4,3,17) 109.2863 -DE/DX = 0.0 ! ! A12 A(9,3,17) 110.4692 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.9974 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.2529 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.5245 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.9365 -DE/DX = 0.0 ! ! A17 A(5,4,14) 110.5397 -DE/DX = 0.0 ! ! A18 A(10,4,14) 106.5184 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.9973 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.9365 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.5398 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.2527 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.5245 -DE/DX = 0.0 ! ! A24 A(11,5,13) 106.5187 -DE/DX = 0.0 ! ! A25 A(1,6,5) 107.3688 -DE/DX = 0.0 ! ! A26 A(1,6,12) 113.1423 -DE/DX = 0.0 ! ! A27 A(1,6,16) 105.7318 -DE/DX = 0.0 ! ! A28 A(5,6,12) 110.6472 -DE/DX = 0.0 ! ! A29 A(5,6,16) 109.2861 -DE/DX = 0.0 ! ! A30 A(12,6,16) 110.4696 -DE/DX = 0.0 ! ! A31 A(18,15,21) 115.5385 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.548 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.5478 -DE/DX = 0.0 ! ! A34 A(21,15,22) 107.3452 -DE/DX = 0.0 ! ! A35 A(21,15,23) 107.3457 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.1777 -DE/DX = 0.0 ! ! A37 A(6,16,17) 109.6939 -DE/DX = 0.0 ! ! A38 A(6,16,19) 111.7881 -DE/DX = 0.0 ! ! A39 A(6,16,23) 111.7783 -DE/DX = 0.0 ! ! A40 A(17,16,19) 114.1134 -DE/DX = 0.0 ! ! A41 A(17,16,23) 105.2161 -DE/DX = 0.0 ! ! A42 A(19,16,23) 103.9632 -DE/DX = 0.0 ! ! A43 A(3,17,16) 109.6937 -DE/DX = 0.0 ! ! A44 A(3,17,20) 111.7874 -DE/DX = 0.0 ! ! A45 A(3,17,22) 111.779 -DE/DX = 0.0 ! ! A46 A(16,17,20) 114.1137 -DE/DX = 0.0 ! ! A47 A(16,17,22) 105.2161 -DE/DX = 0.0 ! ! A48 A(20,17,22) 103.9632 -DE/DX = 0.0 ! ! A49 A(15,22,17) 109.4729 -DE/DX = 0.0 ! ! A50 A(15,23,16) 109.4729 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0004 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.0576 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.0576 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -57.5135 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.8898 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) 59.0787 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 121.6163 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -0.76 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) -121.7914 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 57.5129 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 179.8895 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) -59.0797 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -121.6163 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 0.7604 -DE/DX = 0.0 ! ! D16 D(8,2,3,17) 121.7912 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -54.7142 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) -176.7124 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) 66.967 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -178.6265 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) 59.3752 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) -56.9454 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) 59.5175 -DE/DX = 0.0 ! ! D24 D(17,3,4,10) -62.4808 -DE/DX = 0.0 ! ! D25 D(17,3,4,14) -178.8014 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) 55.9553 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) -71.6617 -DE/DX = 0.0 ! ! D28 D(2,3,17,22) 172.2637 -DE/DX = 0.0 ! ! D29 D(4,3,17,16) -59.3315 -DE/DX = 0.0 ! ! D30 D(4,3,17,20) 173.0515 -DE/DX = 0.0 ! ! D31 D(4,3,17,22) 56.9769 -DE/DX = 0.0 ! ! D32 D(9,3,17,16) 178.7052 -DE/DX = 0.0 ! ! D33 D(9,3,17,20) 51.0881 -DE/DX = 0.0 ! ! D34 D(9,3,17,22) -64.9864 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0003 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) -120.9928 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) 121.0738 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) 120.9927 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0001 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) -117.9332 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) -121.0745 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) 117.9329 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) -0.0004 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 54.7148 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 178.6268 -DE/DX = 0.0 ! ! D46 D(4,5,6,16) -59.5169 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) 176.7128 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) -59.3751 -DE/DX = 0.0 ! ! D49 D(11,5,6,16) 62.4811 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) -66.9663 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) 56.9457 -DE/DX = 0.0 ! ! D52 D(13,5,6,16) 178.8019 -DE/DX = 0.0 ! ! D53 D(1,6,16,17) -55.9545 -DE/DX = 0.0 ! ! D54 D(1,6,16,19) 71.6629 -DE/DX = 0.0 ! ! D55 D(1,6,16,23) -172.2625 -DE/DX = 0.0 ! ! D56 D(5,6,16,17) 59.3321 -DE/DX = 0.0 ! ! D57 D(5,6,16,19) -173.0505 -DE/DX = 0.0 ! ! D58 D(5,6,16,23) -56.976 -DE/DX = 0.0 ! ! D59 D(12,6,16,17) -178.7047 -DE/DX = 0.0 ! ! D60 D(12,6,16,19) -51.0873 -DE/DX = 0.0 ! ! D61 D(12,6,16,23) 64.9873 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 100.2885 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -133.5419 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -18.488 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -100.2895 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 133.5407 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 18.4871 -DE/DX = 0.0 ! ! D68 D(6,16,17,3) -0.0005 -DE/DX = 0.0 ! ! D69 D(6,16,17,20) 126.3074 -DE/DX = 0.0 ! ! D70 D(6,16,17,22) -120.3816 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) -126.3093 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) -0.0014 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 113.3095 -DE/DX = 0.0 ! ! D74 D(23,16,17,3) 120.3799 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -113.3122 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) -0.0013 -DE/DX = 0.0 ! ! D77 D(6,16,23,15) 107.749 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -11.2472 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -131.5062 -DE/DX = 0.0 ! ! D80 D(3,17,22,15) -107.747 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 11.2493 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 131.5086 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RPM6|ZDO|C9H12O2|PTH115|07-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-5.9069870828,1.0059637011,0.0363929436|C,-5. 9076971123,2.3480064881,0.0379335939|C,-7.1297700486,2.9779869151,0.68 07754722|C,-7.2140444121,2.4459426695,2.134978102|C,-7.2132262378,0.90 18244859,2.1332020546|C,-7.1283968933,0.3732190229,0.6777775375|H,-5.1 30331475,0.3694492593,-0.3561959965|H,-5.1317112371,2.9862402558,-0.35 31873177|H,-7.1048303962,4.0848015733,0.6708487846|H,-8.1281304159,2.8 396873342,2.6145477346|H,-8.1268938305,0.5060085716,2.6118616427|H,-7. 1022896931,-0.73354278,0.6653051759|H,-6.3603258559,0.5144036277,2.716 6135615|H,-6.3615576081,2.832922851,2.7192864568|C,-10.2127911554,1.67 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THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 09:39:13 2018.