Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6676. 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 20-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\exo ts .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.13622 -0.26316 0. O -1.45489 -1.42753 -0.54099 C -0.39818 -0.95174 -1.3487 C -0.39844 0.42757 -1.34777 H -3.16884 -0.26305 -0.37368 H -2.01987 -0.2633 1.09102 H -0.07043 -1.69904 -2.04338 H -0.07031 1.1753 -2.04203 O -1.45557 0.90229 -0.54043 C 1.37378 1.10051 -0.23136 C 2.26737 0.45259 -1.04413 C 2.26757 -0.97638 -1.04525 C 1.37428 -1.6259 -0.2334 C 0.93687 -1.03391 1.08091 C 0.93662 0.50633 1.08206 H 1.20165 2.17344 -0.32252 H 2.83971 0.97936 -1.80114 H 2.84023 -1.50182 -1.80297 H 1.20241 -2.69873 -0.32627 H -0.06259 -1.42438 1.36017 H 1.63248 0.87649 1.86484 H 1.63299 -1.40494 1.86304 H -0.0628 0.89632 1.36188 Add virtual bond connecting atoms C10 and C4 Dist= 4.16D+00. Add virtual bond connecting atoms C10 and H8 Dist= 4.38D+00. Add virtual bond connecting atoms C13 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms C13 and H7 Dist= 4.38D+00. Add virtual bond connecting atoms H20 and O2 Dist= 4.45D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4535 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0981 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0972 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4538 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4126 calculate D2E/DX2 analytically ! ! R6 R(2,20) 2.3565 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3793 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0717 calculate D2E/DX2 analytically ! ! R9 R(3,13) 2.2 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0718 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.4123 calculate D2E/DX2 analytically ! ! R12 R(4,10) 2.2 calculate D2E/DX2 analytically ! ! R13 R(7,13) 2.317 calculate D2E/DX2 analytically ! ! R14 R(8,10) 2.3172 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.3707 calculate D2E/DX2 analytically ! ! R16 R(10,15) 1.5064 calculate D2E/DX2 analytically ! ! R17 R(10,16) 1.0905 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.429 calculate D2E/DX2 analytically ! ! R19 R(11,17) 1.0854 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.3707 calculate D2E/DX2 analytically ! ! R21 R(12,18) 1.0854 calculate D2E/DX2 analytically ! ! R22 R(13,14) 1.5064 calculate D2E/DX2 analytically ! ! R23 R(13,19) 1.0905 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.5402 calculate D2E/DX2 analytically ! ! R25 R(14,20) 1.1088 calculate D2E/DX2 analytically ! ! R26 R(14,22) 1.1108 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.1109 calculate D2E/DX2 analytically ! ! R28 R(15,23) 1.1087 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 108.3132 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 108.68 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 106.5207 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 115.9816 calculate D2E/DX2 analytically ! ! A5 A(5,1,9) 108.2803 calculate D2E/DX2 analytically ! ! A6 A(6,1,9) 108.6684 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.0769 calculate D2E/DX2 analytically ! ! A8 A(1,2,20) 88.6023 calculate D2E/DX2 analytically ! ! A9 A(3,2,20) 91.0817 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 109.6516 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 111.3806 calculate D2E/DX2 analytically ! ! A12 A(2,3,13) 102.0988 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 134.2523 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 107.8331 calculate D2E/DX2 analytically ! ! A15 A(3,4,8) 134.1988 calculate D2E/DX2 analytically ! ! A16 A(3,4,9) 109.6728 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 107.8229 calculate D2E/DX2 analytically ! ! A18 A(8,4,9) 111.4031 calculate D2E/DX2 analytically ! ! A19 A(9,4,10) 102.1258 calculate D2E/DX2 analytically ! ! A20 A(1,9,4) 107.0662 calculate D2E/DX2 analytically ! ! A21 A(4,10,11) 94.5691 calculate D2E/DX2 analytically ! ! A22 A(4,10,15) 95.05 calculate D2E/DX2 analytically ! ! A23 A(4,10,16) 97.5495 calculate D2E/DX2 analytically ! ! A24 A(8,10,11) 87.604 calculate D2E/DX2 analytically ! ! A25 A(8,10,15) 120.8754 calculate D2E/DX2 analytically ! ! A26 A(8,10,16) 78.7287 calculate D2E/DX2 analytically ! ! A27 A(11,10,15) 121.3142 calculate D2E/DX2 analytically ! ! A28 A(11,10,16) 121.2259 calculate D2E/DX2 analytically ! ! A29 A(15,10,16) 114.5305 calculate D2E/DX2 analytically ! ! A30 A(10,11,12) 118.2445 calculate D2E/DX2 analytically ! ! A31 A(10,11,17) 121.8636 calculate D2E/DX2 analytically ! ! A32 A(12,11,17) 118.9927 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 118.2482 calculate D2E/DX2 analytically ! ! A34 A(11,12,18) 118.993 calculate D2E/DX2 analytically ! ! A35 A(13,12,18) 121.8628 calculate D2E/DX2 analytically ! ! A36 A(3,13,12) 94.5645 calculate D2E/DX2 analytically ! ! A37 A(3,13,14) 95.0454 calculate D2E/DX2 analytically ! ! A38 A(3,13,19) 97.5463 calculate D2E/DX2 analytically ! ! A39 A(7,13,12) 87.6293 calculate D2E/DX2 analytically ! ! A40 A(7,13,14) 120.8583 calculate D2E/DX2 analytically ! ! A41 A(7,13,19) 78.7054 calculate D2E/DX2 analytically ! ! A42 A(12,13,14) 121.316 calculate D2E/DX2 analytically ! ! A43 A(12,13,19) 121.2286 calculate D2E/DX2 analytically ! ! A44 A(14,13,19) 114.5303 calculate D2E/DX2 analytically ! ! A45 A(13,14,15) 113.1845 calculate D2E/DX2 analytically ! ! A46 A(13,14,20) 110.0655 calculate D2E/DX2 analytically ! ! A47 A(13,14,22) 107.5229 calculate D2E/DX2 analytically ! ! A48 A(15,14,20) 110.5993 calculate D2E/DX2 analytically ! ! A49 A(15,14,22) 109.4868 calculate D2E/DX2 analytically ! ! A50 A(20,14,22) 105.6586 calculate D2E/DX2 analytically ! ! A51 A(10,15,14) 113.1875 calculate D2E/DX2 analytically ! ! A52 A(10,15,21) 107.5279 calculate D2E/DX2 analytically ! ! A53 A(10,15,23) 110.0539 calculate D2E/DX2 analytically ! ! A54 A(14,15,21) 109.4903 calculate D2E/DX2 analytically ! ! A55 A(14,15,23) 110.6154 calculate D2E/DX2 analytically ! ! A56 A(21,15,23) 105.641 calculate D2E/DX2 analytically ! ! A57 A(2,20,14) 109.2604 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 117.3229 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,20) -151.9748 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) -115.8779 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,20) -25.1755 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,3) 1.0405 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,20) 91.7428 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,4) -1.0645 calculate D2E/DX2 analytically ! ! D8 D(5,1,9,4) -117.369 calculate D2E/DX2 analytically ! ! D9 D(6,1,9,4) 115.8616 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -0.636 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -159.9527 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,13) 113.5137 calculate D2E/DX2 analytically ! ! D13 D(20,2,3,4) -89.5059 calculate D2E/DX2 analytically ! ! D14 D(20,2,3,7) 111.1774 calculate D2E/DX2 analytically ! ! D15 D(20,2,3,13) 24.6437 calculate D2E/DX2 analytically ! ! D16 D(1,2,20,14) -104.8715 calculate D2E/DX2 analytically ! ! D17 D(3,2,20,14) 2.1861 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) -152.6921 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,9) -0.0413 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,10) 110.4014 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,8) -0.0259 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,9) 152.6249 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,10) -96.9324 calculate D2E/DX2 analytically ! ! D24 D(13,3,4,8) 96.9017 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,9) -110.4475 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,10) -0.0048 calculate D2E/DX2 analytically ! ! D27 D(2,3,13,12) -173.8506 calculate D2E/DX2 analytically ! ! D28 D(2,3,13,14) -51.8122 calculate D2E/DX2 analytically ! ! D29 D(2,3,13,19) 63.7904 calculate D2E/DX2 analytically ! ! D30 D(4,3,13,12) -58.3666 calculate D2E/DX2 analytically ! ! D31 D(4,3,13,14) 63.6718 calculate D2E/DX2 analytically ! ! D32 D(4,3,13,19) 179.2744 calculate D2E/DX2 analytically ! ! D33 D(3,4,9,1) 0.7011 calculate D2E/DX2 analytically ! ! D34 D(8,4,9,1) 159.9836 calculate D2E/DX2 analytically ! ! D35 D(10,4,9,1) -113.4585 calculate D2E/DX2 analytically ! ! D36 D(3,4,10,11) 58.3767 calculate D2E/DX2 analytically ! ! D37 D(3,4,10,15) -63.6613 calculate D2E/DX2 analytically ! ! D38 D(3,4,10,16) -179.2655 calculate D2E/DX2 analytically ! ! D39 D(9,4,10,11) 173.8929 calculate D2E/DX2 analytically ! ! D40 D(9,4,10,15) 51.8549 calculate D2E/DX2 analytically ! ! D41 D(9,4,10,16) -63.7493 calculate D2E/DX2 analytically ! ! D42 D(4,10,11,12) -66.9467 calculate D2E/DX2 analytically ! ! D43 D(4,10,11,17) 102.0849 calculate D2E/DX2 analytically ! ! D44 D(8,10,11,12) -93.3568 calculate D2E/DX2 analytically ! ! D45 D(8,10,11,17) 75.6748 calculate D2E/DX2 analytically ! ! D46 D(15,10,11,12) 31.7949 calculate D2E/DX2 analytically ! ! D47 D(15,10,11,17) -159.1736 calculate D2E/DX2 analytically ! ! D48 D(16,10,11,12) -168.6345 calculate D2E/DX2 analytically ! ! D49 D(16,10,11,17) 0.3971 calculate D2E/DX2 analytically ! ! D50 D(4,10,15,14) 68.1497 calculate D2E/DX2 analytically ! ! D51 D(4,10,15,21) -170.791 calculate D2E/DX2 analytically ! ! D52 D(4,10,15,23) -56.1913 calculate D2E/DX2 analytically ! ! D53 D(8,10,15,14) 77.5372 calculate D2E/DX2 analytically ! ! D54 D(8,10,15,21) -161.4035 calculate D2E/DX2 analytically ! ! D55 D(8,10,15,23) -46.8039 calculate D2E/DX2 analytically ! ! D56 D(11,10,15,14) -30.3246 calculate D2E/DX2 analytically ! ! D57 D(11,10,15,21) 90.7347 calculate D2E/DX2 analytically ! ! D58 D(11,10,15,23) -154.6656 calculate D2E/DX2 analytically ! ! D59 D(16,10,15,14) 168.8289 calculate D2E/DX2 analytically ! ! D60 D(16,10,15,21) -70.1118 calculate D2E/DX2 analytically ! ! D61 D(16,10,15,23) 44.4879 calculate D2E/DX2 analytically ! ! D62 D(10,11,12,13) -0.0068 calculate D2E/DX2 analytically ! ! D63 D(10,11,12,18) 169.3658 calculate D2E/DX2 analytically ! ! D64 D(17,11,12,13) -169.3604 calculate D2E/DX2 analytically ! ! D65 D(17,11,12,18) 0.0123 calculate D2E/DX2 analytically ! ! D66 D(11,12,13,3) 66.9495 calculate D2E/DX2 analytically ! ! D67 D(11,12,13,7) 93.3653 calculate D2E/DX2 analytically ! ! D68 D(11,12,13,14) -31.7841 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,19) 168.631 calculate D2E/DX2 analytically ! ! D70 D(18,12,13,3) -102.1019 calculate D2E/DX2 analytically ! ! D71 D(18,12,13,7) -75.6861 calculate D2E/DX2 analytically ! ! D72 D(18,12,13,14) 159.1644 calculate D2E/DX2 analytically ! ! D73 D(18,12,13,19) -0.4204 calculate D2E/DX2 analytically ! ! D74 D(3,13,14,15) -68.1488 calculate D2E/DX2 analytically ! ! D75 D(3,13,14,20) 56.1778 calculate D2E/DX2 analytically ! ! D76 D(3,13,14,22) 170.8016 calculate D2E/DX2 analytically ! ! D77 D(7,13,14,15) -77.5677 calculate D2E/DX2 analytically ! ! D78 D(7,13,14,20) 46.7589 calculate D2E/DX2 analytically ! ! D79 D(7,13,14,22) 161.3827 calculate D2E/DX2 analytically ! ! D80 D(12,13,14,15) 30.3175 calculate D2E/DX2 analytically ! ! D81 D(12,13,14,20) 154.6441 calculate D2E/DX2 analytically ! ! D82 D(12,13,14,22) -90.7321 calculate D2E/DX2 analytically ! ! D83 D(19,13,14,15) -168.8221 calculate D2E/DX2 analytically ! ! D84 D(19,13,14,20) -44.4955 calculate D2E/DX2 analytically ! ! D85 D(19,13,14,22) 70.1283 calculate D2E/DX2 analytically ! ! D86 D(13,14,15,10) 0.0019 calculate D2E/DX2 analytically ! ! D87 D(13,14,15,21) -119.9421 calculate D2E/DX2 analytically ! ! D88 D(13,14,15,23) 124.0365 calculate D2E/DX2 analytically ! ! D89 D(20,14,15,10) -124.0335 calculate D2E/DX2 analytically ! ! D90 D(20,14,15,21) 116.0226 calculate D2E/DX2 analytically ! ! D91 D(20,14,15,23) 0.0012 calculate D2E/DX2 analytically ! ! D92 D(22,14,15,10) 119.9352 calculate D2E/DX2 analytically ! ! D93 D(22,14,15,21) -0.0088 calculate D2E/DX2 analytically ! ! D94 D(22,14,15,23) -116.0301 calculate D2E/DX2 analytically ! ! D95 D(13,14,20,2) -43.2327 calculate D2E/DX2 analytically ! ! D96 D(15,14,20,2) 82.574 calculate D2E/DX2 analytically ! ! D97 D(22,14,20,2) -159.0361 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.136223 -0.263158 0.000000 2 8 0 -1.454887 -1.427535 -0.540985 3 6 0 -0.398183 -0.951744 -1.348698 4 6 0 -0.398439 0.427565 -1.347772 5 1 0 -3.168838 -0.263047 -0.373680 6 1 0 -2.019867 -0.263301 1.091022 7 1 0 -0.070435 -1.699043 -2.043380 8 1 0 -0.070311 1.175304 -2.042030 9 8 0 -1.455571 0.902286 -0.540434 10 6 0 1.373779 1.100511 -0.231356 11 6 0 2.267369 0.452594 -1.044131 12 6 0 2.267569 -0.976381 -1.045248 13 6 0 1.374278 -1.625905 -0.233400 14 6 0 0.936872 -1.033906 1.080906 15 6 0 0.936618 0.506328 1.082057 16 1 0 1.201646 2.173440 -0.322518 17 1 0 2.839710 0.979362 -1.801137 18 1 0 2.840230 -1.501822 -1.802967 19 1 0 1.202411 -2.698727 -0.326265 20 1 0 -0.062587 -1.424379 1.360170 21 1 0 1.632480 0.876491 1.864842 22 1 0 1.632986 -1.404943 1.863041 23 1 0 -0.062800 0.896323 1.361880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453498 0.000000 3 C 2.305194 1.412587 0.000000 4 C 2.305099 2.282188 1.379309 0.000000 5 H 1.098149 2.078858 3.016868 3.016772 0.000000 6 H 1.097209 2.082808 3.009327 3.008993 1.861582 7 H 3.241087 2.060974 1.071661 2.261398 3.801327 8 H 3.241458 3.308316 2.261093 1.071810 3.801725 9 O 1.453828 2.329821 2.282277 1.412332 2.078724 10 C 3.772696 3.806342 2.932585 2.199999 4.744988 11 C 4.581936 4.200385 3.028216 2.683162 5.523947 12 C 4.581988 3.783451 2.683081 3.028231 5.523981 13 C 3.772953 2.852741 2.200000 2.932761 4.745204 14 C 3.347585 2.916502 2.773463 3.133278 4.423449 15 C 3.347433 3.477555 3.133088 2.773563 4.423333 16 H 4.145166 4.480169 3.657769 2.580600 5.004020 17 H 5.435794 5.081801 3.797081 3.315966 6.299513 18 H 5.435997 4.477292 3.316062 3.797198 6.299708 19 H 4.145470 2.953518 2.580546 3.657854 5.004258 20 H 2.738332 2.356459 2.770194 3.297794 3.742155 21 H 4.356553 4.541847 4.218160 3.827147 5.418688 22 H 4.356780 3.913414 3.827049 4.218305 5.418889 23 H 2.738283 3.310456 3.297737 2.770307 3.742162 6 7 8 9 10 6 H 0.000000 7 H 3.960570 0.000000 8 H 3.960602 2.874347 0.000000 9 O 2.082948 3.308226 2.061134 0.000000 10 C 3.889152 3.634101 2.317225 2.853076 0.000000 11 C 4.842703 3.330671 2.642510 3.783678 1.370731 12 C 4.842958 2.642872 3.330016 4.200714 2.403073 13 C 3.889859 2.317018 3.633834 3.807107 2.726417 14 C 3.055526 3.349364 3.955724 3.478702 2.543355 15 C 3.055031 3.955524 3.349829 2.917504 1.506392 16 H 4.279480 4.424441 2.360269 2.953662 1.090466 17 H 5.790016 3.962509 2.926541 4.477137 2.151242 18 H 5.790479 2.927228 3.961743 5.082089 3.375289 19 H 4.280546 2.359659 4.424001 4.480852 3.804285 20 H 2.291612 3.414624 4.281749 3.311506 3.312276 21 H 3.903532 4.980712 4.272287 3.914342 2.123948 22 H 3.904189 4.271799 4.980811 4.543037 3.275818 23 H 2.290896 4.281563 3.415332 2.357678 2.154960 11 12 13 14 15 11 C 0.000000 12 C 1.428975 0.000000 13 C 2.403134 1.370747 0.000000 14 C 2.914736 2.508903 1.506382 0.000000 15 C 2.508876 2.914667 2.543303 1.540234 0.000000 16 H 2.148907 3.402926 3.804309 3.510950 2.195981 17 H 1.085411 2.173395 3.375308 3.997526 3.486879 18 H 2.173418 1.085434 2.151268 3.486896 3.997470 19 H 3.402983 2.148947 1.090463 2.195967 3.510897 20 H 3.838279 3.378811 2.155147 1.108772 2.191663 21 H 3.007473 3.507862 3.275862 2.179000 1.110854 22 H 3.507782 3.007408 2.123869 1.110846 2.178950 23 H 3.378679 3.838216 3.312363 2.191820 1.108708 16 17 18 19 20 16 H 0.000000 17 H 2.509062 0.000000 18 H 4.287684 2.481185 0.000000 19 H 4.872169 4.287696 2.509120 0.000000 20 H 4.168216 4.918858 4.293924 2.463381 0.000000 21 H 2.579193 3.861009 4.535180 4.215222 2.902059 22 H 4.215157 4.535118 3.860886 2.579212 1.768679 23 H 2.463138 4.293732 4.918835 4.168330 2.320703 21 22 23 21 H 0.000000 22 H 2.281435 0.000000 23 H 1.768428 2.902185 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 -2.379550 -0.000464 0.345710 2 8 0 -1.698214 -1.164841 -0.195275 3 6 0 -0.641510 -0.689050 -1.002988 4 6 0 -0.641766 0.690259 -1.002062 5 1 0 -3.412165 -0.000353 -0.027970 6 1 0 -2.263194 -0.000607 1.436732 7 1 0 -0.313762 -1.436349 -1.697670 8 1 0 -0.313638 1.437998 -1.696320 9 8 0 -1.698898 1.164980 -0.194724 10 6 0 1.130452 1.363205 0.114354 11 6 0 2.024042 0.715288 -0.698421 12 6 0 2.024242 -0.713687 -0.699538 13 6 0 1.130951 -1.363211 0.112310 14 6 0 0.693545 -0.771212 1.426616 15 6 0 0.693291 0.769022 1.427767 16 1 0 0.958319 2.436134 0.023192 17 1 0 2.596383 1.242056 -1.455427 18 1 0 2.596903 -1.239128 -1.457257 19 1 0 0.959084 -2.436033 0.019445 20 1 0 -0.305914 -1.161685 1.705880 21 1 0 1.389153 1.139185 2.210552 22 1 0 1.389659 -1.142249 2.208751 23 1 0 -0.306127 1.159017 1.707590 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9006372 1.0921302 1.0152298 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.496697519851 -0.000877124777 0.653297359673 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -4.496697519851 -0.000877124777 0.653297359673 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -4.496697519851 -0.000877124777 0.653297359673 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.496697519851 -0.000877124777 0.653297359673 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 -3.209158910012 -2.201230673445 -0.369016132327 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O2 Shell 6 SP 3 bf 17 - 20 -3.209158910012 -2.201230673445 -0.369016132327 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O2 Shell 7 SP 1 bf 21 - 24 -3.209158910012 -2.201230673445 -0.369016132327 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 -3.209158910012 -2.201230673445 -0.369016132327 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.212277814058 -1.302115836881 -1.895372496298 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.212277814058 -1.302115836881 -1.895372496298 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.212277814058 -1.302115836881 -1.895372496298 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.212277814058 -1.302115836881 -1.895372496298 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.212761779837 1.304400425707 -1.893622609899 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.212761779837 1.304400425707 -1.893622609899 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.212761779837 1.304400425707 -1.893622609899 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.212761779837 1.304400425707 -1.893622609899 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -6.448057070577 -0.000667511828 -0.052855501664 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -6.448057070577 -0.000667511828 -0.052855501664 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -4.276816545913 -0.001147339089 2.715030144626 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -4.276816545913 -0.001147339089 2.715030144626 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -0.592923747326 -2.714306239714 -3.208131225743 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -0.592923747326 -2.714306239714 -3.208131225743 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -0.592689829499 2.717422401186 -3.205580095464 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -0.592689829499 2.717422401186 -3.205580095464 0.1612777588D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -3.210451813566 2.201492955104 -0.367974893227 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 -3.210451813566 2.201492955104 -0.367974893227 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 -3.210451813566 2.201492955104 -0.367974893227 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -3.210451813566 2.201492955104 -0.367974893227 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 2.136244792362 2.576084319617 0.216097880473 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 2.136244792362 2.576084319617 0.216097880473 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 2.136244792362 2.576084319617 0.216097880473 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 2.136244792362 2.576084319617 0.216097880473 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 3.824885259464 1.351698759684 -1.319824277183 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 3.824885259464 1.351698759684 -1.319824277183 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 3.824885259464 1.351698759684 -1.319824277183 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 3.824885259464 1.351698759684 -1.319824277183 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 3.825263407633 -1.348672641028 -1.321935101274 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 3.825263407633 -1.348672641028 -1.321935101274 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 3.825263407633 -1.348672641028 -1.321935101274 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 3.825263407633 -1.348672641028 -1.321935101274 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 2.137188152906 -2.576095244629 0.212235280257 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 2.137188152906 -2.576095244629 0.212235280257 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 2.137188152906 -2.576095244629 0.212235280257 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 2.137188152906 -2.576095244629 0.212235280257 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 1.310610519950 -1.457379325807 2.695913675065 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 46 SP 3 bf 145 - 148 1.310610519950 -1.457379325807 2.695913675065 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 47 SP 1 bf 149 - 152 1.310610519950 -1.457379325807 2.695913675065 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 1.310610519950 -1.457379325807 2.695913675065 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 1.310130310769 1.453241114716 2.698088749844 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 1.310130310769 1.453241114716 2.698088749844 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 1.310130310769 1.453241114716 2.698088749844 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 1.310130310769 1.453241114716 2.698088749844 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 1.810960411553 4.603626265202 0.043826666747 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 1.810960411553 4.603626265202 0.043826666747 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 4.906452929275 2.347146096535 -2.750358298135 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 4.906452929275 2.347146096535 -2.750358298135 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 4.907435939240 -2.341612148689 -2.753816496958 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 4.907435939240 -2.341612148689 -2.753816496958 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 1.812406743987 -4.603435038372 0.036745862927 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 1.812406743987 -4.603435038372 0.036745862927 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -0.578093215643 -2.195266500036 3.223646153840 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -0.578093215643 -2.195266500036 3.223646153840 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 2.625118864481 2.152747908069 4.177338020775 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 2.625118864481 2.152747908069 4.177338020775 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 2.626075389912 -2.158537542113 4.173934624010 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 2.626075389912 -2.158537542113 4.173934624010 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -0.578496056894 2.190224715974 3.226877585527 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -0.578496056894 2.190224715974 3.226877585527 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 659.9024071454 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.13D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.474907343 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.22D-01 1.77D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 3.38D-02 4.44D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 5.06D-04 3.08D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.26D-06 2.90D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.58D-09 8.98D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.59D-12 2.36D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.10D-15 6.28D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 383 with 72 vectors. 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) (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) (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) (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) (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) (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) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17102 -19.17101 -10.29387 -10.23735 -10.23673 Alpha occ. eigenvalues -- -10.18635 -10.18632 -10.18054 -10.18034 -10.16675 Alpha occ. eigenvalues -- -10.16632 -1.08855 -0.99926 -0.83493 -0.76152 Alpha occ. eigenvalues -- -0.73491 -0.73365 -0.64272 -0.61264 -0.60194 Alpha occ. eigenvalues -- -0.58615 -0.52891 -0.51176 -0.49449 -0.47013 Alpha occ. eigenvalues -- -0.44288 -0.44266 -0.43555 -0.40952 -0.40298 Alpha occ. eigenvalues -- -0.38864 -0.38309 -0.37193 -0.35618 -0.34761 Alpha occ. eigenvalues -- -0.32532 -0.31697 -0.31396 -0.28117 -0.20039 Alpha occ. eigenvalues -- -0.18203 Alpha virt. eigenvalues -- -0.00408 0.02123 0.08010 0.10664 0.11296 Alpha virt. eigenvalues -- 0.12151 0.12397 0.13116 0.14048 0.14688 Alpha virt. eigenvalues -- 0.16375 0.16740 0.17508 0.19219 0.19276 Alpha virt. eigenvalues -- 0.20304 0.22770 0.23596 0.24620 0.25220 Alpha virt. eigenvalues -- 0.30311 0.32503 0.33150 0.36816 0.43967 Alpha virt. eigenvalues -- 0.46854 0.48828 0.49058 0.51200 0.52817 Alpha virt. eigenvalues -- 0.54286 0.54517 0.55329 0.55915 0.57782 Alpha virt. eigenvalues -- 0.60396 0.61857 0.64944 0.64979 0.67545 Alpha virt. eigenvalues -- 0.69403 0.71307 0.71923 0.75133 0.76510 Alpha virt. eigenvalues -- 0.77649 0.80159 0.80646 0.81586 0.83439 Alpha virt. eigenvalues -- 0.84966 0.85520 0.85847 0.88146 0.88430 Alpha virt. eigenvalues -- 0.89169 0.89341 0.89774 0.91234 0.92773 Alpha virt. eigenvalues -- 0.94456 0.95370 0.99852 1.02554 1.02726 Alpha virt. eigenvalues -- 1.04101 1.09130 1.10100 1.13210 1.17893 Alpha virt. eigenvalues -- 1.18019 1.22199 1.24034 1.27699 1.29830 Alpha virt. eigenvalues -- 1.37849 1.38551 1.41983 1.42342 1.44510 Alpha virt. eigenvalues -- 1.48209 1.48712 1.52204 1.53006 1.60428 Alpha virt. eigenvalues -- 1.65002 1.67259 1.70509 1.73292 1.77885 Alpha virt. eigenvalues -- 1.78377 1.79002 1.86464 1.86699 1.89948 Alpha virt. eigenvalues -- 1.91672 1.92939 1.96422 1.98259 1.98736 Alpha virt. eigenvalues -- 2.00759 2.02983 2.03862 2.04210 2.10891 Alpha virt. eigenvalues -- 2.13179 2.14834 2.17265 2.20654 2.23993 Alpha virt. eigenvalues -- 2.25399 2.26629 2.29706 2.31291 2.33062 Alpha virt. eigenvalues -- 2.37991 2.41037 2.42003 2.44145 2.46679 Alpha virt. eigenvalues -- 2.47515 2.52786 2.54611 2.60058 2.64852 Alpha virt. eigenvalues -- 2.66830 2.69114 2.70035 2.70894 2.73412 Alpha virt. eigenvalues -- 2.76098 2.84498 2.85820 2.87559 2.95430 Alpha virt. eigenvalues -- 3.12790 3.15991 4.01849 4.14574 4.15175 Alpha virt. eigenvalues -- 4.24412 4.27588 4.37369 4.41504 4.46324 Alpha virt. eigenvalues -- 4.50022 4.67528 4.91952 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17102 -19.17101 -10.29387 -10.23735 -10.23673 1 1 C 1S 0.00001 0.00002 0.99307 0.00001 0.00000 2 2S 0.00015 0.00021 0.04854 -0.00058 -0.00001 3 2PX 0.00010 0.00014 0.00078 0.00007 0.00000 4 2PY 0.00032 -0.00022 0.00000 0.00000 0.00013 5 2PZ -0.00009 -0.00014 -0.00051 -0.00004 0.00000 6 3S -0.00156 -0.00226 -0.01404 0.00247 0.00002 7 3PX -0.00028 -0.00041 -0.00087 0.00111 0.00001 8 3PY -0.00085 0.00059 0.00000 0.00000 0.00011 9 3PZ 0.00025 0.00036 0.00030 -0.00092 -0.00001 10 4XX 0.00008 0.00012 -0.00870 0.00009 0.00000 11 4YY 0.00025 0.00036 -0.00878 -0.00001 0.00000 12 4ZZ 0.00006 0.00009 -0.00871 -0.00004 0.00000 13 4XY 0.00015 -0.00011 0.00000 0.00000 0.00000 14 4XZ -0.00007 -0.00010 0.00003 -0.00022 0.00000 15 4YZ -0.00014 0.00010 0.00000 0.00000 0.00002 16 2 O 1S -0.17856 0.97652 -0.00008 -0.00005 -0.00015 17 2S -0.00455 0.02530 -0.00007 -0.00001 -0.00047 18 2PX -0.00003 0.00018 0.00008 -0.00008 -0.00004 19 2PY -0.00017 0.00085 0.00000 0.00003 -0.00003 20 2PZ 0.00005 -0.00015 -0.00005 0.00005 0.00002 21 3S -0.00253 0.01281 0.00165 0.00060 0.00454 22 3PX -0.00017 0.00038 -0.00058 0.00048 0.00085 23 3PY 0.00001 0.00036 -0.00013 -0.00053 0.00056 24 3PZ 0.00004 -0.00014 0.00043 -0.00013 -0.00017 25 4XX 0.00151 -0.00807 -0.00017 -0.00018 -0.00036 26 4YY 0.00147 -0.00817 -0.00050 -0.00006 -0.00043 27 4ZZ 0.00151 -0.00807 -0.00006 -0.00014 -0.00041 28 4XY -0.00001 0.00001 0.00019 -0.00006 -0.00013 29 4XZ 0.00001 0.00005 0.00018 0.00029 0.00035 30 4YZ 0.00000 -0.00001 -0.00015 0.00008 0.00012 31 3 C 1S 0.00000 0.00001 -0.00012 0.69513 0.70928 32 2S 0.00004 0.00027 -0.00041 0.03437 0.03632 33 2PX 0.00009 -0.00023 -0.00001 -0.00031 -0.00027 34 2PY 0.00001 -0.00015 -0.00014 -0.00021 0.00018 35 2PZ -0.00005 0.00019 0.00001 0.00062 0.00076 36 3S 0.00047 -0.00208 0.00090 -0.00748 -0.02210 37 3PX -0.00055 0.00087 -0.00068 -0.00011 0.00067 38 3PY -0.00014 0.00076 0.00054 0.00069 -0.00597 39 3PZ 0.00051 -0.00077 0.00073 -0.00109 -0.00432 40 4XX -0.00005 0.00013 0.00006 -0.00634 -0.00616 41 4YY -0.00012 0.00008 -0.00003 -0.00632 -0.00581 42 4ZZ -0.00004 0.00006 -0.00004 -0.00632 -0.00609 43 4XY 0.00000 0.00010 -0.00004 0.00007 -0.00008 44 4XZ 0.00004 -0.00008 -0.00016 -0.00016 -0.00013 45 4YZ -0.00001 -0.00008 0.00000 0.00010 0.00002 46 4 C 1S 0.00001 0.00000 -0.00012 0.70888 -0.69554 47 2S 0.00024 0.00013 -0.00041 0.03507 -0.03564 48 2PX -0.00025 0.00000 -0.00001 -0.00031 0.00027 49 2PY 0.00014 0.00005 0.00014 0.00021 0.00018 50 2PZ 0.00019 0.00002 0.00001 0.00064 -0.00075 51 3S -0.00211 -0.00030 0.00090 -0.00790 0.02195 52 3PX 0.00101 -0.00021 -0.00068 -0.00010 -0.00067 53 3PY -0.00076 -0.00014 -0.00054 -0.00057 -0.00599 54 3PZ -0.00090 0.00021 0.00073 -0.00117 0.00429 55 4XX 0.00014 0.00000 0.00006 -0.00646 0.00604 56 4YY 0.00012 -0.00008 -0.00003 -0.00644 0.00569 57 4ZZ 0.00007 -0.00001 -0.00004 -0.00644 0.00597 58 4XY -0.00009 -0.00004 0.00004 -0.00007 -0.00008 59 4XZ -0.00009 0.00001 -0.00016 -0.00016 0.00012 60 4YZ 0.00007 0.00004 0.00000 -0.00010 0.00001 61 5 H 1S 0.00010 0.00014 -0.00018 -0.00011 0.00000 62 2S 0.00007 0.00009 0.00248 -0.00001 0.00000 63 6 H 1S 0.00006 0.00009 -0.00009 -0.00009 0.00000 64 2S 0.00013 0.00019 0.00269 0.00004 0.00000 65 7 H 1S 0.00004 0.00013 0.00006 -0.00022 -0.00018 66 2S 0.00008 0.00011 0.00037 0.00140 0.00005 67 8 H 1S 0.00011 0.00008 0.00006 -0.00022 0.00017 68 2S 0.00007 0.00011 0.00037 0.00140 -0.00002 69 9 O 1S 0.97652 0.17858 -0.00008 -0.00005 0.00015 70 2S 0.02528 0.00469 -0.00007 -0.00002 0.00047 71 2PX 0.00018 0.00003 0.00008 -0.00008 0.00004 72 2PY -0.00085 -0.00014 0.00000 -0.00003 -0.00003 73 2PZ -0.00016 -0.00001 -0.00005 0.00005 -0.00002 74 3S 0.01288 0.00217 0.00165 0.00069 -0.00452 75 3PX 0.00041 -0.00002 -0.00058 0.00049 -0.00084 76 3PY -0.00033 -0.00014 0.00012 0.00052 0.00057 77 3PZ -0.00014 -0.00002 0.00043 -0.00013 0.00017 78 4XX -0.00808 -0.00145 -0.00017 -0.00019 0.00036 79 4YY -0.00816 -0.00152 -0.00050 -0.00006 0.00042 80 4ZZ -0.00808 -0.00144 -0.00006 -0.00014 0.00041 81 4XY -0.00002 0.00001 -0.00019 0.00006 -0.00013 82 4XZ 0.00004 0.00003 0.00018 0.00030 -0.00034 83 4YZ 0.00001 0.00000 0.00015 -0.00008 0.00012 84 10 C 1S -0.00002 0.00000 0.00005 -0.00009 0.00024 85 2S -0.00017 0.00000 0.00016 -0.00046 0.00104 86 2PX -0.00005 -0.00002 -0.00004 0.00005 -0.00001 87 2PY 0.00000 0.00001 -0.00006 0.00008 -0.00013 88 2PZ 0.00001 0.00001 0.00001 -0.00005 0.00015 89 3S 0.00150 -0.00025 -0.00108 0.00177 -0.00480 90 3PX 0.00019 0.00012 0.00023 -0.00093 0.00092 91 3PY -0.00068 0.00013 0.00080 -0.00042 0.00171 92 3PZ -0.00026 -0.00020 -0.00033 -0.00007 0.00010 93 4XX 0.00004 0.00000 0.00005 -0.00003 0.00010 94 4YY -0.00001 -0.00001 0.00004 -0.00019 0.00029 95 4ZZ 0.00000 0.00001 0.00006 -0.00012 0.00021 96 4XY -0.00002 -0.00001 -0.00003 0.00008 -0.00013 97 4XZ -0.00002 0.00001 0.00004 0.00010 -0.00014 98 4YZ 0.00001 0.00001 0.00002 0.00004 -0.00007 99 11 C 1S 0.00002 0.00000 -0.00002 -0.00010 0.00004 100 2S 0.00013 -0.00001 -0.00008 -0.00017 0.00010 101 2PX 0.00001 0.00001 0.00001 0.00006 -0.00004 102 2PY -0.00001 -0.00002 0.00005 0.00003 0.00000 103 2PZ -0.00003 -0.00001 0.00001 0.00002 0.00002 104 3S -0.00145 0.00022 0.00032 0.00042 0.00129 105 3PX 0.00058 -0.00013 -0.00030 -0.00003 -0.00069 106 3PY 0.00009 -0.00022 -0.00024 0.00010 -0.00032 107 3PZ -0.00038 0.00013 0.00022 -0.00009 0.00080 108 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 109 4YY 0.00001 0.00000 -0.00003 -0.00007 0.00006 110 4ZZ 0.00003 0.00000 -0.00003 -0.00010 0.00005 111 4XY 0.00001 0.00000 0.00001 -0.00001 0.00001 112 4XZ 0.00003 0.00000 -0.00002 0.00002 -0.00001 113 4YZ -0.00001 0.00000 0.00000 0.00007 -0.00007 114 12 C 1S -0.00001 0.00002 -0.00002 -0.00010 -0.00005 115 2S -0.00005 0.00011 -0.00008 -0.00016 -0.00011 116 2PX 0.00000 0.00001 0.00001 0.00006 0.00004 117 2PY 0.00001 0.00001 -0.00005 -0.00003 0.00000 118 2PZ 0.00000 -0.00003 0.00001 0.00002 -0.00002 119 3S 0.00072 -0.00128 0.00032 0.00045 -0.00128 120 3PX -0.00033 0.00049 -0.00030 -0.00004 0.00069 121 3PY 0.00024 -0.00001 0.00024 -0.00010 -0.00032 122 3PZ 0.00026 -0.00031 0.00022 -0.00008 -0.00080 123 4XX -0.00001 0.00000 -0.00001 -0.00003 0.00001 124 4YY 0.00000 0.00001 -0.00003 -0.00007 -0.00006 125 4ZZ -0.00001 0.00003 -0.00003 -0.00010 -0.00005 126 4XY 0.00000 -0.00001 -0.00001 0.00001 0.00001 127 4XZ -0.00001 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0.00015 147 2PY -0.00001 0.00000 -0.00007 -0.00006 0.00002 148 2PZ 0.00002 -0.00006 0.00002 0.00022 0.00030 149 3S 0.00076 -0.00014 0.00063 -0.00009 0.00050 150 3PX -0.00008 -0.00010 -0.00006 -0.00066 -0.00170 151 3PY 0.00025 -0.00032 0.00004 0.00021 0.00100 152 3PZ -0.00044 0.00049 -0.00053 -0.00034 -0.00059 153 4XX -0.00003 0.00004 -0.00005 -0.00008 -0.00012 154 4YY -0.00001 0.00001 -0.00004 -0.00012 -0.00012 155 4ZZ -0.00002 -0.00001 -0.00001 -0.00011 -0.00017 156 4XY -0.00001 0.00000 0.00002 0.00002 -0.00006 157 4XZ -0.00002 0.00003 -0.00003 0.00001 0.00000 158 4YZ -0.00001 0.00000 0.00002 0.00004 -0.00004 159 15 C 1S 0.00001 -0.00002 -0.00003 -0.00012 0.00016 160 2S 0.00004 -0.00008 -0.00008 -0.00018 0.00038 161 2PX -0.00004 0.00002 0.00008 0.00014 -0.00014 162 2PY -0.00001 0.00000 0.00007 0.00006 0.00002 163 2PZ -0.00006 0.00000 0.00002 0.00022 -0.00029 164 3S -0.00040 0.00066 0.00064 -0.00008 -0.00050 165 3PX -0.00006 -0.00011 -0.00006 -0.00069 0.00169 166 3PY 0.00039 -0.00012 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0.00362 0.00116 -0.00040 0.00005 180 19 H 1S -0.03695 0.00097 -0.00078 -0.00011 -0.00013 181 2S -0.04882 -0.00529 -0.00235 0.00030 0.00024 182 20 H 1S 0.01795 -0.00806 -0.00106 0.00185 0.00166 183 2S 0.02491 -0.00419 -0.00083 -0.00148 0.00336 184 21 H 1S 0.04327 0.08716 0.00184 -0.00561 0.00426 185 2S 0.03599 0.07545 0.00084 -0.00415 0.00502 186 22 H 1S 0.01104 -0.01318 0.00052 0.00270 -0.00032 187 2S 0.01918 -0.01306 0.00203 -0.00039 0.00032 188 23 H 1S 0.04050 0.03635 0.01200 -0.00519 -0.00679 189 2S 0.02891 0.02055 0.01118 -0.00314 -0.00671 171 172 173 174 175 171 4XY 0.00093 172 4XZ 0.00047 0.00125 173 4YZ -0.00002 0.00045 0.00090 174 16 H 1S 0.00120 0.00112 -0.00483 0.21702 175 2S 0.00047 0.00182 -0.00199 0.17435 0.16413 176 17 H 1S 0.00041 0.00139 -0.00077 -0.02244 -0.02896 177 2S 0.00096 0.00163 -0.00194 -0.02625 -0.03532 178 18 H 1S -0.00020 -0.00054 0.00110 -0.00962 -0.01987 179 2S -0.00071 -0.00119 0.00260 -0.01911 -0.02728 180 19 H 1S 0.00033 0.00014 -0.00194 0.00248 0.00088 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0.26012 93 4XX -0.01445 94 4YY 0.01098 95 4ZZ -0.00516 96 4XY 0.00454 97 4XZ 0.00725 98 4YZ 0.00666 99 11 C 1S 1.99196 100 2S 0.70150 101 2PX 0.66105 102 2PY 0.73918 103 2PZ 0.68502 104 3S 0.50168 105 3PX 0.31019 106 3PY 0.20391 107 3PZ 0.30523 108 4XX -0.01069 109 4YY 0.00106 110 4ZZ -0.00564 111 4XY 0.00851 112 4XZ 0.00567 113 4YZ 0.00968 114 12 C 1S 1.99196 115 2S 0.70150 116 2PX 0.66104 117 2PY 0.73920 118 2PZ 0.68498 119 3S 0.50170 120 3PX 0.31020 121 3PY 0.20387 122 3PZ 0.30534 123 4XX -0.01069 124 4YY 0.00105 125 4ZZ -0.00563 126 4XY 0.00851 127 4XZ 0.00568 128 4YZ 0.00967 129 13 C 1S 1.99276 130 2S 0.70364 131 2PX 0.62607 132 2PY 0.72308 133 2PZ 0.68498 134 3S 0.59504 135 3PX 0.30999 136 3PY 0.25319 137 3PZ 0.26008 138 4XX -0.01445 139 4YY 0.01098 140 4ZZ -0.00515 141 4XY 0.00454 142 4XZ 0.00725 143 4YZ 0.00667 144 14 C 1S 1.99222 145 2S 0.68091 146 2PX 0.71971 147 2PY 0.69018 148 2PZ 0.69584 149 3S 0.58748 150 3PX 0.33871 151 3PY 0.26314 152 3PZ 0.28617 153 4XX 0.00486 154 4YY -0.00226 155 4ZZ -0.00049 156 4XY 0.00710 157 4XZ 0.00935 158 4YZ 0.00773 159 15 C 1S 1.99222 160 2S 0.68091 161 2PX 0.71970 162 2PY 0.69018 163 2PZ 0.69587 164 3S 0.58748 165 3PX 0.33871 166 3PY 0.26303 167 3PZ 0.28630 168 4XX 0.00485 169 4YY -0.00226 170 4ZZ -0.00048 171 4XY 0.00709 172 4XZ 0.00936 173 4YZ 0.00773 174 16 H 1S 0.53335 175 2S 0.33897 176 17 H 1S 0.53348 177 2S 0.35166 178 18 H 1S 0.53347 179 2S 0.35166 180 19 H 1S 0.53335 181 2S 0.33896 182 20 H 1S 0.52716 183 2S 0.32601 184 21 H 1S 0.52564 185 2S 0.32995 186 22 H 1S 0.52564 187 2S 0.32994 188 23 H 1S 0.52720 189 2S 0.32602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.679175 0.246201 -0.051754 -0.051739 0.364568 0.358153 2 O 0.246201 8.239052 0.207260 -0.032975 -0.038434 -0.046813 3 C -0.051754 0.207260 4.954416 0.490468 0.003213 0.005469 4 C -0.051739 -0.032975 0.490468 4.954217 0.003232 0.005441 5 H 0.364568 -0.038434 0.003213 0.003232 0.612045 -0.062000 6 H 0.358153 -0.046813 0.005469 0.005441 -0.062000 0.637378 7 H 0.005750 -0.038072 0.385573 -0.039269 0.000079 -0.000338 8 H 0.005751 0.002468 -0.039292 0.385532 0.000080 -0.000338 9 O 0.246075 -0.040320 -0.032965 0.207353 -0.038454 -0.046771 10 C 0.000030 -0.000502 -0.011777 0.116811 -0.000101 0.000691 11 C -0.000120 0.000919 -0.032073 -0.034039 0.000012 -0.000060 12 C -0.000120 0.001002 -0.033987 -0.032049 0.000012 -0.000060 13 C 0.000034 -0.015848 0.116774 -0.011810 -0.000101 0.000690 14 C -0.000260 -0.008835 -0.007500 -0.017402 0.000077 0.000867 15 C -0.000258 0.000832 -0.017412 -0.007483 0.000077 0.000863 16 H -0.000075 -0.000020 0.001746 -0.011742 0.000000 0.000011 17 H 0.000000 0.000002 -0.000003 0.000670 0.000000 0.000000 18 H 0.000000 -0.000027 0.000674 -0.000002 0.000000 0.000000 19 H -0.000075 0.001155 -0.011748 0.001746 0.000000 0.000011 20 H -0.000557 0.017215 -0.012771 0.001022 0.000347 -0.001956 21 H -0.000039 -0.000036 0.000372 0.002389 -0.000002 0.000032 22 H -0.000039 0.000155 0.002389 0.000371 -0.000002 0.000032 23 H -0.000552 0.000154 0.001016 -0.012767 0.000348 -0.001960 7 8 9 10 11 12 1 C 0.005750 0.005751 0.246075 0.000030 -0.000120 -0.000120 2 O -0.038072 0.002468 -0.040320 -0.000502 0.000919 0.001002 3 C 0.385573 -0.039292 -0.032965 -0.011777 -0.032073 -0.033987 4 C -0.039269 0.385532 0.207353 0.116811 -0.034039 -0.032049 5 H 0.000079 0.000080 -0.038454 -0.000101 0.000012 0.000012 6 H -0.000338 -0.000338 -0.046771 0.000691 -0.000060 -0.000060 7 H 0.539643 -0.000410 0.002465 0.001401 0.002150 -0.007191 8 H -0.000410 0.539733 -0.038070 -0.026526 -0.007170 0.002153 9 O 0.002465 -0.038070 8.239077 -0.015855 0.001002 0.000917 10 C 0.001401 -0.026526 -0.015855 5.024236 0.549134 -0.042543 11 C 0.002150 -0.007170 0.001002 0.549134 4.923145 0.517761 12 C -0.007191 0.002153 0.000917 -0.042543 0.517761 4.923146 13 C -0.026505 0.001401 -0.000495 -0.025227 -0.042551 0.549177 14 C 0.000900 0.000334 0.000825 -0.034123 -0.030995 -0.021660 15 C 0.000334 0.000905 -0.008799 0.375853 -0.021643 -0.031012 16 H -0.000040 -0.001551 0.001154 0.363378 -0.042927 0.006994 17 H -0.000011 0.000777 -0.000027 -0.054277 0.368782 -0.050520 18 H 0.000774 -0.000011 0.000002 0.006254 -0.050514 0.368772 19 H -0.001550 -0.000040 -0.000020 0.000186 0.006992 -0.042926 20 H 0.000695 -0.000065 0.000153 0.001649 0.001068 0.003530 21 H 0.000005 -0.000091 0.000154 -0.038953 -0.005989 0.001914 22 H -0.000091 0.000005 -0.000036 0.002187 0.001914 -0.005984 23 H -0.000065 0.000694 0.017193 -0.033230 0.003534 0.001068 13 14 15 16 17 18 1 C 0.000034 -0.000260 -0.000258 -0.000075 0.000000 0.000000 2 O -0.015848 -0.008835 0.000832 -0.000020 0.000002 -0.000027 3 C 0.116774 -0.007500 -0.017412 0.001746 -0.000003 0.000674 4 C -0.011810 -0.017402 -0.007483 -0.011742 0.000670 -0.000002 5 H -0.000101 0.000077 0.000077 0.000000 0.000000 0.000000 6 H 0.000690 0.000867 0.000863 0.000011 0.000000 0.000000 7 H -0.026505 0.000900 0.000334 -0.000040 -0.000011 0.000774 8 H 0.001401 0.000334 0.000905 -0.001551 0.000777 -0.000011 9 O -0.000495 0.000825 -0.008799 0.001154 -0.000027 0.000002 10 C -0.025227 -0.034123 0.375853 0.363378 -0.054277 0.006254 11 C -0.042551 -0.030995 -0.021643 -0.042927 0.368782 -0.050514 12 C 0.549177 -0.021660 -0.031012 0.006994 -0.050520 0.368772 13 C 5.024156 0.375888 -0.034118 0.000186 0.006253 -0.054273 14 C 0.375888 5.062892 0.338561 0.005358 -0.000152 0.005641 15 C -0.034118 0.338561 5.062894 -0.051298 0.005642 -0.000152 16 H 0.000186 0.005358 -0.051298 0.610698 -0.007689 -0.000142 17 H 0.006253 -0.000152 0.005642 -0.007689 0.623291 -0.007218 18 H -0.054273 0.005641 -0.000152 -0.000142 -0.007218 0.623279 19 H 0.363376 -0.051299 0.005359 0.000000 -0.000142 -0.007687 20 H -0.033203 0.351675 -0.030425 -0.000174 0.000016 -0.000190 21 H 0.002187 -0.032667 0.372943 -0.000626 -0.000073 0.000005 22 H -0.038968 0.372934 -0.032667 -0.000124 0.000005 -0.000074 23 H 0.001648 -0.030417 0.351684 -0.000801 -0.000191 0.000016 19 20 21 22 23 1 C -0.000075 -0.000557 -0.000039 -0.000039 -0.000552 2 O 0.001155 0.017215 -0.000036 0.000155 0.000154 3 C -0.011748 -0.012771 0.000372 0.002389 0.001016 4 C 0.001746 0.001022 0.002389 0.000371 -0.012767 5 H 0.000000 0.000347 -0.000002 -0.000002 0.000348 6 H 0.000011 -0.001956 0.000032 0.000032 -0.001960 7 H -0.001550 0.000695 0.000005 -0.000091 -0.000065 8 H -0.000040 -0.000065 -0.000091 0.000005 0.000694 9 O -0.000020 0.000153 0.000154 -0.000036 0.017193 10 C 0.000186 0.001649 -0.038953 0.002187 -0.033230 11 C 0.006992 0.001068 -0.005989 0.001914 0.003534 12 C -0.042926 0.003530 0.001914 -0.005984 0.001068 13 C 0.363376 -0.033203 0.002187 -0.038968 0.001648 14 C -0.051299 0.351675 -0.032667 0.372934 -0.030417 15 C 0.005359 -0.030425 0.372943 -0.032667 0.351684 16 H 0.000000 -0.000174 -0.000626 -0.000124 -0.000801 17 H -0.000142 0.000016 -0.000073 0.000005 -0.000191 18 H -0.007687 -0.000190 0.000005 -0.000074 0.000016 19 H 0.610694 -0.000800 -0.000124 -0.000625 -0.000174 20 H -0.000800 0.605604 0.004599 -0.040600 -0.013666 21 H -0.000124 0.004599 0.603668 -0.013437 -0.040639 22 H -0.000625 -0.040600 -0.013437 0.603644 0.004598 23 H -0.000174 -0.013666 -0.040639 0.004598 0.605725 Mulliken charges: 1 1 C 0.199851 2 O -0.494532 3 C 0.081910 4 C 0.082023 5 H 0.155002 6 H 0.150657 7 H 0.173771 8 H 0.173732 9 O -0.494558 10 C -0.158695 11 C -0.108330 12 C -0.108392 13 C -0.158672 14 C -0.280643 15 C -0.280678 16 H 0.127683 17 H 0.114866 18 H 0.114874 19 H 0.127692 20 H 0.146836 21 H 0.144408 22 H 0.144413 23 H 0.146785 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.505510 2 O -0.494532 3 C 0.255681 4 C 0.255755 9 O -0.494558 10 C -0.031013 11 C 0.006536 12 C 0.006481 13 C -0.030980 14 C 0.010605 15 C 0.010515 APT charges: 1 1 C -0.541635 2 O -0.346351 3 C -0.353422 4 C -0.353289 5 H 0.627544 6 H 0.326210 7 H 0.511075 8 H 0.510912 9 O -0.346132 10 C -0.611328 11 C -0.462999 12 C -0.463213 13 C -0.611190 14 C -0.861662 15 C -0.861756 16 H 0.457075 17 H 0.581620 18 H 0.581667 19 H 0.457065 20 H 0.332559 21 H 0.547301 22 H 0.547312 23 H 0.332635 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.412119 2 O -0.346351 3 C 0.157653 4 C 0.157623 9 O -0.346132 10 C -0.154252 11 C 0.118621 12 C 0.118455 13 C -0.154125 14 C 0.018209 15 C 0.018180 Electronic spatial extent (au): = 1395.8339 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3455 Y= -0.0008 Z= -0.1872 Tot= 0.3930 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0175 YY= -65.9871 ZZ= -61.7898 XY= 0.0028 XZ= -2.8922 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4193 YY= -1.3890 ZZ= 2.8083 XY= 0.0028 XZ= -2.8922 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -36.2862 YYY= 0.0064 ZZZ= -2.2369 XYY= 4.9085 XXY= -0.0100 XXZ= 1.3055 XZZ= -3.1482 YZZ= -0.0048 YYZ= -5.1776 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -936.6636 YYYY= -455.6586 ZZZZ= -405.1050 XXXY= 0.0234 XXXZ= -20.1106 YYYX= 0.0037 YYYZ= 0.0035 ZZZX= -1.3948 ZZZY= 0.0162 XXYY= -256.7043 XXZZ= -216.8560 YYZZ= -137.6851 XXYZ= -0.0142 YYXZ= -3.6582 ZZXY= -0.0026 N-N= 6.599024071454D+02 E-N=-2.484921329786D+03 KE= 4.958969020547D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.171019 29.026871 2 O -19.171009 29.026946 3 O -10.293869 15.889684 4 O -10.237352 15.880786 5 O -10.236733 15.893301 6 O -10.186351 15.889344 7 O -10.186320 15.884731 8 O -10.180542 15.882689 9 O -10.180344 15.889429 10 O -10.166754 15.876680 11 O -10.166318 15.885648 12 O -1.088551 2.282906 13 O -0.999256 2.769761 14 O -0.834932 1.400819 15 O -0.761524 1.694086 16 O -0.734908 1.527632 17 O -0.733652 1.491193 18 O -0.642718 1.913977 19 O -0.612645 1.578624 20 O -0.601939 1.576533 21 O -0.586153 1.389670 22 O -0.528910 1.257234 23 O -0.511763 1.105637 24 O -0.494487 1.027996 25 O -0.470134 1.358230 26 O -0.442876 1.030932 27 O -0.442660 1.608728 28 O -0.435554 1.694842 29 O -0.409519 1.400656 30 O -0.402978 1.221044 31 O -0.388638 1.879228 32 O -0.383092 1.236111 33 O -0.371932 1.410185 34 O -0.356182 1.338393 35 O -0.347611 2.492583 36 O -0.325324 1.443960 37 O -0.316970 1.394659 38 O -0.313957 1.827545 39 O -0.281170 1.461390 40 O -0.200391 1.317241 41 O -0.182034 1.790547 42 V -0.004079 1.463736 43 V 0.021232 1.631736 44 V 0.080102 0.953668 45 V 0.106636 1.048054 46 V 0.112956 1.990764 47 V 0.121506 0.974350 48 V 0.123966 1.501802 49 V 0.131163 1.367915 50 V 0.140485 1.272388 51 V 0.146876 1.233369 52 V 0.163753 1.868667 53 V 0.167397 1.746664 54 V 0.175079 1.310463 55 V 0.192189 1.262033 56 V 0.192763 1.924046 57 V 0.203036 1.249371 58 V 0.227700 1.246699 59 V 0.235963 1.179951 60 V 0.246196 1.431800 61 V 0.252197 1.459182 62 V 0.303107 1.706476 63 V 0.325026 1.471273 64 V 0.331499 1.997346 65 V 0.368158 2.436512 66 V 0.439665 2.002257 67 V 0.468539 1.794743 68 V 0.488279 1.810469 69 V 0.490583 1.632305 70 V 0.512001 2.141159 71 V 0.528173 1.928410 72 V 0.542855 2.474702 73 V 0.545170 1.993470 74 V 0.553285 1.888233 75 V 0.559148 2.227901 76 V 0.577817 2.097732 77 V 0.603961 2.297293 78 V 0.618573 2.021250 79 V 0.649441 2.503451 80 V 0.649795 2.001078 81 V 0.675449 2.478961 82 V 0.694028 2.460462 83 V 0.713073 2.487294 84 V 0.719228 2.403429 85 V 0.751330 2.578588 86 V 0.765103 2.591719 87 V 0.776495 2.219936 88 V 0.801594 2.606513 89 V 0.806462 2.460858 90 V 0.815856 2.594379 91 V 0.834389 2.482856 92 V 0.849660 2.737475 93 V 0.855195 2.322507 94 V 0.858472 2.757836 95 V 0.881464 2.621565 96 V 0.884296 2.724585 97 V 0.891686 2.836908 98 V 0.893414 2.457613 99 V 0.897745 2.568228 100 V 0.912344 2.687565 101 V 0.927734 2.626209 102 V 0.944563 2.569804 103 V 0.953699 2.689490 104 V 0.998523 2.255690 105 V 1.025544 2.495002 106 V 1.027257 2.846269 107 V 1.041012 2.247197 108 V 1.091303 3.173966 109 V 1.100996 2.911345 110 V 1.132099 2.476078 111 V 1.178927 3.068381 112 V 1.180188 2.671180 113 V 1.221994 2.492726 114 V 1.240344 2.468773 115 V 1.276987 2.607032 116 V 1.298305 2.590501 117 V 1.378492 2.767404 118 V 1.385509 2.688662 119 V 1.419831 2.556822 120 V 1.423416 2.607815 121 V 1.445099 2.627470 122 V 1.482089 2.619890 123 V 1.487118 2.842983 124 V 1.522036 2.792252 125 V 1.530059 2.749167 126 V 1.604284 2.762157 127 V 1.650015 2.774337 128 V 1.672591 2.876958 129 V 1.705093 2.897859 130 V 1.732917 2.927353 131 V 1.778854 3.073229 132 V 1.783769 2.966490 133 V 1.790018 3.070795 134 V 1.864637 3.097502 135 V 1.866987 3.263763 136 V 1.899479 3.198935 137 V 1.916718 3.450345 138 V 1.929389 3.795466 139 V 1.964220 3.379221 140 V 1.982591 3.541837 141 V 1.987358 3.400125 142 V 2.007593 3.392859 143 V 2.029830 3.527569 144 V 2.038616 3.439575 145 V 2.042101 3.773584 146 V 2.108910 3.506162 147 V 2.131788 3.529316 148 V 2.148341 3.680898 149 V 2.172650 3.693053 150 V 2.206541 3.471394 151 V 2.239929 3.500046 152 V 2.253995 3.609724 153 V 2.266295 3.504068 154 V 2.297060 3.557546 155 V 2.312906 3.959492 156 V 2.330620 3.608787 157 V 2.379907 3.753083 158 V 2.410366 3.714071 159 V 2.420028 3.874032 160 V 2.441446 3.911614 161 V 2.466786 3.869325 162 V 2.475152 3.890725 163 V 2.527860 3.945855 164 V 2.546114 3.989448 165 V 2.600578 4.307637 166 V 2.648519 4.488960 167 V 2.668304 4.239456 168 V 2.691145 4.235419 169 V 2.700355 4.321846 170 V 2.708941 4.390550 171 V 2.734120 4.266815 172 V 2.760981 4.350778 173 V 2.844977 4.535605 174 V 2.858200 4.629561 175 V 2.875587 4.588193 176 V 2.954295 4.797832 177 V 3.127896 4.889862 178 V 3.159909 4.876944 179 V 4.018485 10.854308 180 V 4.145739 10.716700 181 V 4.151750 10.158528 182 V 4.244118 10.333960 183 V 4.275882 10.290629 184 V 4.373694 10.565280 185 V 4.415038 10.407300 186 V 4.463245 10.402568 187 V 4.500217 10.433568 188 V 4.675281 10.789932 189 V 4.919522 11.782598 Total kinetic energy from orbitals= 4.958969020547D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 189.763 -0.004 177.951 -6.640 0.029 128.152 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022468876 0.000106189 -0.021355924 2 8 -0.006911098 0.016746016 -0.001237567 3 6 -0.012414785 -0.017966520 0.014166997 4 6 -0.012281366 0.017967172 0.013939886 5 1 -0.001089345 -0.000024508 0.008083024 6 1 -0.007489302 -0.000009189 -0.001890285 7 1 -0.004177039 0.005899803 -0.009938963 8 1 -0.004231347 -0.005927469 -0.009852098 9 8 -0.006914378 -0.016799628 -0.001145270 10 6 -0.011900410 0.005160316 0.002763809 11 6 0.021294179 -0.025643121 -0.001199476 12 6 0.021310292 0.025631191 -0.001159888 13 6 -0.011912928 -0.005149953 0.002740100 14 6 -0.000542031 -0.008971479 0.013026103 15 6 -0.000510464 0.008991456 0.013026538 16 1 0.004463905 -0.000137296 -0.000320170 17 1 -0.001023232 0.001787818 -0.001859629 18 1 -0.001037027 -0.001778601 -0.001856035 19 1 0.004474108 0.000135371 -0.000318812 20 1 0.008947477 0.000251246 -0.003043409 21 1 -0.004696698 -0.001810009 -0.004774210 22 1 -0.004715121 0.001806625 -0.004759892 23 1 0.008887731 -0.000265428 -0.003034829 ------------------------------------------------------------------- Cartesian Forces: Max 0.025643121 RMS 0.009929035 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018249038 RMS 0.003906219 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03188 0.00104 0.00117 0.00357 0.00533 Eigenvalues --- 0.01044 0.01093 0.01170 0.01202 0.01480 Eigenvalues --- 0.01519 0.01783 0.02009 0.02037 0.02408 Eigenvalues --- 0.02995 0.03039 0.03443 0.03801 0.03895 Eigenvalues --- 0.04866 0.05230 0.05453 0.05862 0.05984 Eigenvalues --- 0.06180 0.06293 0.06835 0.07288 0.07475 Eigenvalues --- 0.09090 0.09360 0.09415 0.10743 0.11400 Eigenvalues --- 0.11783 0.12039 0.13424 0.16068 0.16733 Eigenvalues --- 0.21234 0.22841 0.24060 0.24745 0.26995 Eigenvalues --- 0.27366 0.28818 0.29861 0.30052 0.30646 Eigenvalues --- 0.31561 0.32570 0.33410 0.34199 0.34983 Eigenvalues --- 0.35028 0.35160 0.36040 0.36147 0.36189 Eigenvalues --- 0.42394 0.45082 0.46403 Eigenvectors required to have negative eigenvalues: R12 R9 D18 D22 D24 1 -0.48706 -0.45459 0.25073 -0.23317 0.19605 D23 D34 D14 D11 R13 1 -0.18187 -0.18157 0.16599 0.16277 -0.15090 RFO step: Lambda0=3.987000598D-04 Lambda=-1.88766568D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.707 Iteration 1 RMS(Cart)= 0.02935119 RMS(Int)= 0.00048594 Iteration 2 RMS(Cart)= 0.00038708 RMS(Int)= 0.00025986 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00025986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74671 -0.01244 0.00000 -0.03669 -0.03663 2.71008 R2 2.07520 -0.00173 0.00000 0.00125 0.00125 2.07645 R3 2.07342 -0.00267 0.00000 -0.00064 -0.00064 2.07279 R4 2.74734 -0.01204 0.00000 -0.03654 -0.03642 2.71092 R5 2.66940 -0.01013 0.00000 -0.02730 -0.02733 2.64207 R6 4.45306 0.00451 0.00000 0.05734 0.05741 4.51047 R7 2.60652 0.00348 0.00000 0.00461 0.00482 2.61134 R8 2.02515 0.00054 0.00000 0.00256 0.00272 2.02787 R9 4.15740 0.00525 0.00000 0.09853 0.09891 4.25631 R10 2.02543 0.00009 0.00000 0.00232 0.00233 2.02776 R11 2.66892 -0.00773 0.00000 -0.02560 -0.02558 2.64334 R12 4.15740 0.00710 0.00000 0.10960 0.11008 4.26748 R13 4.37853 0.00608 0.00000 0.12095 0.12047 4.49900 R14 4.37892 0.00813 0.00000 0.13146 0.13123 4.51015 R15 2.59031 0.01825 0.00000 0.01779 0.01771 2.60801 R16 2.84667 0.00240 0.00000 0.00899 0.00897 2.85564 R17 2.06068 -0.00081 0.00000 -0.00173 -0.00173 2.05895 R18 2.70037 -0.01705 0.00000 -0.02797 -0.02810 2.67227 R19 2.05113 0.00162 0.00000 0.00359 0.00359 2.05472 R20 2.59034 0.01822 0.00000 0.01818 0.01813 2.60847 R21 2.05117 0.00161 0.00000 0.00355 0.00355 2.05472 R22 2.84665 0.00223 0.00000 0.00877 0.00848 2.85513 R23 2.06068 -0.00081 0.00000 -0.00173 -0.00173 2.05895 R24 2.91062 0.00462 0.00000 0.02030 0.02011 2.93074 R25 2.09528 -0.00583 0.00000 -0.01557 -0.01559 2.07969 R26 2.09919 -0.00691 0.00000 -0.01560 -0.01560 2.08359 R27 2.09921 -0.00691 0.00000 -0.01551 -0.01551 2.08370 R28 2.09515 -0.00887 0.00000 -0.01720 -0.01720 2.07796 A1 1.89042 0.00082 0.00000 0.01525 0.01487 1.90529 A2 1.89682 0.00158 0.00000 0.01206 0.01200 1.90883 A3 1.85914 0.00516 0.00000 0.01251 0.01237 1.87151 A4 2.02426 -0.00621 0.00000 -0.05886 -0.05876 1.96550 A5 1.88985 0.00013 0.00000 0.01430 0.01389 1.90373 A6 1.89662 -0.00052 0.00000 0.01017 0.01001 1.90663 A7 1.86884 -0.00064 0.00000 -0.00140 -0.00113 1.86771 A8 1.54640 0.00297 0.00000 0.02080 0.02062 1.56702 A9 1.58967 -0.00214 0.00000 -0.02358 -0.02357 1.56610 A10 1.91378 -0.00114 0.00000 -0.00424 -0.00444 1.90934 A11 1.94396 0.00621 0.00000 0.04100 0.04064 1.98460 A12 1.78196 0.00394 0.00000 0.02679 0.02660 1.80856 A13 2.34315 -0.00637 0.00000 -0.04994 -0.04995 2.29319 A14 1.88204 -0.00044 0.00000 -0.00685 -0.00671 1.87534 A15 2.34221 -0.00602 0.00000 -0.05043 -0.05066 2.29155 A16 1.91415 -0.00228 0.00000 -0.00569 -0.00584 1.90831 A17 1.88186 -0.00144 0.00000 -0.01025 -0.01031 1.87155 A18 1.94435 0.00645 0.00000 0.04106 0.04056 1.98491 A19 1.78243 0.00655 0.00000 0.03591 0.03581 1.81824 A20 1.86866 -0.00111 0.00000 -0.00134 -0.00116 1.86750 A21 1.65054 0.00529 0.00000 0.03831 0.03804 1.68858 A22 1.65893 -0.00172 0.00000 -0.01744 -0.01735 1.64158 A23 1.70256 -0.00033 0.00000 0.00698 0.00746 1.71002 A24 1.52898 0.00326 0.00000 0.02469 0.02484 1.55382 A25 2.10967 -0.00198 0.00000 -0.02481 -0.02478 2.08489 A26 1.37407 0.00153 0.00000 0.02354 0.02386 1.39793 A27 2.11733 -0.00004 0.00000 -0.00571 -0.00563 2.11171 A28 2.11579 -0.00114 0.00000 -0.01562 -0.01604 2.09975 A29 1.99893 -0.00001 0.00000 0.01123 0.01111 2.01004 A30 2.06376 -0.00006 0.00000 0.00266 0.00247 2.06623 A31 2.12692 -0.00139 0.00000 -0.01542 -0.01542 2.11150 A32 2.07681 0.00108 0.00000 0.00900 0.00891 2.08573 A33 2.06382 -0.00011 0.00000 0.00241 0.00224 2.06606 A34 2.07682 0.00113 0.00000 0.00924 0.00909 2.08591 A35 2.12691 -0.00146 0.00000 -0.01575 -0.01576 2.11115 A36 1.65046 0.00534 0.00000 0.03935 0.03907 1.68953 A37 1.65886 -0.00195 0.00000 -0.01749 -0.01748 1.64138 A38 1.70250 -0.00078 0.00000 0.00477 0.00528 1.70778 A39 1.52942 0.00261 0.00000 0.02328 0.02351 1.55293 A40 2.10937 -0.00163 0.00000 -0.02304 -0.02319 2.08619 A41 1.37367 0.00120 0.00000 0.02202 0.02232 1.39598 A42 2.11736 -0.00015 0.00000 -0.00507 -0.00490 2.11246 A43 2.11584 -0.00148 0.00000 -0.01569 -0.01612 2.09972 A44 1.99893 0.00065 0.00000 0.01106 0.01092 2.00985 A45 1.97544 -0.00094 0.00000 -0.00495 -0.00505 1.97039 A46 1.92101 -0.00037 0.00000 -0.00488 -0.00477 1.91623 A47 1.87663 0.00014 0.00000 0.00171 0.00169 1.87832 A48 1.93032 0.00060 0.00000 0.00746 0.00736 1.93768 A49 1.91091 0.00033 0.00000 -0.00098 -0.00091 1.91000 A50 1.84409 0.00032 0.00000 0.00198 0.00200 1.84609 A51 1.97549 -0.00159 0.00000 -0.00524 -0.00535 1.97014 A52 1.87672 0.00102 0.00000 0.00373 0.00376 1.88047 A53 1.92080 -0.00176 0.00000 -0.00792 -0.00785 1.91295 A54 1.91097 0.00074 0.00000 -0.00014 -0.00009 1.91088 A55 1.93060 0.00221 0.00000 0.00972 0.00971 1.94031 A56 1.84378 -0.00056 0.00000 0.00008 0.00005 1.84383 A57 1.90695 0.00255 0.00000 0.02978 0.02966 1.93662 D1 2.04767 0.00370 0.00000 0.03606 0.03625 2.08392 D2 -2.65246 0.00238 0.00000 0.01780 0.01792 -2.63454 D3 -2.02245 -0.00245 0.00000 -0.01916 -0.01923 -2.04168 D4 -0.43940 -0.00376 0.00000 -0.03743 -0.03756 -0.47695 D5 0.01816 0.00048 0.00000 0.00544 0.00563 0.02379 D6 1.60121 -0.00083 0.00000 -0.01283 -0.01270 1.58852 D7 -0.01858 -0.00129 0.00000 -0.00840 -0.00867 -0.02725 D8 -2.04847 -0.00497 0.00000 -0.03965 -0.03992 -2.08839 D9 2.02217 0.00303 0.00000 0.01745 0.01748 2.03965 D10 -0.01110 0.00058 0.00000 -0.00026 -0.00031 -0.01141 D11 -2.79170 0.00494 0.00000 0.03996 0.04087 -2.75084 D12 1.98119 0.00155 0.00000 0.00336 0.00332 1.98451 D13 -1.56217 -0.00186 0.00000 -0.01477 -0.01465 -1.57682 D14 1.94041 0.00250 0.00000 0.02545 0.02653 1.96694 D15 0.43011 -0.00089 0.00000 -0.01115 -0.01102 0.41910 D16 -1.83035 0.00202 0.00000 0.01334 0.01367 -1.81669 D17 0.03816 0.00145 0.00000 0.01266 0.01290 0.05105 D18 -2.66498 0.00167 0.00000 0.02169 0.02111 -2.64387 D19 -0.00072 -0.00139 0.00000 -0.00507 -0.00514 -0.00586 D20 1.92687 0.00442 0.00000 0.02887 0.02853 1.95540 D21 -0.00045 0.00017 0.00000 0.00007 0.00016 -0.00030 D22 2.66381 -0.00289 0.00000 -0.02670 -0.02610 2.63770 D23 -1.69179 0.00292 0.00000 0.00725 0.00758 -1.68421 D24 1.69125 -0.00215 0.00000 -0.00403 -0.00434 1.68691 D25 -1.92767 -0.00521 0.00000 -0.03080 -0.03060 -1.95827 D26 -0.00008 0.00060 0.00000 0.00315 0.00308 0.00300 D27 -3.03426 0.00103 0.00000 0.00932 0.00945 -3.02482 D28 -0.90429 0.00141 0.00000 0.00763 0.00763 -0.89666 D29 1.11335 0.00158 0.00000 0.01638 0.01629 1.12964 D30 -1.01869 0.00138 0.00000 0.01418 0.01402 -1.00467 D31 1.11128 0.00176 0.00000 0.01248 0.01220 1.12349 D32 3.12893 0.00193 0.00000 0.02124 0.02086 -3.13339 D33 0.01224 0.00161 0.00000 0.00829 0.00844 0.02068 D34 2.79224 -0.00379 0.00000 -0.03592 -0.03716 2.75508 D35 -1.98022 0.00095 0.00000 0.00463 0.00494 -1.97529 D36 1.01887 -0.00242 0.00000 -0.01950 -0.01941 0.99945 D37 -1.11110 -0.00294 0.00000 -0.01701 -0.01672 -1.12782 D38 -3.12877 -0.00255 0.00000 -0.02631 -0.02591 3.12850 D39 3.03500 -0.00254 0.00000 -0.01342 -0.01366 3.02135 D40 0.90504 -0.00306 0.00000 -0.01093 -0.01097 0.89407 D41 -1.11264 -0.00267 0.00000 -0.02022 -0.02016 -1.13279 D42 -1.16844 0.00200 0.00000 0.01451 0.01479 -1.15365 D43 1.78172 -0.00009 0.00000 -0.00715 -0.00698 1.77473 D44 -1.62938 0.00339 0.00000 0.03195 0.03186 -1.59752 D45 1.32077 0.00130 0.00000 0.01029 0.01008 1.33086 D46 0.55493 0.00328 0.00000 0.01692 0.01700 0.57192 D47 -2.77810 0.00118 0.00000 -0.00473 -0.00478 -2.78288 D48 -2.94323 -0.00073 0.00000 -0.01490 -0.01435 -2.95757 D49 0.00693 -0.00283 0.00000 -0.03655 -0.03612 -0.02919 D50 1.18944 0.00168 0.00000 0.01551 0.01518 1.20462 D51 -2.98086 0.00232 0.00000 0.01463 0.01430 -2.96656 D52 -0.98072 0.00130 0.00000 0.01269 0.01237 -0.96836 D53 1.35328 -0.00050 0.00000 -0.00788 -0.00764 1.34564 D54 -2.81702 0.00014 0.00000 -0.00875 -0.00852 -2.82554 D55 -0.81688 -0.00088 0.00000 -0.01070 -0.01045 -0.82734 D56 -0.52926 -0.00349 0.00000 -0.01788 -0.01791 -0.54718 D57 1.58362 -0.00285 0.00000 -0.01876 -0.01879 1.56483 D58 -2.69942 -0.00387 0.00000 -0.02070 -0.02073 -2.72015 D59 2.94662 0.00049 0.00000 0.01686 0.01693 2.96355 D60 -1.22368 0.00112 0.00000 0.01598 0.01605 -1.20763 D61 0.77646 0.00011 0.00000 0.01404 0.01411 0.79057 D62 -0.00012 0.00047 0.00000 0.00255 0.00252 0.00240 D63 2.95599 -0.00229 0.00000 -0.02329 -0.02377 2.93222 D64 -2.95590 0.00278 0.00000 0.02629 0.02669 -2.92921 D65 0.00021 0.00001 0.00000 0.00046 0.00040 0.00061 D66 1.16849 -0.00229 0.00000 -0.01492 -0.01525 1.15324 D67 1.62953 -0.00352 0.00000 -0.03165 -0.03168 1.59785 D68 -0.55474 -0.00332 0.00000 -0.01804 -0.01811 -0.57285 D69 2.94317 -0.00013 0.00000 0.01251 0.01193 2.95510 D70 -1.78202 0.00026 0.00000 0.00884 0.00862 -1.77340 D71 -1.32097 -0.00096 0.00000 -0.00790 -0.00782 -1.32879 D72 2.77794 -0.00076 0.00000 0.00571 0.00576 2.78370 D73 -0.00734 0.00242 0.00000 0.03626 0.03580 0.02846 D74 -1.18942 -0.00292 0.00000 -0.02373 -0.02338 -1.21280 D75 0.98049 -0.00311 0.00000 -0.02133 -0.02108 0.95940 D76 2.98105 -0.00285 0.00000 -0.02057 -0.02025 2.96080 D77 -1.35381 -0.00010 0.00000 0.00099 0.00070 -1.35311 D78 0.81610 -0.00029 0.00000 0.00339 0.00300 0.81910 D79 2.81666 -0.00002 0.00000 0.00415 0.00383 2.82049 D80 0.52914 0.00215 0.00000 0.01097 0.01098 0.54012 D81 2.69905 0.00197 0.00000 0.01337 0.01328 2.71233 D82 -1.58357 0.00223 0.00000 0.01413 0.01411 -1.56946 D83 -2.94650 -0.00124 0.00000 -0.02257 -0.02261 -2.96911 D84 -0.77659 -0.00142 0.00000 -0.02017 -0.02031 -0.79690 D85 1.22397 -0.00116 0.00000 -0.01941 -0.01948 1.20449 D86 0.00003 0.00092 0.00000 0.00504 0.00503 0.00506 D87 -2.09339 0.00016 0.00000 0.00382 0.00382 -2.08956 D88 2.16485 -0.00088 0.00000 -0.00180 -0.00184 2.16301 D89 -2.16479 0.00164 0.00000 0.00940 0.00942 -2.15537 D90 2.02498 0.00088 0.00000 0.00819 0.00821 2.03319 D91 0.00002 -0.00016 0.00000 0.00256 0.00255 0.00257 D92 2.09326 0.00072 0.00000 0.00327 0.00325 2.09652 D93 -0.00015 -0.00005 0.00000 0.00206 0.00205 0.00189 D94 -2.02511 -0.00108 0.00000 -0.00357 -0.00362 -2.02872 D95 -0.75455 -0.00045 0.00000 -0.01330 -0.01340 -0.76796 D96 1.44119 -0.00149 0.00000 -0.01786 -0.01810 1.42309 D97 -2.77570 -0.00061 0.00000 -0.01398 -0.01413 -2.78984 Item Value Threshold Converged? Maximum Force 0.018249 0.000450 NO RMS Force 0.003906 0.000300 NO Maximum Displacement 0.115661 0.001800 NO RMS Displacement 0.029433 0.001200 NO Predicted change in Energy=-9.521616D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.168664 -0.267805 -0.014870 2 8 0 -1.496995 -1.419646 -0.542889 3 6 0 -0.446695 -0.951832 -1.338356 4 6 0 -0.449741 0.430023 -1.336340 5 1 0 -3.213484 -0.271993 -0.355038 6 1 0 -2.081072 -0.265042 1.078495 7 1 0 -0.113459 -1.659545 -2.072959 8 1 0 -0.118949 1.139980 -2.069796 9 8 0 -1.507627 0.889739 -0.545032 10 6 0 1.400925 1.101479 -0.230045 11 6 0 2.314718 0.444833 -1.029091 12 6 0 2.313591 -0.969270 -1.029436 13 6 0 1.396596 -1.624760 -0.232695 14 6 0 0.950142 -1.037726 1.085939 15 6 0 0.956330 0.513137 1.088944 16 1 0 1.255341 2.176586 -0.330396 17 1 0 2.882318 0.980039 -1.786472 18 1 0 2.880745 -1.505183 -1.786654 19 1 0 1.247777 -2.699198 -0.335425 20 1 0 -0.043833 -1.429042 1.350583 21 1 0 1.646115 0.876684 1.868600 22 1 0 1.635698 -1.408844 1.865674 23 1 0 -0.031967 0.913702 1.357180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434113 0.000000 3 C 2.276990 1.398123 0.000000 4 C 2.277706 2.268828 1.381860 0.000000 5 H 1.098808 2.073337 3.014003 3.015635 0.000000 6 H 1.096872 2.074401 2.997338 2.995962 1.826861 7 H 3.224367 2.076738 1.073101 2.240979 3.806140 8 H 3.225820 3.283618 2.240112 1.073043 3.809227 9 O 1.434555 2.309410 2.268550 1.398796 2.072599 10 C 3.829256 3.853814 2.976263 2.258252 4.816099 11 C 4.651582 4.271046 3.109939 2.781520 5.615087 12 C 4.648872 3.867834 2.777574 3.112590 5.611556 13 C 3.820975 2.917389 2.252341 2.974747 4.806014 14 C 3.395808 2.964359 2.799239 3.159334 4.471973 15 C 3.404977 3.523824 3.163289 2.804629 4.482060 16 H 4.218816 4.533585 3.701339 2.640020 5.095737 17 H 5.496191 5.146200 3.874954 3.407015 6.385561 18 H 5.492436 4.551799 3.402797 3.878136 6.380431 19 H 4.205532 3.035469 2.632564 3.698029 5.078834 20 H 2.779899 2.386840 2.760511 3.292482 3.780818 21 H 4.405661 4.579034 4.243570 3.855354 5.466235 22 H 4.394495 3.951589 3.848510 4.240681 5.453307 23 H 2.800706 3.346802 3.304260 2.768308 3.802580 6 7 8 9 10 6 H 0.000000 7 H 3.968350 0.000000 8 H 3.966832 2.799532 0.000000 9 O 2.073210 3.282851 2.077487 0.000000 10 C 3.962822 3.648691 2.386668 2.933210 0.000000 11 C 4.926339 3.378478 2.736610 3.878476 1.380100 12 C 4.924670 2.730567 3.383569 4.276946 2.399997 13 C 3.957552 2.380766 3.649055 3.854188 2.726243 14 C 3.128156 3.390655 3.980456 3.523608 2.551708 15 C 3.135520 3.982791 3.395114 2.980401 1.511139 16 H 4.367857 4.430129 2.447190 3.055492 1.089551 17 H 5.864598 4.003019 3.018851 4.562998 2.152148 18 H 5.862308 3.011819 4.009392 5.151221 3.377512 19 H 4.359532 2.439850 4.428913 4.529531 3.805220 20 H 2.362047 3.432000 4.278377 3.333585 3.315003 21 H 3.977402 5.006440 4.323857 3.971382 2.124843 22 H 3.967659 4.316854 5.006318 4.579899 3.278548 23 H 2.380322 4.288834 3.435540 2.407604 2.146560 11 12 13 14 15 11 C 0.000000 12 C 1.414104 0.000000 13 C 2.400086 1.380342 0.000000 14 C 2.921199 2.517636 1.510868 0.000000 15 C 2.517132 2.920140 2.551698 1.550878 0.000000 16 H 2.146957 3.391896 3.805224 3.525756 2.207033 17 H 1.087309 2.167109 3.377362 4.006922 3.492198 18 H 2.167222 1.087311 2.152159 3.492496 4.005752 19 H 3.391824 2.147152 1.089549 2.206660 3.526026 20 H 3.838883 3.381321 2.149397 1.100524 2.200191 21 H 3.005019 3.500240 3.276418 2.182178 1.102648 22 H 3.503834 3.005732 2.122955 1.102589 2.181482 23 H 3.379506 3.839683 3.318476 2.201405 1.099607 16 17 18 19 20 16 H 0.000000 17 H 2.489767 0.000000 18 H 4.279959 2.485223 0.000000 19 H 4.875792 4.279491 2.489643 0.000000 20 H 4.184984 4.920076 4.289663 2.474707 0.000000 21 H 2.584189 3.859849 4.534146 4.219399 2.905277 22 H 4.221695 4.538612 3.859912 2.580761 1.756859 23 H 2.469807 4.287191 4.921239 4.189952 2.342783 21 22 23 21 H 0.000000 22 H 2.285554 0.000000 23 H 1.754674 2.904117 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 -2.402912 -0.000676 0.354325 2 8 0 -1.738787 -1.154241 -0.179441 3 6 0 -0.696455 -0.689089 -0.986860 4 6 0 -0.697347 0.692771 -0.986616 5 1 0 -3.451365 -0.003676 0.025512 6 1 0 -2.303463 0.003360 1.446671 7 1 0 -0.372298 -1.398266 -1.724108 8 1 0 -0.373434 1.401266 -1.724543 9 8 0 -1.745878 1.155153 -0.184485 10 6 0 1.166242 1.362770 0.098669 11 6 0 2.070301 0.703673 -0.709380 12 6 0 2.066989 -0.710426 -0.707866 13 6 0 1.157678 -1.363459 0.099627 14 6 0 0.726458 -0.774032 1.422256 15 6 0 0.735071 0.776822 1.423168 16 1 0 1.021237 2.437972 -0.001502 17 1 0 2.630479 1.237017 -1.473570 18 1 0 2.625070 -1.248198 -1.470488 19 1 0 1.006096 -2.437796 -0.000080 20 1 0 -0.265192 -1.163458 1.698174 21 1 0 1.433830 1.140300 2.194823 22 1 0 1.419856 -1.145211 2.194996 23 1 0 -0.249640 1.179271 1.701581 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9125200 1.0561062 0.9843225 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.2122311671 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\exo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000712 -0.005348 0.000515 Ang= 0.62 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.484506515 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0092 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 0.008043585 0.000430614 -0.008597709 2 8 -0.004208805 0.005784824 -0.001085789 3 6 -0.003384662 -0.007783126 0.005990662 4 6 -0.004000239 0.007401387 0.005801608 5 1 -0.000773651 -0.000063853 0.003724671 6 1 -0.003337095 -0.000202005 -0.000471397 7 1 -0.003725340 0.003091103 -0.005754649 8 1 -0.003639323 -0.002930162 -0.005683836 9 8 -0.003169289 -0.005818061 -0.000875633 10 6 -0.004187950 0.001722279 0.000781590 11 6 0.009221495 -0.008024438 0.001102965 12 6 0.009198717 0.008009889 0.001176152 13 6 -0.004320976 -0.001593254 0.000582858 14 6 0.000161151 -0.003040462 0.005179073 15 6 0.000407373 0.003327843 0.004647260 16 1 0.002733496 0.000120470 0.000187798 17 1 -0.000791630 0.000709273 -0.000878371 18 1 -0.000794210 -0.000700785 -0.000876717 19 1 0.002807397 -0.000152799 0.000260479 20 1 0.003790704 -0.000331376 -0.001223705 21 1 -0.001371882 -0.000622612 -0.001591396 22 1 -0.001589189 0.000609223 -0.001407541 23 1 0.002930324 0.000056030 -0.000988373 ------------------------------------------------------------------- Cartesian Forces: Max 0.009221495 RMS 0.003904019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006380141 RMS 0.001569506 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03214 0.00103 0.00117 0.00358 0.00533 Eigenvalues --- 0.01044 0.01094 0.01175 0.01202 0.01459 Eigenvalues --- 0.01517 0.01780 0.02006 0.02035 0.02408 Eigenvalues --- 0.02994 0.03024 0.03437 0.03795 0.03889 Eigenvalues --- 0.04832 0.05088 0.05448 0.05865 0.05973 Eigenvalues --- 0.06141 0.06302 0.06846 0.07271 0.07476 Eigenvalues --- 0.09078 0.09363 0.09422 0.10738 0.11392 Eigenvalues --- 0.11778 0.12033 0.13421 0.16068 0.16744 Eigenvalues --- 0.21230 0.22839 0.24057 0.24739 0.26989 Eigenvalues --- 0.27363 0.28809 0.29854 0.30051 0.30646 Eigenvalues --- 0.31562 0.32570 0.33405 0.34189 0.34981 Eigenvalues --- 0.35027 0.35146 0.36055 0.36147 0.36187 Eigenvalues --- 0.42396 0.45076 0.46299 Eigenvectors required to have negative eigenvalues: R12 R9 D18 D22 D24 1 0.49349 0.45872 -0.24292 0.22462 -0.18978 D34 D23 D14 D11 R13 1 0.18725 0.17550 -0.17040 -0.16592 0.15467 RFO step: Lambda0=1.268028097D-05 Lambda=-6.07703028D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.911 Iteration 1 RMS(Cart)= 0.02744171 RMS(Int)= 0.00059883 Iteration 2 RMS(Cart)= 0.00041344 RMS(Int)= 0.00034964 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00034964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71008 -0.00379 0.00000 -0.01545 -0.01566 2.69442 R2 2.07645 -0.00042 0.00000 0.00136 0.00136 2.07780 R3 2.07279 -0.00074 0.00000 0.00105 0.00105 2.07384 R4 2.71092 -0.00370 0.00000 -0.01627 -0.01643 2.69448 R5 2.64207 -0.00290 0.00000 -0.00956 -0.00935 2.63272 R6 4.51047 0.00248 0.00000 0.07952 0.07963 4.59011 R7 2.61134 0.00172 0.00000 0.00513 0.00543 2.61676 R8 2.02787 0.00022 0.00000 0.00391 0.00395 2.03181 R9 4.25631 0.00315 0.00000 0.07964 0.07953 4.33584 R10 2.02776 0.00010 0.00000 0.00380 0.00372 2.03147 R11 2.64334 -0.00207 0.00000 -0.01040 -0.01028 2.63306 R12 4.26748 0.00399 0.00000 0.08184 0.08165 4.34913 R13 4.49900 0.00397 0.00000 0.15919 0.15918 4.65817 R14 4.51015 0.00495 0.00000 0.16229 0.16264 4.67279 R15 2.60801 0.00638 0.00000 0.00844 0.00847 2.61648 R16 2.85564 0.00098 0.00000 0.00569 0.00566 2.86130 R17 2.05895 -0.00026 0.00000 -0.00074 -0.00074 2.05821 R18 2.67227 -0.00533 0.00000 -0.00911 -0.00908 2.66319 R19 2.05472 0.00055 0.00000 0.00166 0.00166 2.05638 R20 2.60847 0.00636 0.00000 0.00836 0.00836 2.61683 R21 2.05472 0.00054 0.00000 0.00164 0.00164 2.05636 R22 2.85513 0.00089 0.00000 0.00549 0.00517 2.86030 R23 2.05895 -0.00026 0.00000 -0.00066 -0.00066 2.05829 R24 2.93074 0.00193 0.00000 0.01191 0.01182 2.94256 R25 2.07969 -0.00175 0.00000 -0.00807 -0.00818 2.07150 R26 2.08359 -0.00219 0.00000 -0.00645 -0.00645 2.07714 R27 2.08370 -0.00219 0.00000 -0.00642 -0.00642 2.07728 R28 2.07796 -0.00285 0.00000 -0.00671 -0.00671 2.07125 A1 1.90529 0.00045 0.00000 0.00957 0.00940 1.91470 A2 1.90883 0.00070 0.00000 0.00645 0.00655 1.91538 A3 1.87151 0.00165 0.00000 0.00533 0.00506 1.87656 A4 1.96550 -0.00288 0.00000 -0.03811 -0.03809 1.92741 A5 1.90373 0.00031 0.00000 0.01019 0.01000 1.91374 A6 1.90663 -0.00002 0.00000 0.00860 0.00874 1.91536 A7 1.86771 -0.00006 0.00000 0.00004 0.00030 1.86801 A8 1.56702 0.00140 0.00000 0.01048 0.01030 1.57733 A9 1.56610 -0.00132 0.00000 -0.02827 -0.02816 1.53794 A10 1.90934 -0.00051 0.00000 -0.00340 -0.00367 1.90567 A11 1.98460 0.00256 0.00000 0.01834 0.01650 2.00110 A12 1.80856 0.00183 0.00000 0.02760 0.02750 1.83606 A13 2.29319 -0.00289 0.00000 -0.04562 -0.04608 2.24711 A14 1.87534 -0.00021 0.00000 -0.00593 -0.00582 1.86952 A15 2.29155 -0.00280 0.00000 -0.04612 -0.04677 2.24478 A16 1.90831 -0.00088 0.00000 -0.00280 -0.00304 1.90527 A17 1.87155 -0.00068 0.00000 -0.00628 -0.00628 1.86527 A18 1.98491 0.00256 0.00000 0.01822 0.01653 2.00143 A19 1.81824 0.00291 0.00000 0.02605 0.02600 1.84425 A20 1.86750 -0.00023 0.00000 0.00024 0.00051 1.86801 A21 1.68858 0.00253 0.00000 0.02974 0.02952 1.71810 A22 1.64158 -0.00082 0.00000 -0.01013 -0.00995 1.63163 A23 1.71002 0.00007 0.00000 0.01749 0.01772 1.72773 A24 1.55382 0.00169 0.00000 0.02147 0.02169 1.57551 A25 2.08489 -0.00103 0.00000 -0.01982 -0.01993 2.06496 A26 1.39793 0.00093 0.00000 0.03233 0.03265 1.43058 A27 2.11171 -0.00018 0.00000 -0.00756 -0.00766 2.10405 A28 2.09975 -0.00070 0.00000 -0.01434 -0.01485 2.08491 A29 2.01004 0.00018 0.00000 0.00784 0.00767 2.01771 A30 2.06623 -0.00011 0.00000 0.00112 0.00106 2.06729 A31 2.11150 -0.00065 0.00000 -0.00983 -0.00990 2.10159 A32 2.08573 0.00054 0.00000 0.00444 0.00430 2.09003 A33 2.06606 -0.00010 0.00000 0.00094 0.00083 2.06689 A34 2.08591 0.00054 0.00000 0.00446 0.00433 2.09024 A35 2.11115 -0.00069 0.00000 -0.00977 -0.00982 2.10133 A36 1.68953 0.00254 0.00000 0.03052 0.03027 1.71980 A37 1.64138 -0.00090 0.00000 -0.01098 -0.01087 1.63051 A38 1.70778 -0.00009 0.00000 0.01777 0.01807 1.72585 A39 1.55293 0.00144 0.00000 0.02248 0.02272 1.57565 A40 2.08619 -0.00092 0.00000 -0.02066 -0.02080 2.06539 A41 1.39598 0.00082 0.00000 0.03218 0.03248 1.42847 A42 2.11246 -0.00017 0.00000 -0.00682 -0.00686 2.10560 A43 2.09972 -0.00082 0.00000 -0.01435 -0.01488 2.08484 A44 2.00985 0.00038 0.00000 0.00709 0.00687 2.01672 A45 1.97039 -0.00038 0.00000 -0.00253 -0.00247 1.96793 A46 1.91623 -0.00025 0.00000 -0.00546 -0.00550 1.91074 A47 1.87832 0.00008 0.00000 0.00182 0.00177 1.88009 A48 1.93768 0.00034 0.00000 0.00691 0.00685 1.94453 A49 1.91000 0.00011 0.00000 -0.00106 -0.00105 1.90895 A50 1.84609 0.00014 0.00000 0.00037 0.00045 1.84654 A51 1.97014 -0.00055 0.00000 -0.00230 -0.00238 1.96776 A52 1.88047 0.00039 0.00000 0.00031 0.00036 1.88084 A53 1.91295 -0.00072 0.00000 -0.00292 -0.00292 1.91004 A54 1.91088 0.00025 0.00000 -0.00157 -0.00158 1.90930 A55 1.94031 0.00081 0.00000 0.00545 0.00550 1.94581 A56 1.84383 -0.00017 0.00000 0.00110 0.00108 1.84492 A57 1.93662 0.00142 0.00000 0.02118 0.02093 1.95754 D1 2.08392 0.00186 0.00000 0.04026 0.04030 2.12422 D2 -2.63454 0.00091 0.00000 0.01390 0.01400 -2.62053 D3 -2.04168 -0.00097 0.00000 0.00330 0.00331 -2.03838 D4 -0.47695 -0.00192 0.00000 -0.02306 -0.02299 -0.49995 D5 0.02379 0.00033 0.00000 0.02006 0.02030 0.04409 D6 1.58852 -0.00062 0.00000 -0.00630 -0.00600 1.58252 D7 -0.02725 -0.00068 0.00000 -0.01925 -0.01952 -0.04677 D8 -2.08839 -0.00230 0.00000 -0.03903 -0.03913 -2.12752 D9 2.03965 0.00108 0.00000 -0.00391 -0.00394 2.03571 D10 -0.01141 0.00017 0.00000 -0.01339 -0.01345 -0.02486 D11 -2.75084 0.00264 0.00000 0.05907 0.06016 -2.69067 D12 1.98451 0.00062 0.00000 -0.00792 -0.00795 1.97656 D13 -1.57682 -0.00089 0.00000 -0.01570 -0.01560 -1.59242 D14 1.96694 0.00157 0.00000 0.05677 0.05801 2.02495 D15 0.41910 -0.00044 0.00000 -0.01023 -0.01010 0.40900 D16 -1.81669 0.00081 0.00000 0.01500 0.01517 -1.80152 D17 0.05105 0.00075 0.00000 0.01513 0.01539 0.06644 D18 -2.64387 0.00123 0.00000 0.06658 0.06533 -2.57854 D19 -0.00586 -0.00060 0.00000 0.00141 0.00135 -0.00451 D20 1.95540 0.00202 0.00000 0.02719 0.02695 1.98235 D21 -0.00030 0.00008 0.00000 0.00019 0.00030 0.00000 D22 2.63770 -0.00175 0.00000 -0.06499 -0.06367 2.57403 D23 -1.68421 0.00087 0.00000 -0.03921 -0.03808 -1.72229 D24 1.68691 -0.00055 0.00000 0.03910 0.03804 1.72496 D25 -1.95827 -0.00237 0.00000 -0.02608 -0.02593 -1.98420 D26 0.00300 0.00025 0.00000 -0.00030 -0.00033 0.00266 D27 -3.02482 0.00045 0.00000 0.00615 0.00642 -3.01840 D28 -0.89666 0.00051 0.00000 0.00198 0.00210 -0.89456 D29 1.12964 0.00072 0.00000 0.00974 0.00962 1.13926 D30 -1.00467 0.00064 0.00000 0.01267 0.01266 -0.99201 D31 1.12349 0.00070 0.00000 0.00850 0.00835 1.13183 D32 -3.13339 0.00091 0.00000 0.01626 0.01586 -3.11754 D33 0.02068 0.00077 0.00000 0.01117 0.01132 0.03200 D34 2.75508 -0.00221 0.00000 -0.06077 -0.06200 2.69308 D35 -1.97529 0.00047 0.00000 0.00657 0.00679 -1.96850 D36 0.99945 -0.00108 0.00000 -0.01234 -0.01229 0.98717 D37 -1.12782 -0.00114 0.00000 -0.00745 -0.00722 -1.13504 D38 3.12850 -0.00118 0.00000 -0.01611 -0.01570 3.11280 D39 3.02135 -0.00101 0.00000 -0.00605 -0.00628 3.01506 D40 0.89407 -0.00107 0.00000 -0.00116 -0.00122 0.89285 D41 -1.13279 -0.00111 0.00000 -0.00982 -0.00969 -1.14249 D42 -1.15365 0.00100 0.00000 0.01234 0.01247 -1.14117 D43 1.77473 -0.00009 0.00000 -0.00984 -0.00982 1.76492 D44 -1.59752 0.00171 0.00000 0.02929 0.02936 -1.56816 D45 1.33086 0.00062 0.00000 0.00712 0.00707 1.33793 D46 0.57192 0.00158 0.00000 0.01734 0.01734 0.58926 D47 -2.78288 0.00049 0.00000 -0.00484 -0.00495 -2.78783 D48 -2.95757 -0.00049 0.00000 -0.02339 -0.02287 -2.98045 D49 -0.02919 -0.00158 0.00000 -0.04557 -0.04516 -0.07435 D50 1.20462 0.00074 0.00000 0.01064 0.01044 1.21506 D51 -2.96656 0.00098 0.00000 0.00744 0.00722 -2.95934 D52 -0.96836 0.00062 0.00000 0.00740 0.00720 -0.96116 D53 1.34564 -0.00031 0.00000 -0.00876 -0.00858 1.33706 D54 -2.82554 -0.00008 0.00000 -0.01196 -0.01180 -2.83734 D55 -0.82734 -0.00043 0.00000 -0.01200 -0.01183 -0.83917 D56 -0.54718 -0.00170 0.00000 -0.01678 -0.01676 -0.56394 D57 1.56483 -0.00147 0.00000 -0.01998 -0.01998 1.54485 D58 -2.72015 -0.00183 0.00000 -0.02001 -0.02001 -2.74016 D59 2.96355 0.00045 0.00000 0.02645 0.02656 2.99011 D60 -1.20763 0.00068 0.00000 0.02325 0.02334 -1.18429 D61 0.79057 0.00033 0.00000 0.02321 0.02331 0.81388 D62 0.00240 0.00018 0.00000 0.00058 0.00057 0.00297 D63 2.93222 -0.00122 0.00000 -0.02340 -0.02370 2.90852 D64 -2.92921 0.00141 0.00000 0.02421 0.02448 -2.90473 D65 0.00061 0.00000 0.00000 0.00023 0.00021 0.00082 D66 1.15324 -0.00112 0.00000 -0.01261 -0.01282 1.14042 D67 1.59785 -0.00178 0.00000 -0.02924 -0.02929 1.56855 D68 -0.57285 -0.00161 0.00000 -0.01727 -0.01727 -0.59012 D69 2.95510 0.00016 0.00000 0.02394 0.02340 2.97850 D70 -1.77340 0.00015 0.00000 0.00991 0.00982 -1.76358 D71 -1.32879 -0.00051 0.00000 -0.00672 -0.00666 -1.33545 D72 2.78370 -0.00034 0.00000 0.00525 0.00536 2.78907 D73 0.02846 0.00143 0.00000 0.04646 0.04603 0.07450 D74 -1.21280 -0.00128 0.00000 -0.01416 -0.01391 -1.22672 D75 0.95940 -0.00131 0.00000 -0.01111 -0.01092 0.94848 D76 2.96080 -0.00124 0.00000 -0.01250 -0.01227 2.94853 D77 -1.35311 -0.00001 0.00000 0.00447 0.00424 -1.34887 D78 0.81910 -0.00004 0.00000 0.00751 0.00723 0.82633 D79 2.82049 0.00004 0.00000 0.00613 0.00589 2.82638 D80 0.54012 0.00113 0.00000 0.01378 0.01376 0.55388 D81 2.71233 0.00110 0.00000 0.01683 0.01675 2.72908 D82 -1.56946 0.00118 0.00000 0.01544 0.01541 -1.55406 D83 -2.96911 -0.00080 0.00000 -0.02974 -0.02982 -2.99892 D84 -0.79690 -0.00083 0.00000 -0.02669 -0.02683 -0.82373 D85 1.20449 -0.00075 0.00000 -0.02808 -0.02817 1.17632 D86 0.00506 0.00039 0.00000 0.00213 0.00214 0.00721 D87 -2.08956 0.00009 0.00000 0.00432 0.00432 -2.08524 D88 2.16301 -0.00034 0.00000 0.00074 0.00073 2.16373 D89 -2.15537 0.00075 0.00000 0.00590 0.00599 -2.14938 D90 2.03319 0.00045 0.00000 0.00810 0.00817 2.04136 D91 0.00257 0.00002 0.00000 0.00451 0.00457 0.00715 D92 2.09652 0.00032 0.00000 0.00206 0.00206 2.09858 D93 0.00189 0.00002 0.00000 0.00425 0.00424 0.00613 D94 -2.02872 -0.00040 0.00000 0.00067 0.00064 -2.02808 D95 -0.76796 -0.00038 0.00000 -0.01483 -0.01498 -0.78293 D96 1.42309 -0.00082 0.00000 -0.01711 -0.01728 1.40581 D97 -2.78984 -0.00043 0.00000 -0.01449 -0.01461 -2.80445 Item Value Threshold Converged? Maximum Force 0.006380 0.000450 NO RMS Force 0.001570 0.000300 NO Maximum Displacement 0.113822 0.001800 NO RMS Displacement 0.027461 0.001200 NO Predicted change in Energy=-3.427641D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.199587 -0.267434 -0.025597 2 8 0 -1.538389 -1.415106 -0.553469 3 6 0 -0.479992 -0.953650 -1.333078 4 6 0 -0.483607 0.431076 -1.331614 5 1 0 -3.254296 -0.271602 -0.336286 6 1 0 -2.122674 -0.266079 1.069130 7 1 0 -0.172576 -1.625013 -2.114615 8 1 0 -0.179181 1.103616 -2.113061 9 8 0 -1.548184 0.884881 -0.555616 10 6 0 1.420852 1.102858 -0.227773 11 6 0 2.352925 0.442864 -1.010530 12 6 0 2.352173 -0.966433 -1.010597 13 6 0 1.416754 -1.625116 -0.230404 14 6 0 0.964956 -1.040572 1.090650 15 6 0 0.972623 0.516540 1.094321 16 1 0 1.304412 2.181111 -0.328166 17 1 0 2.916331 0.982574 -1.769111 18 1 0 2.915555 -1.506862 -1.768665 19 1 0 1.297904 -2.703001 -0.332337 20 1 0 -0.024789 -1.436516 1.346136 21 1 0 1.661645 0.876353 1.871581 22 1 0 1.645651 -1.410411 1.870434 23 1 0 -0.010697 0.922238 1.358582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425827 0.000000 3 C 2.266584 1.393175 0.000000 4 C 2.266756 2.264170 1.384731 0.000000 5 H 1.099526 2.073429 3.025813 3.026740 0.000000 6 H 1.097426 2.072312 2.990278 2.989338 1.804381 7 H 3.211820 2.084870 1.075190 2.222011 3.806727 8 H 3.212370 3.259407 2.220631 1.075009 3.808475 9 O 1.425859 2.300010 2.263996 1.393355 2.072770 10 C 3.876357 3.899144 3.010669 2.301460 4.874209 11 C 4.711685 4.336275 3.174855 2.854671 5.692626 12 C 4.709283 3.942937 2.850495 3.177693 5.689463 13 C 3.868225 2.980159 2.294429 3.008648 4.864352 14 C 3.443557 3.018301 2.823099 3.182993 4.519906 15 C 3.454236 3.570945 3.188073 2.830736 4.531517 16 H 4.285432 4.589669 3.744419 2.695652 5.176648 17 H 5.547520 5.202998 3.933713 3.472050 6.457754 18 H 5.544289 4.617655 3.467783 3.937120 6.453266 19 H 4.272999 3.122841 2.687495 3.740959 5.160838 20 H 2.824562 2.428979 2.760173 3.296780 3.823256 21 H 4.451589 4.622972 4.266774 3.880829 5.509896 22 H 4.437025 4.001680 3.871625 4.263558 5.493267 23 H 2.850002 3.384223 3.314247 2.775255 3.849515 6 7 8 9 10 6 H 0.000000 7 H 3.973137 0.000000 8 H 3.972350 2.728638 0.000000 9 O 2.072329 3.259194 2.085101 0.000000 10 C 4.014040 3.679737 2.472734 2.995024 0.000000 11 C 4.985837 3.445762 2.839670 3.952339 1.384580 12 C 4.983976 2.833186 3.450838 4.341332 2.400446 13 C 4.007907 2.464999 3.679318 3.898296 2.727978 14 C 3.183357 3.450982 4.021238 3.568395 2.557415 15 C 3.192803 4.024301 3.458122 3.035200 1.514136 16 H 4.436902 4.456398 2.558885 3.141537 1.089159 17 H 5.916614 4.057121 3.116914 4.627528 2.150965 18 H 5.914083 3.109694 4.063323 5.207388 3.379220 19 H 4.427534 2.549683 4.454559 4.585082 3.809279 20 H 2.418218 3.469030 4.294432 3.365454 3.318958 21 H 4.033628 5.050837 4.395186 4.024222 2.125222 22 H 4.018938 4.385501 5.051592 4.621112 3.281696 23 H 2.440559 4.310197 3.480458 2.455488 2.144406 11 12 13 14 15 11 C 0.000000 12 C 1.409297 0.000000 13 C 2.400324 1.384765 0.000000 14 C 2.922670 2.518950 1.513604 0.000000 15 C 2.518146 2.921138 2.557115 1.557135 0.000000 16 H 2.141613 3.386820 3.809140 3.536597 2.214577 17 H 1.088190 2.166159 3.378816 4.009890 3.492052 18 H 2.166276 1.088177 2.150962 3.492556 4.008220 19 H 3.386662 2.141772 1.089198 2.213462 3.536467 20 H 3.839201 3.380106 2.144549 1.096193 2.207412 21 H 2.995387 3.489934 3.276531 2.183994 1.099250 22 H 3.497831 2.999439 2.124150 1.099177 2.183680 23 H 3.380710 3.842297 3.324381 2.208238 1.096059 16 17 18 19 20 16 H 0.000000 17 H 2.472064 0.000000 18 H 4.274572 2.489436 0.000000 19 H 4.884119 4.274001 2.471959 0.000000 20 H 4.202058 4.920055 4.283988 2.484104 0.000000 21 H 2.582421 3.852292 4.528067 4.219163 2.910243 22 H 4.224846 4.537322 3.855516 2.577580 1.750983 23 H 2.481812 4.284110 4.923734 4.208801 2.358829 21 22 23 21 H 0.000000 22 H 2.286820 0.000000 23 H 1.749857 2.906327 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 -2.425825 0.000309 0.371041 2 8 0 -1.778758 -1.149334 -0.169890 3 6 0 -0.737406 -0.690943 -0.973881 4 6 0 -0.738519 0.693788 -0.974420 5 1 0 -3.487284 -0.002399 0.084241 6 1 0 -2.324221 0.003128 1.463750 7 1 0 -0.448905 -1.364008 -1.761145 8 1 0 -0.450611 1.364629 -1.763550 9 8 0 -1.784500 1.150662 -0.175279 10 6 0 1.191563 1.363727 0.085147 11 6 0 2.104554 0.700896 -0.717453 12 6 0 2.101290 -0.708396 -0.715381 13 6 0 1.182546 -1.364236 0.086716 14 6 0 0.761723 -0.776938 1.416748 15 6 0 0.772246 0.780161 1.417900 16 1 0 1.074809 2.442042 -0.014217 17 1 0 2.651656 1.238470 -1.489367 18 1 0 2.646453 -1.250957 -1.485156 19 1 0 1.059505 -2.442051 -0.010886 20 1 0 -0.222707 -1.170709 1.695101 21 1 0 1.479276 1.139861 2.178870 22 1 0 1.459185 -1.146869 2.181527 23 1 0 -0.204134 1.188031 1.703676 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9178225 1.0260450 0.9579655 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.5045374161 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.90D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\exo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000111 -0.005095 0.000110 Ang= 0.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488102611 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0093 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 0.000860388 0.000127641 -0.001502075 2 8 -0.001454895 0.000672326 -0.000754966 3 6 -0.000428530 -0.001820612 0.001429044 4 6 -0.000667980 0.001337767 0.001199091 5 1 -0.000200961 -0.000029604 0.000689236 6 1 -0.000366849 -0.000030353 0.000031633 7 1 -0.001800020 0.000803905 -0.002126964 8 1 -0.001661324 -0.000536149 -0.002088788 9 8 -0.000852872 -0.000595149 -0.000424530 10 6 -0.000020803 0.000276764 0.000408557 11 6 0.002083244 -0.001110231 0.000650254 12 6 0.002057104 0.001166792 0.000682330 13 6 -0.000040794 -0.000330282 0.000259142 14 6 0.000241081 -0.000190605 0.001041294 15 6 0.000184822 0.000511772 0.000654654 16 1 0.000796161 0.000100312 0.000358133 17 1 -0.000227593 0.000069525 -0.000209016 18 1 -0.000225985 -0.000062751 -0.000210915 19 1 0.000854760 -0.000113749 0.000363169 20 1 0.000750361 -0.000249649 -0.000066453 21 1 -0.000080457 -0.000078202 -0.000211085 22 1 -0.000209289 0.000075488 -0.000083569 23 1 0.000410433 0.000005041 -0.000088175 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126964 RMS 0.000853360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001978682 RMS 0.000390406 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03240 0.00104 0.00116 0.00357 0.00533 Eigenvalues --- 0.01043 0.01092 0.01178 0.01203 0.01418 Eigenvalues --- 0.01515 0.01777 0.01994 0.02031 0.02407 Eigenvalues --- 0.02986 0.03002 0.03428 0.03785 0.03879 Eigenvalues --- 0.04757 0.05010 0.05437 0.05855 0.05954 Eigenvalues --- 0.06116 0.06302 0.06837 0.07257 0.07470 Eigenvalues --- 0.09063 0.09346 0.09401 0.10731 0.11367 Eigenvalues --- 0.11765 0.12012 0.13409 0.16053 0.16719 Eigenvalues --- 0.21219 0.22832 0.24051 0.24726 0.26980 Eigenvalues --- 0.27344 0.28766 0.29840 0.30050 0.30643 Eigenvalues --- 0.31556 0.32570 0.33398 0.34156 0.34980 Eigenvalues --- 0.35024 0.35118 0.36042 0.36146 0.36185 Eigenvalues --- 0.42389 0.45062 0.46234 Eigenvectors required to have negative eigenvalues: R12 R9 D18 D22 D34 1 0.50096 0.46522 -0.23238 0.21437 0.18774 D24 D14 D23 R13 D11 1 -0.18164 -0.16942 0.16759 0.16601 -0.16454 RFO step: Lambda0=1.011145439D-05 Lambda=-9.49268289D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01657042 RMS(Int)= 0.00029664 Iteration 2 RMS(Cart)= 0.00028500 RMS(Int)= 0.00014902 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69442 -0.00028 0.00000 -0.00140 -0.00154 2.69288 R2 2.07780 0.00000 0.00000 -0.00088 -0.00088 2.07692 R3 2.07384 0.00000 0.00000 0.00117 0.00117 2.07501 R4 2.69448 -0.00029 0.00000 -0.00115 -0.00127 2.69322 R5 2.63272 -0.00022 0.00000 -0.00004 0.00007 2.63279 R6 4.59011 0.00094 0.00000 0.08226 0.08232 4.67243 R7 2.61676 0.00065 0.00000 0.00537 0.00553 2.62230 R8 2.03181 0.00012 0.00000 0.00329 0.00333 2.03515 R9 4.33584 0.00128 0.00000 0.03259 0.03245 4.36829 R10 2.03147 0.00023 0.00000 0.00351 0.00352 2.03500 R11 2.63306 -0.00004 0.00000 -0.00081 -0.00075 2.63231 R12 4.34913 0.00148 0.00000 0.03078 0.03068 4.37980 R13 4.65817 0.00175 0.00000 0.10198 0.10204 4.76022 R14 4.67279 0.00198 0.00000 0.09575 0.09586 4.76865 R15 2.61648 0.00110 0.00000 0.00287 0.00291 2.61939 R16 2.86130 0.00017 0.00000 0.00152 0.00148 2.86279 R17 2.05821 -0.00002 0.00000 -0.00013 -0.00013 2.05808 R18 2.66319 -0.00081 0.00000 -0.00173 -0.00167 2.66151 R19 2.05638 0.00006 0.00000 0.00021 0.00021 2.05659 R20 2.61683 0.00112 0.00000 0.00277 0.00278 2.61961 R21 2.05636 0.00006 0.00000 0.00021 0.00021 2.05657 R22 2.86030 0.00023 0.00000 0.00223 0.00214 2.86243 R23 2.05829 -0.00001 0.00000 -0.00014 -0.00014 2.05814 R24 2.94256 0.00027 0.00000 0.00229 0.00224 2.94479 R25 2.07150 0.00003 0.00000 -0.00137 -0.00141 2.07010 R26 2.07714 -0.00021 0.00000 -0.00051 -0.00051 2.07663 R27 2.07728 -0.00023 0.00000 -0.00055 -0.00055 2.07673 R28 2.07125 -0.00039 0.00000 -0.00077 -0.00077 2.07048 A1 1.91470 0.00006 0.00000 0.00135 0.00145 1.91615 A2 1.91538 0.00007 0.00000 0.00192 0.00205 1.91742 A3 1.87656 0.00029 0.00000 -0.00071 -0.00121 1.87535 A4 1.92741 -0.00043 0.00000 -0.00629 -0.00632 1.92109 A5 1.91374 0.00010 0.00000 0.00186 0.00197 1.91571 A6 1.91536 -0.00007 0.00000 0.00206 0.00223 1.91759 A7 1.86801 -0.00002 0.00000 0.00062 0.00017 1.86819 A8 1.57733 0.00030 0.00000 -0.01976 -0.01977 1.55756 A9 1.53794 -0.00041 0.00000 -0.02098 -0.02091 1.51703 A10 1.90567 -0.00008 0.00000 -0.00202 -0.00230 1.90338 A11 2.00110 0.00047 0.00000 -0.00413 -0.00515 1.99595 A12 1.83606 0.00047 0.00000 0.01995 0.02003 1.85608 A13 2.24711 -0.00070 0.00000 -0.02351 -0.02398 2.22314 A14 1.86952 -0.00012 0.00000 -0.00318 -0.00316 1.86636 A15 2.24478 -0.00062 0.00000 -0.02107 -0.02147 2.22331 A16 1.90527 -0.00014 0.00000 -0.00130 -0.00152 1.90375 A17 1.86527 -0.00019 0.00000 -0.00194 -0.00195 1.86332 A18 2.00143 0.00038 0.00000 -0.00404 -0.00479 1.99665 A19 1.84425 0.00067 0.00000 0.01417 0.01424 1.85849 A20 1.86801 -0.00006 0.00000 0.00043 0.00005 1.86806 A21 1.71810 0.00067 0.00000 0.01001 0.00995 1.72804 A22 1.63163 -0.00021 0.00000 -0.00092 -0.00085 1.63078 A23 1.72773 0.00007 0.00000 0.01042 0.01043 1.73816 A24 1.57551 0.00052 0.00000 0.00843 0.00849 1.58399 A25 2.06496 -0.00030 0.00000 -0.00716 -0.00725 2.05771 A26 1.43058 0.00030 0.00000 0.01823 0.01833 1.44891 A27 2.10405 -0.00012 0.00000 -0.00416 -0.00419 2.09986 A28 2.08491 -0.00012 0.00000 -0.00355 -0.00365 2.08125 A29 2.01771 0.00001 0.00000 -0.00041 -0.00049 2.01722 A30 2.06729 -0.00003 0.00000 0.00033 0.00032 2.06761 A31 2.10159 -0.00009 0.00000 -0.00206 -0.00206 2.09953 A32 2.09003 0.00006 0.00000 0.00039 0.00038 2.09041 A33 2.06689 -0.00001 0.00000 0.00038 0.00035 2.06724 A34 2.09024 0.00005 0.00000 0.00027 0.00027 2.09051 A35 2.10133 -0.00010 0.00000 -0.00185 -0.00184 2.09949 A36 1.71980 0.00069 0.00000 0.01030 0.01025 1.73005 A37 1.63051 -0.00023 0.00000 -0.00030 -0.00023 1.63027 A38 1.72585 0.00004 0.00000 0.01138 0.01137 1.73722 A39 1.57565 0.00049 0.00000 0.00932 0.00937 1.58502 A40 2.06539 -0.00030 0.00000 -0.00720 -0.00731 2.05808 A41 1.42847 0.00030 0.00000 0.01927 0.01939 1.44785 A42 2.10560 -0.00013 0.00000 -0.00495 -0.00498 2.10062 A43 2.08484 -0.00013 0.00000 -0.00376 -0.00387 2.08098 A44 2.01672 0.00005 0.00000 -0.00015 -0.00026 2.01646 A45 1.96793 -0.00006 0.00000 -0.00021 -0.00016 1.96776 A46 1.91074 -0.00010 0.00000 -0.00161 -0.00166 1.90907 A47 1.88009 0.00002 0.00000 0.00027 0.00026 1.88035 A48 1.94453 0.00011 0.00000 0.00385 0.00382 1.94835 A49 1.90895 -0.00002 0.00000 -0.00090 -0.00090 1.90804 A50 1.84654 0.00005 0.00000 -0.00160 -0.00156 1.84499 A51 1.96776 -0.00004 0.00000 -0.00021 -0.00023 1.96754 A52 1.88084 0.00005 0.00000 -0.00109 -0.00107 1.87976 A53 1.91004 -0.00011 0.00000 0.00062 0.00060 1.91064 A54 1.90930 0.00000 0.00000 -0.00146 -0.00145 1.90785 A55 1.94581 0.00012 0.00000 0.00234 0.00234 1.94815 A56 1.84492 -0.00001 0.00000 -0.00034 -0.00034 1.84458 A57 1.95754 0.00042 0.00000 0.00064 0.00052 1.95806 D1 2.12422 0.00045 0.00000 0.05893 0.05886 2.18308 D2 -2.62053 0.00011 0.00000 0.03094 0.03092 -2.58962 D3 -2.03838 0.00000 0.00000 0.05322 0.05326 -1.98512 D4 -0.49995 -0.00034 0.00000 0.02523 0.02532 -0.47462 D5 0.04409 0.00013 0.00000 0.05636 0.05638 0.10047 D6 1.58252 -0.00021 0.00000 0.02837 0.02844 1.61097 D7 -0.04677 -0.00021 0.00000 -0.05389 -0.05391 -0.10068 D8 -2.12752 -0.00051 0.00000 -0.05613 -0.05605 -2.18357 D9 2.03571 0.00001 0.00000 -0.05084 -0.05091 1.98480 D10 -0.02486 0.00001 0.00000 -0.03778 -0.03776 -0.06262 D11 -2.69067 0.00077 0.00000 0.01906 0.01925 -2.67142 D12 1.97656 0.00007 0.00000 -0.03224 -0.03224 1.94432 D13 -1.59242 -0.00018 0.00000 -0.01065 -0.01063 -1.60305 D14 2.02495 0.00058 0.00000 0.04619 0.04638 2.07133 D15 0.40900 -0.00012 0.00000 -0.00512 -0.00511 0.40389 D16 -1.80152 0.00021 0.00000 0.00865 0.00866 -1.79286 D17 0.06644 0.00019 0.00000 0.00998 0.01010 0.07654 D18 -2.57854 0.00045 0.00000 0.05608 0.05570 -2.52283 D19 -0.00451 -0.00013 0.00000 0.00417 0.00415 -0.00036 D20 1.98235 0.00048 0.00000 0.01904 0.01900 2.00136 D21 0.00000 0.00001 0.00000 -0.00283 -0.00277 -0.00277 D22 2.57403 -0.00057 0.00000 -0.05475 -0.05433 2.51970 D23 -1.72229 0.00004 0.00000 -0.03987 -0.03948 -1.76177 D24 1.72496 0.00000 0.00000 0.03544 0.03511 1.76006 D25 -1.98420 -0.00058 0.00000 -0.01647 -0.01645 -2.00065 D26 0.00266 0.00003 0.00000 -0.00159 -0.00160 0.00106 D27 -3.01840 0.00014 0.00000 -0.00023 -0.00004 -3.01844 D28 -0.89456 0.00006 0.00000 -0.00369 -0.00350 -0.89806 D29 1.13926 0.00008 0.00000 -0.00226 -0.00214 1.13712 D30 -0.99201 0.00021 0.00000 0.00552 0.00549 -0.98652 D31 1.13183 0.00014 0.00000 0.00207 0.00202 1.13386 D32 -3.11754 0.00015 0.00000 0.00350 0.00339 -3.11415 D33 0.03200 0.00020 0.00000 0.03118 0.03118 0.06318 D34 2.69308 -0.00062 0.00000 -0.01907 -0.01922 2.67386 D35 -1.96850 0.00015 0.00000 0.02680 0.02684 -1.94166 D36 0.98717 -0.00026 0.00000 -0.00275 -0.00271 0.98446 D37 -1.13504 -0.00019 0.00000 0.00007 0.00013 -1.13491 D38 3.11280 -0.00017 0.00000 -0.00085 -0.00075 3.11206 D39 3.01506 -0.00019 0.00000 0.00161 0.00146 3.01652 D40 0.89285 -0.00012 0.00000 0.00443 0.00430 0.89715 D41 -1.14249 -0.00010 0.00000 0.00351 0.00342 -1.13906 D42 -1.14117 0.00025 0.00000 0.00409 0.00408 -1.13709 D43 1.76492 -0.00001 0.00000 -0.00222 -0.00225 1.76267 D44 -1.56816 0.00043 0.00000 0.01264 0.01273 -1.55543 D45 1.33793 0.00016 0.00000 0.00633 0.00640 1.34433 D46 0.58926 0.00039 0.00000 0.00820 0.00819 0.59745 D47 -2.78783 0.00012 0.00000 0.00189 0.00186 -2.78598 D48 -2.98045 -0.00022 0.00000 -0.01348 -0.01342 -2.99386 D49 -0.07435 -0.00049 0.00000 -0.01979 -0.01975 -0.09410 D50 1.21506 0.00022 0.00000 0.00498 0.00493 1.21999 D51 -2.95934 0.00023 0.00000 0.00228 0.00226 -2.95708 D52 -0.96116 0.00018 0.00000 0.00162 0.00159 -0.95957 D53 1.33706 -0.00002 0.00000 -0.00269 -0.00270 1.33436 D54 -2.83734 -0.00001 0.00000 -0.00538 -0.00537 -2.84272 D55 -0.83917 -0.00006 0.00000 -0.00605 -0.00604 -0.84520 D56 -0.56394 -0.00042 0.00000 -0.00545 -0.00545 -0.56938 D57 1.54485 -0.00041 0.00000 -0.00814 -0.00812 1.53673 D58 -2.74016 -0.00045 0.00000 -0.00881 -0.00878 -2.74895 D59 2.99011 0.00020 0.00000 0.01613 0.01611 3.00622 D60 -1.18429 0.00021 0.00000 0.01344 0.01343 -1.17086 D61 0.81388 0.00016 0.00000 0.01277 0.01277 0.82665 D62 0.00297 0.00003 0.00000 -0.00083 -0.00083 0.00214 D63 2.90852 -0.00028 0.00000 -0.00671 -0.00674 2.90178 D64 -2.90473 0.00032 0.00000 0.00578 0.00581 -2.89891 D65 0.00082 0.00000 0.00000 -0.00010 -0.00010 0.00072 D66 1.14042 -0.00026 0.00000 -0.00349 -0.00348 1.13694 D67 1.56855 -0.00046 0.00000 -0.01251 -0.01262 1.55594 D68 -0.59012 -0.00038 0.00000 -0.00834 -0.00832 -0.59844 D69 2.97850 0.00017 0.00000 0.01533 0.01526 2.99376 D70 -1.76358 0.00003 0.00000 0.00213 0.00216 -1.76142 D71 -1.33545 -0.00016 0.00000 -0.00689 -0.00697 -1.34242 D72 2.78907 -0.00009 0.00000 -0.00272 -0.00267 2.78639 D73 0.07450 0.00047 0.00000 0.02095 0.02091 0.09540 D74 -1.22672 -0.00035 0.00000 -0.00136 -0.00132 -1.22803 D75 0.94848 -0.00032 0.00000 0.00228 0.00228 0.95076 D76 2.94853 -0.00031 0.00000 -0.00029 -0.00027 2.94826 D77 -1.34887 -0.00005 0.00000 0.00632 0.00634 -1.34252 D78 0.82633 -0.00001 0.00000 0.00996 0.00994 0.83627 D79 2.82638 0.00000 0.00000 0.00739 0.00739 2.83377 D80 0.55388 0.00029 0.00000 0.00965 0.00964 0.56353 D81 2.72908 0.00032 0.00000 0.01330 0.01324 2.74232 D82 -1.55406 0.00033 0.00000 0.01073 0.01069 -1.54336 D83 -2.99892 -0.00029 0.00000 -0.01393 -0.01390 -3.01282 D84 -0.82373 -0.00025 0.00000 -0.01028 -0.01030 -0.83403 D85 1.17632 -0.00024 0.00000 -0.01285 -0.01284 1.16348 D86 0.00721 0.00008 0.00000 -0.00290 -0.00290 0.00431 D87 -2.08524 0.00005 0.00000 -0.00039 -0.00041 -2.08565 D88 2.16373 -0.00001 0.00000 -0.00046 -0.00048 2.16325 D89 -2.14938 0.00017 0.00000 -0.00356 -0.00350 -2.15288 D90 2.04136 0.00013 0.00000 -0.00104 -0.00101 2.04035 D91 0.00715 0.00007 0.00000 -0.00111 -0.00108 0.00606 D92 2.09858 0.00006 0.00000 -0.00332 -0.00329 2.09529 D93 0.00613 0.00002 0.00000 -0.00080 -0.00080 0.00533 D94 -2.02808 -0.00004 0.00000 -0.00087 -0.00087 -2.02895 D95 -0.78293 -0.00015 0.00000 -0.00890 -0.00889 -0.79183 D96 1.40581 -0.00021 0.00000 -0.00761 -0.00760 1.39821 D97 -2.80445 -0.00015 0.00000 -0.00759 -0.00757 -2.81202 Item Value Threshold Converged? Maximum Force 0.001979 0.000450 NO RMS Force 0.000390 0.000300 NO Maximum Displacement 0.080941 0.001800 NO RMS Displacement 0.016562 0.001200 NO Predicted change in Energy=-5.048034D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.203861 -0.265761 -0.026052 2 8 0 -1.565716 -1.413314 -0.579725 3 6 0 -0.490817 -0.956145 -1.339088 4 6 0 -0.493502 0.431512 -1.338668 5 1 0 -3.269894 -0.267529 -0.293453 6 1 0 -2.089290 -0.265713 1.066001 7 1 0 -0.208571 -1.609121 -2.147661 8 1 0 -0.211605 1.086163 -2.145900 9 8 0 -1.570099 0.884471 -0.579655 10 6 0 1.425005 1.103248 -0.225206 11 6 0 2.367106 0.442578 -0.998054 12 6 0 2.366699 -0.965833 -0.998535 13 6 0 1.422299 -1.626095 -0.227941 14 6 0 0.968251 -1.041486 1.093609 15 6 0 0.972992 0.516822 1.096450 16 1 0 1.321328 2.183202 -0.320449 17 1 0 2.934040 0.983061 -1.753610 18 1 0 2.933828 -1.506218 -1.753998 19 1 0 1.318043 -2.705937 -0.324176 20 1 0 -0.018598 -1.442781 1.348752 21 1 0 1.660723 0.876750 1.874389 22 1 0 1.649534 -1.408602 1.873783 23 1 0 -0.010085 0.923044 1.359106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425012 0.000000 3 C 2.266101 1.393213 0.000000 4 C 2.265939 2.264733 1.387660 0.000000 5 H 1.099060 2.073402 3.048083 3.047865 0.000000 6 H 1.098046 2.073531 2.969219 2.969022 1.800540 7 H 3.207339 2.082932 1.076955 2.213558 3.822258 8 H 3.207887 3.245597 2.213578 1.076874 3.823241 9 O 1.425190 2.297789 2.264831 1.392959 2.073238 10 C 3.883622 3.924688 3.025262 2.317693 4.891397 11 C 4.726550 4.368801 3.200072 2.880837 5.725075 12 C 4.725023 3.979891 2.877755 3.201408 5.723282 13 C 3.878183 3.016166 2.311600 3.022872 4.885352 14 C 3.452200 3.059295 2.837988 3.197252 4.526016 15 C 3.459023 3.602780 3.200659 2.843885 4.533114 16 H 4.302446 4.619217 3.765235 2.720073 5.204433 17 H 5.562557 5.231484 3.957524 3.496345 6.494985 18 H 5.560609 4.651176 3.493268 3.959025 6.492588 19 H 4.295014 3.170528 2.713631 3.762244 5.195762 20 H 2.837399 2.472542 2.772055 3.310700 3.827398 21 H 4.455559 4.655853 4.279610 3.893926 5.506350 22 H 4.445684 4.044448 3.886948 4.277671 5.495428 23 H 2.853870 3.411396 3.323057 2.784471 3.843796 6 7 8 9 10 6 H 0.000000 7 H 3.958468 0.000000 8 H 3.958481 2.695286 0.000000 9 O 2.073805 3.245059 2.083101 0.000000 10 C 3.986419 3.704235 2.523461 3.023929 0.000000 11 C 4.962002 3.487862 2.895083 3.983957 1.386122 12 C 4.960677 2.892461 3.489239 4.370065 2.401234 13 C 3.981982 2.518998 3.701966 3.921874 2.729346 14 C 3.154543 3.494703 4.051342 3.598937 2.558864 15 C 3.160832 4.054625 3.498608 3.067867 1.514921 16 H 4.421735 4.478952 2.624053 3.180289 1.089091 17 H 5.894360 4.092761 3.171688 4.655659 2.151197 18 H 5.892618 3.168632 4.094847 5.232574 3.379802 19 H 4.415564 2.618903 4.476441 4.614940 3.811972 20 H 2.398583 3.505519 4.318032 3.397354 3.323191 21 H 4.002662 5.084358 4.439841 4.057167 2.124891 22 H 3.992181 4.434498 5.083852 4.652267 3.281091 23 H 2.412913 4.329974 3.514582 2.488760 2.145227 11 12 13 14 15 11 C 0.000000 12 C 1.408411 0.000000 13 C 2.401072 1.386238 0.000000 14 C 2.921352 2.517628 1.514735 0.000000 15 C 2.517144 2.920556 2.558902 1.558318 0.000000 16 H 2.140694 3.386595 3.811758 3.538762 2.214896 17 H 1.088301 2.165687 3.379456 4.008712 3.490835 18 H 2.165740 1.088289 2.151264 3.491179 4.007819 19 H 3.386413 2.140655 1.089123 2.214241 3.538844 20 H 3.841050 3.380367 2.143770 1.095448 2.210645 21 H 2.989717 3.485284 3.277326 2.183750 1.098959 22 H 3.491307 2.993423 2.125131 1.098905 2.183853 23 H 3.382024 3.843882 3.326944 2.210659 1.095648 16 17 18 19 20 16 H 0.000000 17 H 2.468831 0.000000 18 H 4.273995 2.489279 0.000000 19 H 4.889142 4.273574 2.468699 0.000000 20 H 4.210628 4.922137 4.283444 2.486134 0.000000 21 H 2.576688 3.846428 4.523772 4.217435 2.911466 22 H 4.221780 4.530782 3.849640 2.573711 1.749140 23 H 2.486274 4.284912 4.925378 4.215076 2.365864 21 22 23 21 H 0.000000 22 H 2.285379 0.000000 23 H 1.749073 2.907886 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 -2.423150 0.001640 0.397065 2 8 0 -1.804880 -1.148273 -0.173991 3 6 0 -0.754348 -0.694660 -0.968760 4 6 0 -0.754970 0.692996 -0.971759 5 1 0 -3.497251 0.000869 0.164171 6 1 0 -2.273433 0.004214 1.484853 7 1 0 -0.499279 -1.350075 -1.784359 8 1 0 -0.498277 1.345206 -1.789309 9 8 0 -1.805868 1.149510 -0.179583 10 6 0 1.199426 1.364502 0.077582 11 6 0 2.115146 0.700454 -0.723561 12 6 0 2.112645 -0.707952 -0.720472 13 6 0 1.192605 -1.364833 0.081829 14 6 0 0.782260 -0.776247 1.415848 15 6 0 0.789391 0.782055 1.414599 16 1 0 1.094326 2.444376 -0.016997 17 1 0 2.658224 1.238181 -1.498362 18 1 0 2.654325 -1.251088 -1.492455 19 1 0 1.083707 -2.444746 -0.008267 20 1 0 -0.196441 -1.175371 1.703681 21 1 0 1.502374 1.142837 2.169053 22 1 0 1.487799 -1.142489 2.174580 23 1 0 -0.184107 1.190456 1.707780 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9150875 1.0134313 0.9477480 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.6756645167 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\exo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000483 -0.003267 -0.000048 Ang= 0.38 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488637299 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0093 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 0.000325220 0.000067679 -0.000525921 2 8 -0.000215849 0.000169328 -0.000085271 3 6 -0.000518286 -0.000288397 -0.000027839 4 6 -0.000428452 0.000137598 0.000058092 5 1 0.000062721 -0.000012169 0.000142340 6 1 0.000143139 0.000027240 0.000060613 7 1 -0.000108055 0.000112407 -0.000322865 8 1 -0.000078934 -0.000033545 -0.000298668 9 8 -0.000122500 -0.000179250 0.000047136 10 6 0.000316895 0.000002476 0.000198630 11 6 -0.000013843 -0.000152538 0.000084717 12 6 0.000040611 0.000200091 0.000061467 13 6 0.000394581 -0.000035153 0.000211130 14 6 0.000053069 0.000064561 0.000187934 15 6 -0.000011688 -0.000028919 0.000088245 16 1 0.000095377 0.000015767 0.000069216 17 1 -0.000017843 -0.000005679 -0.000017227 18 1 -0.000023606 0.000011441 -0.000024660 19 1 0.000094540 -0.000015723 0.000060856 20 1 0.000005710 0.000012986 0.000145991 21 1 -0.000009256 -0.000018561 -0.000050755 22 1 -0.000008056 0.000026088 -0.000040685 23 1 0.000024504 -0.000077726 -0.000022476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525921 RMS 0.000165206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000335099 RMS 0.000073834 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03236 0.00105 0.00115 0.00356 0.00533 Eigenvalues --- 0.01041 0.01090 0.01176 0.01202 0.01364 Eigenvalues --- 0.01510 0.01777 0.01977 0.02028 0.02406 Eigenvalues --- 0.02973 0.02999 0.03425 0.03784 0.03876 Eigenvalues --- 0.04753 0.05017 0.05430 0.05841 0.05943 Eigenvalues --- 0.06102 0.06299 0.06820 0.07252 0.07463 Eigenvalues --- 0.09058 0.09332 0.09382 0.10730 0.11347 Eigenvalues --- 0.11760 0.11998 0.13401 0.16043 0.16702 Eigenvalues --- 0.21195 0.22825 0.24045 0.24705 0.26966 Eigenvalues --- 0.27333 0.28745 0.29817 0.30048 0.30640 Eigenvalues --- 0.31554 0.32569 0.33388 0.34117 0.34977 Eigenvalues --- 0.35020 0.35092 0.36006 0.36144 0.36184 Eigenvalues --- 0.42378 0.45053 0.46230 Eigenvectors required to have negative eigenvalues: R12 R9 D18 D22 D34 1 0.50546 0.47022 -0.22393 0.20649 0.18780 R13 D24 D14 D11 R14 1 0.17725 -0.17575 -0.16493 -0.16413 0.16310 RFO step: Lambda0=4.236683628D-06 Lambda=-6.64262977D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01520585 RMS(Int)= 0.00031697 Iteration 2 RMS(Cart)= 0.00036953 RMS(Int)= 0.00010419 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69288 -0.00022 0.00000 -0.00110 -0.00114 2.69175 R2 2.07692 -0.00010 0.00000 -0.00196 -0.00196 2.07497 R3 2.07501 0.00007 0.00000 0.00125 0.00125 2.07626 R4 2.69322 -0.00028 0.00000 -0.00127 -0.00125 2.69197 R5 2.63279 -0.00015 0.00000 -0.00136 -0.00139 2.63140 R6 4.67243 0.00020 0.00000 0.05511 0.05516 4.72759 R7 2.62230 0.00009 0.00000 0.00290 0.00288 2.62518 R8 2.03515 0.00003 0.00000 0.00074 0.00076 2.03590 R9 4.36829 0.00028 0.00000 0.00804 0.00803 4.37632 R10 2.03500 0.00007 0.00000 0.00105 0.00106 2.03606 R11 2.63231 -0.00019 0.00000 -0.00073 -0.00068 2.63163 R12 4.37980 0.00024 0.00000 -0.00428 -0.00427 4.37553 R13 4.76022 0.00034 0.00000 0.01624 0.01619 4.77641 R14 4.76865 0.00030 0.00000 0.01058 0.01057 4.77921 R15 2.61939 -0.00006 0.00000 0.00118 0.00122 2.62061 R16 2.86279 0.00002 0.00000 0.00040 0.00035 2.86314 R17 2.05808 0.00000 0.00000 -0.00007 -0.00007 2.05802 R18 2.66151 -0.00017 0.00000 -0.00158 -0.00149 2.66002 R19 2.05659 0.00000 0.00000 -0.00002 -0.00002 2.05657 R20 2.61961 0.00000 0.00000 0.00079 0.00082 2.62043 R21 2.05657 0.00000 0.00000 0.00002 0.00002 2.05659 R22 2.86243 0.00007 0.00000 0.00054 0.00052 2.86295 R23 2.05814 0.00000 0.00000 -0.00011 -0.00011 2.05803 R24 2.94479 -0.00013 0.00000 -0.00031 -0.00036 2.94443 R25 2.07010 0.00004 0.00000 0.00006 0.00006 2.07016 R26 2.07663 -0.00004 0.00000 -0.00010 -0.00010 2.07653 R27 2.07673 -0.00005 0.00000 -0.00021 -0.00021 2.07652 R28 2.07048 -0.00006 0.00000 -0.00024 -0.00024 2.07023 A1 1.91615 -0.00002 0.00000 -0.00008 0.00008 1.91623 A2 1.91742 -0.00009 0.00000 0.00125 0.00140 1.91883 A3 1.87535 0.00025 0.00000 -0.00142 -0.00206 1.87329 A4 1.92109 0.00002 0.00000 -0.00124 -0.00129 1.91981 A5 1.91571 -0.00006 0.00000 0.00035 0.00052 1.91623 A6 1.91759 -0.00010 0.00000 0.00116 0.00134 1.91894 A7 1.86819 -0.00014 0.00000 -0.00197 -0.00266 1.86553 A8 1.55756 -0.00007 0.00000 -0.03136 -0.03137 1.52619 A9 1.51703 0.00005 0.00000 -0.00861 -0.00863 1.50840 A10 1.90338 -0.00001 0.00000 -0.00091 -0.00109 1.90228 A11 1.99595 0.00013 0.00000 -0.00103 -0.00099 1.99496 A12 1.85608 0.00000 0.00000 0.00916 0.00924 1.86532 A13 2.22314 -0.00011 0.00000 -0.00451 -0.00446 2.21868 A14 1.86636 -0.00006 0.00000 -0.00232 -0.00230 1.86406 A15 2.22331 -0.00009 0.00000 -0.00514 -0.00511 2.21820 A16 1.90375 0.00002 0.00000 -0.00166 -0.00188 1.90187 A17 1.86332 -0.00003 0.00000 0.00113 0.00113 1.86445 A18 1.99665 0.00009 0.00000 -0.00271 -0.00269 1.99395 A19 1.85849 -0.00003 0.00000 0.00754 0.00766 1.86615 A20 1.86806 -0.00012 0.00000 -0.00177 -0.00251 1.86555 A21 1.72804 0.00003 0.00000 0.00106 0.00105 1.72909 A22 1.63078 0.00001 0.00000 0.00435 0.00435 1.63514 A23 1.73816 0.00000 0.00000 0.00117 0.00118 1.73934 A24 1.58399 0.00000 0.00000 -0.00040 -0.00038 1.58361 A25 2.05771 0.00001 0.00000 0.00417 0.00416 2.06187 A26 1.44891 0.00004 0.00000 0.00299 0.00300 1.45191 A27 2.09986 -0.00001 0.00000 -0.00160 -0.00162 2.09823 A28 2.08125 0.00000 0.00000 -0.00019 -0.00015 2.08110 A29 2.01722 -0.00001 0.00000 -0.00106 -0.00110 2.01612 A30 2.06761 0.00003 0.00000 -0.00039 -0.00041 2.06720 A31 2.09953 -0.00002 0.00000 -0.00001 -0.00001 2.09953 A32 2.09041 -0.00001 0.00000 0.00023 0.00024 2.09065 A33 2.06724 0.00001 0.00000 0.00024 0.00022 2.06747 A34 2.09051 -0.00001 0.00000 0.00012 0.00013 2.09064 A35 2.09949 0.00000 0.00000 -0.00015 -0.00015 2.09934 A36 1.73005 0.00003 0.00000 -0.00103 -0.00104 1.72901 A37 1.63027 0.00001 0.00000 0.00367 0.00367 1.63394 A38 1.73722 -0.00001 0.00000 0.00172 0.00172 1.73894 A39 1.58502 0.00000 0.00000 -0.00158 -0.00158 1.58344 A40 2.05808 -0.00001 0.00000 0.00277 0.00277 2.06085 A41 1.44785 0.00005 0.00000 0.00353 0.00353 1.45138 A42 2.10062 -0.00002 0.00000 -0.00170 -0.00172 2.09889 A43 2.08098 0.00002 0.00000 0.00016 0.00019 2.08117 A44 2.01646 -0.00001 0.00000 -0.00032 -0.00034 2.01612 A45 1.96776 -0.00001 0.00000 -0.00030 -0.00028 1.96749 A46 1.90907 0.00002 0.00000 0.00135 0.00139 1.91046 A47 1.88035 0.00000 0.00000 -0.00050 -0.00050 1.87985 A48 1.94835 -0.00002 0.00000 0.00126 0.00118 1.94953 A49 1.90804 -0.00001 0.00000 -0.00095 -0.00095 1.90709 A50 1.84499 0.00003 0.00000 -0.00099 -0.00096 1.84402 A51 1.96754 0.00001 0.00000 -0.00010 -0.00007 1.96747 A52 1.87976 -0.00001 0.00000 -0.00024 -0.00024 1.87952 A53 1.91064 0.00002 0.00000 0.00047 0.00045 1.91109 A54 1.90785 -0.00001 0.00000 -0.00079 -0.00079 1.90706 A55 1.94815 -0.00002 0.00000 0.00123 0.00121 1.94936 A56 1.84458 0.00002 0.00000 -0.00067 -0.00066 1.84392 A57 1.95806 -0.00001 0.00000 -0.00829 -0.00831 1.94976 D1 2.18308 0.00010 0.00000 0.06353 0.06344 2.24651 D2 -2.58962 0.00013 0.00000 0.04492 0.04488 -2.54474 D3 -1.98512 0.00005 0.00000 0.06273 0.06279 -1.92233 D4 -0.47462 0.00008 0.00000 0.04413 0.04423 -0.43039 D5 0.10047 0.00003 0.00000 0.06399 0.06397 0.16445 D6 1.61097 0.00006 0.00000 0.04539 0.04542 1.65638 D7 -0.10068 -0.00003 0.00000 -0.06440 -0.06439 -0.16507 D8 -2.18357 -0.00012 0.00000 -0.06366 -0.06357 -2.24714 D9 1.98480 -0.00004 0.00000 -0.06308 -0.06317 1.92163 D10 -0.06262 0.00000 0.00000 -0.03957 -0.03952 -0.10213 D11 -2.67142 0.00002 0.00000 -0.02854 -0.02848 -2.69990 D12 1.94432 -0.00007 0.00000 -0.03796 -0.03794 1.90638 D13 -1.60305 0.00004 0.00000 -0.00418 -0.00418 -1.60723 D14 2.07133 0.00006 0.00000 0.00685 0.00687 2.07819 D15 0.40389 -0.00003 0.00000 -0.00257 -0.00260 0.40129 D16 -1.79286 0.00013 0.00000 0.00477 0.00504 -1.78782 D17 0.07654 -0.00001 0.00000 0.00495 0.00497 0.08151 D18 -2.52283 -0.00006 0.00000 0.01657 0.01657 -2.50626 D19 -0.00036 0.00000 0.00000 -0.00067 -0.00067 -0.00103 D20 2.00136 -0.00004 0.00000 0.00791 0.00793 2.00928 D21 -0.00277 0.00001 0.00000 0.00531 0.00530 0.00253 D22 2.51970 0.00008 0.00000 -0.01192 -0.01194 2.50776 D23 -1.76177 0.00004 0.00000 -0.00335 -0.00334 -1.76511 D24 1.76006 -0.00004 0.00000 0.00753 0.00753 1.76759 D25 -2.00065 0.00003 0.00000 -0.00971 -0.00971 -2.01036 D26 0.00106 -0.00001 0.00000 -0.00113 -0.00112 -0.00005 D27 -3.01844 0.00007 0.00000 -0.00147 -0.00134 -3.01978 D28 -0.89806 0.00005 0.00000 -0.00257 -0.00246 -0.90052 D29 1.13712 0.00004 0.00000 -0.00184 -0.00174 1.13538 D30 -0.98652 0.00003 0.00000 0.00082 0.00079 -0.98573 D31 1.13386 0.00001 0.00000 -0.00028 -0.00033 1.13352 D32 -3.11415 0.00000 0.00000 0.00045 0.00039 -3.11376 D33 0.06318 0.00001 0.00000 0.04062 0.04058 0.10376 D34 2.67386 0.00000 0.00000 0.02484 0.02479 2.69865 D35 -1.94166 0.00004 0.00000 0.03621 0.03621 -1.90545 D36 0.98446 -0.00001 0.00000 0.00144 0.00145 0.98590 D37 -1.13491 0.00000 0.00000 0.00194 0.00195 -1.13296 D38 3.11206 0.00000 0.00000 0.00190 0.00194 3.11400 D39 3.01652 -0.00001 0.00000 0.00373 0.00355 3.02007 D40 0.89715 -0.00001 0.00000 0.00423 0.00406 0.90121 D41 -1.13906 0.00000 0.00000 0.00418 0.00405 -1.13501 D42 -1.13709 -0.00002 0.00000 -0.00068 -0.00069 -1.13778 D43 1.76267 -0.00002 0.00000 -0.00144 -0.00144 1.76123 D44 -1.55543 0.00000 0.00000 0.00053 0.00053 -1.55490 D45 1.34433 0.00000 0.00000 -0.00023 -0.00022 1.34411 D46 0.59745 0.00001 0.00000 0.00472 0.00470 0.60215 D47 -2.78598 0.00001 0.00000 0.00396 0.00395 -2.78202 D48 -2.99386 -0.00004 0.00000 -0.00269 -0.00271 -2.99657 D49 -0.09410 -0.00004 0.00000 -0.00345 -0.00346 -0.09756 D50 1.21999 0.00004 0.00000 0.00133 0.00130 1.22130 D51 -2.95708 0.00002 0.00000 0.00012 0.00011 -2.95698 D52 -0.95957 0.00005 0.00000 -0.00056 -0.00057 -0.96014 D53 1.33436 0.00000 0.00000 -0.00070 -0.00071 1.33365 D54 -2.84272 -0.00002 0.00000 -0.00192 -0.00191 -2.84462 D55 -0.84520 0.00000 0.00000 -0.00259 -0.00258 -0.84779 D56 -0.56938 0.00000 0.00000 -0.00227 -0.00228 -0.57166 D57 1.53673 -0.00002 0.00000 -0.00348 -0.00347 1.53325 D58 -2.74895 0.00001 0.00000 -0.00415 -0.00415 -2.75310 D59 3.00622 0.00004 0.00000 0.00466 0.00463 3.01085 D60 -1.17086 0.00003 0.00000 0.00344 0.00344 -1.16742 D61 0.82665 0.00005 0.00000 0.00277 0.00276 0.82941 D62 0.00214 0.00000 0.00000 -0.00220 -0.00219 -0.00005 D63 2.90178 0.00000 0.00000 -0.00129 -0.00128 2.90050 D64 -2.89891 0.00000 0.00000 -0.00141 -0.00141 -2.90033 D65 0.00072 0.00000 0.00000 -0.00050 -0.00050 0.00022 D66 1.13694 0.00002 0.00000 0.00081 0.00081 1.13775 D67 1.55594 -0.00001 0.00000 -0.00088 -0.00088 1.55506 D68 -0.59844 0.00000 0.00000 -0.00247 -0.00246 -0.60090 D69 2.99376 0.00004 0.00000 0.00227 0.00227 2.99603 D70 -1.76142 0.00002 0.00000 -0.00015 -0.00015 -1.76157 D71 -1.34242 -0.00001 0.00000 -0.00184 -0.00184 -1.34425 D72 2.78639 0.00000 0.00000 -0.00343 -0.00342 2.78298 D73 0.09540 0.00004 0.00000 0.00131 0.00131 0.09672 D74 -1.22803 -0.00004 0.00000 0.00367 0.00368 -1.22435 D75 0.95076 -0.00006 0.00000 0.00612 0.00607 0.95683 D76 2.94826 -0.00002 0.00000 0.00538 0.00539 2.95365 D77 -1.34252 0.00001 0.00000 0.00566 0.00567 -1.33685 D78 0.83627 -0.00001 0.00000 0.00810 0.00806 0.84433 D79 2.83377 0.00003 0.00000 0.00737 0.00737 2.84115 D80 0.56353 -0.00001 0.00000 0.00439 0.00438 0.56791 D81 2.74232 -0.00003 0.00000 0.00684 0.00677 2.74909 D82 -1.54336 0.00001 0.00000 0.00610 0.00608 -1.53728 D83 -3.01282 -0.00004 0.00000 -0.00005 -0.00003 -3.01285 D84 -0.83403 -0.00006 0.00000 0.00240 0.00236 -0.83167 D85 1.16348 -0.00001 0.00000 0.00166 0.00167 1.16515 D86 0.00431 0.00000 0.00000 -0.00200 -0.00199 0.00233 D87 -2.08565 0.00001 0.00000 -0.00110 -0.00110 -2.08674 D88 2.16325 0.00001 0.00000 -0.00051 -0.00051 2.16275 D89 -2.15288 0.00000 0.00000 -0.00452 -0.00452 -2.15740 D90 2.04035 0.00002 0.00000 -0.00362 -0.00363 2.03672 D91 0.00606 0.00001 0.00000 -0.00303 -0.00304 0.00302 D92 2.09529 -0.00001 0.00000 -0.00347 -0.00345 2.09184 D93 0.00533 0.00000 0.00000 -0.00256 -0.00256 0.00277 D94 -2.02895 0.00000 0.00000 -0.00198 -0.00197 -2.03092 D95 -0.79183 0.00004 0.00000 -0.00369 -0.00365 -0.79548 D96 1.39821 0.00002 0.00000 -0.00218 -0.00213 1.39608 D97 -2.81202 0.00001 0.00000 -0.00324 -0.00323 -2.81525 Item Value Threshold Converged? Maximum Force 0.000335 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.130339 0.001800 NO RMS Displacement 0.015252 0.001200 NO Predicted change in Energy=-3.255054D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.187706 -0.263527 -0.021468 2 8 0 -1.579131 -1.410497 -0.607167 3 6 0 -0.492590 -0.956740 -1.350488 4 6 0 -0.492650 0.432445 -1.349491 5 1 0 -3.264693 -0.264005 -0.235377 6 1 0 -2.020318 -0.263867 1.064414 7 1 0 -0.207855 -1.606331 -2.161444 8 1 0 -0.209896 1.082857 -2.160591 9 8 0 -1.580247 0.884538 -0.606468 10 6 0 1.417182 1.101931 -0.224524 11 6 0 2.365420 0.442087 -0.991707 12 6 0 2.365684 -0.965534 -0.992537 13 6 0 1.417930 -1.626914 -0.226245 14 6 0 0.961383 -1.042572 1.094877 15 6 0 0.962691 0.515553 1.096518 16 1 0 1.315160 2.182145 -0.318164 17 1 0 2.936493 0.983250 -1.743635 18 1 0 2.937138 -1.505590 -1.744986 19 1 0 1.316121 -2.707003 -0.321655 20 1 0 -0.023706 -1.447060 1.351910 21 1 0 1.648261 0.876734 1.875627 22 1 0 1.644174 -1.406580 1.875112 23 1 0 -0.021036 0.920997 1.357407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424411 0.000000 3 C 2.262798 1.392477 0.000000 4 C 2.263015 2.264491 1.389185 0.000000 5 H 1.098025 2.072147 3.067231 3.067656 0.000000 6 H 1.098707 2.074509 2.940370 2.940332 1.799424 7 H 3.209740 2.081953 1.077354 2.212912 3.854327 8 H 3.209413 3.241103 2.212722 1.077437 3.853865 9 O 1.424530 2.295036 2.264258 1.392601 2.072250 10 C 3.860171 3.928943 3.025417 2.315431 4.877074 11 C 4.708525 4.374862 3.202134 2.880394 5.724402 12 C 4.708413 3.988492 2.880614 3.201849 5.724210 13 C 3.860230 3.028913 2.315847 3.025386 4.876943 14 C 3.430728 3.080021 2.846264 3.203876 4.498384 15 C 3.432471 3.615670 3.205203 2.847435 4.500270 16 H 4.282454 4.622502 3.766464 2.719056 5.192838 17 H 5.547768 5.235690 3.959387 3.495392 6.502708 18 H 5.547726 4.658365 3.495698 3.959274 6.502551 19 H 4.282230 3.185110 2.719073 3.766196 5.192258 20 H 2.823086 2.501732 2.786256 3.324156 3.797776 21 H 4.428748 4.670305 4.284004 3.896444 5.467609 22 H 4.425708 4.068343 3.895204 4.283235 5.464121 23 H 2.828225 3.423898 3.328808 2.790771 3.802961 6 7 8 9 10 6 H 0.000000 7 H 3.936164 0.000000 8 H 3.935981 2.689189 0.000000 9 O 2.074691 3.241271 2.081464 0.000000 10 C 3.917035 3.705008 2.529052 3.029475 0.000000 11 C 4.894966 3.490851 2.899849 3.989042 1.386765 12 C 4.894935 2.898287 3.491972 4.375179 2.400814 13 C 3.917301 2.527567 3.705992 3.929508 2.728846 14 C 3.081858 3.505505 4.060470 3.614998 2.558801 15 C 3.083321 4.060404 3.507927 3.082669 1.515108 16 H 4.361182 4.479933 2.632255 3.185951 1.089055 17 H 5.831845 4.094804 3.175459 4.658738 2.151765 18 H 5.831893 3.174046 4.095926 5.236001 3.379532 19 H 4.361413 2.630362 4.480341 4.622687 3.811512 20 H 2.338602 3.521780 4.332760 3.419709 3.325455 21 H 3.926513 5.090060 4.448178 4.072361 2.124793 22 H 3.923203 4.445638 5.091343 4.669513 3.279120 23 H 2.342409 4.336428 3.526781 2.507843 2.145626 11 12 13 14 15 11 C 0.000000 12 C 1.407622 0.000000 13 C 2.400924 1.386674 0.000000 14 C 2.920508 2.517001 1.515010 0.000000 15 C 2.516690 2.919958 2.558732 1.558126 0.000000 16 H 2.141146 3.386187 3.811554 3.538452 2.214292 17 H 1.088291 2.165117 3.379566 4.007763 3.490144 18 H 2.165119 1.088302 2.151578 3.490389 4.007194 19 H 3.386262 2.141116 1.089064 2.214212 3.538502 20 H 3.843090 3.381935 2.145049 1.095480 2.211346 21 H 2.987446 3.483534 3.277067 2.182912 1.098849 22 H 3.486606 2.989734 2.124955 1.098851 2.182940 23 H 3.382730 3.844173 3.327226 2.211260 1.095521 16 17 18 19 20 16 H 0.000000 17 H 2.469421 0.000000 18 H 4.273877 2.488841 0.000000 19 H 4.889149 4.273828 2.469202 0.000000 20 H 4.213411 4.924590 4.284949 2.486647 0.000000 21 H 2.574446 3.843168 4.521671 4.216816 2.910287 22 H 4.218727 4.525120 3.845344 2.573812 1.748485 23 H 2.486654 4.285711 4.925847 4.215404 2.368065 21 22 23 21 H 0.000000 22 H 2.283318 0.000000 23 H 1.748445 2.908360 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 -2.401129 -0.000018 0.420507 2 8 0 -1.815808 -1.147322 -0.187801 3 6 0 -0.758462 -0.694082 -0.972395 4 6 0 -0.758084 0.695102 -0.971775 5 1 0 -3.485532 -0.000231 0.248085 6 1 0 -2.192194 -0.000123 1.499165 7 1 0 -0.505243 -1.343970 -1.793503 8 1 0 -0.506477 1.345218 -1.793306 9 8 0 -1.816237 1.147713 -0.187686 10 6 0 1.193704 1.364313 0.078892 11 6 0 2.111613 0.703987 -0.723934 12 6 0 2.111440 -0.703634 -0.724390 13 6 0 1.193601 -1.364532 0.077888 14 6 0 0.788255 -0.779708 1.415397 15 6 0 0.790074 0.778416 1.416561 16 1 0 1.088474 2.444534 -0.011059 17 1 0 2.653567 1.244783 -1.497371 18 1 0 2.653443 -1.244058 -1.498067 19 1 0 1.087895 -2.444615 -0.013251 20 1 0 -0.186360 -1.183835 1.710153 21 1 0 1.505141 1.139597 2.168689 22 1 0 1.500380 -1.143716 2.168955 23 1 0 -0.182800 1.184222 1.714898 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9108170 1.0131670 0.9490132 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.6256534490 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\exo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001173 -0.001458 -0.000450 Ang= -0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488666320 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0093 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 -0.000142554 0.000082982 -0.000286101 2 8 -0.000194586 -0.000206218 0.000194693 3 6 0.000310705 -0.000058465 -0.000172140 4 6 0.000150081 0.000068982 -0.000225198 5 1 0.000082436 0.000006623 -0.000077174 6 1 0.000150472 0.000005851 -0.000032774 7 1 -0.000067197 0.000034441 0.000044865 8 1 0.000035696 -0.000063340 0.000084388 9 8 -0.000239352 0.000148122 0.000342382 10 6 0.000013847 -0.000007897 -0.000005243 11 6 -0.000155508 0.000143581 0.000002641 12 6 -0.000072101 -0.000143578 -0.000000153 13 6 -0.000014390 0.000003178 0.000005481 14 6 0.000047973 -0.000019531 0.000088933 15 6 0.000009102 0.000006973 0.000064550 16 1 0.000021944 0.000008002 -0.000035517 17 1 -0.000013980 0.000000012 -0.000011996 18 1 -0.000010343 0.000005020 -0.000010894 19 1 0.000039469 -0.000005255 -0.000023979 20 1 -0.000014032 0.000016285 0.000050579 21 1 0.000043601 0.000013108 0.000004409 22 1 0.000037153 -0.000011487 0.000007126 23 1 -0.000018434 -0.000027388 -0.000008875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342382 RMS 0.000106764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000249846 RMS 0.000047043 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03236 0.00107 0.00139 0.00356 0.00533 Eigenvalues --- 0.01040 0.01092 0.01177 0.01201 0.01355 Eigenvalues --- 0.01509 0.01776 0.01980 0.02029 0.02406 Eigenvalues --- 0.02974 0.02998 0.03425 0.03784 0.03877 Eigenvalues --- 0.04752 0.05022 0.05429 0.05838 0.05941 Eigenvalues --- 0.06099 0.06299 0.06815 0.07251 0.07461 Eigenvalues --- 0.09058 0.09332 0.09379 0.10730 0.11339 Eigenvalues --- 0.11759 0.11993 0.13400 0.16041 0.16693 Eigenvalues --- 0.21158 0.22822 0.24042 0.24673 0.26953 Eigenvalues --- 0.27330 0.28730 0.29769 0.30045 0.30634 Eigenvalues --- 0.31554 0.32569 0.33388 0.34110 0.34977 Eigenvalues --- 0.35019 0.35086 0.35979 0.36143 0.36184 Eigenvalues --- 0.42363 0.45052 0.46230 Eigenvectors required to have negative eigenvalues: R12 R9 D18 D22 D34 1 0.50587 0.47025 -0.22331 0.20614 0.18747 R13 D24 D14 D11 R14 1 0.17673 -0.17523 -0.16495 -0.16381 0.16267 RFO step: Lambda0=1.289794230D-08 Lambda=-5.33215042D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00282539 RMS(Int)= 0.00000754 Iteration 2 RMS(Cart)= 0.00000905 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69175 0.00000 0.00000 0.00001 0.00001 2.69176 R2 2.07497 -0.00007 0.00000 0.00003 0.00003 2.07500 R3 2.07626 -0.00001 0.00000 -0.00015 -0.00015 2.07610 R4 2.69197 -0.00011 0.00000 -0.00022 -0.00022 2.69175 R5 2.63140 0.00017 0.00000 0.00122 0.00122 2.63262 R6 4.72759 0.00013 0.00000 0.00585 0.00585 4.73344 R7 2.62518 0.00013 0.00000 0.00005 0.00005 2.62523 R8 2.03590 -0.00007 0.00000 -0.00007 -0.00007 2.03583 R9 4.37632 -0.00002 0.00000 -0.00396 -0.00396 4.37235 R10 2.03606 -0.00009 0.00000 -0.00033 -0.00033 2.03573 R11 2.63163 0.00025 0.00000 0.00047 0.00047 2.63211 R12 4.37553 -0.00002 0.00000 0.00350 0.00350 4.37903 R13 4.77641 -0.00003 0.00000 0.00015 0.00015 4.77656 R14 4.77921 -0.00004 0.00000 -0.00075 -0.00075 4.77846 R15 2.62061 -0.00011 0.00000 -0.00038 -0.00038 2.62023 R16 2.86314 0.00006 0.00000 -0.00009 -0.00009 2.86305 R17 2.05802 0.00001 0.00000 0.00003 0.00003 2.05805 R18 2.66002 0.00011 0.00000 0.00023 0.00023 2.66025 R19 2.05657 0.00000 0.00000 0.00003 0.00003 2.05660 R20 2.62043 -0.00007 0.00000 0.00001 0.00001 2.62045 R21 2.05659 0.00000 0.00000 -0.00002 -0.00002 2.05657 R22 2.86295 0.00005 0.00000 0.00028 0.00028 2.86324 R23 2.05803 0.00000 0.00000 0.00001 0.00001 2.05805 R24 2.94443 0.00004 0.00000 0.00011 0.00011 2.94454 R25 2.07016 0.00007 0.00000 0.00004 0.00004 2.07020 R26 2.07653 0.00003 0.00000 0.00005 0.00005 2.07658 R27 2.07652 0.00003 0.00000 0.00009 0.00009 2.07661 R28 2.07023 0.00000 0.00000 0.00005 0.00005 2.07028 A1 1.91623 -0.00004 0.00000 -0.00008 -0.00008 1.91616 A2 1.91883 -0.00012 0.00000 -0.00104 -0.00104 1.91779 A3 1.87329 0.00022 0.00000 0.00123 0.00122 1.87451 A4 1.91981 0.00012 0.00000 0.00125 0.00125 1.92106 A5 1.91623 -0.00006 0.00000 -0.00018 -0.00017 1.91606 A6 1.91894 -0.00011 0.00000 -0.00120 -0.00120 1.91774 A7 1.86553 -0.00009 0.00000 0.00016 0.00015 1.86568 A8 1.52619 0.00004 0.00000 0.00498 0.00497 1.53117 A9 1.50840 -0.00001 0.00000 0.00024 0.00024 1.50864 A10 1.90228 -0.00001 0.00000 -0.00031 -0.00032 1.90196 A11 1.99496 -0.00003 0.00000 -0.00085 -0.00085 1.99412 A12 1.86532 -0.00001 0.00000 -0.00047 -0.00047 1.86484 A13 2.21868 0.00003 0.00000 -0.00057 -0.00057 2.21811 A14 1.86406 0.00001 0.00000 0.00108 0.00108 1.86514 A15 2.21820 0.00000 0.00000 0.00079 0.00079 2.21899 A16 1.90187 0.00002 0.00000 0.00079 0.00078 1.90265 A17 1.86445 -0.00002 0.00000 -0.00099 -0.00099 1.86346 A18 1.99395 -0.00001 0.00000 0.00110 0.00109 1.99505 A19 1.86615 -0.00001 0.00000 -0.00136 -0.00135 1.86480 A20 1.86555 -0.00012 0.00000 -0.00002 -0.00003 1.86552 A21 1.72909 -0.00005 0.00000 -0.00175 -0.00175 1.72734 A22 1.63514 0.00005 0.00000 -0.00051 -0.00051 1.63462 A23 1.73934 -0.00001 0.00000 0.00008 0.00008 1.73942 A24 1.58361 -0.00005 0.00000 -0.00173 -0.00173 1.58189 A25 2.06187 0.00004 0.00000 -0.00054 -0.00054 2.06133 A26 1.45191 -0.00001 0.00000 -0.00002 -0.00002 1.45189 A27 2.09823 -0.00001 0.00000 0.00074 0.00074 2.09897 A28 2.08110 -0.00001 0.00000 -0.00017 -0.00017 2.08093 A29 2.01612 0.00002 0.00000 0.00043 0.00043 2.01655 A30 2.06720 0.00003 0.00000 0.00040 0.00040 2.06760 A31 2.09953 -0.00002 0.00000 -0.00023 -0.00023 2.09929 A32 2.09065 -0.00001 0.00000 -0.00014 -0.00014 2.09051 A33 2.06747 0.00000 0.00000 -0.00028 -0.00028 2.06718 A34 2.09064 0.00000 0.00000 -0.00008 -0.00008 2.09056 A35 2.09934 0.00000 0.00000 0.00014 0.00014 2.09948 A36 1.72901 -0.00006 0.00000 -0.00040 -0.00040 1.72861 A37 1.63394 0.00005 0.00000 0.00195 0.00196 1.63590 A38 1.73894 0.00001 0.00000 0.00004 0.00004 1.73898 A39 1.58344 -0.00004 0.00000 -0.00046 -0.00046 1.58297 A40 2.06085 0.00003 0.00000 0.00198 0.00197 2.06283 A41 1.45138 0.00000 0.00000 -0.00003 -0.00003 1.45135 A42 2.09889 0.00000 0.00000 -0.00045 -0.00045 2.09844 A43 2.08117 -0.00001 0.00000 -0.00035 -0.00035 2.08082 A44 2.01612 0.00002 0.00000 0.00013 0.00013 2.01624 A45 1.96749 0.00000 0.00000 0.00006 0.00006 1.96754 A46 1.91046 0.00000 0.00000 0.00032 0.00033 1.91079 A47 1.87985 0.00000 0.00000 -0.00044 -0.00044 1.87941 A48 1.94953 -0.00001 0.00000 -0.00049 -0.00049 1.94903 A49 1.90709 0.00000 0.00000 0.00019 0.00020 1.90729 A50 1.84402 0.00002 0.00000 0.00038 0.00038 1.84440 A51 1.96747 0.00000 0.00000 -0.00001 -0.00001 1.96746 A52 1.87952 -0.00001 0.00000 0.00008 0.00008 1.87960 A53 1.91109 0.00000 0.00000 -0.00018 -0.00018 1.91092 A54 1.90706 0.00001 0.00000 0.00019 0.00019 1.90725 A55 1.94936 -0.00001 0.00000 -0.00038 -0.00038 1.94898 A56 1.84392 0.00001 0.00000 0.00034 0.00034 1.84425 A57 1.94976 -0.00001 0.00000 -0.00257 -0.00257 1.94719 D1 2.24651 -0.00001 0.00000 -0.00837 -0.00837 2.23814 D2 -2.54474 0.00000 0.00000 -0.00659 -0.00660 -2.55133 D3 -1.92233 0.00003 0.00000 -0.00753 -0.00753 -1.92986 D4 -0.43039 0.00004 0.00000 -0.00575 -0.00575 -0.43615 D5 0.16445 -0.00005 0.00000 -0.00883 -0.00884 0.15561 D6 1.65638 -0.00004 0.00000 -0.00706 -0.00706 1.64932 D7 -0.16507 0.00005 0.00000 0.00983 0.00983 -0.15524 D8 -2.24714 0.00001 0.00000 0.00930 0.00930 -2.23784 D9 1.92163 -0.00003 0.00000 0.00863 0.00863 1.93026 D10 -0.10213 0.00005 0.00000 0.00460 0.00460 -0.09754 D11 -2.69990 0.00005 0.00000 0.00726 0.00726 -2.69264 D12 1.90638 0.00005 0.00000 0.00546 0.00546 1.91184 D13 -1.60723 0.00000 0.00000 -0.00068 -0.00068 -1.60791 D14 2.07819 0.00000 0.00000 0.00198 0.00198 2.08017 D15 0.40129 0.00000 0.00000 0.00018 0.00018 0.40147 D16 -1.78782 0.00008 0.00000 -0.00003 -0.00002 -1.78785 D17 0.08151 -0.00002 0.00000 -0.00028 -0.00028 0.08124 D18 -2.50626 -0.00001 0.00000 -0.00326 -0.00326 -2.50952 D19 -0.00103 0.00000 0.00000 0.00162 0.00162 0.00058 D20 2.00928 -0.00001 0.00000 -0.00009 -0.00009 2.00919 D21 0.00253 -0.00004 0.00000 -0.00645 -0.00645 -0.00392 D22 2.50776 -0.00002 0.00000 -0.00158 -0.00158 2.50618 D23 -1.76511 -0.00003 0.00000 -0.00328 -0.00328 -1.76840 D24 1.76759 0.00000 0.00000 -0.00312 -0.00312 1.76447 D25 -2.01036 0.00002 0.00000 0.00176 0.00176 -2.00861 D26 -0.00005 0.00001 0.00000 0.00005 0.00005 0.00000 D27 -3.01978 0.00000 0.00000 -0.00054 -0.00054 -3.02032 D28 -0.90052 0.00000 0.00000 -0.00064 -0.00063 -0.90115 D29 1.13538 0.00003 0.00000 -0.00007 -0.00006 1.13532 D30 -0.98573 -0.00002 0.00000 -0.00061 -0.00061 -0.98634 D31 1.13352 -0.00002 0.00000 -0.00070 -0.00070 1.13282 D32 -3.11376 0.00001 0.00000 -0.00013 -0.00013 -3.11389 D33 0.10376 -0.00005 0.00000 -0.00715 -0.00715 0.09661 D34 2.69865 -0.00003 0.00000 -0.00307 -0.00307 2.69557 D35 -1.90545 -0.00003 0.00000 -0.00568 -0.00568 -1.91113 D36 0.98590 0.00001 0.00000 0.00024 0.00024 0.98614 D37 -1.13296 0.00001 0.00000 -0.00010 -0.00010 -1.13306 D38 3.11400 -0.00002 0.00000 -0.00044 -0.00044 3.11356 D39 3.02007 0.00001 0.00000 0.00000 0.00000 3.02007 D40 0.90121 0.00002 0.00000 -0.00034 -0.00034 0.90087 D41 -1.13501 -0.00002 0.00000 -0.00068 -0.00068 -1.13570 D42 -1.13778 -0.00005 0.00000 -0.00042 -0.00042 -1.13820 D43 1.76123 -0.00003 0.00000 -0.00033 -0.00033 1.76089 D44 -1.55490 -0.00003 0.00000 -0.00033 -0.00033 -1.55523 D45 1.34411 -0.00002 0.00000 -0.00025 -0.00025 1.34386 D46 0.60215 -0.00002 0.00000 -0.00191 -0.00191 0.60024 D47 -2.78202 -0.00001 0.00000 -0.00183 -0.00183 -2.78386 D48 -2.99657 0.00000 0.00000 0.00065 0.00065 -2.99592 D49 -0.09756 0.00002 0.00000 0.00073 0.00073 -0.09683 D50 1.22130 -0.00001 0.00000 0.00125 0.00125 1.22254 D51 -2.95698 -0.00001 0.00000 0.00153 0.00153 -2.95544 D52 -0.96014 0.00000 0.00000 0.00188 0.00188 -0.95826 D53 1.33365 -0.00002 0.00000 0.00121 0.00121 1.33486 D54 -2.84462 -0.00002 0.00000 0.00150 0.00150 -2.84313 D55 -0.84779 -0.00001 0.00000 0.00184 0.00184 -0.84594 D56 -0.57166 0.00002 0.00000 0.00347 0.00347 -0.56819 D57 1.53325 0.00002 0.00000 0.00376 0.00376 1.53701 D58 -2.75310 0.00003 0.00000 0.00411 0.00411 -2.74899 D59 3.01085 0.00000 0.00000 0.00115 0.00115 3.01200 D60 -1.16742 0.00001 0.00000 0.00144 0.00144 -1.16599 D61 0.82941 0.00002 0.00000 0.00179 0.00179 0.83120 D62 -0.00005 0.00001 0.00000 0.00081 0.00081 0.00076 D63 2.90050 0.00001 0.00000 -0.00020 -0.00019 2.90031 D64 -2.90033 -0.00001 0.00000 0.00074 0.00074 -2.89959 D65 0.00022 0.00000 0.00000 -0.00026 -0.00026 -0.00004 D66 1.13775 0.00003 0.00000 0.00087 0.00087 1.13861 D67 1.55506 0.00002 0.00000 0.00082 0.00082 1.55588 D68 -0.60090 0.00001 0.00000 -0.00109 -0.00109 -0.60198 D69 2.99603 -0.00001 0.00000 0.00054 0.00054 2.99657 D70 -1.76157 0.00002 0.00000 0.00190 0.00190 -1.75966 D71 -1.34425 0.00001 0.00000 0.00186 0.00186 -1.34239 D72 2.78298 0.00001 0.00000 -0.00005 -0.00005 2.78293 D73 0.09672 -0.00001 0.00000 0.00158 0.00158 0.09829 D74 -1.22435 0.00002 0.00000 0.00204 0.00204 -1.22231 D75 0.95683 0.00000 0.00000 0.00168 0.00168 0.95851 D76 2.95365 0.00003 0.00000 0.00206 0.00206 2.95570 D77 -1.33685 0.00001 0.00000 0.00208 0.00208 -1.33477 D78 0.84433 -0.00001 0.00000 0.00173 0.00173 0.84606 D79 2.84115 0.00002 0.00000 0.00210 0.00210 2.84325 D80 0.56791 -0.00002 0.00000 0.00267 0.00267 0.57058 D81 2.74909 -0.00004 0.00000 0.00232 0.00232 2.75141 D82 -1.53728 -0.00002 0.00000 0.00269 0.00269 -1.53459 D83 -3.01285 -0.00001 0.00000 0.00099 0.00099 -3.01186 D84 -0.83167 -0.00003 0.00000 0.00064 0.00064 -0.83103 D85 1.16515 -0.00001 0.00000 0.00101 0.00101 1.16616 D86 0.00233 0.00001 0.00000 -0.00359 -0.00359 -0.00126 D87 -2.08674 0.00001 0.00000 -0.00382 -0.00382 -2.09056 D88 2.16275 0.00000 0.00000 -0.00412 -0.00412 2.15862 D89 -2.15740 0.00002 0.00000 -0.00368 -0.00369 -2.16108 D90 2.03672 0.00003 0.00000 -0.00391 -0.00391 2.03281 D91 0.00302 0.00002 0.00000 -0.00422 -0.00422 -0.00119 D92 2.09184 0.00000 0.00000 -0.00398 -0.00398 2.08787 D93 0.00277 0.00001 0.00000 -0.00420 -0.00420 -0.00143 D94 -2.03092 -0.00001 0.00000 -0.00451 -0.00451 -2.03543 D95 -0.79548 0.00004 0.00000 0.00082 0.00082 -0.79466 D96 1.39608 0.00002 0.00000 0.00078 0.00078 1.39686 D97 -2.81525 0.00003 0.00000 0.00098 0.00098 -2.81427 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.020464 0.001800 NO RMS Displacement 0.002825 0.001200 NO Predicted change in Energy=-2.659195D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.190866 -0.263646 -0.023918 2 8 0 -1.578067 -1.411109 -0.604233 3 6 0 -0.491674 -0.956989 -1.348753 4 6 0 -0.492922 0.432223 -1.348430 5 1 0 -3.266171 -0.264044 -0.246206 6 1 0 -2.030584 -0.263931 1.062953 7 1 0 -0.209274 -1.606222 -2.160763 8 1 0 -0.208709 1.083058 -2.158446 9 8 0 -1.579228 0.884861 -0.603383 10 6 0 1.418904 1.102232 -0.223351 11 6 0 2.364946 0.441868 -0.992432 12 6 0 2.364661 -0.965876 -0.993693 13 6 0 1.417477 -1.626779 -0.226272 14 6 0 0.964388 -1.042444 1.096215 15 6 0 0.964257 0.515739 1.097530 16 1 0 1.317156 2.182461 -0.317295 17 1 0 2.934766 0.982913 -1.745414 18 1 0 2.934211 -1.505846 -1.747633 19 1 0 1.315511 -2.706870 -0.321575 20 1 0 -0.019724 -1.447295 1.356486 21 1 0 1.648881 0.877929 1.877067 22 1 0 1.650165 -1.405869 1.874141 23 1 0 -0.020294 0.919951 1.357325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424416 0.000000 3 C 2.263442 1.393121 0.000000 4 C 2.263090 2.264783 1.389213 0.000000 5 H 1.098041 2.072109 3.064901 3.064408 0.000000 6 H 1.098626 2.073717 2.943621 2.943434 1.800159 7 H 3.208632 2.081933 1.077317 2.212600 3.848582 8 H 3.209169 3.242158 2.213022 1.077260 3.849600 9 O 1.424411 2.295970 2.265119 1.392851 2.072037 10 C 3.864691 3.929859 3.026091 2.317281 4.880283 11 C 4.710752 4.373965 3.200631 2.879971 5.724041 12 C 4.710246 3.986855 2.878332 3.200984 5.723423 13 C 3.862541 3.026987 2.313750 3.024625 4.877910 14 C 3.437565 3.080830 2.846978 3.205414 4.506177 15 C 3.438006 3.615543 3.205147 2.848344 4.506685 16 H 4.286692 4.623678 3.767217 2.720837 5.195896 17 H 5.548834 5.234434 3.957405 3.494267 6.500319 18 H 5.548033 4.655855 3.492425 3.957362 6.499315 19 H 4.283997 3.183031 2.717185 3.765470 5.192773 20 H 2.832031 2.504828 2.789526 3.327623 3.808953 21 H 4.434027 4.670090 4.284252 3.897410 5.474498 22 H 4.434052 4.069870 3.895640 4.284432 5.474486 23 H 2.831981 3.421726 3.326855 2.789689 3.809052 6 7 8 9 10 6 H 0.000000 7 H 3.938434 0.000000 8 H 3.938403 2.689281 0.000000 9 O 2.073674 3.241557 2.082264 0.000000 10 C 3.926825 3.706784 2.528653 3.029929 0.000000 11 C 4.903412 3.490885 2.897311 3.987995 1.386564 12 C 4.903132 2.897799 3.489558 4.373995 2.401031 13 C 3.925377 2.527646 3.704187 3.928205 2.729013 14 C 3.094681 3.507596 4.060386 3.615677 2.558803 15 C 3.094860 4.061571 3.507004 3.081992 1.515059 16 H 4.370045 4.481348 2.631879 3.186637 1.089071 17 H 5.839200 4.094035 3.172076 4.657252 2.151453 18 H 5.838745 3.172105 4.092571 5.234110 3.379594 19 H 4.368207 2.630401 4.478940 4.621630 3.811771 20 H 2.351611 3.525936 4.335107 3.422293 3.326503 21 H 3.937650 5.091936 4.447256 4.071040 2.124843 22 H 3.938269 4.447257 5.090376 4.670604 3.277732 23 H 2.351489 4.335228 3.524591 2.505171 2.145473 11 12 13 14 15 11 C 0.000000 12 C 1.407745 0.000000 13 C 2.400833 1.386682 0.000000 14 C 2.920136 2.516812 1.515160 0.000000 15 C 2.517008 2.920536 2.558954 1.558184 0.000000 16 H 2.140873 3.386268 3.811649 3.538711 2.214550 17 H 1.088305 2.165152 3.379416 4.007408 3.490486 18 H 2.165174 1.088292 2.151661 3.490331 4.007802 19 H 3.386136 2.140915 1.089071 2.214437 3.538707 20 H 3.843566 3.382366 2.145434 1.095500 2.211058 21 H 2.989469 3.486147 3.278894 2.183138 1.098895 22 H 3.484578 2.988071 2.124777 1.098880 2.183156 23 H 3.382202 3.843389 3.325778 2.211057 1.095546 16 17 18 19 20 16 H 0.000000 17 H 2.468826 0.000000 18 H 4.273680 2.488760 0.000000 19 H 4.889334 4.273617 2.469066 0.000000 20 H 4.214727 4.925110 4.285407 2.487021 0.000000 21 H 2.574310 3.845373 4.524699 4.218524 2.908936 22 H 4.217749 4.523014 3.843958 2.574056 1.748774 23 H 2.487380 4.285246 4.924871 4.213895 2.367246 21 22 23 21 H 0.000000 22 H 2.283800 0.000000 23 H 1.748726 2.909806 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 -2.404686 0.000848 0.417606 2 8 0 -1.815111 -1.147893 -0.183856 3 6 0 -0.757910 -0.695563 -0.970310 4 6 0 -0.758550 0.693648 -0.972302 5 1 0 -3.487733 0.000606 0.236768 6 1 0 -2.202792 0.002314 1.497521 7 1 0 -0.507174 -1.346301 -1.791457 8 1 0 -0.505369 1.342978 -1.793739 9 8 0 -1.815255 1.148075 -0.186869 10 6 0 1.195350 1.364607 0.077402 11 6 0 2.110882 0.702483 -0.726309 12 6 0 2.109947 -0.705261 -0.725163 13 6 0 1.192643 -1.364404 0.079182 14 6 0 0.790915 -0.777619 1.417093 15 6 0 0.791502 0.780564 1.415761 16 1 0 1.090533 2.444727 -0.014404 17 1 0 2.651604 1.241978 -1.501534 18 1 0 2.649898 -1.246780 -1.499495 19 1 0 1.086631 -2.444603 -0.010299 20 1 0 -0.182651 -1.181546 1.715645 21 1 0 1.505707 1.143727 2.167821 22 1 0 1.505899 -1.140072 2.168733 23 1 0 -0.182175 1.185698 1.712477 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9105075 1.0128798 0.9486824 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5548943907 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\exo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000714 -0.000165 0.000074 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488668686 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0093 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 -0.000007417 -0.000046781 0.000008797 2 8 0.000019506 0.000012040 -0.000039945 3 6 -0.000111644 0.000002102 0.000006551 4 6 0.000061529 0.000016062 0.000041777 5 1 -0.000004623 -0.000002299 0.000017757 6 1 -0.000017150 0.000004382 0.000013074 7 1 0.000045634 0.000008177 0.000009608 8 1 -0.000027483 -0.000000657 0.000000743 9 8 0.000074859 0.000000477 -0.000087773 10 6 -0.000016292 -0.000007819 -0.000006187 11 6 -0.000018157 0.000017008 -0.000006932 12 6 -0.000042397 -0.000000253 -0.000031627 13 6 0.000013872 0.000005875 0.000030853 14 6 0.000021472 -0.000005788 0.000005709 15 6 0.000009525 -0.000004294 0.000019147 16 1 0.000009558 -0.000001542 0.000000486 17 1 0.000004080 -0.000000603 0.000001709 18 1 0.000000081 0.000000219 -0.000001160 19 1 0.000004499 -0.000002596 -0.000008365 20 1 -0.000017384 0.000008674 0.000023768 21 1 -0.000001133 0.000001750 -0.000000287 22 1 -0.000002113 -0.000002116 -0.000003154 23 1 0.000001177 -0.000002019 0.000005450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111644 RMS 0.000026127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072732 RMS 0.000010431 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03236 0.00114 0.00170 0.00372 0.00531 Eigenvalues --- 0.01055 0.01090 0.01176 0.01205 0.01361 Eigenvalues --- 0.01497 0.01776 0.01978 0.02027 0.02401 Eigenvalues --- 0.02972 0.02997 0.03426 0.03784 0.03872 Eigenvalues --- 0.04753 0.05005 0.05425 0.05837 0.05941 Eigenvalues --- 0.06100 0.06301 0.06815 0.07251 0.07459 Eigenvalues --- 0.09058 0.09340 0.09380 0.10732 0.11339 Eigenvalues --- 0.11759 0.11993 0.13401 0.16042 0.16694 Eigenvalues --- 0.21168 0.22823 0.24043 0.24688 0.26960 Eigenvalues --- 0.27333 0.28734 0.29796 0.30046 0.30637 Eigenvalues --- 0.31554 0.32569 0.33390 0.34109 0.34977 Eigenvalues --- 0.35019 0.35087 0.35983 0.36143 0.36184 Eigenvalues --- 0.42366 0.45052 0.46230 Eigenvectors required to have negative eigenvalues: R12 R9 D18 D22 D34 1 0.50516 0.47109 -0.22280 0.20640 0.18771 R13 D24 D14 D11 R14 1 0.17684 -0.17481 -0.16517 -0.16469 0.16293 RFO step: Lambda0=1.200520856D-09 Lambda=-4.91480015D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040978 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69176 -0.00001 0.00000 0.00001 0.00001 2.69177 R2 2.07500 0.00000 0.00000 -0.00002 -0.00002 2.07498 R3 2.07610 0.00001 0.00000 0.00004 0.00004 2.07614 R4 2.69175 0.00005 0.00000 0.00010 0.00010 2.69185 R5 2.63262 -0.00002 0.00000 -0.00039 -0.00039 2.63222 R6 4.73344 0.00002 0.00000 0.00268 0.00268 4.73612 R7 2.62523 -0.00001 0.00000 -0.00001 -0.00001 2.62523 R8 2.03583 0.00000 0.00000 -0.00007 -0.00007 2.03577 R9 4.37235 0.00000 0.00000 0.00260 0.00260 4.37495 R10 2.03573 -0.00001 0.00000 0.00003 0.00003 2.03576 R11 2.63211 -0.00007 0.00000 0.00008 0.00008 2.63219 R12 4.37903 -0.00001 0.00000 -0.00252 -0.00252 4.37651 R13 4.77656 -0.00001 0.00000 -0.00035 -0.00035 4.77621 R14 4.77846 -0.00001 0.00000 -0.00032 -0.00032 4.77814 R15 2.62023 -0.00002 0.00000 0.00009 0.00009 2.62031 R16 2.86305 0.00002 0.00000 0.00011 0.00011 2.86316 R17 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R18 2.66025 0.00000 0.00000 0.00001 0.00001 2.66026 R19 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R20 2.62045 -0.00001 0.00000 -0.00013 -0.00013 2.62032 R21 2.05657 0.00000 0.00000 0.00001 0.00001 2.05659 R22 2.86324 0.00000 0.00000 -0.00008 -0.00008 2.86316 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.94454 0.00000 0.00000 0.00000 0.00000 2.94455 R25 2.07020 0.00002 0.00000 0.00009 0.00009 2.07029 R26 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R27 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07659 R28 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 A1 1.91616 0.00001 0.00000 0.00001 0.00001 1.91617 A2 1.91779 0.00002 0.00000 0.00008 0.00008 1.91787 A3 1.87451 -0.00003 0.00000 -0.00011 -0.00011 1.87440 A4 1.92106 -0.00002 0.00000 -0.00014 -0.00014 1.92092 A5 1.91606 0.00001 0.00000 0.00007 0.00007 1.91613 A6 1.91774 0.00001 0.00000 0.00009 0.00009 1.91782 A7 1.86568 0.00000 0.00000 -0.00013 -0.00013 1.86555 A8 1.53117 0.00000 0.00000 -0.00039 -0.00039 1.53077 A9 1.50864 0.00001 0.00000 -0.00010 -0.00010 1.50855 A10 1.90196 0.00001 0.00000 0.00040 0.00040 1.90237 A11 1.99412 0.00001 0.00000 0.00060 0.00060 1.99472 A12 1.86484 0.00000 0.00000 0.00006 0.00006 1.86490 A13 2.21811 -0.00001 0.00000 0.00033 0.00032 2.21844 A14 1.86514 -0.00001 0.00000 -0.00071 -0.00071 1.86443 A15 2.21899 0.00001 0.00000 -0.00041 -0.00041 2.21858 A16 1.90265 -0.00001 0.00000 -0.00039 -0.00039 1.90226 A17 1.86346 0.00001 0.00000 0.00071 0.00071 1.86418 A18 1.99505 -0.00001 0.00000 -0.00054 -0.00054 1.99451 A19 1.86480 0.00000 0.00000 0.00039 0.00039 1.86519 A20 1.86552 0.00002 0.00000 0.00008 0.00008 1.86560 A21 1.72734 -0.00002 0.00000 0.00016 0.00016 1.72751 A22 1.63462 0.00001 0.00000 0.00063 0.00063 1.63526 A23 1.73942 0.00000 0.00000 0.00000 0.00000 1.73942 A24 1.58189 -0.00001 0.00000 0.00009 0.00009 1.58197 A25 2.06133 0.00001 0.00000 0.00069 0.00069 2.06202 A26 1.45189 0.00000 0.00000 -0.00002 -0.00002 1.45187 A27 2.09897 0.00001 0.00000 -0.00012 -0.00012 2.09885 A28 2.08093 -0.00001 0.00000 -0.00012 -0.00012 2.08081 A29 2.01655 0.00000 0.00000 -0.00011 -0.00011 2.01644 A30 2.06760 0.00000 0.00000 -0.00017 -0.00017 2.06742 A31 2.09929 0.00000 0.00000 0.00008 0.00008 2.09937 A32 2.09051 0.00000 0.00000 0.00002 0.00002 2.09053 A33 2.06718 0.00000 0.00000 0.00020 0.00020 2.06738 A34 2.09056 0.00000 0.00000 -0.00002 -0.00002 2.09054 A35 2.09948 0.00000 0.00000 -0.00008 -0.00008 2.09939 A36 1.72861 -0.00002 0.00000 -0.00086 -0.00086 1.72775 A37 1.63590 0.00001 0.00000 -0.00014 -0.00014 1.63576 A38 1.73898 0.00000 0.00000 0.00006 0.00006 1.73903 A39 1.58297 -0.00002 0.00000 -0.00096 -0.00095 1.58202 A40 2.06283 0.00001 0.00000 -0.00010 -0.00010 2.06273 A41 1.45135 0.00000 0.00000 0.00012 0.00012 1.45147 A42 2.09844 0.00001 0.00000 0.00023 0.00023 2.09867 A43 2.08082 0.00000 0.00000 0.00003 0.00003 2.08085 A44 2.01624 0.00000 0.00000 0.00018 0.00018 2.01642 A45 1.96754 0.00000 0.00000 -0.00001 -0.00001 1.96753 A46 1.91079 0.00000 0.00000 0.00022 0.00022 1.91101 A47 1.87941 0.00000 0.00000 -0.00001 -0.00001 1.87940 A48 1.94903 0.00000 0.00000 -0.00010 -0.00010 1.94893 A49 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A50 1.84440 0.00000 0.00000 -0.00009 -0.00009 1.84431 A51 1.96746 -0.00001 0.00000 0.00002 0.00002 1.96749 A52 1.87960 0.00000 0.00000 -0.00003 -0.00003 1.87957 A53 1.91092 0.00000 0.00000 -0.00001 -0.00001 1.91091 A54 1.90725 0.00000 0.00000 0.00006 0.00006 1.90731 A55 1.94898 0.00000 0.00000 -0.00006 -0.00006 1.94892 A56 1.84425 0.00000 0.00000 0.00002 0.00002 1.84427 A57 1.94719 -0.00001 0.00000 -0.00028 -0.00028 1.94690 D1 2.23814 0.00000 0.00000 0.00059 0.00059 2.23873 D2 -2.55133 0.00001 0.00000 0.00038 0.00038 -2.55096 D3 -1.92986 -0.00001 0.00000 0.00048 0.00048 -1.92938 D4 -0.43615 0.00000 0.00000 0.00026 0.00026 -0.43588 D5 0.15561 0.00000 0.00000 0.00057 0.00057 0.15618 D6 1.64932 0.00001 0.00000 0.00035 0.00035 1.64967 D7 -0.15524 -0.00001 0.00000 -0.00103 -0.00103 -0.15628 D8 -2.23784 -0.00001 0.00000 -0.00102 -0.00102 -2.23885 D9 1.93026 0.00000 0.00000 -0.00095 -0.00095 1.92931 D10 -0.09754 0.00000 0.00000 0.00008 0.00008 -0.09746 D11 -2.69264 0.00000 0.00000 -0.00192 -0.00192 -2.69457 D12 1.91184 0.00000 0.00000 -0.00051 -0.00051 1.91133 D13 -1.60791 0.00000 0.00000 0.00051 0.00051 -1.60740 D14 2.08017 0.00000 0.00000 -0.00149 -0.00149 2.07868 D15 0.40147 0.00000 0.00000 -0.00008 -0.00008 0.40139 D16 -1.78785 -0.00001 0.00000 0.00005 0.00005 -1.78780 D17 0.08124 -0.00001 0.00000 -0.00005 -0.00005 0.08119 D18 -2.50952 0.00001 0.00000 0.00170 0.00170 -2.50782 D19 0.00058 -0.00001 0.00000 -0.00074 -0.00074 -0.00015 D20 2.00919 0.00000 0.00000 -0.00010 -0.00010 2.00909 D21 -0.00392 0.00003 0.00000 0.00416 0.00416 0.00023 D22 2.50618 0.00001 0.00000 0.00172 0.00172 2.50790 D23 -1.76840 0.00001 0.00000 0.00235 0.00235 -1.76604 D24 1.76447 0.00001 0.00000 0.00180 0.00180 1.76627 D25 -2.00861 -0.00001 0.00000 -0.00064 -0.00064 -2.00924 D26 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 D27 -3.02032 -0.00001 0.00000 -0.00024 -0.00024 -3.02055 D28 -0.90115 0.00000 0.00000 -0.00018 -0.00018 -0.90134 D29 1.13532 0.00000 0.00000 -0.00002 -0.00002 1.13529 D30 -0.98634 0.00000 0.00000 -0.00009 -0.00009 -0.98643 D31 1.13282 0.00001 0.00000 -0.00004 -0.00004 1.13279 D32 -3.11389 0.00001 0.00000 0.00012 0.00012 -3.11377 D33 0.09661 0.00001 0.00000 0.00109 0.00109 0.09770 D34 2.69557 0.00000 0.00000 -0.00096 -0.00096 2.69461 D35 -1.91113 0.00000 0.00000 0.00024 0.00024 -1.91089 D36 0.98614 0.00001 0.00000 0.00020 0.00020 0.98634 D37 -1.13306 0.00001 0.00000 0.00016 0.00016 -1.13290 D38 3.11356 0.00000 0.00000 0.00013 0.00013 3.11368 D39 3.02007 0.00001 0.00000 0.00029 0.00029 3.02036 D40 0.90087 0.00000 0.00000 0.00025 0.00025 0.90112 D41 -1.13570 0.00000 0.00000 0.00022 0.00022 -1.13548 D42 -1.13820 -0.00001 0.00000 -0.00022 -0.00022 -1.13842 D43 1.76089 0.00000 0.00000 -0.00055 -0.00055 1.76034 D44 -1.55523 -0.00001 0.00000 -0.00026 -0.00026 -1.55549 D45 1.34386 0.00000 0.00000 -0.00058 -0.00058 1.34328 D46 0.60024 0.00000 0.00000 0.00060 0.00060 0.60084 D47 -2.78386 0.00000 0.00000 0.00027 0.00027 -2.78358 D48 -2.99592 0.00000 0.00000 -0.00029 -0.00029 -2.99621 D49 -0.09683 0.00000 0.00000 -0.00062 -0.00062 -0.09745 D50 1.22254 -0.00001 0.00000 -0.00001 -0.00001 1.22254 D51 -2.95544 -0.00001 0.00000 0.00006 0.00006 -2.95538 D52 -0.95826 0.00000 0.00000 0.00006 0.00006 -0.95820 D53 1.33486 0.00000 0.00000 0.00002 0.00002 1.33488 D54 -2.84313 0.00000 0.00000 0.00008 0.00008 -2.84304 D55 -0.84594 0.00000 0.00000 0.00009 0.00009 -0.84586 D56 -0.56819 0.00000 0.00000 -0.00056 -0.00056 -0.56875 D57 1.53701 0.00000 0.00000 -0.00050 -0.00050 1.53651 D58 -2.74899 0.00000 0.00000 -0.00049 -0.00049 -2.74948 D59 3.01200 0.00000 0.00000 0.00029 0.00029 3.01229 D60 -1.16599 0.00000 0.00000 0.00036 0.00036 -1.16563 D61 0.83120 0.00001 0.00000 0.00036 0.00036 0.83156 D62 0.00076 0.00000 0.00000 -0.00079 -0.00079 -0.00003 D63 2.90031 0.00000 0.00000 -0.00038 -0.00038 2.89992 D64 -2.89959 -0.00001 0.00000 -0.00047 -0.00047 -2.90005 D65 -0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00010 D66 1.13861 0.00001 0.00000 0.00023 0.00023 1.13884 D67 1.55588 0.00001 0.00000 0.00016 0.00016 1.55604 D68 -0.60198 0.00001 0.00000 0.00087 0.00087 -0.60112 D69 2.99657 0.00000 0.00000 -0.00024 -0.00024 2.99633 D70 -1.75966 0.00001 0.00000 -0.00019 -0.00019 -1.75985 D71 -1.34239 0.00000 0.00000 -0.00025 -0.00025 -1.34265 D72 2.78293 0.00000 0.00000 0.00045 0.00045 2.78338 D73 0.09829 -0.00001 0.00000 -0.00066 -0.00066 0.09764 D74 -1.22231 0.00000 0.00000 0.00023 0.00023 -1.22208 D75 0.95851 0.00000 0.00000 0.00026 0.00026 0.95878 D76 2.95570 0.00000 0.00000 0.00026 0.00026 2.95597 D77 -1.33477 0.00000 0.00000 0.00041 0.00041 -1.33436 D78 0.84606 0.00000 0.00000 0.00044 0.00044 0.84650 D79 2.84325 0.00001 0.00000 0.00044 0.00044 2.84369 D80 0.57058 -0.00001 0.00000 -0.00082 -0.00082 0.56976 D81 2.75141 -0.00001 0.00000 -0.00079 -0.00079 2.75062 D82 -1.53459 -0.00001 0.00000 -0.00079 -0.00079 -1.53538 D83 -3.01186 0.00000 0.00000 0.00021 0.00021 -3.01165 D84 -0.83103 0.00000 0.00000 0.00024 0.00024 -0.83079 D85 1.16616 0.00000 0.00000 0.00024 0.00024 1.16640 D86 -0.00126 0.00000 0.00000 0.00062 0.00062 -0.00064 D87 -2.09056 0.00000 0.00000 0.00061 0.00061 -2.08995 D88 2.15862 0.00000 0.00000 0.00058 0.00058 2.15921 D89 -2.16108 0.00001 0.00000 0.00042 0.00042 -2.16067 D90 2.03281 0.00000 0.00000 0.00040 0.00040 2.03321 D91 -0.00119 0.00001 0.00000 0.00038 0.00038 -0.00082 D92 2.08787 0.00000 0.00000 0.00059 0.00059 2.08846 D93 -0.00143 0.00000 0.00000 0.00058 0.00058 -0.00085 D94 -2.03543 0.00000 0.00000 0.00055 0.00055 -2.03488 D95 -0.79466 0.00001 0.00000 -0.00035 -0.00035 -0.79501 D96 1.39686 0.00001 0.00000 -0.00027 -0.00027 1.39658 D97 -2.81427 0.00001 0.00000 -0.00040 -0.00040 -2.81466 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002035 0.001800 NO RMS Displacement 0.000410 0.001200 YES Predicted change in Energy=-2.451399D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.190860 -0.263373 -0.024199 2 8 0 -1.578512 -1.410814 -0.605049 3 6 0 -0.492089 -0.956682 -1.349130 4 6 0 -0.492378 0.432528 -1.348245 5 1 0 -3.266251 -0.263515 -0.246024 6 1 0 -2.030259 -0.263929 1.062645 7 1 0 -0.208197 -1.606038 -2.160472 8 1 0 -0.208974 1.083155 -2.158735 9 8 0 -1.579125 0.885113 -0.603734 10 6 0 1.418247 1.101958 -0.223528 11 6 0 2.364558 0.441839 -0.992569 12 6 0 2.364425 -0.965909 -0.993741 13 6 0 1.417987 -1.627078 -0.225751 14 6 0 0.964617 -1.042668 1.096557 15 6 0 0.964277 0.515518 1.097676 16 1 0 1.316524 2.182203 -0.317321 17 1 0 2.934145 0.982917 -1.745695 18 1 0 2.933834 -1.505845 -1.747822 19 1 0 1.316065 -2.707161 -0.321200 20 1 0 -0.019510 -1.447533 1.356947 21 1 0 1.649180 0.877954 1.876841 22 1 0 1.650348 -1.405893 1.874626 23 1 0 -0.020242 0.919568 1.357841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424422 0.000000 3 C 2.263171 1.392913 0.000000 4 C 2.263231 2.264936 1.389210 0.000000 5 H 1.098030 2.072114 3.064849 3.064921 0.000000 6 H 1.098646 2.073794 2.943218 2.943216 1.800080 7 H 3.208951 2.082118 1.077281 2.212741 3.849568 8 H 3.208933 3.241829 2.212815 1.077278 3.849536 9 O 1.424465 2.295928 2.264834 1.392893 2.072123 10 C 3.863873 3.929395 3.025618 2.315947 4.879502 11 C 4.710297 4.373819 3.200536 2.879005 5.723710 12 C 4.710010 3.986950 2.878552 3.200409 5.723368 13 C 3.863171 3.028142 2.315124 3.025138 4.878708 14 C 3.438086 3.081964 2.847942 3.205635 4.506645 15 C 3.438047 3.616048 3.205501 2.848027 4.506637 16 H 4.285849 4.623180 3.766738 2.719613 5.195040 17 H 5.548195 5.234033 3.957069 3.493130 6.499809 18 H 5.547712 4.655774 3.492490 3.956751 6.499218 19 H 4.284721 3.184284 2.718499 3.766023 5.193715 20 H 2.832766 2.506246 2.790542 3.328107 3.809559 21 H 4.434241 4.670785 4.284602 3.896903 5.474574 22 H 4.434611 4.071161 3.896721 4.284619 5.474954 23 H 2.832132 3.422254 3.327258 2.789807 3.809021 6 7 8 9 10 6 H 0.000000 7 H 3.938229 0.000000 8 H 3.938147 2.689194 0.000000 9 O 2.073798 3.241715 2.081961 0.000000 10 C 3.925822 3.705444 2.528483 3.029161 0.000000 11 C 4.902695 3.489537 2.897291 3.987521 1.386610 12 C 4.902524 2.896448 3.489735 4.373783 2.400949 13 C 3.925371 2.527461 3.705238 3.928951 2.729037 14 C 3.094651 3.507295 4.061202 3.616346 2.558872 15 C 3.094512 4.060939 3.507554 3.082254 1.515117 16 H 4.369075 4.480263 2.631702 3.185790 1.089070 17 H 5.838382 4.092560 3.171726 4.656528 2.151537 18 H 5.838090 3.170596 4.092556 5.233777 3.379514 19 H 4.368328 2.630355 4.479818 4.622379 3.811741 20 H 2.351732 3.526041 4.335931 3.423144 3.326402 21 H 3.937649 5.091165 4.447551 4.071273 2.124866 22 H 3.938307 4.447051 5.091211 4.671239 3.278023 23 H 2.351164 4.335037 3.525434 2.505810 2.145517 11 12 13 14 15 11 C 0.000000 12 C 1.407748 0.000000 13 C 2.400921 1.386614 0.000000 14 C 2.920281 2.516883 1.515117 0.000000 15 C 2.517010 2.920456 2.558912 1.558186 0.000000 16 H 2.140842 3.386185 3.811733 3.538740 2.214528 17 H 1.088299 2.165165 3.379503 4.007547 3.490501 18 H 2.165168 1.088299 2.151555 3.490393 4.007733 19 H 3.386189 2.140871 1.089072 2.214518 3.538732 20 H 3.843662 3.382432 2.145593 1.095548 2.211025 21 H 2.989226 3.485921 3.278648 2.183176 1.098886 22 H 3.484970 2.988481 2.124735 1.098886 2.183155 23 H 3.382295 3.843384 3.325909 2.211015 1.095545 16 17 18 19 20 16 H 0.000000 17 H 2.468853 0.000000 18 H 4.273608 2.488763 0.000000 19 H 4.889366 4.273646 2.468924 0.000000 20 H 4.214635 4.925196 4.285468 2.487288 0.000000 21 H 2.574116 3.845116 4.524490 4.218460 2.909074 22 H 4.217879 4.523413 3.844405 2.574238 1.748757 23 H 2.487440 4.285365 4.924869 4.214032 2.367102 21 22 23 21 H 0.000000 22 H 2.283848 0.000000 23 H 1.748732 2.909588 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 -2.404542 0.000147 0.417946 2 8 0 -1.815282 -1.147945 -0.185077 3 6 0 -0.758324 -0.694712 -0.970968 4 6 0 -0.758334 0.694499 -0.971332 5 1 0 -3.487696 0.000031 0.237815 6 1 0 -2.202090 0.000534 1.497778 7 1 0 -0.506089 -1.344857 -1.792078 8 1 0 -0.506326 1.344337 -1.792751 9 8 0 -1.815442 1.147982 -0.185821 10 6 0 1.194415 1.364539 0.078157 11 6 0 2.110207 0.703529 -0.726255 12 6 0 2.109782 -0.704219 -0.726144 13 6 0 1.193591 -1.364498 0.078420 14 6 0 0.791725 -0.778803 1.416720 15 6 0 0.791701 0.779383 1.416437 16 1 0 1.089335 2.444720 -0.012618 17 1 0 2.650381 1.243810 -1.501304 18 1 0 2.649552 -1.244953 -1.501161 19 1 0 1.087870 -2.444645 -0.012042 20 1 0 -0.181684 -1.183228 1.715286 21 1 0 1.506246 1.142376 2.168243 22 1 0 1.506927 -1.141472 2.168057 23 1 0 -0.181965 1.183874 1.714061 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9102922 1.0128469 0.9487102 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5486358447 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\exo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000417 -0.000081 -0.000098 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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(RB3LYP) = -500.488668926 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0093 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 0.000002037 0.000018471 -0.000002980 2 8 0.000000247 0.000002521 -0.000036065 3 6 0.000036943 -0.000005568 0.000005693 4 6 -0.000025292 -0.000010129 0.000003173 5 1 -0.000001014 0.000000513 0.000004140 6 1 0.000000129 -0.000003367 0.000002076 7 1 -0.000015297 -0.000003406 0.000002394 8 1 0.000021659 -0.000002135 0.000003195 9 8 -0.000012309 0.000003737 0.000005373 10 6 -0.000002654 -0.000006184 0.000001856 11 6 -0.000020231 0.000001495 -0.000003513 12 6 -0.000001770 -0.000002785 -0.000010346 13 6 -0.000004351 0.000002434 0.000005370 14 6 0.000008261 -0.000000521 0.000015222 15 6 0.000000109 -0.000000954 0.000000452 16 1 -0.000001287 0.000000364 -0.000001866 17 1 0.000000315 0.000000617 0.000000384 18 1 0.000002115 0.000000508 0.000001433 19 1 0.000007057 -0.000000005 0.000000914 20 1 0.000003233 0.000004535 -0.000001342 21 1 0.000002629 -0.000000029 -0.000002621 22 1 -0.000002587 -0.000000688 0.000002218 23 1 0.000002056 0.000000575 0.000004839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036943 RMS 0.000009248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015542 RMS 0.000003712 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03236 0.00113 0.00130 0.00425 0.00525 Eigenvalues --- 0.01069 0.01113 0.01178 0.01218 0.01361 Eigenvalues --- 0.01461 0.01773 0.01974 0.02032 0.02394 Eigenvalues --- 0.02965 0.02993 0.03425 0.03785 0.03869 Eigenvalues --- 0.04755 0.04975 0.05415 0.05838 0.05942 Eigenvalues --- 0.06100 0.06299 0.06818 0.07251 0.07458 Eigenvalues --- 0.09058 0.09349 0.09379 0.10733 0.11340 Eigenvalues --- 0.11759 0.11994 0.13401 0.16042 0.16694 Eigenvalues --- 0.21166 0.22823 0.24042 0.24683 0.26957 Eigenvalues --- 0.27334 0.28733 0.29804 0.30046 0.30638 Eigenvalues --- 0.31554 0.32569 0.33389 0.34110 0.34977 Eigenvalues --- 0.35019 0.35087 0.35982 0.36143 0.36184 Eigenvalues --- 0.42364 0.45052 0.46230 Eigenvectors required to have negative eigenvalues: R12 R9 D18 D22 D34 1 0.50729 0.46878 -0.22457 0.20498 0.18892 R13 D24 D14 D11 R14 1 0.17687 -0.17663 -0.16406 -0.16336 0.16263 RFO step: Lambda0=2.496093159D-10 Lambda=-1.67777964D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059322 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69177 0.00001 0.00000 0.00009 0.00009 2.69186 R2 2.07498 0.00000 0.00000 -0.00008 -0.00008 2.07490 R3 2.07614 0.00000 0.00000 0.00004 0.00004 2.07618 R4 2.69185 -0.00001 0.00000 -0.00012 -0.00012 2.69173 R5 2.63222 -0.00001 0.00000 -0.00005 -0.00005 2.63217 R6 4.73612 0.00002 0.00000 0.00300 0.00300 4.73912 R7 2.62523 0.00000 0.00000 0.00003 0.00003 2.62526 R8 2.03577 0.00000 0.00000 -0.00004 -0.00004 2.03573 R9 4.37495 0.00000 0.00000 0.00111 0.00111 4.37606 R10 2.03576 0.00000 0.00000 0.00001 0.00001 2.03577 R11 2.63219 0.00001 0.00000 0.00009 0.00009 2.63227 R12 4.37651 0.00000 0.00000 -0.00079 -0.00079 4.37572 R13 4.77621 0.00000 0.00000 0.00055 0.00055 4.77676 R14 4.77814 -0.00001 0.00000 -0.00127 -0.00127 4.77687 R15 2.62031 -0.00001 0.00000 0.00000 0.00000 2.62031 R16 2.86316 0.00000 0.00000 0.00001 0.00001 2.86317 R17 2.05804 0.00000 0.00000 0.00000 0.00000 2.05805 R18 2.66026 0.00000 0.00000 0.00002 0.00002 2.66028 R19 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R20 2.62032 0.00000 0.00000 -0.00004 -0.00004 2.62029 R21 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R22 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R23 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R24 2.94455 0.00000 0.00000 -0.00001 -0.00001 2.94454 R25 2.07029 0.00000 0.00000 -0.00002 -0.00002 2.07027 R26 2.07659 0.00000 0.00000 0.00001 0.00001 2.07660 R27 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R28 2.07028 0.00000 0.00000 0.00001 0.00001 2.07029 A1 1.91617 0.00000 0.00000 -0.00005 -0.00005 1.91612 A2 1.91787 0.00000 0.00000 -0.00001 -0.00001 1.91787 A3 1.87440 0.00000 0.00000 -0.00010 -0.00010 1.87430 A4 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A5 1.91613 0.00000 0.00000 0.00004 0.00004 1.91617 A6 1.91782 0.00000 0.00000 0.00011 0.00011 1.91793 A7 1.86555 0.00001 0.00000 -0.00013 -0.00013 1.86541 A8 1.53077 0.00000 0.00000 -0.00144 -0.00144 1.52933 A9 1.50855 0.00000 0.00000 -0.00075 -0.00075 1.50779 A10 1.90237 -0.00001 0.00000 -0.00010 -0.00010 1.90227 A11 1.99472 -0.00001 0.00000 -0.00022 -0.00022 1.99450 A12 1.86490 0.00000 0.00000 0.00067 0.00067 1.86558 A13 2.21844 0.00001 0.00000 0.00016 0.00016 2.21860 A14 1.86443 0.00000 0.00000 -0.00011 -0.00011 1.86432 A15 2.21858 -0.00001 0.00000 -0.00007 -0.00007 2.21851 A16 1.90226 0.00001 0.00000 0.00001 0.00001 1.90227 A17 1.86418 0.00000 0.00000 0.00009 0.00009 1.86427 A18 1.99451 0.00000 0.00000 0.00000 0.00000 1.99451 A19 1.86519 0.00000 0.00000 0.00035 0.00035 1.86554 A20 1.86560 -0.00001 0.00000 -0.00018 -0.00018 1.86541 A21 1.72751 0.00000 0.00000 -0.00003 -0.00003 1.72747 A22 1.63526 0.00000 0.00000 0.00052 0.00052 1.63578 A23 1.73942 0.00000 0.00000 -0.00018 -0.00018 1.73925 A24 1.58197 -0.00001 0.00000 -0.00016 -0.00016 1.58181 A25 2.06202 0.00001 0.00000 0.00066 0.00066 2.06268 A26 1.45187 0.00000 0.00000 -0.00019 -0.00019 1.45167 A27 2.09885 0.00000 0.00000 -0.00011 -0.00011 2.09874 A28 2.08081 0.00000 0.00000 0.00001 0.00001 2.08082 A29 2.01644 0.00000 0.00000 -0.00003 -0.00003 2.01641 A30 2.06742 0.00001 0.00000 -0.00003 -0.00003 2.06740 A31 2.09937 0.00000 0.00000 0.00001 0.00001 2.09938 A32 2.09053 0.00000 0.00000 -0.00001 -0.00001 2.09053 A33 2.06738 -0.00001 0.00000 0.00004 0.00004 2.06743 A34 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A35 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A36 1.72775 -0.00001 0.00000 -0.00047 -0.00047 1.72728 A37 1.63576 0.00000 0.00000 0.00001 0.00001 1.63577 A38 1.73903 0.00000 0.00000 0.00017 0.00017 1.73920 A39 1.58202 0.00000 0.00000 -0.00044 -0.00044 1.58157 A40 2.06273 0.00000 0.00000 -0.00004 -0.00004 2.06268 A41 1.45147 0.00000 0.00000 0.00021 0.00021 1.45167 A42 2.09867 0.00000 0.00000 0.00010 0.00010 2.09877 A43 2.08085 0.00000 0.00000 -0.00001 -0.00001 2.08084 A44 2.01642 0.00000 0.00000 0.00005 0.00005 2.01647 A45 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A46 1.91101 0.00000 0.00000 0.00001 0.00001 1.91102 A47 1.87940 0.00000 0.00000 0.00008 0.00008 1.87948 A48 1.94893 0.00000 0.00000 0.00002 0.00002 1.94896 A49 1.90728 0.00000 0.00000 -0.00003 -0.00003 1.90725 A50 1.84431 0.00000 0.00000 -0.00008 -0.00008 1.84423 A51 1.96749 0.00000 0.00000 0.00002 0.00002 1.96751 A52 1.87957 0.00000 0.00000 -0.00013 -0.00013 1.87944 A53 1.91091 0.00000 0.00000 0.00010 0.00010 1.91101 A54 1.90731 0.00000 0.00000 -0.00003 -0.00003 1.90727 A55 1.94892 0.00000 0.00000 0.00002 0.00002 1.94894 A56 1.84427 0.00000 0.00000 0.00001 0.00001 1.84428 A57 1.94690 0.00000 0.00000 -0.00001 -0.00001 1.94689 D1 2.23873 0.00000 0.00000 0.00272 0.00272 2.24145 D2 -2.55096 0.00000 0.00000 0.00149 0.00149 -2.54946 D3 -1.92938 0.00000 0.00000 0.00268 0.00268 -1.92670 D4 -0.43588 0.00000 0.00000 0.00146 0.00146 -0.43442 D5 0.15618 0.00000 0.00000 0.00275 0.00275 0.15893 D6 1.64967 0.00000 0.00000 0.00153 0.00153 1.65120 D7 -0.15628 0.00000 0.00000 -0.00255 -0.00255 -0.15882 D8 -2.23885 0.00000 0.00000 -0.00246 -0.00246 -2.24131 D9 1.92931 0.00000 0.00000 -0.00255 -0.00255 1.92676 D10 -0.09746 0.00000 0.00000 -0.00190 -0.00190 -0.09936 D11 -2.69457 0.00000 0.00000 -0.00175 -0.00175 -2.69631 D12 1.91133 0.00000 0.00000 -0.00173 -0.00173 1.90960 D13 -1.60740 0.00000 0.00000 -0.00017 -0.00017 -1.60757 D14 2.07868 0.00000 0.00000 -0.00002 -0.00002 2.07866 D15 0.40139 0.00000 0.00000 0.00000 0.00000 0.40139 D16 -1.78780 0.00000 0.00000 -0.00001 -0.00001 -1.78781 D17 0.08119 0.00000 0.00000 0.00002 0.00002 0.08121 D18 -2.50782 0.00000 0.00000 0.00042 0.00042 -2.50740 D19 -0.00015 0.00000 0.00000 0.00032 0.00032 0.00017 D20 2.00909 0.00000 0.00000 0.00078 0.00078 2.00987 D21 0.00023 -0.00001 0.00000 0.00007 0.00007 0.00030 D22 2.50790 -0.00001 0.00000 -0.00003 -0.00003 2.50787 D23 -1.76604 0.00000 0.00000 0.00043 0.00043 -1.76562 D24 1.76627 -0.00001 0.00000 -0.00026 -0.00026 1.76601 D25 -2.00924 0.00000 0.00000 -0.00035 -0.00036 -2.00960 D26 0.00000 0.00000 0.00000 0.00010 0.00010 0.00010 D27 -3.02055 0.00000 0.00000 -0.00033 -0.00033 -3.02088 D28 -0.90134 0.00000 0.00000 -0.00031 -0.00031 -0.90165 D29 1.13529 0.00000 0.00000 -0.00023 -0.00023 1.13506 D30 -0.98643 0.00000 0.00000 -0.00017 -0.00017 -0.98659 D31 1.13279 0.00000 0.00000 -0.00015 -0.00015 1.13264 D32 -3.11377 0.00000 0.00000 -0.00007 -0.00007 -3.11384 D33 0.09770 0.00000 0.00000 0.00140 0.00140 0.09909 D34 2.69461 0.00000 0.00000 0.00129 0.00129 2.69590 D35 -1.91089 0.00000 0.00000 0.00111 0.00111 -1.90978 D36 0.98634 0.00000 0.00000 0.00006 0.00006 0.98640 D37 -1.13290 0.00000 0.00000 0.00006 0.00006 -1.13284 D38 3.11368 0.00000 0.00000 0.00000 0.00000 3.11369 D39 3.02036 0.00001 0.00000 0.00028 0.00028 3.02064 D40 0.90112 0.00000 0.00000 0.00028 0.00028 0.90140 D41 -1.13548 0.00000 0.00000 0.00023 0.00023 -1.13525 D42 -1.13842 -0.00001 0.00000 -0.00034 -0.00034 -1.13876 D43 1.76034 0.00000 0.00000 -0.00046 -0.00046 1.75988 D44 -1.55549 -0.00001 0.00000 -0.00043 -0.00043 -1.55591 D45 1.34328 0.00000 0.00000 -0.00055 -0.00055 1.34273 D46 0.60084 0.00000 0.00000 0.00022 0.00022 0.60106 D47 -2.78358 0.00000 0.00000 0.00011 0.00011 -2.78348 D48 -2.99621 0.00000 0.00000 -0.00011 -0.00011 -2.99632 D49 -0.09745 0.00000 0.00000 -0.00023 -0.00023 -0.09768 D50 1.22254 0.00000 0.00000 -0.00025 -0.00025 1.22229 D51 -2.95538 0.00000 0.00000 -0.00036 -0.00036 -2.95574 D52 -0.95820 0.00000 0.00000 -0.00037 -0.00037 -0.95856 D53 1.33488 0.00000 0.00000 -0.00028 -0.00028 1.33459 D54 -2.84304 0.00000 0.00000 -0.00040 -0.00040 -2.84344 D55 -0.84586 0.00000 0.00000 -0.00040 -0.00040 -0.84626 D56 -0.56875 0.00000 0.00000 -0.00050 -0.00050 -0.56925 D57 1.53651 0.00000 0.00000 -0.00062 -0.00062 1.53590 D58 -2.74948 0.00000 0.00000 -0.00062 -0.00062 -2.75011 D59 3.01229 0.00000 0.00000 -0.00019 -0.00019 3.01211 D60 -1.16563 0.00000 0.00000 -0.00030 -0.00030 -1.16593 D61 0.83156 0.00000 0.00000 -0.00031 -0.00031 0.83125 D62 -0.00003 0.00000 0.00000 -0.00012 -0.00012 -0.00015 D63 2.89992 0.00000 0.00000 0.00000 0.00000 2.89993 D64 -2.90005 0.00000 0.00000 0.00000 0.00000 -2.90006 D65 -0.00010 0.00000 0.00000 0.00012 0.00012 0.00002 D66 1.13884 0.00000 0.00000 0.00001 0.00001 1.13885 D67 1.55604 0.00000 0.00000 -0.00007 -0.00007 1.55597 D68 -0.60112 0.00000 0.00000 0.00026 0.00026 -0.60085 D69 2.99633 0.00000 0.00000 -0.00008 -0.00008 2.99624 D70 -1.75985 0.00000 0.00000 -0.00011 -0.00011 -1.75997 D71 -1.34265 0.00000 0.00000 -0.00019 -0.00019 -1.34284 D72 2.78338 0.00000 0.00000 0.00014 0.00014 2.78352 D73 0.09764 0.00000 0.00000 -0.00020 -0.00020 0.09743 D74 -1.22208 0.00000 0.00000 -0.00002 -0.00002 -1.22209 D75 0.95878 0.00000 0.00000 0.00002 0.00002 0.95879 D76 2.95597 0.00000 0.00000 -0.00003 -0.00003 2.95593 D77 -1.33436 0.00000 0.00000 0.00004 0.00004 -1.33432 D78 0.84650 0.00000 0.00000 0.00007 0.00007 0.84657 D79 2.84369 0.00000 0.00000 0.00002 0.00002 2.84371 D80 0.56976 0.00000 0.00000 -0.00054 -0.00054 0.56922 D81 2.75062 -0.00001 0.00000 -0.00051 -0.00051 2.75011 D82 -1.53538 0.00000 0.00000 -0.00056 -0.00056 -1.53593 D83 -3.01165 0.00000 0.00000 -0.00022 -0.00022 -3.01187 D84 -0.83079 -0.00001 0.00000 -0.00019 -0.00019 -0.83098 D85 1.16640 0.00000 0.00000 -0.00024 -0.00024 1.16616 D86 -0.00064 0.00000 0.00000 0.00062 0.00062 -0.00002 D87 -2.08995 0.00000 0.00000 0.00079 0.00079 -2.08917 D88 2.15921 0.00000 0.00000 0.00079 0.00079 2.15999 D89 -2.16067 0.00001 0.00000 0.00059 0.00059 -2.16008 D90 2.03321 0.00001 0.00000 0.00076 0.00076 2.03397 D91 -0.00082 0.00001 0.00000 0.00076 0.00076 -0.00006 D92 2.08846 0.00000 0.00000 0.00070 0.00070 2.08916 D93 -0.00085 0.00000 0.00000 0.00086 0.00086 0.00001 D94 -2.03488 0.00000 0.00000 0.00087 0.00087 -2.03401 D95 -0.79501 0.00000 0.00000 -0.00009 -0.00009 -0.79510 D96 1.39658 0.00000 0.00000 -0.00008 -0.00008 1.39651 D97 -2.81466 0.00000 0.00000 -0.00015 -0.00015 -2.81481 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004491 0.001800 NO RMS Displacement 0.000593 0.001200 YES Predicted change in Energy=-8.376487D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.190448 -0.263247 -0.024296 2 8 0 -1.579325 -1.410640 -0.606648 3 6 0 -0.492123 -0.956621 -1.349605 4 6 0 -0.492323 0.432605 -1.348542 5 1 0 -3.266196 -0.263196 -0.244169 6 1 0 -2.027882 -0.264196 1.062279 7 1 0 -0.207795 -1.606020 -2.160734 8 1 0 -0.208399 1.083261 -2.158833 9 8 0 -1.579572 0.885190 -0.604674 10 6 0 1.417709 1.101846 -0.223567 11 6 0 2.364163 0.441849 -0.992539 12 6 0 2.364298 -0.965909 -0.993543 13 6 0 1.418108 -1.627211 -0.225395 14 6 0 0.964420 -1.042724 1.096770 15 6 0 0.964172 0.515459 1.097815 16 1 0 1.315825 2.182074 -0.317387 17 1 0 2.933566 0.982940 -1.745795 18 1 0 2.933817 -1.505822 -1.747558 19 1 0 1.316372 -2.707313 -0.320796 20 1 0 -0.019777 -1.447540 1.356939 21 1 0 1.649511 0.877857 1.876617 22 1 0 1.649870 -1.405928 1.875102 23 1 0 -0.020182 0.919599 1.358474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424471 0.000000 3 C 2.263078 1.392884 0.000000 4 C 2.263066 2.264847 1.389226 0.000000 5 H 1.097988 2.072089 3.065666 3.065640 0.000000 6 H 1.098669 2.073850 2.941971 2.942029 1.800064 7 H 3.209100 2.081934 1.077261 2.212827 3.851002 8 H 3.209026 3.241644 2.212796 1.077282 3.850845 9 O 1.424400 2.295831 2.264892 1.392940 2.072066 10 C 3.862899 3.929574 3.025344 2.315529 4.878804 11 C 4.709473 4.373982 3.200247 2.878600 5.723468 12 C 4.709447 3.987434 2.878542 3.200336 5.723446 13 C 3.862968 3.029333 2.315712 3.025566 4.878893 14 C 3.437669 3.083444 2.848452 3.205971 4.505984 15 C 3.437608 3.617240 3.205882 2.848317 4.505912 16 H 4.284793 4.623111 3.766372 2.719067 5.194191 17 H 5.547257 5.233838 3.956540 3.492477 6.499599 18 H 5.547227 4.656091 3.492428 3.956659 6.499574 19 H 4.284759 3.185613 2.719195 3.766527 5.194180 20 H 2.832345 2.507833 2.790966 3.328344 3.808603 21 H 4.434058 4.672172 4.284904 3.897095 5.473929 22 H 4.434127 4.072690 3.897274 4.284983 5.474016 23 H 2.832178 3.423834 3.328155 2.790702 3.808421 6 7 8 9 10 6 H 0.000000 7 H 3.937134 0.000000 8 H 3.937223 2.689282 0.000000 9 O 2.073838 3.241793 2.082007 0.000000 10 C 3.923209 3.705053 2.527811 3.029171 0.000000 11 C 4.900085 3.489042 2.896502 3.987484 1.386611 12 C 4.900005 2.896159 3.489380 4.374002 2.400939 13 C 3.923106 2.527755 3.705451 3.929643 2.729058 14 C 3.092114 3.507523 4.061314 3.617134 2.558895 15 C 3.092170 4.061074 3.507575 3.083148 1.515123 16 H 4.366703 4.479844 2.630888 3.185556 1.089071 17 H 5.835803 4.091825 3.170585 4.656192 2.151543 18 H 5.835690 3.170249 4.092191 5.233909 3.379507 19 H 4.366434 2.630837 4.480151 4.623111 3.811747 20 H 2.349386 3.526257 4.336033 3.423816 3.326219 21 H 3.935816 5.091112 4.447344 4.072325 2.124776 22 H 3.935745 4.447350 5.091351 4.672024 3.278299 23 H 2.349460 4.335755 3.526139 2.507355 2.145600 11 12 13 14 15 11 C 0.000000 12 C 1.407759 0.000000 13 C 2.400946 1.386595 0.000000 14 C 2.920351 2.516936 1.515117 0.000000 15 C 2.516937 2.920374 2.558902 1.558184 0.000000 16 H 2.140847 3.386190 3.811769 3.538736 2.214512 17 H 1.088299 2.165171 3.379514 4.007621 3.490440 18 H 2.165175 1.088300 2.151531 3.490442 4.007646 19 H 3.386196 2.140847 1.089069 2.214547 3.538751 20 H 3.843567 3.382388 2.145595 1.095539 2.211032 21 H 2.988793 3.485428 3.278318 2.183150 1.098887 22 H 3.485378 2.988837 2.124798 1.098890 2.183136 23 H 3.382397 3.843549 3.326194 2.211028 1.095548 16 17 18 19 20 16 H 0.000000 17 H 2.468878 0.000000 18 H 4.273625 2.488763 0.000000 19 H 4.889388 4.273629 2.468878 0.000000 20 H 4.214415 4.925081 4.285442 2.487391 0.000000 21 H 2.574098 3.844698 4.523937 4.218180 2.909305 22 H 4.218098 4.523877 3.844758 2.574255 1.748698 23 H 2.487422 4.285455 4.925060 4.214358 2.367139 21 22 23 21 H 0.000000 22 H 2.283785 0.000000 23 H 1.748739 2.909305 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 -2.403821 -0.000044 0.418894 2 8 0 -1.815936 -1.147959 -0.185919 3 6 0 -0.758481 -0.694638 -0.971041 4 6 0 -0.758544 0.694588 -0.971076 5 1 0 -3.487320 -0.000059 0.241111 6 1 0 -2.199034 -0.000150 1.498309 7 1 0 -0.506025 -1.344708 -1.792118 8 1 0 -0.506368 1.344574 -1.792333 9 8 0 -1.815946 1.147871 -0.185763 10 6 0 1.193925 1.364528 0.078077 11 6 0 2.109647 0.703828 -0.726669 12 6 0 2.109645 -0.703931 -0.726559 13 6 0 1.194063 -1.364530 0.078405 14 6 0 0.792285 -0.778951 1.416781 15 6 0 0.792187 0.779233 1.416596 16 1 0 1.088537 2.444692 -0.012559 17 1 0 2.649300 1.244265 -1.501973 18 1 0 2.649310 -1.244498 -1.501765 19 1 0 1.088611 -2.444696 -0.012100 20 1 0 -0.181053 -1.183461 1.715429 21 1 0 1.507380 1.142179 2.167810 22 1 0 1.507522 -1.141607 2.168098 23 1 0 -0.181234 1.183678 1.715096 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100233 1.0127718 0.9487183 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5363824202 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\exo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000069 -0.000107 -0.000044 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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(RB3LYP) = -500.488668984 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0093 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 -0.000004225 -0.000025695 -0.000008400 2 8 -0.000009686 0.000003516 0.000017579 3 6 -0.000011332 0.000007052 0.000002672 4 6 0.000007780 0.000008408 0.000006461 5 1 0.000000743 -0.000000534 -0.000000997 6 1 -0.000000737 0.000002983 -0.000000224 7 1 -0.000001288 0.000002416 -0.000007305 8 1 -0.000000143 -0.000001937 0.000008493 9 8 0.000017022 0.000000177 -0.000022264 10 6 0.000004397 0.000000749 0.000004308 11 6 -0.000010475 0.000000943 -0.000007036 12 6 0.000002779 -0.000000077 0.000004000 13 6 -0.000005182 0.000005223 -0.000004091 14 6 0.000008272 -0.000000850 0.000007724 15 6 0.000001516 -0.000000616 0.000001993 16 1 -0.000000540 -0.000000323 -0.000002756 17 1 0.000001421 0.000000195 0.000001168 18 1 0.000000552 0.000000168 0.000000460 19 1 0.000002308 -0.000000337 0.000001507 20 1 -0.000006167 -0.000000385 -0.000002485 21 1 -0.000001354 -0.000000677 0.000001182 22 1 0.000001518 -0.000000856 -0.000001462 23 1 0.000002822 0.000000457 -0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025695 RMS 0.000006556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018605 RMS 0.000003058 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03235 0.00107 0.00147 0.00460 0.00527 Eigenvalues --- 0.01052 0.01113 0.01179 0.01218 0.01353 Eigenvalues --- 0.01409 0.01777 0.01956 0.02032 0.02386 Eigenvalues --- 0.02955 0.02992 0.03425 0.03787 0.03870 Eigenvalues --- 0.04756 0.04949 0.05405 0.05836 0.05942 Eigenvalues --- 0.06099 0.06300 0.06819 0.07251 0.07456 Eigenvalues --- 0.09059 0.09347 0.09380 0.10733 0.11339 Eigenvalues --- 0.11759 0.11994 0.13401 0.16041 0.16693 Eigenvalues --- 0.21165 0.22821 0.24040 0.24685 0.26949 Eigenvalues --- 0.27333 0.28733 0.29801 0.30046 0.30638 Eigenvalues --- 0.31554 0.32568 0.33389 0.34110 0.34977 Eigenvalues --- 0.35019 0.35087 0.35981 0.36143 0.36184 Eigenvalues --- 0.42361 0.45052 0.46227 Eigenvectors required to have negative eigenvalues: R12 R9 D18 D22 D34 1 0.50827 0.46789 -0.22508 0.20431 0.18883 R13 D24 D14 R14 D11 1 0.17701 -0.17689 -0.16366 0.16342 -0.16231 RFO step: Lambda0=4.040989071D-11 Lambda=-2.05462697D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013269 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69186 -0.00002 0.00000 -0.00009 -0.00009 2.69177 R2 2.07490 0.00000 0.00000 0.00001 0.00001 2.07490 R3 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R4 2.69173 0.00001 0.00000 0.00009 0.00009 2.69182 R5 2.63217 0.00001 0.00000 0.00003 0.00003 2.63220 R6 4.73912 0.00000 0.00000 0.00009 0.00009 4.73921 R7 2.62526 0.00000 0.00000 -0.00001 -0.00001 2.62525 R8 2.03573 0.00000 0.00000 0.00002 0.00002 2.03575 R9 4.37606 0.00000 0.00000 -0.00020 -0.00020 4.37586 R10 2.03577 -0.00001 0.00000 -0.00002 -0.00002 2.03575 R11 2.63227 -0.00002 0.00000 -0.00008 -0.00008 2.63219 R12 4.37572 0.00000 0.00000 0.00025 0.00025 4.37597 R13 4.77676 0.00000 0.00000 0.00001 0.00001 4.77677 R14 4.77687 0.00000 0.00000 0.00003 0.00003 4.77690 R15 2.62031 0.00000 0.00000 -0.00002 -0.00002 2.62029 R16 2.86317 0.00000 0.00000 -0.00001 -0.00001 2.86316 R17 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R18 2.66028 0.00000 0.00000 0.00000 0.00000 2.66028 R19 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R20 2.62029 0.00000 0.00000 0.00001 0.00001 2.62029 R21 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R22 2.86316 0.00000 0.00000 0.00001 0.00001 2.86317 R23 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R24 2.94454 0.00000 0.00000 0.00000 0.00000 2.94454 R25 2.07027 0.00001 0.00000 0.00002 0.00002 2.07029 R26 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R27 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R28 2.07029 0.00000 0.00000 0.00000 0.00000 2.07029 A1 1.91612 0.00000 0.00000 0.00004 0.00004 1.91616 A2 1.91787 0.00000 0.00000 0.00004 0.00004 1.91790 A3 1.87430 0.00000 0.00000 0.00001 0.00001 1.87431 A4 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A5 1.91617 0.00000 0.00000 -0.00003 -0.00003 1.91614 A6 1.91793 0.00000 0.00000 -0.00006 -0.00006 1.91788 A7 1.86541 0.00000 0.00000 0.00002 0.00002 1.86543 A8 1.52933 0.00000 0.00000 0.00028 0.00028 1.52961 A9 1.50779 0.00000 0.00000 0.00002 0.00002 1.50782 A10 1.90227 0.00000 0.00000 0.00002 0.00002 1.90228 A11 1.99450 0.00000 0.00000 0.00002 0.00002 1.99452 A12 1.86558 0.00000 0.00000 -0.00001 -0.00001 1.86557 A13 2.21860 0.00000 0.00000 -0.00007 -0.00007 2.21853 A14 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A15 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A16 1.90227 0.00000 0.00000 0.00000 0.00000 1.90227 A17 1.86427 0.00000 0.00000 0.00002 0.00002 1.86429 A18 1.99451 0.00000 0.00000 0.00000 0.00000 1.99452 A19 1.86554 0.00001 0.00000 0.00004 0.00004 1.86558 A20 1.86541 0.00000 0.00000 0.00002 0.00002 1.86544 A21 1.72747 0.00000 0.00000 -0.00013 -0.00013 1.72734 A22 1.63578 0.00000 0.00000 -0.00006 -0.00006 1.63571 A23 1.73925 0.00000 0.00000 0.00000 0.00000 1.73925 A24 1.58181 0.00000 0.00000 -0.00014 -0.00014 1.58167 A25 2.06268 0.00000 0.00000 -0.00007 -0.00007 2.06261 A26 1.45167 0.00000 0.00000 0.00002 0.00002 1.45169 A27 2.09874 0.00000 0.00000 0.00006 0.00006 2.09880 A28 2.08082 0.00000 0.00000 0.00000 0.00000 2.08081 A29 2.01641 0.00000 0.00000 0.00003 0.00003 2.01644 A30 2.06740 0.00000 0.00000 0.00003 0.00003 2.06742 A31 2.09938 0.00000 0.00000 -0.00001 -0.00001 2.09937 A32 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A33 2.06743 0.00000 0.00000 -0.00002 -0.00002 2.06740 A34 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A35 2.09938 0.00000 0.00000 0.00001 0.00001 2.09939 A36 1.72728 0.00000 0.00000 0.00005 0.00005 1.72734 A37 1.63577 0.00000 0.00000 0.00008 0.00008 1.63585 A38 1.73920 0.00000 0.00000 0.00002 0.00002 1.73922 A39 1.58157 0.00000 0.00000 0.00004 0.00004 1.58161 A40 2.06268 0.00000 0.00000 0.00009 0.00009 2.06277 A41 1.45167 0.00000 0.00000 0.00002 0.00002 1.45169 A42 2.09877 0.00000 0.00000 -0.00002 -0.00002 2.09874 A43 2.08084 0.00000 0.00000 -0.00002 -0.00002 2.08082 A44 2.01647 0.00000 0.00000 -0.00002 -0.00002 2.01644 A45 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A46 1.91102 0.00000 0.00000 0.00000 0.00000 1.91102 A47 1.87948 0.00000 0.00000 -0.00003 -0.00003 1.87944 A48 1.94896 0.00000 0.00000 -0.00003 -0.00003 1.94893 A49 1.90725 0.00000 0.00000 0.00002 0.00002 1.90727 A50 1.84423 0.00000 0.00000 0.00004 0.00004 1.84427 A51 1.96751 0.00000 0.00000 0.00000 0.00000 1.96751 A52 1.87944 0.00000 0.00000 0.00004 0.00004 1.87949 A53 1.91101 0.00000 0.00000 -0.00003 -0.00003 1.91098 A54 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A55 1.94894 0.00000 0.00000 0.00000 0.00000 1.94894 A56 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A57 1.94689 0.00000 0.00000 -0.00006 -0.00006 1.94683 D1 2.24145 0.00000 0.00000 -0.00038 -0.00038 2.24107 D2 -2.54946 0.00000 0.00000 -0.00027 -0.00027 -2.54973 D3 -1.92670 0.00000 0.00000 -0.00033 -0.00033 -1.92703 D4 -0.43442 0.00000 0.00000 -0.00022 -0.00022 -0.43465 D5 0.15893 0.00000 0.00000 -0.00037 -0.00037 0.15856 D6 1.65120 0.00000 0.00000 -0.00026 -0.00026 1.65094 D7 -0.15882 0.00000 0.00000 0.00029 0.00029 -0.15853 D8 -2.24131 0.00000 0.00000 0.00025 0.00025 -2.24106 D9 1.92676 0.00000 0.00000 0.00031 0.00031 1.92707 D10 -0.09936 0.00000 0.00000 0.00031 0.00031 -0.09905 D11 -2.69631 0.00001 0.00000 0.00039 0.00039 -2.69592 D12 1.90960 0.00000 0.00000 0.00028 0.00028 1.90988 D13 -1.60757 0.00000 0.00000 0.00001 0.00001 -1.60756 D14 2.07866 0.00000 0.00000 0.00009 0.00009 2.07876 D15 0.40139 0.00000 0.00000 -0.00002 -0.00002 0.40137 D16 -1.78781 0.00000 0.00000 0.00002 0.00002 -1.78779 D17 0.08121 0.00000 0.00000 0.00001 0.00001 0.08122 D18 -2.50740 0.00000 0.00000 -0.00018 -0.00018 -2.50758 D19 0.00017 -0.00001 0.00000 -0.00013 -0.00013 0.00004 D20 2.00987 0.00000 0.00000 -0.00007 -0.00007 2.00980 D21 0.00030 0.00000 0.00000 -0.00024 -0.00024 0.00006 D22 2.50787 0.00000 0.00000 -0.00019 -0.00019 2.50768 D23 -1.76562 0.00000 0.00000 -0.00013 -0.00013 -1.76575 D24 1.76601 0.00000 0.00000 -0.00016 -0.00016 1.76585 D25 -2.00960 -0.00001 0.00000 -0.00012 -0.00012 -2.00972 D26 0.00010 0.00000 0.00000 -0.00006 -0.00006 0.00004 D27 -3.02088 0.00000 0.00000 0.00003 0.00003 -3.02086 D28 -0.90165 0.00000 0.00000 0.00003 0.00003 -0.90162 D29 1.13506 0.00000 0.00000 0.00003 0.00003 1.13509 D30 -0.98659 0.00000 0.00000 0.00003 0.00003 -0.98656 D31 1.13264 0.00000 0.00000 0.00003 0.00003 1.13268 D32 -3.11384 0.00000 0.00000 0.00003 0.00003 -3.11381 D33 0.09909 0.00000 0.00000 -0.00010 -0.00010 0.09899 D34 2.69590 0.00000 0.00000 -0.00006 -0.00006 2.69584 D35 -1.90978 0.00000 0.00000 -0.00015 -0.00015 -1.90993 D36 0.98640 0.00000 0.00000 0.00006 0.00006 0.98646 D37 -1.13284 0.00000 0.00000 0.00004 0.00004 -1.13281 D38 3.11369 0.00000 0.00000 0.00002 0.00002 3.11371 D39 3.02064 0.00000 0.00000 0.00009 0.00009 3.02074 D40 0.90140 0.00000 0.00000 0.00007 0.00007 0.90147 D41 -1.13525 0.00000 0.00000 0.00005 0.00005 -1.13520 D42 -1.13876 0.00000 0.00000 -0.00003 -0.00003 -1.13879 D43 1.75988 0.00000 0.00000 0.00008 0.00008 1.75996 D44 -1.55591 0.00000 0.00000 -0.00001 -0.00001 -1.55592 D45 1.34273 0.00000 0.00000 0.00010 0.00010 1.34283 D46 0.60106 0.00000 0.00000 -0.00017 -0.00017 0.60090 D47 -2.78348 0.00000 0.00000 -0.00007 -0.00007 -2.78354 D48 -2.99632 0.00000 0.00000 0.00005 0.00005 -2.99627 D49 -0.09768 0.00000 0.00000 0.00015 0.00015 -0.09752 D50 1.22229 0.00000 0.00000 0.00004 0.00004 1.22232 D51 -2.95574 0.00000 0.00000 0.00007 0.00007 -2.95567 D52 -0.95856 0.00000 0.00000 0.00006 0.00006 -0.95850 D53 1.33459 0.00000 0.00000 0.00001 0.00001 1.33460 D54 -2.84344 0.00000 0.00000 0.00004 0.00004 -2.84340 D55 -0.84626 0.00000 0.00000 0.00003 0.00003 -0.84622 D56 -0.56925 0.00000 0.00000 0.00021 0.00021 -0.56904 D57 1.53590 0.00000 0.00000 0.00025 0.00025 1.53615 D58 -2.75011 0.00000 0.00000 0.00024 0.00024 -2.74986 D59 3.01211 0.00000 0.00000 0.00001 0.00001 3.01212 D60 -1.16593 0.00000 0.00000 0.00005 0.00005 -1.16588 D61 0.83125 0.00000 0.00000 0.00004 0.00004 0.83129 D62 -0.00015 0.00000 0.00000 0.00011 0.00011 -0.00003 D63 2.89993 0.00000 0.00000 0.00006 0.00006 2.89999 D64 -2.90006 0.00000 0.00000 0.00002 0.00002 -2.90004 D65 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D66 1.13885 0.00000 0.00000 0.00003 0.00003 1.13887 D67 1.55597 0.00000 0.00000 0.00003 0.00003 1.55600 D68 -0.60085 0.00000 0.00000 -0.00010 -0.00010 -0.60096 D69 2.99624 0.00000 0.00000 0.00007 0.00007 2.99632 D70 -1.75997 0.00000 0.00000 0.00008 0.00008 -1.75989 D71 -1.34284 0.00000 0.00000 0.00008 0.00008 -1.34276 D72 2.78352 0.00000 0.00000 -0.00005 -0.00005 2.78347 D73 0.09743 0.00000 0.00000 0.00013 0.00013 0.09756 D74 -1.22209 0.00000 0.00000 0.00004 0.00004 -1.22205 D75 0.95879 0.00000 0.00000 0.00001 0.00001 0.95880 D76 2.95593 0.00000 0.00000 0.00004 0.00004 2.95597 D77 -1.33432 0.00000 0.00000 0.00004 0.00004 -1.33428 D78 0.84657 0.00000 0.00000 0.00001 0.00001 0.84658 D79 2.84371 0.00000 0.00000 0.00004 0.00004 2.84375 D80 0.56922 0.00000 0.00000 0.00015 0.00015 0.56938 D81 2.75011 0.00000 0.00000 0.00012 0.00012 2.75023 D82 -1.53593 0.00000 0.00000 0.00015 0.00015 -1.53579 D83 -3.01187 0.00000 0.00000 -0.00002 -0.00002 -3.01188 D84 -0.83098 0.00000 0.00000 -0.00005 -0.00005 -0.83103 D85 1.16616 0.00000 0.00000 -0.00002 -0.00002 1.16614 D86 -0.00002 0.00000 0.00000 -0.00019 -0.00019 -0.00022 D87 -2.08917 0.00000 0.00000 -0.00025 -0.00025 -2.08942 D88 2.15999 0.00000 0.00000 -0.00024 -0.00024 2.15976 D89 -2.16008 0.00000 0.00000 -0.00018 -0.00018 -2.16025 D90 2.03397 0.00000 0.00000 -0.00023 -0.00023 2.03373 D91 -0.00006 0.00000 0.00000 -0.00022 -0.00022 -0.00028 D92 2.08916 0.00000 0.00000 -0.00022 -0.00022 2.08894 D93 0.00001 0.00000 0.00000 -0.00028 -0.00028 -0.00027 D94 -2.03401 0.00000 0.00000 -0.00026 -0.00026 -2.03427 D95 -0.79510 0.00000 0.00000 0.00006 0.00006 -0.79504 D96 1.39651 0.00000 0.00000 0.00004 0.00004 1.39654 D97 -2.81481 0.00000 0.00000 0.00007 0.00007 -2.81474 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000941 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-1.025289D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 -DE/DX = 0.0 ! ! R2 R(1,5) 1.098 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0987 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4244 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3929 -DE/DX = 0.0 ! ! R6 R(2,20) 2.5078 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3892 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0773 -DE/DX = 0.0 ! ! R9 R(3,13) 2.3157 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0773 -DE/DX = 0.0 ! ! R11 R(4,9) 1.3929 -DE/DX = 0.0 ! ! R12 R(4,10) 2.3155 -DE/DX = 0.0 ! ! R13 R(7,13) 2.5278 -DE/DX = 0.0 ! ! R14 R(8,10) 2.5278 -DE/DX = 0.0 ! ! R15 R(10,11) 1.3866 -DE/DX = 0.0 ! ! R16 R(10,15) 1.5151 -DE/DX = 0.0 ! ! R17 R(10,16) 1.0891 -DE/DX = 0.0 ! ! R18 R(11,12) 1.4078 -DE/DX = 0.0 ! ! R19 R(11,17) 1.0883 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3866 -DE/DX = 0.0 ! ! R21 R(12,18) 1.0883 -DE/DX = 0.0 ! ! R22 R(13,14) 1.5151 -DE/DX = 0.0 ! ! R23 R(13,19) 1.0891 -DE/DX = 0.0 ! ! R24 R(14,15) 1.5582 -DE/DX = 0.0 ! ! R25 R(14,20) 1.0955 -DE/DX = 0.0 ! ! R26 R(14,22) 1.0989 -DE/DX = 0.0 ! ! R27 R(15,21) 1.0989 -DE/DX = 0.0 ! ! R28 R(15,23) 1.0955 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.7855 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.8856 -DE/DX = 0.0 ! ! A3 A(2,1,9) 107.3895 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.0607 -DE/DX = 0.0 ! ! A5 A(5,1,9) 109.7885 -DE/DX = 0.0 ! ! A6 A(6,1,9) 109.8896 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.8804 -DE/DX = 0.0 ! ! A8 A(1,2,20) 87.6243 -DE/DX = 0.0 ! ! A9 A(3,2,20) 86.3902 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.9919 -DE/DX = 0.0 ! ! A11 A(2,3,7) 114.2765 -DE/DX = 0.0 ! ! A12 A(2,3,13) 106.8896 -DE/DX = 0.0 ! ! A13 A(4,3,7) 127.1165 -DE/DX = 0.0 ! ! A14 A(4,3,13) 106.8179 -DE/DX = 0.0 ! ! A15 A(3,4,8) 127.1113 -DE/DX = 0.0 ! ! A16 A(3,4,9) 108.9919 -DE/DX = 0.0 ! ! A17 A(3,4,10) 106.8146 -DE/DX = 0.0 ! ! A18 A(8,4,9) 114.2771 -DE/DX = 0.0 ! ! A19 A(9,4,10) 106.8876 -DE/DX = 0.0 ! ! A20 A(1,9,4) 106.8804 -DE/DX = 0.0 ! ! A21 A(4,10,11) 98.9768 -DE/DX = 0.0 ! ! A22 A(4,10,15) 93.7232 -DE/DX = 0.0 ! ! A23 A(4,10,16) 99.6515 -DE/DX = 0.0 ! ! A24 A(8,10,11) 90.6311 -DE/DX = 0.0 ! ! A25 A(8,10,15) 118.1828 -DE/DX = 0.0 ! ! A26 A(8,10,16) 83.1748 -DE/DX = 0.0 ! ! A27 A(11,10,15) 120.2491 -DE/DX = 0.0 ! ! A28 A(11,10,16) 119.222 -DE/DX = 0.0 ! ! A29 A(15,10,16) 115.5315 -DE/DX = 0.0 ! ! A30 A(10,11,12) 118.4531 -DE/DX = 0.0 ! ! A31 A(10,11,17) 120.2856 -DE/DX = 0.0 ! ! A32 A(12,11,17) 119.7784 -DE/DX = 0.0 ! ! A33 A(11,12,13) 118.4547 -DE/DX = 0.0 ! ! A34 A(11,12,18) 119.7787 -DE/DX = 0.0 ! ! A35 A(13,12,18) 120.2857 -DE/DX = 0.0 ! ! A36 A(3,13,12) 98.966 -DE/DX = 0.0 ! ! A37 A(3,13,14) 93.7225 -DE/DX = 0.0 ! ! A38 A(3,13,19) 99.6491 -DE/DX = 0.0 ! ! A39 A(7,13,12) 90.6175 -DE/DX = 0.0 ! ! A40 A(7,13,14) 118.1831 -DE/DX = 0.0 ! ! A41 A(7,13,19) 83.1748 -DE/DX = 0.0 ! ! A42 A(12,13,14) 120.2505 -DE/DX = 0.0 ! ! A43 A(12,13,19) 119.2234 -DE/DX = 0.0 ! ! A44 A(14,13,19) 115.5351 -DE/DX = 0.0 ! ! A45 A(13,14,15) 112.7309 -DE/DX = 0.0 ! ! A46 A(13,14,20) 109.4934 -DE/DX = 0.0 ! ! A47 A(13,14,22) 107.6861 -DE/DX = 0.0 ! ! A48 A(15,14,20) 111.6669 -DE/DX = 0.0 ! ! A49 A(15,14,22) 109.2774 -DE/DX = 0.0 ! ! A50 A(20,14,22) 105.6664 -DE/DX = 0.0 ! ! A51 A(10,15,14) 112.7301 -DE/DX = 0.0 ! ! A52 A(10,15,21) 107.6842 -DE/DX = 0.0 ! ! A53 A(10,15,23) 109.4929 -DE/DX = 0.0 ! ! A54 A(14,15,21) 109.2787 -DE/DX = 0.0 ! ! A55 A(14,15,23) 111.666 -DE/DX = 0.0 ! ! A56 A(21,15,23) 105.6695 -DE/DX = 0.0 ! ! A57 A(2,20,14) 111.5485 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 128.4256 -DE/DX = 0.0 ! ! D2 D(5,1,2,20) -146.0734 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -110.3917 -DE/DX = 0.0 ! ! D4 D(6,1,2,20) -24.8907 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) 9.1059 -DE/DX = 0.0 ! ! D6 D(9,1,2,20) 94.6069 -DE/DX = 0.0 ! ! D7 D(2,1,9,4) -9.0999 -DE/DX = 0.0 ! ! D8 D(5,1,9,4) -128.4176 -DE/DX = 0.0 ! ! D9 D(6,1,9,4) 110.3952 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -5.6931 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -154.4875 -DE/DX = 0.0 ! ! D12 D(1,2,3,13) 109.412 -DE/DX = 0.0 ! ! D13 D(20,2,3,4) -92.1069 -DE/DX = 0.0 ! ! D14 D(20,2,3,7) 119.0987 -DE/DX = 0.0 ! ! D15 D(20,2,3,13) 22.9981 -DE/DX = 0.0 ! ! D16 D(1,2,20,14) -102.4338 -DE/DX = 0.0 ! ! D17 D(3,2,20,14) 4.653 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) -143.6635 -DE/DX = 0.0 ! ! D19 D(2,3,4,9) 0.0099 -DE/DX = 0.0 ! ! D20 D(2,3,4,10) 115.1571 -DE/DX = 0.0 ! ! D21 D(7,3,4,8) 0.017 -DE/DX = 0.0 ! ! D22 D(7,3,4,9) 143.6905 -DE/DX = 0.0 ! ! D23 D(7,3,4,10) -101.1623 -DE/DX = 0.0 ! ! D24 D(13,3,4,8) 101.1851 -DE/DX = 0.0 ! ! D25 D(13,3,4,9) -115.1415 -DE/DX = 0.0 ! ! D26 D(13,3,4,10) 0.0057 -DE/DX = 0.0 ! ! D27 D(2,3,13,12) -173.0838 -DE/DX = 0.0 ! ! D28 D(2,3,13,14) -51.6605 -DE/DX = 0.0 ! ! D29 D(2,3,13,19) 65.0341 -DE/DX = 0.0 ! ! D30 D(4,3,13,12) -56.5276 -DE/DX = 0.0 ! ! D31 D(4,3,13,14) 64.8957 -DE/DX = 0.0 ! ! D32 D(4,3,13,19) -178.4097 -DE/DX = 0.0 ! ! D33 D(3,4,9,1) 5.6777 -DE/DX = 0.0 ! ! D34 D(8,4,9,1) 154.4636 -DE/DX = 0.0 ! ! D35 D(10,4,9,1) -109.4224 -DE/DX = 0.0 ! ! D36 D(3,4,10,11) 56.5167 -DE/DX = 0.0 ! ! D37 D(3,4,10,15) -64.9072 -DE/DX = 0.0 ! ! D38 D(3,4,10,16) 178.4013 -DE/DX = 0.0 ! ! D39 D(9,4,10,11) 173.0702 -DE/DX = 0.0 ! ! D40 D(9,4,10,15) 51.6463 -DE/DX = 0.0 ! ! D41 D(9,4,10,16) -65.0452 -DE/DX = 0.0 ! ! D42 D(4,10,11,12) -65.2463 -DE/DX = 0.0 ! ! D43 D(4,10,11,17) 100.8339 -DE/DX = 0.0 ! ! D44 D(8,10,11,12) -89.1473 -DE/DX = 0.0 ! ! D45 D(8,10,11,17) 76.9329 -DE/DX = 0.0 ! ! D46 D(15,10,11,12) 34.4384 -DE/DX = 0.0 ! ! D47 D(15,10,11,17) -159.4815 -DE/DX = 0.0 ! ! D48 D(16,10,11,12) -171.6767 -DE/DX = 0.0 ! ! D49 D(16,10,11,17) -5.5965 -DE/DX = 0.0 ! ! D50 D(4,10,15,14) 70.032 -DE/DX = 0.0 ! ! D51 D(4,10,15,21) -169.3516 -DE/DX = 0.0 ! ! D52 D(4,10,15,23) -54.9216 -DE/DX = 0.0 ! ! D53 D(8,10,15,14) 76.4665 -DE/DX = 0.0 ! ! D54 D(8,10,15,21) -162.9171 -DE/DX = 0.0 ! ! D55 D(8,10,15,23) -48.487 -DE/DX = 0.0 ! ! D56 D(11,10,15,14) -32.6159 -DE/DX = 0.0 ! ! D57 D(11,10,15,21) 88.0005 -DE/DX = 0.0 ! ! D58 D(11,10,15,23) -157.5694 -DE/DX = 0.0 ! ! D59 D(16,10,15,14) 172.5809 -DE/DX = 0.0 ! ! D60 D(16,10,15,21) -66.8027 -DE/DX = 0.0 ! ! D61 D(16,10,15,23) 47.6274 -DE/DX = 0.0 ! ! D62 D(10,11,12,13) -0.0084 -DE/DX = 0.0 ! ! D63 D(10,11,12,18) 166.1537 -DE/DX = 0.0 ! ! D64 D(17,11,12,13) -166.161 -DE/DX = 0.0 ! ! D65 D(17,11,12,18) 0.0011 -DE/DX = 0.0 ! ! D66 D(11,12,13,3) 65.251 -DE/DX = 0.0 ! ! D67 D(11,12,13,7) 89.1505 -DE/DX = 0.0 ! ! D68 D(11,12,13,14) -34.4264 -DE/DX = 0.0 ! ! D69 D(11,12,13,19) 171.6722 -DE/DX = 0.0 ! ! D70 D(18,12,13,3) -100.8386 -DE/DX = 0.0 ! ! D71 D(18,12,13,7) -76.9391 -DE/DX = 0.0 ! ! D72 D(18,12,13,14) 159.4839 -DE/DX = 0.0 ! ! D73 D(18,12,13,19) 5.5825 -DE/DX = 0.0 ! ! D74 D(3,13,14,15) -70.0209 -DE/DX = 0.0 ! ! D75 D(3,13,14,20) 54.9348 -DE/DX = 0.0 ! ! D76 D(3,13,14,22) 169.3625 -DE/DX = 0.0 ! ! D77 D(7,13,14,15) -76.4507 -DE/DX = 0.0 ! ! D78 D(7,13,14,20) 48.505 -DE/DX = 0.0 ! ! D79 D(7,13,14,22) 162.9326 -DE/DX = 0.0 ! ! D80 D(12,13,14,15) 32.6141 -DE/DX = 0.0 ! ! D81 D(12,13,14,20) 157.5698 -DE/DX = 0.0 ! ! D82 D(12,13,14,22) -88.0025 -DE/DX = 0.0 ! ! D83 D(19,13,14,15) -172.5674 -DE/DX = 0.0 ! ! D84 D(19,13,14,20) -47.6117 -DE/DX = 0.0 ! ! D85 D(19,13,14,22) 66.816 -DE/DX = 0.0 ! ! D86 D(13,14,15,10) -0.0013 -DE/DX = 0.0 ! ! D87 D(13,14,15,21) -119.7005 -DE/DX = 0.0 ! ! D88 D(13,14,15,23) 123.7586 -DE/DX = 0.0 ! ! D89 D(20,14,15,10) -123.7632 -DE/DX = 0.0 ! ! D90 D(20,14,15,21) 116.5377 -DE/DX = 0.0 ! ! D91 D(20,14,15,23) -0.0033 -DE/DX = 0.0 ! ! D92 D(22,14,15,10) 119.6999 -DE/DX = 0.0 ! ! D93 D(22,14,15,21) 0.0008 -DE/DX = 0.0 ! ! D94 D(22,14,15,23) -116.5402 -DE/DX = 0.0 ! ! D95 D(13,14,20,2) -45.5559 -DE/DX = 0.0 ! ! D96 D(15,14,20,2) 80.0139 -DE/DX = 0.0 ! ! D97 D(22,14,20,2) -161.2768 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.190448 -0.263247 -0.024296 2 8 0 -1.579325 -1.410640 -0.606648 3 6 0 -0.492123 -0.956621 -1.349605 4 6 0 -0.492323 0.432605 -1.348542 5 1 0 -3.266196 -0.263196 -0.244169 6 1 0 -2.027882 -0.264196 1.062279 7 1 0 -0.207795 -1.606020 -2.160734 8 1 0 -0.208399 1.083261 -2.158833 9 8 0 -1.579572 0.885190 -0.604674 10 6 0 1.417709 1.101846 -0.223567 11 6 0 2.364163 0.441849 -0.992539 12 6 0 2.364298 -0.965909 -0.993543 13 6 0 1.418108 -1.627211 -0.225395 14 6 0 0.964420 -1.042724 1.096770 15 6 0 0.964172 0.515459 1.097815 16 1 0 1.315825 2.182074 -0.317387 17 1 0 2.933566 0.982940 -1.745795 18 1 0 2.933817 -1.505822 -1.747558 19 1 0 1.316372 -2.707313 -0.320796 20 1 0 -0.019777 -1.447540 1.356939 21 1 0 1.649511 0.877857 1.876617 22 1 0 1.649870 -1.405928 1.875102 23 1 0 -0.020182 0.919599 1.358474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424471 0.000000 3 C 2.263078 1.392884 0.000000 4 C 2.263066 2.264847 1.389226 0.000000 5 H 1.097988 2.072089 3.065666 3.065640 0.000000 6 H 1.098669 2.073850 2.941971 2.942029 1.800064 7 H 3.209100 2.081934 1.077261 2.212827 3.851002 8 H 3.209026 3.241644 2.212796 1.077282 3.850845 9 O 1.424400 2.295831 2.264892 1.392940 2.072066 10 C 3.862899 3.929574 3.025344 2.315529 4.878804 11 C 4.709473 4.373982 3.200247 2.878600 5.723468 12 C 4.709447 3.987434 2.878542 3.200336 5.723446 13 C 3.862968 3.029333 2.315712 3.025566 4.878893 14 C 3.437669 3.083444 2.848452 3.205971 4.505984 15 C 3.437608 3.617240 3.205882 2.848317 4.505912 16 H 4.284793 4.623111 3.766372 2.719067 5.194191 17 H 5.547257 5.233838 3.956540 3.492477 6.499599 18 H 5.547227 4.656091 3.492428 3.956659 6.499574 19 H 4.284759 3.185613 2.719195 3.766527 5.194180 20 H 2.832345 2.507833 2.790966 3.328344 3.808603 21 H 4.434058 4.672172 4.284904 3.897095 5.473929 22 H 4.434127 4.072690 3.897274 4.284983 5.474016 23 H 2.832178 3.423834 3.328155 2.790702 3.808421 6 7 8 9 10 6 H 0.000000 7 H 3.937134 0.000000 8 H 3.937223 2.689282 0.000000 9 O 2.073838 3.241793 2.082007 0.000000 10 C 3.923209 3.705053 2.527811 3.029171 0.000000 11 C 4.900085 3.489042 2.896502 3.987484 1.386611 12 C 4.900005 2.896159 3.489380 4.374002 2.400939 13 C 3.923106 2.527755 3.705451 3.929643 2.729058 14 C 3.092114 3.507523 4.061314 3.617134 2.558895 15 C 3.092170 4.061074 3.507575 3.083148 1.515123 16 H 4.366703 4.479844 2.630888 3.185556 1.089071 17 H 5.835803 4.091825 3.170585 4.656192 2.151543 18 H 5.835690 3.170249 4.092191 5.233909 3.379507 19 H 4.366434 2.630837 4.480151 4.623111 3.811747 20 H 2.349386 3.526257 4.336033 3.423816 3.326219 21 H 3.935816 5.091112 4.447344 4.072325 2.124776 22 H 3.935745 4.447350 5.091351 4.672024 3.278299 23 H 2.349460 4.335755 3.526139 2.507355 2.145600 11 12 13 14 15 11 C 0.000000 12 C 1.407759 0.000000 13 C 2.400946 1.386595 0.000000 14 C 2.920351 2.516936 1.515117 0.000000 15 C 2.516937 2.920374 2.558902 1.558184 0.000000 16 H 2.140847 3.386190 3.811769 3.538736 2.214512 17 H 1.088299 2.165171 3.379514 4.007621 3.490440 18 H 2.165175 1.088300 2.151531 3.490442 4.007646 19 H 3.386196 2.140847 1.089069 2.214547 3.538751 20 H 3.843567 3.382388 2.145595 1.095539 2.211032 21 H 2.988793 3.485428 3.278318 2.183150 1.098887 22 H 3.485378 2.988837 2.124798 1.098890 2.183136 23 H 3.382397 3.843549 3.326194 2.211028 1.095548 16 17 18 19 20 16 H 0.000000 17 H 2.468878 0.000000 18 H 4.273625 2.488763 0.000000 19 H 4.889388 4.273629 2.468878 0.000000 20 H 4.214415 4.925081 4.285442 2.487391 0.000000 21 H 2.574098 3.844698 4.523937 4.218180 2.909305 22 H 4.218098 4.523877 3.844758 2.574255 1.748698 23 H 2.487422 4.285455 4.925060 4.214358 2.367139 21 22 23 21 H 0.000000 22 H 2.283785 0.000000 23 H 1.748739 2.909305 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 -2.403821 -0.000044 0.418894 2 8 0 -1.815936 -1.147959 -0.185919 3 6 0 -0.758481 -0.694638 -0.971041 4 6 0 -0.758544 0.694588 -0.971076 5 1 0 -3.487320 -0.000059 0.241111 6 1 0 -2.199034 -0.000150 1.498309 7 1 0 -0.506025 -1.344708 -1.792118 8 1 0 -0.506368 1.344574 -1.792333 9 8 0 -1.815946 1.147871 -0.185763 10 6 0 1.193925 1.364528 0.078077 11 6 0 2.109647 0.703828 -0.726669 12 6 0 2.109645 -0.703931 -0.726559 13 6 0 1.194063 -1.364530 0.078405 14 6 0 0.792285 -0.778951 1.416781 15 6 0 0.792187 0.779233 1.416596 16 1 0 1.088537 2.444692 -0.012559 17 1 0 2.649300 1.244265 -1.501973 18 1 0 2.649310 -1.244498 -1.501765 19 1 0 1.088611 -2.444696 -0.012100 20 1 0 -0.181053 -1.183461 1.715429 21 1 0 1.507380 1.142179 2.167810 22 1 0 1.507522 -1.141607 2.168098 23 1 0 -0.181234 1.183678 1.715096 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100233 1.0127718 0.9487183 ********************************************************************** 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) (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) (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) (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) (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) (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) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17683 -19.17683 -10.29229 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18642 -10.18038 -10.18020 -10.16937 Alpha occ. eigenvalues -- -10.16887 -1.10717 -1.01319 -0.82909 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51155 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44103 -0.40558 -0.39791 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37330 -0.35525 -0.34883 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12245 0.12315 0.13517 0.14424 0.14525 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17764 0.19270 0.19778 Alpha virt. eigenvalues -- 0.20300 0.22892 0.23611 0.24273 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32661 0.37013 0.43215 Alpha virt. eigenvalues -- 0.47398 0.47796 0.49141 0.50831 0.52316 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61822 0.63630 0.66308 Alpha virt. eigenvalues -- 0.67864 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77537 0.79573 0.79876 0.81074 0.82847 Alpha virt. eigenvalues -- 0.84215 0.85443 0.86450 0.88060 0.88444 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91389 0.93716 Alpha virt. eigenvalues -- 0.94031 0.95125 1.00793 1.01438 1.02292 Alpha virt. eigenvalues -- 1.02727 1.09209 1.09921 1.11412 1.14918 Alpha virt. eigenvalues -- 1.15191 1.18950 1.20407 1.25127 1.26437 Alpha virt. eigenvalues -- 1.36725 1.37050 1.39832 1.42695 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47573 1.49205 1.52643 1.58533 Alpha virt. eigenvalues -- 1.64000 1.66110 1.72045 1.72341 1.75843 Alpha virt. eigenvalues -- 1.77089 1.79419 1.85998 1.87779 1.88534 Alpha virt. eigenvalues -- 1.90843 1.93563 1.95825 1.97652 1.97839 Alpha virt. eigenvalues -- 1.98100 2.00051 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0.00041 0.00000 -0.00187 0.00216 -0.00005 142 4XZ 0.00002 -0.00128 -0.00078 0.00152 0.00499 143 4YZ 0.00150 -0.00002 -0.00103 -0.00081 0.00209 144 14 C 1S 0.04251 0.00808 0.00682 0.00558 0.04544 145 2S -0.08560 -0.01802 -0.01495 -0.01014 -0.09134 146 2PX 0.02396 0.00211 -0.09667 0.03186 0.00772 147 2PY -0.07744 -0.00185 -0.02342 0.08418 0.03413 148 2PZ -0.10177 -0.03756 0.00529 -0.10171 -0.10453 149 3S -0.08410 -0.01120 -0.01994 -0.02787 -0.12229 150 3PX 0.00902 -0.00468 -0.04047 0.01506 0.00726 151 3PY -0.02420 -0.00042 -0.00273 0.03836 0.00863 152 3PZ -0.03481 -0.01451 -0.00660 -0.04014 -0.04434 153 4XX -0.00235 -0.00083 0.00328 -0.00497 -0.00641 154 4YY -0.00228 -0.00097 -0.00078 -0.00096 0.00754 155 4ZZ 0.00760 0.00105 -0.00189 0.00213 0.00294 156 4XY -0.00165 -0.00026 0.00069 0.00075 -0.00126 157 4XZ -0.00378 -0.00097 -0.00063 -0.00323 -0.00274 158 4YZ 0.00494 0.00010 0.00095 -0.00327 0.00987 159 15 C 1S 0.04253 0.00808 0.00683 0.00557 -0.04544 160 2S -0.08564 -0.01801 -0.01496 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0.000003 -0.000028 0.002385 0.001688 -0.005864 23 H -0.000050 0.000522 0.013079 -0.033816 0.003493 0.001073 13 14 15 16 17 18 1 C 0.000260 -0.000452 -0.000452 -0.000038 0.000000 0.000000 2 O -0.010796 -0.004489 0.000321 -0.000011 0.000001 -0.000014 3 C 0.109641 -0.004117 -0.014426 0.001100 -0.000074 0.000631 4 C -0.006328 -0.014417 -0.004127 -0.008904 0.000631 -0.000074 5 H -0.000074 0.000066 0.000066 0.000000 0.000000 0.000000 6 H 0.000716 0.000520 0.000521 0.000009 0.000000 0.000000 7 H -0.018621 0.000461 0.000286 -0.000034 0.000020 0.000298 8 H 0.001041 0.000286 0.000461 -0.000380 0.000298 0.000020 9 O -0.000389 0.000320 -0.004497 0.000523 -0.000014 0.000001 10 C -0.022710 -0.033026 0.374467 0.361914 -0.052126 0.006077 11 C -0.043951 -0.031229 -0.023517 -0.042415 0.367132 -0.051751 12 C 0.553434 -0.023521 -0.031233 0.007379 -0.051749 0.367130 13 C 4.999263 0.374481 -0.033021 0.000137 0.006077 -0.052126 14 C 0.374481 5.060580 0.333677 0.005215 -0.000156 0.005698 15 C -0.033021 0.333677 5.060627 -0.051200 0.005698 -0.000156 16 H 0.000137 0.005215 -0.051200 0.613631 -0.007994 -0.000145 17 H 0.006077 -0.000156 0.005698 -0.007994 0.624216 -0.007408 18 H -0.052126 0.005698 -0.000156 -0.000145 -0.007408 0.624215 19 H 0.361915 -0.051198 0.005215 -0.000004 -0.000145 -0.007994 20 H -0.033813 0.352749 -0.027677 -0.000156 0.000017 -0.000199 21 H 0.002384 -0.034059 0.375815 -0.000657 -0.000050 -0.000001 22 H -0.039436 0.375820 -0.034064 -0.000112 -0.000001 -0.000050 23 H 0.001389 -0.027678 0.352743 -0.000666 -0.000199 0.000017 19 20 21 22 23 1 C -0.000038 -0.000291 -0.000014 -0.000014 -0.000293 2 O 0.000524 0.013068 -0.000028 0.000029 0.000124 3 C -0.008903 -0.010501 0.000341 0.002064 0.000554 4 C 0.001099 0.000554 0.002065 0.000341 -0.010506 5 H 0.000000 0.000259 -0.000002 -0.000002 0.000259 6 H 0.000009 -0.001803 0.000089 0.000089 -0.001805 7 H -0.000380 0.000522 0.000003 -0.000059 -0.000050 8 H -0.000033 -0.000050 -0.000059 0.000003 0.000522 9 O -0.000011 0.000124 0.000029 -0.000028 0.013079 10 C 0.000137 0.001389 -0.039433 0.002385 -0.033816 11 C 0.007379 0.001073 -0.005864 0.001688 0.003493 12 C -0.042416 0.003493 0.001688 -0.005864 0.001073 13 C 0.361915 -0.033813 0.002384 -0.039436 0.001389 14 C -0.051198 0.352749 -0.034059 0.375820 -0.027678 15 C 0.005215 -0.027677 0.375815 -0.034064 0.352743 16 H -0.000004 -0.000156 -0.000657 -0.000112 -0.000666 17 H -0.000145 0.000017 -0.000050 -0.000001 -0.000199 18 H -0.007994 -0.000199 -0.000001 -0.000050 0.000017 19 H 0.613626 -0.000667 -0.000112 -0.000655 -0.000156 20 H -0.000667 0.605963 0.004405 -0.042574 -0.012414 21 H -0.000112 0.004405 0.602090 -0.012446 -0.042566 22 H -0.000655 -0.042574 -0.012446 0.602099 0.004405 23 H -0.000156 -0.012414 -0.042566 0.004405 0.605946 Mulliken charges: 1 1 C 0.199123 2 O -0.473948 3 C 0.074801 4 C 0.074744 5 H 0.150557 6 H 0.140533 7 H 0.168170 8 H 0.168167 9 O -0.473943 10 C -0.149467 11 C -0.110662 12 C -0.110652 13 C -0.149474 14 C -0.285531 15 C -0.285526 16 H 0.122808 17 H 0.115826 18 H 0.115831 19 H 0.122809 20 H 0.146531 21 H 0.146381 22 H 0.146381 23 H 0.146543 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.490213 2 O -0.473948 3 C 0.242970 4 C 0.242910 9 O -0.473943 10 C -0.026659 11 C 0.005164 12 C 0.005179 13 C -0.026665 14 C 0.007381 15 C 0.007397 Electronic spatial extent (au): = 1462.8425 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2904 Y= -0.0001 Z= -0.2500 Tot= 0.3832 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0643 YY= -66.2571 ZZ= -61.0977 XY= -0.0004 XZ= -2.5939 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5913 YY= -1.7841 ZZ= 3.3754 XY= -0.0004 XZ= -2.5939 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3260 YYY= -0.0008 ZZZ= -4.5921 XYY= 4.5854 XXY= -0.0004 XXZ= 2.3265 XZZ= -4.2919 YZZ= 0.0001 YYZ= -4.6302 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.2911 YYYY= -454.0195 ZZZZ= -400.8239 XXXY= -0.0010 XXXZ= -25.2572 YYYX= -0.0016 YYYZ= 0.0011 ZZZX= 1.4258 ZZZY= -0.0007 XXYY= -270.2974 XXZZ= -230.4547 YYZZ= -137.0178 XXYZ= 0.0003 YYXZ= -2.4761 ZZXY= -0.0004 N-N= 6.505363824202D+02 E-N=-2.466041112018D+03 KE= 4.958566768422D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026208 2 O -19.176831 29.026296 3 O -10.292292 15.888379 4 O -10.238600 15.880971 5 O -10.238019 15.892084 6 O -10.186439 15.889935 7 O -10.186417 15.884579 8 O -10.180375 15.882765 9 O -10.180199 15.889177 10 O -10.169367 15.876088 11 O -10.168865 15.885789 12 O -1.107165 2.296498 13 O -1.013189 2.785726 14 O -0.829087 1.400526 15 O -0.765906 1.721659 16 O -0.733699 1.473761 17 O -0.728681 1.513931 18 O -0.643756 1.895241 19 O -0.614527 1.756423 20 O -0.603992 1.457278 21 O -0.584680 1.408518 22 O -0.532375 1.336039 23 O -0.511549 1.178783 24 O -0.494179 0.996079 25 O -0.470200 1.352481 26 O -0.446706 1.573954 27 O -0.443554 1.143685 28 O -0.441026 1.573151 29 O -0.405582 1.357449 30 O -0.397908 1.212955 31 O -0.389638 1.718921 32 O -0.384150 1.292472 33 O -0.373299 1.575780 34 O -0.355254 2.365606 35 O -0.348828 1.413724 36 O -0.328577 1.797186 37 O -0.319430 1.470240 38 O -0.317084 1.391306 39 O -0.286261 1.368430 40 O -0.198009 1.279519 41 O -0.185599 1.798744 42 V -0.006987 1.479519 43 V 0.010189 1.673713 44 V 0.083791 0.940172 45 V 0.112328 0.984655 46 V 0.119134 1.770304 47 V 0.122449 1.842608 48 V 0.123148 0.999954 49 V 0.135169 1.073457 50 V 0.144237 1.535560 51 V 0.145253 1.041205 52 V 0.163944 1.653291 53 V 0.171438 1.388281 54 V 0.177645 1.367905 55 V 0.192703 1.271007 56 V 0.197776 2.353607 57 V 0.202997 1.219633 58 V 0.228923 1.313840 59 V 0.236111 1.143627 60 V 0.242728 1.412998 61 V 0.249110 1.439850 62 V 0.304387 1.683475 63 V 0.313620 1.479582 64 V 0.326612 1.752580 65 V 0.370126 2.525434 66 V 0.432150 1.929567 67 V 0.473981 1.814299 68 V 0.477961 1.842653 69 V 0.491407 1.616138 70 V 0.508312 2.036528 71 V 0.523165 2.095435 72 V 0.546535 2.522337 73 V 0.547870 1.755742 74 V 0.548666 2.107884 75 V 0.568910 2.371701 76 V 0.579338 2.171982 77 V 0.607430 2.323719 78 V 0.613349 1.950981 79 V 0.618222 1.942466 80 V 0.636303 2.358918 81 V 0.663084 2.521667 82 V 0.678635 2.532056 83 V 0.712829 2.399488 84 V 0.722927 2.418499 85 V 0.740939 2.512556 86 V 0.751899 2.579511 87 V 0.775368 2.175094 88 V 0.795733 2.393639 89 V 0.798765 2.614802 90 V 0.810738 2.532640 91 V 0.828467 2.500845 92 V 0.842152 2.285992 93 V 0.854430 2.766042 94 V 0.864504 2.706391 95 V 0.880600 2.596937 96 V 0.884437 2.489415 97 V 0.885195 2.711172 98 V 0.887089 2.868155 99 V 0.898062 2.577221 100 V 0.913889 2.700505 101 V 0.937158 2.656047 102 V 0.940309 2.589451 103 V 0.951246 2.714917 104 V 1.007929 2.256272 105 V 1.014381 2.336908 106 V 1.022922 2.836129 107 V 1.027270 2.464331 108 V 1.092089 3.076179 109 V 1.099209 2.654010 110 V 1.114123 2.823943 111 V 1.149185 2.615995 112 V 1.151910 2.999703 113 V 1.189500 2.470921 114 V 1.204065 2.548261 115 V 1.251269 2.394792 116 V 1.264366 2.522651 117 V 1.367252 2.620139 118 V 1.370502 2.851710 119 V 1.398323 2.557517 120 V 1.426945 2.654804 121 V 1.432161 2.569740 122 V 1.438598 2.644071 123 V 1.475728 2.604524 124 V 1.492046 2.727354 125 V 1.526433 2.731816 126 V 1.585330 2.729116 127 V 1.639998 2.848083 128 V 1.661096 2.867882 129 V 1.720453 2.846881 130 V 1.723413 2.956950 131 V 1.758425 2.889992 132 V 1.770890 3.084058 133 V 1.794190 3.089663 134 V 1.859982 3.080296 135 V 1.877793 3.223001 136 V 1.885345 3.369068 137 V 1.908426 3.244069 138 V 1.935632 3.247713 139 V 1.958245 3.419283 140 V 1.976524 3.549724 141 V 1.978386 3.700026 142 V 1.980995 3.551119 143 V 2.000515 3.502199 144 V 2.019351 3.666715 145 V 2.041647 3.521143 146 V 2.088903 3.490894 147 V 2.120230 3.689804 148 V 2.140838 3.518200 149 V 2.160106 3.640183 150 V 2.230175 3.506117 151 V 2.254876 3.549697 152 V 2.262020 3.557636 153 V 2.279976 3.600230 154 V 2.291909 3.680739 155 V 2.309631 3.816997 156 V 2.318566 3.601981 157 V 2.371131 3.779126 158 V 2.401496 3.844931 159 V 2.434338 3.874951 160 V 2.448074 3.771364 161 V 2.451453 3.854264 162 V 2.484061 3.927461 163 V 2.522191 3.909025 164 V 2.545364 4.007550 165 V 2.598894 4.362488 166 V 2.627403 4.427848 167 V 2.645174 4.262183 168 V 2.675681 4.223249 169 V 2.692956 4.304437 170 V 2.694422 4.369058 171 V 2.736159 4.291611 172 V 2.765864 4.302917 173 V 2.803921 4.577779 174 V 2.866855 4.485851 175 V 2.879972 4.651959 176 V 2.944558 4.768115 177 V 3.105737 4.916492 178 V 3.131171 4.838670 179 V 4.006174 10.862322 180 V 4.105774 10.794501 181 V 4.127663 10.147718 182 V 4.252022 10.394389 183 V 4.268088 10.250461 184 V 4.362078 10.479371 185 V 4.370178 10.258855 186 V 4.448604 10.340706 187 V 4.489345 10.367736 188 V 4.649644 10.705314 189 V 4.874517 11.552647 Total kinetic energy from orbitals= 4.958566768422D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RB3LYP|6-31G(d)|C9H12O2|NW1315|20-M ar-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,-2.190448356,-0.2632467229,-0.0242960057|O,-1.579324606,-1.4106397 546,-0.6066475812|C,-0.4921227107,-0.9566207983,-1.3496045384|C,-0.492 3233066,0.4326051768,-1.3485421445|H,-3.2661960723,-0.2631955228,-0.24 41685414|H,-2.0278819906,-0.264196278,1.0622792903|H,-0.2077947431,-1. 6060199348,-2.1607335742|H,-0.2083992193,1.083261233,-2.1588327271|O,- 1.5795715392,0.8851901735,-0.6046743125|C,1.4177091857,1.1018463889,-0 .2235672286|C,2.3641629421,0.4418490767,-0.9925391447|C,2.3642979597,- 0.9659092491,-0.9935431408|C,1.4181082095,-1.6272111764,-0.2253953559| C,0.9644198965,-1.0427243542,1.0967700566|C,0.9641722669,0.5154588314, 1.0978152847|H,1.3158250571,2.1820742392,-0.3173866429|H,2.9335657427, 0.982940379,-1.7457950207|H,2.9338172675,-1.5058222211,-1.7475577554|H ,1.3163718465,-2.7073125425,-0.320795627|H,-0.0197767354,-1.4475395458 ,1.3569394078|H,1.6495106131,0.8778570242,1.8766165522|H,1.6498701707, -1.4059278651,1.8751017173|H,-0.0201823488,0.9195989729,1.3584740322|| Version=EM64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=4.850e-009|RMSF =6.556e-006|Dipole=-0.1103446,0.0000312,-0.1027211|Quadrupole=-1.02728 81,-1.3263989,2.353687,0.0013716,-2.0664252,-0.0032661|PG=C01 [X(C9H12 O2)]||@ LAW OF COMPENSATION: NO CALCULATION IS EVER A COMPLETE FAILURE; IT CAN ALWAYS SERVE AS A BAD EXAMPLE. -- ANON Job cpu time: 0 days 1 hours 16 minutes 56.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 17:34:07 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\exo ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.190448356,-0.2632467229,-0.0242960057 O,0,-1.579324606,-1.4106397546,-0.6066475812 C,0,-0.4921227107,-0.9566207983,-1.3496045384 C,0,-0.4923233066,0.4326051768,-1.3485421445 H,0,-3.2661960723,-0.2631955228,-0.2441685414 H,0,-2.0278819906,-0.264196278,1.0622792903 H,0,-0.2077947431,-1.6060199348,-2.1607335742 H,0,-0.2083992193,1.083261233,-2.1588327271 O,0,-1.5795715392,0.8851901735,-0.6046743125 C,0,1.4177091857,1.1018463889,-0.2235672286 C,0,2.3641629421,0.4418490767,-0.9925391447 C,0,2.3642979597,-0.9659092491,-0.9935431408 C,0,1.4181082095,-1.6272111764,-0.2253953559 C,0,0.9644198965,-1.0427243542,1.0967700566 C,0,0.9641722669,0.5154588314,1.0978152847 H,0,1.3158250571,2.1820742392,-0.3173866429 H,0,2.9335657427,0.982940379,-1.7457950207 H,0,2.9338172675,-1.5058222211,-1.7475577554 H,0,1.3163718465,-2.7073125425,-0.320795627 H,0,-0.0197767354,-1.4475395458,1.3569394078 H,0,1.6495106131,0.8778570242,1.8766165522 H,0,1.6498701707,-1.4059278651,1.8751017173 H,0,-0.0201823488,0.9195989729,1.3584740322 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.098 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0987 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4244 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3929 calculate D2E/DX2 analytically ! ! R6 R(2,20) 2.5078 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3892 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0773 calculate D2E/DX2 analytically ! ! R9 R(3,13) 2.3157 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0773 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.3929 calculate D2E/DX2 analytically ! ! R12 R(4,10) 2.3155 calculate D2E/DX2 analytically ! ! R13 R(7,13) 2.5278 calculate D2E/DX2 analytically ! ! R14 R(8,10) 2.5278 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.3866 calculate D2E/DX2 analytically ! ! R16 R(10,15) 1.5151 calculate D2E/DX2 analytically ! ! R17 R(10,16) 1.0891 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.4078 calculate D2E/DX2 analytically ! ! R19 R(11,17) 1.0883 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.3866 calculate D2E/DX2 analytically ! ! R21 R(12,18) 1.0883 calculate D2E/DX2 analytically ! ! R22 R(13,14) 1.5151 calculate D2E/DX2 analytically ! ! R23 R(13,19) 1.0891 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.5582 calculate D2E/DX2 analytically ! ! R25 R(14,20) 1.0955 calculate D2E/DX2 analytically ! ! R26 R(14,22) 1.0989 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.0989 calculate D2E/DX2 analytically ! ! R28 R(15,23) 1.0955 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 109.7855 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 109.8856 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 107.3895 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 110.0607 calculate D2E/DX2 analytically ! ! A5 A(5,1,9) 109.7885 calculate D2E/DX2 analytically ! ! A6 A(6,1,9) 109.8896 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 106.8804 calculate D2E/DX2 analytically ! ! A8 A(1,2,20) 87.6243 calculate D2E/DX2 analytically ! ! A9 A(3,2,20) 86.3902 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 108.9919 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 114.2765 calculate D2E/DX2 analytically ! ! A12 A(2,3,13) 106.8896 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 127.1165 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 106.8179 calculate D2E/DX2 analytically ! ! A15 A(3,4,8) 127.1113 calculate D2E/DX2 analytically ! ! A16 A(3,4,9) 108.9919 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 106.8146 calculate D2E/DX2 analytically ! ! A18 A(8,4,9) 114.2771 calculate D2E/DX2 analytically ! ! A19 A(9,4,10) 106.8876 calculate D2E/DX2 analytically ! ! A20 A(1,9,4) 106.8804 calculate D2E/DX2 analytically ! ! A21 A(4,10,11) 98.9768 calculate D2E/DX2 analytically ! ! A22 A(4,10,15) 93.7232 calculate D2E/DX2 analytically ! ! A23 A(4,10,16) 99.6515 calculate D2E/DX2 analytically ! ! A24 A(8,10,11) 90.6311 calculate D2E/DX2 analytically ! ! A25 A(8,10,15) 118.1828 calculate D2E/DX2 analytically ! ! A26 A(8,10,16) 83.1748 calculate D2E/DX2 analytically ! ! A27 A(11,10,15) 120.2491 calculate D2E/DX2 analytically ! ! A28 A(11,10,16) 119.222 calculate D2E/DX2 analytically ! ! A29 A(15,10,16) 115.5315 calculate D2E/DX2 analytically ! ! A30 A(10,11,12) 118.4531 calculate D2E/DX2 analytically ! ! A31 A(10,11,17) 120.2856 calculate D2E/DX2 analytically ! ! A32 A(12,11,17) 119.7784 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 118.4547 calculate D2E/DX2 analytically ! ! A34 A(11,12,18) 119.7787 calculate D2E/DX2 analytically ! ! A35 A(13,12,18) 120.2857 calculate D2E/DX2 analytically ! ! A36 A(3,13,12) 98.966 calculate D2E/DX2 analytically ! ! A37 A(3,13,14) 93.7225 calculate D2E/DX2 analytically ! ! A38 A(3,13,19) 99.6491 calculate D2E/DX2 analytically ! ! A39 A(7,13,12) 90.6175 calculate D2E/DX2 analytically ! ! A40 A(7,13,14) 118.1831 calculate D2E/DX2 analytically ! ! A41 A(7,13,19) 83.1748 calculate D2E/DX2 analytically ! ! A42 A(12,13,14) 120.2505 calculate D2E/DX2 analytically ! ! A43 A(12,13,19) 119.2234 calculate D2E/DX2 analytically ! ! A44 A(14,13,19) 115.5351 calculate D2E/DX2 analytically ! ! A45 A(13,14,15) 112.7309 calculate D2E/DX2 analytically ! ! A46 A(13,14,20) 109.4934 calculate D2E/DX2 analytically ! ! A47 A(13,14,22) 107.6861 calculate D2E/DX2 analytically ! ! A48 A(15,14,20) 111.6669 calculate D2E/DX2 analytically ! ! A49 A(15,14,22) 109.2774 calculate D2E/DX2 analytically ! ! A50 A(20,14,22) 105.6664 calculate D2E/DX2 analytically ! ! A51 A(10,15,14) 112.7301 calculate D2E/DX2 analytically ! ! A52 A(10,15,21) 107.6842 calculate D2E/DX2 analytically ! ! A53 A(10,15,23) 109.4929 calculate D2E/DX2 analytically ! ! A54 A(14,15,21) 109.2787 calculate D2E/DX2 analytically ! ! A55 A(14,15,23) 111.666 calculate D2E/DX2 analytically ! ! A56 A(21,15,23) 105.6695 calculate D2E/DX2 analytically ! ! A57 A(2,20,14) 111.5485 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 128.4256 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,20) -146.0734 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) -110.3917 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,20) -24.8907 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,3) 9.1059 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,20) 94.6069 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,4) -9.0999 calculate D2E/DX2 analytically ! ! D8 D(5,1,9,4) -128.4176 calculate D2E/DX2 analytically ! ! D9 D(6,1,9,4) 110.3952 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -5.6931 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -154.4875 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,13) 109.412 calculate D2E/DX2 analytically ! ! D13 D(20,2,3,4) -92.1069 calculate D2E/DX2 analytically ! ! D14 D(20,2,3,7) 119.0987 calculate D2E/DX2 analytically ! ! D15 D(20,2,3,13) 22.9981 calculate D2E/DX2 analytically ! ! D16 D(1,2,20,14) -102.4338 calculate D2E/DX2 analytically ! ! D17 D(3,2,20,14) 4.653 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) -143.6635 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,9) 0.0099 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,10) 115.1571 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,8) 0.017 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,9) 143.6905 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,10) -101.1623 calculate D2E/DX2 analytically ! ! D24 D(13,3,4,8) 101.1851 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,9) -115.1415 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,10) 0.0057 calculate D2E/DX2 analytically ! ! D27 D(2,3,13,12) -173.0838 calculate D2E/DX2 analytically ! ! D28 D(2,3,13,14) -51.6605 calculate D2E/DX2 analytically ! ! D29 D(2,3,13,19) 65.0341 calculate D2E/DX2 analytically ! ! D30 D(4,3,13,12) -56.5276 calculate D2E/DX2 analytically ! ! D31 D(4,3,13,14) 64.8957 calculate D2E/DX2 analytically ! ! D32 D(4,3,13,19) -178.4097 calculate D2E/DX2 analytically ! ! D33 D(3,4,9,1) 5.6777 calculate D2E/DX2 analytically ! ! D34 D(8,4,9,1) 154.4636 calculate D2E/DX2 analytically ! ! D35 D(10,4,9,1) -109.4224 calculate D2E/DX2 analytically ! ! D36 D(3,4,10,11) 56.5167 calculate D2E/DX2 analytically ! ! D37 D(3,4,10,15) -64.9072 calculate D2E/DX2 analytically ! ! D38 D(3,4,10,16) 178.4013 calculate D2E/DX2 analytically ! ! D39 D(9,4,10,11) 173.0702 calculate D2E/DX2 analytically ! ! D40 D(9,4,10,15) 51.6463 calculate D2E/DX2 analytically ! ! D41 D(9,4,10,16) -65.0452 calculate D2E/DX2 analytically ! ! D42 D(4,10,11,12) -65.2463 calculate D2E/DX2 analytically ! ! D43 D(4,10,11,17) 100.8339 calculate D2E/DX2 analytically ! ! D44 D(8,10,11,12) -89.1473 calculate D2E/DX2 analytically ! ! D45 D(8,10,11,17) 76.9329 calculate D2E/DX2 analytically ! ! D46 D(15,10,11,12) 34.4384 calculate D2E/DX2 analytically ! ! D47 D(15,10,11,17) -159.4815 calculate D2E/DX2 analytically ! ! D48 D(16,10,11,12) -171.6767 calculate D2E/DX2 analytically ! ! D49 D(16,10,11,17) -5.5965 calculate D2E/DX2 analytically ! ! D50 D(4,10,15,14) 70.032 calculate D2E/DX2 analytically ! ! D51 D(4,10,15,21) -169.3516 calculate D2E/DX2 analytically ! ! D52 D(4,10,15,23) -54.9216 calculate D2E/DX2 analytically ! ! D53 D(8,10,15,14) 76.4665 calculate D2E/DX2 analytically ! ! D54 D(8,10,15,21) -162.9171 calculate D2E/DX2 analytically ! ! D55 D(8,10,15,23) -48.487 calculate D2E/DX2 analytically ! ! D56 D(11,10,15,14) -32.6159 calculate D2E/DX2 analytically ! ! D57 D(11,10,15,21) 88.0005 calculate D2E/DX2 analytically ! ! D58 D(11,10,15,23) -157.5694 calculate D2E/DX2 analytically ! ! D59 D(16,10,15,14) 172.5809 calculate D2E/DX2 analytically ! ! D60 D(16,10,15,21) -66.8027 calculate D2E/DX2 analytically ! ! D61 D(16,10,15,23) 47.6274 calculate D2E/DX2 analytically ! ! D62 D(10,11,12,13) -0.0084 calculate D2E/DX2 analytically ! ! D63 D(10,11,12,18) 166.1537 calculate D2E/DX2 analytically ! ! D64 D(17,11,12,13) -166.161 calculate D2E/DX2 analytically ! ! D65 D(17,11,12,18) 0.0011 calculate D2E/DX2 analytically ! ! D66 D(11,12,13,3) 65.251 calculate D2E/DX2 analytically ! ! D67 D(11,12,13,7) 89.1505 calculate D2E/DX2 analytically ! ! D68 D(11,12,13,14) -34.4264 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,19) 171.6722 calculate D2E/DX2 analytically ! ! D70 D(18,12,13,3) -100.8386 calculate D2E/DX2 analytically ! ! D71 D(18,12,13,7) -76.9391 calculate D2E/DX2 analytically ! ! D72 D(18,12,13,14) 159.4839 calculate D2E/DX2 analytically ! ! D73 D(18,12,13,19) 5.5825 calculate D2E/DX2 analytically ! ! D74 D(3,13,14,15) -70.0209 calculate D2E/DX2 analytically ! ! D75 D(3,13,14,20) 54.9348 calculate D2E/DX2 analytically ! ! D76 D(3,13,14,22) 169.3625 calculate D2E/DX2 analytically ! ! D77 D(7,13,14,15) -76.4507 calculate D2E/DX2 analytically ! ! D78 D(7,13,14,20) 48.505 calculate D2E/DX2 analytically ! ! D79 D(7,13,14,22) 162.9326 calculate D2E/DX2 analytically ! ! D80 D(12,13,14,15) 32.6141 calculate D2E/DX2 analytically ! ! D81 D(12,13,14,20) 157.5698 calculate D2E/DX2 analytically ! ! D82 D(12,13,14,22) -88.0025 calculate D2E/DX2 analytically ! ! D83 D(19,13,14,15) -172.5674 calculate D2E/DX2 analytically ! ! D84 D(19,13,14,20) -47.6117 calculate D2E/DX2 analytically ! ! D85 D(19,13,14,22) 66.816 calculate D2E/DX2 analytically ! ! D86 D(13,14,15,10) -0.0013 calculate D2E/DX2 analytically ! ! D87 D(13,14,15,21) -119.7005 calculate D2E/DX2 analytically ! ! D88 D(13,14,15,23) 123.7586 calculate D2E/DX2 analytically ! ! D89 D(20,14,15,10) -123.7632 calculate D2E/DX2 analytically ! ! D90 D(20,14,15,21) 116.5377 calculate D2E/DX2 analytically ! ! D91 D(20,14,15,23) -0.0033 calculate D2E/DX2 analytically ! ! D92 D(22,14,15,10) 119.6999 calculate D2E/DX2 analytically ! ! D93 D(22,14,15,21) 0.0008 calculate D2E/DX2 analytically ! ! D94 D(22,14,15,23) -116.5402 calculate D2E/DX2 analytically ! ! D95 D(13,14,20,2) -45.5559 calculate D2E/DX2 analytically ! ! D96 D(15,14,20,2) 80.0139 calculate D2E/DX2 analytically ! ! D97 D(22,14,20,2) -161.2768 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.190448 -0.263247 -0.024296 2 8 0 -1.579325 -1.410640 -0.606648 3 6 0 -0.492123 -0.956621 -1.349605 4 6 0 -0.492323 0.432605 -1.348542 5 1 0 -3.266196 -0.263196 -0.244169 6 1 0 -2.027882 -0.264196 1.062279 7 1 0 -0.207795 -1.606020 -2.160734 8 1 0 -0.208399 1.083261 -2.158833 9 8 0 -1.579572 0.885190 -0.604674 10 6 0 1.417709 1.101846 -0.223567 11 6 0 2.364163 0.441849 -0.992539 12 6 0 2.364298 -0.965909 -0.993543 13 6 0 1.418108 -1.627211 -0.225395 14 6 0 0.964420 -1.042724 1.096770 15 6 0 0.964172 0.515459 1.097815 16 1 0 1.315825 2.182074 -0.317387 17 1 0 2.933566 0.982940 -1.745795 18 1 0 2.933817 -1.505822 -1.747558 19 1 0 1.316372 -2.707313 -0.320796 20 1 0 -0.019777 -1.447540 1.356939 21 1 0 1.649511 0.877857 1.876617 22 1 0 1.649870 -1.405928 1.875102 23 1 0 -0.020182 0.919599 1.358474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424471 0.000000 3 C 2.263078 1.392884 0.000000 4 C 2.263066 2.264847 1.389226 0.000000 5 H 1.097988 2.072089 3.065666 3.065640 0.000000 6 H 1.098669 2.073850 2.941971 2.942029 1.800064 7 H 3.209100 2.081934 1.077261 2.212827 3.851002 8 H 3.209026 3.241644 2.212796 1.077282 3.850845 9 O 1.424400 2.295831 2.264892 1.392940 2.072066 10 C 3.862899 3.929574 3.025344 2.315529 4.878804 11 C 4.709473 4.373982 3.200247 2.878600 5.723468 12 C 4.709447 3.987434 2.878542 3.200336 5.723446 13 C 3.862968 3.029333 2.315712 3.025566 4.878893 14 C 3.437669 3.083444 2.848452 3.205971 4.505984 15 C 3.437608 3.617240 3.205882 2.848317 4.505912 16 H 4.284793 4.623111 3.766372 2.719067 5.194191 17 H 5.547257 5.233838 3.956540 3.492477 6.499599 18 H 5.547227 4.656091 3.492428 3.956659 6.499574 19 H 4.284759 3.185613 2.719195 3.766527 5.194180 20 H 2.832345 2.507833 2.790966 3.328344 3.808603 21 H 4.434058 4.672172 4.284904 3.897095 5.473929 22 H 4.434127 4.072690 3.897274 4.284983 5.474016 23 H 2.832178 3.423834 3.328155 2.790702 3.808421 6 7 8 9 10 6 H 0.000000 7 H 3.937134 0.000000 8 H 3.937223 2.689282 0.000000 9 O 2.073838 3.241793 2.082007 0.000000 10 C 3.923209 3.705053 2.527811 3.029171 0.000000 11 C 4.900085 3.489042 2.896502 3.987484 1.386611 12 C 4.900005 2.896159 3.489380 4.374002 2.400939 13 C 3.923106 2.527755 3.705451 3.929643 2.729058 14 C 3.092114 3.507523 4.061314 3.617134 2.558895 15 C 3.092170 4.061074 3.507575 3.083148 1.515123 16 H 4.366703 4.479844 2.630888 3.185556 1.089071 17 H 5.835803 4.091825 3.170585 4.656192 2.151543 18 H 5.835690 3.170249 4.092191 5.233909 3.379507 19 H 4.366434 2.630837 4.480151 4.623111 3.811747 20 H 2.349386 3.526257 4.336033 3.423816 3.326219 21 H 3.935816 5.091112 4.447344 4.072325 2.124776 22 H 3.935745 4.447350 5.091351 4.672024 3.278299 23 H 2.349460 4.335755 3.526139 2.507355 2.145600 11 12 13 14 15 11 C 0.000000 12 C 1.407759 0.000000 13 C 2.400946 1.386595 0.000000 14 C 2.920351 2.516936 1.515117 0.000000 15 C 2.516937 2.920374 2.558902 1.558184 0.000000 16 H 2.140847 3.386190 3.811769 3.538736 2.214512 17 H 1.088299 2.165171 3.379514 4.007621 3.490440 18 H 2.165175 1.088300 2.151531 3.490442 4.007646 19 H 3.386196 2.140847 1.089069 2.214547 3.538751 20 H 3.843567 3.382388 2.145595 1.095539 2.211032 21 H 2.988793 3.485428 3.278318 2.183150 1.098887 22 H 3.485378 2.988837 2.124798 1.098890 2.183136 23 H 3.382397 3.843549 3.326194 2.211028 1.095548 16 17 18 19 20 16 H 0.000000 17 H 2.468878 0.000000 18 H 4.273625 2.488763 0.000000 19 H 4.889388 4.273629 2.468878 0.000000 20 H 4.214415 4.925081 4.285442 2.487391 0.000000 21 H 2.574098 3.844698 4.523937 4.218180 2.909305 22 H 4.218098 4.523877 3.844758 2.574255 1.748698 23 H 2.487422 4.285455 4.925060 4.214358 2.367139 21 22 23 21 H 0.000000 22 H 2.283785 0.000000 23 H 1.748739 2.909305 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 -2.403821 -0.000044 0.418894 2 8 0 -1.815936 -1.147959 -0.185919 3 6 0 -0.758481 -0.694638 -0.971041 4 6 0 -0.758544 0.694588 -0.971076 5 1 0 -3.487320 -0.000059 0.241111 6 1 0 -2.199034 -0.000150 1.498309 7 1 0 -0.506025 -1.344708 -1.792118 8 1 0 -0.506368 1.344574 -1.792333 9 8 0 -1.815946 1.147871 -0.185763 10 6 0 1.193925 1.364528 0.078077 11 6 0 2.109647 0.703828 -0.726669 12 6 0 2.109645 -0.703931 -0.726559 13 6 0 1.194063 -1.364530 0.078405 14 6 0 0.792285 -0.778951 1.416781 15 6 0 0.792187 0.779233 1.416596 16 1 0 1.088537 2.444692 -0.012559 17 1 0 2.649300 1.244265 -1.501973 18 1 0 2.649310 -1.244498 -1.501765 19 1 0 1.088611 -2.444696 -0.012100 20 1 0 -0.181053 -1.183461 1.715429 21 1 0 1.507380 1.142179 2.167810 22 1 0 1.507522 -1.141607 2.168098 23 1 0 -0.181234 1.183678 1.715096 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100233 1.0127718 0.9487183 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.542563129575 -0.000083979426 0.791594351142 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -4.542563129575 -0.000083979426 0.791594351142 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -4.542563129575 -0.000083979426 0.791594351142 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.542563129575 -0.000083979426 0.791594351142 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 -3.431620834372 -2.169329030718 -0.351335771539 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O2 Shell 6 SP 3 bf 17 - 20 -3.431620834372 -2.169329030718 -0.351335771539 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O2 Shell 7 SP 1 bf 21 - 24 -3.431620834372 -2.169329030718 -0.351335771539 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 -3.431620834372 -2.169329030718 -0.351335771539 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.433322113031 -1.312675523430 -1.835001344073 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.433322113031 -1.312675523430 -1.835001344073 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.433322113031 -1.312675523430 -1.835001344073 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.433322113031 -1.312675523430 -1.835001344073 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.433440414915 1.312581897868 -1.835067574153 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.433440414915 1.312581897868 -1.835067574153 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.433440414915 1.312581897868 -1.835067574153 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.433440414915 1.312581897868 -1.835067574153 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -6.590079637915 -0.000112181882 0.455632889518 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -6.590079637915 -0.000112181882 0.455632889518 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -4.155571459645 -0.000283578708 2.831393136996 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -4.155571459645 -0.000283578708 2.831393136996 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -0.956247882372 -2.541129100093 -3.386611471451 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -0.956247882372 -2.541129100093 -3.386611471451 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -0.956896535630 2.540877141543 -3.387017859903 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -0.956896535630 2.540877141543 -3.387017859903 0.1612777588D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -3.431640623268 2.169162398584 -0.351040634268 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 -3.431640623268 2.169162398584 -0.351040634268 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 -3.431640623268 2.169162398584 -0.351040634268 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -3.431640623268 2.169162398584 -0.351040634268 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 2.256190954214 2.578584977990 0.147544597967 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 2.256190954214 2.578584977990 0.147544597967 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 2.256190954214 2.578584977990 0.147544597967 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 2.256190954214 2.578584977990 0.147544597967 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 3.986654311072 1.330041269886 -1.373205941212 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 3.986654311072 1.330041269886 -1.373205941212 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 3.986654311072 1.330041269886 -1.373205941212 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 3.986654311072 1.330041269886 -1.373205941212 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 3.986650651495 -1.330237107706 -1.372996767612 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 3.986650651495 -1.330237107706 -1.372996767612 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 3.986650651495 -1.330237107706 -1.372996767612 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 3.986650651495 -1.330237107706 -1.372996767612 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 2.256451791175 -2.578587589760 0.148163190795 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 2.256451791175 -2.578587589760 0.148163190795 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 2.256451791175 -2.578587589760 0.148163190795 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 2.256451791175 -2.578587589760 0.148163190795 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 1.497202021098 -1.472003792478 2.677328010088 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 46 SP 3 bf 145 - 148 1.497202021098 -1.472003792478 2.677328010088 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 47 SP 1 bf 149 - 152 1.497202021098 -1.472003792478 2.677328010088 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 1.497202021098 -1.472003792478 2.677328010088 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 1.497015806035 1.472536366264 2.676978995908 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 1.497015806035 1.472536366264 2.676978995908 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 1.497015806035 1.472536366264 2.676978995908 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 1.497015806035 1.472536366264 2.676978995908 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 2.057036623790 4.619798083229 -0.023733457623 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 2.057036623790 4.619798083229 -0.023733457623 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 5.006450831790 2.351320395002 -2.838317180611 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 5.006450831790 2.351320395002 -2.838317180611 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 5.006469485959 -2.351760516285 -2.837925253515 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 5.006469485959 -2.351760516285 -2.837925253515 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 2.057176666232 -4.619806153695 -0.022865281594 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 2.057176666232 -4.619806153695 -0.022865281594 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -0.342140560938 -2.236417521555 3.241690977601 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -0.342140560938 -2.236417521555 3.241690977601 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 2.848535000103 2.158404687943 4.096566561544 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 2.848535000103 2.158404687943 4.096566561544 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 2.848802797580 -2.157324259557 4.097110690313 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 2.848802797580 -2.157324259557 4.097110690313 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -0.342482933239 2.236826945863 3.241062382086 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -0.342482933239 2.236826945863 3.241062382086 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5363824202 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\exo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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(RB3LYP) = -500.488668984 A.U. after 1 cycles NFock= 1 Conv=0.41D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.38D-13 1.19D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 6.09D-16 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 402 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 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) (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) (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) (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) (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) (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) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17683 -19.17683 -10.29229 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18642 -10.18038 -10.18020 -10.16937 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82909 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51155 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44103 -0.40558 -0.39791 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37330 -0.35525 -0.34883 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12245 0.12315 0.13517 0.14424 0.14525 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17764 0.19270 0.19778 Alpha virt. eigenvalues -- 0.20300 0.22892 0.23611 0.24273 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32661 0.37013 0.43215 Alpha virt. eigenvalues -- 0.47398 0.47796 0.49141 0.50831 0.52316 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61822 0.63630 0.66308 Alpha virt. eigenvalues -- 0.67864 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77537 0.79573 0.79876 0.81074 0.82847 Alpha virt. eigenvalues -- 0.84215 0.85443 0.86450 0.88060 0.88444 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91389 0.93716 Alpha virt. eigenvalues -- 0.94031 0.95125 1.00793 1.01438 1.02292 Alpha virt. eigenvalues -- 1.02727 1.09209 1.09921 1.11412 1.14918 Alpha virt. eigenvalues -- 1.15191 1.18950 1.20407 1.25127 1.26437 Alpha virt. eigenvalues -- 1.36725 1.37050 1.39832 1.42695 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47573 1.49205 1.52643 1.58533 Alpha virt. eigenvalues -- 1.64000 1.66110 1.72045 1.72341 1.75843 Alpha virt. eigenvalues -- 1.77089 1.79419 1.85998 1.87779 1.88534 Alpha virt. eigenvalues -- 1.90843 1.93563 1.95825 1.97652 1.97839 Alpha virt. eigenvalues -- 1.98100 2.00051 2.01935 2.04165 2.08890 Alpha virt. eigenvalues -- 2.12023 2.14084 2.16011 2.23018 2.25488 Alpha virt. eigenvalues -- 2.26202 2.27998 2.29191 2.30963 2.31857 Alpha virt. eigenvalues -- 2.37113 2.40150 2.43434 2.44807 2.45145 Alpha virt. eigenvalues -- 2.48406 2.52219 2.54536 2.59889 2.62740 Alpha virt. eigenvalues -- 2.64517 2.67568 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76586 2.80392 2.86685 2.87997 2.94456 Alpha virt. eigenvalues -- 3.10574 3.13117 4.00617 4.10577 4.12766 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36208 4.37018 4.44860 Alpha virt. eigenvalues -- 4.48935 4.64964 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17683 -19.17683 -10.29229 -10.23860 -10.23802 1 1 C 1S 0.00000 0.00002 0.99303 0.00001 0.00000 2 2S 0.00000 0.00035 0.04864 -0.00058 0.00000 3 2PX 0.00000 0.00016 0.00077 0.00008 0.00000 4 2PY 0.00042 0.00000 0.00000 0.00000 0.00008 5 2PZ 0.00000 -0.00021 -0.00067 -0.00010 0.00000 6 3S -0.00003 -0.00286 -0.01350 0.00274 0.00000 7 3PX 0.00000 -0.00043 -0.00060 0.00136 0.00000 8 3PY -0.00114 0.00001 0.00000 0.00000 0.00025 9 3PZ 0.00001 0.00058 -0.00001 -0.00099 0.00000 10 4XX 0.00000 0.00008 -0.00875 0.00007 0.00000 11 4YY 0.00000 0.00039 -0.00875 0.00003 0.00000 12 4ZZ 0.00000 0.00010 -0.00878 0.00002 0.00000 13 4XY 0.00013 0.00000 0.00000 0.00000 -0.00002 14 4XZ 0.00000 -0.00009 -0.00006 -0.00025 0.00000 15 4YZ -0.00017 0.00000 0.00000 0.00000 0.00003 16 2 O 1S -0.69575 0.70809 -0.00007 -0.00003 -0.00014 17 2S -0.01799 0.01840 0.00001 0.00009 -0.00035 18 2PX -0.00018 0.00019 0.00009 -0.00008 -0.00006 19 2PY -0.00063 0.00061 0.00000 0.00004 -0.00003 20 2PZ 0.00008 -0.00006 -0.00006 0.00006 0.00002 21 3S -0.00939 0.00928 0.00114 0.00000 0.00351 22 3PX -0.00033 0.00018 -0.00053 0.00028 0.00045 23 3PY -0.00020 0.00034 -0.00039 -0.00072 0.00031 24 3PZ 0.00011 -0.00011 0.00039 -0.00014 0.00008 25 4XX 0.00578 -0.00585 -0.00010 -0.00015 -0.00038 26 4YY 0.00579 -0.00595 -0.00050 -0.00004 -0.00038 27 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0.00000 0.00000 179 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00004 0.00000 0.00000 181 2S 0.00001 -0.00001 0.00010 0.00000 0.00006 182 20 H 1S 0.00195 0.00104 0.00021 0.00000 -0.00011 183 2S 0.00042 0.00029 0.00003 0.00009 -0.00166 184 21 H 1S 0.00003 0.00000 0.00003 -0.00166 0.02734 185 2S 0.00017 -0.00003 0.00015 -0.00064 0.00994 186 22 H 1S 0.00086 0.00338 0.00098 0.00000 -0.00013 187 2S 0.00021 0.00078 0.00021 0.00013 -0.00208 188 23 H 1S 0.00005 0.00000 0.00000 -0.00170 0.02784 189 2S 0.00028 -0.00001 0.00002 -0.00043 0.00951 161 162 163 164 165 161 2PX 0.41187 162 2PY 0.00000 0.38124 163 2PZ 0.00000 0.00000 0.38896 164 3S 0.00000 0.00000 0.00000 0.30213 165 3PX 0.10595 0.00000 0.00000 0.00000 0.08586 166 3PY 0.00000 0.09886 0.00000 0.00000 0.00000 167 3PZ 0.00000 0.00000 0.10248 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 -0.00022 0.00000 169 4YY 0.00000 0.00000 0.00000 -0.00323 0.00000 170 4ZZ 0.00000 0.00000 0.00000 -0.00010 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S -0.00001 -0.00028 -0.00025 -0.00400 -0.00014 175 2S -0.00020 -0.00446 -0.00431 -0.01623 -0.00051 176 17 H 1S 0.00000 0.00000 0.00000 0.00008 0.00002 177 2S 0.00009 0.00001 0.00033 0.00142 0.00048 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 -0.00001 -0.00005 180 19 H 1S 0.00000 0.00000 0.00000 0.00007 0.00000 181 2S 0.00000 0.00029 0.00004 0.00130 0.00003 182 20 H 1S -0.00012 -0.00032 0.00000 -0.00122 -0.00112 183 2S -0.00196 -0.00464 -0.00003 -0.00090 -0.00407 184 21 H 1S 0.04266 0.00967 0.04456 0.03402 0.02646 185 2S 0.02850 0.00581 0.02893 0.01331 0.02782 186 22 H 1S -0.00008 -0.00033 -0.00008 -0.00222 -0.00056 187 2S -0.00121 -0.00487 -0.00081 -0.00794 -0.00243 188 23 H 1S 0.07934 0.01254 0.00672 0.03034 0.05115 189 2S 0.05033 0.00744 0.00403 -0.00478 0.04891 166 167 168 169 170 166 3PY 0.08588 167 3PZ 0.00000 0.09074 168 4XX 0.00000 0.00000 0.00114 169 4YY 0.00000 0.00000 -0.00011 0.00121 170 4ZZ 0.00000 0.00000 -0.00006 -0.00011 0.00105 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S -0.00097 -0.00282 0.00000 0.00004 -0.00001 175 2S -0.00527 -0.00972 -0.00003 0.00065 -0.00038 176 17 H 1S 0.00001 0.00020 0.00000 0.00000 0.00000 177 2S 0.00015 0.00283 -0.00001 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S -0.00001 -0.00008 0.00000 0.00000 0.00000 180 19 H 1S 0.00023 0.00000 0.00000 0.00000 0.00000 181 2S 0.00301 0.00018 0.00000 0.00000 0.00000 182 20 H 1S -0.00278 -0.00020 0.00000 0.00002 0.00000 183 2S -0.00870 -0.00031 -0.00005 -0.00016 0.00020 184 21 H 1S 0.00710 0.02917 0.00062 -0.00087 0.00098 185 2S 0.00656 0.02844 0.00050 -0.00155 0.00172 186 22 H 1S -0.00202 -0.00076 0.00000 0.00003 0.00000 187 2S -0.00760 -0.00160 0.00013 -0.00003 0.00003 188 23 H 1S 0.00786 0.00548 0.00438 -0.00079 -0.00093 189 2S 0.00646 0.00407 0.00431 -0.00101 -0.00230 171 172 173 174 175 171 4XY 0.00096 172 4XZ 0.00000 0.00130 173 4YZ 0.00000 0.00000 0.00091 174 16 H 1S 0.00000 0.00000 0.00004 0.21714 175 2S 0.00001 -0.00001 0.00010 0.11577 0.16496 176 17 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00105 177 2S 0.00000 -0.00001 0.00000 -0.00104 -0.00589 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 -0.00014 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 182 20 H 1S 0.00005 0.00000 0.00000 0.00000 0.00000 183 2S 0.00028 -0.00001 0.00002 0.00000 -0.00015 184 21 H 1S 0.00087 0.00338 0.00098 0.00000 -0.00015 185 2S 0.00021 0.00078 0.00021 -0.00017 -0.00034 186 22 H 1S 0.00003 0.00000 0.00003 0.00000 0.00000 187 2S 0.00017 -0.00003 0.00015 0.00000 -0.00011 188 23 H 1S 0.00195 0.00104 0.00021 -0.00001 -0.00027 189 2S 0.00042 0.00029 0.00003 -0.00039 -0.00001 176 177 178 179 180 176 17 H 1S 0.21693 177 2S 0.11783 0.17163 178 18 H 1S -0.00001 -0.00093 0.21693 179 2S -0.00093 -0.00553 0.11782 0.17163 180 19 H 1S 0.00000 0.00000 -0.00001 -0.00104 0.21713 181 2S 0.00000 -0.00014 -0.00105 -0.00589 0.11577 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 183 2S 0.00000 0.00002 0.00000 -0.00019 -0.00039 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 -0.00005 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 -0.00005 -0.00017 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00019 0.00000 0.00002 0.00000 181 182 183 184 185 181 2S 0.16495 182 20 H 1S -0.00027 0.21593 183 2S -0.00001 0.11187 0.16629 184 21 H 1S 0.00000 0.00000 0.00041 0.21529 185 2S -0.00011 0.00038 0.00361 0.11393 0.15893 186 22 H 1S -0.00015 -0.00052 -0.00841 -0.00005 -0.00202 187 2S -0.00034 -0.00818 -0.02546 -0.00202 -0.00835 188 23 H 1S 0.00000 -0.00003 -0.00165 -0.00052 -0.00817 189 2S -0.00015 -0.00165 -0.00908 -0.00841 -0.02545 186 187 188 189 186 22 H 1S 0.21529 187 2S 0.11394 0.15894 188 23 H 1S 0.00000 0.00038 0.21593 189 2S 0.00041 0.00361 0.11187 0.16629 Gross orbital populations: 1 1 1 C 1S 1.99193 2 2S 0.70992 3 2PX 0.73009 4 2PY 0.53059 5 2PZ 0.72485 6 3S 0.45533 7 3PX 0.24774 8 3PY 0.09850 9 3PZ 0.23692 10 4XX 0.01406 11 4YY 0.00335 12 4ZZ 0.01373 13 4XY 0.01767 14 4XZ 0.00681 15 4YZ 0.01938 16 2 O 1S 1.99234 17 2S 0.89932 18 2PX 0.93698 19 2PY 0.96358 20 2PZ 1.01231 21 3S 1.00625 22 3PX 0.52124 23 3PY 0.55962 24 3PZ 0.56875 25 4XX 0.00128 26 4YY -0.00122 27 4ZZ -0.00484 28 4XY 0.00765 29 4XZ 0.00371 30 4YZ 0.00696 31 3 C 1S 1.99219 32 2S 0.70394 33 2PX 0.59316 34 2PY 0.75709 35 2PZ 0.65430 36 3S 0.49497 37 3PX 0.25380 38 3PY 0.17397 39 3PZ 0.26768 40 4XX -0.00742 41 4YY 0.00527 42 4ZZ -0.00004 43 4XY 0.01112 44 4XZ 0.01091 45 4YZ 0.01425 46 4 C 1S 1.99219 47 2S 0.70393 48 2PX 0.59315 49 2PY 0.75709 50 2PZ 0.65431 51 3S 0.49501 52 3PX 0.25386 53 3PY 0.17401 54 3PZ 0.26763 55 4XX -0.00743 56 4YY 0.00527 57 4ZZ -0.00002 58 4XY 0.01112 59 4XZ 0.01091 60 4YZ 0.01425 61 5 H 1S 0.54013 62 2S 0.30931 63 6 H 1S 0.54161 64 2S 0.31786 65 7 H 1S 0.52971 66 2S 0.30212 67 8 H 1S 0.52970 68 2S 0.30213 69 9 O 1S 1.99234 70 2S 0.89932 71 2PX 0.93702 72 2PY 0.96357 73 2PZ 1.01230 74 3S 1.00625 75 3PX 0.52127 76 3PY 0.55959 77 3PZ 0.56874 78 4XX 0.00128 79 4YY -0.00122 80 4ZZ -0.00484 81 4XY 0.00765 82 4XZ 0.00371 83 4YZ 0.00696 84 10 C 1S 1.99262 85 2S 0.70383 86 2PX 0.61236 87 2PY 0.72535 88 2PZ 0.68243 89 3S 0.59620 90 3PX 0.32765 91 3PY 0.24312 92 3PZ 0.25796 93 4XX -0.01515 94 4YY 0.01156 95 4ZZ -0.00535 96 4XY 0.00395 97 4XZ 0.00662 98 4YZ 0.00631 99 11 C 1S 1.99191 100 2S 0.70501 101 2PX 0.64896 102 2PY 0.74795 103 2PZ 0.68315 104 3S 0.50002 105 3PX 0.32196 106 3PY 0.20203 107 3PZ 0.30111 108 4XX -0.01176 109 4YY 0.00154 110 4ZZ -0.00528 111 4XY 0.00869 112 4XZ 0.00540 113 4YZ 0.00997 114 12 C 1S 1.99191 115 2S 0.70501 116 2PX 0.64895 117 2PY 0.74795 118 2PZ 0.68315 119 3S 0.50002 120 3PX 0.32196 121 3PY 0.20203 122 3PZ 0.30110 123 4XX -0.01176 124 4YY 0.00155 125 4ZZ -0.00528 126 4XY 0.00869 127 4XZ 0.00540 128 4YZ 0.00997 129 13 C 1S 1.99262 130 2S 0.70383 131 2PX 0.61237 132 2PY 0.72535 133 2PZ 0.68244 134 3S 0.59618 135 3PX 0.32768 136 3PY 0.24310 137 3PZ 0.25796 138 4XX -0.01515 139 4YY 0.01157 140 4ZZ -0.00535 141 4XY 0.00395 142 4XZ 0.00662 143 4YZ 0.00631 144 14 C 1S 1.99220 145 2S 0.68132 146 2PX 0.72498 147 2PY 0.68460 148 2PZ 0.69615 149 3S 0.58935 150 3PX 0.33283 151 3PY 0.27009 152 3PZ 0.28729 153 4XX 0.00504 154 4YY -0.00217 155 4ZZ -0.00062 156 4XY 0.00716 157 4XZ 0.00969 158 4YZ 0.00762 159 15 C 1S 1.99220 160 2S 0.68132 161 2PX 0.72499 162 2PY 0.68460 163 2PZ 0.69614 164 3S 0.58935 165 3PX 0.33284 166 3PY 0.27010 167 3PZ 0.28727 168 4XX 0.00505 169 4YY -0.00217 170 4ZZ -0.00062 171 4XY 0.00716 172 4XZ 0.00968 173 4YZ 0.00762 174 16 H 1S 0.53359 175 2S 0.34361 176 17 H 1S 0.53307 177 2S 0.35110 178 18 H 1S 0.53307 179 2S 0.35110 180 19 H 1S 0.53358 181 2S 0.34361 182 20 H 1S 0.53200 183 2S 0.32147 184 21 H 1S 0.52953 185 2S 0.32409 186 22 H 1S 0.52953 187 2S 0.32409 188 23 H 1S 0.53199 189 2S 0.32147 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669093 0.255650 -0.058170 -0.058175 0.366246 0.360602 2 O 0.255650 8.190568 0.230665 -0.039188 -0.035455 -0.050965 3 C -0.058170 0.230665 4.923666 0.490221 0.003983 0.004887 4 C -0.058175 -0.039188 0.490221 4.923747 0.003982 0.004889 5 H 0.366246 -0.035455 0.003983 0.003982 0.618219 -0.072747 6 H 0.360602 -0.050965 0.004887 0.004889 -0.072747 0.665623 7 H 0.005649 -0.036730 0.381036 -0.042174 0.000081 -0.000394 8 H 0.005649 0.002500 -0.042177 0.381038 0.000081 -0.000394 9 O 0.255657 -0.042490 -0.039175 0.230642 -0.035456 -0.050971 10 C 0.000260 -0.000388 -0.006324 0.109669 -0.000074 0.000716 11 C -0.000127 0.000474 -0.022842 -0.016899 0.000006 -0.000062 12 C -0.000127 0.000580 -0.016882 -0.022829 0.000006 -0.000062 13 C 0.000260 -0.010796 0.109641 -0.006328 -0.000074 0.000716 14 C -0.000452 -0.004489 -0.004117 -0.014417 0.000066 0.000520 15 C -0.000452 0.000321 -0.014426 -0.004127 0.000066 0.000521 16 H -0.000038 -0.000011 0.001100 -0.008904 0.000000 0.000009 17 H 0.000000 0.000001 -0.000074 0.000631 0.000000 0.000000 18 H 0.000000 -0.000014 0.000631 -0.000074 0.000000 0.000000 19 H -0.000038 0.000524 -0.008903 0.001099 0.000000 0.000009 20 H -0.000291 0.013068 -0.010501 0.000554 0.000259 -0.001803 21 H -0.000014 -0.000028 0.000341 0.002065 -0.000002 0.000089 22 H -0.000014 0.000029 0.002064 0.000341 -0.000002 0.000089 23 H -0.000293 0.000124 0.000554 -0.010506 0.000259 -0.001805 7 8 9 10 11 12 1 C 0.005649 0.005649 0.255657 0.000260 -0.000127 -0.000127 2 O -0.036730 0.002500 -0.042490 -0.000388 0.000474 0.000580 3 C 0.381036 -0.042177 -0.039175 -0.006324 -0.022842 -0.016882 4 C -0.042174 0.381038 0.230642 0.109669 -0.016899 -0.022829 5 H 0.000081 0.000081 -0.035456 -0.000074 0.000006 0.000006 6 H -0.000394 -0.000394 -0.050971 0.000716 -0.000062 -0.000062 7 H 0.540675 -0.000192 0.002500 0.001041 0.002107 -0.004216 8 H -0.000192 0.540686 -0.036729 -0.018626 -0.004214 0.002104 9 O 0.002500 -0.036729 8.190567 -0.010796 0.000581 0.000474 10 C 0.001041 -0.018626 -0.010796 4.999272 0.553402 -0.043941 11 C 0.002107 -0.004214 0.000581 0.553402 4.906276 0.509921 12 C -0.004216 0.002104 0.000474 -0.043941 0.509921 4.906207 13 C -0.018621 0.001041 -0.000389 -0.022710 -0.043951 0.553434 14 C 0.000461 0.000286 0.000320 -0.033026 -0.031229 -0.023521 15 C 0.000286 0.000461 -0.004497 0.374467 -0.023517 -0.031233 16 H -0.000034 -0.000380 0.000523 0.361913 -0.042415 0.007379 17 H 0.000020 0.000298 -0.000014 -0.052126 0.367132 -0.051749 18 H 0.000298 0.000020 0.000001 0.006077 -0.051751 0.367130 19 H -0.000380 -0.000033 -0.000011 0.000137 0.007379 -0.042416 20 H 0.000522 -0.000050 0.000124 0.001389 0.001073 0.003493 21 H 0.000003 -0.000059 0.000029 -0.039433 -0.005864 0.001688 22 H -0.000059 0.000003 -0.000028 0.002385 0.001688 -0.005864 23 H -0.000050 0.000522 0.013079 -0.033816 0.003493 0.001073 13 14 15 16 17 18 1 C 0.000260 -0.000452 -0.000452 -0.000038 0.000000 0.000000 2 O -0.010796 -0.004489 0.000321 -0.000011 0.000001 -0.000014 3 C 0.109641 -0.004117 -0.014426 0.001100 -0.000074 0.000631 4 C -0.006328 -0.014417 -0.004127 -0.008904 0.000631 -0.000074 5 H -0.000074 0.000066 0.000066 0.000000 0.000000 0.000000 6 H 0.000716 0.000520 0.000521 0.000009 0.000000 0.000000 7 H -0.018621 0.000461 0.000286 -0.000034 0.000020 0.000298 8 H 0.001041 0.000286 0.000461 -0.000380 0.000298 0.000020 9 O -0.000389 0.000320 -0.004497 0.000523 -0.000014 0.000001 10 C -0.022710 -0.033026 0.374467 0.361913 -0.052126 0.006077 11 C -0.043951 -0.031229 -0.023517 -0.042415 0.367132 -0.051751 12 C 0.553434 -0.023521 -0.031233 0.007379 -0.051749 0.367130 13 C 4.999263 0.374481 -0.033021 0.000137 0.006077 -0.052126 14 C 0.374481 5.060580 0.333677 0.005215 -0.000156 0.005698 15 C -0.033021 0.333677 5.060627 -0.051200 0.005698 -0.000156 16 H 0.000137 0.005215 -0.051200 0.613631 -0.007994 -0.000145 17 H 0.006077 -0.000156 0.005698 -0.007994 0.624216 -0.007408 18 H -0.052126 0.005698 -0.000156 -0.000145 -0.007408 0.624215 19 H 0.361915 -0.051198 0.005215 -0.000004 -0.000145 -0.007994 20 H -0.033813 0.352749 -0.027677 -0.000156 0.000017 -0.000199 21 H 0.002384 -0.034059 0.375815 -0.000657 -0.000050 -0.000001 22 H -0.039436 0.375820 -0.034064 -0.000112 -0.000001 -0.000050 23 H 0.001389 -0.027678 0.352743 -0.000666 -0.000199 0.000017 19 20 21 22 23 1 C -0.000038 -0.000291 -0.000014 -0.000014 -0.000293 2 O 0.000524 0.013068 -0.000028 0.000029 0.000124 3 C -0.008903 -0.010501 0.000341 0.002064 0.000554 4 C 0.001099 0.000554 0.002065 0.000341 -0.010506 5 H 0.000000 0.000259 -0.000002 -0.000002 0.000259 6 H 0.000009 -0.001803 0.000089 0.000089 -0.001805 7 H -0.000380 0.000522 0.000003 -0.000059 -0.000050 8 H -0.000033 -0.000050 -0.000059 0.000003 0.000522 9 O -0.000011 0.000124 0.000029 -0.000028 0.013079 10 C 0.000137 0.001389 -0.039433 0.002385 -0.033816 11 C 0.007379 0.001073 -0.005864 0.001688 0.003493 12 C -0.042416 0.003493 0.001688 -0.005864 0.001073 13 C 0.361915 -0.033813 0.002384 -0.039436 0.001389 14 C -0.051198 0.352749 -0.034059 0.375820 -0.027678 15 C 0.005215 -0.027677 0.375815 -0.034064 0.352743 16 H -0.000004 -0.000156 -0.000657 -0.000112 -0.000666 17 H -0.000145 0.000017 -0.000050 -0.000001 -0.000199 18 H -0.007994 -0.000199 -0.000001 -0.000050 0.000017 19 H 0.613626 -0.000667 -0.000112 -0.000655 -0.000156 20 H -0.000667 0.605963 0.004405 -0.042574 -0.012414 21 H -0.000112 0.004405 0.602090 -0.012446 -0.042566 22 H -0.000655 -0.042574 -0.012446 0.602099 0.004405 23 H -0.000156 -0.012414 -0.042566 0.004405 0.605946 Mulliken charges: 1 1 C 0.199123 2 O -0.473948 3 C 0.074800 4 C 0.074743 5 H 0.150557 6 H 0.140533 7 H 0.168170 8 H 0.168167 9 O -0.473943 10 C -0.149467 11 C -0.110661 12 C -0.110651 13 C -0.149474 14 C -0.285531 15 C -0.285526 16 H 0.122808 17 H 0.115826 18 H 0.115831 19 H 0.122809 20 H 0.146531 21 H 0.146381 22 H 0.146381 23 H 0.146543 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.490213 2 O -0.473948 3 C 0.242970 4 C 0.242910 9 O -0.473943 10 C -0.026659 11 C 0.005165 12 C 0.005180 13 C -0.026665 14 C 0.007381 15 C 0.007397 APT charges: 1 1 C 0.788331 2 O -0.678549 3 C 0.345805 4 C 0.345644 5 H -0.078260 6 H -0.070684 7 H 0.008194 8 H 0.008186 9 O -0.678456 10 C 0.123589 11 C -0.099269 12 C -0.099108 13 C 0.123438 14 C 0.068968 15 C 0.068935 16 H -0.027090 17 H 0.001917 18 H 0.001911 19 H -0.027081 20 H -0.021318 21 H -0.041897 22 H -0.041909 23 H -0.021298 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.639387 2 O -0.678549 3 C 0.353999 4 C 0.353830 9 O -0.678456 10 C 0.096500 11 C -0.097352 12 C -0.097197 13 C 0.096357 14 C 0.005741 15 C 0.005740 Electronic spatial extent (au): = 1462.8425 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2904 Y= -0.0001 Z= -0.2500 Tot= 0.3832 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0643 YY= -66.2571 ZZ= -61.0977 XY= -0.0004 XZ= -2.5939 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5913 YY= -1.7841 ZZ= 3.3753 XY= -0.0004 XZ= -2.5939 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3259 YYY= -0.0008 ZZZ= -4.5921 XYY= 4.5854 XXY= -0.0004 XXZ= 2.3265 XZZ= -4.2919 YZZ= 0.0001 YYZ= -4.6302 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.2909 YYYY= -454.0195 ZZZZ= -400.8239 XXXY= -0.0010 XXXZ= -25.2572 YYYX= -0.0016 YYYZ= 0.0011 ZZZX= 1.4258 ZZZY= -0.0007 XXYY= -270.2974 XXZZ= -230.4547 YYZZ= -137.0178 XXYZ= 0.0003 YYXZ= -2.4761 ZZXY= -0.0004 N-N= 6.505363824202D+02 E-N=-2.466041115550D+03 KE= 4.958566774676D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026208 2 O -19.176831 29.026296 3 O -10.292292 15.888379 4 O -10.238601 15.880971 5 O -10.238019 15.892084 6 O -10.186439 15.889929 7 O -10.186417 15.884585 8 O -10.180375 15.882765 9 O -10.180199 15.889177 10 O -10.169367 15.876088 11 O -10.168865 15.885789 12 O -1.107165 2.296498 13 O -1.013189 2.785726 14 O -0.829087 1.400525 15 O -0.765906 1.721659 16 O -0.733699 1.473761 17 O -0.728681 1.513931 18 O -0.643756 1.895241 19 O -0.614527 1.756424 20 O -0.603992 1.457278 21 O -0.584680 1.408518 22 O -0.532375 1.336039 23 O -0.511549 1.178784 24 O -0.494178 0.996079 25 O -0.470200 1.352481 26 O -0.446706 1.573954 27 O -0.443554 1.143690 28 O -0.441026 1.573146 29 O -0.405582 1.357449 30 O -0.397908 1.212955 31 O -0.389638 1.718925 32 O -0.384150 1.292468 33 O -0.373299 1.575781 34 O -0.355254 2.365606 35 O -0.348829 1.413724 36 O -0.328577 1.797187 37 O -0.319430 1.470239 38 O -0.317084 1.391306 39 O -0.286261 1.368430 40 O -0.198009 1.279519 41 O -0.185599 1.798744 42 V -0.006987 1.479519 43 V 0.010189 1.673714 44 V 0.083791 0.940172 45 V 0.112328 0.984656 46 V 0.119134 1.770305 47 V 0.122449 1.842607 48 V 0.123148 0.999954 49 V 0.135169 1.073457 50 V 0.144237 1.535562 51 V 0.145253 1.041205 52 V 0.163944 1.653289 53 V 0.171438 1.388282 54 V 0.177645 1.367905 55 V 0.192703 1.271008 56 V 0.197776 2.353607 57 V 0.202997 1.219633 58 V 0.228923 1.313840 59 V 0.236111 1.143627 60 V 0.242728 1.412998 61 V 0.249110 1.439850 62 V 0.304387 1.683475 63 V 0.313620 1.479582 64 V 0.326612 1.752580 65 V 0.370126 2.525434 66 V 0.432150 1.929567 67 V 0.473981 1.814299 68 V 0.477961 1.842652 69 V 0.491407 1.616138 70 V 0.508312 2.036529 71 V 0.523165 2.095436 72 V 0.546535 2.522337 73 V 0.547870 1.755741 74 V 0.548666 2.107884 75 V 0.568910 2.371701 76 V 0.579338 2.171982 77 V 0.607430 2.323719 78 V 0.613349 1.950982 79 V 0.618222 1.942466 80 V 0.636303 2.358918 81 V 0.663084 2.521667 82 V 0.678635 2.532057 83 V 0.712829 2.399488 84 V 0.722927 2.418499 85 V 0.740939 2.512556 86 V 0.751899 2.579511 87 V 0.775368 2.175094 88 V 0.795733 2.393639 89 V 0.798765 2.614802 90 V 0.810738 2.532640 91 V 0.828467 2.500845 92 V 0.842152 2.285992 93 V 0.854430 2.766042 94 V 0.864504 2.706392 95 V 0.880600 2.596936 96 V 0.884437 2.489416 97 V 0.885195 2.711170 98 V 0.887089 2.868157 99 V 0.898062 2.577221 100 V 0.913888 2.700505 101 V 0.937158 2.656047 102 V 0.940309 2.589451 103 V 0.951246 2.714917 104 V 1.007929 2.256272 105 V 1.014381 2.336909 106 V 1.022922 2.836129 107 V 1.027270 2.464331 108 V 1.092089 3.076179 109 V 1.099209 2.654011 110 V 1.114123 2.823942 111 V 1.149185 2.615995 112 V 1.151910 2.999703 113 V 1.189500 2.470921 114 V 1.204065 2.548261 115 V 1.251269 2.394791 116 V 1.264366 2.522651 117 V 1.367252 2.620139 118 V 1.370502 2.851710 119 V 1.398323 2.557517 120 V 1.426945 2.654803 121 V 1.432161 2.569740 122 V 1.438598 2.644072 123 V 1.475728 2.604524 124 V 1.492046 2.727354 125 V 1.526433 2.731816 126 V 1.585330 2.729116 127 V 1.639998 2.848083 128 V 1.661096 2.867882 129 V 1.720453 2.846881 130 V 1.723413 2.956951 131 V 1.758425 2.889992 132 V 1.770890 3.084058 133 V 1.794190 3.089663 134 V 1.859982 3.080296 135 V 1.877793 3.223001 136 V 1.885345 3.369068 137 V 1.908426 3.244069 138 V 1.935632 3.247713 139 V 1.958245 3.419283 140 V 1.976524 3.549725 141 V 1.978386 3.700030 142 V 1.980995 3.551113 143 V 2.000515 3.502199 144 V 2.019351 3.666715 145 V 2.041647 3.521143 146 V 2.088903 3.490894 147 V 2.120230 3.689804 148 V 2.140838 3.518200 149 V 2.160106 3.640183 150 V 2.230175 3.506117 151 V 2.254876 3.549697 152 V 2.262020 3.557636 153 V 2.279976 3.600231 154 V 2.291909 3.680740 155 V 2.309631 3.816996 156 V 2.318566 3.601981 157 V 2.371131 3.779126 158 V 2.401496 3.844931 159 V 2.434338 3.874951 160 V 2.448074 3.771363 161 V 2.451453 3.854265 162 V 2.484061 3.927461 163 V 2.522191 3.909025 164 V 2.545364 4.007550 165 V 2.598894 4.362488 166 V 2.627403 4.427848 167 V 2.645174 4.262183 168 V 2.675681 4.223249 169 V 2.692956 4.304436 170 V 2.694422 4.369058 171 V 2.736159 4.291611 172 V 2.765864 4.302917 173 V 2.803921 4.577779 174 V 2.866854 4.485851 175 V 2.879972 4.651959 176 V 2.944558 4.768115 177 V 3.105737 4.916492 178 V 3.131171 4.838669 179 V 4.006174 10.862322 180 V 4.105774 10.794501 181 V 4.127663 10.147718 182 V 4.252022 10.394389 183 V 4.268088 10.250461 184 V 4.362078 10.479371 185 V 4.370178 10.258855 186 V 4.448604 10.340706 187 V 4.489345 10.367736 188 V 4.649644 10.705314 189 V 4.874517 11.552647 Total kinetic energy from orbitals= 4.958566774676D+02 Exact polarizability: 121.183 0.000 96.577 -6.402 -0.002 86.090 Approx polarizability: 204.011 0.002 180.118 -8.210 -0.007 127.242 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 --- -528.7963 -6.5357 -0.0009 -0.0006 0.0008 1.1298 Low frequencies --- 12.5219 98.5754 123.6507 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5613059 5.1132258 8.9784462 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 -- -528.7962 98.5705 123.6474 Red. masses -- 6.9484 4.2688 2.4740 Frc consts -- 1.1448 0.0244 0.0223 IR Inten -- 0.4120 0.0098 10.1270 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.01 0.00 0.18 0.00 0.18 0.00 0.15 2 8 0.03 0.02 -0.03 -0.03 0.08 0.15 -0.09 0.01 -0.13 3 6 0.28 -0.10 0.20 -0.05 -0.06 0.06 0.00 0.00 -0.02 4 6 0.28 0.10 0.20 0.05 -0.06 -0.06 0.00 0.00 -0.02 5 1 0.04 0.00 -0.01 0.00 0.19 0.00 0.11 0.00 0.63 6 1 0.04 0.00 -0.01 0.00 0.30 0.00 0.67 0.00 0.06 7 1 -0.23 0.15 -0.19 -0.07 -0.18 0.15 0.04 0.00 -0.01 8 1 -0.23 -0.15 -0.19 0.07 -0.18 -0.15 0.04 0.00 -0.01 9 8 0.03 -0.02 -0.03 0.03 0.08 -0.15 -0.09 -0.01 -0.13 10 6 -0.33 -0.08 -0.14 -0.19 -0.06 0.01 -0.01 0.00 0.03 11 6 -0.01 -0.06 -0.03 -0.08 0.09 0.02 -0.02 0.00 0.02 12 6 -0.01 0.06 -0.03 0.08 0.09 -0.02 -0.02 0.00 0.02 13 6 -0.33 0.08 -0.14 0.19 -0.06 -0.01 -0.01 0.00 0.03 14 6 0.00 0.00 0.02 0.07 -0.15 -0.02 0.03 0.00 0.04 15 6 0.00 0.00 0.02 -0.07 -0.15 0.02 0.03 0.00 0.04 16 1 -0.16 -0.06 -0.05 -0.31 -0.06 0.07 -0.02 0.00 0.03 17 1 0.16 0.01 0.14 -0.14 0.17 0.03 -0.03 0.00 0.01 18 1 0.16 -0.01 0.14 0.14 0.17 -0.03 -0.03 0.00 0.01 19 1 -0.16 0.06 -0.05 0.31 -0.06 -0.07 -0.02 0.00 0.03 20 1 0.03 0.01 0.14 0.09 -0.24 -0.08 0.04 -0.01 0.08 21 1 0.11 0.02 -0.10 -0.07 -0.10 -0.02 0.06 -0.01 0.02 22 1 0.11 -0.02 -0.10 0.07 -0.10 0.02 0.06 0.01 0.02 23 1 0.03 -0.01 0.14 -0.09 -0.24 0.08 0.04 0.01 0.08 4 5 6 A A A Frequencies -- 135.1773 173.0990 200.1245 Red. masses -- 4.5176 4.0318 1.8494 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0263 0.4366 0.0461 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.19 0.00 0.16 0.00 0.00 0.00 2 8 -0.08 0.02 -0.18 0.12 0.00 0.09 -0.04 0.01 -0.05 3 6 -0.06 0.07 -0.09 -0.02 0.01 -0.09 -0.01 0.02 0.00 4 6 0.06 0.07 0.09 -0.02 0.00 -0.09 0.01 0.02 0.00 5 1 0.00 0.06 0.00 0.17 0.00 0.27 0.00 0.05 0.00 6 1 0.00 -0.21 0.00 0.30 0.00 0.13 0.00 -0.05 0.00 7 1 0.09 0.09 -0.06 -0.09 -0.01 -0.10 0.00 0.03 -0.01 8 1 -0.09 0.09 0.06 -0.09 0.01 -0.10 0.00 0.03 0.01 9 8 0.08 0.02 0.18 0.12 0.00 0.09 0.04 0.01 0.05 10 6 -0.21 -0.07 -0.16 -0.04 0.00 -0.06 0.00 -0.02 -0.01 11 6 -0.08 -0.02 -0.08 0.05 0.00 0.06 0.02 -0.03 0.02 12 6 0.08 -0.02 0.08 0.05 0.00 0.06 -0.02 -0.03 -0.02 13 6 0.21 -0.07 0.16 -0.04 0.00 -0.05 0.00 -0.02 0.01 14 6 -0.03 0.01 0.05 -0.21 0.00 -0.11 0.16 0.01 0.05 15 6 0.03 0.01 -0.05 -0.21 0.00 -0.11 -0.16 0.01 -0.05 16 1 -0.28 -0.08 -0.22 -0.04 0.00 -0.07 0.03 -0.01 -0.02 17 1 -0.16 -0.05 -0.15 0.15 0.00 0.13 0.06 -0.02 0.06 18 1 0.16 -0.05 0.15 0.15 0.00 0.13 -0.06 -0.02 -0.06 19 1 0.28 -0.08 0.22 -0.04 0.00 -0.07 -0.03 -0.01 0.02 20 1 -0.10 0.05 -0.12 -0.24 -0.02 -0.23 0.31 -0.16 0.31 21 1 0.20 0.04 -0.23 -0.30 -0.01 -0.02 -0.42 0.21 0.10 22 1 -0.20 0.04 0.23 -0.30 0.00 -0.02 0.42 0.21 -0.10 23 1 0.10 0.05 0.13 -0.24 0.02 -0.22 -0.31 -0.16 -0.31 7 8 9 A A A Frequencies -- 244.2703 278.3791 369.6785 Red. masses -- 6.9566 4.5430 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3908 0.2540 0.6333 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.13 0.00 -0.05 0.00 0.00 0.01 2 8 0.31 0.06 0.10 0.17 -0.01 0.01 -0.03 0.01 -0.03 3 6 0.12 0.25 0.00 0.05 0.01 -0.12 0.12 0.00 0.16 4 6 -0.12 0.25 0.00 0.05 -0.01 -0.12 0.12 0.00 0.16 5 1 0.00 -0.35 0.00 0.14 0.00 -0.13 -0.01 0.00 0.07 6 1 0.00 0.08 0.00 0.04 0.00 -0.04 0.05 0.00 0.00 7 1 0.22 0.31 -0.01 0.08 -0.03 -0.07 0.18 0.01 0.17 8 1 -0.22 0.31 0.01 0.08 0.03 -0.07 0.18 -0.01 0.17 9 8 -0.31 0.06 -0.10 0.17 0.01 0.01 -0.03 -0.01 -0.03 10 6 -0.06 -0.10 -0.08 -0.05 0.01 0.10 0.12 0.01 0.04 11 6 -0.02 -0.12 -0.03 -0.25 0.00 -0.08 -0.04 0.00 -0.12 12 6 0.02 -0.12 0.03 -0.25 0.00 -0.08 -0.04 0.00 -0.12 13 6 0.06 -0.10 0.08 -0.05 -0.01 0.10 0.12 -0.01 0.04 14 6 0.04 -0.08 0.05 0.00 0.00 0.11 -0.13 0.00 -0.04 15 6 -0.04 -0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 -0.04 16 1 0.00 -0.09 -0.06 -0.08 0.01 0.12 0.20 0.03 0.08 17 1 -0.02 -0.14 -0.05 -0.46 0.00 -0.23 -0.15 0.02 -0.18 18 1 0.02 -0.14 0.05 -0.46 0.00 -0.23 -0.15 -0.02 -0.18 19 1 0.00 -0.09 0.06 -0.08 -0.01 0.12 0.20 -0.03 0.08 20 1 0.05 -0.10 0.06 0.01 0.00 0.14 -0.19 -0.01 -0.28 21 1 -0.05 0.00 -0.07 0.02 0.01 0.09 -0.32 0.00 0.15 22 1 0.05 0.00 0.07 0.02 -0.01 0.09 -0.32 0.00 0.15 23 1 -0.05 -0.10 -0.06 0.01 0.00 0.14 -0.19 0.01 -0.28 10 11 12 A A A Frequencies -- 507.8124 539.4731 592.9071 Red. masses -- 4.7179 4.0285 3.8949 Frc consts -- 0.7168 0.6908 0.8067 IR Inten -- 6.5653 0.8377 0.0382 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 2 8 0.06 -0.03 0.06 -0.01 -0.01 -0.01 -0.05 0.03 -0.06 3 6 -0.20 0.00 -0.17 0.00 0.00 0.03 0.19 0.00 0.18 4 6 0.20 0.00 0.17 0.00 0.00 -0.03 -0.19 0.00 -0.18 5 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 7 1 -0.13 -0.03 -0.12 0.10 -0.05 0.11 0.24 -0.04 0.23 8 1 0.13 -0.03 0.12 -0.10 -0.05 -0.11 -0.24 -0.04 -0.23 9 8 -0.06 -0.03 -0.06 0.01 -0.01 0.01 0.05 0.03 0.06 10 6 -0.11 -0.05 -0.02 0.02 0.03 -0.14 -0.11 -0.03 0.01 11 6 0.14 -0.04 0.20 0.21 0.14 0.00 0.04 -0.06 0.16 12 6 -0.14 -0.04 -0.20 -0.21 0.14 0.00 -0.04 -0.06 -0.16 13 6 0.11 -0.05 0.02 -0.02 0.03 0.14 0.10 -0.04 -0.01 14 6 0.02 0.11 -0.05 -0.03 -0.15 0.16 0.01 0.06 -0.04 15 6 -0.02 0.11 0.05 0.03 -0.15 -0.16 -0.01 0.06 0.04 16 1 0.03 -0.03 -0.06 -0.01 0.05 0.10 0.05 -0.02 -0.02 17 1 0.31 0.03 0.37 0.45 0.05 0.11 0.18 0.04 0.33 18 1 -0.31 0.03 -0.37 -0.45 0.05 -0.11 -0.18 0.04 -0.33 19 1 -0.03 -0.03 0.06 0.01 0.05 -0.10 -0.05 -0.02 0.02 20 1 -0.02 0.10 -0.17 -0.08 -0.09 0.12 -0.05 0.08 -0.25 21 1 0.10 0.10 -0.06 0.09 -0.09 -0.25 0.17 0.03 -0.11 22 1 -0.10 0.10 0.06 -0.09 -0.09 0.25 -0.17 0.03 0.11 23 1 0.02 0.10 0.17 0.08 -0.09 -0.12 0.05 0.08 0.25 13 14 15 A A A Frequencies -- 595.6418 707.4036 745.7479 Red. masses -- 5.4318 1.2350 5.6436 Frc consts -- 1.1354 0.3641 1.8492 IR Inten -- 0.8949 31.5895 1.8722 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.02 0.00 -0.01 -0.13 0.00 0.13 2 8 0.01 0.00 -0.01 0.01 -0.04 0.00 0.00 0.36 0.00 3 6 0.05 0.02 0.07 -0.01 0.02 0.03 0.09 0.02 -0.09 4 6 0.05 -0.02 0.07 -0.01 -0.02 0.03 0.09 -0.02 -0.09 5 1 0.01 0.00 -0.01 0.02 0.00 -0.01 -0.15 0.00 0.10 6 1 0.02 0.00 -0.01 0.03 0.00 -0.02 -0.26 0.00 0.18 7 1 0.20 0.00 0.14 0.26 -0.06 0.19 -0.14 -0.22 0.04 8 1 0.20 0.00 0.14 0.26 0.06 0.19 -0.14 0.22 0.04 9 8 0.01 0.00 -0.01 0.01 0.04 0.00 0.00 -0.36 0.00 10 6 -0.02 0.31 -0.02 -0.01 -0.05 -0.01 0.01 0.01 0.01 11 6 -0.14 0.03 0.17 0.04 0.02 0.04 0.03 0.01 0.04 12 6 -0.14 -0.03 0.17 0.04 -0.02 0.04 0.03 -0.01 0.04 13 6 -0.02 -0.31 -0.02 -0.01 0.05 -0.01 0.01 -0.01 0.01 14 6 0.05 -0.05 -0.20 0.00 0.00 -0.02 0.02 -0.01 0.00 15 6 0.05 0.05 -0.20 0.00 0.00 -0.02 0.02 0.01 0.00 16 1 -0.04 0.30 -0.09 -0.39 -0.11 -0.24 -0.20 -0.02 -0.13 17 1 -0.03 -0.21 0.08 -0.31 -0.03 -0.24 -0.27 -0.07 -0.22 18 1 -0.03 0.21 0.08 -0.31 0.03 -0.24 -0.27 0.07 -0.22 19 1 -0.04 -0.30 -0.09 -0.39 0.11 -0.24 -0.20 0.02 -0.13 20 1 0.09 0.04 0.04 0.00 -0.02 -0.02 -0.03 0.04 -0.07 21 1 0.14 -0.11 -0.20 0.01 -0.01 -0.02 -0.05 0.04 0.05 22 1 0.14 0.11 -0.20 0.01 0.01 -0.02 -0.05 -0.04 0.05 23 1 0.09 -0.04 0.04 0.00 0.02 -0.02 -0.03 -0.04 -0.07 16 17 18 A A A Frequencies -- 782.9069 811.9880 834.9302 Red. masses -- 1.2027 1.8123 1.4812 Frc consts -- 0.4344 0.7040 0.6084 IR Inten -- 8.7318 0.0035 19.2683 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.03 0.00 2 8 0.01 0.03 0.00 0.04 0.05 -0.03 0.00 0.01 0.01 3 6 -0.01 0.02 0.00 0.08 -0.07 -0.02 0.08 -0.06 -0.05 4 6 -0.01 -0.02 0.00 -0.08 -0.07 0.02 -0.08 -0.06 0.05 5 1 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.08 0.00 6 1 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.06 0.00 7 1 0.37 -0.21 0.32 -0.18 0.05 -0.21 -0.36 0.21 -0.42 8 1 0.36 0.21 0.32 0.18 0.05 0.21 0.36 0.21 0.42 9 8 0.01 -0.03 0.00 -0.04 0.05 0.03 0.00 0.01 -0.01 10 6 -0.02 -0.05 0.00 0.02 -0.06 0.01 -0.02 0.02 -0.01 11 6 -0.03 0.00 -0.03 0.10 0.04 0.02 -0.06 -0.01 0.00 12 6 -0.03 0.00 -0.03 -0.10 0.04 -0.02 0.06 -0.01 0.00 13 6 -0.02 0.05 0.00 -0.02 -0.06 -0.01 0.02 0.02 0.01 14 6 -0.03 0.03 -0.02 -0.03 0.02 -0.03 0.02 -0.01 0.06 15 6 -0.03 -0.03 -0.02 0.03 0.02 0.03 -0.02 -0.01 -0.06 16 1 0.06 -0.03 0.08 -0.47 -0.14 -0.25 0.17 0.05 0.10 17 1 0.22 0.09 0.21 -0.15 0.00 -0.17 0.14 0.04 0.18 18 1 0.22 -0.09 0.21 0.15 0.00 0.17 -0.14 0.04 -0.18 19 1 0.06 0.03 0.08 0.47 -0.14 0.25 -0.17 0.05 -0.10 20 1 0.07 -0.09 0.16 0.00 0.04 0.10 -0.03 0.01 -0.05 21 1 0.15 -0.12 -0.15 -0.06 0.03 0.11 0.07 0.02 -0.15 22 1 0.15 0.12 -0.15 0.06 0.03 -0.11 -0.07 0.02 0.15 23 1 0.07 0.09 0.16 0.00 0.04 -0.10 0.03 0.01 0.05 19 20 21 A A A Frequencies -- 840.1711 855.6528 875.8128 Red. masses -- 2.2466 1.4309 3.2611 Frc consts -- 0.9343 0.6172 1.4738 IR Inten -- 0.0202 0.2008 20.3575 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.12 0.00 2 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 0.11 -0.11 3 6 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 -0.17 -0.08 4 6 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.17 0.08 5 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.16 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 7 1 0.04 -0.04 0.03 0.18 -0.12 0.16 0.35 -0.38 0.20 8 1 0.04 0.04 0.03 0.18 0.12 0.16 -0.35 -0.38 -0.20 9 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 0.11 0.11 10 6 -0.03 -0.08 0.05 -0.02 0.05 -0.05 0.00 0.04 -0.01 11 6 -0.05 -0.01 0.05 -0.02 0.01 -0.04 -0.04 -0.02 -0.03 12 6 -0.05 0.01 0.05 -0.02 -0.01 -0.04 0.04 -0.02 0.03 13 6 -0.03 0.08 0.05 -0.02 -0.05 -0.05 0.00 0.04 0.01 14 6 0.11 0.14 -0.10 0.05 -0.06 0.08 0.02 -0.01 -0.01 15 6 0.11 -0.14 -0.10 0.05 0.06 0.08 -0.02 -0.01 0.01 16 1 -0.01 -0.07 0.24 -0.14 0.03 -0.18 0.21 0.07 0.09 17 1 -0.03 0.02 0.09 0.26 -0.01 0.14 0.13 -0.01 0.10 18 1 -0.03 -0.02 0.09 0.26 0.01 0.14 -0.13 -0.01 -0.10 19 1 -0.01 0.07 0.24 -0.14 -0.03 -0.18 -0.21 0.07 -0.09 20 1 -0.08 0.41 -0.35 -0.13 0.18 -0.17 0.01 -0.04 -0.05 21 1 -0.21 0.15 0.06 -0.22 0.31 0.21 0.00 -0.03 0.00 22 1 -0.21 -0.15 0.06 -0.22 -0.31 0.21 0.00 -0.03 0.00 23 1 -0.08 -0.41 -0.35 -0.13 -0.18 -0.17 -0.01 -0.04 0.05 22 23 24 A A A Frequencies -- 924.8070 948.6463 961.8721 Red. masses -- 2.2215 3.1664 1.2944 Frc consts -- 1.1194 1.6789 0.7056 IR Inten -- 0.6158 48.4456 1.5831 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 0.32 0.00 -0.01 0.00 0.01 2 8 0.01 0.04 -0.01 0.03 -0.16 -0.03 -0.01 -0.02 0.01 3 6 -0.03 0.00 0.01 0.04 0.01 -0.03 0.00 -0.03 -0.03 4 6 0.03 0.00 -0.01 -0.04 0.01 0.03 0.00 0.03 -0.03 5 1 0.00 -0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 6 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.02 0.00 0.01 7 1 0.01 -0.10 0.11 0.39 0.20 -0.06 0.12 -0.20 0.15 8 1 -0.01 -0.10 -0.11 -0.39 0.20 0.06 0.12 0.20 0.15 9 8 -0.01 0.04 0.01 -0.03 -0.16 0.03 -0.01 0.02 0.01 10 6 0.02 -0.12 0.09 0.00 -0.03 0.02 -0.05 -0.01 -0.06 11 6 -0.04 0.04 0.04 0.02 0.01 0.04 0.03 -0.03 0.04 12 6 0.04 0.04 -0.04 -0.02 0.01 -0.04 0.03 0.03 0.04 13 6 -0.02 -0.12 -0.09 0.00 -0.03 -0.02 -0.05 0.01 -0.06 14 6 -0.05 0.04 0.14 -0.01 0.01 0.04 0.00 -0.04 0.02 15 6 0.05 0.04 -0.14 0.01 0.01 -0.04 0.00 0.04 0.02 16 1 0.05 -0.11 0.25 0.06 -0.02 0.08 0.50 0.07 0.15 17 1 -0.22 0.24 0.07 -0.22 0.03 -0.11 -0.25 -0.10 -0.20 18 1 0.22 0.24 -0.07 0.22 0.03 0.11 -0.24 0.10 -0.19 19 1 -0.05 -0.11 -0.25 -0.06 -0.02 -0.08 0.50 -0.07 0.15 20 1 -0.09 0.24 0.28 -0.02 0.06 0.06 -0.03 0.01 -0.01 21 1 0.05 0.20 -0.21 0.00 0.05 -0.05 -0.02 0.15 -0.02 22 1 -0.05 0.20 0.21 0.00 0.05 0.05 -0.02 -0.15 -0.02 23 1 0.09 0.24 -0.28 0.02 0.06 -0.06 -0.03 -0.01 -0.01 25 26 27 A A A Frequencies -- 962.4980 1007.0634 1012.0917 Red. masses -- 1.7861 5.4122 1.7599 Frc consts -- 0.9749 3.2340 1.0621 IR Inten -- 12.9509 19.7186 7.3890 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.27 0.00 0.27 0.00 -0.02 0.00 2 8 0.00 -0.02 0.00 -0.05 -0.16 0.02 -0.01 0.01 0.00 3 6 0.01 0.01 0.01 0.21 -0.06 -0.18 0.02 -0.02 0.01 4 6 -0.01 0.01 -0.01 0.21 0.06 -0.18 -0.02 -0.01 -0.01 5 1 0.00 0.06 0.00 -0.27 0.00 0.26 0.00 -0.02 0.00 6 1 0.00 0.03 0.00 -0.26 0.00 0.27 0.00 0.00 0.00 7 1 0.07 0.04 0.01 0.15 -0.24 -0.08 -0.08 0.01 -0.05 8 1 -0.07 0.04 -0.01 0.15 0.24 -0.08 0.08 0.01 0.05 9 8 0.00 -0.02 0.00 -0.05 0.17 0.02 0.01 0.01 0.00 10 6 0.01 -0.10 0.02 0.02 0.03 0.04 -0.05 -0.09 -0.04 11 6 -0.03 0.04 -0.12 0.00 0.01 -0.03 0.08 0.06 -0.05 12 6 0.03 0.04 0.12 0.00 -0.01 -0.03 -0.08 0.06 0.05 13 6 -0.01 -0.10 -0.02 0.02 -0.03 0.04 0.05 -0.09 0.04 14 6 -0.02 0.04 -0.06 -0.01 0.02 -0.01 0.02 0.03 -0.08 15 6 0.02 0.04 0.06 -0.01 -0.02 -0.01 -0.02 0.03 0.08 16 1 -0.13 -0.11 0.01 -0.23 0.00 -0.02 0.49 0.00 0.34 17 1 0.51 0.13 0.33 0.09 0.01 0.04 -0.15 -0.02 -0.27 18 1 -0.52 0.13 -0.33 0.09 -0.01 0.04 0.15 -0.02 0.27 19 1 0.14 -0.11 -0.01 -0.23 0.00 -0.02 -0.49 0.00 -0.33 20 1 0.02 0.06 0.09 0.02 -0.04 0.00 0.04 0.01 -0.05 21 1 -0.06 0.08 0.12 0.04 -0.12 0.00 -0.01 0.05 0.06 22 1 0.06 0.07 -0.12 0.04 0.12 0.00 0.01 0.05 -0.06 23 1 -0.02 0.06 -0.09 0.02 0.04 0.00 -0.04 0.01 0.05 28 29 30 A A A Frequencies -- 1022.2280 1053.6274 1071.1348 Red. masses -- 2.7683 1.9943 2.0402 Frc consts -- 1.7044 1.3044 1.3792 IR Inten -- 5.1957 5.9464 96.9259 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 0.00 -0.02 0.00 -0.12 0.00 0.13 2 8 -0.01 0.00 0.01 -0.02 0.01 0.01 0.08 0.00 -0.06 3 6 -0.01 -0.02 0.00 0.03 -0.01 -0.03 -0.04 0.11 0.03 4 6 -0.01 0.02 0.00 -0.03 -0.01 0.03 -0.04 -0.11 0.03 5 1 0.03 0.00 -0.03 0.00 0.02 0.00 -0.12 0.00 0.11 6 1 0.01 0.00 -0.02 0.00 0.05 0.00 -0.09 0.00 0.11 7 1 0.01 -0.13 0.09 0.06 0.00 -0.03 0.29 0.50 -0.16 8 1 0.01 0.13 0.09 -0.06 0.00 0.03 0.29 -0.50 -0.16 9 8 -0.01 0.00 0.01 0.02 0.01 -0.01 0.08 0.00 -0.06 10 6 -0.05 0.13 -0.02 -0.07 0.04 -0.05 -0.03 0.00 -0.04 11 6 0.11 0.11 -0.07 -0.03 -0.02 0.06 0.01 0.03 0.00 12 6 0.11 -0.11 -0.07 0.03 -0.02 -0.06 0.01 -0.03 0.00 13 6 -0.05 -0.13 -0.02 0.07 0.04 0.05 -0.03 0.00 -0.04 14 6 -0.03 0.15 0.06 -0.17 -0.01 -0.01 -0.01 0.01 0.02 15 6 -0.03 -0.15 0.06 0.17 -0.01 0.01 -0.01 -0.01 0.02 16 1 -0.15 0.17 0.33 0.13 0.07 0.06 0.14 0.03 0.08 17 1 -0.03 0.07 -0.21 0.00 -0.01 0.08 -0.05 0.08 -0.01 18 1 -0.03 -0.07 -0.21 0.00 -0.01 -0.08 -0.05 -0.08 -0.01 19 1 -0.15 -0.17 0.33 -0.13 0.07 -0.06 0.14 -0.03 0.08 20 1 -0.05 0.32 0.23 0.02 -0.13 0.44 -0.03 0.10 0.06 21 1 -0.03 -0.17 0.06 -0.25 0.05 0.38 0.00 0.12 -0.05 22 1 -0.03 0.17 0.06 0.25 0.05 -0.38 0.00 -0.12 -0.05 23 1 -0.05 -0.32 0.23 -0.02 -0.13 -0.44 -0.03 -0.10 0.06 31 32 33 A A A Frequencies -- 1095.2731 1111.4500 1158.1943 Red. masses -- 3.1547 1.7231 1.4831 Frc consts -- 2.2298 1.2541 1.1722 IR Inten -- 0.6388 0.6253 6.9890 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 0.00 0.01 0.00 -0.01 -0.12 0.00 -0.14 2 8 -0.10 0.04 0.10 -0.01 0.00 0.00 0.02 0.01 0.05 3 6 0.13 0.00 -0.21 0.01 -0.01 0.00 0.02 0.01 -0.01 4 6 -0.13 0.00 0.21 0.01 0.01 0.00 0.02 -0.01 -0.01 5 1 0.00 0.16 0.00 0.01 0.00 -0.01 -0.27 0.00 0.65 6 1 0.00 0.19 0.00 0.01 0.00 -0.01 0.61 0.00 -0.29 7 1 0.58 -0.12 0.04 -0.03 -0.03 0.00 0.02 0.01 -0.01 8 1 -0.58 -0.12 -0.04 -0.03 0.03 0.00 0.02 -0.01 -0.01 9 8 0.10 0.04 -0.10 -0.01 0.00 0.00 0.02 -0.01 0.05 10 6 0.02 -0.01 0.02 -0.04 0.00 0.06 0.00 0.00 0.00 11 6 0.02 0.01 -0.01 0.04 0.10 -0.03 0.00 0.00 0.00 12 6 -0.02 0.01 0.01 0.04 -0.10 -0.03 0.00 0.00 0.00 13 6 -0.02 -0.01 -0.02 -0.04 0.00 0.06 0.00 0.00 0.00 14 6 0.04 0.00 0.01 0.02 -0.11 -0.05 0.00 0.00 0.00 15 6 -0.04 0.00 -0.01 0.02 0.11 -0.05 0.00 0.00 0.00 16 1 -0.04 -0.03 -0.01 -0.10 0.03 0.31 0.02 0.00 -0.02 17 1 -0.01 0.01 -0.02 -0.13 0.47 0.10 -0.01 0.02 0.01 18 1 0.01 0.01 0.02 -0.13 -0.47 0.10 -0.01 -0.02 0.01 19 1 0.04 -0.03 0.01 -0.10 -0.03 0.31 0.02 0.00 -0.02 20 1 -0.01 0.05 -0.09 0.01 -0.16 -0.12 -0.01 0.03 0.02 21 1 0.05 -0.01 -0.08 0.03 0.24 -0.11 0.01 0.03 -0.02 22 1 -0.05 -0.01 0.08 0.03 -0.24 -0.11 0.01 -0.03 -0.02 23 1 0.01 0.05 0.09 0.01 0.16 -0.12 -0.01 -0.03 0.02 34 35 36 A A A Frequencies -- 1184.5297 1184.7809 1206.1701 Red. masses -- 1.1412 1.1724 1.8398 Frc consts -- 0.9434 0.9696 1.5770 IR Inten -- 47.1078 0.0079 208.0703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.01 0.00 0.00 0.00 -0.09 0.00 0.06 2 8 0.03 0.00 -0.02 0.00 0.00 0.00 0.10 -0.02 -0.08 3 6 -0.03 -0.01 0.01 0.00 0.00 0.00 -0.06 -0.05 0.05 4 6 -0.03 0.01 0.01 0.00 0.00 0.00 -0.06 0.05 0.05 5 1 -0.04 0.00 0.06 0.00 -0.02 0.00 -0.09 0.00 0.09 6 1 0.05 0.00 -0.01 0.00 0.02 0.00 0.03 0.00 0.03 7 1 0.00 -0.03 0.05 0.00 0.00 -0.01 -0.31 -0.31 0.18 8 1 0.00 0.03 0.05 0.00 0.00 0.00 -0.31 0.31 0.18 9 8 0.03 0.00 -0.02 0.00 0.00 0.00 0.10 0.02 -0.08 10 6 -0.02 0.00 0.01 -0.04 0.04 0.05 -0.01 0.01 0.00 11 6 0.01 -0.02 -0.01 0.02 -0.03 -0.02 0.00 0.01 0.00 12 6 0.01 0.02 -0.01 -0.02 -0.03 0.02 0.00 -0.01 0.00 13 6 -0.02 0.00 0.01 0.04 0.04 -0.05 -0.01 -0.01 0.00 14 6 0.01 -0.02 0.00 -0.01 0.01 0.01 0.02 0.00 -0.01 15 6 0.01 0.02 0.00 0.01 0.01 -0.01 0.02 0.00 -0.01 16 1 -0.19 0.02 0.37 -0.29 0.05 0.45 0.10 0.00 -0.18 17 1 0.17 -0.38 -0.16 0.16 -0.35 -0.14 -0.10 0.23 0.09 18 1 0.17 0.37 -0.15 -0.17 -0.36 0.15 -0.10 -0.23 0.09 19 1 -0.18 -0.02 0.36 0.30 0.05 -0.46 0.10 0.00 -0.18 20 1 0.06 -0.28 -0.19 -0.01 0.06 0.04 0.02 -0.01 -0.02 21 1 -0.02 -0.02 0.05 0.01 0.10 -0.05 -0.07 -0.27 0.20 22 1 -0.02 0.03 0.05 -0.01 0.10 0.04 -0.07 0.27 0.20 23 1 0.06 0.29 -0.19 0.01 0.06 -0.04 0.02 0.01 -0.02 37 38 39 A A A Frequencies -- 1208.1586 1236.3048 1298.8897 Red. masses -- 1.0528 1.1804 1.0917 Frc consts -- 0.9054 1.0630 1.0852 IR Inten -- 0.0179 22.2602 3.1957 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 2 8 0.02 0.01 0.02 0.03 -0.01 -0.03 0.00 0.00 0.00 3 6 0.00 0.00 0.01 -0.01 -0.01 0.03 -0.01 -0.01 0.01 4 6 0.00 0.00 -0.01 -0.01 0.01 0.03 0.01 -0.01 -0.01 5 1 0.00 0.71 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 6 1 0.00 -0.70 0.00 -0.02 0.00 0.02 0.00 -0.03 0.00 7 1 -0.02 -0.03 0.02 -0.21 -0.15 0.07 0.03 0.05 -0.02 8 1 0.02 -0.03 -0.02 -0.21 0.15 0.07 -0.03 0.05 0.02 9 8 -0.02 0.01 -0.02 0.03 0.01 -0.03 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.04 -0.01 0.02 -0.02 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 13 6 0.00 0.00 0.00 0.04 0.01 0.02 0.02 0.00 0.01 14 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 0.01 0.02 15 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 0.01 -0.02 16 1 -0.01 0.00 0.01 -0.10 -0.02 0.03 -0.01 0.01 0.04 17 1 0.00 -0.01 0.00 0.05 -0.14 -0.05 0.02 -0.02 0.00 18 1 0.00 -0.01 0.00 0.05 0.14 -0.05 -0.02 -0.02 0.00 19 1 0.01 0.00 -0.01 -0.10 0.02 0.03 0.01 0.01 -0.04 20 1 0.00 -0.01 0.00 -0.06 0.22 0.21 -0.07 0.40 0.14 21 1 0.00 0.01 0.00 0.10 0.41 -0.33 -0.04 -0.51 0.21 22 1 0.00 0.01 0.00 0.10 -0.41 -0.33 0.04 -0.51 -0.21 23 1 0.00 -0.01 0.00 -0.06 -0.22 0.21 0.07 0.40 -0.14 40 41 42 A A A Frequencies -- 1307.2837 1318.7055 1371.3502 Red. masses -- 1.2656 1.9468 1.3133 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0239 0.8595 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 -0.06 -0.06 0.05 0.02 0.03 0.01 0.00 0.00 0.00 4 6 0.06 -0.06 -0.05 0.02 -0.03 0.01 0.00 0.00 0.00 5 1 0.00 -0.25 0.00 0.01 0.00 -0.03 0.00 -0.03 0.00 6 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 7 1 0.38 0.46 -0.23 -0.16 -0.08 0.04 0.00 0.00 0.00 8 1 -0.38 0.46 0.23 -0.16 0.08 0.04 0.00 0.00 0.00 9 8 0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.05 0.02 -0.10 0.02 -0.01 -0.03 11 6 0.00 0.00 0.00 -0.05 0.05 0.05 0.02 -0.04 -0.02 12 6 0.00 0.00 0.00 -0.05 -0.05 0.05 -0.02 -0.04 0.02 13 6 0.00 0.00 0.00 0.05 -0.02 -0.10 -0.02 -0.01 0.03 14 6 0.00 0.00 -0.01 -0.01 0.12 0.08 -0.02 0.08 0.06 15 6 0.00 0.00 0.01 -0.01 -0.12 0.08 0.02 0.08 -0.06 16 1 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.17 -0.01 0.28 17 1 -0.01 0.01 0.00 -0.09 0.14 0.09 -0.11 0.24 0.09 18 1 0.01 0.01 0.00 -0.09 -0.14 0.09 0.11 0.24 -0.09 19 1 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.17 -0.01 -0.28 20 1 0.01 -0.04 -0.01 0.09 -0.42 -0.34 0.06 -0.36 -0.27 21 1 0.01 0.05 -0.03 0.07 0.23 -0.17 -0.08 -0.24 0.18 22 1 -0.01 0.05 0.03 0.07 -0.23 -0.17 0.08 -0.24 -0.18 23 1 -0.01 -0.04 0.01 0.09 0.42 -0.34 -0.06 -0.36 0.27 43 44 45 A A A Frequencies -- 1403.4382 1453.8107 1464.5369 Red. masses -- 1.5892 2.5662 1.3328 Frc consts -- 1.8442 3.1957 1.6843 IR Inten -- 2.7742 81.0236 4.2213 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.02 0.00 -0.02 0.00 -0.12 0.00 2 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 -0.03 3 6 0.00 0.00 0.00 0.07 0.21 -0.01 -0.04 -0.03 0.03 4 6 0.00 0.00 0.00 0.07 -0.21 -0.01 0.04 -0.03 -0.03 5 1 0.00 0.04 0.00 0.02 0.00 0.01 0.00 0.64 0.00 6 1 0.00 0.04 0.00 -0.02 0.00 -0.01 0.00 0.70 0.00 7 1 -0.01 0.00 -0.01 -0.39 -0.15 0.17 0.10 0.14 -0.05 8 1 0.01 0.00 0.01 -0.39 0.15 0.17 -0.10 0.14 0.05 9 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 0.03 10 6 0.04 0.04 -0.09 0.02 -0.05 -0.08 0.00 0.00 0.00 11 6 0.01 -0.06 0.00 -0.03 0.06 0.03 0.00 0.00 0.00 12 6 -0.01 -0.06 0.00 -0.03 -0.06 0.03 0.00 0.00 0.00 13 6 -0.04 0.04 0.09 0.02 0.05 -0.08 0.00 0.00 0.00 14 6 0.03 -0.05 -0.09 0.01 -0.07 0.00 0.00 0.01 0.00 15 6 -0.03 -0.05 0.09 0.01 0.07 0.00 0.00 0.01 0.00 16 1 -0.21 0.05 0.30 -0.04 -0.03 0.27 0.01 0.00 0.00 17 1 -0.20 0.39 0.16 0.05 -0.07 0.00 0.00 -0.01 -0.01 18 1 0.20 0.39 -0.16 0.05 0.07 0.00 0.00 -0.01 0.01 19 1 0.21 0.05 -0.30 -0.04 0.03 0.27 -0.01 0.00 0.00 20 1 -0.01 0.24 0.16 -0.07 0.20 0.11 0.02 -0.05 0.00 21 1 0.07 0.16 -0.11 -0.02 -0.24 0.17 0.02 -0.02 -0.01 22 1 -0.07 0.16 0.11 -0.02 0.24 0.17 -0.02 -0.02 0.01 23 1 0.01 0.24 -0.16 -0.07 -0.20 0.11 -0.02 -0.05 0.00 46 47 48 A A A Frequencies -- 1482.8044 1521.1546 1540.2835 Red. masses -- 1.9113 1.1015 1.2959 Frc consts -- 2.4760 1.5017 1.8114 IR Inten -- 17.0157 1.3338 6.2104 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 2 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 3 6 0.01 0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 0.01 4 6 0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 0.06 0.01 5 1 0.00 0.00 0.01 0.00 -0.03 0.00 -0.01 0.00 0.08 6 1 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.09 0.00 0.02 7 1 -0.11 -0.04 0.06 -0.01 -0.01 0.00 0.06 0.03 -0.05 8 1 -0.11 0.04 0.06 0.01 -0.01 0.00 0.06 -0.03 -0.05 9 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 10 6 -0.09 0.00 0.12 0.01 -0.01 -0.01 0.02 -0.02 -0.02 11 6 0.02 0.11 -0.03 -0.02 0.01 0.02 -0.02 0.06 0.02 12 6 0.02 -0.11 -0.03 0.02 0.01 -0.02 -0.02 -0.06 0.02 13 6 -0.09 0.00 0.12 -0.01 -0.01 0.01 0.02 0.02 -0.02 14 6 0.01 0.03 -0.01 0.01 0.04 -0.04 -0.01 -0.04 0.05 15 6 0.01 -0.03 -0.01 -0.01 0.04 0.04 -0.01 0.04 0.05 16 1 0.30 0.00 -0.41 -0.02 -0.01 0.02 0.00 -0.02 0.03 17 1 0.20 -0.23 -0.18 0.02 -0.06 -0.01 0.03 -0.05 -0.02 18 1 0.20 0.23 -0.18 -0.02 -0.06 0.01 0.03 0.05 -0.02 19 1 0.30 0.00 -0.41 0.02 -0.01 -0.02 0.00 0.02 0.03 20 1 0.01 -0.09 -0.17 0.23 -0.26 0.37 -0.23 0.26 -0.34 21 1 0.06 0.05 -0.10 0.36 -0.25 -0.21 0.35 -0.26 -0.18 22 1 0.06 -0.05 -0.10 -0.36 -0.25 0.21 0.35 0.26 -0.18 23 1 0.01 0.09 -0.17 -0.23 -0.26 -0.37 -0.23 -0.26 -0.34 49 50 51 A A A Frequencies -- 1559.5773 1583.0323 1601.7113 Red. masses -- 2.9892 1.0960 3.6474 Frc consts -- 4.2837 1.6183 5.5132 IR Inten -- 8.0717 7.1130 1.9655 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.06 0.00 0.06 0.00 0.00 0.00 2 8 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 3 6 0.00 -0.13 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 4 6 0.00 0.13 0.01 0.01 0.00 0.00 0.01 0.00 0.00 5 1 0.00 0.00 -0.04 0.09 0.00 -0.68 0.00 0.00 0.00 6 1 0.03 0.00 0.00 0.70 0.00 -0.12 0.00 0.00 0.00 7 1 0.09 0.06 -0.14 0.00 0.00 -0.01 0.02 0.00 0.01 8 1 0.09 -0.06 -0.14 0.00 0.00 -0.01 -0.02 0.00 -0.01 9 8 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 10 6 0.05 -0.08 -0.06 0.00 0.00 0.00 0.14 -0.08 -0.17 11 6 -0.07 0.22 0.05 0.00 0.00 0.00 -0.16 0.12 0.16 12 6 -0.07 -0.22 0.05 0.00 0.00 0.00 0.16 0.12 -0.16 13 6 0.05 0.08 -0.06 0.00 0.00 0.00 -0.14 -0.08 0.17 14 6 0.01 -0.01 -0.03 0.00 -0.01 0.00 0.02 0.00 -0.03 15 6 0.01 0.01 -0.03 0.00 0.01 0.00 -0.02 0.00 0.03 16 1 0.06 -0.09 -0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 17 1 0.15 -0.21 -0.10 0.00 0.00 0.00 0.09 -0.45 -0.04 18 1 0.15 0.21 -0.10 0.00 0.00 0.00 -0.09 -0.45 0.04 19 1 0.06 0.09 -0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 20 1 0.14 -0.07 0.37 -0.03 0.05 -0.03 -0.04 0.01 -0.23 21 1 -0.28 0.09 0.22 0.04 -0.03 -0.03 -0.11 0.07 0.09 22 1 -0.28 -0.09 0.22 0.04 0.03 -0.03 0.11 0.06 -0.09 23 1 0.14 0.07 0.37 -0.03 -0.05 -0.03 0.04 0.01 0.23 52 53 54 A A A Frequencies -- 3017.4016 3020.9160 3036.3294 Red. masses -- 1.0737 1.0554 1.0695 Frc consts -- 5.7595 5.6746 5.8096 IR Inten -- 20.5707 106.4387 72.4796 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.00 -0.06 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.51 0.00 -0.11 0.01 0.00 0.00 6 1 0.00 0.00 0.00 0.19 0.00 0.82 -0.01 0.00 -0.05 7 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 -0.02 0.04 0.00 0.00 0.00 0.02 -0.02 0.04 15 6 -0.03 -0.02 -0.04 0.00 0.00 0.00 0.02 0.02 0.04 16 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 20 1 0.12 0.04 -0.02 0.04 0.01 -0.01 0.19 0.07 -0.04 21 1 0.46 0.22 0.47 -0.02 -0.01 -0.01 -0.45 -0.21 -0.45 22 1 -0.46 0.22 -0.47 -0.02 0.01 -0.01 -0.45 0.21 -0.45 23 1 -0.12 0.04 0.02 0.04 -0.01 -0.01 0.19 -0.07 -0.04 55 56 57 A A A Frequencies -- 3061.3014 3069.1512 3087.4090 Red. masses -- 1.1152 1.0900 1.0936 Frc consts -- 6.1577 6.0496 6.1418 IR Inten -- 86.6257 7.6660 35.9165 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.06 0.00 0.00 0.00 -0.01 0.00 -0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.84 0.00 0.15 0.00 0.00 0.00 0.05 0.00 0.01 6 1 0.09 0.00 0.50 0.00 0.00 0.00 0.02 0.00 0.09 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.06 -0.02 0.01 0.06 0.02 0.00 15 6 0.00 0.00 0.00 0.06 -0.02 -0.01 0.06 -0.02 0.00 16 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 20 1 0.06 0.02 -0.02 0.62 0.24 -0.18 -0.60 -0.24 0.18 21 1 0.00 0.00 0.00 -0.07 -0.04 -0.09 -0.12 -0.07 -0.14 22 1 0.00 0.00 0.00 0.06 -0.04 0.08 -0.12 0.07 -0.14 23 1 0.06 -0.02 -0.02 -0.62 0.25 0.18 -0.60 0.24 0.18 58 59 60 A A A Frequencies -- 3153.4929 3159.2569 3171.8868 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4744 IR Inten -- 4.9107 5.8021 49.5634 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.04 0.00 0.01 -0.05 0.00 -0.01 0.04 0.00 11 6 0.02 0.02 -0.03 0.01 0.01 -0.02 0.02 0.02 -0.03 12 6 -0.02 0.02 0.03 0.01 -0.01 -0.02 -0.02 0.02 0.03 13 6 -0.01 -0.04 0.00 0.01 0.05 0.00 0.01 0.04 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.05 0.50 -0.04 -0.07 0.63 -0.06 0.05 -0.49 0.04 17 1 -0.25 -0.25 0.35 -0.15 -0.15 0.21 -0.25 -0.25 0.36 18 1 0.25 -0.25 -0.35 -0.15 0.15 0.21 0.25 -0.25 -0.36 19 1 0.05 0.50 0.04 -0.07 -0.63 -0.06 -0.05 -0.49 -0.04 20 1 0.02 0.01 -0.01 -0.03 -0.01 0.01 -0.01 0.00 0.01 21 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 22 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 23 1 -0.02 0.01 0.01 -0.03 0.01 0.01 0.01 0.00 -0.01 61 62 63 A A A Frequencies -- 3185.8080 3290.9015 3307.6406 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0985 IR Inten -- 30.7640 0.0855 1.5862 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 8 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 0.02 -0.04 -0.05 0.02 -0.04 -0.05 4 6 0.00 0.00 0.00 -0.02 -0.04 0.05 0.02 0.04 -0.05 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 0.00 0.00 0.00 -0.18 0.43 0.52 -0.18 0.44 0.53 8 1 0.00 0.00 0.00 0.18 0.43 -0.53 -0.17 -0.43 0.52 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.03 0.30 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.32 0.32 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.32 -0.32 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.03 -0.30 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.01 0.01 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 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.879161781.982151902.29404 X 0.99987 0.00000 -0.01600 Y 0.00000 1.00000 -0.00001 Z 0.01600 0.00001 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04861 0.04553 Rotational constants (GHZ): 1.91002 1.01277 0.94872 1 imaginary frequencies ignored. Zero-point vibrational energy 509192.3 (Joules/Mol) 121.69987 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.82 177.90 194.49 249.05 287.93 (Kelvin) 351.45 400.52 531.88 730.63 776.18 853.06 856.99 1017.79 1072.96 1126.43 1168.27 1201.28 1208.82 1231.09 1260.10 1330.59 1364.89 1383.92 1384.82 1448.94 1456.17 1470.76 1515.93 1541.12 1575.85 1599.13 1666.38 1704.27 1704.63 1735.41 1738.27 1778.76 1868.81 1880.89 1897.32 1973.06 2019.23 2091.71 2107.14 2133.42 2188.60 2216.12 2243.88 2277.63 2304.50 4341.36 4346.42 4368.60 4404.52 4415.82 4442.09 4537.17 4545.46 4563.63 4583.66 4734.87 4758.95 Zero-point correction= 0.193941 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159509 Sum of electronic and zero-point Energies= -500.294728 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284464 Sum of electronic and thermal Free Energies= -500.329160 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.069 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.637 23.551 Vibration 1 0.604 1.950 3.482 Vibration 2 0.610 1.929 3.043 Vibration 3 0.613 1.918 2.871 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.427647D-73 -73.368915 -168.938170 Total V=0 0.688023D+16 15.837603 36.467428 Vib (Bot) 0.905484D-87 -87.043119 -200.424189 Vib (Bot) 1 0.208261D+01 0.318608 0.733623 Vib (Bot) 2 0.165133D+01 0.217833 0.501580 Vib (Bot) 3 0.150614D+01 0.177865 0.409550 Vib (Bot) 4 0.116304D+01 0.065594 0.151035 Vib (Bot) 5 0.996309D+00 -0.001606 -0.003697 Vib (Bot) 6 0.801147D+00 -0.096288 -0.221711 Vib (Bot) 7 0.691237D+00 -0.160373 -0.369273 Vib (Bot) 8 0.492588D+00 -0.307517 -0.708083 Vib (Bot) 9 0.321398D+00 -0.492956 -1.135074 Vib (Bot) 10 0.293831D+00 -0.531902 -1.224751 Vib (Bot) 11 0.253679D+00 -0.595716 -1.371686 Vib (Bot) 12 0.251810D+00 -0.598927 -1.379080 Vib (V=0) 0.145679D+03 2.163398 4.981409 Vib (V=0) 1 0.264179D+01 0.421899 0.971457 Vib (V=0) 2 0.222536D+01 0.347401 0.799921 Vib (V=0) 3 0.208696D+01 0.319515 0.735711 Vib (V=0) 4 0.176596D+01 0.246981 0.568695 Vib (V=0) 5 0.161473D+01 0.208101 0.479170 Vib (V=0) 6 0.144437D+01 0.159679 0.367674 Vib (V=0) 7 0.135312D+01 0.131335 0.302411 Vib (V=0) 8 0.120188D+01 0.079863 0.183891 Vib (V=0) 9 0.109439D+01 0.039171 0.090195 Vib (V=0) 10 0.107995D+01 0.033402 0.076910 Vib (V=0) 11 0.106067D+01 0.025581 0.058903 Vib (V=0) 12 0.105983D+01 0.025236 0.058107 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640656D+06 5.806625 13.370248 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004237 -0.000025675 -0.000008417 2 8 -0.000009756 0.000003470 0.000017615 3 6 -0.000011267 0.000006970 0.000002647 4 6 0.000007795 0.000008488 0.000006452 5 1 0.000000745 -0.000000538 -0.000001001 6 1 -0.000000723 0.000002980 -0.000000208 7 1 -0.000001291 0.000002408 -0.000007322 8 1 -0.000000137 -0.000001927 0.000008473 9 8 0.000016962 0.000000206 -0.000022235 10 6 0.000004494 0.000000718 0.000004257 11 6 -0.000010478 0.000000789 -0.000007048 12 6 0.000002708 0.000000036 0.000004025 13 6 -0.000005050 0.000005270 -0.000004140 14 6 0.000008295 -0.000000842 0.000007712 15 6 0.000001528 -0.000000658 0.000002032 16 1 -0.000000555 -0.000000292 -0.000002752 17 1 0.000001391 0.000000193 0.000001197 18 1 0.000000525 0.000000183 0.000000490 19 1 0.000002295 -0.000000339 0.000001512 20 1 -0.000006189 -0.000000387 -0.000002479 21 1 -0.000001359 -0.000000670 0.000001181 22 1 0.000001506 -0.000000853 -0.000001465 23 1 0.000002798 0.000000470 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025675 RMS 0.000006553 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018545 RMS 0.000003057 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02860 0.00113 0.00152 0.00321 0.00374 Eigenvalues --- 0.00992 0.01019 0.01206 0.01224 0.01276 Eigenvalues --- 0.01314 0.01520 0.01910 0.01925 0.02180 Eigenvalues --- 0.02573 0.02979 0.03219 0.03419 0.03743 Eigenvalues --- 0.04112 0.04442 0.05262 0.05669 0.06016 Eigenvalues --- 0.06098 0.06587 0.06889 0.07063 0.07528 Eigenvalues --- 0.08806 0.09397 0.10072 0.10883 0.11535 Eigenvalues --- 0.11852 0.12452 0.13207 0.15934 0.17115 Eigenvalues --- 0.22193 0.22326 0.24015 0.26159 0.27521 Eigenvalues --- 0.29681 0.30827 0.32055 0.32308 0.32524 Eigenvalues --- 0.33016 0.33192 0.33619 0.33839 0.35099 Eigenvalues --- 0.35333 0.35376 0.35527 0.35651 0.39213 Eigenvalues --- 0.41667 0.41911 0.44250 Eigenvectors required to have negative eigenvalues: R12 R9 D18 D22 D34 1 0.51682 0.47384 -0.21424 0.19302 0.18643 D24 D14 D23 R13 R14 1 -0.18125 -0.16974 0.16892 0.16813 0.16347 Angle between quadratic step and forces= 72.87 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017508 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69186 -0.00002 0.00000 -0.00007 -0.00007 2.69179 R2 2.07490 0.00000 0.00000 0.00001 0.00001 2.07491 R3 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R4 2.69173 0.00001 0.00000 0.00007 0.00007 2.69179 R5 2.63217 0.00001 0.00000 0.00003 0.00003 2.63220 R6 4.73912 0.00000 0.00000 -0.00042 -0.00042 4.73869 R7 2.62526 0.00000 0.00000 -0.00001 -0.00001 2.62525 R8 2.03573 0.00000 0.00000 0.00002 0.00002 2.03574 R9 4.37606 0.00000 0.00000 -0.00017 -0.00017 4.37589 R10 2.03577 -0.00001 0.00000 -0.00002 -0.00002 2.03574 R11 2.63227 -0.00002 0.00000 -0.00007 -0.00007 2.63220 R12 4.37572 0.00000 0.00000 0.00019 0.00019 4.37590 R13 4.77676 0.00000 0.00000 0.00003 0.00003 4.77679 R14 4.77687 0.00000 0.00000 -0.00007 -0.00007 4.77680 R15 2.62031 0.00000 0.00000 -0.00002 -0.00002 2.62029 R16 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R17 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R18 2.66028 0.00000 0.00000 0.00000 0.00000 2.66027 R19 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R20 2.62029 0.00000 0.00000 0.00001 0.00001 2.62029 R21 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R22 2.86316 0.00000 0.00000 0.00001 0.00001 2.86316 R23 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R24 2.94454 0.00000 0.00000 0.00000 0.00000 2.94454 R25 2.07027 0.00001 0.00000 0.00002 0.00002 2.07029 R26 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R27 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R28 2.07029 0.00000 0.00000 0.00000 0.00000 2.07029 A1 1.91612 0.00000 0.00000 0.00003 0.00003 1.91615 A2 1.91787 0.00000 0.00000 0.00002 0.00002 1.91789 A3 1.87430 0.00000 0.00000 0.00002 0.00002 1.87432 A4 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A5 1.91617 0.00000 0.00000 -0.00002 -0.00002 1.91615 A6 1.91793 0.00000 0.00000 -0.00005 -0.00005 1.91789 A7 1.86541 0.00000 0.00000 0.00003 0.00003 1.86544 A8 1.52933 0.00000 0.00000 0.00040 0.00040 1.52974 A9 1.50779 0.00000 0.00000 0.00003 0.00003 1.50782 A10 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A11 1.99450 0.00000 0.00000 0.00002 0.00002 1.99452 A12 1.86558 0.00000 0.00000 0.00000 0.00000 1.86557 A13 2.21860 0.00000 0.00000 -0.00007 -0.00007 2.21853 A14 1.86432 0.00000 0.00000 -0.00003 -0.00003 1.86430 A15 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A16 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A17 1.86427 0.00000 0.00000 0.00003 0.00003 1.86429 A18 1.99451 0.00000 0.00000 0.00001 0.00001 1.99452 A19 1.86554 0.00001 0.00000 0.00003 0.00003 1.86557 A20 1.86541 0.00000 0.00000 0.00003 0.00003 1.86544 A21 1.72747 0.00000 0.00000 -0.00014 -0.00014 1.72733 A22 1.63578 0.00000 0.00000 0.00000 0.00000 1.63578 A23 1.73925 0.00000 0.00000 -0.00001 -0.00001 1.73924 A24 1.58181 0.00000 0.00000 -0.00018 -0.00018 1.58163 A25 2.06268 0.00000 0.00000 0.00002 0.00002 2.06270 A26 1.45167 0.00000 0.00000 0.00002 0.00002 1.45169 A27 2.09874 0.00000 0.00000 0.00003 0.00003 2.09878 A28 2.08082 0.00000 0.00000 0.00000 0.00000 2.08081 A29 2.01641 0.00000 0.00000 0.00003 0.00003 2.01644 A30 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A31 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A32 2.09053 0.00000 0.00000 0.00001 0.00001 2.09053 A33 2.06743 0.00000 0.00000 -0.00001 -0.00001 2.06741 A34 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A35 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A36 1.72728 0.00000 0.00000 0.00006 0.00006 1.72734 A37 1.63577 0.00000 0.00000 0.00002 0.00002 1.63579 A38 1.73920 0.00000 0.00000 0.00003 0.00003 1.73924 A39 1.58157 0.00000 0.00000 0.00006 0.00006 1.58164 A40 2.06268 0.00000 0.00000 0.00002 0.00002 2.06270 A41 1.45167 0.00000 0.00000 0.00002 0.00002 1.45169 A42 2.09877 0.00000 0.00000 0.00001 0.00001 2.09878 A43 2.08084 0.00000 0.00000 -0.00003 -0.00003 2.08081 A44 2.01647 0.00000 0.00000 -0.00003 -0.00003 2.01644 A45 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A46 1.91102 0.00000 0.00000 -0.00002 -0.00002 1.91100 A47 1.87948 0.00000 0.00000 -0.00001 -0.00001 1.87947 A48 1.94896 0.00000 0.00000 -0.00003 -0.00003 1.94893 A49 1.90725 0.00000 0.00000 0.00003 0.00003 1.90728 A50 1.84423 0.00000 0.00000 0.00005 0.00005 1.84427 A51 1.96751 0.00000 0.00000 0.00000 0.00000 1.96752 A52 1.87944 0.00000 0.00000 0.00002 0.00002 1.87947 A53 1.91101 0.00000 0.00000 -0.00002 -0.00002 1.91100 A54 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A55 1.94894 0.00000 0.00000 -0.00001 -0.00001 1.94893 A56 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A57 1.94689 0.00000 0.00000 0.00012 0.00012 1.94701 D1 2.24145 0.00000 0.00000 -0.00053 -0.00053 2.24092 D2 -2.54946 0.00000 0.00000 -0.00038 -0.00038 -2.54984 D3 -1.92670 0.00000 0.00000 -0.00050 -0.00050 -1.92720 D4 -0.43442 0.00000 0.00000 -0.00035 -0.00035 -0.43477 D5 0.15893 0.00000 0.00000 -0.00054 -0.00054 0.15839 D6 1.65120 0.00000 0.00000 -0.00039 -0.00039 1.65082 D7 -0.15882 0.00000 0.00000 0.00043 0.00043 -0.15839 D8 -2.24131 0.00000 0.00000 0.00039 0.00039 -2.24092 D9 1.92676 0.00000 0.00000 0.00044 0.00044 1.92720 D10 -0.09936 0.00000 0.00000 0.00044 0.00044 -0.09893 D11 -2.69631 0.00001 0.00000 0.00052 0.00052 -2.69579 D12 1.90960 0.00000 0.00000 0.00041 0.00041 1.91001 D13 -1.60757 0.00000 0.00000 0.00001 0.00001 -1.60756 D14 2.07866 0.00000 0.00000 0.00009 0.00009 2.07875 D15 0.40139 0.00000 0.00000 -0.00002 -0.00002 0.40137 D16 -1.78781 0.00000 0.00000 0.00000 0.00000 -1.78780 D17 0.08121 0.00000 0.00000 0.00000 0.00000 0.08120 D18 -2.50740 0.00000 0.00000 -0.00024 -0.00024 -2.50765 D19 0.00017 -0.00001 0.00000 -0.00017 -0.00017 0.00000 D20 2.00987 0.00000 0.00000 -0.00011 -0.00011 2.00976 D21 0.00030 0.00000 0.00000 -0.00030 -0.00030 0.00000 D22 2.50787 0.00000 0.00000 -0.00023 -0.00023 2.50764 D23 -1.76562 0.00000 0.00000 -0.00017 -0.00017 -1.76579 D24 1.76601 0.00000 0.00000 -0.00023 -0.00023 1.76578 D25 -2.00960 -0.00001 0.00000 -0.00016 -0.00016 -2.00976 D26 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D27 -3.02088 0.00000 0.00000 0.00008 0.00008 -3.02080 D28 -0.90165 0.00000 0.00000 0.00010 0.00010 -0.90154 D29 1.13506 0.00000 0.00000 0.00008 0.00008 1.13514 D30 -0.98659 0.00000 0.00000 0.00008 0.00008 -0.98652 D31 1.13264 0.00000 0.00000 0.00010 0.00010 1.13274 D32 -3.11384 0.00000 0.00000 0.00008 0.00008 -3.11376 D33 0.09909 0.00000 0.00000 -0.00017 -0.00017 0.09893 D34 2.69590 0.00000 0.00000 -0.00010 -0.00010 2.69580 D35 -1.90978 0.00000 0.00000 -0.00022 -0.00022 -1.91000 D36 0.98640 0.00000 0.00000 0.00011 0.00011 0.98652 D37 -1.13284 0.00000 0.00000 0.00010 0.00010 -1.13274 D38 3.11369 0.00000 0.00000 0.00007 0.00007 3.11376 D39 3.02064 0.00000 0.00000 0.00016 0.00016 3.02080 D40 0.90140 0.00000 0.00000 0.00015 0.00015 0.90154 D41 -1.13525 0.00000 0.00000 0.00011 0.00011 -1.13514 D42 -1.13876 0.00000 0.00000 -0.00007 -0.00007 -1.13883 D43 1.75988 0.00000 0.00000 0.00005 0.00005 1.75993 D44 -1.55591 0.00000 0.00000 -0.00005 -0.00005 -1.55596 D45 1.34273 0.00000 0.00000 0.00007 0.00007 1.34280 D46 0.60106 0.00000 0.00000 -0.00014 -0.00014 0.60092 D47 -2.78348 0.00000 0.00000 -0.00002 -0.00002 -2.78350 D48 -2.99632 0.00000 0.00000 0.00003 0.00003 -2.99630 D49 -0.09768 0.00000 0.00000 0.00014 0.00014 -0.09753 D50 1.22229 0.00000 0.00000 -0.00010 -0.00010 1.22219 D51 -2.95574 0.00000 0.00000 -0.00007 -0.00007 -2.95582 D52 -0.95856 0.00000 0.00000 -0.00008 -0.00008 -0.95864 D53 1.33459 0.00000 0.00000 -0.00016 -0.00016 1.33444 D54 -2.84344 0.00000 0.00000 -0.00013 -0.00013 -2.84357 D55 -0.84626 0.00000 0.00000 -0.00013 -0.00013 -0.84639 D56 -0.56925 0.00000 0.00000 0.00005 0.00005 -0.56921 D57 1.53590 0.00000 0.00000 0.00008 0.00008 1.53598 D58 -2.75011 0.00000 0.00000 0.00007 0.00007 -2.75003 D59 3.01211 0.00000 0.00000 -0.00010 -0.00010 3.01200 D60 -1.16593 0.00000 0.00000 -0.00007 -0.00007 -1.16600 D61 0.83125 0.00000 0.00000 -0.00008 -0.00008 0.83118 D62 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D63 2.89993 0.00000 0.00000 0.00010 0.00010 2.90002 D64 -2.90006 0.00000 0.00000 0.00003 0.00003 -2.90002 D65 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D66 1.13885 0.00000 0.00000 -0.00001 -0.00001 1.13883 D67 1.55597 0.00000 0.00000 -0.00001 -0.00001 1.55596 D68 -0.60085 0.00000 0.00000 -0.00007 -0.00007 -0.60093 D69 2.99624 0.00000 0.00000 0.00005 0.00005 2.99630 D70 -1.75997 0.00000 0.00000 0.00004 0.00004 -1.75993 D71 -1.34284 0.00000 0.00000 0.00005 0.00005 -1.34280 D72 2.78352 0.00000 0.00000 -0.00002 -0.00002 2.78350 D73 0.09743 0.00000 0.00000 0.00010 0.00010 0.09754 D74 -1.22209 0.00000 0.00000 -0.00009 -0.00009 -1.22219 D75 0.95879 0.00000 0.00000 -0.00015 -0.00015 0.95864 D76 2.95593 0.00000 0.00000 -0.00012 -0.00012 2.95582 D77 -1.33432 0.00000 0.00000 -0.00012 -0.00012 -1.33444 D78 0.84657 0.00000 0.00000 -0.00018 -0.00018 0.84639 D79 2.84371 0.00000 0.00000 -0.00014 -0.00014 2.84357 D80 0.56922 0.00000 0.00000 -0.00001 -0.00001 0.56921 D81 2.75011 0.00000 0.00000 -0.00008 -0.00008 2.75004 D82 -1.53593 0.00000 0.00000 -0.00004 -0.00004 -1.53597 D83 -3.01187 0.00000 0.00000 -0.00013 -0.00013 -3.01200 D84 -0.83098 0.00000 0.00000 -0.00020 -0.00020 -0.83118 D85 1.16616 0.00000 0.00000 -0.00016 -0.00016 1.16600 D86 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D87 -2.08917 0.00000 0.00000 -0.00002 -0.00002 -2.08919 D88 2.15999 0.00000 0.00000 -0.00001 -0.00001 2.15999 D89 -2.16008 0.00000 0.00000 0.00008 0.00008 -2.15999 D90 2.03397 0.00000 0.00000 0.00004 0.00004 2.03401 D91 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D92 2.08916 0.00000 0.00000 0.00002 0.00002 2.08918 D93 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D94 -2.03401 0.00000 0.00000 0.00000 0.00000 -2.03401 D95 -0.79510 0.00000 0.00000 0.00010 0.00010 -0.79500 D96 1.39651 0.00000 0.00000 0.00005 0.00005 1.39656 D97 -2.81481 0.00000 0.00000 0.00010 0.00010 -2.81471 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001332 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-1.212480D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 -DE/DX = 0.0 ! ! R2 R(1,5) 1.098 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0987 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4244 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3929 -DE/DX = 0.0 ! ! R6 R(2,20) 2.5078 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3892 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0773 -DE/DX = 0.0 ! ! R9 R(3,13) 2.3157 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0773 -DE/DX = 0.0 ! ! R11 R(4,9) 1.3929 -DE/DX = 0.0 ! ! R12 R(4,10) 2.3155 -DE/DX = 0.0 ! ! R13 R(7,13) 2.5278 -DE/DX = 0.0 ! ! R14 R(8,10) 2.5278 -DE/DX = 0.0 ! ! R15 R(10,11) 1.3866 -DE/DX = 0.0 ! ! R16 R(10,15) 1.5151 -DE/DX = 0.0 ! ! R17 R(10,16) 1.0891 -DE/DX = 0.0 ! ! R18 R(11,12) 1.4078 -DE/DX = 0.0 ! ! R19 R(11,17) 1.0883 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3866 -DE/DX = 0.0 ! ! R21 R(12,18) 1.0883 -DE/DX = 0.0 ! ! R22 R(13,14) 1.5151 -DE/DX = 0.0 ! ! R23 R(13,19) 1.0891 -DE/DX = 0.0 ! ! R24 R(14,15) 1.5582 -DE/DX = 0.0 ! ! R25 R(14,20) 1.0955 -DE/DX = 0.0 ! ! R26 R(14,22) 1.0989 -DE/DX = 0.0 ! ! R27 R(15,21) 1.0989 -DE/DX = 0.0 ! ! R28 R(15,23) 1.0955 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.7855 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.8856 -DE/DX = 0.0 ! ! A3 A(2,1,9) 107.3895 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.0607 -DE/DX = 0.0 ! ! A5 A(5,1,9) 109.7885 -DE/DX = 0.0 ! ! A6 A(6,1,9) 109.8896 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.8804 -DE/DX = 0.0 ! ! A8 A(1,2,20) 87.6243 -DE/DX = 0.0 ! ! A9 A(3,2,20) 86.3902 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.9919 -DE/DX = 0.0 ! ! A11 A(2,3,7) 114.2765 -DE/DX = 0.0 ! ! A12 A(2,3,13) 106.8896 -DE/DX = 0.0 ! ! A13 A(4,3,7) 127.1165 -DE/DX = 0.0 ! ! A14 A(4,3,13) 106.8179 -DE/DX = 0.0 ! ! A15 A(3,4,8) 127.1113 -DE/DX = 0.0 ! ! A16 A(3,4,9) 108.9919 -DE/DX = 0.0 ! ! A17 A(3,4,10) 106.8146 -DE/DX = 0.0 ! ! A18 A(8,4,9) 114.2771 -DE/DX = 0.0 ! ! A19 A(9,4,10) 106.8876 -DE/DX = 0.0 ! ! A20 A(1,9,4) 106.8804 -DE/DX = 0.0 ! ! A21 A(4,10,11) 98.9768 -DE/DX = 0.0 ! ! A22 A(4,10,15) 93.7232 -DE/DX = 0.0 ! ! A23 A(4,10,16) 99.6515 -DE/DX = 0.0 ! ! A24 A(8,10,11) 90.6311 -DE/DX = 0.0 ! ! A25 A(8,10,15) 118.1828 -DE/DX = 0.0 ! ! A26 A(8,10,16) 83.1748 -DE/DX = 0.0 ! ! A27 A(11,10,15) 120.2491 -DE/DX = 0.0 ! ! A28 A(11,10,16) 119.222 -DE/DX = 0.0 ! ! A29 A(15,10,16) 115.5315 -DE/DX = 0.0 ! ! A30 A(10,11,12) 118.4531 -DE/DX = 0.0 ! ! A31 A(10,11,17) 120.2856 -DE/DX = 0.0 ! ! A32 A(12,11,17) 119.7784 -DE/DX = 0.0 ! ! A33 A(11,12,13) 118.4547 -DE/DX = 0.0 ! ! A34 A(11,12,18) 119.7787 -DE/DX = 0.0 ! ! A35 A(13,12,18) 120.2857 -DE/DX = 0.0 ! ! A36 A(3,13,12) 98.966 -DE/DX = 0.0 ! ! A37 A(3,13,14) 93.7225 -DE/DX = 0.0 ! ! A38 A(3,13,19) 99.6491 -DE/DX = 0.0 ! ! A39 A(7,13,12) 90.6175 -DE/DX = 0.0 ! ! A40 A(7,13,14) 118.1831 -DE/DX = 0.0 ! ! A41 A(7,13,19) 83.1748 -DE/DX = 0.0 ! ! A42 A(12,13,14) 120.2505 -DE/DX = 0.0 ! ! A43 A(12,13,19) 119.2234 -DE/DX = 0.0 ! ! A44 A(14,13,19) 115.5351 -DE/DX = 0.0 ! ! A45 A(13,14,15) 112.7309 -DE/DX = 0.0 ! ! A46 A(13,14,20) 109.4934 -DE/DX = 0.0 ! ! A47 A(13,14,22) 107.6861 -DE/DX = 0.0 ! ! A48 A(15,14,20) 111.6669 -DE/DX = 0.0 ! ! A49 A(15,14,22) 109.2774 -DE/DX = 0.0 ! ! A50 A(20,14,22) 105.6664 -DE/DX = 0.0 ! ! A51 A(10,15,14) 112.7301 -DE/DX = 0.0 ! ! A52 A(10,15,21) 107.6842 -DE/DX = 0.0 ! ! A53 A(10,15,23) 109.4929 -DE/DX = 0.0 ! ! A54 A(14,15,21) 109.2787 -DE/DX = 0.0 ! ! A55 A(14,15,23) 111.666 -DE/DX = 0.0 ! ! A56 A(21,15,23) 105.6695 -DE/DX = 0.0 ! ! A57 A(2,20,14) 111.5485 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 128.4256 -DE/DX = 0.0 ! ! D2 D(5,1,2,20) -146.0734 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -110.3917 -DE/DX = 0.0 ! ! D4 D(6,1,2,20) -24.8907 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) 9.1059 -DE/DX = 0.0 ! ! D6 D(9,1,2,20) 94.6069 -DE/DX = 0.0 ! ! D7 D(2,1,9,4) -9.0999 -DE/DX = 0.0 ! ! D8 D(5,1,9,4) -128.4176 -DE/DX = 0.0 ! ! D9 D(6,1,9,4) 110.3952 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -5.6931 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -154.4875 -DE/DX = 0.0 ! ! D12 D(1,2,3,13) 109.412 -DE/DX = 0.0 ! ! D13 D(20,2,3,4) -92.1069 -DE/DX = 0.0 ! ! D14 D(20,2,3,7) 119.0987 -DE/DX = 0.0 ! ! D15 D(20,2,3,13) 22.9981 -DE/DX = 0.0 ! ! D16 D(1,2,20,14) -102.4338 -DE/DX = 0.0 ! ! D17 D(3,2,20,14) 4.653 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) -143.6635 -DE/DX = 0.0 ! ! D19 D(2,3,4,9) 0.0099 -DE/DX = 0.0 ! ! D20 D(2,3,4,10) 115.1571 -DE/DX = 0.0 ! ! D21 D(7,3,4,8) 0.017 -DE/DX = 0.0 ! ! D22 D(7,3,4,9) 143.6905 -DE/DX = 0.0 ! ! D23 D(7,3,4,10) -101.1623 -DE/DX = 0.0 ! ! D24 D(13,3,4,8) 101.1851 -DE/DX = 0.0 ! ! D25 D(13,3,4,9) -115.1415 -DE/DX = 0.0 ! ! D26 D(13,3,4,10) 0.0057 -DE/DX = 0.0 ! ! D27 D(2,3,13,12) -173.0838 -DE/DX = 0.0 ! ! D28 D(2,3,13,14) -51.6605 -DE/DX = 0.0 ! ! D29 D(2,3,13,19) 65.0341 -DE/DX = 0.0 ! ! D30 D(4,3,13,12) -56.5276 -DE/DX = 0.0 ! ! D31 D(4,3,13,14) 64.8957 -DE/DX = 0.0 ! ! D32 D(4,3,13,19) -178.4097 -DE/DX = 0.0 ! ! D33 D(3,4,9,1) 5.6777 -DE/DX = 0.0 ! ! D34 D(8,4,9,1) 154.4636 -DE/DX = 0.0 ! ! D35 D(10,4,9,1) -109.4224 -DE/DX = 0.0 ! ! D36 D(3,4,10,11) 56.5167 -DE/DX = 0.0 ! ! D37 D(3,4,10,15) -64.9072 -DE/DX = 0.0 ! ! D38 D(3,4,10,16) 178.4013 -DE/DX = 0.0 ! ! D39 D(9,4,10,11) 173.0702 -DE/DX = 0.0 ! ! D40 D(9,4,10,15) 51.6463 -DE/DX = 0.0 ! ! D41 D(9,4,10,16) -65.0452 -DE/DX = 0.0 ! ! D42 D(4,10,11,12) -65.2463 -DE/DX = 0.0 ! ! D43 D(4,10,11,17) 100.8339 -DE/DX = 0.0 ! ! D44 D(8,10,11,12) -89.1473 -DE/DX = 0.0 ! ! D45 D(8,10,11,17) 76.9329 -DE/DX = 0.0 ! ! D46 D(15,10,11,12) 34.4384 -DE/DX = 0.0 ! ! D47 D(15,10,11,17) -159.4815 -DE/DX = 0.0 ! ! D48 D(16,10,11,12) -171.6767 -DE/DX = 0.0 ! ! D49 D(16,10,11,17) -5.5965 -DE/DX = 0.0 ! ! D50 D(4,10,15,14) 70.032 -DE/DX = 0.0 ! ! D51 D(4,10,15,21) -169.3516 -DE/DX = 0.0 ! ! D52 D(4,10,15,23) -54.9216 -DE/DX = 0.0 ! ! D53 D(8,10,15,14) 76.4665 -DE/DX = 0.0 ! ! D54 D(8,10,15,21) -162.9171 -DE/DX = 0.0 ! ! D55 D(8,10,15,23) -48.487 -DE/DX = 0.0 ! ! D56 D(11,10,15,14) -32.6159 -DE/DX = 0.0 ! ! D57 D(11,10,15,21) 88.0005 -DE/DX = 0.0 ! ! D58 D(11,10,15,23) -157.5694 -DE/DX = 0.0 ! ! D59 D(16,10,15,14) 172.5809 -DE/DX = 0.0 ! ! D60 D(16,10,15,21) -66.8027 -DE/DX = 0.0 ! ! D61 D(16,10,15,23) 47.6274 -DE/DX = 0.0 ! ! D62 D(10,11,12,13) -0.0084 -DE/DX = 0.0 ! ! D63 D(10,11,12,18) 166.1537 -DE/DX = 0.0 ! ! D64 D(17,11,12,13) -166.161 -DE/DX = 0.0 ! ! D65 D(17,11,12,18) 0.0011 -DE/DX = 0.0 ! ! D66 D(11,12,13,3) 65.251 -DE/DX = 0.0 ! ! D67 D(11,12,13,7) 89.1505 -DE/DX = 0.0 ! ! D68 D(11,12,13,14) -34.4264 -DE/DX = 0.0 ! ! D69 D(11,12,13,19) 171.6722 -DE/DX = 0.0 ! ! D70 D(18,12,13,3) -100.8386 -DE/DX = 0.0 ! ! D71 D(18,12,13,7) -76.9391 -DE/DX = 0.0 ! ! D72 D(18,12,13,14) 159.4839 -DE/DX = 0.0 ! ! D73 D(18,12,13,19) 5.5825 -DE/DX = 0.0 ! ! D74 D(3,13,14,15) -70.0209 -DE/DX = 0.0 ! ! D75 D(3,13,14,20) 54.9348 -DE/DX = 0.0 ! ! D76 D(3,13,14,22) 169.3625 -DE/DX = 0.0 ! ! D77 D(7,13,14,15) -76.4507 -DE/DX = 0.0 ! ! D78 D(7,13,14,20) 48.505 -DE/DX = 0.0 ! ! D79 D(7,13,14,22) 162.9326 -DE/DX = 0.0 ! ! D80 D(12,13,14,15) 32.6141 -DE/DX = 0.0 ! ! D81 D(12,13,14,20) 157.5698 -DE/DX = 0.0 ! ! D82 D(12,13,14,22) -88.0025 -DE/DX = 0.0 ! ! D83 D(19,13,14,15) -172.5674 -DE/DX = 0.0 ! ! D84 D(19,13,14,20) -47.6117 -DE/DX = 0.0 ! ! D85 D(19,13,14,22) 66.816 -DE/DX = 0.0 ! ! D86 D(13,14,15,10) -0.0013 -DE/DX = 0.0 ! ! D87 D(13,14,15,21) -119.7005 -DE/DX = 0.0 ! ! D88 D(13,14,15,23) 123.7586 -DE/DX = 0.0 ! ! D89 D(20,14,15,10) -123.7632 -DE/DX = 0.0 ! ! D90 D(20,14,15,21) 116.5377 -DE/DX = 0.0 ! ! D91 D(20,14,15,23) -0.0033 -DE/DX = 0.0 ! ! D92 D(22,14,15,10) 119.6999 -DE/DX = 0.0 ! ! D93 D(22,14,15,21) 0.0008 -DE/DX = 0.0 ! ! D94 D(22,14,15,23) -116.5402 -DE/DX = 0.0 ! ! D95 D(13,14,20,2) -45.5559 -DE/DX = 0.0 ! ! D96 D(15,14,20,2) 80.0139 -DE/DX = 0.0 ! ! D97 D(22,14,20,2) -161.2768 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RB3LYP|6-31G(d)|C9H12O2|NW1315|20- Mar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-2.190448356,-0.2632467229,-0.0 242960057|O,-1.579324606,-1.4106397546,-0.6066475812|C,-0.4921227107,- 0.9566207983,-1.3496045384|C,-0.4923233066,0.4326051768,-1.3485421445| H,-3.2661960723,-0.2631955228,-0.2441685414|H,-2.0278819906,-0.2641962 78,1.0622792903|H,-0.2077947431,-1.6060199348,-2.1607335742|H,-0.20839 92193,1.083261233,-2.1588327271|O,-1.5795715392,0.8851901735,-0.604674 3125|C,1.4177091857,1.1018463889,-0.2235672286|C,2.3641629421,0.441849 0767,-0.9925391447|C,2.3642979597,-0.9659092491,-0.9935431408|C,1.4181 082095,-1.6272111764,-0.2253953559|C,0.9644198965,-1.0427243542,1.0967 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FESTINA LENTE! - IMPERATOR AUGUSTUS Job cpu time: 0 days 0 hours 45 minutes 25.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 18:19:32 2018.