Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8448. 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. 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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 14-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO \excersise2_TS_bernyTS_exo_opt_pm6_trial1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------- excersise2_TS_bernyTS_exo_opt_pm6_trial1 ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.29102 0.88228 -0.01155 C -2.2898 -0.54688 -0.01007 C -1.39655 -1.19386 0.80371 C -0.96076 -0.59904 2.11711 C -0.96176 0.94135 2.11536 C -1.39919 1.53267 0.80093 H -2.86305 1.40693 -0.77028 H -2.86092 -1.07413 -0.7676 H -1.22356 -2.26674 0.71283 H -1.65674 -0.96922 2.8997 H -1.6579 1.31237 2.89747 H -1.22768 2.60551 0.70747 H 0.03754 1.33204 2.39446 H 0.03902 -0.98776 2.39776 C 2.11405 0.17031 1.03505 C 0.37585 0.85803 -0.31364 C 0.37606 -0.52111 -0.31221 H 1.99821 0.17135 2.12626 H 0.04671 1.60498 -1.00816 H 0.04807 -1.2695 -1.00574 H 3.14684 0.17022 0.66174 O 1.43338 -0.99529 0.49552 O 1.43288 1.33446 0.49296 Add virtual bond connecting atoms C16 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C17 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms H18 and H13 Dist= 4.34D+00. Add virtual bond connecting atoms H18 and H14 Dist= 4.33D+00. Add virtual bond connecting atoms H19 and C6 Dist= 4.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4292 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3706 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3707 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0854 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5062 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0905 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.2 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5404 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1108 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1088 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5062 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1108 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1087 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0905 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.2019 calculate D2E/DX2 analytically ! ! R17 R(6,19) 2.317 calculate D2E/DX2 analytically ! ! R18 R(13,18) 2.2942 calculate D2E/DX2 analytically ! ! R19 R(14,18) 2.2925 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0973 calculate D2E/DX2 analytically ! ! R21 R(15,21) 1.0982 calculate D2E/DX2 analytically ! ! R22 R(15,22) 1.4536 calculate D2E/DX2 analytically ! ! R23 R(15,23) 1.4537 calculate D2E/DX2 analytically ! ! R24 R(16,17) 1.3791 calculate D2E/DX2 analytically ! ! R25 R(16,19) 1.0717 calculate D2E/DX2 analytically ! ! R26 R(16,23) 1.4124 calculate D2E/DX2 analytically ! ! R27 R(17,20) 1.0717 calculate D2E/DX2 analytically ! ! R28 R(17,22) 1.4125 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.253 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.9818 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.8657 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.2416 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.9863 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.8712 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.3222 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 121.2168 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 94.5652 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 114.5375 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 95.0726 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 97.5137 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 113.1866 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 107.5444 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 110.0679 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.4903 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 110.5767 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.6525 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 113.1889 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.4882 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 110.5803 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 107.5354 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 110.0664 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.6591 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 121.3317 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 121.2246 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 94.5363 calculate D2E/DX2 analytically ! ! A28 A(1,6,19) 87.5936 calculate D2E/DX2 analytically ! ! A29 A(5,6,12) 114.5416 calculate D2E/DX2 analytically ! ! A30 A(5,6,16) 95.0102 calculate D2E/DX2 analytically ! ! A31 A(5,6,19) 120.8224 calculate D2E/DX2 analytically ! ! A32 A(12,6,16) 97.5421 calculate D2E/DX2 analytically ! ! A33 A(12,6,19) 78.7099 calculate D2E/DX2 analytically ! ! A34 A(5,13,18) 124.2359 calculate D2E/DX2 analytically ! ! A35 A(4,14,18) 124.2874 calculate D2E/DX2 analytically ! ! A36 A(18,15,21) 115.9324 calculate D2E/DX2 analytically ! ! A37 A(18,15,22) 108.6884 calculate D2E/DX2 analytically ! ! A38 A(18,15,23) 108.7003 calculate D2E/DX2 analytically ! ! A39 A(21,15,22) 108.3085 calculate D2E/DX2 analytically ! ! A40 A(21,15,23) 108.299 calculate D2E/DX2 analytically ! ! A41 A(22,15,23) 106.5187 calculate D2E/DX2 analytically ! ! A42 A(6,16,17) 107.8175 calculate D2E/DX2 analytically ! ! A43 A(6,16,23) 102.1744 calculate D2E/DX2 analytically ! ! A44 A(17,16,19) 134.2401 calculate D2E/DX2 analytically ! ! A45 A(17,16,23) 109.6707 calculate D2E/DX2 analytically ! ! A46 A(19,16,23) 111.3968 calculate D2E/DX2 analytically ! ! A47 A(3,17,16) 107.8306 calculate D2E/DX2 analytically ! ! A48 A(3,17,20) 82.4223 calculate D2E/DX2 analytically ! ! A49 A(3,17,22) 102.1462 calculate D2E/DX2 analytically ! ! A50 A(16,17,20) 134.2322 calculate D2E/DX2 analytically ! ! A51 A(16,17,22) 109.6579 calculate D2E/DX2 analytically ! ! A52 A(20,17,22) 111.3889 calculate D2E/DX2 analytically ! ! A53 A(13,18,14) 60.7641 calculate D2E/DX2 analytically ! ! A54 A(13,18,15) 101.943 calculate D2E/DX2 analytically ! ! A55 A(14,18,15) 101.9756 calculate D2E/DX2 analytically ! ! A56 A(15,22,17) 107.0718 calculate D2E/DX2 analytically ! ! A57 A(15,23,16) 107.0686 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0115 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.356 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.3408 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0037 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -31.7404 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 168.5943 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) 66.9365 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,19) 93.3453 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 159.2307 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) -0.4345 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,16) -102.0924 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,19) -75.6836 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 31.7791 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) -168.6291 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,17) -66.9883 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,4) -159.2003 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,9) 0.3915 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,17) 102.0324 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -30.3273 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,10) 90.7429 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,14) -154.6277 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,5) 168.8094 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,10) -70.1204 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,14) 44.5091 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,5) 68.158 calculate D2E/DX2 analytically ! ! D26 D(17,3,4,10) -170.7718 calculate D2E/DX2 analytically ! ! D27 D(17,3,4,14) -56.1423 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,16) 58.4094 calculate D2E/DX2 analytically ! ! D29 D(2,3,17,20) -75.732 calculate D2E/DX2 analytically ! ! D30 D(2,3,17,22) 173.9212 calculate D2E/DX2 analytically ! ! D31 D(4,3,17,16) -63.6395 calculate D2E/DX2 analytically ! ! D32 D(4,3,17,20) 162.2191 calculate D2E/DX2 analytically ! ! D33 D(4,3,17,22) 51.8722 calculate D2E/DX2 analytically ! ! D34 D(9,3,17,16) -179.2493 calculate D2E/DX2 analytically ! ! D35 D(9,3,17,20) 46.6093 calculate D2E/DX2 analytically ! ! D36 D(9,3,17,22) -63.7376 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 0.0381 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,11) 119.9911 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,13) -123.9871 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,6) -119.9263 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,11) 0.0267 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,13) 116.0485 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,6) 124.0608 calculate D2E/DX2 analytically ! ! D44 D(14,4,5,11) -115.9862 calculate D2E/DX2 analytically ! ! D45 D(14,4,5,13) 0.0356 calculate D2E/DX2 analytically ! ! D46 D(3,4,14,18) 101.1713 calculate D2E/DX2 analytically ! ! D47 D(5,4,14,18) -24.6235 calculate D2E/DX2 analytically ! ! D48 D(10,4,14,18) -143.0022 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,1) 30.2589 calculate D2E/DX2 analytically ! ! D50 D(4,5,6,12) -168.8084 calculate D2E/DX2 analytically ! ! D51 D(4,5,6,16) -68.1547 calculate D2E/DX2 analytically ! ! D52 D(4,5,6,19) -77.5583 calculate D2E/DX2 analytically ! ! D53 D(11,5,6,1) -90.8038 calculate D2E/DX2 analytically ! ! D54 D(11,5,6,12) 70.1289 calculate D2E/DX2 analytically ! ! D55 D(11,5,6,16) 170.7826 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,19) 161.3789 calculate D2E/DX2 analytically ! ! D57 D(13,5,6,1) 154.5645 calculate D2E/DX2 analytically ! ! D58 D(13,5,6,12) -44.5027 calculate D2E/DX2 analytically ! ! D59 D(13,5,6,16) 56.151 calculate D2E/DX2 analytically ! ! D60 D(13,5,6,19) 46.7473 calculate D2E/DX2 analytically ! ! D61 D(4,5,13,18) 24.5294 calculate D2E/DX2 analytically ! ! D62 D(6,5,13,18) -101.27 calculate D2E/DX2 analytically ! ! D63 D(11,5,13,18) 142.9112 calculate D2E/DX2 analytically ! ! D64 D(1,6,16,17) -58.3479 calculate D2E/DX2 analytically ! ! D65 D(1,6,16,23) -173.8818 calculate D2E/DX2 analytically ! ! D66 D(5,6,16,17) 63.6969 calculate D2E/DX2 analytically ! ! D67 D(5,6,16,23) -51.837 calculate D2E/DX2 analytically ! ! D68 D(12,6,16,17) 179.3038 calculate D2E/DX2 analytically ! ! D69 D(12,6,16,23) 63.7698 calculate D2E/DX2 analytically ! ! D70 D(5,13,18,14) -26.8081 calculate D2E/DX2 analytically ! ! D71 D(5,13,18,15) 70.3529 calculate D2E/DX2 analytically ! ! D72 D(4,14,18,13) 26.8527 calculate D2E/DX2 analytically ! ! D73 D(4,14,18,15) -70.2532 calculate D2E/DX2 analytically ! ! D74 D(21,15,18,13) 148.853 calculate D2E/DX2 analytically ! ! D75 D(21,15,18,14) -148.8866 calculate D2E/DX2 analytically ! ! D76 D(22,15,18,13) -88.923 calculate D2E/DX2 analytically ! ! D77 D(22,15,18,14) -26.6626 calculate D2E/DX2 analytically ! ! D78 D(23,15,18,13) 26.6321 calculate D2E/DX2 analytically ! ! D79 D(23,15,18,14) 88.8925 calculate D2E/DX2 analytically ! ! D80 D(18,15,22,17) 115.8792 calculate D2E/DX2 analytically ! ! D81 D(21,15,22,17) -117.3804 calculate D2E/DX2 analytically ! ! D82 D(23,15,22,17) -1.0796 calculate D2E/DX2 analytically ! ! D83 D(18,15,23,16) -115.8709 calculate D2E/DX2 analytically ! ! D84 D(21,15,23,16) 117.3873 calculate D2E/DX2 analytically ! ! D85 D(22,15,23,16) 1.0801 calculate D2E/DX2 analytically ! ! D86 D(6,16,17,3) -0.0314 calculate D2E/DX2 analytically ! ! D87 D(6,16,17,20) 96.8501 calculate D2E/DX2 analytically ! ! D88 D(6,16,17,22) -110.4946 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,3) -96.7997 calculate D2E/DX2 analytically ! ! D90 D(19,16,17,20) 0.0818 calculate D2E/DX2 analytically ! ! D91 D(19,16,17,22) 152.7371 calculate D2E/DX2 analytically ! ! D92 D(23,16,17,3) 110.4641 calculate D2E/DX2 analytically ! ! D93 D(23,16,17,20) -152.6544 calculate D2E/DX2 analytically ! ! D94 D(23,16,17,22) 0.0009 calculate D2E/DX2 analytically ! ! D95 D(6,16,23,15) 113.4897 calculate D2E/DX2 analytically ! ! D96 D(17,16,23,15) -0.6866 calculate D2E/DX2 analytically ! ! D97 D(19,16,23,15) -160.0477 calculate D2E/DX2 analytically ! ! D98 D(3,17,22,15) -113.4871 calculate D2E/DX2 analytically ! ! D99 D(16,17,22,15) 0.6852 calculate D2E/DX2 analytically ! ! D100 D(20,17,22,15) 159.9854 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.291022 0.882277 -0.011550 2 6 0 -2.289799 -0.546883 -0.010072 3 6 0 -1.396550 -1.193861 0.803710 4 6 0 -0.960757 -0.599036 2.117111 5 6 0 -0.961764 0.941350 2.115360 6 6 0 -1.399195 1.532668 0.800934 7 1 0 -2.863054 1.406926 -0.770280 8 1 0 -2.860925 -1.074126 -0.767605 9 1 0 -1.223562 -2.266738 0.712829 10 1 0 -1.656739 -0.969216 2.899697 11 1 0 -1.657902 1.312374 2.897469 12 1 0 -1.227680 2.605505 0.707465 13 1 0 0.037537 1.332039 2.394459 14 1 0 0.039019 -0.987762 2.397756 15 6 0 2.114046 0.170307 1.035054 16 6 0 0.375853 0.858029 -0.313642 17 6 0 0.376055 -0.521113 -0.312210 18 1 0 1.998214 0.171345 2.126261 19 1 0 0.046707 1.604978 -1.008162 20 1 0 0.048074 -1.269496 -1.005741 21 1 0 3.146842 0.170220 0.661735 22 8 0 1.433377 -0.995294 0.495519 23 8 0 1.432882 1.334457 0.492956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429161 0.000000 3 C 2.403139 1.370662 0.000000 4 C 2.914634 2.508781 1.506239 0.000000 5 C 2.508817 2.914786 2.543342 1.540387 0.000000 6 C 1.370582 2.403214 2.726532 2.543366 1.506227 7 H 1.085425 2.173455 3.375229 3.997455 3.486916 8 H 2.173458 1.085369 2.151223 3.486823 3.997555 9 H 3.403012 2.148802 1.090527 2.195975 3.511048 10 H 3.507948 3.007638 2.123988 1.110795 2.179091 11 H 3.008025 3.508550 3.276178 2.179096 1.110838 12 H 2.148766 3.403014 3.804335 3.511044 2.195972 13 H 3.378365 3.837787 3.311685 2.191475 1.108664 14 H 3.838084 3.378669 2.155068 1.108793 2.191526 15 C 4.583329 4.582630 3.773428 3.349201 3.349952 16 C 2.684040 3.028470 2.932600 3.133389 2.774205 17 C 3.028729 2.683045 2.199999 2.773939 3.133952 18 H 4.844915 4.844257 3.890675 3.057627 3.058512 19 H 2.642065 3.329557 3.633094 3.954743 3.348702 20 H 3.330152 2.641813 2.316629 3.349546 3.955867 21 H 5.525460 5.524729 4.745870 4.425183 4.425868 22 O 4.201612 3.784010 2.853576 2.918640 3.480111 23 O 3.785030 4.201289 3.807183 3.479336 2.919085 6 7 8 9 10 6 C 0.000000 7 H 2.151141 0.000000 8 H 3.375255 2.481054 0.000000 9 H 3.804484 4.287581 2.508977 0.000000 10 H 3.275753 4.535414 3.861369 2.579457 0.000000 11 H 2.123892 3.861828 4.536013 4.215607 2.281591 12 H 1.090474 2.508938 4.287541 4.872248 4.215282 13 H 2.154941 4.293554 4.918268 4.167667 2.902001 14 H 3.312230 4.918639 4.293791 2.463508 1.768582 15 C 3.775408 5.436909 5.435856 4.145195 4.358237 16 C 2.201866 3.316674 3.796846 3.657313 4.218507 17 C 2.934045 3.797234 3.315305 2.580055 3.827453 18 H 3.892567 5.792110 5.791104 4.280406 3.906119 19 H 2.317043 2.926179 3.961034 4.423299 4.979916 20 H 3.634664 3.961482 2.925261 2.359032 4.271885 21 H 4.747851 6.300711 6.299577 5.004179 5.420441 22 O 3.808849 5.082541 4.476910 2.953493 3.915299 23 O 2.855661 4.478402 5.082034 4.480362 4.543685 11 12 13 14 15 11 H 0.000000 12 H 2.579418 0.000000 13 H 1.768592 2.463420 0.000000 14 H 2.901703 4.168114 2.319804 0.000000 15 C 4.358956 4.147847 2.740345 2.739310 0.000000 16 C 3.828031 2.582179 2.770010 3.297284 2.305050 17 C 4.219087 3.658886 3.297700 2.770428 2.305167 18 H 3.906903 4.283049 2.294209 2.292528 1.097338 19 H 4.271447 2.359765 3.413563 4.280495 3.241435 20 H 4.981110 4.424732 4.281291 3.415150 3.241314 21 H 5.421124 5.006910 3.744320 3.743428 1.098196 22 O 4.544304 4.482399 3.312223 2.358558 1.453628 23 O 3.916008 2.956377 2.358539 3.311166 1.453651 16 17 18 19 20 16 C 0.000000 17 C 1.379143 0.000000 18 H 3.009438 3.009491 0.000000 19 H 1.071741 2.261213 3.960845 0.000000 20 H 2.261151 1.071743 3.960872 2.874475 0.000000 21 H 3.017088 3.017246 1.861232 3.802358 3.802055 22 O 2.282083 1.412517 2.083124 3.308372 2.061076 23 O 1.412407 2.282173 2.083294 2.061072 3.308226 21 22 23 21 H 0.000000 22 O 2.078945 0.000000 23 O 2.078844 2.329752 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 2.024654 -0.712865 -0.700597 2 6 0 2.023431 0.716295 -0.699119 3 6 0 1.130182 1.363273 0.114663 4 6 0 0.694389 0.768448 1.428064 5 6 0 0.695396 -0.771938 1.426313 6 6 0 1.132827 -1.363256 0.111887 7 1 0 2.596686 -1.237514 -1.459327 8 1 0 2.594557 1.243538 -1.456652 9 1 0 0.957194 2.436150 0.023782 10 1 0 1.390371 1.138628 2.210650 11 1 0 1.391534 -1.142962 2.208422 12 1 0 0.961312 -2.436093 0.018418 13 1 0 -0.303905 -1.162627 1.705412 14 1 0 -0.305387 1.157174 1.708709 15 6 0 -2.380414 -0.000895 0.346007 16 6 0 -0.642221 -0.688617 -1.002689 17 6 0 -0.642423 0.690525 -1.001257 18 1 0 -2.264582 -0.001933 1.437214 19 1 0 -0.313075 -1.435566 -1.697209 20 1 0 -0.314442 1.438908 -1.694788 21 1 0 -3.413210 -0.000808 -0.027312 22 8 0 -1.699745 1.164706 -0.193528 23 8 0 -1.699250 -1.165045 -0.196091 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9005568 1.0914795 1.0146776 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1203411976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.791508841479E-02 A.U. after 18 cycles NFock= 17 Conv=0.24D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.42D-04 Max=7.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.50D-04 Max=2.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.20D-05 Max=4.88D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.67D-06 Max=8.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.55D-06 Max=1.75D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.52D-07 Max=3.82D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=8.09D-08 Max=1.04D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.33D-08 Max=1.06D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.93D-09 Max=1.43D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17262 -1.08435 -1.06299 -0.97338 -0.94832 Alpha occ. eigenvalues -- -0.94731 -0.87425 -0.80671 -0.78756 -0.76306 Alpha occ. eigenvalues -- -0.65839 -0.64659 -0.62575 -0.59776 -0.57429 Alpha occ. eigenvalues -- -0.57103 -0.55776 -0.52676 -0.50686 -0.50198 Alpha occ. eigenvalues -- -0.48979 -0.48867 -0.47546 -0.46290 -0.43243 Alpha occ. eigenvalues -- -0.42551 -0.42227 -0.39437 -0.31125 -0.30380 Alpha virt. eigenvalues -- 0.01589 0.01752 0.05808 0.07790 0.08448 Alpha virt. eigenvalues -- 0.10752 0.15036 0.15316 0.15870 0.16920 Alpha virt. eigenvalues -- 0.17711 0.17762 0.18338 0.18445 0.19849 Alpha virt. eigenvalues -- 0.20441 0.20840 0.20866 0.21621 0.21745 Alpha virt. eigenvalues -- 0.22332 0.23067 0.23403 0.23764 0.23980 Alpha virt. eigenvalues -- 0.24100 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.203669 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.204001 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.085667 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257379 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.257317 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.086041 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858188 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858162 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.869416 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861728 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861736 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869412 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.856447 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.856452 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.792752 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.999746 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.999653 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.875454 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.815671 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.815704 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.872202 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.421688 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.421514 Mulliken charges: 1 1 C -0.203669 2 C -0.204001 3 C -0.085667 4 C -0.257379 5 C -0.257317 6 C -0.086041 7 H 0.141812 8 H 0.141838 9 H 0.130584 10 H 0.138272 11 H 0.138264 12 H 0.130588 13 H 0.143553 14 H 0.143548 15 C 0.207248 16 C 0.000254 17 C 0.000347 18 H 0.124546 19 H 0.184329 20 H 0.184296 21 H 0.127798 22 O -0.421688 23 O -0.421514 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.061857 2 C -0.062163 3 C 0.044917 4 C 0.024440 5 C 0.024501 6 C 0.044547 15 C 0.459591 16 C 0.184583 17 C 0.184644 22 O -0.421688 23 O -0.421514 APT charges: 1 1 C -0.203669 2 C -0.204001 3 C -0.085667 4 C -0.257379 5 C -0.257317 6 C -0.086041 7 H 0.141812 8 H 0.141838 9 H 0.130584 10 H 0.138272 11 H 0.138264 12 H 0.130588 13 H 0.143553 14 H 0.143548 15 C 0.207248 16 C 0.000254 17 C 0.000347 18 H 0.124546 19 H 0.184329 20 H 0.184296 21 H 0.127798 22 O -0.421688 23 O -0.421514 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.061857 2 C -0.062163 3 C 0.044917 4 C 0.024440 5 C 0.024501 6 C 0.044547 15 C 0.459591 16 C 0.184583 17 C 0.184644 22 O -0.421688 23 O -0.421514 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1902 Y= -0.0007 Z= 0.2605 Tot= 0.3226 N-N= 3.831203411976D+02 E-N=-6.899135015471D+02 KE=-3.755465563274D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.167 0.032 82.581 -16.811 0.023 46.089 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 0.000016806 -0.000000665 -0.000001978 2 6 0.000033350 0.000024561 0.000035059 3 6 -0.015560067 -0.005913852 0.009723387 4 6 0.000048612 0.000086823 0.000040724 5 6 -0.000036051 -0.000081973 0.000028462 6 6 -0.015490962 0.005865753 0.009693386 7 1 0.000006538 -0.000002144 -0.000000072 8 1 -0.000001693 -0.000007968 -0.000010663 9 1 0.000000231 0.000008435 0.000006970 10 1 -0.000003414 -0.000009673 -0.000006079 11 1 0.000014617 0.000002330 -0.000005444 12 1 -0.000002528 -0.000000696 0.000004119 13 1 0.000030396 0.000000228 -0.000008799 14 1 -0.000026801 0.000018477 -0.000027351 15 6 -0.000041971 -0.000004738 0.000005885 16 6 0.015481619 -0.005849854 -0.009763819 17 6 0.015529107 0.005878084 -0.009728658 18 1 0.000001801 0.000010112 -0.000009008 19 1 -0.000009257 0.000008667 0.000018854 20 1 -0.000009329 -0.000013836 -0.000002438 21 1 -0.000004370 -0.000005256 0.000002577 22 8 0.000026288 -0.000014321 -0.000009244 23 8 -0.000002923 0.000001504 0.000014131 ------------------------------------------------------------------- Cartesian Forces: Max 0.015560067 RMS 0.004630693 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017038965 RMS 0.001737672 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 --- -0.03317 0.00149 0.00165 0.00170 0.00480 Eigenvalues --- 0.00674 0.00928 0.00991 0.01130 0.01341 Eigenvalues --- 0.01516 0.01580 0.01704 0.01817 0.01976 Eigenvalues --- 0.02207 0.02263 0.02446 0.02898 0.02945 Eigenvalues --- 0.03089 0.03438 0.03842 0.03919 0.04359 Eigenvalues --- 0.04521 0.04742 0.05058 0.05237 0.05431 Eigenvalues --- 0.05775 0.05904 0.06434 0.07575 0.09395 Eigenvalues --- 0.10108 0.10249 0.10559 0.12727 0.15700 Eigenvalues --- 0.18432 0.20121 0.22240 0.22777 0.23209 Eigenvalues --- 0.23583 0.24251 0.24979 0.26106 0.26339 Eigenvalues --- 0.26477 0.26628 0.27671 0.28295 0.29268 Eigenvalues --- 0.30101 0.32672 0.32796 0.35902 0.39732 Eigenvalues --- 0.51359 0.53204 0.61238 Eigenvectors required to have negative eigenvalues: R8 R16 D91 D93 D89 1 -0.53790 -0.48925 -0.23100 0.19592 -0.18526 D97 D87 D100 R17 D13 1 0.18194 0.16397 -0.15203 -0.14237 0.12024 RFO step: Lambda0=9.209244736D-03 Lambda=-3.18118017D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.965 Iteration 1 RMS(Cart)= 0.02731753 RMS(Int)= 0.00168940 Iteration 2 RMS(Cart)= 0.00135544 RMS(Int)= 0.00092762 Iteration 3 RMS(Cart)= 0.00000300 RMS(Int)= 0.00092761 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00092761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70072 0.00129 0.00000 -0.04116 -0.04035 2.66037 R2 2.59002 0.00055 0.00000 0.03459 0.03521 2.62523 R3 2.05116 0.00000 0.00000 -0.00034 -0.00034 2.05082 R4 2.59018 0.00064 0.00000 0.03435 0.03448 2.62466 R5 2.05105 0.00001 0.00000 -0.00026 -0.00026 2.05079 R6 2.84638 0.00013 0.00000 0.00381 0.00409 2.85047 R7 2.06080 -0.00001 0.00000 -0.00117 -0.00117 2.05962 R8 4.15740 0.01704 0.00000 -0.14671 -0.14732 4.01007 R9 2.91091 0.00028 0.00000 0.00094 0.00061 2.91152 R10 2.09910 0.00000 0.00000 -0.00188 -0.00188 2.09722 R11 2.09531 0.00109 0.00000 -0.00030 -0.00012 2.09520 R12 2.84636 0.00060 0.00000 0.00425 0.00406 2.85042 R13 2.09918 -0.00001 0.00000 -0.00204 -0.00204 2.09714 R14 2.09507 0.00063 0.00000 -0.00001 0.00016 2.09523 R15 2.06070 0.00000 0.00000 -0.00106 -0.00106 2.05964 R16 4.16092 0.01202 0.00000 -0.15554 -0.15651 4.00442 R17 4.37858 0.00567 0.00000 0.06277 0.06271 4.44128 R18 4.33543 0.00133 0.00000 -0.03714 -0.03663 4.29879 R19 4.33225 0.00163 0.00000 -0.03529 -0.03477 4.29748 R20 2.07367 0.00119 0.00000 0.00142 0.00167 2.07534 R21 2.07529 0.00000 0.00000 0.00040 0.00040 2.07569 R22 2.74696 -0.00062 0.00000 -0.00265 -0.00350 2.74346 R23 2.74700 -0.00057 0.00000 -0.00308 -0.00392 2.74308 R24 2.60620 -0.00205 0.00000 0.03767 0.03770 2.64390 R25 2.02530 -0.00118 0.00000 0.00059 0.00150 2.02680 R26 2.66906 -0.00041 0.00000 0.00180 0.00182 2.67088 R27 2.02530 0.00001 0.00000 0.00396 0.00396 2.02927 R28 2.66927 -0.00093 0.00000 0.00031 0.00040 2.66967 A1 2.06390 0.00022 0.00000 -0.00825 -0.00873 2.05517 A2 2.07662 -0.00010 0.00000 0.02050 0.02072 2.09734 A3 2.12696 -0.00009 0.00000 -0.01164 -0.01136 2.11559 A4 2.06370 0.00032 0.00000 -0.00821 -0.00920 2.05451 A5 2.07670 -0.00013 0.00000 0.02054 0.02106 2.09776 A6 2.12705 -0.00019 0.00000 -0.01167 -0.01123 2.11582 A7 2.11747 -0.00040 0.00000 -0.02179 -0.02407 2.09340 A8 2.11563 0.00024 0.00000 -0.00906 -0.00946 2.10617 A9 1.65047 0.00053 0.00000 0.02758 0.02792 1.67839 A10 1.99906 0.00028 0.00000 0.00333 0.00210 2.00116 A11 1.65933 -0.00071 0.00000 0.04407 0.04489 1.70422 A12 1.70193 -0.00023 0.00000 0.00917 0.00888 1.71082 A13 1.97548 0.00033 0.00000 -0.00971 -0.01000 1.96548 A14 1.87700 -0.00027 0.00000 0.00686 0.00677 1.88377 A15 1.92105 0.00024 0.00000 -0.00383 -0.00326 1.91779 A16 1.91097 -0.00033 0.00000 0.00218 0.00229 1.91325 A17 1.92993 -0.00029 0.00000 0.00153 0.00114 1.93107 A18 1.84398 0.00030 0.00000 0.00414 0.00420 1.84818 A19 1.97552 0.00063 0.00000 -0.00948 -0.01009 1.96543 A20 1.91093 -0.00039 0.00000 0.00237 0.00248 1.91341 A21 1.92999 -0.00036 0.00000 0.00094 0.00082 1.93081 A22 1.87685 -0.00008 0.00000 0.00742 0.00761 1.88446 A23 1.92102 -0.00008 0.00000 -0.00386 -0.00343 1.91760 A24 1.84410 0.00026 0.00000 0.00376 0.00375 1.84785 A25 2.11764 -0.00065 0.00000 -0.02212 -0.02444 2.09320 A26 2.11577 0.00040 0.00000 -0.00913 -0.00982 2.10595 A27 1.64997 0.00076 0.00000 0.02920 0.02946 1.67943 A28 1.52880 0.00142 0.00000 0.02629 0.02793 1.55673 A29 1.99913 0.00036 0.00000 0.00336 0.00236 2.00149 A30 1.65824 -0.00071 0.00000 0.04495 0.04629 1.70453 A31 2.10875 -0.00182 0.00000 0.04617 0.04481 2.15355 A32 1.70243 -0.00042 0.00000 0.00794 0.00723 1.70966 A33 1.37375 0.00020 0.00000 0.00669 0.00712 1.38086 A34 2.16833 0.00067 0.00000 -0.02308 -0.02369 2.14464 A35 2.16922 0.00036 0.00000 -0.02399 -0.02443 2.14480 A36 2.02340 0.00032 0.00000 -0.00216 -0.00203 2.02137 A37 1.89697 0.00037 0.00000 0.00249 0.00256 1.89953 A38 1.89718 -0.00091 0.00000 0.00052 0.00073 1.89791 A39 1.89034 -0.00052 0.00000 -0.00226 -0.00229 1.88805 A40 1.89017 0.00032 0.00000 -0.00114 -0.00127 1.88890 A41 1.85910 0.00044 0.00000 0.00300 0.00269 1.86179 A42 1.88177 0.00108 0.00000 0.00171 0.00113 1.88290 A43 1.78328 -0.00098 0.00000 0.00440 0.00404 1.78731 A44 2.34293 0.00090 0.00000 -0.03541 -0.03903 2.30390 A45 1.91411 0.00016 0.00000 -0.00848 -0.00874 1.90537 A46 1.94424 -0.00010 0.00000 -0.00787 -0.01240 1.93184 A47 1.88200 -0.00203 0.00000 0.00050 0.00054 1.88254 A48 1.43854 0.00128 0.00000 0.11400 0.11670 1.55524 A49 1.78279 -0.00063 0.00000 0.00419 0.00389 1.78667 A50 2.34279 -0.00008 0.00000 -0.04419 -0.04899 2.29380 A51 1.91389 0.00074 0.00000 -0.00666 -0.00714 1.90675 A52 1.94410 -0.00008 0.00000 -0.00452 -0.00902 1.93508 A53 1.06053 -0.00050 0.00000 0.01132 0.01096 1.07149 A54 1.77924 0.00171 0.00000 0.02209 0.02233 1.80157 A55 1.77981 0.00200 0.00000 0.02314 0.02335 1.80316 A56 1.86876 -0.00073 0.00000 0.00549 0.00585 1.87461 A57 1.86870 -0.00062 0.00000 0.00606 0.00634 1.87503 D1 -0.00020 -0.00023 0.00000 -0.00020 -0.00045 -0.00065 D2 -2.95582 -0.00023 0.00000 -0.00272 -0.00293 -2.95875 D3 2.95555 -0.00003 0.00000 0.00209 0.00194 2.95749 D4 -0.00006 -0.00003 0.00000 -0.00043 -0.00055 -0.00061 D5 -0.55398 0.00078 0.00000 -0.08280 -0.08216 -0.63613 D6 2.94253 0.00037 0.00000 0.01100 0.01075 2.95328 D7 1.16826 0.00030 0.00000 -0.01510 -0.01429 1.15397 D8 1.62918 -0.00070 0.00000 -0.01557 -0.01684 1.61234 D9 2.77910 0.00057 0.00000 -0.08877 -0.08817 2.69093 D10 -0.00758 0.00017 0.00000 0.00503 0.00474 -0.00284 D11 -1.78185 0.00010 0.00000 -0.02107 -0.02030 -1.80215 D12 -1.32093 -0.00090 0.00000 -0.02153 -0.02285 -1.34378 D13 0.55465 -0.00043 0.00000 0.08306 0.08264 0.63729 D14 -2.94313 0.00003 0.00000 -0.00914 -0.00882 -2.95195 D15 -1.16917 0.00015 0.00000 0.01739 0.01730 -1.15187 D16 -2.77857 -0.00042 0.00000 0.08927 0.08877 -2.68980 D17 0.00683 0.00004 0.00000 -0.00293 -0.00268 0.00415 D18 1.78080 0.00015 0.00000 0.02360 0.02343 1.80423 D19 -0.52931 0.00071 0.00000 -0.07822 -0.07766 -0.60697 D20 1.58376 0.00033 0.00000 -0.07683 -0.07643 1.50733 D21 -2.69876 0.00066 0.00000 -0.07015 -0.06944 -2.76820 D22 2.94628 0.00027 0.00000 0.01021 0.01039 2.95667 D23 -1.22383 -0.00011 0.00000 0.01160 0.01162 -1.21221 D24 0.77683 0.00022 0.00000 0.01828 0.01861 0.79544 D25 1.18958 0.00082 0.00000 -0.02179 -0.02200 1.16759 D26 -2.98053 0.00044 0.00000 -0.02040 -0.02077 -3.00130 D27 -0.97987 0.00077 0.00000 -0.01372 -0.01378 -0.99364 D28 1.01944 -0.00017 0.00000 -0.00278 -0.00231 1.01713 D29 -1.32177 -0.00024 0.00000 0.00753 0.00631 -1.31546 D30 3.03550 -0.00042 0.00000 -0.00812 -0.00832 3.02718 D31 -1.11072 0.00026 0.00000 0.00848 0.00898 -1.10174 D32 2.83126 0.00019 0.00000 0.01879 0.01760 2.84886 D33 0.90534 0.00001 0.00000 0.00314 0.00297 0.90832 D34 -3.12849 0.00015 0.00000 -0.00473 -0.00412 -3.13261 D35 0.81349 0.00008 0.00000 0.00558 0.00450 0.81798 D36 -1.11243 -0.00011 0.00000 -0.01007 -0.01013 -1.12256 D37 0.00066 -0.00032 0.00000 -0.00041 -0.00060 0.00007 D38 2.09424 -0.00029 0.00000 0.00446 0.00416 2.09840 D39 -2.16398 -0.00041 0.00000 0.01098 0.01067 -2.15331 D40 -2.09311 0.00003 0.00000 -0.00429 -0.00421 -2.09732 D41 0.00047 0.00006 0.00000 0.00058 0.00054 0.00101 D42 2.02543 -0.00006 0.00000 0.00710 0.00706 2.03249 D43 2.16527 0.00002 0.00000 -0.01149 -0.01134 2.15393 D44 -2.02434 0.00006 0.00000 -0.00661 -0.00658 -2.03092 D45 0.00062 -0.00006 0.00000 -0.00010 -0.00007 0.00055 D46 1.76577 0.00028 0.00000 -0.05199 -0.05199 1.71378 D47 -0.42976 -0.00012 0.00000 -0.03779 -0.03762 -0.46738 D48 -2.49586 0.00025 0.00000 -0.04357 -0.04338 -2.53924 D49 0.52812 -0.00035 0.00000 0.07867 0.07811 0.60623 D50 -2.94626 0.00005 0.00000 -0.01126 -0.01144 -2.95771 D51 -1.18952 -0.00069 0.00000 0.01980 0.01983 -1.16970 D52 -1.35365 -0.00033 0.00000 0.02088 0.02076 -1.33289 D53 -1.58483 -0.00020 0.00000 0.07651 0.07612 -1.50871 D54 1.22398 0.00020 0.00000 -0.01342 -0.01344 1.21054 D55 2.98072 -0.00054 0.00000 0.01764 0.01784 2.99856 D56 2.81659 -0.00018 0.00000 0.01871 0.01877 2.83537 D57 2.69766 -0.00042 0.00000 0.06999 0.06928 2.76694 D58 -0.77672 -0.00002 0.00000 -0.01994 -0.02027 -0.79699 D59 0.98002 -0.00076 0.00000 0.01111 0.01100 0.99102 D60 0.81589 -0.00040 0.00000 0.01219 0.01193 0.82783 D61 0.42812 0.00035 0.00000 0.03839 0.03815 0.46627 D62 -1.76749 -0.00015 0.00000 0.05272 0.05299 -1.71450 D63 2.49427 -0.00015 0.00000 0.04388 0.04372 2.53799 D64 -1.01836 0.00069 0.00000 0.00414 0.00361 -1.01475 D65 -3.03481 0.00054 0.00000 0.01096 0.01112 -3.02369 D66 1.11172 0.00004 0.00000 -0.00716 -0.00752 1.10420 D67 -0.90473 -0.00012 0.00000 -0.00035 -0.00001 -0.90474 D68 3.12944 0.00020 0.00000 0.00604 0.00579 3.13523 D69 1.11299 0.00005 0.00000 0.01285 0.01330 1.12629 D70 -0.46789 -0.00034 0.00000 -0.04378 -0.04376 -0.51165 D71 1.22789 0.00098 0.00000 -0.02732 -0.02697 1.20092 D72 0.46867 0.00014 0.00000 0.04336 0.04342 0.51209 D73 -1.22615 -0.00069 0.00000 0.02865 0.02833 -1.19782 D74 2.59798 -0.00036 0.00000 -0.00920 -0.00923 2.58875 D75 -2.59856 -0.00040 0.00000 0.00824 0.00834 -2.59022 D76 -1.55200 -0.00053 0.00000 -0.01175 -0.01166 -1.56366 D77 -0.46535 -0.00057 0.00000 0.00570 0.00591 -0.45944 D78 0.46482 -0.00029 0.00000 -0.00658 -0.00670 0.45812 D79 1.55147 -0.00033 0.00000 0.01087 0.01087 1.56234 D80 2.02247 -0.00067 0.00000 -0.02251 -0.02283 1.99964 D81 -2.04868 -0.00037 0.00000 -0.02507 -0.02520 -2.07387 D82 -0.01884 -0.00003 0.00000 -0.02597 -0.02643 -0.04527 D83 -2.02233 0.00013 0.00000 0.02071 0.02104 -2.00129 D84 2.04879 0.00011 0.00000 0.02383 0.02394 2.07274 D85 0.01885 0.00033 0.00000 0.02547 0.02585 0.04470 D86 -0.00055 -0.00037 0.00000 -0.00085 -0.00069 -0.00124 D87 1.69035 -0.00060 0.00000 0.14703 0.14488 1.83523 D88 -1.92849 0.00104 0.00000 -0.00280 -0.00208 -1.93057 D89 -1.68947 0.00167 0.00000 -0.14108 -0.13949 -1.82897 D90 0.00143 0.00144 0.00000 0.00680 0.00607 0.00750 D91 2.66577 0.00308 0.00000 -0.14304 -0.14088 2.52488 D92 1.92796 -0.00089 0.00000 0.00110 0.00040 1.92836 D93 -2.66432 -0.00113 0.00000 0.14897 0.14597 -2.51836 D94 0.00002 0.00051 0.00000 -0.00086 -0.00099 -0.00097 D95 1.98077 0.00029 0.00000 -0.01487 -0.01593 1.96484 D96 -0.01198 -0.00052 0.00000 -0.01560 -0.01569 -0.02767 D97 -2.79336 -0.00274 0.00000 0.10014 0.10070 -2.69266 D98 -1.98072 0.00203 0.00000 0.01699 0.01758 -1.96314 D99 0.01196 -0.00029 0.00000 0.01696 0.01725 0.02921 D100 2.79227 0.00089 0.00000 -0.10811 -0.10965 2.68263 Item Value Threshold Converged? Maximum Force 0.017039 0.000450 NO RMS Force 0.001738 0.000300 NO Maximum Displacement 0.127746 0.001800 NO RMS Displacement 0.027773 0.001200 NO Predicted change in Energy= 3.805477D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.292826 0.870346 -0.000863 2 6 0 -2.292958 -0.537458 0.002203 3 6 0 -1.348448 -1.181765 0.790769 4 6 0 -0.958945 -0.599054 2.126438 5 6 0 -0.959110 0.941654 2.123361 6 6 0 -1.348828 1.518865 0.785399 7 1 0 -2.891412 1.414217 -0.724507 8 1 0 -2.891932 -1.084752 -0.718511 9 1 0 -1.186177 -2.255558 0.698398 10 1 0 -1.679564 -0.970293 2.884427 11 1 0 -1.678975 1.315914 2.880520 12 1 0 -1.187877 2.592481 0.688695 13 1 0 0.032492 1.332965 2.428196 14 1 0 0.032458 -0.989193 2.433346 15 6 0 2.089860 0.169673 1.036162 16 6 0 0.346230 0.868557 -0.307410 17 6 0 0.347065 -0.530533 -0.306581 18 1 0 1.964567 0.170503 2.127212 19 1 0 0.098138 1.585676 -1.065381 20 1 0 0.103030 -1.241631 -1.073341 21 1 0 3.126761 0.169731 0.673757 22 8 0 1.418640 -0.995162 0.488182 23 8 0 1.417477 1.333775 0.488588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407807 0.000000 3 C 2.393677 1.388909 0.000000 4 C 2.909258 2.509134 1.508402 0.000000 5 C 2.509225 2.909679 2.536986 1.540711 0.000000 6 C 1.389214 2.394418 2.700636 2.536922 1.508375 7 H 1.085248 2.166862 3.378746 3.989433 3.473825 8 H 2.167107 1.085232 2.160944 3.473625 3.989782 9 H 3.388940 2.159056 1.089906 2.198849 3.507741 10 H 3.476915 2.978391 2.130202 1.109801 2.180325 11 H 2.979548 3.478026 3.273333 2.180410 1.109759 12 H 2.159202 3.389542 3.779039 3.507907 2.199052 13 H 3.394325 3.845990 3.303336 2.192419 1.108748 14 H 3.845803 3.394419 2.154541 1.108730 2.192593 15 C 4.557884 4.558311 3.702508 3.327891 3.327789 16 C 2.656801 3.006335 2.877803 3.127456 2.760055 17 C 3.004155 2.658029 2.122038 2.762234 3.126987 18 H 4.810808 4.810757 3.819787 3.023101 3.023669 19 H 2.713228 3.371168 3.632718 4.009761 3.420616 20 H 3.369092 2.719083 2.363319 3.432095 4.014197 21 H 5.506169 5.506764 4.676295 4.403897 4.403585 22 O 4.182614 3.771158 2.789831 2.914394 3.475451 23 O 3.771031 4.183947 3.750946 3.473580 2.911083 6 7 8 9 10 6 C 0.000000 7 H 2.161095 0.000000 8 H 3.379606 2.498976 0.000000 9 H 3.778928 4.289492 2.507593 0.000000 10 H 3.272798 4.492090 3.803170 2.583421 0.000000 11 H 2.130661 3.804719 4.493048 4.214252 2.286210 12 H 1.089912 2.507484 4.290230 4.848049 4.213829 13 H 2.154387 4.300622 4.929439 4.165916 2.905904 14 H 3.303639 4.929243 4.300627 2.469575 1.770551 15 C 3.702402 5.427884 5.428694 4.090018 4.350192 16 C 2.119045 3.309689 3.803960 3.622156 4.203931 17 C 2.875501 3.800585 3.311789 2.517246 3.805673 18 H 3.820619 5.767118 5.767095 4.225454 3.892875 19 H 2.350226 3.013801 4.023931 4.417631 5.029333 20 H 3.630860 4.017698 3.019985 2.414365 4.349160 21 H 4.675845 6.302562 6.303714 4.948138 5.411791 22 O 3.750673 5.084513 4.477183 2.901355 3.916820 23 O 2.788332 4.477118 5.086980 4.439183 4.543175 11 12 13 14 15 11 H 0.000000 12 H 2.583582 0.000000 13 H 1.770312 2.470130 0.000000 14 H 2.905595 4.166702 2.322163 0.000000 15 C 4.349672 4.090757 2.742950 2.743719 0.000000 16 C 3.803219 2.513488 2.792426 3.325873 2.309518 17 C 4.203786 3.619370 3.324242 2.795809 2.308805 18 H 3.892922 4.227672 2.274824 2.274127 1.098221 19 H 4.336016 2.396721 3.503320 4.344578 3.223121 20 H 5.034838 4.412667 4.346755 3.516470 3.223240 21 H 5.410974 4.948337 3.742415 3.743524 1.098408 22 O 4.545280 4.439067 3.332452 2.388556 1.451777 23 O 3.912757 2.900388 2.383330 3.331147 1.451576 16 17 18 19 20 16 C 0.000000 17 C 1.399091 0.000000 18 H 3.005607 3.005181 0.000000 19 H 1.072535 2.261876 3.959662 0.000000 20 H 2.258028 1.073841 3.962698 2.827323 0.000000 21 H 3.030247 3.029545 1.860975 3.768562 3.766596 22 O 2.292701 1.412729 2.084041 3.289075 2.056680 23 O 1.413368 2.292100 2.082690 2.054003 3.286352 21 22 23 21 H 0.000000 22 O 2.075835 0.000000 23 O 2.076280 2.328937 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 2.023191 -0.702867 -0.693456 2 6 0 2.024183 0.704937 -0.691301 3 6 0 1.081424 1.350328 0.098474 4 6 0 0.693870 0.768716 1.435189 5 6 0 0.693095 -0.771993 1.433108 6 6 0 1.080157 -1.350305 0.094851 7 1 0 2.620199 -1.247570 -1.417779 8 1 0 2.622246 1.251402 -1.413400 9 1 0 0.919645 2.424160 0.005688 10 1 0 1.416020 1.140006 2.191695 11 1 0 1.414037 -1.146202 2.189268 12 1 0 0.918387 -2.423885 -0.000881 13 1 0 -0.298217 -1.162504 1.739905 14 1 0 -0.296766 1.159655 1.743553 15 6 0 -2.357276 0.001139 0.350665 16 6 0 -0.616387 -0.699673 -0.995456 17 6 0 -0.616372 0.699418 -0.995531 18 1 0 -2.230102 0.000937 1.441498 19 1 0 -0.370037 -1.417432 -1.753390 20 1 0 -0.373227 1.409872 -1.763170 21 1 0 -3.394799 0.001477 -0.009953 22 8 0 -1.686294 1.165211 -0.199224 23 8 0 -1.686543 -1.163726 -0.197313 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9069490 1.1059517 1.0298771 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.9418944478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\excersise2_TS_bernyTS_exo_opt_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000303 0.000318 0.000290 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.555372558421E-02 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004125288 -0.008225108 -0.004417500 2 6 -0.004066595 0.008368029 -0.004572319 3 6 0.008137890 -0.002146830 0.001494361 4 6 -0.000261581 -0.000101916 0.000487400 5 6 -0.000246789 0.000104536 0.000574006 6 6 0.007759208 0.001988973 0.001559465 7 1 -0.000531443 -0.000024257 0.000348707 8 1 -0.000511216 0.000049346 0.000319507 9 1 -0.000206537 -0.000280028 0.000104348 10 1 0.000093909 0.000005314 0.000186124 11 1 0.000062254 -0.000009575 0.000155376 12 1 -0.000291800 0.000314335 0.000190510 13 1 -0.000159536 -0.000021030 0.000069641 14 1 -0.000176360 0.000046576 0.000046275 15 6 0.000471409 0.000012549 0.000591031 16 6 -0.003861490 0.009016696 0.003276007 17 6 -0.004344886 -0.008965378 0.002006036 18 1 -0.000076499 -0.000097961 -0.000360998 19 1 0.000129386 0.000046938 -0.001677893 20 1 0.000009275 -0.000134791 -0.000692313 21 1 0.000007049 0.000030118 0.000039863 22 8 0.001094488 -0.000123032 0.000202908 23 8 0.001095154 0.000146497 0.000069459 ------------------------------------------------------------------- Cartesian Forces: Max 0.009016696 RMS 0.002874290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007241863 RMS 0.001070040 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 --- -0.06132 0.00149 0.00165 0.00174 0.00482 Eigenvalues --- 0.00734 0.00929 0.01007 0.01143 0.01384 Eigenvalues --- 0.01525 0.01592 0.01714 0.01815 0.02004 Eigenvalues --- 0.02214 0.02263 0.02444 0.02898 0.03008 Eigenvalues --- 0.03084 0.03442 0.03897 0.03923 0.04391 Eigenvalues --- 0.04576 0.04737 0.05044 0.05250 0.05420 Eigenvalues --- 0.05782 0.06137 0.06471 0.07561 0.09379 Eigenvalues --- 0.10099 0.10246 0.10558 0.12716 0.15693 Eigenvalues --- 0.18426 0.20108 0.22212 0.22769 0.23186 Eigenvalues --- 0.23569 0.24244 0.24976 0.26100 0.26337 Eigenvalues --- 0.26472 0.26625 0.27669 0.28282 0.29257 Eigenvalues --- 0.30093 0.32666 0.32779 0.35706 0.39637 Eigenvalues --- 0.51354 0.53177 0.60893 Eigenvectors required to have negative eigenvalues: R8 R16 D91 D97 D93 1 0.55012 0.48852 0.22168 -0.18602 -0.18182 D89 D87 D100 R17 R1 1 0.17451 -0.14948 0.14834 0.12819 0.12689 RFO step: Lambda0=9.022047496D-04 Lambda=-5.35258502D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00851536 RMS(Int)= 0.00009350 Iteration 2 RMS(Cart)= 0.00007872 RMS(Int)= 0.00004952 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66037 -0.00475 0.00000 -0.00247 -0.00240 2.65797 R2 2.62523 0.00708 0.00000 0.00116 0.00122 2.62645 R3 2.05082 0.00005 0.00000 0.00029 0.00029 2.05111 R4 2.62466 0.00724 0.00000 0.00184 0.00185 2.62651 R5 2.05079 0.00005 0.00000 0.00033 0.00033 2.05112 R6 2.85047 0.00066 0.00000 -0.00191 -0.00190 2.84857 R7 2.05962 0.00024 0.00000 -0.00056 -0.00056 2.05906 R8 4.01007 -0.00387 0.00000 0.05377 0.05371 4.06378 R9 2.91152 0.00032 0.00000 0.00050 0.00048 2.91200 R10 2.09722 0.00006 0.00000 0.00064 0.00064 2.09786 R11 2.09520 -0.00021 0.00000 -0.00027 -0.00026 2.09494 R12 2.85042 0.00069 0.00000 -0.00172 -0.00173 2.84869 R13 2.09714 0.00006 0.00000 0.00070 0.00070 2.09784 R14 2.09523 -0.00010 0.00000 -0.00036 -0.00035 2.09488 R15 2.05964 0.00025 0.00000 -0.00053 -0.00053 2.05911 R16 4.00442 -0.00289 0.00000 0.05789 0.05794 4.06235 R17 4.44128 -0.00035 0.00000 0.02128 0.02120 4.46249 R18 4.29879 0.00007 0.00000 0.00467 0.00471 4.30351 R19 4.29748 0.00003 0.00000 0.00936 0.00939 4.30687 R20 2.07534 -0.00027 0.00000 -0.00124 -0.00121 2.07412 R21 2.07569 -0.00001 0.00000 -0.00037 -0.00037 2.07532 R22 2.74346 0.00105 0.00000 0.00116 0.00114 2.74460 R23 2.74308 0.00110 0.00000 0.00176 0.00173 2.74481 R24 2.64390 0.00654 0.00000 0.00179 0.00174 2.64564 R25 2.02680 0.00113 0.00000 0.00167 0.00169 2.02848 R26 2.67088 0.00073 0.00000 -0.00178 -0.00179 2.66909 R27 2.02927 0.00058 0.00000 -0.00084 -0.00084 2.02843 R28 2.66967 0.00087 0.00000 -0.00043 -0.00043 2.66924 A1 2.05517 0.00002 0.00000 0.00433 0.00426 2.05943 A2 2.09734 -0.00010 0.00000 -0.00099 -0.00099 2.09635 A3 2.11559 0.00015 0.00000 -0.00101 -0.00103 2.11457 A4 2.05451 0.00005 0.00000 0.00518 0.00507 2.05958 A5 2.09776 -0.00014 0.00000 -0.00154 -0.00153 2.09623 A6 2.11582 0.00017 0.00000 -0.00128 -0.00128 2.11455 A7 2.09340 -0.00031 0.00000 0.00568 0.00547 2.09887 A8 2.10617 0.00020 0.00000 0.00059 0.00058 2.10676 A9 1.67839 0.00006 0.00000 -0.01118 -0.01113 1.66726 A10 2.00116 0.00002 0.00000 0.00244 0.00241 2.00357 A11 1.70422 0.00027 0.00000 -0.01062 -0.01057 1.69365 A12 1.71082 -0.00011 0.00000 0.00168 0.00166 1.71248 A13 1.96548 0.00025 0.00000 0.00412 0.00407 1.96955 A14 1.88377 0.00009 0.00000 -0.00017 -0.00017 1.88360 A15 1.91779 -0.00021 0.00000 0.00013 0.00017 1.91797 A16 1.91325 -0.00017 0.00000 -0.00109 -0.00108 1.91217 A17 1.93107 0.00001 0.00000 -0.00118 -0.00119 1.92988 A18 1.84818 0.00002 0.00000 -0.00218 -0.00219 1.84599 A19 1.96543 0.00022 0.00000 0.00421 0.00416 1.96959 A20 1.91341 -0.00015 0.00000 -0.00121 -0.00121 1.91220 A21 1.93081 0.00000 0.00000 -0.00097 -0.00096 1.92985 A22 1.88446 0.00001 0.00000 -0.00087 -0.00085 1.88361 A23 1.91760 -0.00012 0.00000 0.00025 0.00027 1.91787 A24 1.84785 0.00003 0.00000 -0.00180 -0.00181 1.84605 A25 2.09320 -0.00026 0.00000 0.00588 0.00566 2.09886 A26 2.10595 0.00018 0.00000 0.00076 0.00074 2.10669 A27 1.67943 0.00010 0.00000 -0.01174 -0.01171 1.66772 A28 1.55673 -0.00026 0.00000 -0.01485 -0.01480 1.54193 A29 2.00149 -0.00004 0.00000 0.00179 0.00179 2.00328 A30 1.70453 0.00019 0.00000 -0.01069 -0.01062 1.69391 A31 2.15355 0.00063 0.00000 -0.01105 -0.01107 2.14248 A32 1.70966 -0.00002 0.00000 0.00302 0.00299 1.71265 A33 1.38086 0.00001 0.00000 0.00768 0.00768 1.38854 A34 2.14464 -0.00011 0.00000 0.00608 0.00606 2.15070 A35 2.14480 -0.00006 0.00000 0.00466 0.00465 2.14944 A36 2.02137 0.00021 0.00000 0.00125 0.00126 2.02263 A37 1.89953 -0.00049 0.00000 -0.00148 -0.00149 1.89804 A38 1.89791 -0.00017 0.00000 -0.00010 -0.00009 1.89782 A39 1.88805 -0.00007 0.00000 0.00055 0.00055 1.88860 A40 1.88890 -0.00025 0.00000 -0.00034 -0.00035 1.88855 A41 1.86179 0.00085 0.00000 0.00006 0.00005 1.86184 A42 1.88290 -0.00058 0.00000 -0.00224 -0.00228 1.88061 A43 1.78731 0.00079 0.00000 0.00538 0.00535 1.79266 A44 2.30390 -0.00072 0.00000 -0.00141 -0.00160 2.30230 A45 1.90537 -0.00069 0.00000 0.00095 0.00098 1.90635 A46 1.93184 0.00089 0.00000 0.00995 0.00996 1.94181 A47 1.88254 -0.00004 0.00000 -0.00170 -0.00167 1.88087 A48 1.55524 0.00008 0.00000 -0.02821 -0.02808 1.52716 A49 1.78667 0.00068 0.00000 0.00560 0.00557 1.79224 A50 2.29380 0.00009 0.00000 0.00977 0.00947 2.30327 A51 1.90675 -0.00088 0.00000 -0.00041 -0.00044 1.90632 A52 1.93508 0.00050 0.00000 0.00646 0.00635 1.94143 A53 1.07149 0.00005 0.00000 -0.00300 -0.00301 1.06849 A54 1.80157 -0.00003 0.00000 0.00674 0.00677 1.80834 A55 1.80316 -0.00005 0.00000 0.00480 0.00481 1.80797 A56 1.87461 0.00039 0.00000 -0.00032 -0.00033 1.87428 A57 1.87503 0.00032 0.00000 -0.00074 -0.00077 1.87426 D1 -0.00065 0.00012 0.00000 0.00092 0.00092 0.00027 D2 -2.95875 -0.00042 0.00000 -0.01315 -0.01318 -2.97193 D3 2.95749 0.00052 0.00000 0.01484 0.01487 2.97236 D4 -0.00061 -0.00002 0.00000 0.00078 0.00077 0.00016 D5 -0.63613 -0.00003 0.00000 0.02528 0.02533 -0.61080 D6 2.95328 0.00028 0.00000 0.00322 0.00325 2.95652 D7 1.15397 0.00020 0.00000 0.00688 0.00692 1.16089 D8 1.61234 0.00045 0.00000 0.00342 0.00345 1.61579 D9 2.69093 -0.00040 0.00000 0.01119 0.01121 2.70215 D10 -0.00284 -0.00010 0.00000 -0.01087 -0.01087 -0.01371 D11 -1.80215 -0.00018 0.00000 -0.00721 -0.00720 -1.80935 D12 -1.34378 0.00008 0.00000 -0.01067 -0.01067 -1.35445 D13 0.63729 -0.00014 0.00000 -0.02676 -0.02682 0.61047 D14 -2.95195 -0.00038 0.00000 -0.00378 -0.00383 -2.95578 D15 -1.15187 -0.00042 0.00000 -0.00873 -0.00877 -1.16064 D16 -2.68980 0.00037 0.00000 -0.01256 -0.01258 -2.70238 D17 0.00415 0.00013 0.00000 0.01042 0.01041 0.01455 D18 1.80423 0.00009 0.00000 0.00547 0.00547 1.80970 D19 -0.60697 -0.00002 0.00000 0.02531 0.02534 -0.58163 D20 1.50733 -0.00002 0.00000 0.02642 0.02643 1.53376 D21 -2.76820 -0.00006 0.00000 0.02380 0.02384 -2.74437 D22 2.95667 0.00015 0.00000 0.00417 0.00415 2.96083 D23 -1.21221 0.00015 0.00000 0.00528 0.00525 -1.20696 D24 0.79544 0.00011 0.00000 0.00266 0.00265 0.79809 D25 1.16759 0.00014 0.00000 0.00700 0.00701 1.17460 D26 -3.00130 0.00014 0.00000 0.00811 0.00811 -2.99319 D27 -0.99364 0.00010 0.00000 0.00549 0.00551 -0.98814 D28 1.01713 0.00001 0.00000 -0.00079 -0.00077 1.01636 D29 -1.31546 -0.00011 0.00000 0.00120 0.00109 -1.31437 D30 3.02718 -0.00069 0.00000 0.00065 0.00064 3.02782 D31 -1.10174 0.00026 0.00000 -0.00192 -0.00191 -1.10365 D32 2.84886 0.00014 0.00000 0.00007 -0.00005 2.84881 D33 0.90832 -0.00043 0.00000 -0.00048 -0.00050 0.90781 D34 -3.13261 0.00021 0.00000 -0.00244 -0.00240 -3.13501 D35 0.81798 0.00009 0.00000 -0.00045 -0.00055 0.81744 D36 -1.12256 -0.00049 0.00000 -0.00100 -0.00099 -1.12355 D37 0.00007 0.00009 0.00000 0.00007 0.00005 0.00012 D38 2.09840 0.00014 0.00000 0.00090 0.00087 2.09927 D39 -2.15331 0.00008 0.00000 -0.00259 -0.00261 -2.15592 D40 -2.09732 -0.00007 0.00000 -0.00166 -0.00165 -2.09897 D41 0.00101 -0.00002 0.00000 -0.00082 -0.00083 0.00018 D42 2.03249 -0.00007 0.00000 -0.00431 -0.00431 2.02818 D43 2.15393 0.00000 0.00000 0.00235 0.00235 2.15628 D44 -2.03092 0.00006 0.00000 0.00318 0.00317 -2.02775 D45 0.00055 0.00000 0.00000 -0.00031 -0.00031 0.00024 D46 1.71378 0.00007 0.00000 0.01069 0.01066 1.72444 D47 -0.46738 -0.00011 0.00000 0.00616 0.00616 -0.46122 D48 -2.53924 0.00008 0.00000 0.00936 0.00936 -2.52989 D49 0.60623 -0.00001 0.00000 -0.02459 -0.02463 0.58160 D50 -2.95771 -0.00024 0.00000 -0.00411 -0.00412 -2.96182 D51 -1.16970 -0.00018 0.00000 -0.00563 -0.00564 -1.17533 D52 -1.33289 0.00007 0.00000 0.00158 0.00151 -1.33138 D53 -1.50871 0.00003 0.00000 -0.02514 -0.02515 -1.53386 D54 1.21054 -0.00020 0.00000 -0.00466 -0.00464 1.20590 D55 2.99856 -0.00014 0.00000 -0.00618 -0.00616 2.99239 D56 2.83537 0.00011 0.00000 0.00103 0.00098 2.83635 D57 2.76694 0.00005 0.00000 -0.02265 -0.02269 2.74425 D58 -0.79699 -0.00017 0.00000 -0.00218 -0.00218 -0.79917 D59 0.99102 -0.00011 0.00000 -0.00370 -0.00370 0.98732 D60 0.82783 0.00013 0.00000 0.00352 0.00345 0.83128 D61 0.46627 0.00009 0.00000 -0.00464 -0.00466 0.46161 D62 -1.71450 -0.00011 0.00000 -0.00952 -0.00950 -1.72400 D63 2.53799 -0.00008 0.00000 -0.00765 -0.00766 2.53033 D64 -1.01475 -0.00005 0.00000 -0.00185 -0.00188 -1.01662 D65 -3.02369 0.00058 0.00000 -0.00451 -0.00452 -3.02821 D66 1.10420 -0.00026 0.00000 -0.00068 -0.00069 1.10351 D67 -0.90474 0.00038 0.00000 -0.00333 -0.00334 -0.90807 D68 3.13523 -0.00026 0.00000 -0.00055 -0.00056 3.13468 D69 1.12629 0.00038 0.00000 -0.00320 -0.00320 1.12309 D70 -0.51165 -0.00010 0.00000 0.00592 0.00594 -0.50571 D71 1.20092 -0.00014 0.00000 0.00748 0.00748 1.20840 D72 0.51209 0.00013 0.00000 -0.00665 -0.00666 0.50543 D73 -1.19782 0.00013 0.00000 -0.01143 -0.01147 -1.20929 D74 2.58875 0.00005 0.00000 0.00190 0.00190 2.59065 D75 -2.59022 0.00009 0.00000 0.00047 0.00048 -2.58974 D76 -1.56366 -0.00028 0.00000 0.00235 0.00235 -1.56131 D77 -0.45944 -0.00024 0.00000 0.00091 0.00093 -0.45852 D78 0.45812 0.00037 0.00000 0.00155 0.00155 0.45967 D79 1.56234 0.00041 0.00000 0.00012 0.00013 1.56246 D80 1.99964 -0.00010 0.00000 -0.00907 -0.00908 1.99056 D81 -2.07387 -0.00021 0.00000 -0.00812 -0.00813 -2.08200 D82 -0.04527 -0.00010 0.00000 -0.00822 -0.00824 -0.05351 D83 -2.00129 0.00028 0.00000 0.01084 0.01086 -1.99042 D84 2.07274 0.00031 0.00000 0.00957 0.00958 2.08232 D85 0.04470 0.00008 0.00000 0.00908 0.00909 0.05379 D86 -0.00124 0.00000 0.00000 0.00133 0.00133 0.00010 D87 1.83523 0.00013 0.00000 -0.03573 -0.03580 1.79943 D88 -1.93057 -0.00034 0.00000 -0.00413 -0.00410 -1.93467 D89 -1.82897 -0.00038 0.00000 0.02918 0.02916 -1.79981 D90 0.00750 -0.00026 0.00000 -0.00788 -0.00798 -0.00047 D91 2.52488 -0.00073 0.00000 0.02372 0.02372 2.54861 D92 1.92836 0.00031 0.00000 0.00692 0.00688 1.93524 D93 -2.51836 0.00044 0.00000 -0.03014 -0.03025 -2.54861 D94 -0.00097 -0.00003 0.00000 0.00146 0.00144 0.00047 D95 1.96484 -0.00056 0.00000 -0.00620 -0.00624 1.95860 D96 -0.02767 -0.00001 0.00000 -0.00662 -0.00662 -0.03429 D97 -2.69266 0.00101 0.00000 -0.02027 -0.02032 -2.71298 D98 -1.96314 0.00013 0.00000 0.00371 0.00372 -1.95942 D99 0.02921 0.00006 0.00000 0.00431 0.00434 0.03354 D100 2.68263 -0.00035 0.00000 0.03088 0.03081 2.71344 Item Value Threshold Converged? Maximum Force 0.007242 0.000450 NO RMS Force 0.001070 0.000300 NO Maximum Displacement 0.035639 0.001800 NO RMS Displacement 0.008511 0.001200 NO Predicted change in Energy= 1.879214D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.293111 0.871005 -0.006697 2 6 0 -2.292587 -0.535532 -0.005089 3 6 0 -1.362803 -1.186893 0.796797 4 6 0 -0.962888 -0.599907 2.126370 5 6 0 -0.963213 0.941055 2.124484 6 6 0 -1.363545 1.524694 0.793494 7 1 0 -2.891136 1.414488 -0.731327 8 1 0 -2.890130 -1.081013 -0.728618 9 1 0 -1.204754 -2.261098 0.705418 10 1 0 -1.676157 -0.970776 2.891953 11 1 0 -1.676487 1.313521 2.889271 12 1 0 -1.206736 2.598935 0.700143 13 1 0 0.030342 1.331170 2.423779 14 1 0 0.030771 -0.988908 2.426865 15 6 0 2.101650 0.171221 1.034023 16 6 0 0.359868 0.868825 -0.311455 17 6 0 0.360546 -0.531186 -0.309818 18 1 0 1.967923 0.172833 2.123423 19 1 0 0.092066 1.584852 -1.065002 20 1 0 0.093322 -1.249986 -1.060884 21 1 0 3.140715 0.171110 0.678471 22 8 0 1.433419 -0.994822 0.483373 23 8 0 1.432590 1.335368 0.480088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406538 0.000000 3 C 2.397086 1.389888 0.000000 4 C 2.912568 2.513038 1.507398 0.000000 5 C 2.513060 2.912495 2.539801 1.540964 0.000000 6 C 1.389859 2.396953 2.711589 2.539885 1.507460 7 H 1.085402 2.165240 3.382033 3.992789 3.478029 8 H 2.165173 1.085404 2.161210 3.478029 3.992739 9 H 3.391415 2.160041 1.089608 2.199354 3.510823 10 H 3.489264 2.993705 2.129454 1.110141 2.179999 11 H 2.993773 3.489397 3.275502 2.180011 1.110130 12 H 2.159994 3.391358 3.790276 3.510866 2.199231 13 H 3.393729 3.844472 3.305837 2.191806 1.108565 14 H 3.844727 3.393809 2.153687 1.108593 2.191848 15 C 4.570199 4.570401 3.728698 3.343539 3.342923 16 C 2.670427 3.016885 2.902033 3.138447 2.773006 17 C 3.016607 2.670579 2.150461 2.773304 3.137780 18 H 4.814693 4.815007 3.834388 3.030972 3.030136 19 H 2.705301 3.362441 3.642185 4.008860 3.420660 20 H 3.362287 2.705126 2.361199 3.420055 4.007930 21 H 5.521392 5.521536 4.705300 4.419325 4.418822 22 O 4.196249 3.785850 2.820281 2.932181 3.490660 23 O 3.785953 4.196737 3.778403 3.491970 2.932473 6 7 8 9 10 6 C 0.000000 7 H 2.161193 0.000000 8 H 3.381863 2.495503 0.000000 9 H 3.790144 4.291626 2.507898 0.000000 10 H 3.275458 4.504866 3.820264 2.582264 0.000000 11 H 2.129509 3.820249 4.505091 4.215406 2.284299 12 H 1.089632 2.507833 4.291526 4.860036 4.215118 13 H 2.153648 4.300775 4.928020 4.169246 2.903494 14 H 3.306088 4.928289 4.300839 2.471511 1.769249 15 C 3.727911 5.439677 5.439932 4.117823 4.362097 16 C 2.149705 3.323111 3.812923 3.643966 4.217980 17 C 2.901109 3.812710 3.323342 2.544300 3.820044 18 H 3.833396 5.770768 5.771218 4.242716 3.895870 19 H 2.361447 3.006635 4.014160 4.428031 5.031435 20 H 3.641432 4.014351 3.006649 2.413953 4.339808 21 H 4.704655 6.317970 6.318133 4.979905 5.422699 22 O 3.777187 5.097258 4.491038 2.934743 3.933357 23 O 2.820007 4.490923 5.097625 4.465526 4.560670 11 12 13 14 15 11 H 0.000000 12 H 2.581711 0.000000 13 H 1.769253 2.471540 0.000000 14 H 2.903400 4.169606 2.320080 0.000000 15 C 4.361320 4.117121 2.750857 2.752171 0.000000 16 C 3.819574 2.543790 2.793538 3.325338 2.308845 17 C 4.217419 3.643358 3.324147 2.794225 2.308837 18 H 3.894794 4.241481 2.277319 2.279096 1.097578 19 H 4.340239 2.414744 3.498536 4.338333 3.231515 20 H 5.030658 4.427817 4.336958 3.498066 3.231385 21 H 5.422008 4.979472 3.750501 3.751569 1.098214 22 O 4.559420 4.464582 3.338268 2.396793 1.452379 23 O 3.933319 2.934462 2.396717 3.340254 1.452489 16 17 18 19 20 16 C 0.000000 17 C 1.400012 0.000000 18 H 2.999813 2.999994 0.000000 19 H 1.073428 2.262742 3.959633 0.000000 20 H 2.263194 1.073398 3.959591 2.834841 0.000000 21 H 3.033128 3.033030 1.861002 3.785846 3.785694 22 O 2.292911 1.412503 2.082997 3.294148 2.060510 23 O 1.412422 2.292870 2.082936 2.060716 3.294282 21 22 23 21 H 0.000000 22 O 2.076612 0.000000 23 O 2.076667 2.330192 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 2.023696 -0.704534 -0.703404 2 6 0 2.024210 0.702003 -0.704883 3 6 0 1.098985 1.355814 0.100275 4 6 0 0.705391 0.772044 1.433146 5 6 0 0.704577 -0.768919 1.434645 6 6 0 1.097723 -1.355774 0.102926 7 1 0 2.617638 -1.250050 -1.429862 8 1 0 2.618475 1.245451 -1.432632 9 1 0 0.941262 2.429933 0.007338 10 1 0 1.422807 1.144061 2.194284 11 1 0 1.421449 -1.140237 2.196620 12 1 0 0.939655 -2.430100 0.012734 13 1 0 -0.287732 -1.157636 1.739831 14 1 0 -0.286445 1.162443 1.737821 15 6 0 -2.365214 0.000801 0.358054 16 6 0 -0.630794 -0.701048 -0.994706 17 6 0 -0.630437 0.698963 -0.996141 18 1 0 -2.225963 0.001480 1.446763 19 1 0 -0.367343 -1.418926 -1.748026 20 1 0 -0.366500 1.415915 -1.750131 21 1 0 -3.406069 0.000906 0.007778 22 8 0 -1.698931 1.165136 -0.198540 23 8 0 -1.699827 -1.165055 -0.196709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999485 1.0957641 1.0211399 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2447751140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\excersise2_TS_bernyTS_exo_opt_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000799 -0.001823 0.000035 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.544988848947E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000469729 0.001599244 0.000534826 2 6 0.000487067 -0.001639773 0.000561164 3 6 -0.001759629 0.000012686 0.000423092 4 6 0.000101792 0.000019119 -0.000161802 5 6 0.000100002 -0.000025745 -0.000178563 6 6 -0.001731350 0.000054639 0.000498659 7 1 0.000089923 -0.000003406 -0.000095863 8 1 0.000090599 -0.000004302 -0.000095535 9 1 0.000111693 0.000083829 -0.000075664 10 1 -0.000011027 -0.000015622 -0.000023103 11 1 -0.000012127 0.000013918 -0.000023878 12 1 0.000127741 -0.000084267 -0.000095278 13 1 0.000030054 0.000012920 0.000038527 14 1 0.000022985 -0.000004363 0.000023929 15 6 -0.000050080 0.000036697 0.000051007 16 6 0.001319130 -0.001404962 -0.000916745 17 6 0.001393070 0.001314330 -0.000823293 18 1 -0.000028829 -0.000009220 -0.000029940 19 1 -0.000108719 0.000043039 0.000239441 20 1 -0.000118990 0.000001031 0.000210517 21 1 0.000004841 0.000001772 0.000004445 22 8 -0.000279673 0.000014526 -0.000053713 23 8 -0.000248200 -0.000016092 -0.000012229 ------------------------------------------------------------------- Cartesian Forces: Max 0.001759629 RMS 0.000567077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001192427 RMS 0.000191642 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07967 0.00151 0.00165 0.00178 0.00484 Eigenvalues --- 0.00725 0.00930 0.01000 0.01222 0.01442 Eigenvalues --- 0.01552 0.01641 0.01712 0.01827 0.01996 Eigenvalues --- 0.02216 0.02264 0.02445 0.02898 0.03012 Eigenvalues --- 0.03089 0.03441 0.03893 0.03920 0.04395 Eigenvalues --- 0.04599 0.04737 0.05080 0.05263 0.05423 Eigenvalues --- 0.05793 0.06222 0.06488 0.07571 0.09386 Eigenvalues --- 0.10120 0.10247 0.10556 0.12721 0.15723 Eigenvalues --- 0.18427 0.20121 0.22225 0.22772 0.23197 Eigenvalues --- 0.23575 0.24251 0.24977 0.26106 0.26338 Eigenvalues --- 0.26475 0.26626 0.27670 0.28292 0.29264 Eigenvalues --- 0.30093 0.32668 0.32786 0.35821 0.39684 Eigenvalues --- 0.51356 0.53191 0.60961 Eigenvectors required to have negative eigenvalues: R8 R16 D91 D97 D93 1 0.55535 0.49170 0.21310 -0.18365 -0.17872 D89 D100 D87 R17 R1 1 0.16831 0.14869 -0.14808 0.14032 0.13883 RFO step: Lambda0=4.988291917D-05 Lambda=-1.66367154D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00235774 RMS(Int)= 0.00000500 Iteration 2 RMS(Cart)= 0.00000445 RMS(Int)= 0.00000293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65797 0.00114 0.00000 -0.00031 -0.00031 2.65766 R2 2.62645 -0.00084 0.00000 0.00138 0.00138 2.62783 R3 2.05111 0.00001 0.00000 -0.00010 -0.00010 2.05101 R4 2.62651 -0.00089 0.00000 0.00128 0.00128 2.62779 R5 2.05112 0.00002 0.00000 -0.00010 -0.00010 2.05102 R6 2.84857 -0.00011 0.00000 0.00009 0.00009 2.84866 R7 2.05906 -0.00006 0.00000 -0.00005 -0.00005 2.05901 R8 4.06378 0.00119 0.00000 -0.01084 -0.01084 4.05294 R9 2.91200 0.00005 0.00000 -0.00005 -0.00006 2.91194 R10 2.09786 0.00000 0.00000 -0.00002 -0.00002 2.09784 R11 2.09494 0.00005 0.00000 -0.00003 -0.00003 2.09490 R12 2.84869 -0.00010 0.00000 0.00002 0.00002 2.84870 R13 2.09784 0.00000 0.00000 -0.00001 -0.00001 2.09783 R14 2.09488 0.00003 0.00000 0.00001 0.00001 2.09489 R15 2.05911 -0.00006 0.00000 -0.00006 -0.00006 2.05904 R16 4.06235 0.00093 0.00000 -0.01047 -0.01047 4.05188 R17 4.46249 0.00027 0.00000 0.00017 0.00017 4.46266 R18 4.30351 0.00001 0.00000 -0.00951 -0.00950 4.29401 R19 4.30687 0.00002 0.00000 -0.01237 -0.01237 4.29450 R20 2.07412 0.00001 0.00000 0.00002 0.00002 2.07414 R21 2.07532 0.00000 0.00000 -0.00002 -0.00002 2.07530 R22 2.74460 -0.00012 0.00000 -0.00003 -0.00003 2.74457 R23 2.74481 -0.00015 0.00000 -0.00024 -0.00024 2.74456 R24 2.64564 -0.00084 0.00000 0.00141 0.00141 2.64705 R25 2.02848 -0.00018 0.00000 0.00000 0.00000 2.02849 R26 2.66909 -0.00016 0.00000 0.00001 0.00000 2.66909 R27 2.02843 -0.00012 0.00000 0.00006 0.00006 2.02849 R28 2.66924 -0.00023 0.00000 -0.00020 -0.00020 2.66904 A1 2.05943 -0.00005 0.00000 -0.00096 -0.00096 2.05847 A2 2.09635 0.00003 0.00000 0.00058 0.00058 2.09693 A3 2.11457 0.00002 0.00000 0.00002 0.00002 2.11459 A4 2.05958 -0.00005 0.00000 -0.00109 -0.00109 2.05849 A5 2.09623 0.00003 0.00000 0.00068 0.00068 2.09692 A6 2.11455 0.00001 0.00000 0.00004 0.00004 2.11459 A7 2.09887 0.00006 0.00000 -0.00123 -0.00124 2.09763 A8 2.10676 -0.00005 0.00000 -0.00030 -0.00030 2.10646 A9 1.66726 0.00000 0.00000 0.00169 0.00169 1.66895 A10 2.00357 0.00003 0.00000 0.00013 0.00013 2.00369 A11 1.69365 -0.00007 0.00000 0.00343 0.00344 1.69709 A12 1.71248 -0.00003 0.00000 -0.00169 -0.00170 1.71078 A13 1.96955 0.00002 0.00000 -0.00070 -0.00070 1.96885 A14 1.88360 -0.00004 0.00000 0.00010 0.00010 1.88370 A15 1.91797 0.00002 0.00000 0.00029 0.00030 1.91826 A16 1.91217 0.00002 0.00000 0.00009 0.00009 1.91226 A17 1.92988 -0.00003 0.00000 0.00024 0.00024 1.93012 A18 1.84599 0.00000 0.00000 0.00002 0.00002 1.84601 A19 1.96959 0.00002 0.00000 -0.00075 -0.00075 1.96883 A20 1.91220 0.00002 0.00000 0.00008 0.00008 1.91228 A21 1.92985 -0.00003 0.00000 0.00025 0.00025 1.93010 A22 1.88361 -0.00002 0.00000 0.00010 0.00010 1.88371 A23 1.91787 0.00001 0.00000 0.00038 0.00039 1.91826 A24 1.84605 0.00000 0.00000 -0.00003 -0.00003 1.84602 A25 2.09886 0.00005 0.00000 -0.00128 -0.00129 2.09756 A26 2.10669 -0.00004 0.00000 -0.00030 -0.00030 2.10639 A27 1.66772 -0.00001 0.00000 0.00146 0.00146 1.66918 A28 1.54193 0.00005 0.00000 0.00159 0.00160 1.54352 A29 2.00328 0.00004 0.00000 0.00035 0.00035 2.00362 A30 1.69391 -0.00006 0.00000 0.00340 0.00340 1.69731 A31 2.14248 -0.00016 0.00000 0.00339 0.00339 2.14587 A32 1.71265 -0.00003 0.00000 -0.00184 -0.00184 1.71081 A33 1.38854 -0.00002 0.00000 -0.00215 -0.00215 1.38639 A34 2.15070 0.00004 0.00000 -0.00372 -0.00373 2.14697 A35 2.14944 0.00003 0.00000 -0.00262 -0.00262 2.14682 A36 2.02263 -0.00004 0.00000 0.00008 0.00008 2.02272 A37 1.89804 0.00008 0.00000 -0.00008 -0.00008 1.89796 A38 1.89782 0.00001 0.00000 0.00005 0.00005 1.89787 A39 1.88860 0.00001 0.00000 -0.00006 -0.00006 1.88854 A40 1.88855 0.00005 0.00000 0.00000 0.00000 1.88855 A41 1.86184 -0.00012 0.00000 0.00001 0.00001 1.86184 A42 1.88061 0.00012 0.00000 0.00032 0.00032 1.88093 A43 1.79266 -0.00018 0.00000 -0.00172 -0.00172 1.79094 A44 2.30230 0.00018 0.00000 -0.00112 -0.00113 2.30117 A45 1.90635 0.00009 0.00000 -0.00036 -0.00036 1.90599 A46 1.94181 -0.00012 0.00000 -0.00094 -0.00094 1.94087 A47 1.88087 -0.00005 0.00000 0.00001 0.00001 1.88088 A48 1.52716 -0.00003 0.00000 0.00589 0.00589 1.53305 A49 1.79224 -0.00015 0.00000 -0.00144 -0.00144 1.79080 A50 2.30327 0.00005 0.00000 -0.00205 -0.00206 2.30121 A51 1.90632 0.00013 0.00000 -0.00026 -0.00026 1.90606 A52 1.94143 -0.00007 0.00000 -0.00046 -0.00046 1.94097 A53 1.06849 -0.00001 0.00000 0.00325 0.00325 1.07174 A54 1.80834 0.00008 0.00000 0.00298 0.00297 1.81131 A55 1.80797 0.00009 0.00000 0.00326 0.00326 1.81124 A56 1.87428 -0.00005 0.00000 0.00021 0.00021 1.87449 A57 1.87426 -0.00005 0.00000 0.00025 0.00025 1.87451 D1 0.00027 -0.00002 0.00000 -0.00020 -0.00020 0.00006 D2 -2.97193 0.00006 0.00000 0.00216 0.00216 -2.96977 D3 2.97236 -0.00008 0.00000 -0.00253 -0.00253 2.96983 D4 0.00016 0.00000 0.00000 -0.00016 -0.00017 -0.00001 D5 -0.61080 0.00006 0.00000 -0.00547 -0.00546 -0.61626 D6 2.95652 -0.00006 0.00000 -0.00218 -0.00218 2.95434 D7 1.16089 -0.00001 0.00000 -0.00085 -0.00084 1.16005 D8 1.61579 -0.00008 0.00000 -0.00069 -0.00069 1.61510 D9 2.70215 0.00012 0.00000 -0.00317 -0.00317 2.69898 D10 -0.01371 0.00000 0.00000 0.00012 0.00012 -0.01360 D11 -1.80935 0.00005 0.00000 0.00145 0.00145 -1.80789 D12 -1.35445 -0.00001 0.00000 0.00161 0.00160 -1.35285 D13 0.61047 -0.00003 0.00000 0.00563 0.00563 0.61610 D14 -2.95578 0.00008 0.00000 0.00183 0.00183 -2.95395 D15 -1.16064 0.00003 0.00000 0.00081 0.00081 -1.15982 D16 -2.70238 -0.00012 0.00000 0.00330 0.00330 -2.69907 D17 0.01455 0.00000 0.00000 -0.00050 -0.00050 0.01406 D18 1.80970 -0.00005 0.00000 -0.00151 -0.00151 1.80819 D19 -0.58163 0.00003 0.00000 -0.00523 -0.00523 -0.58686 D20 1.53376 0.00004 0.00000 -0.00549 -0.00549 1.52828 D21 -2.74437 0.00003 0.00000 -0.00526 -0.00526 -2.74962 D22 2.96083 -0.00006 0.00000 -0.00156 -0.00156 2.95926 D23 -1.20696 -0.00005 0.00000 -0.00182 -0.00182 -1.20879 D24 0.79809 -0.00006 0.00000 -0.00160 -0.00159 0.79650 D25 1.17460 -0.00001 0.00000 -0.00140 -0.00140 1.17320 D26 -2.99319 0.00001 0.00000 -0.00166 -0.00166 -2.99486 D27 -0.98814 0.00000 0.00000 -0.00144 -0.00143 -0.98957 D28 1.01636 0.00006 0.00000 0.00053 0.00053 1.01689 D29 -1.31437 0.00004 0.00000 0.00037 0.00037 -1.31400 D30 3.02782 0.00012 0.00000 -0.00042 -0.00042 3.02740 D31 -1.10365 0.00001 0.00000 0.00079 0.00079 -1.10286 D32 2.84881 -0.00002 0.00000 0.00064 0.00063 2.84944 D33 0.90781 0.00006 0.00000 -0.00016 -0.00016 0.90766 D34 -3.13501 0.00001 0.00000 0.00026 0.00026 -3.13476 D35 0.81744 -0.00002 0.00000 0.00010 0.00010 0.81754 D36 -1.12355 0.00006 0.00000 -0.00069 -0.00069 -1.12425 D37 0.00012 -0.00002 0.00000 -0.00026 -0.00026 -0.00014 D38 2.09927 -0.00002 0.00000 -0.00057 -0.00057 2.09870 D39 -2.15592 -0.00003 0.00000 -0.00041 -0.00041 -2.15633 D40 -2.09897 0.00001 0.00000 0.00001 0.00001 -2.09896 D41 0.00018 0.00000 0.00000 -0.00030 -0.00030 -0.00012 D42 2.02818 -0.00001 0.00000 -0.00014 -0.00014 2.02804 D43 2.15628 0.00001 0.00000 -0.00021 -0.00020 2.15608 D44 -2.02775 0.00000 0.00000 -0.00051 -0.00051 -2.02827 D45 0.00024 0.00000 0.00000 -0.00035 -0.00035 -0.00011 D46 1.72444 0.00003 0.00000 -0.00285 -0.00285 1.72159 D47 -0.46122 0.00000 0.00000 -0.00234 -0.00234 -0.46355 D48 -2.52989 -0.00001 0.00000 -0.00258 -0.00258 -2.53246 D49 0.58160 -0.00002 0.00000 0.00551 0.00551 0.58711 D50 -2.96182 0.00008 0.00000 0.00229 0.00229 -2.95953 D51 -1.17533 0.00002 0.00000 0.00199 0.00199 -1.17334 D52 -1.33138 0.00000 0.00000 0.00145 0.00145 -1.32993 D53 -1.53386 -0.00004 0.00000 0.00581 0.00581 -1.52805 D54 1.20590 0.00006 0.00000 0.00259 0.00259 1.20849 D55 2.99239 0.00000 0.00000 0.00230 0.00230 2.99469 D56 2.83635 -0.00002 0.00000 0.00175 0.00175 2.83810 D57 2.74425 -0.00003 0.00000 0.00559 0.00558 2.74984 D58 -0.79917 0.00007 0.00000 0.00237 0.00236 -0.79680 D59 0.98732 0.00001 0.00000 0.00207 0.00207 0.98939 D60 0.83128 -0.00001 0.00000 0.00153 0.00152 0.83280 D61 0.46161 0.00001 0.00000 0.00223 0.00223 0.46384 D62 -1.72400 -0.00001 0.00000 0.00274 0.00274 -1.72127 D63 2.53033 0.00002 0.00000 0.00244 0.00244 2.53277 D64 -1.01662 -0.00003 0.00000 -0.00023 -0.00024 -1.01686 D65 -3.02821 -0.00010 0.00000 0.00083 0.00083 -3.02738 D66 1.10351 0.00000 0.00000 -0.00061 -0.00061 1.10290 D67 -0.90807 -0.00007 0.00000 0.00046 0.00046 -0.90762 D68 3.13468 0.00002 0.00000 0.00011 0.00011 3.13479 D69 1.12309 -0.00005 0.00000 0.00118 0.00118 1.12427 D70 -0.50571 -0.00001 0.00000 -0.00295 -0.00296 -0.50867 D71 1.20840 0.00005 0.00000 -0.00020 -0.00020 1.20820 D72 0.50543 0.00000 0.00000 0.00309 0.00309 0.50853 D73 -1.20929 -0.00003 0.00000 0.00082 0.00082 -1.20848 D74 2.59065 -0.00003 0.00000 -0.00254 -0.00255 2.58810 D75 -2.58974 -0.00002 0.00000 0.00177 0.00178 -2.58797 D76 -1.56131 0.00001 0.00000 -0.00263 -0.00263 -1.56395 D77 -0.45852 0.00003 0.00000 0.00168 0.00169 -0.45683 D78 0.45967 -0.00008 0.00000 -0.00264 -0.00264 0.45702 D79 1.56246 -0.00007 0.00000 0.00167 0.00168 1.56414 D80 1.99056 0.00001 0.00000 -0.00229 -0.00229 1.98827 D81 -2.08200 0.00002 0.00000 -0.00228 -0.00228 -2.08428 D82 -0.05351 0.00003 0.00000 -0.00231 -0.00231 -0.05582 D83 -1.99042 -0.00005 0.00000 0.00217 0.00217 -1.98825 D84 2.08232 -0.00004 0.00000 0.00204 0.00204 2.08435 D85 0.05379 -0.00001 0.00000 0.00211 0.00211 0.05590 D86 0.00010 -0.00001 0.00000 -0.00012 -0.00012 -0.00002 D87 1.79943 -0.00008 0.00000 0.00732 0.00731 1.80674 D88 -1.93467 0.00013 0.00000 0.00167 0.00167 -1.93300 D89 -1.79981 0.00015 0.00000 -0.00729 -0.00729 -1.80710 D90 -0.00047 0.00008 0.00000 0.00014 0.00014 -0.00033 D91 2.54861 0.00028 0.00000 -0.00550 -0.00550 2.54311 D92 1.93524 -0.00012 0.00000 -0.00213 -0.00213 1.93311 D93 -2.54861 -0.00018 0.00000 0.00530 0.00530 -2.54331 D94 0.00047 0.00002 0.00000 -0.00034 -0.00034 0.00013 D95 1.95860 0.00008 0.00000 -0.00174 -0.00174 1.95687 D96 -0.03429 -0.00001 0.00000 -0.00112 -0.00112 -0.03541 D97 -2.71298 -0.00031 0.00000 0.00302 0.00302 -2.70997 D98 -1.95942 0.00006 0.00000 0.00245 0.00245 -1.95698 D99 0.03354 -0.00002 0.00000 0.00166 0.00166 0.03521 D100 2.71344 0.00016 0.00000 -0.00334 -0.00334 2.71010 Item Value Threshold Converged? Maximum Force 0.001192 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.012432 0.001800 NO RMS Displacement 0.002359 0.001200 NO Predicted change in Energy= 1.663306D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.292862 0.870870 -0.005221 2 6 0 -2.292340 -0.535502 -0.003516 3 6 0 -1.358803 -1.185790 0.796050 4 6 0 -0.961328 -0.599713 2.126809 5 6 0 -0.961958 0.941219 2.124969 6 6 0 -1.359732 1.523773 0.792726 7 1 0 -2.891324 1.414823 -0.729058 8 1 0 -2.890406 -1.081645 -0.726035 9 1 0 -1.199210 -2.259646 0.703545 10 1 0 -1.676107 -0.970840 2.890839 11 1 0 -1.677126 1.313602 2.888017 12 1 0 -1.201227 2.597596 0.697824 13 1 0 0.030749 1.331785 2.426486 14 1 0 0.031734 -0.988763 2.429149 15 6 0 2.097630 0.170994 1.034810 16 6 0 0.357154 0.869063 -0.312302 17 6 0 0.357867 -0.531692 -0.310763 18 1 0 1.961345 0.172238 2.123904 19 1 0 0.093158 1.584238 -1.068001 20 1 0 0.094356 -1.248825 -1.064777 21 1 0 3.137488 0.171048 0.681615 22 8 0 1.430823 -0.994978 0.482328 23 8 0 1.429786 1.335103 0.479663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406374 0.000000 3 C 2.396738 1.390565 0.000000 4 C 2.912242 2.512767 1.507446 0.000000 5 C 2.512760 2.912227 2.539228 1.540933 0.000000 6 C 1.390588 2.396742 2.709566 2.539232 1.507469 7 H 1.085348 2.165401 3.381976 3.992395 3.477387 8 H 2.165398 1.085352 2.161804 3.477401 3.992382 9 H 3.390952 2.160449 1.089584 2.199464 3.510309 10 H 3.487040 2.991079 2.129561 1.110130 2.180031 11 H 2.990981 3.486923 3.274846 2.180041 1.110125 12 H 2.160444 3.390974 3.787940 3.510318 2.199449 13 H 3.394821 3.845571 3.305656 2.191965 1.108568 14 H 3.845535 3.394793 2.153933 1.108576 2.191980 15 C 4.565951 4.566080 3.720860 3.338214 3.338079 16 C 2.667750 3.014626 2.897477 3.137668 2.772283 17 C 3.014449 2.667960 2.144722 2.772483 3.137546 18 H 4.808278 4.808393 3.825025 3.022901 3.022753 19 H 2.707672 3.364079 3.640869 4.011034 3.423711 20 H 3.363715 2.707659 2.361846 3.423745 4.010806 21 H 5.518170 5.518301 4.697950 4.413949 4.413830 22 O 4.193439 3.782738 2.813688 2.929664 3.488915 23 O 3.782688 4.193667 3.772430 3.489129 2.929610 6 7 8 9 10 6 C 0.000000 7 H 2.161821 0.000000 8 H 3.381982 2.496470 0.000000 9 H 3.787873 4.291541 2.508292 0.000000 10 H 3.274945 4.502421 3.816881 2.583158 0.000000 11 H 2.129590 3.816772 4.502291 4.215260 2.284443 12 H 1.089599 2.508260 4.291563 4.857245 4.215277 13 H 2.153943 4.301496 4.929116 4.168897 2.903629 14 H 3.305585 4.929073 4.301478 2.471452 1.769237 15 C 3.720479 5.435807 5.436008 4.109367 4.357720 16 C 2.144162 3.320263 3.810916 3.639098 4.216576 17 C 2.897029 3.810660 3.320569 2.537545 3.818398 18 H 3.824687 5.764703 5.764882 4.233271 3.889200 19 H 2.361536 3.008440 4.015660 4.425385 5.033005 20 H 3.640329 4.015222 3.008571 2.412889 4.342662 21 H 4.697574 6.315342 6.315554 4.971489 5.418051 22 O 3.771956 5.094659 4.487836 2.926669 3.931224 23 O 2.813364 4.487689 5.094942 4.459143 4.558257 11 12 13 14 15 11 H 0.000000 12 H 2.583035 0.000000 13 H 1.769232 2.471501 0.000000 14 H 2.903729 4.168891 2.320549 0.000000 15 C 4.357604 4.109065 2.748853 2.749026 0.000000 16 C 3.818109 2.537072 2.796715 3.327607 2.308954 17 C 4.216456 3.638745 3.327475 2.796855 2.308920 18 H 3.889094 4.232958 2.272291 2.272553 1.097588 19 H 4.342491 2.412564 3.504150 4.342138 3.230632 20 H 5.032769 4.424958 4.341948 3.504151 3.230675 21 H 5.417947 4.971202 3.747494 3.747632 1.098204 22 O 4.558095 4.458780 3.339728 2.397415 1.452363 23 O 3.931098 2.926382 2.397381 3.339969 1.452361 16 17 18 19 20 16 C 0.000000 17 C 1.400756 0.000000 18 H 2.999016 2.999044 0.000000 19 H 1.073429 2.262883 3.958803 0.000000 20 H 2.262903 1.073431 3.958883 2.833065 0.000000 21 H 3.034033 3.033966 1.861051 3.784998 3.785047 22 O 2.293219 1.412396 2.082935 3.293209 2.060126 23 O 1.412424 2.293187 2.082867 2.060075 3.293228 21 22 23 21 H 0.000000 22 O 2.076544 0.000000 23 O 2.076549 2.330082 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 2.023250 -0.703555 -0.702331 2 6 0 2.023522 0.702819 -0.702658 3 6 0 1.094383 1.354789 0.100652 4 6 0 0.703282 0.770859 1.434240 5 6 0 0.703042 -0.770074 1.434626 6 6 0 1.093782 -1.354777 0.101244 7 1 0 2.617758 -1.248891 -1.428382 8 1 0 2.618250 1.247579 -1.428967 9 1 0 0.934927 2.428600 0.007398 10 1 0 1.422104 1.142684 2.194127 11 1 0 1.421832 -1.141760 2.194605 12 1 0 0.934202 -2.428645 0.008693 13 1 0 -0.288354 -1.159643 1.741699 14 1 0 -0.288028 1.160906 1.741009 15 6 0 -2.361562 0.000307 0.358760 16 6 0 -0.628276 -0.700691 -0.996080 17 6 0 -0.628199 0.700065 -0.996564 18 1 0 -2.219799 0.000559 1.447155 19 1 0 -0.368485 -1.417106 -1.752061 20 1 0 -0.368084 1.415959 -1.752930 21 1 0 -3.403184 0.000332 0.010801 22 8 0 -1.696892 1.165103 -0.198755 23 8 0 -1.697170 -1.164980 -0.198055 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000933 1.0978770 1.0232459 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3692345503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\excersise2_TS_bernyTS_exo_opt_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000374 0.000193 -0.000078 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543292820680E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044150 -0.000045005 -0.000053157 2 6 -0.000040662 0.000041496 -0.000051007 3 6 0.000033635 -0.000041304 0.000048099 4 6 -0.000007670 -0.000015486 -0.000007904 5 6 -0.000005323 0.000011662 -0.000013493 6 6 0.000023559 0.000053134 0.000063384 7 1 -0.000004166 0.000000876 0.000002223 8 1 -0.000002329 -0.000000899 0.000000447 9 1 -0.000004473 0.000002031 0.000003051 10 1 0.000003335 -0.000004520 0.000002974 11 1 0.000001969 0.000003831 0.000001912 12 1 0.000000125 -0.000003513 0.000000036 13 1 0.000007967 0.000010553 0.000000032 14 1 0.000006202 -0.000008030 -0.000002423 15 6 0.000008621 0.000006735 0.000026741 16 6 0.000020205 0.000072629 0.000008497 17 6 0.000019038 -0.000083760 0.000002322 18 1 -0.000011026 -0.000005800 -0.000018679 19 1 -0.000012590 0.000003241 -0.000001305 20 1 -0.000013386 -0.000001165 0.000012454 21 1 0.000001646 0.000000112 0.000001837 22 8 0.000007459 0.000005989 -0.000015317 23 8 0.000012015 -0.000002808 -0.000010722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083760 RMS 0.000024683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080430 RMS 0.000010602 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07946 0.00143 0.00156 0.00167 0.00484 Eigenvalues --- 0.00688 0.00928 0.00992 0.01238 0.01438 Eigenvalues --- 0.01561 0.01674 0.01705 0.01830 0.01987 Eigenvalues --- 0.02211 0.02262 0.02445 0.02898 0.03006 Eigenvalues --- 0.03091 0.03437 0.03876 0.03920 0.04392 Eigenvalues --- 0.04595 0.04728 0.05093 0.05270 0.05417 Eigenvalues --- 0.05795 0.06228 0.06470 0.07571 0.09385 Eigenvalues --- 0.10135 0.10247 0.10557 0.12720 0.15742 Eigenvalues --- 0.18427 0.20133 0.22227 0.22772 0.23198 Eigenvalues --- 0.23577 0.24256 0.24977 0.26112 0.26338 Eigenvalues --- 0.26478 0.26627 0.27670 0.28304 0.29267 Eigenvalues --- 0.30092 0.32668 0.32785 0.35963 0.39775 Eigenvalues --- 0.51356 0.53189 0.61071 Eigenvectors required to have negative eigenvalues: R8 R16 D91 D97 D93 1 0.55690 0.49409 0.20815 -0.18078 -0.17572 D89 R17 D100 D87 R1 1 0.16522 0.14962 0.14821 -0.14682 0.13722 RFO step: Lambda0=2.486634648D-10 Lambda=-1.34564446D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029964 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65766 0.00000 0.00000 -0.00005 -0.00005 2.65761 R2 2.62783 0.00008 0.00000 0.00015 0.00015 2.62798 R3 2.05101 0.00000 0.00000 -0.00001 -0.00001 2.05100 R4 2.62779 0.00008 0.00000 0.00016 0.00016 2.62795 R5 2.05102 0.00000 0.00000 -0.00001 -0.00001 2.05101 R6 2.84866 0.00000 0.00000 -0.00004 -0.00004 2.84862 R7 2.05901 0.00000 0.00000 -0.00002 -0.00002 2.05900 R8 4.05294 0.00000 0.00000 -0.00023 -0.00023 4.05270 R9 2.91194 0.00003 0.00000 0.00006 0.00006 2.91200 R10 2.09784 0.00000 0.00000 0.00001 0.00001 2.09785 R11 2.09490 0.00001 0.00000 0.00002 0.00002 2.09493 R12 2.84870 0.00000 0.00000 -0.00006 -0.00006 2.84864 R13 2.09783 0.00000 0.00000 0.00001 0.00001 2.09784 R14 2.09489 0.00001 0.00000 0.00004 0.00004 2.09493 R15 2.05904 0.00000 0.00000 -0.00003 -0.00003 2.05901 R16 4.05188 0.00001 0.00000 0.00028 0.00028 4.05216 R17 4.46266 0.00000 0.00000 -0.00026 -0.00026 4.46240 R18 4.29401 0.00001 0.00000 -0.00178 -0.00178 4.29223 R19 4.29450 0.00001 0.00000 -0.00292 -0.00292 4.29158 R20 2.07414 -0.00002 0.00000 -0.00003 -0.00003 2.07411 R21 2.07530 0.00000 0.00000 -0.00003 -0.00003 2.07528 R22 2.74457 0.00001 0.00000 0.00002 0.00002 2.74459 R23 2.74456 0.00001 0.00000 0.00000 0.00000 2.74457 R24 2.64705 0.00007 0.00000 0.00017 0.00017 2.64721 R25 2.02849 0.00001 0.00000 0.00000 0.00000 2.02849 R26 2.66909 0.00000 0.00000 -0.00005 -0.00005 2.66904 R27 2.02849 0.00000 0.00000 -0.00002 -0.00002 2.02847 R28 2.66904 -0.00001 0.00000 -0.00005 -0.00005 2.66899 A1 2.05847 0.00000 0.00000 0.00000 0.00000 2.05846 A2 2.09693 0.00000 0.00000 0.00005 0.00005 2.09698 A3 2.11459 0.00000 0.00000 -0.00004 -0.00004 2.11456 A4 2.05849 0.00000 0.00000 -0.00001 -0.00001 2.05848 A5 2.09692 0.00000 0.00000 0.00006 0.00006 2.09697 A6 2.11459 0.00000 0.00000 -0.00004 -0.00004 2.11456 A7 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A8 2.10646 0.00000 0.00000 -0.00006 -0.00006 2.10639 A9 1.66895 0.00000 0.00000 0.00009 0.00009 1.66904 A10 2.00369 0.00000 0.00000 0.00000 0.00000 2.00370 A11 1.69709 -0.00001 0.00000 0.00003 0.00003 1.69711 A12 1.71078 0.00000 0.00000 0.00003 0.00003 1.71081 A13 1.96885 0.00001 0.00000 0.00000 0.00000 1.96886 A14 1.88370 0.00000 0.00000 0.00002 0.00002 1.88372 A15 1.91826 0.00000 0.00000 -0.00001 -0.00001 1.91826 A16 1.91226 0.00000 0.00000 -0.00001 -0.00001 1.91225 A17 1.93012 0.00000 0.00000 0.00004 0.00004 1.93016 A18 1.84601 0.00000 0.00000 -0.00006 -0.00006 1.84596 A19 1.96883 0.00001 0.00000 0.00001 0.00001 1.96884 A20 1.91228 0.00000 0.00000 -0.00003 -0.00003 1.91225 A21 1.93010 0.00000 0.00000 0.00006 0.00006 1.93016 A22 1.88371 0.00000 0.00000 0.00000 0.00000 1.88372 A23 1.91826 0.00000 0.00000 0.00000 0.00000 1.91826 A24 1.84602 0.00000 0.00000 -0.00006 -0.00006 1.84596 A25 2.09756 0.00000 0.00000 0.00001 0.00001 2.09758 A26 2.10639 0.00000 0.00000 -0.00003 -0.00003 2.10636 A27 1.66918 0.00000 0.00000 0.00000 0.00000 1.66918 A28 1.54352 0.00000 0.00000 -0.00002 -0.00002 1.54350 A29 2.00362 0.00000 0.00000 0.00006 0.00006 2.00369 A30 1.69731 -0.00001 0.00000 -0.00011 -0.00011 1.69720 A31 2.14587 0.00000 0.00000 -0.00008 -0.00008 2.14579 A32 1.71081 0.00000 0.00000 0.00000 0.00000 1.71081 A33 1.38639 0.00000 0.00000 -0.00002 -0.00002 1.38638 A34 2.14697 0.00000 0.00000 -0.00058 -0.00058 2.14639 A35 2.14682 0.00000 0.00000 -0.00017 -0.00017 2.14665 A36 2.02272 0.00000 0.00000 0.00013 0.00013 2.02284 A37 1.89796 -0.00001 0.00000 -0.00011 -0.00011 1.89785 A38 1.89787 0.00000 0.00000 -0.00001 -0.00001 1.89787 A39 1.88854 0.00000 0.00000 0.00001 0.00001 1.88855 A40 1.88855 0.00000 0.00000 0.00001 0.00001 1.88856 A41 1.86184 0.00001 0.00000 -0.00004 -0.00004 1.86180 A42 1.88093 0.00000 0.00000 0.00001 0.00001 1.88094 A43 1.79094 0.00001 0.00000 0.00031 0.00031 1.79125 A44 2.30117 0.00000 0.00000 -0.00002 -0.00002 2.30115 A45 1.90599 -0.00001 0.00000 -0.00002 -0.00002 1.90597 A46 1.94087 0.00001 0.00000 0.00005 0.00005 1.94092 A47 1.88088 0.00000 0.00000 -0.00004 -0.00004 1.88084 A48 1.53305 -0.00001 0.00000 -0.00006 -0.00006 1.53299 A49 1.79080 0.00001 0.00000 0.00037 0.00037 1.79117 A50 2.30121 0.00001 0.00000 -0.00002 -0.00002 2.30119 A51 1.90606 -0.00001 0.00000 -0.00005 -0.00005 1.90601 A52 1.94097 0.00000 0.00000 -0.00004 -0.00004 1.94093 A53 1.07174 0.00000 0.00000 0.00073 0.00073 1.07247 A54 1.81131 0.00001 0.00000 0.00083 0.00083 1.81215 A55 1.81124 0.00001 0.00000 0.00102 0.00102 1.81226 A56 1.87449 0.00001 0.00000 0.00002 0.00002 1.87451 A57 1.87451 0.00000 0.00000 0.00001 0.00001 1.87452 D1 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00003 D2 -2.96977 0.00000 0.00000 -0.00008 -0.00008 -2.96985 D3 2.96983 0.00000 0.00000 0.00004 0.00004 2.96988 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 -0.61626 0.00001 0.00000 0.00004 0.00004 -0.61622 D6 2.95434 0.00000 0.00000 -0.00010 -0.00010 2.95425 D7 1.16005 0.00000 0.00000 -0.00009 -0.00009 1.15996 D8 1.61510 0.00000 0.00000 -0.00007 -0.00007 1.61503 D9 2.69898 0.00000 0.00000 -0.00005 -0.00005 2.69893 D10 -0.01360 0.00000 0.00000 -0.00019 -0.00019 -0.01378 D11 -1.80789 0.00000 0.00000 -0.00018 -0.00018 -1.80807 D12 -1.35285 0.00000 0.00000 -0.00016 -0.00016 -1.35300 D13 0.61610 -0.00001 0.00000 0.00001 0.00001 0.61611 D14 -2.95395 0.00000 0.00000 -0.00015 -0.00015 -2.95410 D15 -1.15982 0.00000 0.00000 -0.00008 -0.00008 -1.15990 D16 -2.69907 0.00000 0.00000 0.00006 0.00006 -2.69901 D17 0.01406 0.00000 0.00000 -0.00009 -0.00009 0.01396 D18 1.80819 0.00000 0.00000 -0.00002 -0.00002 1.80817 D19 -0.58686 0.00000 0.00000 0.00000 0.00000 -0.58686 D20 1.52828 0.00000 0.00000 0.00000 0.00000 1.52828 D21 -2.74962 0.00000 0.00000 -0.00006 -0.00006 -2.74968 D22 2.95926 0.00000 0.00000 0.00016 0.00016 2.95943 D23 -1.20879 0.00000 0.00000 0.00017 0.00017 -1.20862 D24 0.79650 0.00000 0.00000 0.00011 0.00011 0.79661 D25 1.17320 0.00000 0.00000 0.00012 0.00012 1.17331 D26 -2.99486 0.00001 0.00000 0.00012 0.00012 -2.99473 D27 -0.98957 0.00000 0.00000 0.00006 0.00006 -0.98951 D28 1.01689 0.00000 0.00000 0.00008 0.00008 1.01697 D29 -1.31400 0.00000 0.00000 0.00014 0.00014 -1.31386 D30 3.02740 0.00000 0.00000 0.00018 0.00018 3.02758 D31 -1.10286 0.00000 0.00000 0.00006 0.00006 -1.10279 D32 2.84944 0.00000 0.00000 0.00012 0.00012 2.84956 D33 0.90766 0.00000 0.00000 0.00016 0.00016 0.90781 D34 -3.13476 0.00000 0.00000 0.00004 0.00004 -3.13471 D35 0.81754 0.00000 0.00000 0.00010 0.00010 0.81764 D36 -1.12425 0.00000 0.00000 0.00014 0.00014 -1.12411 D37 -0.00014 0.00000 0.00000 0.00001 0.00001 -0.00013 D38 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 D39 -2.15633 0.00000 0.00000 -0.00005 -0.00005 -2.15638 D40 -2.09896 0.00000 0.00000 -0.00001 -0.00001 -2.09898 D41 -0.00012 0.00000 0.00000 -0.00002 -0.00002 -0.00014 D42 2.02804 0.00000 0.00000 -0.00007 -0.00007 2.02797 D43 2.15608 0.00000 0.00000 0.00003 0.00003 2.15611 D44 -2.02827 0.00000 0.00000 0.00003 0.00003 -2.02824 D45 -0.00011 0.00000 0.00000 -0.00002 -0.00002 -0.00013 D46 1.72159 0.00001 0.00000 0.00012 0.00012 1.72171 D47 -0.46355 0.00000 0.00000 0.00009 0.00009 -0.46347 D48 -2.53246 0.00000 0.00000 0.00011 0.00011 -2.53235 D49 0.58711 0.00000 0.00000 -0.00002 -0.00002 0.58708 D50 -2.95953 0.00000 0.00000 0.00009 0.00009 -2.95945 D51 -1.17334 0.00000 0.00000 0.00004 0.00004 -1.17329 D52 -1.32993 0.00000 0.00000 0.00007 0.00007 -1.32986 D53 -1.52805 -0.00001 0.00000 0.00000 0.00000 -1.52805 D54 1.20849 0.00000 0.00000 0.00011 0.00011 1.20860 D55 2.99469 0.00000 0.00000 0.00007 0.00007 2.99476 D56 2.83810 0.00000 0.00000 0.00009 0.00009 2.83819 D57 2.74984 0.00000 0.00000 0.00007 0.00007 2.74990 D58 -0.79680 0.00000 0.00000 0.00018 0.00018 -0.79663 D59 0.98939 0.00000 0.00000 0.00013 0.00013 0.98953 D60 0.83280 0.00000 0.00000 0.00016 0.00016 0.83296 D61 0.46384 0.00000 0.00000 -0.00032 -0.00032 0.46352 D62 -1.72127 0.00000 0.00000 -0.00038 -0.00038 -1.72164 D63 2.53277 0.00000 0.00000 -0.00035 -0.00035 2.53242 D64 -1.01686 0.00000 0.00000 0.00010 0.00010 -1.01677 D65 -3.02738 0.00000 0.00000 -0.00003 -0.00003 -3.02741 D66 1.10290 0.00000 0.00000 0.00009 0.00009 1.10299 D67 -0.90762 0.00000 0.00000 -0.00004 -0.00004 -0.90765 D68 3.13479 0.00000 0.00000 0.00013 0.00013 3.13492 D69 1.12427 0.00000 0.00000 0.00000 0.00000 1.12427 D70 -0.50867 0.00000 0.00000 0.00019 0.00019 -0.50848 D71 1.20820 0.00000 0.00000 0.00106 0.00106 1.20926 D72 0.50853 0.00000 0.00000 -0.00005 -0.00005 0.50848 D73 -1.20848 0.00000 0.00000 -0.00060 -0.00060 -1.20908 D74 2.58810 0.00000 0.00000 -0.00068 -0.00068 2.58743 D75 -2.58797 0.00000 0.00000 0.00036 0.00036 -2.58760 D76 -1.56395 -0.00001 0.00000 -0.00066 -0.00066 -1.56460 D77 -0.45683 0.00000 0.00000 0.00038 0.00038 -0.45645 D78 0.45702 0.00000 0.00000 -0.00077 -0.00078 0.45625 D79 1.56414 0.00000 0.00000 0.00026 0.00027 1.56441 D80 1.98827 -0.00001 0.00000 -0.00147 -0.00147 1.98680 D81 -2.08428 -0.00001 0.00000 -0.00138 -0.00138 -2.08566 D82 -0.05582 0.00000 0.00000 -0.00138 -0.00138 -0.05720 D83 -1.98825 0.00001 0.00000 0.00146 0.00146 -1.98679 D84 2.08435 0.00001 0.00000 0.00130 0.00130 2.08566 D85 0.05590 0.00000 0.00000 0.00131 0.00131 0.05720 D86 -0.00002 0.00000 0.00000 -0.00009 -0.00009 -0.00012 D87 1.80674 -0.00001 0.00000 -0.00023 -0.00023 1.80652 D88 -1.93300 -0.00001 0.00000 -0.00048 -0.00048 -1.93348 D89 -1.80710 0.00001 0.00000 0.00031 0.00031 -1.80679 D90 -0.00033 0.00000 0.00000 0.00017 0.00017 -0.00016 D91 2.54311 0.00000 0.00000 -0.00008 -0.00008 2.54303 D92 1.93311 0.00001 0.00000 0.00027 0.00027 1.93337 D93 -2.54331 0.00000 0.00000 0.00013 0.00013 -2.54318 D94 0.00013 0.00000 0.00000 -0.00012 -0.00012 0.00001 D95 1.95687 0.00000 0.00000 -0.00060 -0.00060 1.95627 D96 -0.03541 0.00000 0.00000 -0.00075 -0.00075 -0.03616 D97 -2.70997 0.00000 0.00000 -0.00076 -0.00076 -2.71073 D98 -1.95698 0.00000 0.00000 0.00083 0.00083 -1.95614 D99 0.03521 0.00000 0.00000 0.00095 0.00095 0.03615 D100 2.71010 0.00001 0.00000 0.00076 0.00076 2.71085 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002481 0.001800 NO RMS Displacement 0.000300 0.001200 YES Predicted change in Energy=-6.715848D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.292972 0.870867 -0.005185 2 6 0 -2.292357 -0.535480 -0.003494 3 6 0 -1.358639 -1.185741 0.796027 4 6 0 -0.961094 -0.599653 2.126738 5 6 0 -0.961842 0.941310 2.124919 6 6 0 -1.359779 1.523855 0.792759 7 1 0 -2.891551 1.414836 -0.728908 8 1 0 -2.890468 -1.081705 -0.725909 9 1 0 -1.199122 -2.259601 0.703551 10 1 0 -1.675765 -0.970832 2.890849 11 1 0 -1.676980 1.313603 2.888049 12 1 0 -1.201308 2.597659 0.697775 13 1 0 0.030843 1.332019 2.426397 14 1 0 0.032011 -0.988681 2.429009 15 6 0 2.097483 0.170884 1.034936 16 6 0 0.357209 0.869067 -0.312351 17 6 0 0.357880 -0.531777 -0.310861 18 1 0 1.960032 0.171961 2.123868 19 1 0 0.092931 1.584260 -1.067938 20 1 0 0.094178 -1.248851 -1.064848 21 1 0 3.137662 0.170990 0.682731 22 8 0 1.431196 -0.995044 0.481704 23 8 0 1.430119 1.335010 0.479244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406349 0.000000 3 C 2.396780 1.390649 0.000000 4 C 2.912288 2.512821 1.507425 0.000000 5 C 2.512809 2.912271 2.539241 1.540964 0.000000 6 C 1.390668 2.396786 2.709598 2.539240 1.507436 7 H 1.085345 2.165408 3.382048 3.992435 3.477403 8 H 2.165406 1.085348 2.161855 3.477421 3.992419 9 H 3.390965 2.160479 1.089575 2.199442 3.510330 10 H 3.487092 2.991144 2.129562 1.110133 2.180051 11 H 2.991030 3.486950 3.274845 2.180053 1.110131 12 H 2.160484 3.390977 3.787944 3.510333 2.199448 13 H 3.394903 3.845671 3.305734 2.192052 1.108587 14 H 3.845616 3.394871 2.153919 1.108588 2.192049 15 C 4.565953 4.565960 3.720522 3.337762 3.337827 16 C 2.667923 3.014689 2.897390 3.137549 2.772255 17 C 3.014608 2.668004 2.144599 2.772398 3.137623 18 H 4.807221 4.807178 3.823622 3.021320 3.021464 19 H 2.707564 3.363917 3.640648 4.010785 3.423486 20 H 3.363715 2.707568 2.361677 3.423636 4.010810 21 H 5.518590 5.518615 4.697900 4.413484 4.413528 22 O 4.193818 3.783050 2.813954 2.930106 3.489448 23 O 3.783055 4.193877 3.772493 3.489278 2.929969 6 7 8 9 10 6 C 0.000000 7 H 2.161869 0.000000 8 H 3.382056 2.496543 0.000000 9 H 3.787916 4.291589 2.508276 0.000000 10 H 3.274950 4.502464 3.816901 2.583096 0.000000 11 H 2.129569 3.816779 4.502304 4.215230 2.284437 12 H 1.089582 2.508268 4.291602 4.857263 4.215306 13 H 2.153928 4.301533 4.929214 4.169022 2.903678 14 H 3.305636 4.929152 4.301517 2.471463 1.769213 15 C 3.720463 5.435901 5.435919 4.109097 4.357216 16 C 2.144309 3.320515 3.811030 3.639064 4.216480 17 C 2.897232 3.810888 3.320610 2.537452 3.818302 18 H 3.823691 5.763759 5.763702 4.232026 3.887577 19 H 2.361399 3.008450 4.015597 4.425250 5.032770 20 H 3.640412 4.015304 3.008477 2.412774 4.342526 21 H 4.697800 6.315954 6.316000 4.971509 5.417436 22 O 3.772419 5.095021 4.488053 2.926926 3.931637 23 O 2.813802 4.488076 5.095133 4.459199 4.558428 11 12 13 14 15 11 H 0.000000 12 H 2.583091 0.000000 13 H 1.769214 2.471472 0.000000 14 H 2.903769 4.168942 2.320702 0.000000 15 C 4.357339 4.109129 2.748709 2.748491 0.000000 16 C 3.818127 2.537195 2.796709 3.327467 2.308939 17 C 4.216528 3.638926 3.327653 2.796755 2.308923 18 H 3.887823 4.232236 2.271349 2.271006 1.097573 19 H 4.342311 2.412420 3.503977 4.341932 3.230780 20 H 5.032749 4.425016 4.342084 3.504082 3.230785 21 H 5.417542 4.971480 3.747090 3.746917 1.098189 22 O 4.558629 4.459179 3.340365 2.397865 1.452375 23 O 3.931521 2.926849 2.397788 3.340035 1.452364 16 17 18 19 20 16 C 0.000000 17 C 1.400846 0.000000 18 H 2.998359 2.998340 0.000000 19 H 1.073431 2.262958 3.958317 0.000000 20 H 2.262966 1.073419 3.958285 2.833113 0.000000 21 H 3.034537 3.034518 1.861098 3.785837 3.785865 22 O 2.293225 1.412368 2.082851 3.293198 2.060062 23 O 1.412395 2.293221 2.082853 2.060089 3.293220 21 22 23 21 H 0.000000 22 O 2.076553 0.000000 23 O 2.076548 2.330056 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 2.023463 -0.703122 -0.702565 2 6 0 2.023501 0.703227 -0.702441 3 6 0 1.094165 1.354810 0.101102 4 6 0 0.703138 0.770388 1.434474 5 6 0 0.703171 -0.770576 1.434370 6 6 0 1.094049 -1.354789 0.100851 7 1 0 2.618097 -1.248173 -1.428721 8 1 0 2.618173 1.248369 -1.428502 9 1 0 0.934672 2.428640 0.008242 10 1 0 1.421863 1.142086 2.194519 11 1 0 1.422018 -1.142350 2.194261 12 1 0 0.934605 -2.428623 0.007874 13 1 0 -0.288143 -1.160489 1.741338 14 1 0 -0.288235 1.160213 1.741366 15 6 0 -2.361315 0.000054 0.359130 16 6 0 -0.628248 -0.700436 -0.996227 17 6 0 -0.628269 0.700410 -0.996297 18 1 0 -2.218317 0.000125 1.447347 19 1 0 -0.368150 -1.416592 -1.752351 20 1 0 -0.368086 1.416522 -1.752417 21 1 0 -3.403274 0.000038 0.012229 22 8 0 -1.697321 1.165056 -0.198790 23 8 0 -1.697323 -1.165000 -0.198656 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000512 1.0978119 1.0231913 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3655667759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\excersise2_TS_bernyTS_exo_opt_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000163 -0.000007 -0.000046 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543300112537E-02 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001867 -0.000026988 -0.000013814 2 6 -0.000001498 0.000028792 -0.000014879 3 6 0.000017286 -0.000008557 0.000000326 4 6 -0.000003115 -0.000000036 0.000004601 5 6 -0.000002917 0.000000068 0.000003193 6 6 0.000008580 0.000007644 0.000005525 7 1 -0.000002384 -0.000000008 0.000002332 8 1 -0.000001730 0.000000200 0.000001758 9 1 -0.000002988 -0.000001731 0.000001351 10 1 0.000002041 -0.000001770 0.000001881 11 1 0.000001834 0.000001724 0.000001881 12 1 -0.000002226 0.000000754 0.000001710 13 1 0.000000917 0.000001185 -0.000003249 14 1 0.000000315 -0.000001801 -0.000003399 15 6 0.000000352 -0.000001136 0.000007423 16 6 -0.000007786 0.000022817 0.000002863 17 6 -0.000007260 -0.000019900 0.000004681 18 1 0.000001984 0.000000349 -0.000001633 19 1 -0.000000150 -0.000000818 -0.000002067 20 1 -0.000008236 -0.000001637 0.000000291 21 1 -0.000000110 -0.000000034 -0.000000131 22 8 0.000004898 0.000001358 0.000001984 23 8 0.000000325 -0.000000474 -0.000002631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028792 RMS 0.000007502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016829 RMS 0.000002881 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 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07782 0.00149 0.00166 0.00176 0.00484 Eigenvalues --- 0.00691 0.00925 0.00987 0.01242 0.01411 Eigenvalues --- 0.01561 0.01672 0.01707 0.01826 0.01985 Eigenvalues --- 0.02206 0.02261 0.02445 0.02899 0.02997 Eigenvalues --- 0.03093 0.03434 0.03866 0.03922 0.04390 Eigenvalues --- 0.04597 0.04724 0.05096 0.05273 0.05413 Eigenvalues --- 0.05797 0.06228 0.06462 0.07571 0.09384 Eigenvalues --- 0.10142 0.10248 0.10556 0.12720 0.15755 Eigenvalues --- 0.18427 0.20144 0.22230 0.22773 0.23201 Eigenvalues --- 0.23579 0.24259 0.24977 0.26118 0.26339 Eigenvalues --- 0.26480 0.26628 0.27670 0.28315 0.29270 Eigenvalues --- 0.30093 0.32669 0.32785 0.36088 0.39869 Eigenvalues --- 0.51356 0.53189 0.61205 Eigenvectors required to have negative eigenvalues: R8 R16 D91 D93 D97 1 0.55781 0.49389 0.20563 -0.17438 -0.17421 D89 R17 D87 D100 R1 1 0.16470 0.15431 -0.14728 0.14341 0.13398 RFO step: Lambda0=3.165537707D-09 Lambda=-1.26113081D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65761 -0.00002 0.00000 -0.00003 -0.00003 2.65758 R2 2.62798 0.00001 0.00000 0.00000 0.00000 2.62798 R3 2.05100 0.00000 0.00000 0.00000 0.00000 2.05101 R4 2.62795 0.00001 0.00000 0.00001 0.00001 2.62796 R5 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R6 2.84862 0.00000 0.00000 0.00001 0.00001 2.84863 R7 2.05900 0.00000 0.00000 0.00000 0.00000 2.05900 R8 4.05270 -0.00001 0.00000 -0.00005 -0.00005 4.05266 R9 2.91200 0.00000 0.00000 0.00001 0.00001 2.91201 R10 2.09785 0.00000 0.00000 -0.00001 -0.00001 2.09784 R11 2.09493 0.00000 0.00000 0.00001 0.00001 2.09494 R12 2.84864 0.00000 0.00000 0.00000 0.00000 2.84864 R13 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R14 2.09493 0.00000 0.00000 0.00001 0.00001 2.09494 R15 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R16 4.05216 -0.00001 0.00000 0.00014 0.00014 4.05230 R17 4.46240 0.00000 0.00000 0.00014 0.00014 4.46254 R18 4.29223 0.00000 0.00000 -0.00051 -0.00051 4.29171 R19 4.29158 0.00000 0.00000 -0.00016 -0.00016 4.29142 R20 2.07411 0.00000 0.00000 -0.00001 -0.00001 2.07410 R21 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R22 2.74459 0.00000 0.00000 0.00000 0.00000 2.74459 R23 2.74457 0.00000 0.00000 0.00001 0.00001 2.74458 R24 2.64721 0.00001 0.00000 0.00002 0.00002 2.64723 R25 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R26 2.66904 0.00000 0.00000 -0.00001 -0.00001 2.66903 R27 2.02847 0.00000 0.00000 0.00001 0.00001 2.02847 R28 2.66899 0.00000 0.00000 0.00001 0.00001 2.66900 A1 2.05846 0.00000 0.00000 0.00002 0.00002 2.05848 A2 2.09698 0.00000 0.00000 0.00001 0.00001 2.09698 A3 2.11456 0.00000 0.00000 -0.00001 -0.00001 2.11455 A4 2.05848 0.00000 0.00000 0.00002 0.00002 2.05849 A5 2.09697 0.00000 0.00000 0.00001 0.00001 2.09698 A6 2.11456 0.00000 0.00000 -0.00001 -0.00001 2.11454 A7 2.09763 0.00000 0.00000 0.00002 0.00002 2.09765 A8 2.10639 0.00000 0.00000 -0.00002 -0.00002 2.10637 A9 1.66904 0.00000 0.00000 -0.00005 -0.00005 1.66898 A10 2.00370 0.00000 0.00000 -0.00001 -0.00001 2.00369 A11 1.69711 0.00000 0.00000 -0.00001 -0.00001 1.69710 A12 1.71081 0.00000 0.00000 0.00008 0.00008 1.71089 A13 1.96886 0.00000 0.00000 0.00001 0.00001 1.96886 A14 1.88372 0.00000 0.00000 0.00002 0.00002 1.88374 A15 1.91826 0.00000 0.00000 -0.00004 -0.00004 1.91822 A16 1.91225 0.00000 0.00000 0.00002 0.00002 1.91227 A17 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A18 1.84596 0.00000 0.00000 -0.00001 -0.00001 1.84595 A19 1.96884 0.00000 0.00000 0.00001 0.00001 1.96885 A20 1.91225 0.00000 0.00000 0.00002 0.00002 1.91227 A21 1.93016 0.00000 0.00000 0.00000 0.00000 1.93017 A22 1.88372 0.00000 0.00000 0.00002 0.00002 1.88374 A23 1.91826 0.00000 0.00000 -0.00005 -0.00005 1.91821 A24 1.84596 0.00000 0.00000 -0.00001 -0.00001 1.84595 A25 2.09758 0.00000 0.00000 0.00004 0.00004 2.09762 A26 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A27 1.66918 0.00000 0.00000 -0.00011 -0.00011 1.66906 A28 1.54350 0.00000 0.00000 -0.00013 -0.00013 1.54337 A29 2.00369 0.00000 0.00000 -0.00001 -0.00001 2.00368 A30 1.69720 0.00000 0.00000 -0.00002 -0.00002 1.69718 A31 2.14579 0.00000 0.00000 -0.00002 -0.00002 2.14577 A32 1.71081 0.00000 0.00000 0.00006 0.00006 1.71087 A33 1.38638 0.00000 0.00000 0.00009 0.00009 1.38647 A34 2.14639 0.00000 0.00000 0.00007 0.00007 2.14646 A35 2.14665 0.00000 0.00000 -0.00006 -0.00006 2.14659 A36 2.02284 0.00000 0.00000 0.00001 0.00001 2.02285 A37 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A38 1.89787 0.00000 0.00000 0.00001 0.00001 1.89787 A39 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A40 1.88856 0.00000 0.00000 -0.00001 -0.00001 1.88855 A41 1.86180 0.00000 0.00000 -0.00001 -0.00001 1.86179 A42 1.88094 0.00000 0.00000 -0.00002 -0.00002 1.88092 A43 1.79125 0.00000 0.00000 -0.00002 -0.00002 1.79123 A44 2.30115 0.00000 0.00000 0.00001 0.00001 2.30116 A45 1.90597 0.00000 0.00000 0.00000 0.00000 1.90597 A46 1.94092 0.00000 0.00000 0.00001 0.00001 1.94093 A47 1.88084 0.00000 0.00000 0.00002 0.00002 1.88086 A48 1.53299 0.00000 0.00000 -0.00009 -0.00009 1.53290 A49 1.79117 0.00000 0.00000 0.00004 0.00004 1.79121 A50 2.30119 0.00000 0.00000 0.00001 0.00001 2.30119 A51 1.90601 0.00000 0.00000 -0.00001 -0.00001 1.90600 A52 1.94093 0.00000 0.00000 0.00003 0.00003 1.94096 A53 1.07247 0.00000 0.00000 0.00010 0.00010 1.07257 A54 1.81215 0.00000 0.00000 0.00009 0.00009 1.81223 A55 1.81226 0.00000 0.00000 0.00002 0.00002 1.81228 A56 1.87451 0.00000 0.00000 0.00001 0.00001 1.87452 A57 1.87452 0.00000 0.00000 0.00001 0.00001 1.87452 D1 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D2 -2.96985 0.00000 0.00000 -0.00008 -0.00008 -2.96993 D3 2.96988 0.00000 0.00000 0.00008 0.00008 2.96996 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 -0.61622 0.00000 0.00000 0.00013 0.00013 -0.61610 D6 2.95425 0.00000 0.00000 0.00005 0.00005 2.95429 D7 1.15996 0.00000 0.00000 0.00004 0.00004 1.16000 D8 1.61503 0.00000 0.00000 0.00002 0.00002 1.61505 D9 2.69893 0.00000 0.00000 0.00003 0.00003 2.69896 D10 -0.01378 0.00000 0.00000 -0.00005 -0.00005 -0.01383 D11 -1.80807 0.00000 0.00000 -0.00005 -0.00005 -1.80812 D12 -1.35300 0.00000 0.00000 -0.00007 -0.00007 -1.35308 D13 0.61611 0.00000 0.00000 -0.00009 -0.00009 0.61603 D14 -2.95410 0.00000 0.00000 -0.00011 -0.00011 -2.95421 D15 -1.15990 0.00000 0.00000 -0.00005 -0.00005 -1.15995 D16 -2.69901 0.00000 0.00000 -0.00001 -0.00001 -2.69902 D17 0.01396 0.00000 0.00000 -0.00003 -0.00003 0.01393 D18 1.80817 0.00000 0.00000 0.00003 0.00003 1.80819 D19 -0.58686 0.00000 0.00000 0.00007 0.00007 -0.58679 D20 1.52828 0.00000 0.00000 0.00012 0.00012 1.52839 D21 -2.74968 0.00000 0.00000 0.00010 0.00010 -2.74959 D22 2.95943 0.00000 0.00000 0.00009 0.00009 2.95952 D23 -1.20862 0.00000 0.00000 0.00014 0.00014 -1.20848 D24 0.79661 0.00000 0.00000 0.00012 0.00012 0.79672 D25 1.17331 0.00000 0.00000 0.00000 0.00000 1.17332 D26 -2.99473 0.00000 0.00000 0.00005 0.00005 -2.99468 D27 -0.98951 0.00000 0.00000 0.00003 0.00003 -0.98948 D28 1.01697 0.00000 0.00000 -0.00005 -0.00005 1.01692 D29 -1.31386 0.00000 0.00000 -0.00003 -0.00003 -1.31389 D30 3.02758 0.00000 0.00000 -0.00004 -0.00004 3.02754 D31 -1.10279 0.00000 0.00000 -0.00006 -0.00006 -1.10286 D32 2.84956 0.00000 0.00000 -0.00004 -0.00004 2.84952 D33 0.90781 0.00000 0.00000 -0.00005 -0.00005 0.90776 D34 -3.13471 0.00000 0.00000 -0.00006 -0.00006 -3.13478 D35 0.81764 0.00000 0.00000 -0.00004 -0.00004 0.81760 D36 -1.12411 0.00000 0.00000 -0.00005 -0.00005 -1.12415 D37 -0.00013 0.00000 0.00000 0.00004 0.00004 -0.00009 D38 2.09870 0.00000 0.00000 0.00010 0.00010 2.09880 D39 -2.15638 0.00000 0.00000 0.00010 0.00010 -2.15628 D40 -2.09898 0.00000 0.00000 -0.00001 -0.00001 -2.09898 D41 -0.00014 0.00000 0.00000 0.00005 0.00005 -0.00010 D42 2.02797 0.00000 0.00000 0.00005 0.00005 2.02801 D43 2.15611 0.00000 0.00000 -0.00001 -0.00001 2.15610 D44 -2.02824 0.00000 0.00000 0.00004 0.00004 -2.02819 D45 -0.00013 0.00000 0.00000 0.00004 0.00004 -0.00009 D46 1.72171 0.00000 0.00000 0.00010 0.00010 1.72181 D47 -0.46347 0.00000 0.00000 0.00013 0.00013 -0.46334 D48 -2.53235 0.00000 0.00000 0.00011 0.00011 -2.53225 D49 0.58708 0.00000 0.00000 -0.00014 -0.00014 0.58694 D50 -2.95945 0.00000 0.00000 -0.00006 -0.00006 -2.95951 D51 -1.17329 0.00000 0.00000 0.00000 0.00000 -1.17330 D52 -1.32986 0.00000 0.00000 0.00004 0.00004 -1.32982 D53 -1.52805 0.00000 0.00000 -0.00019 -0.00019 -1.52824 D54 1.20860 0.00000 0.00000 -0.00011 -0.00011 1.20849 D55 2.99476 0.00000 0.00000 -0.00005 -0.00005 2.99471 D56 2.83819 0.00000 0.00000 -0.00001 -0.00001 2.83818 D57 2.74990 0.00000 0.00000 -0.00016 -0.00016 2.74974 D58 -0.79663 0.00000 0.00000 -0.00009 -0.00009 -0.79672 D59 0.98953 0.00000 0.00000 -0.00003 -0.00003 0.98950 D60 0.83296 0.00000 0.00000 0.00001 0.00001 0.83297 D61 0.46352 0.00000 0.00000 -0.00012 -0.00012 0.46340 D62 -1.72164 0.00000 0.00000 -0.00010 -0.00010 -1.72174 D63 2.53242 0.00000 0.00000 -0.00010 -0.00010 2.53232 D64 -1.01677 0.00000 0.00000 -0.00009 -0.00009 -1.01685 D65 -3.02741 0.00000 0.00000 -0.00007 -0.00007 -3.02748 D66 1.10299 0.00000 0.00000 -0.00007 -0.00007 1.10292 D67 -0.90765 0.00000 0.00000 -0.00005 -0.00005 -0.90770 D68 3.13492 0.00000 0.00000 -0.00007 -0.00007 3.13485 D69 1.12427 0.00000 0.00000 -0.00005 -0.00005 1.12422 D70 -0.50848 0.00000 0.00000 0.00011 0.00011 -0.50837 D71 1.20926 0.00000 0.00000 0.00011 0.00011 1.20937 D72 0.50848 0.00000 0.00000 -0.00013 -0.00013 0.50835 D73 -1.20908 0.00000 0.00000 -0.00023 -0.00023 -1.20931 D74 2.58743 0.00000 0.00000 -0.00001 -0.00001 2.58742 D75 -2.58760 0.00000 0.00000 0.00011 0.00011 -2.58750 D76 -1.56460 0.00000 0.00000 -0.00001 -0.00001 -1.56461 D77 -0.45645 0.00000 0.00000 0.00011 0.00011 -0.45634 D78 0.45625 0.00000 0.00000 -0.00001 -0.00001 0.45624 D79 1.56441 0.00000 0.00000 0.00011 0.00011 1.56451 D80 1.98680 0.00000 0.00000 -0.00012 -0.00012 1.98668 D81 -2.08566 0.00000 0.00000 -0.00011 -0.00011 -2.08577 D82 -0.05720 0.00000 0.00000 -0.00013 -0.00013 -0.05733 D83 -1.98679 0.00000 0.00000 0.00012 0.00012 -1.98667 D84 2.08566 0.00000 0.00000 0.00011 0.00011 2.08577 D85 0.05720 0.00000 0.00000 0.00012 0.00012 0.05733 D86 -0.00012 0.00000 0.00000 0.00008 0.00008 -0.00004 D87 1.80652 0.00000 0.00000 -0.00003 -0.00003 1.80649 D88 -1.93348 0.00000 0.00000 0.00003 0.00003 -1.93345 D89 -1.80679 0.00000 0.00000 0.00008 0.00008 -1.80671 D90 -0.00016 0.00000 0.00000 -0.00002 -0.00002 -0.00018 D91 2.54303 0.00000 0.00000 0.00003 0.00003 2.54306 D92 1.93337 0.00000 0.00000 0.00004 0.00004 1.93342 D93 -2.54318 0.00000 0.00000 -0.00006 -0.00006 -2.54324 D94 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D95 1.95627 0.00000 0.00000 -0.00011 -0.00011 1.95616 D96 -0.03616 0.00000 0.00000 -0.00008 -0.00008 -0.03624 D97 -2.71073 0.00000 0.00000 -0.00010 -0.00010 -2.71083 D98 -1.95614 0.00000 0.00000 0.00004 0.00004 -1.95610 D99 0.03615 0.00000 0.00000 0.00008 0.00008 0.03623 D100 2.71085 0.00000 0.00000 0.00012 0.00012 2.71097 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000283 0.001800 YES RMS Displacement 0.000063 0.001200 YES Predicted change in Energy=-4.722882D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3907 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0853 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3906 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0853 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5074 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0896 -DE/DX = 0.0 ! ! R8 R(3,17) 2.1446 -DE/DX = 0.0 ! ! R9 R(4,5) 1.541 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1101 -DE/DX = 0.0 ! ! R11 R(4,14) 1.1086 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5074 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1101 -DE/DX = 0.0 ! ! R14 R(5,13) 1.1086 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0896 -DE/DX = 0.0 ! ! R16 R(6,16) 2.1443 -DE/DX = 0.0 ! ! R17 R(6,19) 2.3614 -DE/DX = 0.0 ! ! R18 R(13,18) 2.2713 -DE/DX = 0.0 ! ! R19 R(14,18) 2.271 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0976 -DE/DX = 0.0 ! ! R21 R(15,21) 1.0982 -DE/DX = 0.0 ! ! R22 R(15,22) 1.4524 -DE/DX = 0.0 ! ! R23 R(15,23) 1.4524 -DE/DX = 0.0 ! ! R24 R(16,17) 1.4008 -DE/DX = 0.0 ! ! R25 R(16,19) 1.0734 -DE/DX = 0.0 ! ! R26 R(16,23) 1.4124 -DE/DX = 0.0 ! ! R27 R(17,20) 1.0734 -DE/DX = 0.0 ! ! R28 R(17,22) 1.4124 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9413 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1481 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.1551 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9421 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.1476 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.1551 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1853 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.6874 -DE/DX = 0.0 ! ! A9 A(2,3,17) 95.6287 -DE/DX = 0.0 ! ! A10 A(4,3,9) 114.8035 -DE/DX = 0.0 ! ! A11 A(4,3,17) 97.2374 -DE/DX = 0.0 ! ! A12 A(9,3,17) 98.0219 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8071 -DE/DX = 0.0 ! ! A14 A(3,4,10) 107.9292 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.9081 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.5638 -DE/DX = 0.0 ! ! A17 A(5,4,14) 110.59 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.7654 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8064 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.564 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.5903 -DE/DX = 0.0 ! ! A22 A(6,5,11) 107.9291 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.9081 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.7657 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.1824 -DE/DX = 0.0 ! ! A26 A(1,6,12) 120.6857 -DE/DX = 0.0 ! ! A27 A(1,6,16) 95.6367 -DE/DX = 0.0 ! ! A28 A(1,6,19) 88.436 -DE/DX = 0.0 ! ! A29 A(5,6,12) 114.8028 -DE/DX = 0.0 ! ! A30 A(5,6,16) 97.2421 -DE/DX = 0.0 ! ! A31 A(5,6,19) 122.9447 -DE/DX = 0.0 ! ! A32 A(12,6,16) 98.0221 -DE/DX = 0.0 ! ! A33 A(12,6,19) 79.4336 -DE/DX = 0.0 ! ! A34 A(5,13,18) 122.9791 -DE/DX = 0.0 ! ! A35 A(4,14,18) 122.994 -DE/DX = 0.0 ! ! A36 A(18,15,21) 115.9003 -DE/DX = 0.0 ! ! A37 A(18,15,22) 108.7388 -DE/DX = 0.0 ! ! A38 A(18,15,23) 108.7397 -DE/DX = 0.0 ! ! A39 A(21,15,22) 108.2061 -DE/DX = 0.0 ! ! A40 A(21,15,23) 108.2065 -DE/DX = 0.0 ! ! A41 A(22,15,23) 106.6731 -DE/DX = 0.0 ! ! A42 A(6,16,17) 107.77 -DE/DX = 0.0 ! ! A43 A(6,16,23) 102.6312 -DE/DX = 0.0 ! ! A44 A(17,16,19) 131.8462 -DE/DX = 0.0 ! ! A45 A(17,16,23) 109.2042 -DE/DX = 0.0 ! ! A46 A(19,16,23) 111.2066 -DE/DX = 0.0 ! ! A47 A(3,17,16) 107.7642 -DE/DX = 0.0 ! ! A48 A(3,17,20) 87.8339 -DE/DX = 0.0 ! ! A49 A(3,17,22) 102.6267 -DE/DX = 0.0 ! ! A50 A(16,17,20) 131.8485 -DE/DX = 0.0 ! ! A51 A(16,17,22) 109.2061 -DE/DX = 0.0 ! ! A52 A(20,17,22) 111.2072 -DE/DX = 0.0 ! ! A53 A(13,18,14) 61.448 -DE/DX = 0.0 ! ! A54 A(13,18,15) 103.8283 -DE/DX = 0.0 ! ! A55 A(14,18,15) 103.8348 -DE/DX = 0.0 ! ! A56 A(15,22,17) 107.4016 -DE/DX = 0.0 ! ! A57 A(15,23,16) 107.4018 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0017 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -170.16 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 170.1614 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0003 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -35.3069 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 169.2658 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) 66.4608 -DE/DX = 0.0 ! ! D8 D(2,1,6,19) 92.5342 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 154.6374 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) -0.7898 -DE/DX = 0.0 ! ! D11 D(7,1,6,16) -103.5948 -DE/DX = 0.0 ! ! D12 D(7,1,6,19) -77.5214 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 35.3006 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) -169.2576 -DE/DX = 0.0 ! ! D15 D(1,2,3,17) -66.4574 -DE/DX = 0.0 ! ! D16 D(8,2,3,4) -154.6418 -DE/DX = 0.0 ! ! D17 D(8,2,3,9) 0.8 -DE/DX = 0.0 ! ! D18 D(8,2,3,17) 103.6002 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -33.6246 -DE/DX = 0.0 ! ! D20 D(2,3,4,10) 87.5638 -DE/DX = 0.0 ! ! D21 D(2,3,4,14) -157.5451 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) 169.5627 -DE/DX = 0.0 ! ! D23 D(9,3,4,10) -69.2489 -DE/DX = 0.0 ! ! D24 D(9,3,4,14) 45.6422 -DE/DX = 0.0 ! ! D25 D(17,3,4,5) 67.2259 -DE/DX = 0.0 ! ! D26 D(17,3,4,10) -171.5856 -DE/DX = 0.0 ! ! D27 D(17,3,4,14) -56.6946 -DE/DX = 0.0 ! ! D28 D(2,3,17,16) 58.2682 -DE/DX = 0.0 ! ! D29 D(2,3,17,20) -75.2788 -DE/DX = 0.0 ! ! D30 D(2,3,17,22) 173.4675 -DE/DX = 0.0 ! ! D31 D(4,3,17,16) -63.1855 -DE/DX = 0.0 ! ! D32 D(4,3,17,20) 163.2676 -DE/DX = 0.0 ! ! D33 D(4,3,17,22) 52.0138 -DE/DX = 0.0 ! ! D34 D(9,3,17,16) -179.6058 -DE/DX = 0.0 ! ! D35 D(9,3,17,20) 46.8473 -DE/DX = 0.0 ! ! D36 D(9,3,17,22) -64.4065 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) -0.0077 -DE/DX = 0.0 ! ! D38 D(3,4,5,11) 120.2468 -DE/DX = 0.0 ! ! D39 D(3,4,5,13) -123.5512 -DE/DX = 0.0 ! ! D40 D(10,4,5,6) -120.2626 -DE/DX = 0.0 ! ! D41 D(10,4,5,11) -0.0081 -DE/DX = 0.0 ! ! D42 D(10,4,5,13) 116.1939 -DE/DX = 0.0 ! ! D43 D(14,4,5,6) 123.5361 -DE/DX = 0.0 ! ! D44 D(14,4,5,11) -116.2095 -DE/DX = 0.0 ! ! D45 D(14,4,5,13) -0.0075 -DE/DX = 0.0 ! ! D46 D(3,4,14,18) 98.6467 -DE/DX = 0.0 ! ! D47 D(5,4,14,18) -26.5547 -DE/DX = 0.0 ! ! D48 D(10,4,14,18) -145.0931 -DE/DX = 0.0 ! ! D49 D(4,5,6,1) 33.6374 -DE/DX = 0.0 ! ! D50 D(4,5,6,12) -169.5639 -DE/DX = 0.0 ! ! D51 D(4,5,6,16) -67.2248 -DE/DX = 0.0 ! ! D52 D(4,5,6,19) -76.1954 -DE/DX = 0.0 ! ! D53 D(11,5,6,1) -87.5509 -DE/DX = 0.0 ! ! D54 D(11,5,6,12) 69.2479 -DE/DX = 0.0 ! ! D55 D(11,5,6,16) 171.587 -DE/DX = 0.0 ! ! D56 D(11,5,6,19) 162.6164 -DE/DX = 0.0 ! ! D57 D(13,5,6,1) 157.5578 -DE/DX = 0.0 ! ! D58 D(13,5,6,12) -45.6434 -DE/DX = 0.0 ! ! D59 D(13,5,6,16) 56.6956 -DE/DX = 0.0 ! ! D60 D(13,5,6,19) 47.725 -DE/DX = 0.0 ! ! D61 D(4,5,13,18) 26.5577 -DE/DX = 0.0 ! ! D62 D(6,5,13,18) -98.643 -DE/DX = 0.0 ! ! D63 D(11,5,13,18) 145.0968 -DE/DX = 0.0 ! ! D64 D(1,6,16,17) -58.2564 -DE/DX = 0.0 ! ! D65 D(1,6,16,23) -173.4579 -DE/DX = 0.0 ! ! D66 D(5,6,16,17) 63.1968 -DE/DX = 0.0 ! ! D67 D(5,6,16,23) -52.0047 -DE/DX = 0.0 ! ! D68 D(12,6,16,17) 179.6175 -DE/DX = 0.0 ! ! D69 D(12,6,16,23) 64.4159 -DE/DX = 0.0 ! ! D70 D(5,13,18,14) -29.134 -DE/DX = 0.0 ! ! D71 D(5,13,18,15) 69.2855 -DE/DX = 0.0 ! ! D72 D(4,14,18,13) 29.1337 -DE/DX = 0.0 ! ! D73 D(4,14,18,15) -69.275 -DE/DX = 0.0 ! ! D74 D(21,15,18,13) 148.2486 -DE/DX = 0.0 ! ! D75 D(21,15,18,14) -148.2587 -DE/DX = 0.0 ! ! D76 D(22,15,18,13) -89.6453 -DE/DX = 0.0 ! ! D77 D(22,15,18,14) -26.1525 -DE/DX = 0.0 ! ! D78 D(23,15,18,13) 26.1412 -DE/DX = 0.0 ! ! D79 D(23,15,18,14) 89.6339 -DE/DX = 0.0 ! ! D80 D(18,15,22,17) 113.8354 -DE/DX = 0.0 ! ! D81 D(21,15,22,17) -119.4993 -DE/DX = 0.0 ! ! D82 D(23,15,22,17) -3.2773 -DE/DX = 0.0 ! ! D83 D(18,15,23,16) -113.8346 -DE/DX = 0.0 ! ! D84 D(21,15,23,16) 119.4993 -DE/DX = 0.0 ! ! D85 D(22,15,23,16) 3.2775 -DE/DX = 0.0 ! ! D86 D(6,16,17,3) -0.0068 -DE/DX = 0.0 ! ! D87 D(6,16,17,20) 103.5058 -DE/DX = 0.0 ! ! D88 D(6,16,17,22) -110.7804 -DE/DX = 0.0 ! ! D89 D(19,16,17,3) -103.5217 -DE/DX = 0.0 ! ! D90 D(19,16,17,20) -0.0091 -DE/DX = 0.0 ! ! D91 D(19,16,17,22) 145.7047 -DE/DX = 0.0 ! ! D92 D(23,16,17,3) 110.774 -DE/DX = 0.0 ! ! D93 D(23,16,17,20) -145.7135 -DE/DX = 0.0 ! ! D94 D(23,16,17,22) 0.0004 -DE/DX = 0.0 ! ! D95 D(6,16,23,15) 112.086 -DE/DX = 0.0 ! ! D96 D(17,16,23,15) -2.072 -DE/DX = 0.0 ! ! D97 D(19,16,23,15) -155.3132 -DE/DX = 0.0 ! ! D98 D(3,17,22,15) -112.0787 -DE/DX = 0.0 ! ! D99 D(16,17,22,15) 2.0713 -DE/DX = 0.0 ! ! D100 D(20,17,22,15) 155.3205 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.292972 0.870867 -0.005185 2 6 0 -2.292357 -0.535480 -0.003494 3 6 0 -1.358639 -1.185741 0.796027 4 6 0 -0.961094 -0.599653 2.126738 5 6 0 -0.961842 0.941310 2.124919 6 6 0 -1.359779 1.523855 0.792759 7 1 0 -2.891551 1.414836 -0.728908 8 1 0 -2.890468 -1.081705 -0.725909 9 1 0 -1.199122 -2.259601 0.703551 10 1 0 -1.675765 -0.970832 2.890849 11 1 0 -1.676980 1.313603 2.888049 12 1 0 -1.201308 2.597659 0.697775 13 1 0 0.030843 1.332019 2.426397 14 1 0 0.032011 -0.988681 2.429009 15 6 0 2.097483 0.170884 1.034936 16 6 0 0.357209 0.869067 -0.312351 17 6 0 0.357880 -0.531777 -0.310861 18 1 0 1.960032 0.171961 2.123868 19 1 0 0.092931 1.584260 -1.067938 20 1 0 0.094178 -1.248851 -1.064848 21 1 0 3.137662 0.170990 0.682731 22 8 0 1.431196 -0.995044 0.481704 23 8 0 1.430119 1.335010 0.479244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406349 0.000000 3 C 2.396780 1.390649 0.000000 4 C 2.912288 2.512821 1.507425 0.000000 5 C 2.512809 2.912271 2.539241 1.540964 0.000000 6 C 1.390668 2.396786 2.709598 2.539240 1.507436 7 H 1.085345 2.165408 3.382048 3.992435 3.477403 8 H 2.165406 1.085348 2.161855 3.477421 3.992419 9 H 3.390965 2.160479 1.089575 2.199442 3.510330 10 H 3.487092 2.991144 2.129562 1.110133 2.180051 11 H 2.991030 3.486950 3.274845 2.180053 1.110131 12 H 2.160484 3.390977 3.787944 3.510333 2.199448 13 H 3.394903 3.845671 3.305734 2.192052 1.108587 14 H 3.845616 3.394871 2.153919 1.108588 2.192049 15 C 4.565953 4.565960 3.720522 3.337762 3.337827 16 C 2.667923 3.014689 2.897390 3.137549 2.772255 17 C 3.014608 2.668004 2.144599 2.772398 3.137623 18 H 4.807221 4.807178 3.823622 3.021320 3.021464 19 H 2.707564 3.363917 3.640648 4.010785 3.423486 20 H 3.363715 2.707568 2.361677 3.423636 4.010810 21 H 5.518590 5.518615 4.697900 4.413484 4.413528 22 O 4.193818 3.783050 2.813954 2.930106 3.489448 23 O 3.783055 4.193877 3.772493 3.489278 2.929969 6 7 8 9 10 6 C 0.000000 7 H 2.161869 0.000000 8 H 3.382056 2.496543 0.000000 9 H 3.787916 4.291589 2.508276 0.000000 10 H 3.274950 4.502464 3.816901 2.583096 0.000000 11 H 2.129569 3.816779 4.502304 4.215230 2.284437 12 H 1.089582 2.508268 4.291602 4.857263 4.215306 13 H 2.153928 4.301533 4.929214 4.169022 2.903678 14 H 3.305636 4.929152 4.301517 2.471463 1.769213 15 C 3.720463 5.435901 5.435919 4.109097 4.357216 16 C 2.144309 3.320515 3.811030 3.639064 4.216480 17 C 2.897232 3.810888 3.320610 2.537452 3.818302 18 H 3.823691 5.763759 5.763702 4.232026 3.887577 19 H 2.361399 3.008450 4.015597 4.425250 5.032770 20 H 3.640412 4.015304 3.008477 2.412774 4.342526 21 H 4.697800 6.315954 6.316000 4.971509 5.417436 22 O 3.772419 5.095021 4.488053 2.926926 3.931637 23 O 2.813802 4.488076 5.095133 4.459199 4.558428 11 12 13 14 15 11 H 0.000000 12 H 2.583091 0.000000 13 H 1.769214 2.471472 0.000000 14 H 2.903769 4.168942 2.320702 0.000000 15 C 4.357339 4.109129 2.748709 2.748491 0.000000 16 C 3.818127 2.537195 2.796709 3.327467 2.308939 17 C 4.216528 3.638926 3.327653 2.796755 2.308923 18 H 3.887823 4.232236 2.271349 2.271006 1.097573 19 H 4.342311 2.412420 3.503977 4.341932 3.230780 20 H 5.032749 4.425016 4.342084 3.504082 3.230785 21 H 5.417542 4.971480 3.747090 3.746917 1.098189 22 O 4.558629 4.459179 3.340365 2.397865 1.452375 23 O 3.931521 2.926849 2.397788 3.340035 1.452364 16 17 18 19 20 16 C 0.000000 17 C 1.400846 0.000000 18 H 2.998359 2.998340 0.000000 19 H 1.073431 2.262958 3.958317 0.000000 20 H 2.262966 1.073419 3.958285 2.833113 0.000000 21 H 3.034537 3.034518 1.861098 3.785837 3.785865 22 O 2.293225 1.412368 2.082851 3.293198 2.060062 23 O 1.412395 2.293221 2.082853 2.060089 3.293220 21 22 23 21 H 0.000000 22 O 2.076553 0.000000 23 O 2.076548 2.330056 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 2.023463 -0.703122 -0.702565 2 6 0 2.023501 0.703227 -0.702441 3 6 0 1.094165 1.354810 0.101102 4 6 0 0.703138 0.770388 1.434474 5 6 0 0.703171 -0.770576 1.434370 6 6 0 1.094049 -1.354789 0.100851 7 1 0 2.618097 -1.248173 -1.428721 8 1 0 2.618173 1.248369 -1.428502 9 1 0 0.934672 2.428640 0.008242 10 1 0 1.421863 1.142086 2.194519 11 1 0 1.422018 -1.142350 2.194261 12 1 0 0.934605 -2.428623 0.007874 13 1 0 -0.288143 -1.160489 1.741338 14 1 0 -0.288235 1.160213 1.741366 15 6 0 -2.361315 0.000054 0.359130 16 6 0 -0.628248 -0.700436 -0.996227 17 6 0 -0.628269 0.700410 -0.996297 18 1 0 -2.218317 0.000125 1.447347 19 1 0 -0.368150 -1.416592 -1.752351 20 1 0 -0.368086 1.416522 -1.752417 21 1 0 -3.403274 0.000038 0.012229 22 8 0 -1.697321 1.165056 -0.198790 23 8 0 -1.697323 -1.165000 -0.198656 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000512 1.0978119 1.0231913 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50339 -0.50087 Alpha occ. eigenvalues -- -0.49231 -0.48980 -0.47426 -0.46325 -0.43305 Alpha occ. eigenvalues -- -0.42411 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201394 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201338 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080816 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.258250 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.258256 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080780 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857866 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857868 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.870174 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862204 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862204 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870179 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857454 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857459 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.791317 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993084 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993098 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876214 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.823259 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.823256 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.871849 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425828 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425853 Mulliken charges: 1 1 C -0.201394 2 C -0.201338 3 C -0.080816 4 C -0.258250 5 C -0.258256 6 C -0.080780 7 H 0.142134 8 H 0.142132 9 H 0.129826 10 H 0.137796 11 H 0.137796 12 H 0.129821 13 H 0.142546 14 H 0.142541 15 C 0.208683 16 C 0.006916 17 C 0.006902 18 H 0.123786 19 H 0.176741 20 H 0.176744 21 H 0.128151 22 O -0.425828 23 O -0.425853 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059260 2 C -0.059207 3 C 0.049010 4 C 0.022088 5 C 0.022085 6 C 0.049041 15 C 0.460620 16 C 0.183657 17 C 0.183647 22 O -0.425828 23 O -0.425853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0679 Y= 0.0000 Z= 0.2345 Tot= 0.2441 N-N= 3.833655667759D+02 E-N=-6.904649496702D+02 KE=-3.754910040536D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RPM6|ZDO|C9H12O2|MMN115|14-Nov-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||excersise2_TS_bernyTS_exo_opt_pm6_trial1||0,1|C,-2.2929718 223,0.8708673456,-0.0051848118|C,-2.2923574746,-0.5354802901,-0.003494 4171|C,-1.3586386094,-1.1857406333,0.7960272905|C,-0.9610941517,-0.599 6528166,2.1267379956|C,-0.96184166,0.9413103465,2.1249186108|C,-1.3597 787539,1.5238553675,0.7927586135|H,-2.8915506241,1.4148361364,-0.72890 77926|H,-2.8904683066,-1.0817046156,-0.7259091518|H,-1.199122379,-2.25 9600873,0.7035512982|H,-1.6757650982,-0.9708318593,2.8908491004|H,-1.6 769795089,1.3136029514,2.888048524|H,-1.2013084482,2.5976585866,0.6977 747315|H,0.0308426654,1.33201919,2.426397124|H,0.0320107335,-0.9886809 171,2.4290089492|C,2.0974831982,0.1708836261,1.0349361808|C,0.35720898 94,0.869067224,-0.3123509243|C,0.3578795032,-0.531777497,-0.3108613189 |H,1.9600316366,0.1719612959,2.1238675687|H,0.0929305654,1.5842599323, -1.0679376202|H,0.0941784978,-1.2488513119,-1.0648480463|H,3.137661616 ,0.1709896414,0.682731334|O,1.4311956044,-0.9950438607,0.4817041395|O, 1.4301188769,1.3350103912,0.4792439024||Version=EM64W-G09RevD.01|State =1-A|HF=-0.005433|RMSD=4.488e-009|RMSF=7.502e-006|Dipole=0.0271684,0.0 001035,0.09212|PG=C01 [X(C9H12O2)]||@ ... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 17:07:28 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\excersise2_TS_bernyTS_exo_opt_pm6_trial1.chk" ---------------------------------------- excersise2_TS_bernyTS_exo_opt_pm6_trial1 ---------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.2929718223,0.8708673456,-0.0051848118 C,0,-2.2923574746,-0.5354802901,-0.0034944171 C,0,-1.3586386094,-1.1857406333,0.7960272905 C,0,-0.9610941517,-0.5996528166,2.1267379956 C,0,-0.96184166,0.9413103465,2.1249186108 C,0,-1.3597787539,1.5238553675,0.7927586135 H,0,-2.8915506241,1.4148361364,-0.7289077926 H,0,-2.8904683066,-1.0817046156,-0.7259091518 H,0,-1.199122379,-2.259600873,0.7035512982 H,0,-1.6757650982,-0.9708318593,2.8908491004 H,0,-1.6769795089,1.3136029514,2.888048524 H,0,-1.2013084482,2.5976585866,0.6977747315 H,0,0.0308426654,1.33201919,2.426397124 H,0,0.0320107335,-0.9886809171,2.4290089492 C,0,2.0974831982,0.1708836261,1.0349361808 C,0,0.3572089894,0.869067224,-0.3123509243 C,0,0.3578795032,-0.531777497,-0.3108613189 H,0,1.9600316366,0.1719612959,2.1238675687 H,0,0.0929305654,1.5842599323,-1.0679376202 H,0,0.0941784978,-1.2488513119,-1.0648480463 H,0,3.137661616,0.1709896414,0.682731334 O,0,1.4311956044,-0.9950438607,0.4817041395 O,0,1.4301188769,1.3350103912,0.4792439024 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3907 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3906 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0853 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5074 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0896 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.1446 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.541 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1101 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1086 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5074 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1101 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1086 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.1443 calculate D2E/DX2 analytically ! ! R17 R(6,19) 2.3614 calculate D2E/DX2 analytically ! ! R18 R(13,18) 2.2713 calculate D2E/DX2 analytically ! ! R19 R(14,18) 2.271 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0976 calculate D2E/DX2 analytically ! ! R21 R(15,21) 1.0982 calculate D2E/DX2 analytically ! ! R22 R(15,22) 1.4524 calculate D2E/DX2 analytically ! ! R23 R(15,23) 1.4524 calculate D2E/DX2 analytically ! ! R24 R(16,17) 1.4008 calculate D2E/DX2 analytically ! ! R25 R(16,19) 1.0734 calculate D2E/DX2 analytically ! ! R26 R(16,23) 1.4124 calculate D2E/DX2 analytically ! ! R27 R(17,20) 1.0734 calculate D2E/DX2 analytically ! ! R28 R(17,22) 1.4124 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9413 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1481 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.1551 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9421 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1476 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.1551 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1853 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.6874 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 95.6287 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 114.8035 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 97.2374 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 98.0219 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8071 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 107.9292 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 109.9081 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.5638 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 110.59 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.7654 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8064 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.564 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 110.5903 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 107.9291 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 109.9081 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.7657 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.1824 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 120.6857 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 95.6367 calculate D2E/DX2 analytically ! ! A28 A(1,6,19) 88.436 calculate D2E/DX2 analytically ! ! A29 A(5,6,12) 114.8028 calculate D2E/DX2 analytically ! ! A30 A(5,6,16) 97.2421 calculate D2E/DX2 analytically ! ! A31 A(5,6,19) 122.9447 calculate D2E/DX2 analytically ! ! A32 A(12,6,16) 98.0221 calculate D2E/DX2 analytically ! ! A33 A(12,6,19) 79.4336 calculate D2E/DX2 analytically ! ! A34 A(5,13,18) 122.9791 calculate D2E/DX2 analytically ! ! A35 A(4,14,18) 122.994 calculate D2E/DX2 analytically ! ! A36 A(18,15,21) 115.9003 calculate D2E/DX2 analytically ! ! A37 A(18,15,22) 108.7388 calculate D2E/DX2 analytically ! ! A38 A(18,15,23) 108.7397 calculate D2E/DX2 analytically ! ! A39 A(21,15,22) 108.2061 calculate D2E/DX2 analytically ! ! A40 A(21,15,23) 108.2065 calculate D2E/DX2 analytically ! ! A41 A(22,15,23) 106.6731 calculate D2E/DX2 analytically ! ! A42 A(6,16,17) 107.77 calculate D2E/DX2 analytically ! ! A43 A(6,16,23) 102.6312 calculate D2E/DX2 analytically ! ! A44 A(17,16,19) 131.8462 calculate D2E/DX2 analytically ! ! A45 A(17,16,23) 109.2042 calculate D2E/DX2 analytically ! ! A46 A(19,16,23) 111.2066 calculate D2E/DX2 analytically ! ! A47 A(3,17,16) 107.7642 calculate D2E/DX2 analytically ! ! A48 A(3,17,20) 87.8339 calculate D2E/DX2 analytically ! ! A49 A(3,17,22) 102.6267 calculate D2E/DX2 analytically ! ! A50 A(16,17,20) 131.8485 calculate D2E/DX2 analytically ! ! A51 A(16,17,22) 109.2061 calculate D2E/DX2 analytically ! ! A52 A(20,17,22) 111.2072 calculate D2E/DX2 analytically ! ! A53 A(13,18,14) 61.448 calculate D2E/DX2 analytically ! ! A54 A(13,18,15) 103.8283 calculate D2E/DX2 analytically ! ! A55 A(14,18,15) 103.8348 calculate D2E/DX2 analytically ! ! A56 A(15,22,17) 107.4016 calculate D2E/DX2 analytically ! ! A57 A(15,23,16) 107.4018 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0017 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -170.16 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 170.1614 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0003 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -35.3069 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 169.2658 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) 66.4608 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,19) 92.5342 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 154.6374 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) -0.7898 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,16) -103.5948 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,19) -77.5214 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 35.3006 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) -169.2576 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,17) -66.4574 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,4) -154.6418 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,9) 0.8 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,17) 103.6002 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -33.6246 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,10) 87.5638 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,14) -157.5451 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,5) 169.5627 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,10) -69.2489 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,14) 45.6422 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,5) 67.2259 calculate D2E/DX2 analytically ! ! D26 D(17,3,4,10) -171.5856 calculate D2E/DX2 analytically ! ! D27 D(17,3,4,14) -56.6946 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,16) 58.2682 calculate D2E/DX2 analytically ! ! D29 D(2,3,17,20) -75.2788 calculate D2E/DX2 analytically ! ! D30 D(2,3,17,22) 173.4675 calculate D2E/DX2 analytically ! ! D31 D(4,3,17,16) -63.1855 calculate D2E/DX2 analytically ! ! D32 D(4,3,17,20) 163.2676 calculate D2E/DX2 analytically ! ! D33 D(4,3,17,22) 52.0138 calculate D2E/DX2 analytically ! ! D34 D(9,3,17,16) -179.6058 calculate D2E/DX2 analytically ! ! D35 D(9,3,17,20) 46.8473 calculate D2E/DX2 analytically ! ! D36 D(9,3,17,22) -64.4065 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) -0.0077 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,11) 120.2468 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,13) -123.5512 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,6) -120.2626 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,11) -0.0081 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,13) 116.1939 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,6) 123.5361 calculate D2E/DX2 analytically ! ! D44 D(14,4,5,11) -116.2095 calculate D2E/DX2 analytically ! ! D45 D(14,4,5,13) -0.0075 calculate D2E/DX2 analytically ! ! D46 D(3,4,14,18) 98.6467 calculate D2E/DX2 analytically ! ! D47 D(5,4,14,18) -26.5547 calculate D2E/DX2 analytically ! ! D48 D(10,4,14,18) -145.0931 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,1) 33.6374 calculate D2E/DX2 analytically ! ! D50 D(4,5,6,12) -169.5639 calculate D2E/DX2 analytically ! ! D51 D(4,5,6,16) -67.2248 calculate D2E/DX2 analytically ! ! D52 D(4,5,6,19) -76.1954 calculate D2E/DX2 analytically ! ! D53 D(11,5,6,1) -87.5509 calculate D2E/DX2 analytically ! ! D54 D(11,5,6,12) 69.2479 calculate D2E/DX2 analytically ! ! D55 D(11,5,6,16) 171.587 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,19) 162.6164 calculate D2E/DX2 analytically ! ! D57 D(13,5,6,1) 157.5578 calculate D2E/DX2 analytically ! ! D58 D(13,5,6,12) -45.6434 calculate D2E/DX2 analytically ! ! D59 D(13,5,6,16) 56.6956 calculate D2E/DX2 analytically ! ! D60 D(13,5,6,19) 47.725 calculate D2E/DX2 analytically ! ! D61 D(4,5,13,18) 26.5577 calculate D2E/DX2 analytically ! ! D62 D(6,5,13,18) -98.643 calculate D2E/DX2 analytically ! ! D63 D(11,5,13,18) 145.0968 calculate D2E/DX2 analytically ! ! D64 D(1,6,16,17) -58.2564 calculate D2E/DX2 analytically ! ! D65 D(1,6,16,23) -173.4579 calculate D2E/DX2 analytically ! ! D66 D(5,6,16,17) 63.1968 calculate D2E/DX2 analytically ! ! D67 D(5,6,16,23) -52.0047 calculate D2E/DX2 analytically ! ! D68 D(12,6,16,17) 179.6175 calculate D2E/DX2 analytically ! ! D69 D(12,6,16,23) 64.4159 calculate D2E/DX2 analytically ! ! D70 D(5,13,18,14) -29.134 calculate D2E/DX2 analytically ! ! D71 D(5,13,18,15) 69.2855 calculate D2E/DX2 analytically ! ! D72 D(4,14,18,13) 29.1337 calculate D2E/DX2 analytically ! ! D73 D(4,14,18,15) -69.275 calculate D2E/DX2 analytically ! ! D74 D(21,15,18,13) 148.2486 calculate D2E/DX2 analytically ! ! D75 D(21,15,18,14) -148.2587 calculate D2E/DX2 analytically ! ! D76 D(22,15,18,13) -89.6453 calculate D2E/DX2 analytically ! ! D77 D(22,15,18,14) -26.1525 calculate D2E/DX2 analytically ! ! D78 D(23,15,18,13) 26.1412 calculate D2E/DX2 analytically ! ! D79 D(23,15,18,14) 89.6339 calculate D2E/DX2 analytically ! ! D80 D(18,15,22,17) 113.8354 calculate D2E/DX2 analytically ! ! D81 D(21,15,22,17) -119.4993 calculate D2E/DX2 analytically ! ! D82 D(23,15,22,17) -3.2773 calculate D2E/DX2 analytically ! ! D83 D(18,15,23,16) -113.8346 calculate D2E/DX2 analytically ! ! D84 D(21,15,23,16) 119.4993 calculate D2E/DX2 analytically ! ! D85 D(22,15,23,16) 3.2775 calculate D2E/DX2 analytically ! ! D86 D(6,16,17,3) -0.0068 calculate D2E/DX2 analytically ! ! D87 D(6,16,17,20) 103.5058 calculate D2E/DX2 analytically ! ! D88 D(6,16,17,22) -110.7804 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,3) -103.5217 calculate D2E/DX2 analytically ! ! D90 D(19,16,17,20) -0.0091 calculate D2E/DX2 analytically ! ! D91 D(19,16,17,22) 145.7047 calculate D2E/DX2 analytically ! ! D92 D(23,16,17,3) 110.774 calculate D2E/DX2 analytically ! ! D93 D(23,16,17,20) -145.7135 calculate D2E/DX2 analytically ! ! D94 D(23,16,17,22) 0.0004 calculate D2E/DX2 analytically ! ! D95 D(6,16,23,15) 112.086 calculate D2E/DX2 analytically ! ! D96 D(17,16,23,15) -2.072 calculate D2E/DX2 analytically ! ! D97 D(19,16,23,15) -155.3132 calculate D2E/DX2 analytically ! ! D98 D(3,17,22,15) -112.0787 calculate D2E/DX2 analytically ! ! D99 D(16,17,22,15) 2.0713 calculate D2E/DX2 analytically ! ! D100 D(20,17,22,15) 155.3205 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 -2.292972 0.870867 -0.005185 2 6 0 -2.292357 -0.535480 -0.003494 3 6 0 -1.358639 -1.185741 0.796027 4 6 0 -0.961094 -0.599653 2.126738 5 6 0 -0.961842 0.941310 2.124919 6 6 0 -1.359779 1.523855 0.792759 7 1 0 -2.891551 1.414836 -0.728908 8 1 0 -2.890468 -1.081705 -0.725909 9 1 0 -1.199122 -2.259601 0.703551 10 1 0 -1.675765 -0.970832 2.890849 11 1 0 -1.676980 1.313603 2.888049 12 1 0 -1.201308 2.597659 0.697775 13 1 0 0.030843 1.332019 2.426397 14 1 0 0.032011 -0.988681 2.429009 15 6 0 2.097483 0.170884 1.034936 16 6 0 0.357209 0.869067 -0.312351 17 6 0 0.357880 -0.531777 -0.310861 18 1 0 1.960032 0.171961 2.123868 19 1 0 0.092931 1.584260 -1.067938 20 1 0 0.094178 -1.248851 -1.064848 21 1 0 3.137662 0.170990 0.682731 22 8 0 1.431196 -0.995044 0.481704 23 8 0 1.430119 1.335010 0.479244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406349 0.000000 3 C 2.396780 1.390649 0.000000 4 C 2.912288 2.512821 1.507425 0.000000 5 C 2.512809 2.912271 2.539241 1.540964 0.000000 6 C 1.390668 2.396786 2.709598 2.539240 1.507436 7 H 1.085345 2.165408 3.382048 3.992435 3.477403 8 H 2.165406 1.085348 2.161855 3.477421 3.992419 9 H 3.390965 2.160479 1.089575 2.199442 3.510330 10 H 3.487092 2.991144 2.129562 1.110133 2.180051 11 H 2.991030 3.486950 3.274845 2.180053 1.110131 12 H 2.160484 3.390977 3.787944 3.510333 2.199448 13 H 3.394903 3.845671 3.305734 2.192052 1.108587 14 H 3.845616 3.394871 2.153919 1.108588 2.192049 15 C 4.565953 4.565960 3.720522 3.337762 3.337827 16 C 2.667923 3.014689 2.897390 3.137549 2.772255 17 C 3.014608 2.668004 2.144599 2.772398 3.137623 18 H 4.807221 4.807178 3.823622 3.021320 3.021464 19 H 2.707564 3.363917 3.640648 4.010785 3.423486 20 H 3.363715 2.707568 2.361677 3.423636 4.010810 21 H 5.518590 5.518615 4.697900 4.413484 4.413528 22 O 4.193818 3.783050 2.813954 2.930106 3.489448 23 O 3.783055 4.193877 3.772493 3.489278 2.929969 6 7 8 9 10 6 C 0.000000 7 H 2.161869 0.000000 8 H 3.382056 2.496543 0.000000 9 H 3.787916 4.291589 2.508276 0.000000 10 H 3.274950 4.502464 3.816901 2.583096 0.000000 11 H 2.129569 3.816779 4.502304 4.215230 2.284437 12 H 1.089582 2.508268 4.291602 4.857263 4.215306 13 H 2.153928 4.301533 4.929214 4.169022 2.903678 14 H 3.305636 4.929152 4.301517 2.471463 1.769213 15 C 3.720463 5.435901 5.435919 4.109097 4.357216 16 C 2.144309 3.320515 3.811030 3.639064 4.216480 17 C 2.897232 3.810888 3.320610 2.537452 3.818302 18 H 3.823691 5.763759 5.763702 4.232026 3.887577 19 H 2.361399 3.008450 4.015597 4.425250 5.032770 20 H 3.640412 4.015304 3.008477 2.412774 4.342526 21 H 4.697800 6.315954 6.316000 4.971509 5.417436 22 O 3.772419 5.095021 4.488053 2.926926 3.931637 23 O 2.813802 4.488076 5.095133 4.459199 4.558428 11 12 13 14 15 11 H 0.000000 12 H 2.583091 0.000000 13 H 1.769214 2.471472 0.000000 14 H 2.903769 4.168942 2.320702 0.000000 15 C 4.357339 4.109129 2.748709 2.748491 0.000000 16 C 3.818127 2.537195 2.796709 3.327467 2.308939 17 C 4.216528 3.638926 3.327653 2.796755 2.308923 18 H 3.887823 4.232236 2.271349 2.271006 1.097573 19 H 4.342311 2.412420 3.503977 4.341932 3.230780 20 H 5.032749 4.425016 4.342084 3.504082 3.230785 21 H 5.417542 4.971480 3.747090 3.746917 1.098189 22 O 4.558629 4.459179 3.340365 2.397865 1.452375 23 O 3.931521 2.926849 2.397788 3.340035 1.452364 16 17 18 19 20 16 C 0.000000 17 C 1.400846 0.000000 18 H 2.998359 2.998340 0.000000 19 H 1.073431 2.262958 3.958317 0.000000 20 H 2.262966 1.073419 3.958285 2.833113 0.000000 21 H 3.034537 3.034518 1.861098 3.785837 3.785865 22 O 2.293225 1.412368 2.082851 3.293198 2.060062 23 O 1.412395 2.293221 2.082853 2.060089 3.293220 21 22 23 21 H 0.000000 22 O 2.076553 0.000000 23 O 2.076548 2.330056 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 2.023463 -0.703122 -0.702565 2 6 0 2.023501 0.703227 -0.702441 3 6 0 1.094165 1.354810 0.101102 4 6 0 0.703138 0.770388 1.434474 5 6 0 0.703171 -0.770576 1.434370 6 6 0 1.094049 -1.354789 0.100851 7 1 0 2.618097 -1.248173 -1.428721 8 1 0 2.618173 1.248369 -1.428502 9 1 0 0.934672 2.428640 0.008242 10 1 0 1.421863 1.142086 2.194519 11 1 0 1.422018 -1.142350 2.194261 12 1 0 0.934605 -2.428623 0.007874 13 1 0 -0.288143 -1.160489 1.741338 14 1 0 -0.288235 1.160213 1.741366 15 6 0 -2.361315 0.000054 0.359130 16 6 0 -0.628248 -0.700436 -0.996227 17 6 0 -0.628269 0.700410 -0.996297 18 1 0 -2.218317 0.000125 1.447347 19 1 0 -0.368150 -1.416592 -1.752351 20 1 0 -0.368086 1.416522 -1.752417 21 1 0 -3.403274 0.000038 0.012229 22 8 0 -1.697321 1.165056 -0.198790 23 8 0 -1.697323 -1.165000 -0.198656 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000512 1.0978119 1.0231913 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3655667759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\excersise2_TS_bernyTS_exo_opt_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543300112440E-02 A.U. after 2 cycles NFock= 1 Conv=0.90D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=4.37D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.79D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.22D-03 Max=5.71D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=9.31D-04 Max=1.14D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.37D-04 Max=3.21D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.54D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.17D-06 Max=5.72D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.05D-06 Max=8.45D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.23D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=1.73D-08 Max=1.85D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=4.41D-09 Max=7.72D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50339 -0.50087 Alpha occ. eigenvalues -- -0.49231 -0.48980 -0.47426 -0.46325 -0.43305 Alpha occ. eigenvalues -- -0.42411 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201394 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201338 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080816 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.258250 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.258256 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080780 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857866 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857868 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.870174 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862204 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862204 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870179 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857454 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857459 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.791317 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993084 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993098 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876214 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.823259 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.823256 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.871849 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425828 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425853 Mulliken charges: 1 1 C -0.201394 2 C -0.201338 3 C -0.080816 4 C -0.258250 5 C -0.258256 6 C -0.080780 7 H 0.142134 8 H 0.142132 9 H 0.129826 10 H 0.137796 11 H 0.137796 12 H 0.129821 13 H 0.142546 14 H 0.142541 15 C 0.208683 16 C 0.006916 17 C 0.006902 18 H 0.123786 19 H 0.176741 20 H 0.176744 21 H 0.128151 22 O -0.425828 23 O -0.425853 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059260 2 C -0.059207 3 C 0.049010 4 C 0.022088 5 C 0.022085 6 C 0.049041 15 C 0.460620 16 C 0.183657 17 C 0.183647 22 O -0.425828 23 O -0.425853 APT charges: 1 1 C -0.239830 2 C -0.239704 3 C -0.040586 4 C -0.258910 5 C -0.258903 6 C -0.040524 7 H 0.168973 8 H 0.168963 9 H 0.120346 10 H 0.131500 11 H 0.131495 12 H 0.120362 13 H 0.127615 14 H 0.127603 15 C 0.403175 16 C 0.173757 17 C 0.173944 18 H 0.065655 19 H 0.142961 20 H 0.142934 21 H 0.102914 22 O -0.611968 23 O -0.611869 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.070856 2 C -0.070741 3 C 0.079759 4 C 0.000192 5 C 0.000207 6 C 0.079838 15 C 0.571744 16 C 0.316719 17 C 0.316877 22 O -0.611968 23 O -0.611869 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0679 Y= 0.0000 Z= 0.2345 Tot= 0.2441 N-N= 3.833655667759D+02 E-N=-6.904649496745D+02 KE=-3.754910040195D+01 Exact polarizability: 101.007 -0.002 86.913 -7.301 0.002 62.029 Approx polarizability: 81.520 -0.003 83.838 -10.164 0.002 46.267 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -959.4689 -2.6351 -2.0674 -0.7230 -0.0081 1.0430 Low frequencies --- 2.7755 90.7383 111.8224 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.9813745 7.8736299 13.0158736 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -959.4689 90.7383 111.8224 Red. masses -- 6.6449 4.4318 5.2257 Frc consts -- 3.6041 0.0215 0.0385 IR Inten -- 15.8242 0.2236 0.7030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.11 0.05 -0.08 -0.07 0.02 -0.09 0.06 -0.09 2 6 -0.04 0.11 0.05 0.08 -0.07 -0.02 0.09 0.06 0.09 3 6 0.31 0.07 0.12 0.20 0.07 -0.01 0.23 0.09 0.19 4 6 -0.01 0.00 -0.02 0.08 0.15 -0.02 0.00 -0.01 0.06 5 6 -0.01 0.00 -0.02 -0.08 0.15 0.02 0.00 -0.01 -0.06 6 6 0.31 -0.07 0.12 -0.20 0.07 0.01 -0.23 0.09 -0.19 7 1 -0.15 0.05 -0.16 -0.13 -0.17 0.05 -0.15 0.07 -0.14 8 1 -0.15 -0.05 -0.16 0.13 -0.17 -0.05 0.15 0.07 0.14 9 1 0.01 0.02 0.02 0.29 0.07 -0.07 0.23 0.09 0.21 10 1 -0.04 -0.02 0.04 0.07 0.10 0.01 -0.15 -0.07 0.23 11 1 -0.04 0.02 0.04 -0.07 0.10 -0.01 0.15 -0.07 -0.23 12 1 0.01 -0.02 0.02 -0.29 0.07 0.07 -0.23 0.09 -0.21 13 1 -0.01 -0.01 -0.07 -0.10 0.26 0.08 0.06 -0.03 0.09 14 1 -0.01 0.01 -0.07 0.10 0.26 -0.08 -0.06 -0.03 -0.09 15 6 -0.02 0.00 0.01 0.00 -0.18 0.00 0.00 0.02 0.00 16 6 -0.26 0.14 -0.19 0.05 0.04 -0.06 0.05 -0.11 0.10 17 6 -0.26 -0.14 -0.19 -0.05 0.04 0.06 -0.05 -0.11 -0.10 18 1 -0.01 0.00 0.01 0.00 -0.32 0.00 0.00 0.21 0.00 19 1 0.30 -0.13 0.28 0.03 0.16 -0.18 -0.21 -0.12 -0.01 20 1 0.30 0.13 0.28 -0.03 0.16 0.18 0.21 -0.12 0.01 21 1 -0.02 0.00 0.01 0.00 -0.13 0.00 0.00 -0.05 0.00 22 8 0.00 0.01 0.01 -0.01 -0.09 0.17 -0.03 -0.03 -0.18 23 8 0.00 -0.01 0.01 0.01 -0.09 -0.17 0.03 -0.03 0.18 4 5 6 A A A Frequencies -- 166.4866 207.8323 214.4798 Red. masses -- 2.4615 4.3835 1.9806 Frc consts -- 0.0402 0.1116 0.0537 IR Inten -- 8.9371 9.8844 0.0527 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.04 -0.07 0.00 -0.03 0.03 0.06 0.02 2 6 -0.01 0.00 0.04 -0.07 0.00 -0.03 -0.03 0.06 -0.02 3 6 -0.04 0.00 0.00 0.01 0.00 0.08 -0.01 0.03 0.01 4 6 -0.08 0.00 -0.01 0.20 0.00 0.13 0.15 0.01 0.05 5 6 -0.08 0.00 -0.01 0.20 0.00 0.13 -0.15 0.01 -0.05 6 6 -0.04 0.00 0.00 0.01 0.00 0.08 0.01 0.03 -0.01 7 1 0.02 0.00 0.06 -0.17 0.00 -0.11 0.08 0.07 0.06 8 1 0.02 0.00 0.06 -0.17 0.00 -0.11 -0.08 0.07 -0.06 9 1 -0.05 0.00 -0.01 -0.01 0.00 0.10 -0.10 0.02 0.01 10 1 -0.08 -0.01 0.00 0.32 0.00 0.03 0.41 -0.19 -0.09 11 1 -0.08 0.01 0.00 0.32 0.00 0.03 -0.41 -0.19 0.09 12 1 -0.05 0.00 -0.01 -0.01 0.00 0.10 0.10 0.02 -0.01 13 1 -0.07 -0.02 -0.02 0.24 0.01 0.27 -0.30 0.17 -0.29 14 1 -0.07 0.02 -0.02 0.24 -0.01 0.27 0.30 0.17 0.29 15 6 0.22 0.00 0.20 -0.01 0.00 -0.01 0.00 0.01 0.00 16 6 0.00 0.00 -0.07 0.02 0.00 0.04 -0.02 -0.08 0.01 17 6 0.00 0.00 -0.07 0.02 0.00 0.04 0.02 -0.08 -0.01 18 1 0.65 0.00 0.15 0.27 0.00 -0.05 0.00 0.01 0.00 19 1 -0.01 0.00 -0.07 0.09 0.01 0.05 -0.04 -0.11 0.03 20 1 -0.01 0.00 -0.07 0.09 -0.01 0.05 0.04 -0.11 -0.03 21 1 0.09 0.00 0.61 -0.09 0.00 0.25 0.00 0.06 0.00 22 8 0.01 0.00 -0.07 -0.15 -0.01 -0.19 0.06 -0.02 0.00 23 8 0.01 0.00 -0.07 -0.15 0.01 -0.19 -0.06 -0.02 0.00 7 8 9 A A A Frequencies -- 226.8061 258.4385 357.8140 Red. masses -- 4.7627 4.7869 2.7923 Frc consts -- 0.1443 0.1884 0.2106 IR Inten -- 0.4113 0.8428 1.8026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 -0.03 0.24 0.00 0.07 0.06 0.00 0.13 2 6 0.01 0.07 0.03 0.24 0.00 0.07 0.06 0.00 0.13 3 6 -0.01 0.04 0.02 0.09 -0.01 -0.09 -0.11 -0.02 -0.05 4 6 -0.12 0.04 -0.02 -0.01 0.00 -0.11 0.11 0.00 0.02 5 6 0.12 0.04 0.02 -0.01 0.00 -0.11 0.11 0.00 0.02 6 6 0.01 0.04 -0.02 0.09 0.01 -0.09 -0.11 0.02 -0.05 7 1 -0.04 0.09 -0.07 0.40 -0.01 0.21 0.18 0.00 0.23 8 1 0.04 0.09 0.07 0.40 0.01 0.21 0.18 0.00 0.23 9 1 -0.04 0.04 0.00 0.11 -0.01 -0.12 -0.26 -0.05 -0.14 10 1 -0.30 0.18 0.09 -0.06 0.00 -0.06 0.30 -0.01 -0.15 11 1 0.30 0.18 -0.09 -0.06 0.00 -0.06 0.30 0.01 -0.15 12 1 0.04 0.04 0.00 0.11 0.01 -0.12 -0.26 0.05 -0.14 13 1 0.22 -0.09 0.18 -0.02 -0.01 -0.17 0.19 0.00 0.24 14 1 -0.22 -0.09 -0.18 -0.02 0.01 -0.17 0.19 0.00 0.24 15 6 0.00 0.06 0.00 -0.10 0.00 0.09 -0.01 0.00 -0.02 16 6 -0.07 -0.16 0.01 -0.05 0.00 0.12 -0.11 0.01 -0.13 17 6 0.07 -0.16 -0.01 -0.05 0.00 0.12 -0.11 -0.01 -0.13 18 1 0.00 -0.08 0.00 0.09 0.00 0.07 -0.08 0.00 -0.01 19 1 -0.11 -0.22 0.06 -0.02 0.00 0.13 -0.13 0.00 -0.13 20 1 0.11 -0.22 -0.06 -0.02 0.00 0.13 -0.13 0.00 -0.13 21 1 0.00 0.31 0.00 -0.16 0.00 0.28 0.01 0.00 -0.09 22 8 0.26 -0.02 0.13 -0.19 -0.01 -0.04 0.02 0.01 0.03 23 8 -0.26 -0.02 -0.13 -0.19 0.01 -0.04 0.02 -0.01 0.03 10 11 12 A A A Frequencies -- 452.5294 517.8483 558.1628 Red. masses -- 2.6291 4.4158 4.9159 Frc consts -- 0.3172 0.6977 0.9024 IR Inten -- 1.7738 0.6699 0.0531 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.15 0.16 -0.13 -0.04 0.03 -0.11 -0.16 2 6 -0.14 0.00 -0.15 -0.16 -0.13 0.04 -0.03 -0.11 0.15 3 6 0.08 0.02 0.04 -0.04 -0.03 0.13 -0.08 -0.05 0.05 4 6 0.00 -0.05 -0.01 -0.04 0.17 0.17 -0.02 0.09 0.09 5 6 0.00 -0.05 0.01 0.04 0.17 -0.17 0.02 0.09 -0.09 6 6 -0.08 0.02 -0.04 0.04 -0.03 -0.13 0.08 -0.05 -0.05 7 1 0.42 -0.06 0.43 0.37 -0.06 0.10 -0.07 0.00 -0.30 8 1 -0.42 -0.06 -0.43 -0.37 -0.06 -0.10 0.07 0.00 0.30 9 1 0.03 0.01 0.07 0.09 -0.01 0.01 -0.11 -0.07 -0.11 10 1 -0.12 -0.05 0.10 -0.10 0.14 0.23 0.10 0.05 0.01 11 1 0.12 -0.05 -0.10 0.10 0.14 -0.23 -0.10 0.05 -0.01 12 1 -0.03 0.01 -0.07 -0.09 -0.01 -0.01 0.11 -0.07 0.11 13 1 0.06 -0.08 0.13 0.06 0.12 -0.17 -0.04 0.10 -0.24 14 1 -0.06 -0.08 -0.13 -0.06 0.12 0.17 0.04 0.10 0.24 15 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.10 0.01 0.08 -0.12 -0.01 -0.13 0.23 0.00 0.22 17 6 -0.10 0.01 -0.08 0.12 -0.01 0.13 -0.23 0.00 -0.22 18 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 19 1 0.04 0.03 0.03 -0.16 0.03 -0.16 0.25 -0.05 0.24 20 1 -0.04 0.02 -0.03 0.16 0.03 0.16 -0.25 -0.05 -0.24 21 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 22 8 0.02 0.02 0.03 -0.01 -0.01 -0.04 0.02 0.04 0.08 23 8 -0.02 0.02 -0.03 0.01 -0.01 0.04 -0.02 0.04 -0.08 13 14 15 A A A Frequencies -- 571.8424 696.3193 770.5253 Red. masses -- 5.9357 6.8906 5.6673 Frc consts -- 1.1436 1.9684 1.9824 IR Inten -- 1.9412 0.6823 4.7902 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.02 0.16 0.01 0.00 -0.01 0.06 -0.04 -0.03 2 6 -0.15 0.02 0.16 0.01 0.00 -0.01 -0.06 -0.04 0.03 3 6 -0.03 0.35 -0.03 0.00 -0.02 -0.01 -0.04 0.07 -0.02 4 6 0.05 0.04 -0.19 -0.02 0.00 -0.01 -0.02 -0.02 -0.03 5 6 0.05 -0.04 -0.19 -0.02 0.00 -0.01 0.01 -0.02 0.03 6 6 -0.03 -0.35 -0.03 0.00 0.02 -0.01 0.04 0.07 0.02 7 1 0.00 0.19 0.10 0.01 -0.01 0.00 0.00 -0.03 -0.08 8 1 0.00 -0.19 0.11 0.01 0.01 0.00 0.00 -0.03 0.08 9 1 0.02 0.33 -0.04 -0.05 -0.03 -0.04 0.31 0.13 0.18 10 1 0.16 -0.12 -0.20 0.03 -0.03 -0.03 0.09 -0.05 -0.11 11 1 0.16 0.12 -0.20 0.03 0.03 -0.03 -0.09 -0.04 0.11 12 1 0.02 -0.33 -0.04 -0.05 0.03 -0.04 -0.31 0.13 -0.18 13 1 0.09 0.05 0.02 0.02 -0.05 0.04 -0.02 -0.04 -0.07 14 1 0.09 -0.05 0.02 0.02 0.05 0.04 0.02 -0.03 0.08 15 6 0.01 0.00 -0.01 0.22 0.00 -0.18 0.00 -0.17 0.00 16 6 0.07 0.00 0.09 -0.14 -0.02 0.14 -0.12 0.25 0.17 17 6 0.07 0.00 0.09 -0.14 0.02 0.14 0.12 0.25 -0.17 18 1 0.02 0.00 -0.01 0.36 0.00 -0.21 0.00 0.09 0.00 19 1 0.11 0.03 0.08 0.17 0.31 -0.08 -0.14 0.27 0.15 20 1 0.11 -0.03 0.08 0.17 -0.31 -0.08 0.15 0.27 -0.15 21 1 0.02 0.00 -0.01 0.24 0.00 -0.19 0.00 0.13 0.00 22 8 0.01 0.01 -0.01 -0.01 0.37 0.00 0.16 -0.15 -0.10 23 8 0.01 0.00 -0.01 -0.01 -0.37 0.00 -0.16 -0.15 0.10 16 17 18 A A A Frequencies -- 772.0532 792.4662 829.4507 Red. masses -- 1.2638 1.1544 2.3446 Frc consts -- 0.4438 0.4271 0.9504 IR Inten -- 8.7344 63.8918 11.0640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.03 0.01 -0.05 0.10 -0.07 -0.06 2 6 -0.01 -0.01 0.01 -0.03 -0.01 -0.05 -0.10 -0.07 0.06 3 6 0.00 0.04 0.01 0.02 0.02 0.02 -0.03 0.12 -0.02 4 6 0.09 0.00 0.02 -0.02 -0.01 0.01 -0.03 -0.04 -0.10 5 6 0.09 0.00 0.02 -0.02 0.01 0.01 0.03 -0.04 0.10 6 6 0.00 -0.04 0.01 0.02 -0.02 0.02 0.03 0.12 0.02 7 1 0.07 0.01 0.07 0.33 -0.05 0.30 -0.02 -0.03 -0.16 8 1 0.07 -0.01 0.07 0.33 0.05 0.30 0.02 -0.03 0.16 9 1 0.06 0.05 0.04 0.39 0.09 0.24 0.30 0.17 0.13 10 1 -0.30 0.25 0.22 0.11 -0.09 -0.06 0.16 -0.05 -0.24 11 1 -0.30 -0.25 0.23 0.11 0.09 -0.06 -0.16 -0.05 0.24 12 1 0.06 -0.05 0.04 0.39 -0.09 0.24 -0.30 0.17 -0.13 13 1 -0.15 0.24 -0.31 0.06 -0.09 0.12 -0.04 -0.05 -0.09 14 1 -0.15 -0.24 -0.31 0.06 0.09 0.12 0.04 -0.05 0.09 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 16 6 -0.02 -0.02 -0.03 -0.02 -0.02 -0.03 0.07 -0.07 -0.05 17 6 -0.02 0.02 -0.03 -0.02 0.02 -0.03 -0.07 -0.07 0.05 18 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 19 1 -0.22 0.08 -0.20 -0.11 0.01 -0.08 -0.25 0.10 -0.32 20 1 -0.22 -0.08 -0.20 -0.11 -0.01 -0.08 0.25 0.10 0.32 21 1 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.05 0.00 22 8 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.02 0.01 23 8 -0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.02 -0.01 19 20 21 A A A Frequencies -- 858.9030 860.6352 933.3308 Red. masses -- 1.3224 1.1745 1.7242 Frc consts -- 0.5748 0.5126 0.8849 IR Inten -- 20.4844 19.4771 3.0814 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.02 0.05 0.01 0.03 0.01 0.04 0.12 2 6 -0.03 -0.03 0.02 0.05 -0.01 0.03 -0.01 0.04 -0.12 3 6 0.01 0.07 0.01 0.03 0.02 0.01 -0.01 -0.08 -0.01 4 6 0.00 -0.02 -0.01 -0.03 0.02 0.00 -0.06 0.03 0.04 5 6 0.00 -0.02 0.01 -0.03 -0.01 0.00 0.06 0.03 -0.04 6 6 -0.01 0.07 -0.01 0.03 -0.03 0.02 0.01 -0.08 0.01 7 1 -0.02 -0.04 -0.05 -0.28 0.06 -0.28 -0.31 0.08 -0.18 8 1 0.01 -0.04 0.04 -0.28 -0.06 -0.28 0.31 0.08 0.18 9 1 0.20 0.10 0.09 0.16 0.04 0.03 0.43 0.02 0.30 10 1 0.01 -0.06 0.01 0.08 -0.13 -0.02 0.07 0.04 -0.07 11 1 0.00 -0.06 -0.01 0.08 0.13 -0.02 -0.07 0.04 0.07 12 1 -0.19 0.10 -0.09 0.16 -0.05 0.03 -0.43 0.02 -0.30 13 1 0.00 -0.04 0.01 0.05 -0.12 0.09 -0.01 0.06 -0.20 14 1 0.00 -0.03 0.00 0.05 0.12 0.09 0.01 0.06 0.20 15 6 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 16 6 -0.06 -0.01 -0.02 0.00 -0.02 -0.01 0.02 -0.02 0.01 17 6 0.06 -0.01 0.02 0.00 0.02 -0.01 -0.02 -0.02 -0.01 18 1 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 0.02 0.00 19 1 0.41 -0.27 0.40 -0.37 0.17 -0.33 0.05 0.01 -0.01 20 1 -0.43 -0.28 -0.42 -0.35 -0.16 -0.31 -0.05 0.01 0.01 21 1 0.00 -0.08 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 22 8 -0.03 0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 23 8 0.03 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 22 23 24 A A A Frequencies -- 945.8634 957.8852 978.2272 Red. masses -- 1.4044 1.4636 2.1224 Frc consts -- 0.7403 0.7912 1.1966 IR Inten -- 0.1635 1.4291 45.9876 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.06 -0.10 0.03 -0.07 -0.01 0.00 -0.01 2 6 0.02 -0.01 0.06 0.10 0.03 0.07 0.01 0.00 0.01 3 6 -0.06 -0.05 -0.01 -0.01 -0.04 0.00 0.00 0.01 0.00 4 6 0.03 -0.05 -0.05 -0.06 0.01 -0.02 0.00 0.00 0.01 5 6 0.03 0.05 -0.05 0.06 0.01 0.02 0.00 0.00 -0.01 6 6 -0.06 0.05 -0.01 0.01 -0.04 0.00 0.00 0.01 0.00 7 1 -0.25 0.01 -0.16 0.40 -0.01 0.38 0.03 -0.02 0.04 8 1 -0.25 -0.01 -0.16 -0.40 -0.01 -0.38 -0.03 -0.02 -0.04 9 1 0.41 0.05 0.32 0.26 0.02 0.14 -0.05 0.00 -0.05 10 1 -0.01 0.08 -0.08 0.13 0.03 -0.18 -0.03 -0.02 0.03 11 1 -0.01 -0.08 -0.08 -0.13 0.03 0.18 0.03 -0.02 -0.03 12 1 0.41 -0.05 0.32 -0.26 0.02 -0.14 0.05 0.00 0.05 13 1 -0.02 0.15 -0.05 -0.03 0.04 -0.18 0.00 -0.02 0.00 14 1 -0.02 -0.15 -0.05 0.03 0.04 0.18 0.00 -0.02 0.00 15 6 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.23 0.00 16 6 -0.01 -0.01 -0.02 0.00 -0.01 0.01 0.03 0.01 -0.03 17 6 -0.01 0.01 -0.02 0.00 -0.01 -0.01 -0.03 0.01 0.03 18 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 19 1 0.13 -0.18 0.19 0.02 -0.03 0.03 0.43 0.29 -0.14 20 1 0.13 0.18 0.19 -0.02 -0.03 -0.03 -0.43 0.29 0.14 21 1 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.56 0.00 22 8 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.01 -0.13 -0.01 23 8 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.01 -0.13 0.01 25 26 27 A A A Frequencies -- 986.9269 1001.0141 1008.2487 Red. masses -- 1.4889 2.3659 1.6365 Frc consts -- 0.8545 1.3968 0.9802 IR Inten -- 1.2123 10.6479 2.0280 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.02 -0.01 0.02 0.02 -0.05 2 6 0.00 0.00 0.00 0.04 -0.02 -0.01 -0.02 0.02 0.05 3 6 0.00 0.00 0.00 -0.02 0.07 -0.09 -0.06 -0.07 -0.01 4 6 0.00 0.00 0.00 -0.03 0.16 0.13 0.13 0.01 -0.04 5 6 0.00 0.00 0.00 -0.03 -0.16 0.13 -0.13 0.01 0.04 6 6 0.00 0.00 0.00 -0.02 -0.07 -0.09 0.06 -0.07 0.01 7 1 0.00 0.00 0.00 -0.01 0.13 -0.14 0.15 0.20 -0.07 8 1 0.00 0.00 0.00 -0.01 -0.13 -0.14 -0.15 0.20 0.07 9 1 0.00 0.00 -0.01 0.33 0.11 -0.25 0.28 0.02 0.25 10 1 -0.01 0.01 0.01 -0.04 0.24 0.05 -0.15 0.12 0.14 11 1 -0.01 -0.01 0.01 -0.04 -0.24 0.05 0.15 0.12 -0.14 12 1 0.00 0.00 -0.01 0.33 -0.11 -0.25 -0.28 0.02 -0.25 13 1 0.00 -0.01 0.00 -0.03 -0.13 0.09 -0.01 0.13 0.43 14 1 0.00 0.01 0.00 -0.03 0.13 0.09 0.01 0.13 -0.43 15 6 0.13 0.00 0.14 0.03 0.00 -0.03 0.00 0.01 0.00 16 6 -0.01 0.00 0.00 -0.01 -0.01 -0.03 0.01 -0.01 0.00 17 6 -0.01 0.00 0.00 -0.01 0.01 -0.03 -0.01 -0.01 0.00 18 1 -0.66 0.00 0.18 0.06 0.00 -0.03 0.00 0.01 0.00 19 1 0.01 0.01 0.00 0.09 -0.26 0.24 0.01 0.02 -0.02 20 1 0.01 -0.01 0.00 0.09 0.26 0.24 -0.01 0.01 0.02 21 1 0.32 0.00 -0.62 0.02 0.00 0.00 0.00 0.01 0.00 22 8 -0.03 0.00 -0.04 -0.01 0.01 0.02 0.00 0.00 0.00 23 8 -0.03 0.00 -0.04 -0.01 -0.01 0.02 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1029.7708 1045.1221 1052.9904 Red. masses -- 1.0700 1.8259 2.1232 Frc consts -- 0.6685 1.1750 1.3870 IR Inten -- 0.3716 41.2159 14.0626 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 3 6 0.00 0.01 -0.01 0.02 0.00 0.03 0.08 -0.08 0.11 4 6 0.00 0.00 0.01 0.00 -0.02 -0.02 -0.04 0.02 -0.13 5 6 0.00 0.00 -0.01 0.00 0.02 -0.02 0.04 0.01 0.13 6 6 0.00 0.01 0.01 0.02 0.00 0.03 -0.08 -0.08 -0.11 7 1 0.00 -0.02 0.01 0.02 -0.02 0.03 0.08 0.30 -0.21 8 1 0.00 -0.02 -0.01 0.02 0.02 0.03 -0.08 0.30 0.21 9 1 0.01 0.01 -0.01 -0.16 -0.03 -0.01 -0.23 -0.12 -0.05 10 1 -0.01 0.00 0.02 -0.01 -0.14 0.06 0.18 0.13 -0.32 11 1 0.01 0.00 -0.02 -0.01 0.14 0.06 -0.18 0.13 0.32 12 1 -0.01 0.01 0.01 -0.16 0.03 -0.01 0.23 -0.12 0.05 13 1 0.01 -0.02 0.00 0.02 -0.03 -0.03 -0.08 0.26 0.04 14 1 -0.01 -0.02 0.00 0.02 0.03 -0.03 0.08 0.26 -0.04 15 6 0.00 0.03 0.00 0.17 0.00 -0.14 0.00 0.04 0.00 16 6 0.01 0.00 -0.02 0.00 -0.03 0.01 -0.05 0.02 0.01 17 6 -0.01 0.00 0.02 0.00 0.03 0.01 0.05 0.01 -0.01 18 1 0.00 0.77 0.00 0.16 0.00 -0.11 0.00 0.05 0.00 19 1 0.07 0.06 -0.05 -0.41 -0.40 0.22 0.05 -0.01 0.06 20 1 -0.07 0.06 0.05 -0.41 0.40 0.22 -0.05 -0.01 -0.06 21 1 0.00 -0.62 0.00 0.14 0.00 -0.13 0.00 -0.09 0.00 22 8 0.02 -0.02 0.02 -0.06 -0.05 0.04 -0.02 -0.02 0.02 23 8 -0.02 -0.02 -0.02 -0.06 0.05 0.04 0.02 -0.02 -0.02 31 32 33 A A A Frequencies -- 1068.6765 1086.3558 1108.8283 Red. masses -- 4.2527 3.3630 1.4943 Frc consts -- 2.8616 2.3384 1.0825 IR Inten -- 1.8292 30.9570 2.3775 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 0.01 -0.01 0.06 -0.06 -0.04 2 6 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.06 0.06 -0.04 3 6 -0.02 0.03 -0.02 0.00 0.03 0.03 0.01 0.07 -0.02 4 6 0.02 0.00 0.03 0.01 -0.01 -0.01 -0.05 -0.05 0.04 5 6 -0.02 0.00 -0.03 0.01 0.01 -0.01 -0.05 0.05 0.04 6 6 0.02 0.03 0.02 0.00 -0.03 0.03 0.01 -0.07 -0.02 7 1 -0.03 -0.08 0.03 0.01 -0.01 0.00 0.04 -0.01 -0.09 8 1 0.03 -0.08 -0.03 0.01 0.01 0.00 0.04 0.01 -0.09 9 1 0.04 0.04 0.04 -0.16 0.00 0.02 -0.22 0.05 0.27 10 1 -0.04 -0.03 0.08 -0.02 -0.31 0.18 0.03 0.28 -0.19 11 1 0.04 -0.03 -0.08 -0.02 0.31 0.18 0.03 -0.28 -0.19 12 1 -0.04 0.04 -0.04 -0.17 0.00 0.02 -0.22 -0.05 0.27 13 1 0.02 -0.06 0.01 0.04 -0.16 -0.11 -0.07 0.35 0.31 14 1 -0.02 -0.06 -0.01 0.04 0.16 -0.11 -0.07 -0.35 0.31 15 6 0.00 0.22 0.00 -0.12 0.00 0.11 0.00 0.00 0.00 16 6 -0.16 -0.03 0.21 0.15 -0.04 -0.15 0.03 0.00 -0.01 17 6 0.16 -0.03 -0.21 0.15 0.04 -0.15 0.03 0.00 -0.01 18 1 0.00 -0.22 0.00 -0.21 0.00 0.10 -0.03 0.00 0.01 19 1 -0.48 0.09 -0.10 -0.02 -0.38 0.12 -0.06 -0.04 -0.01 20 1 0.48 0.09 0.10 -0.02 0.38 0.12 -0.06 0.04 -0.01 21 1 0.00 -0.36 0.00 -0.12 0.00 0.16 -0.01 0.00 0.02 22 8 -0.14 -0.05 0.12 -0.07 0.17 0.04 -0.02 0.02 0.01 23 8 0.14 -0.05 -0.12 -0.07 -0.17 0.04 -0.02 -0.02 0.01 34 35 36 A A A Frequencies -- 1142.5777 1143.5710 1168.6145 Red. masses -- 1.1135 1.4773 2.0573 Frc consts -- 0.8565 1.1383 1.6553 IR Inten -- 1.0353 15.2946 118.5851 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.04 0.02 0.02 -0.01 -0.01 2 6 0.00 0.00 0.00 -0.05 -0.04 0.02 0.02 0.01 -0.01 3 6 0.01 0.00 0.02 0.05 -0.06 0.06 -0.01 0.01 0.02 4 6 0.07 0.00 0.01 -0.01 0.04 -0.05 0.01 0.03 -0.01 5 6 -0.07 0.00 -0.01 -0.01 -0.04 -0.05 0.01 -0.03 -0.01 6 6 -0.01 0.00 -0.02 0.05 0.06 0.06 -0.01 -0.01 0.02 7 1 -0.01 -0.02 0.01 -0.06 -0.11 0.12 -0.13 -0.30 0.08 8 1 0.01 -0.02 -0.01 -0.06 0.11 0.12 -0.13 0.30 0.08 9 1 -0.05 0.00 0.09 0.13 -0.07 -0.36 0.03 0.02 -0.02 10 1 0.01 0.50 -0.19 0.11 0.33 -0.29 -0.01 -0.04 0.03 11 1 -0.01 0.50 0.19 0.11 -0.33 -0.29 -0.01 0.04 0.03 12 1 0.05 0.00 -0.09 0.13 0.07 -0.36 0.03 -0.02 -0.02 13 1 0.07 -0.41 -0.13 -0.05 0.22 0.13 -0.01 0.02 0.02 14 1 -0.07 -0.41 0.13 -0.05 -0.22 0.13 -0.01 -0.02 0.02 15 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.11 0.00 -0.09 16 6 0.00 0.00 0.00 0.05 0.00 -0.01 0.05 0.00 -0.06 17 6 0.00 0.00 0.00 0.05 0.00 -0.01 0.05 0.00 -0.06 18 1 0.00 0.00 0.00 -0.04 0.00 0.01 -0.04 0.00 -0.03 19 1 0.00 -0.02 0.02 -0.16 -0.06 -0.02 0.44 0.33 -0.20 20 1 0.00 -0.02 -0.02 -0.16 0.06 -0.02 0.44 -0.33 -0.20 21 1 0.00 0.01 0.00 -0.01 0.00 0.03 0.03 0.00 0.05 22 8 0.00 0.00 0.00 -0.02 0.03 0.01 -0.11 -0.04 0.09 23 8 0.00 0.00 0.00 -0.02 -0.03 0.01 -0.11 0.04 0.09 37 38 39 A A A Frequencies -- 1173.5795 1189.6769 1192.1821 Red. masses -- 1.3216 1.0305 1.3217 Frc consts -- 1.0724 0.8593 1.1068 IR Inten -- 55.0383 0.2392 0.7282 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 2 6 -0.04 -0.04 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 3 6 0.02 -0.03 -0.01 -0.02 0.01 0.01 0.00 0.00 0.00 4 6 -0.01 -0.05 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 5 6 -0.01 0.05 0.01 0.01 0.01 0.01 0.00 0.00 0.00 6 6 0.02 0.03 -0.01 0.02 0.01 -0.01 0.00 0.00 0.00 7 1 0.25 0.60 -0.17 -0.13 -0.31 0.11 0.00 0.00 0.00 8 1 0.25 -0.60 -0.17 0.13 -0.31 -0.11 0.00 0.00 0.00 9 1 0.00 -0.04 -0.04 -0.30 0.01 0.49 0.01 0.00 -0.02 10 1 0.03 0.06 -0.07 0.00 0.05 -0.03 -0.02 -0.01 0.01 11 1 0.03 -0.06 -0.07 0.00 0.05 0.03 0.02 -0.01 -0.01 12 1 0.00 0.04 -0.04 0.30 0.01 -0.49 -0.01 0.00 0.02 13 1 0.00 -0.01 -0.02 -0.04 0.18 0.06 -0.01 0.01 0.00 14 1 0.00 0.01 -0.02 0.04 0.18 -0.06 0.01 0.01 0.00 15 6 0.03 0.00 -0.03 0.00 0.00 0.00 0.00 0.03 0.00 16 6 0.03 0.01 -0.02 0.00 0.00 0.00 0.05 0.06 -0.04 17 6 0.03 -0.01 -0.02 0.00 0.00 0.00 -0.05 0.06 0.04 18 1 -0.02 0.00 -0.01 0.00 0.02 0.00 0.00 0.38 0.00 19 1 0.10 0.10 -0.08 0.01 -0.01 0.01 -0.38 -0.39 0.22 20 1 0.10 -0.10 -0.08 -0.01 -0.01 -0.01 0.38 -0.39 -0.22 21 1 0.01 0.00 0.03 0.00 0.01 0.00 0.00 0.38 0.00 22 8 -0.04 -0.01 0.03 0.00 0.00 0.00 -0.03 -0.05 0.03 23 8 -0.04 0.01 0.03 0.00 0.00 0.00 0.03 -0.05 -0.03 40 41 42 A A A Frequencies -- 1201.3470 1271.8236 1282.0579 Red. masses -- 1.0819 1.1163 1.3976 Frc consts -- 0.9200 1.0638 1.3534 IR Inten -- 8.0490 15.4812 2.9163 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 0.01 -0.03 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 3 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.03 0.02 4 6 0.00 -0.04 -0.01 -0.02 0.03 0.06 0.00 0.12 -0.01 5 6 0.00 0.04 -0.01 0.02 0.03 -0.06 0.00 -0.12 -0.01 6 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.03 0.02 7 1 0.02 0.05 -0.03 0.00 0.00 0.00 0.06 0.11 -0.04 8 1 0.02 -0.05 -0.03 0.00 0.00 0.00 0.06 -0.11 -0.04 9 1 0.14 0.00 -0.28 -0.02 0.00 0.04 -0.08 -0.01 0.20 10 1 -0.11 -0.32 0.23 0.38 -0.18 -0.23 0.23 -0.24 -0.08 11 1 -0.11 0.32 0.23 -0.38 -0.18 0.23 0.23 0.24 -0.08 12 1 0.14 0.00 -0.28 0.02 0.00 -0.04 -0.08 0.01 0.20 13 1 -0.04 0.37 0.29 0.24 -0.19 0.41 -0.19 0.29 -0.17 14 1 -0.04 -0.37 0.29 -0.24 -0.19 -0.41 -0.19 -0.29 -0.17 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 -0.03 16 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 17 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 18 1 -0.01 0.00 0.00 0.00 0.06 0.00 -0.39 0.00 0.03 19 1 0.06 -0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 20 1 0.06 0.01 0.02 0.00 0.00 0.00 -0.01 0.01 0.01 21 1 0.00 0.00 0.01 0.00 0.06 0.00 -0.10 0.00 0.38 22 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 23 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 43 44 45 A A A Frequencies -- 1284.7683 1287.6828 1301.6399 Red. masses -- 1.5365 1.1842 1.5575 Frc consts -- 1.4943 1.1569 1.5547 IR Inten -- 5.1208 36.5141 5.4400 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.01 2 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 -0.01 3 6 -0.01 -0.03 0.04 0.00 0.02 -0.02 0.01 0.01 -0.02 4 6 0.01 0.12 -0.06 -0.02 -0.04 0.07 0.00 0.01 0.00 5 6 0.01 -0.12 -0.06 -0.02 0.04 0.07 0.00 0.01 0.00 6 6 -0.01 0.03 0.04 0.00 -0.02 -0.02 -0.01 0.01 0.02 7 1 0.07 0.14 -0.05 -0.03 -0.06 0.02 0.06 0.13 -0.05 8 1 0.07 -0.14 -0.05 -0.03 0.06 0.02 -0.06 0.13 0.05 9 1 -0.11 -0.02 0.23 0.05 0.01 -0.12 -0.05 0.01 0.09 10 1 -0.07 -0.03 0.08 0.30 -0.18 -0.18 -0.05 -0.02 0.05 11 1 -0.07 0.03 0.08 0.30 0.18 -0.18 0.05 -0.02 -0.05 12 1 -0.11 0.02 0.23 0.05 -0.01 -0.12 0.05 0.01 -0.09 13 1 0.01 0.09 0.16 -0.19 0.18 -0.34 -0.02 -0.02 -0.09 14 1 0.01 -0.09 0.16 -0.19 -0.18 -0.34 0.02 -0.02 0.09 15 6 -0.06 0.00 0.05 -0.03 0.00 0.03 0.00 -0.14 0.00 16 6 0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.06 -0.05 0.05 17 6 0.01 0.01 -0.01 0.01 0.00 -0.01 0.06 -0.05 -0.05 18 1 0.58 0.00 -0.04 0.36 0.00 -0.02 0.00 0.61 0.00 19 1 0.03 0.01 -0.02 0.02 0.01 -0.01 0.11 0.15 -0.09 20 1 0.03 -0.01 -0.02 0.02 -0.01 -0.01 -0.11 0.15 0.09 21 1 0.15 0.00 -0.56 0.10 0.00 -0.35 0.00 0.64 0.00 22 8 -0.01 -0.01 0.01 -0.01 0.00 0.01 -0.05 0.04 0.03 23 8 -0.01 0.01 0.01 -0.01 0.00 0.01 0.05 0.04 -0.03 46 47 48 A A A Frequencies -- 1305.0212 1346.7335 1384.7932 Red. masses -- 1.3365 1.8657 4.6631 Frc consts -- 1.3411 1.9937 5.2686 IR Inten -- 0.2880 20.1895 28.2718 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 0.01 0.03 0.00 -0.07 -0.16 0.06 2 6 0.03 -0.06 -0.02 -0.01 0.03 0.00 -0.07 0.16 0.06 3 6 0.04 0.02 -0.07 -0.03 -0.05 0.07 0.01 -0.08 -0.15 4 6 -0.01 0.04 0.00 0.04 0.11 -0.13 0.01 0.03 0.03 5 6 0.01 0.04 0.00 -0.04 0.11 0.13 0.01 -0.03 0.03 6 6 -0.04 0.02 0.07 0.03 -0.05 -0.07 0.01 0.08 -0.15 7 1 0.20 0.41 -0.15 -0.10 -0.20 0.07 0.02 -0.06 0.07 8 1 -0.20 0.41 0.15 0.10 -0.20 -0.07 0.02 0.06 0.07 9 1 -0.21 0.01 0.33 0.02 -0.03 0.01 0.19 -0.02 0.08 10 1 -0.03 -0.16 0.10 -0.01 -0.39 0.19 -0.09 -0.22 0.21 11 1 0.03 -0.16 -0.10 0.01 -0.39 -0.19 -0.09 0.22 0.21 12 1 0.21 0.01 -0.33 -0.02 -0.03 -0.01 0.19 0.02 0.08 13 1 0.03 -0.16 -0.13 0.09 -0.42 -0.17 -0.01 0.13 0.12 14 1 -0.03 -0.16 0.13 -0.09 -0.42 0.17 -0.01 -0.13 0.12 15 6 0.00 0.03 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 16 6 0.02 0.01 -0.01 0.00 0.00 0.00 0.10 0.30 0.02 17 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.10 -0.30 0.02 18 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 19 1 -0.04 -0.04 0.02 0.01 0.00 0.01 -0.38 0.11 0.02 20 1 0.04 -0.04 -0.02 -0.01 0.00 -0.01 -0.38 -0.11 0.02 21 1 0.00 -0.16 0.00 0.00 0.01 0.00 0.03 0.00 -0.03 22 8 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.03 0.03 0.01 23 8 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.03 -0.03 0.01 49 50 51 A A A Frequencies -- 1443.7933 1549.3781 1598.3433 Red. masses -- 3.5456 8.6807 7.9385 Frc consts -- 4.3546 12.2778 11.9489 IR Inten -- 2.2740 20.7991 6.8968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.23 0.07 0.14 0.35 -0.11 0.26 0.19 -0.23 2 6 -0.07 -0.23 0.07 0.14 -0.35 -0.11 -0.26 0.19 0.23 3 6 0.14 -0.01 -0.18 -0.12 0.13 0.16 0.24 -0.15 -0.28 4 6 -0.02 0.01 0.04 0.00 -0.02 -0.02 -0.02 0.01 0.05 5 6 -0.02 -0.01 0.04 0.00 0.02 -0.02 0.02 0.01 -0.05 6 6 0.14 0.01 -0.18 -0.12 -0.13 0.16 -0.24 -0.15 0.28 7 1 -0.23 -0.19 0.20 -0.02 0.04 -0.06 -0.06 -0.32 0.00 8 1 -0.23 0.19 0.20 -0.02 -0.04 -0.06 0.06 -0.32 0.00 9 1 -0.27 -0.06 0.35 -0.07 0.09 0.09 -0.03 -0.15 0.10 10 1 -0.03 -0.08 0.07 0.04 0.10 -0.09 -0.04 -0.05 0.05 11 1 -0.03 0.08 0.07 0.04 -0.10 -0.09 0.04 -0.05 -0.05 12 1 -0.27 0.06 0.35 -0.07 -0.09 0.09 0.03 -0.15 -0.10 13 1 -0.01 0.13 0.15 -0.01 -0.10 -0.11 -0.02 -0.10 -0.16 14 1 -0.01 -0.13 0.15 -0.01 0.10 -0.11 0.02 -0.10 0.16 15 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 16 6 0.00 -0.03 0.00 -0.01 0.37 -0.02 -0.01 0.01 -0.01 17 6 0.00 0.03 0.00 -0.01 -0.37 -0.02 0.01 0.01 0.01 18 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 19 1 0.04 0.00 -0.01 -0.16 0.09 0.22 0.00 -0.01 0.02 20 1 0.04 0.00 -0.01 -0.16 -0.09 0.22 0.00 -0.01 -0.02 21 1 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2651.0700 2657.0414 2673.2334 Red. masses -- 1.0787 1.0953 1.0897 Frc consts -- 4.4669 4.5559 4.5880 IR Inten -- 0.1846 25.9063 76.3084 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.05 0.00 0.01 0.00 0.00 0.00 -0.06 0.00 -0.02 5 6 -0.05 0.00 -0.01 0.00 0.00 0.00 -0.06 0.00 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 10 1 -0.31 -0.17 -0.36 -0.01 0.00 -0.01 0.30 0.18 0.36 11 1 0.31 -0.17 0.36 -0.01 0.00 -0.01 0.30 -0.18 0.36 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 1 0.43 0.18 -0.16 -0.02 -0.01 0.01 0.43 0.18 -0.16 14 1 -0.43 0.18 0.16 -0.02 0.01 0.01 0.43 -0.18 -0.16 15 6 0.00 0.00 0.00 -0.05 0.00 -0.07 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.05 0.00 0.74 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.64 0.00 0.17 0.05 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2697.1471 2732.6561 2733.9168 Red. masses -- 1.0403 1.0531 1.0457 Frc consts -- 4.4588 4.6335 4.6051 IR Inten -- 30.3690 9.0420 43.2416 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 4 6 0.00 0.00 0.00 0.01 -0.03 -0.03 -0.01 0.02 0.03 5 6 0.00 0.00 0.00 -0.01 -0.03 0.03 -0.01 -0.02 0.03 6 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 7 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 8 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 -0.01 9 1 0.00 0.00 0.00 0.02 -0.13 0.01 -0.02 0.12 -0.01 10 1 0.02 0.01 0.02 0.32 0.16 0.33 -0.32 -0.15 -0.33 11 1 0.02 -0.01 0.02 -0.32 0.16 -0.33 -0.32 0.15 -0.33 12 1 0.00 0.00 0.00 -0.02 -0.13 -0.01 -0.02 -0.12 -0.01 13 1 0.01 0.00 0.00 0.45 0.17 -0.13 0.45 0.17 -0.13 14 1 0.01 0.00 0.00 -0.45 0.17 0.13 0.45 -0.17 -0.13 15 6 0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.09 0.00 0.66 0.00 0.00 0.00 0.00 0.00 0.02 19 1 -0.01 0.01 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 20 1 -0.01 -0.01 0.02 0.01 0.01 -0.01 0.00 0.00 0.00 21 1 -0.70 0.00 -0.23 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2737.3268 2741.4521 2747.5237 Red. masses -- 1.0702 1.0715 1.0746 Frc consts -- 4.7246 4.7445 4.7794 IR Inten -- 32.2160 38.6575 176.2887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 3 6 0.01 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.02 0.00 4 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 -0.01 -0.05 0.00 0.01 0.05 0.00 0.00 -0.02 0.00 7 1 0.08 -0.07 -0.09 -0.07 0.06 0.08 0.04 -0.03 -0.04 8 1 -0.08 -0.07 0.09 -0.07 -0.07 0.08 -0.04 -0.03 0.04 9 1 -0.10 0.62 -0.05 -0.10 0.65 -0.06 -0.04 0.23 -0.02 10 1 0.06 0.03 0.06 0.05 0.02 0.05 0.01 0.00 0.01 11 1 -0.06 0.03 -0.06 0.05 -0.02 0.05 -0.01 0.00 -0.01 12 1 0.10 0.62 0.05 -0.10 -0.64 -0.06 0.04 0.23 0.02 13 1 0.09 0.03 -0.03 -0.09 -0.03 0.03 0.02 0.01 -0.01 14 1 -0.09 0.03 0.03 -0.09 0.03 0.03 -0.02 0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 -0.04 -0.03 17 6 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.04 0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.06 -0.16 -0.17 -0.05 0.12 0.13 -0.17 0.44 0.47 20 1 -0.06 -0.16 0.17 -0.05 -0.12 0.13 0.17 0.44 -0.46 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2752.6305 2759.1060 2770.1334 Red. masses -- 1.0806 1.0699 1.0777 Frc consts -- 4.8239 4.7988 4.8727 IR Inten -- 80.5888 75.1861 144.5030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.03 -0.03 -0.03 0.03 -0.02 -0.04 2 6 -0.01 0.00 0.01 -0.03 -0.03 0.03 0.03 0.02 -0.04 3 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 0.10 -0.09 -0.12 -0.38 0.34 0.46 -0.37 0.34 0.44 8 1 0.10 0.09 -0.12 0.38 0.34 -0.46 -0.37 -0.34 0.44 9 1 0.02 -0.15 0.01 -0.03 0.15 -0.01 0.03 -0.16 0.01 10 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.02 11 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.02 12 1 0.02 0.15 0.01 0.03 0.15 0.01 0.03 0.16 0.01 13 1 0.02 0.01 -0.01 0.01 0.00 0.00 0.03 0.01 -0.01 14 1 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.03 -0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 17 6 0.01 0.04 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 18 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 -0.17 0.44 0.47 0.00 0.01 0.01 -0.04 0.09 0.10 20 1 -0.17 -0.44 0.47 0.00 0.01 -0.01 -0.04 -0.09 0.10 21 1 0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 949.838201643.944001763.83559 X 0.99984 0.00000 -0.01798 Y 0.00000 1.00000 0.00001 Z 0.01798 -0.00001 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09119 0.05269 0.04911 Rotational constants (GHZ): 1.90005 1.09781 1.02319 1 imaginary frequencies ignored. Zero-point vibrational energy 469170.7 (Joules/Mol) 112.13449 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.55 160.89 239.54 299.02 308.59 (Kelvin) 326.32 371.83 514.81 651.09 745.07 803.07 822.75 1001.85 1108.61 1110.81 1140.18 1193.39 1235.77 1238.26 1342.85 1360.88 1378.18 1407.45 1419.97 1440.23 1450.64 1481.61 1503.70 1515.02 1537.59 1563.02 1595.35 1643.91 1645.34 1681.37 1688.52 1711.68 1715.28 1728.47 1829.87 1844.59 1848.49 1852.69 1872.77 1877.63 1937.65 1992.41 2077.29 2229.21 2299.66 3814.29 3822.89 3846.18 3880.59 3931.68 3933.49 3938.40 3944.33 3953.07 3960.42 3969.73 3985.60 Zero-point correction= 0.178698 (Hartree/Particle) Thermal correction to Energy= 0.188135 Thermal correction to Enthalpy= 0.189079 Thermal correction to Gibbs Free Energy= 0.144336 Sum of electronic and zero-point Energies= 0.173265 Sum of electronic and thermal Energies= 0.182702 Sum of electronic and thermal Enthalpies= 0.183646 Sum of electronic and thermal Free Energies= 0.138903 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.057 37.563 94.169 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.400 Vibrational 116.279 31.602 23.801 Vibration 1 0.602 1.956 3.644 Vibration 2 0.607 1.940 3.237 Vibration 3 0.624 1.884 2.475 Vibration 4 0.641 1.829 2.063 Vibration 5 0.644 1.819 2.005 Vibration 6 0.650 1.800 1.904 Vibration 7 0.667 1.748 1.672 Vibration 8 0.733 1.559 1.132 Vibration 9 0.811 1.355 0.788 Vibration 10 0.873 1.210 0.615 Vibration 11 0.914 1.122 0.528 Vibration 12 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.407403D-66 -66.389976 -152.868569 Total V=0 0.638375D+16 15.805076 36.392532 Vib (Bot) 0.930252D-80 -80.031399 -184.279107 Vib (Bot) 1 0.226562D+01 0.355187 0.817849 Vib (Bot) 2 0.183087D+01 0.262657 0.604789 Vib (Bot) 3 0.121184D+01 0.083445 0.192138 Vib (Bot) 4 0.956483D+00 -0.019323 -0.044493 Vib (Bot) 5 0.924359D+00 -0.034159 -0.078654 Vib (Bot) 6 0.869606D+00 -0.060677 -0.139715 Vib (Bot) 7 0.752134D+00 -0.123705 -0.284840 Vib (Bot) 8 0.512995D+00 -0.289887 -0.667489 Vib (Bot) 9 0.378174D+00 -0.422308 -0.972401 Vib (Bot) 10 0.312316D+00 -0.505406 -1.163741 Vib (Bot) 11 0.278952D+00 -0.554471 -1.276717 Vib (Bot) 12 0.268650D+00 -0.570814 -1.314348 Vib (V=0) 0.145765D+03 2.163653 4.981995 Vib (V=0) 1 0.282014D+01 0.450270 1.036786 Vib (V=0) 2 0.239791D+01 0.379833 0.874598 Vib (V=0) 3 0.181094D+01 0.257903 0.593843 Vib (V=0) 4 0.157929D+01 0.198461 0.456973 Vib (V=0) 5 0.155092D+01 0.190590 0.438851 Vib (V=0) 6 0.150310D+01 0.176989 0.407531 Vib (V=0) 7 0.140316D+01 0.147109 0.338730 Vib (V=0) 8 0.121635D+01 0.085060 0.195859 Vib (V=0) 9 0.112691D+01 0.051889 0.119479 Vib (V=0) 10 0.108953D+01 0.037238 0.085743 Vib (V=0) 11 0.107255D+01 0.030418 0.070039 Vib (V=0) 12 0.106760D+01 0.028410 0.065415 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.594078D+06 5.773844 13.294767 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001867 -0.000026989 -0.000013813 2 6 -0.000001497 0.000028792 -0.000014882 3 6 0.000017286 -0.000008557 0.000000328 4 6 -0.000003116 -0.000000036 0.000004601 5 6 -0.000002919 0.000000068 0.000003194 6 6 0.000008580 0.000007644 0.000005525 7 1 -0.000002384 -0.000000008 0.000002332 8 1 -0.000001729 0.000000200 0.000001758 9 1 -0.000002987 -0.000001731 0.000001351 10 1 0.000002041 -0.000001770 0.000001881 11 1 0.000001834 0.000001723 0.000001881 12 1 -0.000002226 0.000000754 0.000001710 13 1 0.000000918 0.000001185 -0.000003250 14 1 0.000000316 -0.000001802 -0.000003399 15 6 0.000000351 -0.000001137 0.000007423 16 6 -0.000007788 0.000022817 0.000002865 17 6 -0.000007259 -0.000019900 0.000004679 18 1 0.000001984 0.000000349 -0.000001633 19 1 -0.000000150 -0.000000818 -0.000002068 20 1 -0.000008236 -0.000001636 0.000000291 21 1 -0.000000110 -0.000000033 -0.000000131 22 8 0.000004899 0.000001358 0.000001984 23 8 0.000000325 -0.000000474 -0.000002630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028792 RMS 0.000007502 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016829 RMS 0.000002881 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 --- -0.09452 0.00094 0.00141 0.00156 0.00255 Eigenvalues --- 0.00625 0.00964 0.01070 0.01202 0.01471 Eigenvalues --- 0.01541 0.01634 0.01731 0.01862 0.02051 Eigenvalues --- 0.02195 0.02311 0.02477 0.02894 0.02967 Eigenvalues --- 0.03133 0.03575 0.03841 0.04047 0.04491 Eigenvalues --- 0.04522 0.04651 0.04977 0.05178 0.05404 Eigenvalues --- 0.05766 0.05885 0.06413 0.07493 0.09320 Eigenvalues --- 0.10087 0.10257 0.10555 0.12920 0.15298 Eigenvalues --- 0.18392 0.19999 0.22032 0.22713 0.23125 Eigenvalues --- 0.23528 0.24139 0.24949 0.26038 0.26339 Eigenvalues --- 0.26374 0.26582 0.27634 0.28196 0.29017 Eigenvalues --- 0.29953 0.32497 0.32610 0.33706 0.40313 Eigenvalues --- 0.48233 0.48500 0.57926 Eigenvectors required to have negative eigenvalues: R8 R16 D91 D97 R24 1 0.58030 0.49471 0.19947 -0.17698 -0.16466 R1 R17 D93 D89 R4 1 0.15824 0.15362 -0.15242 0.14697 -0.14247 Angle between quadratic step and forces= 75.73 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008622 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65761 -0.00002 0.00000 -0.00004 -0.00004 2.65757 R2 2.62798 0.00001 0.00000 -0.00001 -0.00001 2.62797 R3 2.05100 0.00000 0.00000 0.00001 0.00001 2.05101 R4 2.62795 0.00001 0.00000 0.00003 0.00003 2.62797 R5 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R6 2.84862 0.00000 0.00000 0.00001 0.00001 2.84863 R7 2.05900 0.00000 0.00000 0.00001 0.00001 2.05901 R8 4.05270 -0.00001 0.00000 -0.00021 -0.00021 4.05249 R9 2.91200 0.00000 0.00000 0.00000 0.00000 2.91200 R10 2.09785 0.00000 0.00000 -0.00001 -0.00001 2.09784 R11 2.09493 0.00000 0.00000 0.00001 0.00001 2.09494 R12 2.84864 0.00000 0.00000 -0.00001 -0.00001 2.84863 R13 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R14 2.09493 0.00000 0.00000 0.00001 0.00001 2.09494 R15 2.05901 0.00000 0.00000 -0.00001 -0.00001 2.05901 R16 4.05216 -0.00001 0.00000 0.00033 0.00033 4.05249 R17 4.46240 0.00000 0.00000 0.00016 0.00016 4.46256 R18 4.29223 0.00000 0.00000 -0.00030 -0.00030 4.29193 R19 4.29158 0.00000 0.00000 0.00035 0.00035 4.29193 R20 2.07411 0.00000 0.00000 -0.00001 -0.00001 2.07410 R21 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R22 2.74459 0.00000 0.00000 -0.00001 -0.00001 2.74458 R23 2.74457 0.00000 0.00000 0.00001 0.00001 2.74458 R24 2.64721 0.00001 0.00000 0.00003 0.00003 2.64724 R25 2.02849 0.00000 0.00000 -0.00001 -0.00001 2.02848 R26 2.66904 0.00000 0.00000 -0.00003 -0.00003 2.66901 R27 2.02847 0.00000 0.00000 0.00001 0.00001 2.02848 R28 2.66899 0.00000 0.00000 0.00002 0.00002 2.66901 A1 2.05846 0.00000 0.00000 0.00003 0.00003 2.05849 A2 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A3 2.11456 0.00000 0.00000 -0.00001 -0.00001 2.11454 A4 2.05848 0.00000 0.00000 0.00002 0.00002 2.05849 A5 2.09697 0.00000 0.00000 0.00001 0.00001 2.09698 A6 2.11456 0.00000 0.00000 -0.00001 -0.00001 2.11454 A7 2.09763 0.00000 0.00000 0.00002 0.00002 2.09765 A8 2.10639 0.00000 0.00000 -0.00003 -0.00003 2.10636 A9 1.66904 0.00000 0.00000 -0.00002 -0.00002 1.66902 A10 2.00370 0.00000 0.00000 -0.00002 -0.00002 2.00368 A11 1.69711 0.00000 0.00000 -0.00001 -0.00001 1.69711 A12 1.71081 0.00000 0.00000 0.00010 0.00010 1.71090 A13 1.96886 0.00000 0.00000 0.00001 0.00001 1.96886 A14 1.88372 0.00000 0.00000 0.00003 0.00003 1.88375 A15 1.91826 0.00000 0.00000 -0.00006 -0.00006 1.91820 A16 1.91225 0.00000 0.00000 0.00003 0.00003 1.91228 A17 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A18 1.84596 0.00000 0.00000 -0.00001 -0.00001 1.84595 A19 1.96884 0.00000 0.00000 0.00002 0.00002 1.96886 A20 1.91225 0.00000 0.00000 0.00003 0.00003 1.91228 A21 1.93016 0.00000 0.00000 -0.00001 -0.00001 1.93016 A22 1.88372 0.00000 0.00000 0.00004 0.00004 1.88375 A23 1.91826 0.00000 0.00000 -0.00006 -0.00006 1.91820 A24 1.84596 0.00000 0.00000 -0.00001 -0.00001 1.84595 A25 2.09758 0.00000 0.00000 0.00007 0.00007 2.09765 A26 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A27 1.66918 0.00000 0.00000 -0.00016 -0.00016 1.66902 A28 1.54350 0.00000 0.00000 -0.00019 -0.00019 1.54331 A29 2.00369 0.00000 0.00000 0.00000 0.00000 2.00368 A30 1.69720 0.00000 0.00000 -0.00009 -0.00009 1.69711 A31 2.14579 0.00000 0.00000 -0.00009 -0.00009 2.14570 A32 1.71081 0.00000 0.00000 0.00009 0.00009 1.71090 A33 1.38638 0.00000 0.00000 0.00014 0.00014 1.38652 A34 2.14639 0.00000 0.00000 0.00021 0.00021 2.14660 A35 2.14665 0.00000 0.00000 -0.00005 -0.00005 2.14660 A36 2.02284 0.00000 0.00000 -0.00001 -0.00001 2.02283 A37 1.89785 0.00000 0.00000 0.00002 0.00002 1.89787 A38 1.89787 0.00000 0.00000 0.00001 0.00001 1.89787 A39 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A40 1.88856 0.00000 0.00000 -0.00001 -0.00001 1.88855 A41 1.86180 0.00000 0.00000 -0.00001 -0.00001 1.86179 A42 1.88094 0.00000 0.00000 -0.00005 -0.00005 1.88089 A43 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A44 2.30115 0.00000 0.00000 0.00002 0.00002 2.30118 A45 1.90597 0.00000 0.00000 0.00001 0.00001 1.90598 A46 1.94092 0.00000 0.00000 0.00004 0.00004 1.94096 A47 1.88084 0.00000 0.00000 0.00005 0.00005 1.88089 A48 1.53299 0.00000 0.00000 -0.00010 -0.00010 1.53290 A49 1.79117 0.00000 0.00000 0.00008 0.00008 1.79125 A50 2.30119 0.00000 0.00000 -0.00001 -0.00001 2.30118 A51 1.90601 0.00000 0.00000 -0.00002 -0.00002 1.90598 A52 1.94093 0.00000 0.00000 0.00003 0.00003 1.94096 A53 1.07247 0.00000 0.00000 -0.00001 -0.00001 1.07246 A54 1.81215 0.00000 0.00000 -0.00002 -0.00002 1.81213 A55 1.81226 0.00000 0.00000 -0.00013 -0.00013 1.81213 A56 1.87451 0.00000 0.00000 0.00001 0.00001 1.87452 A57 1.87452 0.00000 0.00000 0.00001 0.00001 1.87452 D1 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D2 -2.96985 0.00000 0.00000 -0.00012 -0.00012 -2.96997 D3 2.96988 0.00000 0.00000 0.00010 0.00010 2.96997 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 -0.61622 0.00000 0.00000 0.00020 0.00020 -0.61602 D6 2.95425 0.00000 0.00000 0.00003 0.00003 2.95427 D7 1.15996 0.00000 0.00000 0.00002 0.00002 1.15998 D8 1.61503 0.00000 0.00000 -0.00002 -0.00002 1.61501 D9 2.69893 0.00000 0.00000 0.00007 0.00007 2.69900 D10 -0.01378 0.00000 0.00000 -0.00010 -0.00010 -0.01389 D11 -1.80807 0.00000 0.00000 -0.00011 -0.00011 -1.80818 D12 -1.35300 0.00000 0.00000 -0.00015 -0.00015 -1.35315 D13 0.61611 0.00000 0.00000 -0.00009 -0.00009 0.61602 D14 -2.95410 0.00000 0.00000 -0.00017 -0.00017 -2.95427 D15 -1.15990 0.00000 0.00000 -0.00008 -0.00008 -1.15998 D16 -2.69901 0.00000 0.00000 0.00001 0.00001 -2.69900 D17 0.01396 0.00000 0.00000 -0.00008 -0.00008 0.01389 D18 1.80817 0.00000 0.00000 0.00002 0.00002 1.80818 D19 -0.58686 0.00000 0.00000 0.00003 0.00003 -0.58683 D20 1.52828 0.00000 0.00000 0.00010 0.00010 1.52837 D21 -2.74968 0.00000 0.00000 0.00007 0.00007 -2.74961 D22 2.95943 0.00000 0.00000 0.00011 0.00011 2.95954 D23 -1.20862 0.00000 0.00000 0.00018 0.00018 -1.20844 D24 0.79661 0.00000 0.00000 0.00015 0.00015 0.79676 D25 1.17331 0.00000 0.00000 0.00001 0.00001 1.17332 D26 -2.99473 0.00000 0.00000 0.00008 0.00008 -2.99466 D27 -0.98951 0.00000 0.00000 0.00005 0.00005 -0.98945 D28 1.01697 0.00000 0.00000 -0.00009 -0.00009 1.01688 D29 -1.31386 0.00000 0.00000 -0.00005 -0.00005 -1.31391 D30 3.02758 0.00000 0.00000 -0.00006 -0.00006 3.02752 D31 -1.10279 0.00000 0.00000 -0.00010 -0.00010 -1.10290 D32 2.84956 0.00000 0.00000 -0.00006 -0.00006 2.84949 D33 0.90781 0.00000 0.00000 -0.00007 -0.00007 0.90774 D34 -3.13471 0.00000 0.00000 -0.00011 -0.00011 -3.13482 D35 0.81764 0.00000 0.00000 -0.00006 -0.00006 0.81757 D36 -1.12411 0.00000 0.00000 -0.00007 -0.00007 -1.12418 D37 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D38 2.09870 0.00000 0.00000 0.00021 0.00021 2.09891 D39 -2.15638 0.00000 0.00000 0.00021 0.00021 -2.15617 D40 -2.09898 0.00000 0.00000 0.00006 0.00006 -2.09891 D41 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D42 2.02797 0.00000 0.00000 0.00014 0.00014 2.02810 D43 2.15611 0.00000 0.00000 0.00006 0.00006 2.15617 D44 -2.02824 0.00000 0.00000 0.00014 0.00014 -2.02810 D45 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D46 1.72171 0.00000 0.00000 0.00007 0.00007 1.72178 D47 -0.46347 0.00000 0.00000 0.00011 0.00011 -0.46336 D48 -2.53235 0.00000 0.00000 0.00008 0.00008 -2.53227 D49 0.58708 0.00000 0.00000 -0.00025 -0.00025 0.58683 D50 -2.95945 0.00000 0.00000 -0.00009 -0.00009 -2.95954 D51 -1.17329 0.00000 0.00000 -0.00003 -0.00003 -1.17332 D52 -1.32986 0.00000 0.00000 0.00005 0.00005 -1.32982 D53 -1.52805 0.00000 0.00000 -0.00032 -0.00032 -1.52837 D54 1.20860 0.00000 0.00000 -0.00016 -0.00016 1.20844 D55 2.99476 0.00000 0.00000 -0.00010 -0.00010 2.99466 D56 2.83819 0.00000 0.00000 -0.00003 -0.00003 2.83816 D57 2.74990 0.00000 0.00000 -0.00029 -0.00029 2.74961 D58 -0.79663 0.00000 0.00000 -0.00013 -0.00013 -0.79676 D59 0.98953 0.00000 0.00000 -0.00007 -0.00007 0.98945 D60 0.83296 0.00000 0.00000 0.00000 0.00000 0.83296 D61 0.46352 0.00000 0.00000 -0.00016 -0.00016 0.46336 D62 -1.72164 0.00000 0.00000 -0.00014 -0.00014 -1.72178 D63 2.53242 0.00000 0.00000 -0.00014 -0.00014 2.53227 D64 -1.01677 0.00000 0.00000 -0.00012 -0.00012 -1.01688 D65 -3.02741 0.00000 0.00000 -0.00011 -0.00011 -3.02752 D66 1.10299 0.00000 0.00000 -0.00009 -0.00009 1.10290 D67 -0.90765 0.00000 0.00000 -0.00009 -0.00009 -0.90774 D68 3.13492 0.00000 0.00000 -0.00010 -0.00010 3.13482 D69 1.12427 0.00000 0.00000 -0.00009 -0.00009 1.12418 D70 -0.50848 0.00000 0.00000 0.00016 0.00016 -0.50833 D71 1.20926 0.00000 0.00000 0.00001 0.00001 1.20927 D72 0.50848 0.00000 0.00000 -0.00015 -0.00015 0.50833 D73 -1.20908 0.00000 0.00000 -0.00019 -0.00019 -1.20927 D74 2.58743 0.00000 0.00000 0.00011 0.00011 2.58753 D75 -2.58760 0.00000 0.00000 0.00007 0.00007 -2.58753 D76 -1.56460 0.00000 0.00000 0.00011 0.00011 -1.56449 D77 -0.45645 0.00000 0.00000 0.00008 0.00008 -0.45637 D78 0.45625 0.00000 0.00000 0.00012 0.00012 0.45637 D79 1.56441 0.00000 0.00000 0.00009 0.00009 1.56449 D80 1.98680 0.00000 0.00000 0.00000 0.00000 1.98680 D81 -2.08566 0.00000 0.00000 0.00000 0.00000 -2.08566 D82 -0.05720 0.00000 0.00000 -0.00002 -0.00002 -0.05722 D83 -1.98679 0.00000 0.00000 -0.00001 -0.00001 -1.98680 D84 2.08566 0.00000 0.00000 0.00000 0.00000 2.08566 D85 0.05720 0.00000 0.00000 0.00002 0.00002 0.05722 D86 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D87 1.80652 0.00000 0.00000 0.00002 0.00002 1.80654 D88 -1.93348 0.00000 0.00000 0.00001 0.00001 -1.93347 D89 -1.80679 0.00000 0.00000 0.00026 0.00026 -1.80654 D90 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D91 2.54303 0.00000 0.00000 0.00015 0.00015 2.54318 D92 1.93337 0.00000 0.00000 0.00010 0.00010 1.93347 D93 -2.54318 0.00000 0.00000 0.00000 0.00000 -2.54318 D94 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D95 1.95627 0.00000 0.00000 -0.00006 -0.00006 1.95621 D96 -0.03616 0.00000 0.00000 -0.00001 -0.00001 -0.03617 D97 -2.71073 0.00000 0.00000 -0.00013 -0.00013 -2.71085 D98 -1.95614 0.00000 0.00000 -0.00007 -0.00007 -1.95621 D99 0.03615 0.00000 0.00000 0.00002 0.00002 0.03617 D100 2.71085 0.00000 0.00000 0.00000 0.00000 2.71085 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000336 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-6.670750D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3907 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0853 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3906 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0853 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5074 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0896 -DE/DX = 0.0 ! ! R8 R(3,17) 2.1446 -DE/DX = 0.0 ! ! R9 R(4,5) 1.541 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1101 -DE/DX = 0.0 ! ! R11 R(4,14) 1.1086 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5074 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1101 -DE/DX = 0.0 ! ! R14 R(5,13) 1.1086 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0896 -DE/DX = 0.0 ! ! R16 R(6,16) 2.1443 -DE/DX = 0.0 ! ! R17 R(6,19) 2.3614 -DE/DX = 0.0 ! ! R18 R(13,18) 2.2713 -DE/DX = 0.0 ! ! R19 R(14,18) 2.271 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0976 -DE/DX = 0.0 ! ! R21 R(15,21) 1.0982 -DE/DX = 0.0 ! ! R22 R(15,22) 1.4524 -DE/DX = 0.0 ! ! R23 R(15,23) 1.4524 -DE/DX = 0.0 ! ! R24 R(16,17) 1.4008 -DE/DX = 0.0 ! ! R25 R(16,19) 1.0734 -DE/DX = 0.0 ! ! R26 R(16,23) 1.4124 -DE/DX = 0.0 ! ! R27 R(17,20) 1.0734 -DE/DX = 0.0 ! ! R28 R(17,22) 1.4124 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9413 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1481 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.1551 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9421 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.1476 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.1551 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1853 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.6874 -DE/DX = 0.0 ! ! A9 A(2,3,17) 95.6287 -DE/DX = 0.0 ! ! A10 A(4,3,9) 114.8035 -DE/DX = 0.0 ! ! A11 A(4,3,17) 97.2374 -DE/DX = 0.0 ! ! A12 A(9,3,17) 98.0219 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8071 -DE/DX = 0.0 ! ! A14 A(3,4,10) 107.9292 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.9081 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.5638 -DE/DX = 0.0 ! ! A17 A(5,4,14) 110.59 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.7654 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8064 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.564 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.5903 -DE/DX = 0.0 ! ! A22 A(6,5,11) 107.9291 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.9081 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.7657 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.1824 -DE/DX = 0.0 ! ! A26 A(1,6,12) 120.6857 -DE/DX = 0.0 ! ! A27 A(1,6,16) 95.6367 -DE/DX = 0.0 ! ! A28 A(1,6,19) 88.436 -DE/DX = 0.0 ! ! A29 A(5,6,12) 114.8028 -DE/DX = 0.0 ! ! A30 A(5,6,16) 97.2421 -DE/DX = 0.0 ! ! A31 A(5,6,19) 122.9447 -DE/DX = 0.0 ! ! A32 A(12,6,16) 98.0221 -DE/DX = 0.0 ! ! A33 A(12,6,19) 79.4336 -DE/DX = 0.0 ! ! A34 A(5,13,18) 122.9791 -DE/DX = 0.0 ! ! A35 A(4,14,18) 122.994 -DE/DX = 0.0 ! ! A36 A(18,15,21) 115.9003 -DE/DX = 0.0 ! ! A37 A(18,15,22) 108.7388 -DE/DX = 0.0 ! ! A38 A(18,15,23) 108.7397 -DE/DX = 0.0 ! ! A39 A(21,15,22) 108.2061 -DE/DX = 0.0 ! ! A40 A(21,15,23) 108.2065 -DE/DX = 0.0 ! ! A41 A(22,15,23) 106.6731 -DE/DX = 0.0 ! ! A42 A(6,16,17) 107.77 -DE/DX = 0.0 ! ! A43 A(6,16,23) 102.6312 -DE/DX = 0.0 ! ! A44 A(17,16,19) 131.8462 -DE/DX = 0.0 ! ! A45 A(17,16,23) 109.2042 -DE/DX = 0.0 ! ! A46 A(19,16,23) 111.2066 -DE/DX = 0.0 ! ! A47 A(3,17,16) 107.7642 -DE/DX = 0.0 ! ! A48 A(3,17,20) 87.8339 -DE/DX = 0.0 ! ! A49 A(3,17,22) 102.6267 -DE/DX = 0.0 ! ! A50 A(16,17,20) 131.8485 -DE/DX = 0.0 ! ! A51 A(16,17,22) 109.2061 -DE/DX = 0.0 ! ! A52 A(20,17,22) 111.2072 -DE/DX = 0.0 ! ! A53 A(13,18,14) 61.448 -DE/DX = 0.0 ! ! A54 A(13,18,15) 103.8283 -DE/DX = 0.0 ! ! A55 A(14,18,15) 103.8348 -DE/DX = 0.0 ! ! A56 A(15,22,17) 107.4016 -DE/DX = 0.0 ! ! A57 A(15,23,16) 107.4018 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0017 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -170.16 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 170.1614 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0003 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -35.3069 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 169.2658 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) 66.4608 -DE/DX = 0.0 ! ! D8 D(2,1,6,19) 92.5342 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 154.6374 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) -0.7898 -DE/DX = 0.0 ! ! D11 D(7,1,6,16) -103.5948 -DE/DX = 0.0 ! ! D12 D(7,1,6,19) -77.5214 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 35.3006 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) -169.2576 -DE/DX = 0.0 ! ! D15 D(1,2,3,17) -66.4574 -DE/DX = 0.0 ! ! D16 D(8,2,3,4) -154.6418 -DE/DX = 0.0 ! ! D17 D(8,2,3,9) 0.8 -DE/DX = 0.0 ! ! D18 D(8,2,3,17) 103.6002 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -33.6246 -DE/DX = 0.0 ! ! D20 D(2,3,4,10) 87.5638 -DE/DX = 0.0 ! ! D21 D(2,3,4,14) -157.5451 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) 169.5627 -DE/DX = 0.0 ! ! D23 D(9,3,4,10) -69.2489 -DE/DX = 0.0 ! ! D24 D(9,3,4,14) 45.6422 -DE/DX = 0.0 ! ! D25 D(17,3,4,5) 67.2259 -DE/DX = 0.0 ! ! D26 D(17,3,4,10) -171.5856 -DE/DX = 0.0 ! ! D27 D(17,3,4,14) -56.6946 -DE/DX = 0.0 ! ! D28 D(2,3,17,16) 58.2682 -DE/DX = 0.0 ! ! D29 D(2,3,17,20) -75.2788 -DE/DX = 0.0 ! ! D30 D(2,3,17,22) 173.4675 -DE/DX = 0.0 ! ! D31 D(4,3,17,16) -63.1855 -DE/DX = 0.0 ! ! D32 D(4,3,17,20) 163.2676 -DE/DX = 0.0 ! ! D33 D(4,3,17,22) 52.0138 -DE/DX = 0.0 ! ! D34 D(9,3,17,16) -179.6058 -DE/DX = 0.0 ! ! D35 D(9,3,17,20) 46.8473 -DE/DX = 0.0 ! ! D36 D(9,3,17,22) -64.4065 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) -0.0077 -DE/DX = 0.0 ! ! D38 D(3,4,5,11) 120.2468 -DE/DX = 0.0 ! ! D39 D(3,4,5,13) -123.5512 -DE/DX = 0.0 ! ! D40 D(10,4,5,6) -120.2626 -DE/DX = 0.0 ! ! D41 D(10,4,5,11) -0.0081 -DE/DX = 0.0 ! ! D42 D(10,4,5,13) 116.1939 -DE/DX = 0.0 ! ! D43 D(14,4,5,6) 123.5361 -DE/DX = 0.0 ! ! D44 D(14,4,5,11) -116.2095 -DE/DX = 0.0 ! ! D45 D(14,4,5,13) -0.0075 -DE/DX = 0.0 ! ! D46 D(3,4,14,18) 98.6467 -DE/DX = 0.0 ! ! D47 D(5,4,14,18) -26.5547 -DE/DX = 0.0 ! ! D48 D(10,4,14,18) -145.0931 -DE/DX = 0.0 ! ! D49 D(4,5,6,1) 33.6374 -DE/DX = 0.0 ! ! D50 D(4,5,6,12) -169.5639 -DE/DX = 0.0 ! ! D51 D(4,5,6,16) -67.2248 -DE/DX = 0.0 ! ! D52 D(4,5,6,19) -76.1954 -DE/DX = 0.0 ! ! D53 D(11,5,6,1) -87.5509 -DE/DX = 0.0 ! ! D54 D(11,5,6,12) 69.2479 -DE/DX = 0.0 ! ! D55 D(11,5,6,16) 171.587 -DE/DX = 0.0 ! ! D56 D(11,5,6,19) 162.6164 -DE/DX = 0.0 ! ! D57 D(13,5,6,1) 157.5578 -DE/DX = 0.0 ! ! D58 D(13,5,6,12) -45.6434 -DE/DX = 0.0 ! ! D59 D(13,5,6,16) 56.6956 -DE/DX = 0.0 ! ! D60 D(13,5,6,19) 47.725 -DE/DX = 0.0 ! ! D61 D(4,5,13,18) 26.5577 -DE/DX = 0.0 ! ! D62 D(6,5,13,18) -98.643 -DE/DX = 0.0 ! ! D63 D(11,5,13,18) 145.0968 -DE/DX = 0.0 ! ! D64 D(1,6,16,17) -58.2564 -DE/DX = 0.0 ! ! D65 D(1,6,16,23) -173.4579 -DE/DX = 0.0 ! ! D66 D(5,6,16,17) 63.1968 -DE/DX = 0.0 ! ! D67 D(5,6,16,23) -52.0047 -DE/DX = 0.0 ! ! D68 D(12,6,16,17) 179.6175 -DE/DX = 0.0 ! ! D69 D(12,6,16,23) 64.4159 -DE/DX = 0.0 ! ! D70 D(5,13,18,14) -29.134 -DE/DX = 0.0 ! ! D71 D(5,13,18,15) 69.2855 -DE/DX = 0.0 ! ! D72 D(4,14,18,13) 29.1337 -DE/DX = 0.0 ! ! D73 D(4,14,18,15) -69.275 -DE/DX = 0.0 ! ! D74 D(21,15,18,13) 148.2486 -DE/DX = 0.0 ! ! D75 D(21,15,18,14) -148.2587 -DE/DX = 0.0 ! ! D76 D(22,15,18,13) -89.6453 -DE/DX = 0.0 ! ! D77 D(22,15,18,14) -26.1525 -DE/DX = 0.0 ! ! D78 D(23,15,18,13) 26.1412 -DE/DX = 0.0 ! ! D79 D(23,15,18,14) 89.6339 -DE/DX = 0.0 ! ! D80 D(18,15,22,17) 113.8354 -DE/DX = 0.0 ! ! D81 D(21,15,22,17) -119.4993 -DE/DX = 0.0 ! ! D82 D(23,15,22,17) -3.2773 -DE/DX = 0.0 ! ! D83 D(18,15,23,16) -113.8346 -DE/DX = 0.0 ! ! D84 D(21,15,23,16) 119.4993 -DE/DX = 0.0 ! ! D85 D(22,15,23,16) 3.2775 -DE/DX = 0.0 ! ! D86 D(6,16,17,3) -0.0068 -DE/DX = 0.0 ! ! D87 D(6,16,17,20) 103.5058 -DE/DX = 0.0 ! ! D88 D(6,16,17,22) -110.7804 -DE/DX = 0.0 ! ! D89 D(19,16,17,3) -103.5217 -DE/DX = 0.0 ! ! D90 D(19,16,17,20) -0.0091 -DE/DX = 0.0 ! ! D91 D(19,16,17,22) 145.7047 -DE/DX = 0.0 ! ! D92 D(23,16,17,3) 110.774 -DE/DX = 0.0 ! ! D93 D(23,16,17,20) -145.7135 -DE/DX = 0.0 ! ! D94 D(23,16,17,22) 0.0004 -DE/DX = 0.0 ! ! D95 D(6,16,23,15) 112.086 -DE/DX = 0.0 ! ! D96 D(17,16,23,15) -2.072 -DE/DX = 0.0 ! ! D97 D(19,16,23,15) -155.3132 -DE/DX = 0.0 ! ! D98 D(3,17,22,15) -112.0787 -DE/DX = 0.0 ! ! D99 D(16,17,22,15) 2.0713 -DE/DX = 0.0 ! ! D100 D(20,17,22,15) 155.3205 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C9H12O2|MMN115|14-Nov-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||ex cersise2_TS_bernyTS_exo_opt_pm6_trial1||0,1|C,-2.2929718223,0.87086734 56,-0.0051848118|C,-2.2923574746,-0.5354802901,-0.0034944171|C,-1.3586 386094,-1.1857406333,0.7960272905|C,-0.9610941517,-0.5996528166,2.1267 379956|C,-0.96184166,0.9413103465,2.1249186108|C,-1.3597787539,1.52385 53675,0.7927586135|H,-2.8915506241,1.4148361364,-0.7289077926|H,-2.890 4683066,-1.0817046156,-0.7259091518|H,-1.199122379,-2.259600873,0.7035 512982|H,-1.6757650982,-0.9708318593,2.8908491004|H,-1.6769795089,1.31 36029514,2.888048524|H,-1.2013084482,2.5976585866,0.6977747315|H,0.030 8426654,1.33201919,2.426397124|H,0.0320107335,-0.9886809171,2.42900894 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I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 17:07:32 2017.