Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12440. 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 20-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Exo\ts_pm6 _to_b3lyp_calc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; -------------------- ts_pm6_to_b3lyp_calc -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.20242 0.37764 0. C -3.20287 -1.02868 -0.00049 C -2.27392 -1.68096 0.80289 C -2.27282 1.02868 0.80376 H -3.79693 0.92322 -0.72585 H -3.79769 -1.57332 -0.72682 H -2.11477 -2.75479 0.70951 H -2.11327 2.10257 0.71144 C -1.88221 0.44372 2.13706 H -0.89084 0.83331 2.44427 H -2.60104 0.81529 2.89706 C -1.88242 -1.09724 2.13642 H -2.60084 -1.46927 2.89658 H -0.89095 -1.48734 2.4427 C 1.18215 -0.32647 1.0613 C -0.55099 -1.02618 -0.29433 C -0.55104 0.37467 -0.2936 H 2.22404 -0.32643 0.71419 H -0.81152 -1.74206 -1.05053 H -0.81096 1.09105 -1.04961 H 1.03939 -0.32697 2.14954 O 0.51794 -1.49122 0.50305 O 0.51816 0.83885 0.50409 Add virtual bond connecting atoms C16 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C4 Dist= 4.05D+00. Add virtual bond connecting atoms H21 and H10 Dist= 4.29D+00. Add virtual bond connecting atoms H21 and H14 Dist= 4.29D+00. 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(1,4) 1.3907 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3906 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0854 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5074 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.145 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5075 calculate D2E/DX2 analytically ! ! R11 R(4,17) 2.1439 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1086 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1101 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.541 calculate D2E/DX2 analytically ! ! R15 R(10,21) 2.2713 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1101 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1086 calculate D2E/DX2 analytically ! ! R18 R(14,21) 2.2713 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0982 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.0976 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4524 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4524 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.4009 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0734 calculate D2E/DX2 analytically ! ! R25 R(16,22) 1.4123 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0735 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.4124 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9404 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1503 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 121.1549 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.946 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.1467 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 121.1536 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 120.6864 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.194 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 95.6163 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 114.8043 calculate D2E/DX2 analytically ! ! A11 A(7,3,16) 98.0299 calculate D2E/DX2 analytically ! ! A12 A(12,3,16) 97.2213 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 120.6835 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 120.1809 calculate D2E/DX2 analytically ! ! A15 A(1,4,17) 95.635 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 114.8 calculate D2E/DX2 analytically ! ! A17 A(8,4,17) 98.0296 calculate D2E/DX2 analytically ! ! A18 A(9,4,17) 97.2524 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 109.9048 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 107.9298 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 112.8077 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.7658 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.5891 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.5663 calculate D2E/DX2 analytically ! ! A25 A(9,10,21) 122.9896 calculate D2E/DX2 analytically ! ! A26 A(3,12,9) 112.8074 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 107.934 calculate D2E/DX2 analytically ! ! A28 A(3,12,14) 109.9025 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.568 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 110.5879 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.7637 calculate D2E/DX2 analytically ! ! A32 A(12,14,21) 123.0017 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 115.8993 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 108.2051 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 108.2066 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 108.7389 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 108.7412 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 106.6734 calculate D2E/DX2 analytically ! ! A39 A(3,16,17) 107.756 calculate D2E/DX2 analytically ! ! A40 A(3,16,19) 87.8123 calculate D2E/DX2 analytically ! ! A41 A(3,16,22) 102.6277 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 131.8575 calculate D2E/DX2 analytically ! ! A43 A(17,16,22) 109.2081 calculate D2E/DX2 analytically ! ! A44 A(19,16,22) 111.2135 calculate D2E/DX2 analytically ! ! A45 A(4,17,16) 107.7787 calculate D2E/DX2 analytically ! ! A46 A(4,17,20) 87.848 calculate D2E/DX2 analytically ! ! A47 A(4,17,23) 102.6277 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 131.8357 calculate D2E/DX2 analytically ! ! A49 A(16,17,23) 109.2022 calculate D2E/DX2 analytically ! ! A50 A(20,17,23) 111.2066 calculate D2E/DX2 analytically ! ! A51 A(10,21,14) 61.4431 calculate D2E/DX2 analytically ! ! A52 A(10,21,15) 103.8256 calculate D2E/DX2 analytically ! ! A53 A(14,21,15) 103.8129 calculate D2E/DX2 analytically ! ! A54 A(15,22,16) 107.4021 calculate D2E/DX2 analytically ! ! A55 A(15,23,17) 107.4019 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0097 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -170.1609 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 170.176 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0055 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 169.283 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -35.3078 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,17) 66.4707 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -0.7795 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) 154.6296 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,17) -103.5919 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -169.2562 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 35.2787 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -66.4546 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) 0.8104 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) -154.6547 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,16) 103.612 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) -33.594 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) 87.6034 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) -157.5078 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) 169.5718 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) -69.2308 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) 45.658 calculate D2E/DX2 analytically ! ! D23 D(16,3,12,9) 67.234 calculate D2E/DX2 analytically ! ! D24 D(16,3,12,13) -171.5686 calculate D2E/DX2 analytically ! ! D25 D(16,3,12,14) -56.6798 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) 58.2585 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) -75.2874 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,22) 173.4572 calculate D2E/DX2 analytically ! ! D29 D(7,3,16,17) -179.6176 calculate D2E/DX2 analytically ! ! D30 D(7,3,16,19) 46.8365 calculate D2E/DX2 analytically ! ! D31 D(7,3,16,22) -64.4189 calculate D2E/DX2 analytically ! ! D32 D(12,3,16,17) -63.1983 calculate D2E/DX2 analytically ! ! D33 D(12,3,16,19) 163.2558 calculate D2E/DX2 analytically ! ! D34 D(12,3,16,22) 52.0003 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) 157.565 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) -87.5449 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) 33.6476 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -45.6532 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 69.2369 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) -169.5706 calculate D2E/DX2 analytically ! ! D41 D(17,4,9,10) 56.6989 calculate D2E/DX2 analytically ! ! D42 D(17,4,9,11) 171.589 calculate D2E/DX2 analytically ! ! D43 D(17,4,9,12) -67.2185 calculate D2E/DX2 analytically ! ! D44 D(1,4,17,16) -58.2689 calculate D2E/DX2 analytically ! ! D45 D(1,4,17,20) 75.2737 calculate D2E/DX2 analytically ! ! D46 D(1,4,17,23) -173.47 calculate D2E/DX2 analytically ! ! D47 D(8,4,17,16) 179.6061 calculate D2E/DX2 analytically ! ! D48 D(8,4,17,20) -46.8514 calculate D2E/DX2 analytically ! ! D49 D(8,4,17,23) 64.405 calculate D2E/DX2 analytically ! ! D50 D(9,4,17,16) 63.1845 calculate D2E/DX2 analytically ! ! D51 D(9,4,17,20) -163.273 calculate D2E/DX2 analytically ! ! D52 D(9,4,17,23) -52.0167 calculate D2E/DX2 analytically ! ! D53 D(4,9,10,21) -98.6261 calculate D2E/DX2 analytically ! ! D54 D(11,9,10,21) 145.1144 calculate D2E/DX2 analytically ! ! D55 D(12,9,10,21) 26.5731 calculate D2E/DX2 analytically ! ! D56 D(4,9,12,3) -0.0314 calculate D2E/DX2 analytically ! ! D57 D(4,9,12,13) -120.2957 calculate D2E/DX2 analytically ! ! D58 D(4,9,12,14) 123.5037 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,3) -123.5707 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 116.165 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) -0.0355 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,3) 120.2265 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) -0.0377 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -116.2383 calculate D2E/DX2 analytically ! ! D65 D(9,10,21,14) -29.1337 calculate D2E/DX2 analytically ! ! D66 D(9,10,21,15) 69.2612 calculate D2E/DX2 analytically ! ! D67 D(3,12,14,21) 98.6768 calculate D2E/DX2 analytically ! ! D68 D(9,12,14,21) -26.5195 calculate D2E/DX2 analytically ! ! D69 D(13,12,14,21) -145.0609 calculate D2E/DX2 analytically ! ! D70 D(12,14,21,10) 29.111 calculate D2E/DX2 analytically ! ! D71 D(12,14,21,15) -69.305 calculate D2E/DX2 analytically ! ! D72 D(18,15,21,10) 148.2616 calculate D2E/DX2 analytically ! ! D73 D(18,15,21,14) -148.2545 calculate D2E/DX2 analytically ! ! D74 D(22,15,21,10) -89.6341 calculate D2E/DX2 analytically ! ! D75 D(22,15,21,14) -26.1502 calculate D2E/DX2 analytically ! ! D76 D(23,15,21,10) 26.1535 calculate D2E/DX2 analytically ! ! D77 D(23,15,21,14) 89.6374 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,16) -119.4845 calculate D2E/DX2 analytically ! ! D79 D(21,15,22,16) 113.852 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,16) -3.2628 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,17) 119.4916 calculate D2E/DX2 analytically ! ! D82 D(21,15,23,17) -113.8423 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,17) 3.2709 calculate D2E/DX2 analytically ! ! D84 D(3,16,17,4) 0.0052 calculate D2E/DX2 analytically ! ! D85 D(3,16,17,20) -103.5351 calculate D2E/DX2 analytically ! ! D86 D(3,16,17,23) 110.7853 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,4) 103.4832 calculate D2E/DX2 analytically ! ! D88 D(19,16,17,20) -0.0572 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,23) -145.7368 calculate D2E/DX2 analytically ! ! D90 D(22,16,17,4) -110.7664 calculate D2E/DX2 analytically ! ! D91 D(22,16,17,20) 145.6932 calculate D2E/DX2 analytically ! ! D92 D(22,16,17,23) 0.0136 calculate D2E/DX2 analytically ! ! D93 D(3,16,22,15) -112.0879 calculate D2E/DX2 analytically ! ! D94 D(17,16,22,15) 2.0541 calculate D2E/DX2 analytically ! ! D95 D(19,16,22,15) 155.3332 calculate D2E/DX2 analytically ! ! D96 D(4,17,23,15) 112.0896 calculate D2E/DX2 analytically ! ! D97 D(16,17,23,15) -2.0758 calculate D2E/DX2 analytically ! ! D98 D(20,17,23,15) -155.294 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.202417 0.377644 0.000000 2 6 0 -3.202866 -1.028684 -0.000491 3 6 0 -2.273917 -1.680961 0.802891 4 6 0 -2.272820 1.028680 0.803763 5 1 0 -3.796930 0.923221 -0.725854 6 1 0 -3.797688 -1.573323 -0.726819 7 1 0 -2.114772 -2.754793 0.709514 8 1 0 -2.113272 2.102566 0.711436 9 6 0 -1.882210 0.443722 2.137057 10 1 0 -0.890841 0.833308 2.444273 11 1 0 -2.601038 0.815286 2.897063 12 6 0 -1.882424 -1.097243 2.136418 13 1 0 -2.600845 -1.469268 2.896579 14 1 0 -0.890953 -1.487341 2.442702 15 6 0 1.182145 -0.326473 1.061301 16 6 0 -0.550993 -1.026181 -0.294326 17 6 0 -0.551040 0.374675 -0.293598 18 1 0 2.224037 -0.326429 0.714189 19 1 0 -0.811520 -1.742059 -1.050529 20 1 0 -0.810960 1.091047 -1.049607 21 1 0 1.039386 -0.326966 2.149542 22 8 0 0.517936 -1.491216 0.503054 23 8 0 0.518160 0.838848 0.504094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406327 0.000000 3 C 2.396789 1.390624 0.000000 4 C 1.390695 2.396780 2.709640 0.000000 5 H 1.085340 2.165408 3.382069 2.161888 0.000000 6 H 2.165383 1.085356 2.161823 3.382058 2.496543 7 H 3.390949 2.160442 1.089569 3.787944 4.291587 8 H 2.160494 3.390984 3.788039 1.089592 2.508259 9 C 2.512832 2.912253 2.539234 1.507456 3.477403 10 H 3.394920 3.845691 3.305840 2.153906 4.301528 11 H 2.991013 3.486866 3.274723 2.129594 3.816718 12 C 2.912379 2.512896 1.507411 2.539276 3.992519 13 H 3.487569 2.991581 2.129607 3.275243 4.502959 14 H 3.845494 3.394775 2.153847 3.305455 4.929022 15 C 4.565799 4.566051 3.720992 3.720154 5.435701 16 C 3.014531 2.668103 2.145015 2.897057 3.810838 17 C 2.667585 3.014549 2.897625 2.143933 3.320173 18 H 5.518350 5.518624 4.698320 4.697453 6.315646 19 H 3.363501 2.707401 2.361674 3.640163 4.015196 20 H 2.707339 3.363795 3.640881 2.361335 3.008155 21 H 4.807275 4.807468 3.824232 3.823559 5.763750 22 O 4.193653 3.783102 2.814311 3.772084 5.094878 23 O 3.782792 4.193842 3.772851 2.813433 4.487749 6 7 8 9 10 6 H 0.000000 7 H 2.508213 0.000000 8 H 4.291618 4.857359 0.000000 9 C 3.992406 3.510336 2.199443 0.000000 10 H 4.929245 4.169155 2.471453 1.108590 0.000000 11 H 4.502215 4.215125 2.583016 1.110127 1.769214 12 C 3.477501 2.199435 3.510361 1.540964 2.192039 13 H 3.817365 2.583040 4.215515 2.180100 2.903540 14 H 4.301438 2.471459 4.168785 2.192033 2.320649 15 C 5.436060 4.109763 4.108820 3.337772 2.748631 16 C 3.320759 2.537952 3.638863 3.137575 3.327629 17 C 3.810918 3.639376 2.536980 2.772159 2.796739 18 H 6.316045 4.972146 4.971144 4.413496 3.747085 19 H 3.008398 2.412850 4.424953 4.010575 4.341940 20 H 4.015420 4.425484 2.412563 3.423658 3.504284 21 H 5.764039 4.232817 4.232023 3.021562 2.271316 22 O 4.488200 2.927525 4.458917 3.489219 3.340118 23 O 5.095121 4.459683 2.926501 2.929926 2.397834 11 12 13 14 15 11 H 0.000000 12 C 2.180080 0.000000 13 H 2.284553 1.110124 0.000000 14 H 2.903949 1.108603 1.769198 0.000000 15 C 4.357305 3.337895 4.357205 2.748385 0.000000 16 C 4.216473 2.772413 3.818389 2.796348 2.308914 17 C 3.817977 3.137531 4.216521 3.327158 2.308958 18 H 5.417545 4.413605 5.417416 3.746817 1.098192 19 H 5.032481 3.423340 4.342322 3.503406 3.230853 20 H 4.342422 4.010910 5.033019 4.341739 3.230752 21 H 3.887957 3.021667 3.887699 2.271260 1.097565 22 O 4.558423 2.929986 3.931442 2.397336 1.452391 23 O 3.931444 3.489374 4.558462 3.339903 1.452352 16 17 18 19 20 16 C 0.000000 17 C 1.400855 0.000000 18 H 3.034394 3.034507 0.000000 19 H 1.073405 2.263041 3.785874 0.000000 20 H 2.262892 1.073451 3.785686 2.833105 0.000000 21 H 2.998449 2.998447 1.861085 3.958383 3.958420 22 O 1.412332 2.293231 2.076557 2.060096 3.293144 23 O 2.293227 1.412430 2.076541 3.293323 2.060134 21 22 23 21 H 0.000000 22 O 2.082861 0.000000 23 O 2.082858 2.330063 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 -2.023199 0.703773 -0.702290 2 6 0 -2.023648 -0.702554 -0.702781 3 6 0 -1.094699 -1.354831 0.100601 4 6 0 -1.093602 1.354809 0.101473 5 1 0 -2.617712 1.249350 -1.428144 6 1 0 -2.618470 -1.247193 -1.429109 7 1 0 -0.935554 -2.428663 0.007224 8 1 0 -0.934054 2.428695 0.009146 9 6 0 -0.702992 0.769851 1.434767 10 1 0 0.288377 1.159437 1.741983 11 1 0 -1.421820 1.141415 2.194773 12 6 0 -0.703206 -0.771113 1.434128 13 1 0 -1.421627 -1.143138 2.194289 14 1 0 0.288265 -1.161211 1.740412 15 6 0 2.361363 -0.000343 0.359011 16 6 0 0.628225 -0.700051 -0.996616 17 6 0 0.628178 0.700804 -0.995888 18 1 0 3.403255 -0.000299 0.011899 19 1 0 0.367698 -1.415929 -1.752819 20 1 0 0.368258 1.417176 -1.751897 21 1 0 2.218604 -0.000836 1.447252 22 8 0 1.697154 -1.165086 -0.199236 23 8 0 1.697378 1.164977 -0.198196 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000269 1.0978331 1.0232084 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.823291952317 1.329938119892 -1.327135374092 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.823291952317 1.329938119892 -1.327135374092 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.823291952317 1.329938119892 -1.327135374092 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.823291952317 1.329938119892 -1.327135374092 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.824140395048 -1.327634763404 -1.328063229623 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -3.824140395048 -1.327634763404 -1.328063229623 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -3.824140395048 -1.327634763404 -1.328063229623 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.824140395048 -1.327634763404 -1.328063229623 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.068681173081 -2.560259626920 0.190108730467 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.068681173081 -2.560259626920 0.190108730467 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.068681173081 -2.560259626920 0.190108730467 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.068681173081 -2.560259626920 0.190108730467 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.066608228874 2.560217891827 0.191756571655 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -2.066608228874 2.560217891827 0.191756571655 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -2.066608228874 2.560217891827 0.191756571655 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.066608228874 2.560217891827 0.191756571655 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -4.946758721944 2.360929215565 -2.698800646551 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -4.946758721944 2.360929215565 -2.698800646551 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -4.948191055706 -2.356853333431 -2.700624232270 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -4.948191055706 -2.356853333431 -2.700624232270 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -1.767940673835 -4.589508014636 0.013651773356 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -1.767940673835 -4.589508014636 0.013651773356 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -1.765106237655 4.589568334793 0.017283826984 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -1.765106237655 4.589568334793 0.017283826984 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -1.328462285680 1.454807484891 2.711317086274 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -1.328462285680 1.454807484891 2.711317086274 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -1.328462285680 1.454807484891 2.711317086274 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -1.328462285680 1.454807484891 2.711317086274 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 0.544953608680 2.191018361328 3.291871189915 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 0.544953608680 2.191018361328 3.291871189915 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -2.686850354035 2.156961663086 4.147520285624 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -2.686850354035 2.156961663086 4.147520285624 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -1.328866638528 -1.457192455752 2.710109551276 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 -1.328866638528 -1.457192455752 2.710109551276 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 -1.328866638528 -1.457192455752 2.710109551276 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -1.328866638528 -1.457192455752 2.710109551276 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.686485564922 -2.160217842970 4.146605658176 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -2.686485564922 -2.160217842970 4.146605658176 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 0.544742032459 -2.194370809504 3.288902430160 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 0.544742032459 -2.194370809504 3.288902430160 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.462329462522 -0.000648147765 0.678432860466 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 4.462329462522 -0.000648147765 0.678432860466 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 4.462329462522 -0.000648147765 0.678432860466 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.462329462522 -0.000648147765 0.678432860466 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.187173314067 -1.322904695353 -1.883330907879 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.187173314067 -1.322904695353 -1.883330907879 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.187173314067 -1.322904695353 -1.883330907879 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.187173314067 -1.322904695353 -1.883330907879 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 1.187084452808 1.324327606529 -1.881955187255 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 1.187084452808 1.324327606529 -1.881955187255 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 1.187084452808 1.324327606529 -1.881955187255 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 1.187084452808 1.324327606529 -1.881955187255 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 6.431220002565 -0.000564966993 0.022486243028 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 6.431220002565 -0.000564966993 0.022486243028 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.694848656397 -2.675718068118 -3.312347478746 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.694848656397 -2.675718068118 -3.312347478746 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.695906813781 2.678074487609 -3.310605151251 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 0.695906813781 2.678074487609 -3.310605151251 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 4.192554049533 -0.001579787246 2.734910317044 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 4.192554049533 -0.001579787246 2.734910317044 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.207156394216 -2.201693453885 -0.376501084039 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 3.207156394216 -2.201693453885 -0.376501084039 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 3.207156394216 -2.201693453885 -0.376501084039 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.207156394216 -2.201693453885 -0.376501084039 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.207579619467 2.201487488492 -0.374535768861 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 3.207579619467 2.201487488492 -0.374535768861 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 3.207579619467 2.201487488492 -0.374535768861 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.207579619467 2.201487488492 -0.374535768861 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4946370277 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481856974 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-01 1.25D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-04 1.65D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.79D-07 6.72D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.15D-10 2.39D-06. 61 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.99D-13 6.34D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.71D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 393 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17045 -19.17041 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18817 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73231 -0.64132 -0.61237 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44316 -0.44293 -0.43499 -0.40648 -0.39956 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37218 -0.35579 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27944 -0.20260 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00073 0.01775 0.08053 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12099 0.12597 0.13278 0.14451 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16840 0.17584 0.19158 0.19228 Alpha virt. eigenvalues -- 0.20308 0.22876 0.23538 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30958 0.31385 0.32789 0.35849 0.43748 Alpha virt. eigenvalues -- 0.47155 0.47592 0.49324 0.51332 0.52268 Alpha virt. eigenvalues -- 0.54235 0.54442 0.55283 0.56182 0.57468 Alpha virt. eigenvalues -- 0.60550 0.61900 0.63677 0.64622 0.67782 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72264 0.74506 0.77135 Alpha virt. eigenvalues -- 0.77857 0.80106 0.80766 0.81615 0.83405 Alpha virt. eigenvalues -- 0.85086 0.85167 0.85699 0.88176 0.88271 Alpha virt. eigenvalues -- 0.88865 0.89392 0.89601 0.91400 0.92472 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00792 1.01483 1.02675 Alpha virt. eigenvalues -- 1.03801 1.09771 1.09869 1.12962 1.18743 Alpha virt. eigenvalues -- 1.18867 1.22328 1.23679 1.28180 1.29235 Alpha virt. eigenvalues -- 1.37842 1.37961 1.42830 1.44447 1.45104 Alpha virt. eigenvalues -- 1.48260 1.50280 1.51874 1.53107 1.62211 Alpha virt. eigenvalues -- 1.64707 1.66558 1.71386 1.73664 1.77198 Alpha virt. eigenvalues -- 1.77558 1.79563 1.85593 1.86280 1.89940 Alpha virt. eigenvalues -- 1.91560 1.93143 1.96923 1.98779 1.99395 Alpha virt. eigenvalues -- 2.00535 2.02755 2.03242 2.05749 2.10421 Alpha virt. eigenvalues -- 2.12863 2.15875 2.16382 2.21803 2.24012 Alpha virt. eigenvalues -- 2.25826 2.27019 2.30437 2.31427 2.32075 Alpha virt. eigenvalues -- 2.38544 2.40984 2.41151 2.44512 2.45768 Alpha virt. eigenvalues -- 2.48412 2.52545 2.54763 2.59563 2.62921 Alpha virt. eigenvalues -- 2.67332 2.69128 2.69856 2.70414 2.73702 Alpha virt. eigenvalues -- 2.75654 2.83401 2.84920 2.85995 2.94540 Alpha virt. eigenvalues -- 3.11854 3.14240 4.01456 4.14540 4.14963 Alpha virt. eigenvalues -- 4.25176 4.27632 4.37383 4.41239 4.46799 Alpha virt. eigenvalues -- 4.51208 4.67792 4.94101 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17045 -19.17041 -10.29325 -10.24124 -10.24071 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 2 2S -0.00004 0.00012 -0.00008 -0.00018 0.00011 3 2PX -0.00001 -0.00001 -0.00001 -0.00007 0.00004 4 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 5 2PZ -0.00001 -0.00003 0.00001 0.00001 0.00003 6 3S 0.00053 -0.00133 0.00029 0.00045 0.00134 7 3PX 0.00027 -0.00053 0.00030 0.00003 0.00070 8 3PY -0.00024 0.00003 -0.00026 0.00012 -0.00044 9 3PZ 0.00020 -0.00032 0.00022 -0.00008 0.00075 10 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 11 4YY 0.00000 0.00002 -0.00003 -0.00007 0.00007 12 4ZZ -0.00001 0.00004 -0.00003 -0.00011 0.00005 13 4XY 0.00000 -0.00001 -0.00001 0.00002 -0.00001 14 4XZ 0.00000 -0.00003 0.00002 -0.00002 0.00001 15 4YZ 0.00001 -0.00001 0.00000 0.00007 -0.00007 16 2 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00004 17 2S 0.00013 -0.00002 -0.00008 -0.00017 -0.00011 18 2PX -0.00001 -0.00001 -0.00001 -0.00006 -0.00004 19 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00001 20 2PZ -0.00003 -0.00001 0.00001 0.00001 -0.00003 21 3S -0.00138 0.00038 0.00029 0.00048 -0.00133 22 3PX -0.00056 0.00021 0.00030 0.00005 -0.00070 23 3PY -0.00006 0.00023 0.00026 -0.00011 -0.00044 24 3PZ -0.00034 0.00017 0.00022 -0.00006 -0.00075 25 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 26 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 27 4ZZ 0.00004 0.00000 -0.00003 -0.00011 -0.00005 28 4XY 0.00001 0.00000 0.00001 -0.00002 -0.00001 29 4XZ -0.00003 0.00000 0.00002 -0.00002 -0.00001 30 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 31 3 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00021 32 2S -0.00015 0.00003 0.00018 -0.00045 -0.00109 33 2PX 0.00005 0.00002 0.00003 -0.00004 0.00002 34 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 35 2PZ 0.00002 0.00001 0.00002 -0.00005 -0.00017 36 3S 0.00134 -0.00043 -0.00117 0.00182 0.00516 37 3PX -0.00023 -0.00011 -0.00025 0.00101 0.00111 38 3PY 0.00061 -0.00021 -0.00082 0.00042 0.00184 39 3PZ -0.00030 -0.00018 -0.00040 -0.00009 -0.00005 40 4XX 0.00004 0.00000 0.00005 -0.00003 -0.00008 41 4YY 0.00000 0.00000 0.00004 -0.00019 -0.00029 42 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00022 43 4XY -0.00002 -0.00001 -0.00003 0.00008 0.00014 44 4XZ 0.00002 -0.00001 -0.00004 -0.00010 -0.00015 45 4YZ -0.00001 -0.00001 -0.00002 -0.00003 -0.00007 46 4 C 1S 0.00001 -0.00002 0.00006 -0.00006 0.00021 47 2S 0.00004 -0.00015 0.00018 -0.00047 0.00108 48 2PX 0.00001 0.00005 0.00003 -0.00004 -0.00002 49 2PY 0.00001 0.00000 -0.00006 0.00008 -0.00013 50 2PZ 0.00001 0.00002 0.00002 -0.00006 0.00017 51 3S -0.00058 0.00128 -0.00118 0.00193 -0.00512 52 3PX -0.00008 -0.00025 -0.00025 0.00104 -0.00109 53 3PY 0.00028 -0.00059 0.00082 -0.00047 0.00183 54 3PZ -0.00015 -0.00032 -0.00040 -0.00009 0.00005 55 4XX -0.00001 0.00004 0.00005 -0.00003 0.00008 56 4YY 0.00000 0.00000 0.00004 -0.00019 0.00029 57 4ZZ 0.00001 0.00001 0.00006 -0.00013 0.00021 58 4XY 0.00000 0.00002 0.00003 -0.00008 0.00014 59 4XZ -0.00001 0.00001 -0.00004 -0.00010 0.00015 60 4YZ 0.00001 0.00002 0.00002 0.00004 -0.00007 61 5 H 1S 0.00002 0.00002 0.00003 0.00002 0.00003 62 2S 0.00010 -0.00008 0.00014 -0.00020 0.00037 63 6 H 1S 0.00002 0.00002 0.00003 0.00002 -0.00003 64 2S -0.00009 0.00009 0.00014 -0.00019 -0.00037 65 7 H 1S 0.00002 0.00000 -0.00001 -0.00008 -0.00010 66 2S 0.00012 -0.00004 -0.00027 -0.00006 0.00002 67 8 H 1S 0.00000 0.00002 -0.00001 -0.00009 0.00010 68 2S -0.00005 0.00012 -0.00027 -0.00006 -0.00003 69 9 C 1S -0.00002 0.00001 -0.00004 -0.00011 0.00015 70 2S -0.00009 0.00002 -0.00010 -0.00016 0.00035 71 2PX -0.00003 0.00004 -0.00009 -0.00013 0.00014 72 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 73 2PZ 0.00001 -0.00006 0.00002 0.00021 -0.00029 74 3S 0.00073 -0.00017 0.00078 -0.00016 -0.00023 75 3PX 0.00011 0.00005 0.00010 0.00063 -0.00158 76 3PY -0.00019 0.00034 -0.00001 -0.00021 0.00097 77 3PZ -0.00036 0.00048 -0.00057 -0.00027 0.00039 78 4XX -0.00003 0.00004 -0.00006 -0.00007 0.00011 79 4YY -0.00001 0.00001 -0.00005 -0.00011 0.00012 80 4ZZ -0.00002 0.00000 -0.00001 -0.00011 0.00017 81 4XY -0.00001 0.00000 0.00003 0.00001 0.00006 82 4XZ 0.00001 -0.00003 0.00003 -0.00001 0.00000 83 4YZ 0.00001 -0.00001 -0.00002 -0.00004 -0.00004 84 10 H 1S -0.00006 0.00010 -0.00008 -0.00003 0.00016 85 2S 0.00001 -0.00047 0.00006 -0.00040 0.00042 86 11 H 1S 0.00001 -0.00004 0.00002 0.00005 -0.00012 87 2S 0.00011 -0.00016 0.00018 0.00053 -0.00087 88 12 C 1S 0.00001 -0.00002 -0.00004 -0.00011 -0.00015 89 2S 0.00003 -0.00008 -0.00010 -0.00015 -0.00035 90 2PX 0.00004 -0.00003 -0.00009 -0.00013 -0.00014 91 2PY 0.00000 -0.00001 -0.00007 -0.00005 0.00002 92 2PZ -0.00006 0.00000 0.00002 0.00021 0.00029 93 3S -0.00025 0.00071 0.00077 -0.00016 0.00023 94 3PX 0.00003 0.00012 0.00010 0.00060 0.00160 95 3PY -0.00036 0.00016 0.00001 0.00019 0.00098 96 3PZ 0.00052 -0.00030 -0.00057 -0.00026 -0.00039 97 4XX 0.00004 -0.00003 -0.00006 -0.00007 -0.00012 98 4YY 0.00001 -0.00001 -0.00005 -0.00011 -0.00012 99 4ZZ 0.00000 -0.00002 -0.00001 -0.00011 -0.00017 100 4XY 0.00000 0.00001 -0.00003 -0.00001 0.00006 101 4XZ -0.00003 0.00001 0.00003 -0.00001 0.00000 102 4YZ 0.00001 -0.00001 0.00002 0.00004 -0.00004 103 13 H 1S -0.00004 0.00000 0.00002 0.00004 0.00012 104 2S -0.00017 0.00009 0.00017 0.00051 0.00088 105 14 H 1S 0.00010 -0.00005 -0.00008 -0.00003 -0.00016 106 2S -0.00047 -0.00004 0.00006 -0.00040 -0.00043 107 15 C 1S 0.00002 0.00002 0.99307 0.00001 0.00000 108 2S 0.00018 0.00020 0.04855 -0.00060 -0.00001 109 2PX -0.00011 -0.00013 -0.00076 -0.00006 0.00000 110 2PY -0.00029 0.00026 0.00000 0.00000 0.00013 111 2PZ -0.00011 -0.00013 -0.00052 -0.00005 0.00000 112 3S -0.00185 -0.00207 -0.01409 0.00255 0.00003 113 3PX 0.00033 0.00037 0.00091 -0.00117 -0.00001 114 3PY 0.00078 -0.00070 0.00000 0.00000 0.00010 115 3PZ 0.00031 0.00035 0.00027 -0.00089 -0.00001 116 4XX 0.00009 0.00010 -0.00870 0.00008 0.00000 117 4YY 0.00029 0.00032 -0.00878 -0.00001 0.00000 118 4ZZ 0.00008 0.00008 -0.00871 -0.00004 0.00000 119 4XY 0.00013 -0.00012 0.00000 0.00000 0.00000 120 4XZ 0.00008 0.00009 -0.00003 0.00022 0.00000 121 4YZ 0.00013 -0.00012 0.00000 0.00000 0.00002 122 16 C 1S 0.00001 0.00000 -0.00014 0.69469 0.70977 123 2S 0.00025 0.00009 -0.00042 0.03432 0.03628 124 2PX 0.00025 -0.00003 0.00001 0.00033 0.00027 125 2PY -0.00015 -0.00002 -0.00013 -0.00018 0.00016 126 2PZ 0.00019 -0.00001 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0.00014 0.00006 -0.00642 0.00600 147 4YY -0.00010 0.00009 -0.00004 -0.00644 0.00565 148 4ZZ -0.00003 0.00006 -0.00005 -0.00637 0.00589 149 4XY 0.00001 0.00009 -0.00004 0.00008 0.00006 150 4XZ -0.00003 0.00009 0.00016 0.00016 -0.00012 151 4YZ 0.00002 0.00008 0.00000 -0.00011 0.00002 152 18 H 1S 0.00012 0.00013 -0.00018 -0.00010 0.00000 153 2S 0.00007 0.00008 0.00246 0.00002 0.00000 154 19 H 1S 0.00012 0.00006 0.00006 -0.00022 -0.00016 155 2S 0.00007 0.00009 0.00033 0.00145 0.00019 156 20 H 1S 0.00004 0.00012 0.00006 -0.00022 0.00016 157 2S 0.00009 0.00008 0.00033 0.00146 -0.00016 158 21 H 1S 0.00008 0.00009 -0.00008 -0.00011 0.00000 159 2S 0.00015 0.00017 0.00274 0.00000 0.00000 160 22 O 1S 0.99120 0.05476 -0.00008 -0.00005 -0.00016 161 2S 0.02567 0.00149 -0.00007 -0.00002 -0.00050 162 2PX -0.00020 -0.00001 -0.00008 0.00008 0.00004 163 2PY 0.00086 0.00004 0.00000 0.00003 -0.00003 164 2PZ -0.00014 0.00001 -0.00006 0.00006 0.00002 165 3S 0.01305 0.00054 0.00167 0.00065 0.00466 166 3PX 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C 1S 1.99221 70 2S 0.68102 71 2PX 0.71910 72 2PY 0.68985 73 2PZ 0.69610 74 3S 0.58731 75 3PX 0.33865 76 3PY 0.26387 77 3PZ 0.28329 78 4XX 0.00486 79 4YY -0.00227 80 4ZZ -0.00064 81 4XY 0.00702 82 4XZ 0.00958 83 4YZ 0.00772 84 10 H 1S 0.52756 85 2S 0.32789 86 11 H 1S 0.52593 87 2S 0.33047 88 12 C 1S 1.99221 89 2S 0.68102 90 2PX 0.71910 91 2PY 0.68986 92 2PZ 0.69611 93 3S 0.58732 94 3PX 0.33866 95 3PY 0.26391 96 3PZ 0.28327 97 4XX 0.00486 98 4YY -0.00227 99 4ZZ -0.00063 100 4XY 0.00703 101 4XZ 0.00957 102 4YZ 0.00772 103 13 H 1S 0.52593 104 2S 0.33048 105 14 H 1S 0.52755 106 2S 0.32788 107 15 C 1S 1.99201 108 2S 0.71310 109 2PX 0.70867 110 2PY 0.51736 111 2PZ 0.73273 112 3S 0.47411 113 3PX 0.23612 114 3PY 0.10667 115 3PZ 0.25033 116 4XX 0.01193 117 4YY 0.00118 118 4ZZ 0.01379 119 4XY 0.01803 120 4XZ 0.00776 121 4YZ 0.01627 122 16 C 1S 1.99238 123 2S 0.70396 124 2PX 0.58746 125 2PY 0.75195 126 2PZ 0.65509 127 3S 0.50404 128 3PX 0.23755 129 3PY 0.17140 130 3PZ 0.27955 131 4XX -0.00693 132 4YY 0.00814 133 4ZZ -0.00342 134 4XY 0.01082 135 4XZ 0.01094 136 4YZ 0.01430 137 17 C 1S 1.99238 138 2S 0.70394 139 2PX 0.58743 140 2PY 0.75202 141 2PZ 0.65503 142 3S 0.50413 143 3PX 0.23749 144 3PY 0.17149 145 3PZ 0.27953 146 4XX -0.00692 147 4YY 0.00816 148 4ZZ -0.00343 149 4XY 0.01082 150 4XZ 0.01094 151 4YZ 0.01430 152 18 H 1S 0.53862 153 2S 0.30640 154 19 H 1S 0.53223 155 2S 0.29826 156 20 H 1S 0.53223 157 2S 0.29827 158 21 H 1S 0.53904 159 2S 0.31146 160 22 O 1S 1.99238 161 2S 0.89918 162 2PX 0.93242 163 2PY 0.94938 164 2PZ 1.01542 165 3S 1.02322 166 3PX 0.52032 167 3PY 0.56561 168 3PZ 0.58450 169 4XX 0.00086 170 4YY -0.00163 171 4ZZ -0.00653 172 4XY 0.00754 173 4XZ 0.00382 174 4YZ 0.00629 175 23 O 1S 1.99238 176 2S 0.89917 177 2PX 0.93240 178 2PY 0.94927 179 2PZ 1.01555 180 3S 1.02325 181 3PX 0.52032 182 3PY 0.56553 183 3PZ 0.58463 184 4XX 0.00086 185 4YY -0.00162 186 4ZZ -0.00654 187 4XY 0.00754 188 4XZ 0.00382 189 4YZ 0.00628 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926908 0.551167 -0.044504 0.511277 0.368708 -0.050682 2 C 0.551167 4.926490 0.511469 -0.044470 -0.050666 0.368702 3 C -0.044504 0.511469 5.029663 -0.023856 0.006254 -0.053715 4 C 0.511277 -0.044470 -0.023856 5.029798 -0.053715 0.006255 5 H 0.368708 -0.050666 0.006254 -0.053715 0.622235 -0.007451 6 H -0.050682 0.368702 -0.053715 0.006255 -0.007451 0.622253 7 H 0.007152 -0.041434 0.363144 0.000206 -0.000136 -0.007466 8 H -0.041426 0.007152 0.000207 0.363139 -0.007465 -0.000136 9 C -0.021549 -0.030720 -0.035376 0.375276 0.005455 -0.000188 10 H 0.003920 0.000942 0.001755 -0.034007 -0.000192 0.000016 11 H -0.006116 0.002116 0.002045 -0.038343 -0.000043 0.000006 12 C -0.030724 -0.021567 0.375317 -0.035359 -0.000187 0.005457 13 H 0.002111 -0.006107 -0.038350 0.002052 0.000006 -0.000043 14 H 0.000944 0.003916 -0.034009 0.001750 0.000016 -0.000192 15 C -0.000148 -0.000148 0.000316 0.000315 0.000000 0.000000 16 C -0.033023 -0.034387 0.159055 -0.011958 -0.000002 0.001183 17 C -0.034531 -0.032984 -0.011944 0.159211 0.001182 -0.000001 18 H 0.000013 0.000013 -0.000132 -0.000132 0.000000 0.000000 19 H 0.002524 -0.006342 -0.031295 0.001795 0.000003 0.000552 20 H -0.006349 0.002517 0.001796 -0.031364 0.000554 0.000003 21 H -0.000070 -0.000069 0.000907 0.000909 0.000000 0.000000 22 O 0.000994 0.001069 -0.021063 -0.000633 0.000002 -0.000032 23 O 0.001075 0.000992 -0.000630 -0.021093 -0.000032 0.000002 7 8 9 10 11 12 1 C 0.007152 -0.041426 -0.021549 0.003920 -0.006116 -0.030724 2 C -0.041434 0.007152 -0.030720 0.000942 0.002116 -0.021567 3 C 0.363144 0.000207 -0.035376 0.001755 0.002045 0.375317 4 C 0.000206 0.363139 0.375276 -0.034007 -0.038343 -0.035359 5 H -0.000136 -0.007465 0.005455 -0.000192 -0.000043 -0.000187 6 H -0.007466 -0.000136 -0.000188 0.000016 0.000006 0.005457 7 H 0.610285 -0.000004 0.005445 -0.000175 -0.000125 -0.050006 8 H -0.000004 0.610284 -0.049996 -0.000703 -0.000811 0.005444 9 C 0.005445 -0.049996 5.061515 0.352031 0.372517 0.339179 10 H -0.000175 -0.000703 0.352031 0.608695 -0.040767 -0.030484 11 H -0.000125 -0.000811 0.372517 -0.040767 0.604315 -0.032916 12 C -0.050006 0.005444 0.339179 -0.030484 -0.032916 5.061499 13 H -0.000811 -0.000125 -0.032924 0.004661 -0.013178 0.372528 14 H -0.000701 -0.000175 -0.030479 -0.014025 0.004664 0.352011 15 C -0.000093 -0.000094 -0.000417 -0.000779 -0.000022 -0.000421 16 C -0.014262 0.001873 -0.018649 0.001400 0.000377 -0.009628 17 C 0.001866 -0.014293 -0.009679 -0.012442 0.002676 -0.018623 18 H 0.000001 0.000001 0.000098 0.000316 -0.000002 0.000098 19 H -0.001366 -0.000049 0.000292 -0.000069 0.000006 0.001364 20 H -0.000049 -0.001375 0.001372 0.000686 -0.000098 0.000291 21 H 0.000011 0.000011 0.000553 -0.001631 0.000046 0.000558 22 O 0.001398 -0.000023 0.001090 -0.000047 -0.000035 -0.007182 23 O -0.000023 0.001401 -0.007167 0.016349 0.000097 0.001085 13 14 15 16 17 18 1 C 0.002111 0.000944 -0.000148 -0.033023 -0.034531 0.000013 2 C -0.006107 0.003916 -0.000148 -0.034387 -0.032984 0.000013 3 C -0.038350 -0.034009 0.000316 0.159055 -0.011944 -0.000132 4 C 0.002052 0.001750 0.000315 -0.011958 0.159211 -0.000132 5 H 0.000006 0.000016 0.000000 -0.000002 0.001182 0.000000 6 H -0.000043 -0.000192 0.000000 0.001183 -0.000001 0.000000 7 H -0.000811 -0.000701 -0.000093 -0.014262 0.001866 0.000001 8 H -0.000125 -0.000175 -0.000094 0.001873 -0.014293 0.000001 9 C -0.032924 -0.030479 -0.000417 -0.018649 -0.009679 0.000098 10 H 0.004661 -0.014025 -0.000779 0.001400 -0.012442 0.000316 11 H -0.013178 0.004664 -0.000022 0.000377 0.002676 -0.000002 12 C 0.372528 0.352011 -0.000421 -0.009628 -0.018623 0.000098 13 H 0.604332 -0.040781 -0.000022 0.002673 0.000377 -0.000002 14 H -0.040781 0.608720 -0.000781 -0.012472 0.001400 0.000316 15 C -0.000022 -0.000781 4.680548 -0.052123 -0.052128 0.364824 16 C 0.002673 -0.012472 -0.052123 4.956458 0.452972 0.003052 17 C 0.000377 0.001400 -0.052128 0.452972 4.956569 0.003055 18 H -0.000002 0.000316 0.364824 0.003052 0.003055 0.610385 19 H -0.000098 0.000687 0.005572 0.382444 -0.039913 0.000111 20 H 0.000006 -0.000069 0.005570 -0.039911 0.382445 0.000111 21 H 0.000046 -0.001636 0.357234 0.005200 0.005195 -0.062045 22 O 0.000097 0.016374 0.246417 0.209189 -0.032250 -0.037525 23 O -0.000035 -0.000046 0.246449 -0.032236 0.209125 -0.037530 19 20 21 22 23 1 C 0.002524 -0.006349 -0.000070 0.000994 0.001075 2 C -0.006342 0.002517 -0.000069 0.001069 0.000992 3 C -0.031295 0.001796 0.000907 -0.021063 -0.000630 4 C 0.001795 -0.031364 0.000909 -0.000633 -0.021093 5 H 0.000003 0.000554 0.000000 0.000002 -0.000032 6 H 0.000552 0.000003 0.000000 -0.000032 0.000002 7 H -0.001366 -0.000049 0.000011 0.001398 -0.000023 8 H -0.000049 -0.001375 0.000011 -0.000023 0.001401 9 C 0.000292 0.001372 0.000553 0.001090 -0.007167 10 H -0.000069 0.000686 -0.001631 -0.000047 0.016349 11 H 0.000006 -0.000098 0.000046 -0.000035 0.000097 12 C 0.001364 0.000291 0.000558 -0.007182 0.001085 13 H -0.000098 0.000006 0.000046 0.000097 -0.000035 14 H 0.000687 -0.000069 -0.001636 0.016374 -0.000046 15 C 0.005572 0.005570 0.357234 0.246417 0.246449 16 C 0.382444 -0.039911 0.005200 0.209189 -0.032236 17 C -0.039913 0.382445 0.005195 -0.032250 0.209125 18 H 0.000111 0.000111 -0.062045 -0.037525 -0.037530 19 H 0.551212 -0.001043 -0.000368 -0.037952 0.002415 20 H -0.001043 0.551313 -0.000368 0.002415 -0.037955 21 H -0.000368 -0.000368 0.641474 -0.047727 -0.047732 22 O -0.037952 0.002415 -0.047727 8.238436 -0.040234 23 O 0.002415 -0.037955 -0.047732 -0.040234 8.238562 Mulliken charges: 1 1 C -0.107669 2 C -0.107651 3 C -0.157056 4 C -0.157052 5 H 0.115475 6 H 0.115479 7 H 0.127144 8 H 0.127163 9 C -0.277679 10 H 0.144549 11 H 0.143591 12 C -0.277735 13 H 0.143585 14 H 0.144567 15 C 0.199927 16 C 0.082777 17 C 0.082715 18 H 0.154976 19 H 0.169517 20 H 0.169497 21 H 0.149501 22 O -0.492781 23 O -0.492840 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007805 2 C 0.007828 3 C -0.029912 4 C -0.029889 9 C 0.010461 12 C 0.010417 15 C 0.504405 16 C 0.252294 17 C 0.252213 22 O -0.492781 23 O -0.492840 APT charges: 1 1 C -0.484398 2 C -0.484252 3 C -0.592928 4 C -0.592989 5 H 0.584556 6 H 0.584571 7 H 0.460236 8 H 0.460232 9 C -0.861210 10 H 0.334966 11 H 0.546134 12 C -0.861199 13 H 0.546172 14 H 0.334864 15 C -0.539876 16 C -0.365177 17 C -0.365255 18 H 0.630562 19 H 0.517964 20 H 0.518002 21 H 0.319993 22 O -0.345420 23 O -0.345547 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100157 2 C 0.100319 3 C -0.132692 4 C -0.132758 9 C 0.019890 12 C 0.019837 15 C 0.410680 16 C 0.152787 17 C 0.152747 22 O -0.345420 23 O -0.345547 Electronic spatial extent (au): = 1390.8284 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3104 Y= -0.0002 Z= -0.2099 Tot= 0.3747 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8579 YY= -66.1587 ZZ= -61.7280 XY= -0.0010 XZ= 2.6007 YZ= -0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2763 YY= -1.5771 ZZ= 2.8535 XY= -0.0010 XZ= 2.6007 YZ= -0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8795 YYY= 0.0060 ZZZ= -2.9500 XYY= -5.2695 XXY= -0.0075 XXZ= 1.4955 XZZ= 3.9429 YZZ= -0.0032 YYZ= -5.0901 XYZ= -0.0050 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5763 YYYY= -454.7197 ZZZZ= -407.1499 XXXY= -0.0142 XXXZ= 19.5273 YYYX= 0.0020 YYYZ= -0.0010 ZZZX= -0.3714 ZZZY= 0.0119 XXYY= -253.5444 XXZZ= -216.4276 YYZZ= -137.9515 XXYZ= -0.0090 YYXZ= 3.5029 ZZXY= 0.0034 N-N= 6.604946370277D+02 E-N=-2.486043327265D+03 KE= 4.958095110855D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170448 29.026888 2 O -19.170415 29.026910 3 O -10.293254 15.889667 4 O -10.241239 15.882511 5 O -10.240711 15.893945 6 O -10.188203 15.890782 7 O -10.188171 15.885704 8 O -10.180505 15.882655 9 O -10.180309 15.889292 10 O -10.166791 15.876192 11 O -10.166279 15.886103 12 O -1.088070 2.283554 13 O -0.999382 2.767630 14 O -0.835082 1.394713 15 O -0.760558 1.677531 16 O -0.734135 1.497486 17 O -0.732312 1.513683 18 O -0.641315 1.900752 19 O -0.612375 1.610818 20 O -0.599428 1.542435 21 O -0.587121 1.401537 22 O -0.527542 1.247148 23 O -0.511449 1.103907 24 O -0.493561 1.049538 25 O -0.470948 1.359536 26 O -0.443155 1.028042 27 O -0.442930 1.608364 28 O -0.434991 1.690018 29 O -0.406475 1.392591 30 O -0.399564 1.219068 31 O -0.388386 1.811855 32 O -0.385876 1.223305 33 O -0.372180 1.422743 34 O -0.355787 1.384995 35 O -0.347157 2.474037 36 O -0.324461 1.482224 37 O -0.317519 1.405690 38 O -0.313648 1.774048 39 O -0.279436 1.502764 40 O -0.202595 1.352092 41 O -0.183877 1.751998 42 V 0.000728 1.510753 43 V 0.017752 1.637703 44 V 0.080535 0.954760 45 V 0.107047 1.041164 46 V 0.113922 1.991244 47 V 0.120991 0.961850 48 V 0.125975 1.514203 49 V 0.132782 1.334246 50 V 0.144512 1.273967 51 V 0.146388 1.254317 52 V 0.164470 1.925119 53 V 0.168396 1.646560 54 V 0.175844 1.299126 55 V 0.191582 1.262916 56 V 0.192285 1.997634 57 V 0.203077 1.233108 58 V 0.228761 1.228929 59 V 0.235376 1.167282 60 V 0.242939 1.427116 61 V 0.252971 1.464700 62 V 0.309579 1.689261 63 V 0.313855 1.508032 64 V 0.327894 1.919248 65 V 0.358491 2.545256 66 V 0.437479 1.981480 67 V 0.471552 1.808754 68 V 0.475922 1.813624 69 V 0.493245 1.677279 70 V 0.513323 2.067402 71 V 0.522678 1.954658 72 V 0.542355 2.476055 73 V 0.544419 1.920923 74 V 0.552829 1.951823 75 V 0.561823 2.276960 76 V 0.574676 2.142288 77 V 0.605497 2.269731 78 V 0.618999 1.980570 79 V 0.636772 1.989852 80 V 0.646222 2.490616 81 V 0.677819 2.473517 82 V 0.688273 2.500658 83 V 0.708617 2.479217 84 V 0.722636 2.480975 85 V 0.745060 2.569238 86 V 0.771354 2.526360 87 V 0.778571 2.228693 88 V 0.801059 2.668558 89 V 0.807660 2.458894 90 V 0.816147 2.575423 91 V 0.834050 2.514403 92 V 0.850855 2.703332 93 V 0.851673 2.261491 94 V 0.856992 2.778675 95 V 0.881764 2.806030 96 V 0.882711 2.626994 97 V 0.888650 2.727721 98 V 0.893916 2.460808 99 V 0.896011 2.577722 100 V 0.913996 2.683357 101 V 0.924718 2.583991 102 V 0.941921 2.582416 103 V 0.952610 2.695599 104 V 1.007923 2.239712 105 V 1.014833 2.432041 106 V 1.026746 2.835782 107 V 1.038013 2.336717 108 V 1.097706 3.175788 109 V 1.098686 2.941739 110 V 1.129619 2.461346 111 V 1.187432 2.702777 112 V 1.188675 3.035968 113 V 1.223282 2.411654 114 V 1.236787 2.496390 115 V 1.281799 2.619761 116 V 1.292350 2.575605 117 V 1.378417 2.658519 118 V 1.379611 2.833332 119 V 1.428296 2.612381 120 V 1.444474 2.590153 121 V 1.451037 2.632998 122 V 1.482605 2.611947 123 V 1.502804 2.854260 124 V 1.518739 2.815152 125 V 1.531072 2.760515 126 V 1.622107 2.793464 127 V 1.647073 2.764999 128 V 1.665581 2.877718 129 V 1.713864 2.911160 130 V 1.736637 2.905656 131 V 1.771984 2.929512 132 V 1.775580 3.074912 133 V 1.795628 3.099246 134 V 1.855934 3.224017 135 V 1.862800 3.107685 136 V 1.899402 3.317398 137 V 1.915603 3.229681 138 V 1.931430 3.860248 139 V 1.969226 3.391399 140 V 1.987792 3.402599 141 V 1.993951 3.617338 142 V 2.005354 3.415503 143 V 2.027554 3.666115 144 V 2.032422 3.533218 145 V 2.057491 3.452230 146 V 2.104213 3.471006 147 V 2.128632 3.540840 148 V 2.158748 3.709491 149 V 2.163822 3.696040 150 V 2.218026 3.479206 151 V 2.240120 3.497948 152 V 2.258263 3.596294 153 V 2.270192 3.522967 154 V 2.304375 3.965325 155 V 2.314271 3.629655 156 V 2.320754 3.612397 157 V 2.385441 3.744587 158 V 2.409843 3.825994 159 V 2.411505 3.714487 160 V 2.445119 3.898515 161 V 2.457684 3.856355 162 V 2.484118 3.901086 163 V 2.525451 3.951499 164 V 2.547625 4.030005 165 V 2.595632 4.300156 166 V 2.629214 4.423043 167 V 2.673319 4.227670 168 V 2.691279 4.250900 169 V 2.698565 4.367724 170 V 2.704139 4.335421 171 V 2.737016 4.261365 172 V 2.756540 4.301619 173 V 2.834015 4.415782 174 V 2.849200 4.641338 175 V 2.859949 4.635439 176 V 2.945402 4.770602 177 V 3.118540 4.888279 178 V 3.142401 4.867348 179 V 4.014559 10.856344 180 V 4.145400 10.684735 181 V 4.149630 10.153433 182 V 4.251758 10.325630 183 V 4.276318 10.302822 184 V 4.373830 10.564926 185 V 4.412387 10.414739 186 V 4.467994 10.422223 187 V 4.512079 10.458707 188 V 4.677921 10.784283 189 V 4.941015 11.865120 Total kinetic energy from orbitals= 4.958095110855D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.519 -0.017 175.145 1.191 0.003 128.426 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 -0.018777035 -0.018666620 0.000434206 2 6 -0.018764798 0.018695230 0.000421235 3 6 0.019817899 0.001087340 -0.007019702 4 6 0.019794493 -0.001098947 -0.007035282 5 1 0.000352068 0.000822650 -0.002246565 6 1 0.000354507 -0.000820923 -0.002239038 7 1 -0.004467459 -0.000262945 0.000203396 8 1 -0.004466708 0.000250596 0.000202284 9 6 0.000889357 0.008977802 0.012541813 10 1 -0.008482333 -0.000238044 -0.003088391 11 1 0.004648177 -0.001709183 -0.004548877 12 6 0.000905180 -0.008987306 0.012534049 13 1 0.004642592 0.001714509 -0.004543766 14 1 -0.008489834 0.000240031 -0.003085272 15 6 -0.021048917 0.000012641 -0.021550328 16 6 0.001343925 -0.021237389 0.022369489 17 6 0.001343796 0.021235662 0.022365841 18 1 0.000676229 -0.000004959 0.008315235 19 1 0.003593062 0.005362683 -0.009568605 20 1 0.003597986 -0.005364609 -0.009552156 21 1 0.007451768 -0.000001037 -0.001847206 22 8 0.007548330 0.017447647 -0.001521184 23 8 0.007537712 -0.017454828 -0.001541177 ------------------------------------------------------------------- Cartesian Forces: Max 0.022369489 RMS 0.010077578 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015333861 RMS 0.003645406 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 --- -0.04347 0.00052 0.00057 0.00209 0.00370 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03321 0.03726 Eigenvalues --- 0.04193 0.04291 0.04731 0.05019 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06466 Eigenvalues --- 0.08244 0.08439 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12189 0.12733 0.15493 0.16233 Eigenvalues --- 0.16925 0.18887 0.23094 0.23915 0.25539 Eigenvalues --- 0.26083 0.27579 0.28274 0.29851 0.30386 Eigenvalues --- 0.31019 0.32082 0.33256 0.33973 0.35163 Eigenvalues --- 0.35183 0.36042 0.36146 0.38802 0.38926 Eigenvalues --- 0.40718 0.40996 0.43346 Eigenvectors required to have negative eigenvalues: R11 R8 D91 D89 D98 1 -0.55226 -0.55185 -0.18644 0.18643 0.13887 D95 R23 D85 D87 D9 1 -0.13878 0.13840 -0.11768 0.11764 -0.11477 RFO step: Lambda0=4.431840706D-03 Lambda=-1.42269142D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03191511 RMS(Int)= 0.00050423 Iteration 2 RMS(Cart)= 0.00052613 RMS(Int)= 0.00021436 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65757 -0.01365 0.00000 -0.00167 -0.00219 2.65539 R2 2.62803 0.01532 0.00000 -0.00360 -0.00385 2.62418 R3 2.05100 0.00172 0.00000 0.00360 0.00360 2.05459 R4 2.62790 0.01533 0.00000 -0.00355 -0.00379 2.62410 R5 2.05103 0.00172 0.00000 0.00358 0.00358 2.05461 R6 2.05899 -0.00041 0.00000 -0.00084 -0.00084 2.05814 R7 2.84859 0.00304 0.00000 0.00835 0.00848 2.85707 R8 4.05349 0.00079 0.00000 0.17498 0.17515 4.22864 R9 2.05903 -0.00042 0.00000 -0.00087 -0.00087 2.05816 R10 2.84868 0.00304 0.00000 0.00833 0.00845 2.85713 R11 4.05145 0.00080 0.00000 0.17523 0.17540 4.22685 R12 2.09493 -0.00748 0.00000 -0.01617 -0.01602 2.07891 R13 2.09784 -0.00670 0.00000 -0.01457 -0.01457 2.08327 R14 2.91200 0.00338 0.00000 0.02076 0.02069 2.93269 R15 4.29217 0.00203 0.00000 0.05763 0.05770 4.34986 R16 2.09783 -0.00669 0.00000 -0.01456 -0.01456 2.08327 R17 2.09496 -0.00749 0.00000 -0.01619 -0.01604 2.07892 R18 4.29206 0.00202 0.00000 0.05764 0.05770 4.34976 R19 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07567 R20 2.07410 -0.00233 0.00000 -0.00114 -0.00142 2.07268 R21 2.74462 -0.01322 0.00000 -0.03748 -0.03753 2.70709 R22 2.74455 -0.01321 0.00000 -0.03747 -0.03752 2.70703 R23 2.64723 0.00406 0.00000 -0.01756 -0.01702 2.63022 R24 2.02844 0.00229 0.00000 0.00380 0.00380 2.03224 R25 2.66892 -0.00856 0.00000 -0.02608 -0.02628 2.64264 R26 2.02853 0.00228 0.00000 0.00376 0.00376 2.03229 R27 2.66911 -0.00857 0.00000 -0.02614 -0.02633 2.64277 A1 2.05845 -0.00022 0.00000 0.00588 0.00565 2.06410 A2 2.09702 -0.00005 0.00000 -0.00222 -0.00238 2.09464 A3 2.11455 -0.00009 0.00000 -0.00847 -0.00856 2.10600 A4 2.05855 -0.00022 0.00000 0.00588 0.00565 2.06419 A5 2.09696 -0.00005 0.00000 -0.00220 -0.00235 2.09460 A6 2.11453 -0.00009 0.00000 -0.00849 -0.00857 2.10595 A7 2.10638 -0.00134 0.00000 -0.01238 -0.01280 2.09358 A8 2.09778 -0.00051 0.00000 0.00061 0.00111 2.09889 A9 1.66882 0.00669 0.00000 0.03132 0.03109 1.69991 A10 2.00371 0.00024 0.00000 0.01005 0.01000 2.01371 A11 1.71094 0.00004 0.00000 0.00504 0.00554 1.71649 A12 1.69683 -0.00309 0.00000 -0.03394 -0.03401 1.66283 A13 2.10632 -0.00134 0.00000 -0.01236 -0.01278 2.09354 A14 2.09755 -0.00051 0.00000 0.00064 0.00114 2.09869 A15 1.66915 0.00669 0.00000 0.03130 0.03107 1.70021 A16 2.00364 0.00024 0.00000 0.01006 0.01001 2.01365 A17 1.71094 0.00004 0.00000 0.00497 0.00548 1.71642 A18 1.69737 -0.00309 0.00000 -0.03400 -0.03407 1.66331 A19 1.91820 -0.00015 0.00000 0.00340 0.00379 1.92199 A20 1.88373 0.00037 0.00000 -0.00511 -0.00515 1.87858 A21 1.96887 -0.00115 0.00000 -0.00093 -0.00130 1.96757 A22 1.84596 -0.00035 0.00000 -0.00170 -0.00182 1.84414 A23 1.93014 0.00093 0.00000 0.00723 0.00704 1.93719 A24 1.91229 0.00040 0.00000 -0.00331 -0.00302 1.90927 A25 2.14657 -0.00066 0.00000 0.00472 0.00486 2.15143 A26 1.96886 -0.00116 0.00000 -0.00095 -0.00131 1.96755 A27 1.88380 0.00038 0.00000 -0.00509 -0.00512 1.87868 A28 1.91816 -0.00015 0.00000 0.00339 0.00377 1.92194 A29 1.91232 0.00039 0.00000 -0.00332 -0.00304 1.90928 A30 1.93012 0.00093 0.00000 0.00726 0.00708 1.93720 A31 1.84593 -0.00035 0.00000 -0.00170 -0.00182 1.84410 A32 2.14679 -0.00067 0.00000 0.00469 0.00483 2.15161 A33 2.02283 -0.00536 0.00000 -0.05674 -0.05654 1.96628 A34 1.88854 0.00114 0.00000 0.01768 0.01732 1.90585 A35 1.88856 0.00115 0.00000 0.01768 0.01732 1.90588 A36 1.89785 -0.00031 0.00000 0.00782 0.00758 1.90544 A37 1.89789 -0.00031 0.00000 0.00781 0.00758 1.90547 A38 1.86180 0.00452 0.00000 0.01073 0.01080 1.87260 A39 1.88070 -0.00063 0.00000 -0.00866 -0.00861 1.87209 A40 1.53261 0.00303 0.00000 0.00503 0.00436 1.53698 A41 1.79119 0.00538 0.00000 0.01994 0.01979 1.81098 A42 2.30135 -0.00511 0.00000 -0.03764 -0.03743 2.26391 A43 1.90604 -0.00242 0.00000 -0.00155 -0.00170 1.90434 A44 1.94104 0.00391 0.00000 0.03388 0.03378 1.97483 A45 1.88109 -0.00063 0.00000 -0.00871 -0.00865 1.87244 A46 1.53324 0.00303 0.00000 0.00493 0.00426 1.53750 A47 1.79119 0.00538 0.00000 0.01994 0.01978 1.81097 A48 2.30097 -0.00510 0.00000 -0.03755 -0.03734 2.26363 A49 1.90594 -0.00243 0.00000 -0.00155 -0.00170 1.90424 A50 1.94092 0.00390 0.00000 0.03387 0.03377 1.97470 A51 1.07238 -0.00008 0.00000 -0.00572 -0.00590 1.06648 A52 1.81210 -0.00011 0.00000 -0.00100 -0.00101 1.81108 A53 1.81188 -0.00010 0.00000 -0.00100 -0.00101 1.81086 A54 1.87452 0.00011 0.00000 -0.00453 -0.00452 1.87000 A55 1.87452 0.00012 0.00000 -0.00451 -0.00451 1.87001 D1 0.00017 0.00000 0.00000 -0.00002 -0.00002 0.00015 D2 -2.96987 0.00234 0.00000 0.03186 0.03213 -2.93774 D3 2.97013 -0.00234 0.00000 -0.03194 -0.03221 2.93792 D4 0.00010 0.00000 0.00000 -0.00005 -0.00005 0.00004 D5 2.95455 0.00061 0.00000 0.01152 0.01123 2.96578 D6 -0.61624 -0.00369 0.00000 0.00947 0.00929 -0.60695 D7 1.16013 -0.00334 0.00000 -0.01121 -0.01151 1.14862 D8 -0.01361 0.00297 0.00000 0.04311 0.04298 0.02938 D9 2.69880 -0.00133 0.00000 0.04106 0.04104 2.73983 D10 -1.80802 -0.00098 0.00000 0.02038 0.02024 -1.78778 D11 -2.95408 -0.00061 0.00000 -0.01165 -0.01136 -2.96544 D12 0.61573 0.00369 0.00000 -0.00942 -0.00924 0.60649 D13 -1.15985 0.00333 0.00000 0.01117 0.01148 -1.14837 D14 0.01414 -0.00297 0.00000 -0.04321 -0.04308 -0.02893 D15 -2.69923 0.00134 0.00000 -0.04097 -0.04096 -2.74019 D16 1.80837 0.00098 0.00000 -0.02038 -0.02024 1.78813 D17 -0.58633 -0.00322 0.00000 0.01118 0.01099 -0.57533 D18 1.52897 -0.00320 0.00000 0.00290 0.00287 1.53183 D19 -2.74903 -0.00349 0.00000 -0.00013 -0.00014 -2.74917 D20 2.95959 0.00120 0.00000 0.01840 0.01825 2.97784 D21 -1.20831 0.00122 0.00000 0.01013 0.01013 -1.19818 D22 0.79688 0.00093 0.00000 0.00709 0.00712 0.80400 D23 1.17346 0.00265 0.00000 0.02741 0.02698 1.20043 D24 -2.99444 0.00267 0.00000 0.01913 0.01885 -2.97559 D25 -0.98925 0.00238 0.00000 0.01610 0.01584 -0.97341 D26 1.01680 -0.00249 0.00000 -0.01743 -0.01718 0.99963 D27 -1.31401 0.00195 0.00000 0.02336 0.02342 -1.29059 D28 3.02740 -0.00299 0.00000 -0.01345 -0.01351 3.01389 D29 -3.13492 -0.00234 0.00000 -0.02200 -0.02168 3.12658 D30 0.81745 0.00211 0.00000 0.01879 0.01892 0.83637 D31 -1.12432 -0.00283 0.00000 -0.01802 -0.01802 -1.14234 D32 -1.10302 -0.00276 0.00000 -0.01804 -0.01765 -1.12066 D33 2.84935 0.00168 0.00000 0.02275 0.02295 2.87230 D34 0.90758 -0.00326 0.00000 -0.01407 -0.01398 0.89360 D35 2.75003 0.00349 0.00000 0.00005 0.00006 2.75009 D36 -1.52795 0.00320 0.00000 -0.00298 -0.00295 -1.53090 D37 0.58726 0.00323 0.00000 -0.01124 -0.01105 0.57621 D38 -0.79680 -0.00093 0.00000 -0.00702 -0.00704 -0.80384 D39 1.20841 -0.00122 0.00000 -0.01005 -0.01005 1.19836 D40 -2.95956 -0.00120 0.00000 -0.01830 -0.01816 -2.97772 D41 0.98958 -0.00238 0.00000 -0.01612 -0.01586 0.97372 D42 2.99479 -0.00267 0.00000 -0.01915 -0.01888 2.97592 D43 -1.17318 -0.00265 0.00000 -0.02741 -0.02698 -1.20017 D44 -1.01698 0.00248 0.00000 0.01742 0.01717 -0.99981 D45 1.31377 -0.00195 0.00000 -0.02334 -0.02340 1.29037 D46 -3.02762 0.00299 0.00000 0.01346 0.01351 -3.01411 D47 3.13472 0.00233 0.00000 0.02199 0.02168 -3.12679 D48 -0.81771 -0.00211 0.00000 -0.01877 -0.01889 -0.83660 D49 1.12408 0.00284 0.00000 0.01802 0.01802 1.14210 D50 1.10278 0.00276 0.00000 0.01805 0.01766 1.12044 D51 -2.84965 -0.00168 0.00000 -0.02270 -0.02291 -2.87256 D52 -0.90786 0.00326 0.00000 0.01409 0.01400 -0.89386 D53 -1.72135 0.00040 0.00000 -0.02541 -0.02543 -1.74678 D54 2.53272 0.00023 0.00000 -0.02018 -0.02027 2.51245 D55 0.46379 -0.00052 0.00000 -0.01906 -0.01931 0.44448 D56 -0.00055 0.00000 0.00000 0.00004 0.00004 -0.00051 D57 -2.09956 0.00001 0.00000 0.00942 0.00947 -2.09008 D58 2.15555 -0.00034 0.00000 0.00924 0.00940 2.16494 D59 -2.15672 0.00034 0.00000 -0.00917 -0.00933 -2.16604 D60 2.02746 0.00035 0.00000 0.00021 0.00011 2.02757 D61 -0.00062 0.00000 0.00000 0.00003 0.00003 -0.00059 D62 2.09835 -0.00001 0.00000 -0.00935 -0.00940 2.08895 D63 -0.00066 0.00000 0.00000 0.00004 0.00004 -0.00062 D64 -2.02874 -0.00035 0.00000 -0.00014 -0.00004 -2.02878 D65 -0.50848 0.00079 0.00000 0.02369 0.02383 -0.48465 D66 1.20884 0.00071 0.00000 0.02210 0.02219 1.23103 D67 1.72224 -0.00041 0.00000 0.02536 0.02538 1.74762 D68 -0.46285 0.00052 0.00000 0.01901 0.01927 -0.44358 D69 -2.53179 -0.00023 0.00000 0.02014 0.02024 -2.51155 D70 0.50808 -0.00079 0.00000 -0.02369 -0.02382 0.48426 D71 -1.20960 -0.00071 0.00000 -0.02209 -0.02219 -1.23179 D72 2.58765 0.00006 0.00000 0.00311 0.00321 2.59086 D73 -2.58753 -0.00006 0.00000 -0.00314 -0.00324 -2.59077 D74 -1.56441 -0.00246 0.00000 -0.00747 -0.00743 -1.57184 D75 -0.45641 -0.00258 0.00000 -0.01373 -0.01387 -0.47028 D76 0.45646 0.00257 0.00000 0.01371 0.01386 0.47032 D77 1.56447 0.00246 0.00000 0.00746 0.00741 1.57188 D78 -2.08540 -0.00575 0.00000 -0.05534 -0.05566 -2.14106 D79 1.98709 0.00038 0.00000 -0.00159 -0.00168 1.98541 D80 -0.05695 -0.00152 0.00000 -0.02048 -0.02052 -0.07746 D81 2.08552 0.00575 0.00000 0.05531 0.05563 2.14116 D82 -1.98692 -0.00038 0.00000 0.00156 0.00165 -1.98527 D83 0.05709 0.00152 0.00000 0.02046 0.02049 0.07758 D84 0.00009 0.00000 0.00000 -0.00002 -0.00001 0.00008 D85 -1.80703 -0.00098 0.00000 0.02201 0.02170 -1.78533 D86 1.93357 0.00478 0.00000 0.01809 0.01784 1.95141 D87 1.80612 0.00098 0.00000 -0.02185 -0.02154 1.78458 D88 -0.00100 0.00000 0.00000 0.00017 0.00017 -0.00083 D89 -2.54359 0.00577 0.00000 -0.00375 -0.00369 -2.54728 D90 -1.93324 -0.00478 0.00000 -0.01815 -0.01790 -1.95114 D91 2.54283 -0.00576 0.00000 0.00388 0.00382 2.54665 D92 0.00024 0.00000 0.00000 -0.00004 -0.00004 0.00020 D93 -1.95630 -0.00009 0.00000 0.01350 0.01347 -1.94284 D94 0.03585 0.00082 0.00000 0.01268 0.01260 0.04845 D95 2.71108 -0.00651 0.00000 -0.00817 -0.00843 2.70265 D96 1.95633 0.00009 0.00000 -0.01348 -0.01345 1.94288 D97 -0.03623 -0.00082 0.00000 -0.01262 -0.01253 -0.04876 D98 -2.71039 0.00651 0.00000 0.00808 0.00833 -2.70206 Item Value Threshold Converged? Maximum Force 0.015334 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.121704 0.001800 NO RMS Displacement 0.031918 0.001200 NO Predicted change in Energy=-4.922464D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.251516 0.377075 0.024677 2 6 0 -3.251939 -1.028095 0.024172 3 6 0 -2.314887 -1.686334 0.809606 4 6 0 -2.313876 1.034089 0.810511 5 1 0 -3.835596 0.921369 -0.713358 6 1 0 -3.836333 -1.571477 -0.714297 7 1 0 -2.179149 -2.762130 0.707490 8 1 0 -2.177675 2.109930 0.709409 9 6 0 -1.889045 0.449203 2.138426 10 1 0 -0.903366 0.843074 2.427470 11 1 0 -2.592090 0.815026 2.904736 12 6 0 -1.889239 -1.102710 2.137776 13 1 0 -2.591897 -1.469010 2.904215 14 1 0 -0.903486 -1.497082 2.425909 15 6 0 1.204941 -0.326487 1.052571 16 6 0 -0.489756 -1.021697 -0.301452 17 6 0 -0.489779 0.370153 -0.300758 18 1 0 2.266131 -0.326468 0.769110 19 1 0 -0.760364 -1.708437 -1.083551 20 1 0 -0.759835 1.057441 -1.082600 21 1 0 1.057904 -0.326966 2.139486 22 8 0 0.567404 -1.479906 0.491048 23 8 0 0.567607 0.827500 0.492057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405170 0.000000 3 C 2.398134 1.388616 0.000000 4 C 1.388657 2.398101 2.720423 0.000000 5 H 1.087245 2.164490 3.381138 2.156505 0.000000 6 H 2.164475 1.087252 2.156449 3.381107 2.492846 7 H 3.386859 2.150507 1.089123 3.800005 4.281447 8 H 2.150529 3.386856 3.800064 1.089131 2.487096 9 C 2.515843 2.917183 2.551004 1.511930 3.484921 10 H 3.391810 3.846155 3.317797 2.154201 4.297546 11 H 2.986868 3.482835 3.274632 2.123951 3.827299 12 C 2.917319 2.515918 1.511896 2.551051 4.001771 13 H 3.483514 2.987425 2.123994 3.275118 4.510824 14 H 3.845988 3.391684 2.154136 3.317459 4.929622 15 C 4.627264 4.627488 3.781191 3.780455 5.484767 16 C 3.112915 2.781317 2.237699 2.964816 3.890992 17 C 2.780853 3.112909 2.965311 2.236752 3.415929 18 H 5.611914 5.612157 4.778765 4.778001 6.402022 19 H 3.432691 2.810313 2.449709 3.677270 4.063247 20 H 2.810236 3.432926 3.677897 2.449379 3.100832 21 H 4.851720 4.851894 3.871973 3.871375 5.800293 22 O 4.272005 3.874208 2.907179 3.837187 5.157822 23 O 3.873891 4.272129 3.837834 2.906379 4.566184 6 7 8 9 10 6 H 0.000000 7 H 2.487045 0.000000 8 H 4.281453 4.872060 0.000000 9 C 4.001638 3.527662 2.209844 0.000000 10 H 4.929812 4.193262 2.486065 1.100111 0.000000 11 H 4.510093 4.218347 2.582242 1.102420 1.755095 12 C 3.485002 2.209851 3.527674 1.551913 2.200441 13 H 3.827891 2.582271 4.218716 2.181737 2.902440 14 H 4.297444 2.486087 4.192906 2.200454 2.340156 15 C 5.485095 4.183719 4.182819 3.369500 2.775460 16 C 3.416471 2.626998 3.698378 3.174045 3.330985 17 C 3.891062 3.698882 2.626071 2.813150 2.799631 18 H 6.402390 5.069197 5.068235 4.443217 3.763468 19 H 3.101079 2.516157 4.450101 4.038622 4.342571 20 H 4.063458 4.450617 2.515810 3.466998 3.519537 21 H 5.800555 4.296411 4.295643 3.047449 2.301848 22 O 4.566633 3.038832 4.524385 3.531212 3.362905 23 O 5.158010 4.525099 3.037835 2.981406 2.431014 11 12 13 14 15 11 H 0.000000 12 C 2.181728 0.000000 13 H 2.284036 1.102422 0.000000 14 H 2.902844 1.100117 1.755078 0.000000 15 C 4.376187 3.369591 4.376063 2.775215 0.000000 16 C 4.251235 2.813352 3.859454 2.799225 2.277871 17 C 3.859120 3.173998 4.251268 3.330531 2.277913 18 H 5.428279 4.443298 5.428122 3.763215 1.098395 19 H 5.062560 3.466729 4.394783 3.518731 3.214845 20 H 4.394857 4.038889 5.063013 4.342333 3.214740 21 H 3.900283 3.047529 3.900016 2.301795 1.096816 22 O 4.590752 2.981457 3.975510 2.430535 1.432529 23 O 3.975533 3.531316 4.590745 3.362675 1.432500 16 17 18 19 20 16 C 0.000000 17 C 1.391851 0.000000 18 H 3.037163 3.037259 0.000000 19 H 1.075415 2.237525 3.808131 0.000000 20 H 2.237398 1.075440 3.807952 2.765878 0.000000 21 H 2.972555 2.972556 1.826949 3.950003 3.950012 22 O 1.398427 2.273173 2.072055 2.072331 3.267424 23 O 2.273149 1.398495 2.072047 3.267571 2.072323 21 22 23 21 H 0.000000 22 O 2.070558 0.000000 23 O 2.070557 2.307406 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 -2.067815 0.703137 -0.708030 2 6 0 -2.068195 -0.702033 -0.708506 3 6 0 -1.142537 -1.360230 0.090361 4 6 0 -1.141609 1.360194 0.091214 5 1 0 -2.641217 1.247398 -1.454414 6 1 0 -2.641877 -1.245448 -1.455304 7 1 0 -1.005315 -2.436024 -0.009764 8 1 0 -1.003993 2.436036 -0.007942 9 6 0 -0.735935 0.775351 1.425125 10 1 0 0.245468 1.169254 1.728327 11 1 0 -1.449955 1.141174 2.181219 12 6 0 -0.736080 -0.776562 1.424510 13 1 0 -1.449697 -1.142862 2.180757 14 1 0 0.245430 -1.170902 1.726822 15 6 0 2.373391 -0.000285 0.383969 16 6 0 0.698391 -0.695572 -0.994308 17 6 0 0.698323 0.696279 -0.993648 18 1 0 3.438554 -0.000246 0.115824 19 1 0 0.439095 -1.382337 -1.780207 20 1 0 0.439540 1.383540 -1.779316 21 1 0 2.210712 -0.000743 1.468654 22 8 0 1.744038 -1.153735 -0.186651 23 8 0 1.744168 1.153671 -0.185695 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063322 1.0592386 0.9899844 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3028799782 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Exo\ts_pm6_to_b3lyp_calc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000012 0.006237 -0.000012 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486812072 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008266184 -0.006044545 0.001198524 2 6 -0.008261264 0.006053202 0.001194132 3 6 0.008652114 0.000585720 -0.003670487 4 6 0.008637682 -0.000587037 -0.003671217 5 1 0.000582109 0.000240375 -0.001148001 6 1 0.000582091 -0.000240047 -0.001144517 7 1 -0.002389554 -0.000228223 0.000483225 8 1 -0.002387446 0.000224005 0.000481572 9 6 -0.000206122 0.002874764 0.004857786 10 1 -0.003324678 0.000542113 -0.001799013 11 1 0.001507240 -0.000581820 -0.001408994 12 6 -0.000201426 -0.002879251 0.004855091 13 1 0.001504492 0.000583710 -0.001408111 14 1 -0.003327953 -0.000540034 -0.001796734 15 6 -0.007252226 0.000004824 -0.007834602 16 6 -0.000822023 -0.009561493 0.009123544 17 6 -0.000811543 0.009557671 0.009117791 18 1 0.000425601 -0.000002059 0.003741417 19 1 0.001637617 0.002791105 -0.004256495 20 1 0.001634474 -0.002789819 -0.004249577 21 1 0.003956873 -0.000001376 0.000136926 22 8 0.004066190 0.005746956 -0.001398526 23 8 0.004063936 -0.005748744 -0.001403735 ------------------------------------------------------------------- Cartesian Forces: Max 0.009561493 RMS 0.004103298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005759040 RMS 0.001409380 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 --- -0.04204 0.00052 0.00057 0.00209 0.00370 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01583 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05632 0.06218 0.06465 Eigenvalues --- 0.08241 0.08399 0.08866 0.09430 0.11209 Eigenvalues --- 0.11789 0.12182 0.12728 0.15491 0.16236 Eigenvalues --- 0.16922 0.18900 0.23091 0.23912 0.25534 Eigenvalues --- 0.26075 0.27577 0.28270 0.29836 0.30386 Eigenvalues --- 0.31002 0.32081 0.33289 0.33984 0.35163 Eigenvalues --- 0.35184 0.36042 0.36146 0.38802 0.38925 Eigenvalues --- 0.40714 0.40995 0.43290 Eigenvectors required to have negative eigenvalues: R11 R8 D91 D89 D98 1 -0.55596 -0.55559 -0.18266 0.18265 0.14315 D95 R23 D85 D87 D9 1 -0.14308 0.13456 -0.11441 0.11437 -0.11014 RFO step: Lambda0=7.666803374D-04 Lambda=-3.69152272D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02753032 RMS(Int)= 0.00035370 Iteration 2 RMS(Cart)= 0.00034753 RMS(Int)= 0.00016666 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65539 -0.00454 0.00000 0.00383 0.00356 2.65895 R2 2.62418 0.00575 0.00000 -0.00477 -0.00490 2.61928 R3 2.05459 0.00059 0.00000 0.00191 0.00191 2.05651 R4 2.62410 0.00576 0.00000 -0.00471 -0.00484 2.61926 R5 2.05461 0.00058 0.00000 0.00190 0.00190 2.05651 R6 2.05814 -0.00012 0.00000 -0.00020 -0.00020 2.05795 R7 2.85707 0.00125 0.00000 0.00511 0.00515 2.86222 R8 4.22864 0.00084 0.00000 0.12793 0.12806 4.35670 R9 2.05816 -0.00012 0.00000 -0.00021 -0.00021 2.05795 R10 2.85713 0.00125 0.00000 0.00507 0.00511 2.86224 R11 4.22685 0.00084 0.00000 0.12879 0.12893 4.35578 R12 2.07891 -0.00230 0.00000 -0.00845 -0.00845 2.07045 R13 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R14 2.93269 0.00133 0.00000 0.01205 0.01198 2.94467 R15 4.34986 0.00153 0.00000 0.07386 0.07386 4.42372 R16 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R17 2.07892 -0.00230 0.00000 -0.00846 -0.00847 2.07045 R18 4.34976 0.00153 0.00000 0.07381 0.07381 4.42357 R19 2.07567 -0.00055 0.00000 0.00031 0.00031 2.07598 R20 2.07268 -0.00059 0.00000 0.00197 0.00182 2.07450 R21 2.70709 -0.00402 0.00000 -0.01497 -0.01508 2.69200 R22 2.70703 -0.00402 0.00000 -0.01494 -0.01505 2.69198 R23 2.63022 0.00241 0.00000 -0.00818 -0.00776 2.62246 R24 2.03224 0.00090 0.00000 0.00293 0.00293 2.03517 R25 2.64264 -0.00220 0.00000 -0.01141 -0.01141 2.63124 R26 2.03229 0.00090 0.00000 0.00289 0.00289 2.03517 R27 2.64277 -0.00220 0.00000 -0.01150 -0.01150 2.63127 A1 2.06410 -0.00015 0.00000 0.00348 0.00336 2.06746 A2 2.09464 0.00001 0.00000 -0.00356 -0.00383 2.09081 A3 2.10600 -0.00008 0.00000 -0.00659 -0.00682 2.09918 A4 2.06419 -0.00015 0.00000 0.00343 0.00331 2.06750 A5 2.09460 0.00001 0.00000 -0.00352 -0.00380 2.09080 A6 2.10595 -0.00008 0.00000 -0.00658 -0.00680 2.09915 A7 2.09358 -0.00069 0.00000 -0.01170 -0.01213 2.08145 A8 2.09889 -0.00030 0.00000 0.00089 0.00112 2.10001 A9 1.69991 0.00292 0.00000 0.02270 0.02257 1.72249 A10 2.01371 0.00020 0.00000 0.00480 0.00490 2.01862 A11 1.71649 0.00018 0.00000 0.01637 0.01660 1.73309 A12 1.66283 -0.00130 0.00000 -0.02525 -0.02521 1.63761 A13 2.09354 -0.00069 0.00000 -0.01166 -0.01209 2.08146 A14 2.09869 -0.00030 0.00000 0.00098 0.00121 2.09990 A15 1.70021 0.00292 0.00000 0.02255 0.02242 1.72263 A16 2.01365 0.00020 0.00000 0.00484 0.00495 2.01859 A17 1.71642 0.00018 0.00000 0.01629 0.01652 1.73293 A18 1.66331 -0.00130 0.00000 -0.02543 -0.02539 1.63791 A19 1.92199 -0.00001 0.00000 -0.00740 -0.00715 1.91484 A20 1.87858 0.00009 0.00000 -0.00033 -0.00036 1.87822 A21 1.96757 -0.00039 0.00000 -0.00012 -0.00031 1.96726 A22 1.84414 -0.00013 0.00000 -0.00040 -0.00046 1.84368 A23 1.93719 0.00030 0.00000 0.01026 0.01012 1.94731 A24 1.90927 0.00015 0.00000 -0.00234 -0.00217 1.90710 A25 2.15143 0.00000 0.00000 0.00510 0.00492 2.15635 A26 1.96755 -0.00039 0.00000 -0.00013 -0.00031 1.96724 A27 1.87868 0.00009 0.00000 -0.00034 -0.00038 1.87830 A28 1.92194 -0.00001 0.00000 -0.00741 -0.00716 1.91478 A29 1.90928 0.00015 0.00000 -0.00234 -0.00218 1.90710 A30 1.93720 0.00030 0.00000 0.01027 0.01013 1.94733 A31 1.84410 -0.00013 0.00000 -0.00038 -0.00044 1.84366 A32 2.15161 0.00000 0.00000 0.00506 0.00489 2.15650 A33 1.96628 -0.00221 0.00000 -0.04333 -0.04329 1.92299 A34 1.90585 0.00048 0.00000 0.01019 0.01012 1.91597 A35 1.90588 0.00048 0.00000 0.01018 0.01010 1.91598 A36 1.90544 -0.00011 0.00000 0.01091 0.01096 1.91639 A37 1.90547 -0.00011 0.00000 0.01089 0.01094 1.91640 A38 1.87260 0.00166 0.00000 0.00327 0.00293 1.87553 A39 1.87209 -0.00033 0.00000 -0.00643 -0.00641 1.86568 A40 1.53698 0.00144 0.00000 0.00849 0.00800 1.54497 A41 1.81098 0.00234 0.00000 0.03140 0.03133 1.84231 A42 2.26391 -0.00235 0.00000 -0.03662 -0.03644 2.22748 A43 1.90434 -0.00095 0.00000 -0.00066 -0.00091 1.90343 A44 1.97483 0.00161 0.00000 0.02144 0.02095 1.99577 A45 1.87244 -0.00033 0.00000 -0.00663 -0.00661 1.86583 A46 1.53750 0.00144 0.00000 0.00816 0.00766 1.54516 A47 1.81097 0.00234 0.00000 0.03135 0.03128 1.84225 A48 2.26363 -0.00235 0.00000 -0.03643 -0.03625 2.22738 A49 1.90424 -0.00096 0.00000 -0.00060 -0.00083 1.90340 A50 1.97470 0.00161 0.00000 0.02150 0.02102 1.99571 A51 1.06648 -0.00019 0.00000 -0.00780 -0.00788 1.05860 A52 1.81108 -0.00015 0.00000 -0.00275 -0.00275 1.80834 A53 1.81086 -0.00015 0.00000 -0.00272 -0.00272 1.80815 A54 1.87000 0.00008 0.00000 -0.00300 -0.00316 1.86684 A55 1.87001 0.00008 0.00000 -0.00301 -0.00316 1.86684 D1 0.00015 0.00000 0.00000 -0.00011 -0.00011 0.00004 D2 -2.93774 0.00118 0.00000 0.03704 0.03720 -2.90054 D3 2.93792 -0.00119 0.00000 -0.03723 -0.03739 2.90054 D4 0.00004 0.00000 0.00000 -0.00008 -0.00008 -0.00004 D5 2.96578 0.00042 0.00000 0.02204 0.02176 2.98753 D6 -0.60695 -0.00163 0.00000 0.00773 0.00761 -0.59934 D7 1.14862 -0.00144 0.00000 -0.00819 -0.00830 1.14032 D8 0.02938 0.00160 0.00000 0.05903 0.05885 0.08823 D9 2.73983 -0.00045 0.00000 0.04472 0.04470 2.78454 D10 -1.78778 -0.00026 0.00000 0.02881 0.02879 -1.75899 D11 -2.96544 -0.00042 0.00000 -0.02227 -0.02199 -2.98743 D12 0.60649 0.00163 0.00000 -0.00749 -0.00737 0.59911 D13 -1.14837 0.00144 0.00000 0.00813 0.00825 -1.14013 D14 -0.02893 -0.00160 0.00000 -0.05930 -0.05911 -0.08804 D15 -2.74019 0.00045 0.00000 -0.04452 -0.04450 -2.78469 D16 1.78813 0.00026 0.00000 -0.02889 -0.02888 1.75926 D17 -0.57533 -0.00147 0.00000 0.00821 0.00809 -0.56724 D18 1.53183 -0.00147 0.00000 0.00497 0.00493 1.53676 D19 -2.74917 -0.00157 0.00000 0.00050 0.00051 -2.74866 D20 2.97784 0.00069 0.00000 0.02620 0.02619 3.00403 D21 -1.19818 0.00070 0.00000 0.02297 0.02303 -1.17515 D22 0.80400 0.00059 0.00000 0.01849 0.01861 0.82261 D23 1.20043 0.00110 0.00000 0.01960 0.01938 1.21982 D24 -2.97559 0.00111 0.00000 0.01637 0.01622 -2.95936 D25 -0.97341 0.00100 0.00000 0.01189 0.01181 -0.96160 D26 0.99963 -0.00104 0.00000 -0.01175 -0.01160 0.98802 D27 -1.29059 0.00100 0.00000 0.02570 0.02575 -1.26484 D28 3.01389 -0.00118 0.00000 -0.00073 -0.00081 3.01308 D29 3.12658 -0.00097 0.00000 -0.01416 -0.01383 3.11276 D30 0.83637 0.00107 0.00000 0.02329 0.02353 0.85989 D31 -1.14234 -0.00111 0.00000 -0.00314 -0.00304 -1.14537 D32 -1.12066 -0.00101 0.00000 -0.01165 -0.01141 -1.13208 D33 2.87230 0.00103 0.00000 0.02580 0.02594 2.89825 D34 0.89360 -0.00115 0.00000 -0.00063 -0.00062 0.89298 D35 2.75009 0.00157 0.00000 -0.00081 -0.00082 2.74927 D36 -1.53090 0.00147 0.00000 -0.00530 -0.00525 -1.53614 D37 0.57621 0.00147 0.00000 -0.00851 -0.00839 0.56781 D38 -0.80384 -0.00059 0.00000 -0.01836 -0.01848 -0.82232 D39 1.19836 -0.00070 0.00000 -0.02285 -0.02291 1.17546 D40 -2.97772 -0.00069 0.00000 -0.02606 -0.02605 -3.00377 D41 0.97372 -0.00100 0.00000 -0.01193 -0.01184 0.96187 D42 2.97592 -0.00111 0.00000 -0.01642 -0.01627 2.95965 D43 -1.20017 -0.00110 0.00000 -0.01963 -0.01942 -1.21958 D44 -0.99981 0.00104 0.00000 0.01178 0.01163 -0.98818 D45 1.29037 -0.00100 0.00000 -0.02564 -0.02569 1.26468 D46 -3.01411 0.00118 0.00000 0.00078 0.00086 -3.01325 D47 -3.12679 0.00097 0.00000 0.01420 0.01387 -3.11292 D48 -0.83660 -0.00107 0.00000 -0.02322 -0.02345 -0.86006 D49 1.14210 0.00111 0.00000 0.00321 0.00310 1.14520 D50 1.12044 0.00101 0.00000 0.01170 0.01146 1.13190 D51 -2.87256 -0.00103 0.00000 -0.02572 -0.02586 -2.89843 D52 -0.89386 0.00115 0.00000 0.00070 0.00069 -0.89317 D53 -1.74678 -0.00017 0.00000 -0.02746 -0.02749 -1.77428 D54 2.51245 -0.00020 0.00000 -0.02323 -0.02334 2.48911 D55 0.44448 -0.00046 0.00000 -0.02561 -0.02584 0.41864 D56 -0.00051 0.00000 0.00000 0.00016 0.00016 -0.00034 D57 -2.09008 0.00004 0.00000 0.00228 0.00232 -2.08776 D58 2.16494 -0.00007 0.00000 -0.00182 -0.00173 2.16321 D59 -2.16604 0.00007 0.00000 0.00214 0.00205 -2.16399 D60 2.02757 0.00011 0.00000 0.00426 0.00421 2.03178 D61 -0.00059 0.00000 0.00000 0.00016 0.00016 -0.00043 D62 2.08895 -0.00004 0.00000 -0.00193 -0.00197 2.08698 D63 -0.00062 0.00000 0.00000 0.00018 0.00018 -0.00044 D64 -2.02878 -0.00011 0.00000 -0.00391 -0.00387 -2.03265 D65 -0.48465 0.00060 0.00000 0.03153 0.03152 -0.45313 D66 1.23103 0.00048 0.00000 0.02852 0.02852 1.25955 D67 1.74762 0.00017 0.00000 0.02720 0.02724 1.77485 D68 -0.44358 0.00046 0.00000 0.02536 0.02558 -0.41800 D69 -2.51155 0.00020 0.00000 0.02296 0.02307 -2.48848 D70 0.48426 -0.00060 0.00000 -0.03143 -0.03141 0.45285 D71 -1.23179 -0.00048 0.00000 -0.02837 -0.02837 -1.26016 D72 2.59086 0.00012 0.00000 0.00445 0.00448 2.59535 D73 -2.59077 -0.00012 0.00000 -0.00450 -0.00453 -2.59530 D74 -1.57184 -0.00082 0.00000 -0.00369 -0.00366 -1.57549 D75 -0.47028 -0.00106 0.00000 -0.01263 -0.01267 -0.48295 D76 0.47032 0.00106 0.00000 0.01262 0.01266 0.48298 D77 1.57188 0.00082 0.00000 0.00367 0.00365 1.57552 D78 -2.14106 -0.00278 0.00000 -0.06259 -0.06266 -2.20371 D79 1.98541 -0.00028 0.00000 -0.02248 -0.02250 1.96291 D80 -0.07746 -0.00102 0.00000 -0.04314 -0.04331 -0.12078 D81 2.14116 0.00278 0.00000 0.06252 0.06258 2.20374 D82 -1.98527 0.00028 0.00000 0.02238 0.02241 -1.96287 D83 0.07758 0.00102 0.00000 0.04306 0.04323 0.12081 D84 0.00008 0.00000 0.00000 -0.00002 -0.00002 0.00006 D85 -1.78533 -0.00053 0.00000 0.01289 0.01285 -1.77248 D86 1.95141 0.00209 0.00000 0.03275 0.03258 1.98398 D87 1.78458 0.00053 0.00000 -0.01235 -0.01231 1.77227 D88 -0.00083 0.00000 0.00000 0.00056 0.00055 -0.00027 D89 -2.54728 0.00262 0.00000 0.02043 0.02028 -2.52700 D90 -1.95114 -0.00209 0.00000 -0.03291 -0.03273 -1.98386 D91 2.54665 -0.00262 0.00000 -0.02000 -0.01986 2.52678 D92 0.00020 0.00000 0.00000 -0.00014 -0.00014 0.00006 D93 -1.94284 0.00021 0.00000 0.01924 0.01916 -1.92368 D94 0.04845 0.00057 0.00000 0.02698 0.02700 0.07544 D95 2.70265 -0.00289 0.00000 -0.01013 -0.01066 2.69199 D96 1.94288 -0.00021 0.00000 -0.01923 -0.01916 1.92372 D97 -0.04876 -0.00057 0.00000 -0.02676 -0.02678 -0.07554 D98 -2.70206 0.00289 0.00000 0.00977 0.01028 -2.69179 Item Value Threshold Converged? Maximum Force 0.005759 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.117953 0.001800 NO RMS Displacement 0.027489 0.001200 NO Predicted change in Energy=-1.625476D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.290628 0.378016 0.044080 2 6 0 -3.290990 -1.029038 0.043543 3 6 0 -2.349596 -1.690076 0.816819 4 6 0 -2.348837 1.037925 0.817849 5 1 0 -3.856002 0.919193 -0.712085 6 1 0 -3.856671 -1.569342 -0.713018 7 1 0 -2.241376 -2.769071 0.716733 8 1 0 -2.240093 2.116954 0.718690 9 6 0 -1.900275 0.452410 2.140755 10 1 0 -0.917163 0.855031 2.408722 11 1 0 -2.589945 0.814770 2.915692 12 6 0 -1.900448 -1.105843 2.140080 13 1 0 -2.589859 -1.468727 2.915003 14 1 0 -0.917317 -1.508935 2.407270 15 6 0 1.236104 -0.326546 1.044231 16 6 0 -0.447863 -1.019692 -0.300846 17 6 0 -0.447762 0.368054 -0.300233 18 1 0 2.309728 -0.326563 0.811487 19 1 0 -0.724353 -1.676793 -1.108077 20 1 0 -0.723958 1.025828 -1.107022 21 1 0 1.084316 -0.326993 2.131467 22 8 0 0.618455 -1.474769 0.470271 23 8 0 0.618691 0.822269 0.471240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407054 0.000000 3 C 2.399931 1.386055 0.000000 4 C 1.386062 2.399904 2.728001 0.000000 5 H 1.088258 2.164674 3.378622 2.150893 0.000000 6 H 2.164672 1.088259 2.150872 3.378603 2.488535 7 H 3.384900 2.140698 1.089018 3.809855 4.272216 8 H 2.140707 3.384888 3.809868 1.089018 2.468382 9 C 2.516875 2.920115 2.558308 1.514634 3.490193 10 H 3.384141 3.844326 3.326197 2.148027 4.287229 11 H 2.987953 3.484297 3.276780 2.123411 3.843770 12 C 2.920214 2.516937 1.514622 2.558337 4.007469 13 H 3.484786 2.988343 2.123463 3.277110 4.523389 14 H 3.844198 3.384056 2.147969 3.325960 4.925653 15 C 4.689138 4.689291 3.842938 3.842504 5.528658 16 C 3.186514 2.863924 2.305467 3.016450 3.942563 17 C 2.863658 3.186532 3.016732 2.304977 3.476992 18 H 5.696432 5.696600 4.854740 4.854287 6.472203 19 H 3.483601 2.886769 2.519289 3.703760 4.086952 20 H 2.886605 3.483665 3.704051 2.519029 3.158646 21 H 4.898404 4.898530 3.921485 3.921114 5.834853 22 O 4.346882 3.957844 2.995961 3.903750 5.210546 23 O 3.957600 4.346937 3.904104 2.995475 4.629528 6 7 8 9 10 6 H 0.000000 7 H 2.468343 0.000000 8 H 4.272223 4.886025 0.000000 9 C 4.007366 3.538662 2.215502 0.000000 10 H 4.925804 4.213132 2.489739 1.095637 0.000000 11 H 4.522844 4.219104 2.577769 1.098852 1.748382 12 C 3.490244 2.215508 3.538661 1.558253 2.209987 13 H 3.844148 2.577736 4.219387 2.183061 2.907590 14 H 4.287149 2.489777 4.212851 2.210003 2.363966 15 C 5.528908 4.262165 4.261527 3.412626 2.809719 16 C 3.477351 2.704161 3.753676 3.199687 3.328151 17 C 3.942658 3.754041 2.703572 2.841713 2.792118 18 H 6.472488 5.165983 5.165293 4.483066 3.789479 19 H 3.158961 2.612348 4.475161 4.058474 4.337647 20 H 4.087057 4.475477 2.611981 3.501511 3.525189 21 H 5.835056 4.361817 4.361251 3.084695 2.340933 22 O 4.629889 3.148745 4.597117 3.584486 3.397599 23 O 5.210675 4.597605 3.148029 3.044547 2.472602 11 12 13 14 15 11 H 0.000000 12 C 2.183056 0.000000 13 H 2.283497 1.098853 0.000000 14 H 2.907883 1.095637 1.748372 0.000000 15 C 4.409492 3.412645 4.409349 2.809474 0.000000 16 C 4.277836 2.841750 3.889918 2.791709 2.263941 17 C 3.889817 3.199655 4.277860 3.327784 2.263948 18 H 5.453175 4.483081 5.453006 3.789241 1.098562 19 H 5.087144 3.501386 4.439434 3.524639 3.209204 20 H 4.439446 4.058548 5.087344 4.337357 3.209151 21 H 3.926682 3.084720 3.926455 2.340853 1.097780 22 O 4.638524 3.044543 4.033612 2.472192 1.424548 23 O 4.033702 3.584509 4.638473 3.397359 1.424533 16 17 18 19 20 16 C 0.000000 17 C 1.387746 0.000000 18 H 3.053199 3.053223 0.000000 19 H 1.076964 2.215968 3.835818 0.000000 20 H 2.215919 1.076967 3.835739 2.702621 0.000000 21 H 2.956950 2.956944 1.801106 3.948151 3.948138 22 O 1.392391 2.264176 2.072489 2.082098 3.246985 23 O 2.264172 1.392409 2.072484 3.247048 2.082079 21 22 23 21 H 0.000000 22 O 2.072194 0.000000 23 O 2.072189 2.297038 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 -2.103475 0.703864 -0.716298 2 6 0 -2.103715 -0.703190 -0.716588 3 6 0 -1.183802 -1.364012 0.082302 4 6 0 -1.183279 1.363989 0.082853 5 1 0 -2.647968 1.244858 -1.487763 6 1 0 -2.648423 -1.243676 -1.488258 7 1 0 -1.072800 -2.443016 -0.014585 8 1 0 -1.071941 2.443009 -0.013488 9 6 0 -0.771072 0.778750 1.417655 10 1 0 0.204302 1.181498 1.712373 11 1 0 -1.481734 1.141194 2.173346 12 6 0 -0.771108 -0.779503 1.417260 13 1 0 -1.481456 -1.142303 2.173078 14 1 0 0.204367 -1.182468 1.711350 15 6 0 2.394221 -0.000151 0.407583 16 6 0 0.747777 -0.693676 -0.982983 17 6 0 0.747755 0.694070 -0.982621 18 1 0 3.473817 -0.000123 0.204330 19 1 0 0.493548 -1.350946 -1.797363 20 1 0 0.493709 1.351675 -1.796792 21 1 0 2.212714 -0.000414 1.490254 22 8 0 1.792610 -1.148528 -0.182868 23 8 0 1.792645 1.148510 -0.182314 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097730 1.0248011 0.9593828 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1177388498 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Exo\ts_pm6_to_b3lyp_calc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000081 0.005306 -0.000023 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488546564 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001323958 -0.000252183 -0.000003257 2 6 -0.001318323 0.000250455 0.000000843 3 6 0.000988513 -0.000055788 -0.000514115 4 6 0.000990100 0.000060443 -0.000511394 5 1 -0.000001769 -0.000009017 -0.000053544 6 1 -0.000001533 0.000008925 -0.000053672 7 1 -0.000295229 -0.000081662 0.000328248 8 1 -0.000296985 0.000081904 0.000328508 9 6 -0.000470124 -0.000036958 0.000449528 10 1 -0.000232735 0.000224144 -0.000411071 11 1 0.000005638 -0.000012909 0.000042320 12 6 -0.000470128 0.000034978 0.000446313 13 1 0.000003750 0.000012752 0.000041079 14 1 -0.000232635 -0.000222906 -0.000407280 15 6 0.000131862 -0.000000125 -0.000641338 16 6 -0.000532321 -0.001380832 0.001107686 17 6 -0.000533934 0.001379737 0.001108914 18 1 0.000049551 -0.000000506 0.000215693 19 1 0.000291037 0.000357251 -0.000551586 20 1 0.000289760 -0.000356421 -0.000552951 21 1 0.000254256 -0.000000882 0.000344759 22 8 0.001350857 0.000041607 -0.000356595 23 8 0.001354351 -0.000042006 -0.000357088 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380832 RMS 0.000543174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001014979 RMS 0.000249051 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04111 0.00052 0.00057 0.00208 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01782 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03725 Eigenvalues --- 0.04127 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05470 0.06221 0.06463 Eigenvalues --- 0.08232 0.08348 0.08869 0.09356 0.11190 Eigenvalues --- 0.11771 0.12154 0.12716 0.15483 0.16226 Eigenvalues --- 0.16912 0.18889 0.23044 0.23905 0.25520 Eigenvalues --- 0.26043 0.27575 0.28250 0.29813 0.30386 Eigenvalues --- 0.30983 0.32069 0.33290 0.33977 0.35162 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40706 0.40978 0.43201 Eigenvectors required to have negative eigenvalues: R11 R8 D89 D91 D95 1 -0.55819 -0.55796 0.18001 -0.17996 -0.14544 D98 R23 D87 D85 D12 1 0.14542 0.13255 0.11203 -0.11198 0.10535 RFO step: Lambda0=3.110462940D-06 Lambda=-2.24101772D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00858567 RMS(Int)= 0.00007727 Iteration 2 RMS(Cart)= 0.00006920 RMS(Int)= 0.00004390 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65895 -0.00009 0.00000 0.00189 0.00189 2.66084 R2 2.61928 0.00101 0.00000 0.00044 0.00043 2.61971 R3 2.05651 0.00003 0.00000 0.00011 0.00011 2.05662 R4 2.61926 0.00101 0.00000 0.00049 0.00049 2.61975 R5 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R6 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R7 2.86222 0.00009 0.00000 0.00076 0.00073 2.86295 R8 4.35670 0.00064 0.00000 0.02277 0.02280 4.37950 R9 2.05795 0.00002 0.00000 0.00010 0.00010 2.05804 R10 2.86224 0.00009 0.00000 0.00071 0.00068 2.86292 R11 4.35578 0.00064 0.00000 0.02410 0.02412 4.37990 R12 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07022 R13 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R14 2.94467 -0.00003 0.00000 0.00036 0.00032 2.94500 R15 4.42372 0.00052 0.00000 -0.00048 -0.00049 4.42323 R16 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R17 2.07045 0.00016 0.00000 -0.00020 -0.00025 2.07021 R18 4.42357 0.00052 0.00000 -0.00026 -0.00028 4.42329 R19 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 R20 2.07450 0.00027 0.00000 0.00176 0.00179 2.07629 R21 2.69200 -0.00013 0.00000 0.00077 0.00074 2.69274 R22 2.69198 -0.00013 0.00000 0.00082 0.00079 2.69276 R23 2.62246 0.00089 0.00000 0.00197 0.00205 2.62451 R24 2.03517 0.00012 0.00000 0.00059 0.00059 2.03576 R25 2.63124 0.00053 0.00000 0.00108 0.00115 2.63239 R26 2.03517 0.00012 0.00000 0.00057 0.00057 2.03574 R27 2.63127 0.00053 0.00000 0.00098 0.00104 2.63231 A1 2.06746 -0.00011 0.00000 0.00031 0.00030 2.06776 A2 2.09081 0.00001 0.00000 -0.00065 -0.00065 2.09016 A3 2.09918 0.00008 0.00000 0.00007 0.00007 2.09925 A4 2.06750 -0.00010 0.00000 0.00022 0.00022 2.06772 A5 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A6 2.09915 0.00007 0.00000 0.00011 0.00012 2.09927 A7 2.08145 -0.00005 0.00000 -0.00067 -0.00070 2.08075 A8 2.10001 -0.00011 0.00000 -0.00070 -0.00070 2.09931 A9 1.72249 0.00058 0.00000 0.00452 0.00453 1.72702 A10 2.01862 0.00000 0.00000 -0.00185 -0.00185 2.01677 A11 1.73309 0.00002 0.00000 0.00625 0.00625 1.73933 A12 1.63761 -0.00025 0.00000 -0.00343 -0.00344 1.63417 A13 2.08146 -0.00005 0.00000 -0.00065 -0.00068 2.08077 A14 2.09990 -0.00011 0.00000 -0.00054 -0.00054 2.09936 A15 1.72263 0.00058 0.00000 0.00427 0.00428 1.72691 A16 2.01859 0.00000 0.00000 -0.00179 -0.00178 2.01681 A17 1.73293 0.00002 0.00000 0.00631 0.00631 1.73924 A18 1.63791 -0.00025 0.00000 -0.00379 -0.00380 1.63411 A19 1.91484 0.00000 0.00000 -0.00494 -0.00497 1.90987 A20 1.87822 -0.00003 0.00000 0.00163 0.00165 1.87987 A21 1.96726 0.00007 0.00000 0.00048 0.00049 1.96775 A22 1.84368 0.00003 0.00000 0.00025 0.00027 1.84394 A23 1.94731 -0.00006 0.00000 0.00255 0.00255 1.94986 A24 1.90710 0.00000 0.00000 0.00003 0.00002 1.90712 A25 2.15635 0.00021 0.00000 -0.00155 -0.00157 2.15478 A26 1.96724 0.00007 0.00000 0.00051 0.00052 1.96776 A27 1.87830 -0.00003 0.00000 0.00154 0.00155 1.87985 A28 1.91478 0.00000 0.00000 -0.00489 -0.00492 1.90986 A29 1.90710 0.00000 0.00000 0.00003 0.00002 1.90712 A30 1.94733 -0.00006 0.00000 0.00252 0.00253 1.94986 A31 1.84366 0.00003 0.00000 0.00029 0.00030 1.84396 A32 2.15650 0.00021 0.00000 -0.00173 -0.00175 2.15475 A33 1.92299 0.00018 0.00000 -0.00303 -0.00310 1.91989 A34 1.91597 -0.00005 0.00000 -0.00020 -0.00017 1.91580 A35 1.91598 -0.00005 0.00000 -0.00023 -0.00020 1.91578 A36 1.91639 -0.00023 0.00000 0.00261 0.00273 1.91912 A37 1.91640 -0.00023 0.00000 0.00258 0.00270 1.91910 A38 1.87553 0.00038 0.00000 -0.00166 -0.00190 1.87363 A39 1.86568 -0.00010 0.00000 -0.00131 -0.00132 1.86436 A40 1.54497 0.00016 0.00000 0.00017 0.00013 1.54510 A41 1.84231 0.00054 0.00000 0.01952 0.01955 1.86187 A42 2.22748 -0.00024 0.00000 -0.00804 -0.00805 2.21943 A43 1.90343 -0.00017 0.00000 -0.00085 -0.00097 1.90246 A44 1.99577 0.00010 0.00000 -0.00086 -0.00092 1.99485 A45 1.86583 -0.00010 0.00000 -0.00158 -0.00158 1.86425 A46 1.54516 0.00016 0.00000 -0.00023 -0.00027 1.54489 A47 1.84225 0.00054 0.00000 0.01950 0.01954 1.86179 A48 2.22738 -0.00024 0.00000 -0.00784 -0.00784 2.21954 A49 1.90340 -0.00017 0.00000 -0.00076 -0.00087 1.90254 A50 1.99571 0.00010 0.00000 -0.00074 -0.00080 1.99491 A51 1.05860 -0.00018 0.00000 0.00271 0.00270 1.06130 A52 1.80834 0.00013 0.00000 0.01433 0.01429 1.82263 A53 1.80815 0.00013 0.00000 0.01450 0.01446 1.82260 A54 1.86684 -0.00004 0.00000 -0.00115 -0.00137 1.86547 A55 1.86684 -0.00004 0.00000 -0.00117 -0.00139 1.86546 D1 0.00004 0.00000 0.00000 -0.00014 -0.00014 -0.00010 D2 -2.90054 0.00009 0.00000 0.00124 0.00125 -2.89929 D3 2.90054 -0.00009 0.00000 -0.00137 -0.00137 2.89917 D4 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00002 D5 2.98753 0.00015 0.00000 0.00862 0.00862 2.99615 D6 -0.59934 -0.00025 0.00000 0.00063 0.00064 -0.59870 D7 1.14032 -0.00022 0.00000 -0.00136 -0.00136 1.13896 D8 0.08823 0.00025 0.00000 0.00996 0.00996 0.09818 D9 2.78454 -0.00015 0.00000 0.00197 0.00198 2.78651 D10 -1.75899 -0.00012 0.00000 -0.00002 -0.00002 -1.75901 D11 -2.98743 -0.00015 0.00000 -0.00883 -0.00883 -2.99626 D12 0.59911 0.00025 0.00000 -0.00023 -0.00023 0.59888 D13 -1.14013 0.00022 0.00000 0.00122 0.00123 -1.13890 D14 -0.08804 -0.00025 0.00000 -0.01033 -0.01033 -0.09837 D15 -2.78469 0.00015 0.00000 -0.00173 -0.00173 -2.78642 D16 1.75926 0.00012 0.00000 -0.00028 -0.00027 1.75898 D17 -0.56724 -0.00029 0.00000 0.00000 0.00000 -0.56724 D18 1.53676 -0.00027 0.00000 0.00139 0.00139 1.53815 D19 -2.74866 -0.00026 0.00000 0.00005 0.00006 -2.74860 D20 3.00403 0.00011 0.00000 0.00803 0.00803 3.01206 D21 -1.17515 0.00012 0.00000 0.00942 0.00942 -1.16573 D22 0.82261 0.00014 0.00000 0.00809 0.00809 0.83070 D23 1.21982 0.00022 0.00000 0.00307 0.00308 1.22290 D24 -2.95936 0.00023 0.00000 0.00446 0.00447 -2.95489 D25 -0.96160 0.00025 0.00000 0.00312 0.00314 -0.95846 D26 0.98802 -0.00011 0.00000 -0.00172 -0.00172 0.98630 D27 -1.26484 0.00010 0.00000 0.00708 0.00708 -1.25776 D28 3.01308 -0.00010 0.00000 0.00596 0.00594 3.01902 D29 3.11276 0.00001 0.00000 0.00063 0.00065 3.11341 D30 0.85989 0.00022 0.00000 0.00943 0.00946 0.86935 D31 -1.14537 0.00002 0.00000 0.00831 0.00831 -1.13706 D32 -1.13208 -0.00004 0.00000 -0.00103 -0.00102 -1.13309 D33 2.89825 0.00017 0.00000 0.00777 0.00779 2.90603 D34 0.89298 -0.00003 0.00000 0.00665 0.00664 0.89962 D35 2.74927 0.00025 0.00000 -0.00080 -0.00081 2.74846 D36 -1.53614 0.00027 0.00000 -0.00215 -0.00216 -1.53830 D37 0.56781 0.00029 0.00000 -0.00072 -0.00072 0.56709 D38 -0.82232 -0.00014 0.00000 -0.00825 -0.00826 -0.83057 D39 1.17546 -0.00012 0.00000 -0.00960 -0.00960 1.16585 D40 -3.00377 -0.00011 0.00000 -0.00817 -0.00817 -3.01194 D41 0.96187 -0.00025 0.00000 -0.00339 -0.00341 0.95847 D42 2.95965 -0.00023 0.00000 -0.00474 -0.00475 2.95490 D43 -1.21958 -0.00022 0.00000 -0.00330 -0.00331 -1.22289 D44 -0.98818 0.00011 0.00000 0.00184 0.00184 -0.98634 D45 1.26468 -0.00010 0.00000 -0.00695 -0.00695 1.25773 D46 -3.01325 0.00010 0.00000 -0.00582 -0.00580 -3.01905 D47 -3.11292 -0.00001 0.00000 -0.00048 -0.00050 -3.11342 D48 -0.86006 -0.00022 0.00000 -0.00927 -0.00929 -0.86935 D49 1.14520 -0.00002 0.00000 -0.00814 -0.00814 1.13706 D50 1.13190 0.00004 0.00000 0.00119 0.00118 1.13307 D51 -2.89843 -0.00017 0.00000 -0.00760 -0.00762 -2.90604 D52 -0.89317 0.00003 0.00000 -0.00647 -0.00647 -0.89964 D53 -1.77428 -0.00016 0.00000 -0.00522 -0.00519 -1.77946 D54 2.48911 -0.00013 0.00000 -0.00488 -0.00485 2.48426 D55 0.41864 -0.00011 0.00000 -0.00643 -0.00640 0.41223 D56 -0.00034 0.00000 0.00000 0.00041 0.00041 0.00006 D57 -2.08776 0.00000 0.00000 -0.00188 -0.00189 -2.08965 D58 2.16321 0.00000 0.00000 -0.00373 -0.00376 2.15945 D59 -2.16399 0.00000 0.00000 0.00462 0.00465 -2.15934 D60 2.03178 0.00000 0.00000 0.00234 0.00235 2.03413 D61 -0.00043 0.00000 0.00000 0.00048 0.00048 0.00005 D62 2.08698 0.00000 0.00000 0.00280 0.00281 2.08979 D63 -0.00044 0.00000 0.00000 0.00051 0.00051 0.00008 D64 -2.03265 0.00000 0.00000 -0.00134 -0.00136 -2.03401 D65 -0.45313 0.00014 0.00000 0.00691 0.00688 -0.44625 D66 1.25955 0.00019 0.00000 0.01652 0.01653 1.27608 D67 1.77485 0.00015 0.00000 0.00458 0.00454 1.77939 D68 -0.41800 0.00011 0.00000 0.00572 0.00570 -0.41230 D69 -2.48848 0.00013 0.00000 0.00416 0.00414 -2.48434 D70 0.45285 -0.00014 0.00000 -0.00660 -0.00657 0.44628 D71 -1.26016 -0.00019 0.00000 -0.01592 -0.01593 -1.27609 D72 2.59535 0.00007 0.00000 -0.00357 -0.00363 2.59171 D73 -2.59530 -0.00007 0.00000 0.00349 0.00356 -2.59173 D74 -1.57549 -0.00002 0.00000 -0.00408 -0.00408 -1.57957 D75 -0.48295 -0.00017 0.00000 0.00298 0.00312 -0.47983 D76 0.48298 0.00017 0.00000 -0.00300 -0.00314 0.47985 D77 1.57552 0.00002 0.00000 0.00406 0.00406 1.57959 D78 -2.20371 -0.00038 0.00000 -0.03727 -0.03722 -2.24093 D79 1.96291 -0.00043 0.00000 -0.03505 -0.03501 1.92790 D80 -0.12078 -0.00025 0.00000 -0.03865 -0.03867 -0.15945 D81 2.20374 0.00038 0.00000 0.03721 0.03715 2.24089 D82 -1.96287 0.00043 0.00000 0.03495 0.03490 -1.92796 D83 0.12081 0.00025 0.00000 0.03856 0.03858 0.15939 D84 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00002 D85 -1.77248 -0.00001 0.00000 0.00527 0.00529 -1.76719 D86 1.98398 0.00049 0.00000 0.02147 0.02148 2.00547 D87 1.77227 0.00001 0.00000 -0.00469 -0.00470 1.76756 D88 -0.00027 0.00000 0.00000 0.00063 0.00062 0.00035 D89 -2.52700 0.00050 0.00000 0.01682 0.01682 -2.51017 D90 -1.98386 -0.00049 0.00000 -0.02166 -0.02167 -2.00553 D91 2.52678 -0.00050 0.00000 -0.01634 -0.01634 2.51044 D92 0.00006 0.00000 0.00000 -0.00014 -0.00014 -0.00008 D93 -1.92368 0.00006 0.00000 0.01625 0.01620 -1.90748 D94 0.07544 0.00013 0.00000 0.02423 0.02424 0.09969 D95 2.69199 -0.00041 0.00000 0.00694 0.00690 2.69890 D96 1.92372 -0.00006 0.00000 -0.01629 -0.01624 1.90748 D97 -0.07554 -0.00013 0.00000 -0.02400 -0.02401 -0.09955 D98 -2.69179 0.00041 0.00000 -0.00740 -0.00736 -2.69915 Item Value Threshold Converged? Maximum Force 0.001015 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043508 0.001800 NO RMS Displacement 0.008572 0.001200 NO Predicted change in Energy=-1.123747D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.298163 0.378482 0.046539 2 6 0 -3.298388 -1.029571 0.045937 3 6 0 -2.356008 -1.690940 0.818188 4 6 0 -2.355685 1.038926 0.819426 5 1 0 -3.863631 0.919055 -0.710067 6 1 0 -3.864043 -1.569318 -0.711117 7 1 0 -2.254245 -2.771086 0.723288 8 1 0 -2.253512 2.119107 0.725379 9 6 0 -1.905430 0.452566 2.141795 10 1 0 -0.921947 0.857702 2.404033 11 1 0 -2.592263 0.814986 2.919315 12 6 0 -1.905661 -1.105859 2.141110 13 1 0 -2.592657 -1.468763 2.918257 14 1 0 -0.922314 -1.511514 2.403042 15 6 0 1.247767 -0.326658 1.041235 16 6 0 -0.439449 -1.020277 -0.298933 17 6 0 -0.439174 0.368554 -0.298396 18 1 0 2.325350 -0.326716 0.829985 19 1 0 -0.718675 -1.670690 -1.111040 20 1 0 -0.718402 1.019791 -1.109831 21 1 0 1.077592 -0.327067 2.126703 22 8 0 0.641382 -1.474367 0.453433 23 8 0 0.641715 0.821719 0.454372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408053 0.000000 3 C 2.401168 1.386312 0.000000 4 C 1.386292 2.401178 2.729866 0.000000 5 H 1.088314 2.165221 3.379433 2.151191 0.000000 6 H 2.165223 1.088312 2.151217 3.379444 2.488373 7 H 3.386374 2.140540 1.089072 3.812574 4.273379 8 H 2.140535 3.386381 3.812555 1.089070 2.468423 9 C 2.517000 2.920562 2.559213 1.514994 3.490742 10 H 3.381395 3.843162 3.326712 2.144628 4.284262 11 H 2.990262 3.486733 3.278751 2.125006 3.847028 12 C 2.920541 2.516994 1.515009 2.559194 4.007884 13 H 3.486662 2.990178 2.125006 3.278681 4.525680 14 H 3.843156 3.381411 2.144628 3.326731 4.924475 15 C 4.706604 4.706615 3.859819 3.859907 5.544840 16 C 3.201269 2.879679 2.317530 3.027045 3.956648 17 C 2.879739 3.201316 3.026967 2.317744 3.492768 18 H 5.721449 5.721465 4.876100 4.876184 6.498245 19 H 3.491827 2.899060 2.530453 3.707900 4.093691 20 H 2.898902 3.491706 3.707704 2.530433 3.172132 21 H 4.896132 4.896151 3.919434 3.919477 5.832304 22 O 4.372485 3.985685 3.027259 3.928486 5.232336 23 O 3.985652 4.372471 3.928379 3.027349 4.654410 6 7 8 9 10 6 H 0.000000 7 H 2.468443 0.000000 8 H 4.273384 4.890193 0.000000 9 C 4.007903 3.539175 2.214668 0.000000 10 H 4.924482 4.215214 2.486381 1.095511 0.000000 11 H 4.525745 4.218613 2.574653 1.098920 1.748512 12 C 3.490738 2.214658 3.539167 1.558425 2.211876 13 H 3.846932 2.574578 4.218595 2.183272 2.910007 14 H 4.284284 2.486389 4.215217 2.211872 2.369217 15 C 5.544866 4.282570 4.282580 3.429442 2.822691 16 C 3.492733 2.720984 3.767727 3.205545 3.326505 17 C 3.956692 3.767712 2.721098 2.848068 2.788451 18 H 6.498279 5.192207 5.192203 4.497513 3.798080 19 H 3.172310 2.633174 4.482268 4.061716 4.334724 20 H 4.093594 4.482174 2.633069 3.507684 3.523485 21 H 5.832337 4.363936 4.363913 3.083257 2.340672 22 O 4.654465 3.184173 4.622491 3.612463 3.418682 23 O 5.232330 4.622461 3.184179 3.077599 2.499502 11 12 13 14 15 11 H 0.000000 12 C 2.183271 0.000000 13 H 2.283749 1.098917 0.000000 14 H 2.909960 1.095506 1.748519 0.000000 15 C 4.424518 3.429429 4.424530 2.822703 0.000000 16 C 4.284847 2.847966 3.897147 2.788394 2.263594 17 C 3.897275 3.205568 4.284866 3.326537 2.263559 18 H 5.463670 4.497506 5.463693 3.798102 1.098095 19 H 5.092414 3.507770 4.448350 3.523575 3.210235 20 H 4.448293 4.061599 5.092270 4.334669 3.210270 21 H 3.924328 3.083264 3.924379 2.340706 1.098727 22 O 4.666708 3.077577 4.066251 2.499500 1.424938 23 O 4.066276 3.612446 4.666711 3.418696 1.424949 16 17 18 19 20 16 C 0.000000 17 C 1.388831 0.000000 18 H 3.065876 3.065817 0.000000 19 H 1.077276 2.212924 3.852263 0.000000 20 H 2.212972 1.077267 3.852323 2.690482 0.000000 21 H 2.943750 2.943734 1.799550 3.938893 3.938880 22 O 1.392999 2.264775 2.072352 2.082276 3.242472 23 O 2.264803 1.392960 2.072346 3.242419 2.082278 21 22 23 21 H 0.000000 22 O 2.075189 0.000000 23 O 2.075185 2.296086 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 -2.110582 0.703975 -0.723662 2 6 0 -2.110579 -0.704078 -0.723598 3 6 0 -1.193979 -1.364928 0.079511 4 6 0 -1.194100 1.364939 0.079452 5 1 0 -2.650970 1.244097 -1.498695 6 1 0 -2.650979 -1.244276 -1.498567 7 1 0 -1.088994 -2.445102 -0.011479 8 1 0 -1.089053 2.445091 -0.011705 9 6 0 -0.787442 0.779278 1.416179 10 1 0 0.186836 1.184699 1.710390 11 1 0 -1.499500 1.141954 2.170543 12 6 0 -0.787420 -0.779147 1.416232 13 1 0 -1.499522 -1.141795 2.170565 14 1 0 0.186851 -1.184518 1.710520 15 6 0 2.400322 0.000048 0.420170 16 6 0 0.758145 -0.694480 -0.974369 17 6 0 0.758197 0.694351 -0.974487 18 1 0 3.484263 0.000066 0.244433 19 1 0 0.505844 -1.345324 -1.794899 20 1 0 0.505679 1.345158 -1.794968 21 1 0 2.194580 0.000125 1.499462 22 8 0 1.813743 -1.148038 -0.186686 23 8 0 1.813706 1.148049 -0.186835 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093580 1.0139467 0.9497358 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.6374813700 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Exo\ts_pm6_to_b3lyp_calc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000149 0.002114 -0.000033 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665576 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034664 0.000062911 0.000006643 2 6 0.000046467 -0.000065011 0.000007302 3 6 -0.000359137 0.000048821 -0.000023776 4 6 -0.000347222 -0.000043534 -0.000028766 5 1 -0.000016171 0.000007033 0.000024975 6 1 -0.000015419 -0.000007469 0.000024226 7 1 0.000036754 0.000006421 0.000009589 8 1 0.000032312 -0.000005700 0.000012947 9 6 0.000000537 -0.000014925 0.000018250 10 1 0.000008998 -0.000089724 0.000075727 11 1 -0.000023691 -0.000003128 -0.000048650 12 6 0.000000065 0.000013631 0.000013609 13 1 -0.000023763 0.000003072 -0.000048134 14 1 0.000011046 0.000089181 0.000078101 15 6 0.000090915 -0.000000400 -0.000600577 16 6 0.000292747 0.000243899 0.000049216 17 6 0.000272726 -0.000243058 0.000055850 18 1 -0.000070614 -0.000000960 -0.000028889 19 1 -0.000054237 -0.000006761 0.000048530 20 1 -0.000048610 0.000006114 0.000043607 21 1 -0.000195751 0.000000106 -0.000112120 22 8 0.000160839 0.000156966 0.000211520 23 8 0.000166543 -0.000157484 0.000210819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600577 RMS 0.000132858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322800 RMS 0.000061915 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04201 0.00052 0.00118 0.00208 0.00369 Eigenvalues --- 0.00705 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01977 0.02290 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03725 Eigenvalues --- 0.04102 0.04285 0.04726 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05485 0.06209 0.06462 Eigenvalues --- 0.08226 0.08326 0.08867 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16218 Eigenvalues --- 0.16905 0.18875 0.22983 0.23902 0.25514 Eigenvalues --- 0.26024 0.27569 0.28223 0.29809 0.30385 Eigenvalues --- 0.30982 0.32065 0.33283 0.33971 0.35162 Eigenvalues --- 0.35183 0.36041 0.36144 0.38801 0.38924 Eigenvalues --- 0.40704 0.40970 0.43201 Eigenvectors required to have negative eigenvalues: R11 R8 D91 D89 D98 1 -0.56365 -0.56301 -0.17306 0.17299 0.14706 D95 R23 D85 D87 D6 1 -0.14698 0.13292 -0.11392 0.11383 -0.10525 RFO step: Lambda0=2.381111525D-06 Lambda=-7.96897464D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186246 RMS(Int)= 0.00000311 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66084 0.00001 0.00000 -0.00050 -0.00050 2.66034 R2 2.61971 -0.00006 0.00000 0.00048 0.00048 2.62020 R3 2.05662 -0.00001 0.00000 -0.00003 -0.00003 2.05659 R4 2.61975 -0.00007 0.00000 0.00036 0.00036 2.62012 R5 2.05661 0.00000 0.00000 -0.00002 -0.00002 2.05660 R6 2.05805 0.00000 0.00000 0.00001 0.00001 2.05805 R7 2.86295 -0.00004 0.00000 0.00023 0.00023 2.86318 R8 4.37950 0.00024 0.00000 -0.00150 -0.00150 4.37800 R9 2.05804 0.00000 0.00000 0.00001 0.00001 2.05806 R10 2.86292 -0.00003 0.00000 0.00031 0.00031 2.86324 R11 4.37990 0.00024 0.00000 -0.00326 -0.00326 4.37664 R12 2.07022 0.00002 0.00000 0.00002 0.00002 2.07023 R13 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07657 R14 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R15 4.42323 0.00003 0.00000 0.01166 0.01167 4.43489 R16 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07659 R17 2.07021 0.00002 0.00000 0.00004 0.00004 2.07025 R18 4.42329 0.00003 0.00000 0.01167 0.01167 4.43496 R19 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R20 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R21 2.69274 -0.00032 0.00000 -0.00109 -0.00109 2.69165 R22 2.69276 -0.00032 0.00000 -0.00115 -0.00115 2.69161 R23 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R24 2.03576 -0.00002 0.00000 0.00000 0.00000 2.03576 R25 2.63239 -0.00001 0.00000 -0.00027 -0.00027 2.63211 R26 2.03574 -0.00002 0.00000 0.00005 0.00005 2.03579 R27 2.63231 -0.00001 0.00000 -0.00006 -0.00006 2.63225 A1 2.06776 -0.00002 0.00000 -0.00029 -0.00029 2.06747 A2 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A3 2.09925 0.00001 0.00000 0.00012 0.00012 2.09937 A4 2.06772 -0.00002 0.00000 -0.00015 -0.00015 2.06757 A5 2.09016 0.00002 0.00000 0.00028 0.00028 2.09045 A6 2.09927 0.00000 0.00000 0.00006 0.00006 2.09932 A7 2.08075 -0.00001 0.00000 -0.00001 -0.00001 2.08074 A8 2.09931 0.00002 0.00000 -0.00023 -0.00023 2.09908 A9 1.72702 0.00007 0.00000 0.00027 0.00027 1.72729 A10 2.01677 -0.00001 0.00000 -0.00036 -0.00036 2.01642 A11 1.73933 -0.00002 0.00000 0.00043 0.00042 1.73976 A12 1.63417 -0.00006 0.00000 0.00067 0.00067 1.63484 A13 2.08077 -0.00001 0.00000 -0.00008 -0.00009 2.08069 A14 2.09936 0.00002 0.00000 -0.00041 -0.00041 2.09895 A15 1.72691 0.00007 0.00000 0.00064 0.00064 1.72755 A16 2.01681 -0.00001 0.00000 -0.00045 -0.00045 2.01636 A17 1.73924 -0.00002 0.00000 0.00051 0.00050 1.73975 A18 1.63411 -0.00007 0.00000 0.00102 0.00102 1.63513 A19 1.90987 0.00000 0.00000 0.00060 0.00060 1.91047 A20 1.87987 -0.00001 0.00000 -0.00023 -0.00023 1.87964 A21 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A22 1.84394 0.00003 0.00000 0.00039 0.00039 1.84434 A23 1.94986 -0.00001 0.00000 -0.00082 -0.00083 1.94904 A24 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A25 2.15478 0.00002 0.00000 0.00102 0.00102 2.15579 A26 1.96776 0.00000 0.00000 -0.00018 -0.00018 1.96758 A27 1.87985 -0.00001 0.00000 -0.00018 -0.00018 1.87968 A28 1.90986 0.00000 0.00000 0.00062 0.00062 1.91048 A29 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90738 A30 1.94986 -0.00001 0.00000 -0.00081 -0.00082 1.94904 A31 1.84396 0.00003 0.00000 0.00034 0.00035 1.84431 A32 2.15475 0.00002 0.00000 0.00109 0.00108 2.15583 A33 1.91989 0.00011 0.00000 0.00079 0.00079 1.92068 A34 1.91580 -0.00001 0.00000 0.00035 0.00035 1.91615 A35 1.91578 -0.00001 0.00000 0.00040 0.00040 1.91619 A36 1.91912 -0.00013 0.00000 -0.00115 -0.00115 1.91797 A37 1.91910 -0.00013 0.00000 -0.00109 -0.00109 1.91801 A38 1.87363 0.00017 0.00000 0.00068 0.00068 1.87431 A39 1.86436 -0.00002 0.00000 -0.00026 -0.00026 1.86410 A40 1.54510 -0.00007 0.00000 -0.00064 -0.00064 1.54447 A41 1.86187 0.00011 0.00000 0.00293 0.00293 1.86479 A42 2.21943 0.00003 0.00000 -0.00086 -0.00086 2.21858 A43 1.90246 -0.00002 0.00000 -0.00015 -0.00015 1.90231 A44 1.99485 -0.00001 0.00000 -0.00005 -0.00005 1.99480 A45 1.86425 -0.00001 0.00000 0.00016 0.00016 1.86441 A46 1.54489 -0.00007 0.00000 0.00000 0.00000 1.54489 A47 1.86179 0.00011 0.00000 0.00306 0.00306 1.86485 A48 2.21954 0.00003 0.00000 -0.00118 -0.00118 2.21836 A49 1.90254 -0.00002 0.00000 -0.00037 -0.00037 1.90217 A50 1.99491 -0.00001 0.00000 -0.00025 -0.00025 1.99466 A51 1.06130 -0.00005 0.00000 -0.00403 -0.00402 1.05728 A52 1.82263 0.00011 0.00000 0.00110 0.00110 1.82372 A53 1.82260 0.00011 0.00000 0.00107 0.00107 1.82367 A54 1.86547 -0.00006 0.00000 -0.00003 -0.00003 1.86544 A55 1.86546 -0.00006 0.00000 0.00001 0.00001 1.86547 D1 -0.00010 0.00000 0.00000 0.00027 0.00027 0.00017 D2 -2.89929 -0.00001 0.00000 -0.00060 -0.00060 -2.89989 D3 2.89917 0.00001 0.00000 0.00089 0.00089 2.90006 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D5 2.99615 0.00000 0.00000 0.00084 0.00084 2.99699 D6 -0.59870 0.00001 0.00000 -0.00164 -0.00164 -0.60034 D7 1.13896 -0.00002 0.00000 -0.00014 -0.00014 1.13882 D8 0.09818 -0.00001 0.00000 0.00019 0.00019 0.09837 D9 2.78651 0.00000 0.00000 -0.00228 -0.00228 2.78423 D10 -1.75901 -0.00003 0.00000 -0.00079 -0.00079 -1.75979 D11 -2.99626 0.00000 0.00000 -0.00051 -0.00051 -2.99676 D12 0.59888 -0.00001 0.00000 0.00106 0.00106 0.59995 D13 -1.13890 0.00002 0.00000 0.00016 0.00016 -1.13874 D14 -0.09837 0.00001 0.00000 0.00040 0.00040 -0.09797 D15 -2.78642 0.00000 0.00000 0.00197 0.00197 -2.78445 D16 1.75898 0.00003 0.00000 0.00107 0.00107 1.76006 D17 -0.56724 0.00000 0.00000 -0.00095 -0.00095 -0.56819 D18 1.53815 -0.00002 0.00000 -0.00085 -0.00085 1.53730 D19 -2.74860 0.00001 0.00000 -0.00023 -0.00022 -2.74882 D20 3.01206 -0.00001 0.00000 0.00049 0.00048 3.01255 D21 -1.16573 -0.00003 0.00000 0.00058 0.00058 -1.16515 D22 0.83070 0.00001 0.00000 0.00121 0.00121 0.83191 D23 1.22290 0.00005 0.00000 -0.00027 -0.00027 1.22263 D24 -2.95489 0.00003 0.00000 -0.00017 -0.00017 -2.95507 D25 -0.95846 0.00006 0.00000 0.00045 0.00046 -0.95800 D26 0.98630 0.00000 0.00000 0.00004 0.00004 0.98634 D27 -1.25776 0.00000 0.00000 0.00123 0.00123 -1.25652 D28 3.01902 0.00002 0.00000 0.00116 0.00116 3.02018 D29 3.11341 0.00001 0.00000 0.00023 0.00023 3.11364 D30 0.86935 0.00001 0.00000 0.00143 0.00143 0.87078 D31 -1.13706 0.00003 0.00000 0.00136 0.00136 -1.13570 D32 -1.13309 -0.00002 0.00000 0.00008 0.00008 -1.13301 D33 2.90603 -0.00002 0.00000 0.00128 0.00128 2.90731 D34 0.89962 0.00000 0.00000 0.00121 0.00121 0.90083 D35 2.74846 -0.00001 0.00000 0.00090 0.00090 2.74936 D36 -1.53830 0.00002 0.00000 0.00155 0.00155 -1.53675 D37 0.56709 0.00000 0.00000 0.00163 0.00164 0.56873 D38 -0.83057 -0.00001 0.00000 -0.00139 -0.00139 -0.83197 D39 1.16585 0.00002 0.00000 -0.00075 -0.00075 1.16511 D40 -3.01194 0.00001 0.00000 -0.00066 -0.00066 -3.01260 D41 0.95847 -0.00006 0.00000 -0.00039 -0.00039 0.95808 D42 2.95490 -0.00003 0.00000 0.00026 0.00025 2.95515 D43 -1.22289 -0.00005 0.00000 0.00034 0.00034 -1.22255 D44 -0.98634 0.00000 0.00000 -0.00007 -0.00007 -0.98641 D45 1.25773 0.00000 0.00000 -0.00129 -0.00129 1.25644 D46 -3.01905 -0.00002 0.00000 -0.00121 -0.00121 -3.02027 D47 -3.11342 -0.00001 0.00000 -0.00032 -0.00032 -3.11373 D48 -0.86935 -0.00001 0.00000 -0.00154 -0.00154 -0.87088 D49 1.13706 -0.00003 0.00000 -0.00146 -0.00146 1.13559 D50 1.13307 0.00002 0.00000 -0.00016 -0.00016 1.13292 D51 -2.90604 0.00002 0.00000 -0.00138 -0.00138 -2.90742 D52 -0.89964 0.00000 0.00000 -0.00130 -0.00130 -0.90094 D53 -1.77946 0.00005 0.00000 0.00565 0.00565 -1.77381 D54 2.48426 0.00004 0.00000 0.00543 0.00543 2.48968 D55 0.41223 0.00004 0.00000 0.00530 0.00530 0.41753 D56 0.00006 0.00000 0.00000 -0.00035 -0.00035 -0.00029 D57 -2.08965 0.00001 0.00000 -0.00019 -0.00019 -2.08985 D58 2.15945 -0.00001 0.00000 -0.00030 -0.00029 2.15916 D59 -2.15934 0.00001 0.00000 -0.00040 -0.00040 -2.15973 D60 2.03413 0.00002 0.00000 -0.00024 -0.00024 2.03390 D61 0.00005 0.00000 0.00000 -0.00034 -0.00034 -0.00029 D62 2.08979 -0.00001 0.00000 -0.00056 -0.00056 2.08923 D63 0.00008 0.00000 0.00000 -0.00040 -0.00040 -0.00033 D64 -2.03401 -0.00002 0.00000 -0.00050 -0.00050 -2.03451 D65 -0.44625 -0.00004 0.00000 -0.00522 -0.00522 -0.45147 D66 1.27608 0.00002 0.00000 -0.00526 -0.00527 1.27081 D67 1.77939 -0.00005 0.00000 -0.00513 -0.00513 1.77426 D68 -0.41230 -0.00004 0.00000 -0.00478 -0.00478 -0.41708 D69 -2.48434 -0.00004 0.00000 -0.00486 -0.00486 -2.48920 D70 0.44628 0.00004 0.00000 0.00499 0.00498 0.45126 D71 -1.27609 -0.00002 0.00000 0.00497 0.00498 -1.27111 D72 2.59171 0.00001 0.00000 0.00197 0.00196 2.59368 D73 -2.59173 -0.00001 0.00000 -0.00190 -0.00189 -2.59363 D74 -1.57957 -0.00001 0.00000 0.00217 0.00217 -1.57740 D75 -0.47983 -0.00003 0.00000 -0.00169 -0.00169 -0.48152 D76 0.47985 0.00003 0.00000 0.00165 0.00165 0.48150 D77 1.57959 0.00002 0.00000 -0.00221 -0.00221 1.57738 D78 -2.24093 -0.00002 0.00000 -0.00032 -0.00032 -2.24125 D79 1.92790 -0.00007 0.00000 -0.00079 -0.00080 1.92710 D80 -0.15945 0.00006 0.00000 0.00076 0.00076 -0.15869 D81 2.24089 0.00002 0.00000 0.00045 0.00045 2.24134 D82 -1.92796 0.00007 0.00000 0.00100 0.00100 -1.92696 D83 0.15939 -0.00006 0.00000 -0.00060 -0.00060 0.15880 D84 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D85 -1.76719 0.00010 0.00000 0.00041 0.00041 -1.76679 D86 2.00547 0.00011 0.00000 0.00347 0.00347 2.00894 D87 1.76756 -0.00010 0.00000 -0.00146 -0.00146 1.76611 D88 0.00035 0.00000 0.00000 -0.00105 -0.00105 -0.00070 D89 -2.51017 0.00001 0.00000 0.00202 0.00202 -2.50816 D90 -2.00553 -0.00011 0.00000 -0.00321 -0.00321 -2.00874 D91 2.51044 -0.00001 0.00000 -0.00281 -0.00280 2.50764 D92 -0.00008 0.00000 0.00000 0.00026 0.00026 0.00018 D93 -1.90748 -0.00008 0.00000 -0.00184 -0.00184 -1.90932 D94 0.09969 -0.00005 0.00000 -0.00069 -0.00069 0.09900 D95 2.69890 -0.00004 0.00000 -0.00251 -0.00251 2.69639 D96 1.90748 0.00008 0.00000 0.00186 0.00186 1.90935 D97 -0.09955 0.00005 0.00000 0.00027 0.00027 -0.09928 D98 -2.69915 0.00005 0.00000 0.00326 0.00326 -2.69588 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009824 0.001800 NO RMS Displacement 0.001862 0.001200 NO Predicted change in Energy=-2.793849D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.297879 0.378360 0.045751 2 6 0 -3.298186 -1.029430 0.045201 3 6 0 -2.356093 -1.690732 0.818207 4 6 0 -2.355286 1.038548 0.819177 5 1 0 -3.863437 0.919217 -0.710564 6 1 0 -3.863988 -1.569437 -0.711546 7 1 0 -2.254546 -2.770949 0.723852 8 1 0 -2.253389 2.118823 0.725829 9 6 0 -1.907520 0.452378 2.142663 10 1 0 -0.924222 0.856674 2.406924 11 1 0 -2.595921 0.815098 2.918593 12 6 0 -1.907764 -1.105817 2.142025 13 1 0 -2.596032 -1.468948 2.917888 14 1 0 -0.924513 -1.510648 2.405673 15 6 0 1.251091 -0.326550 1.038299 16 6 0 -0.439196 -1.020363 -0.296864 17 6 0 -0.439190 0.368828 -0.296162 18 1 0 2.328137 -0.326589 0.824786 19 1 0 -0.718950 -1.669999 -1.109411 20 1 0 -0.718419 1.019111 -1.108394 21 1 0 1.082365 -0.327050 2.123916 22 8 0 0.643423 -1.474082 0.452883 23 8 0 0.643674 0.821619 0.453926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407790 0.000000 3 C 2.400997 1.386505 0.000000 4 C 1.386548 2.400965 2.729280 0.000000 5 H 1.088299 2.165160 3.379506 2.151480 0.000000 6 H 2.165154 1.088304 2.151419 3.379479 2.488654 7 H 3.386224 2.140710 1.089075 3.812021 4.273571 8 H 2.140719 3.386200 3.812058 1.089078 2.468711 9 C 2.517065 2.920455 2.558968 1.515159 3.490624 10 H 3.382036 3.843284 3.326191 2.145219 4.285047 11 H 2.989432 3.485949 3.278463 2.124943 3.845545 12 C 2.920541 2.517097 1.515129 2.559004 4.007827 13 H 3.486303 2.989738 2.124952 3.278733 4.524966 14 H 3.843234 3.381970 2.145204 3.326031 4.924678 15 C 4.709053 4.709162 3.862798 3.862314 5.546968 16 C 3.200918 2.879394 2.316737 3.025899 3.957088 17 C 2.879079 3.200861 3.026239 2.316017 3.492868 18 H 5.723277 5.723395 4.878826 4.878328 6.499610 19 H 3.490136 2.897571 2.529107 3.705844 4.092789 20 H 2.897624 3.490343 3.706348 2.528882 3.171653 21 H 4.899276 4.899349 3.922690 3.922327 5.835102 22 O 4.373917 3.987505 3.029438 3.929343 5.233858 23 O 3.987346 4.373980 3.929785 3.028900 4.656137 6 7 8 9 10 6 H 0.000000 7 H 2.468664 0.000000 8 H 4.273562 4.889773 0.000000 9 C 4.007744 3.538826 2.214517 0.000000 10 H 4.924743 4.214516 2.487124 1.095520 0.000000 11 H 4.524589 4.218194 2.573954 1.098876 1.748746 12 C 3.490648 2.214529 3.538837 1.558195 2.211085 13 H 3.845856 2.574027 4.218368 2.183235 2.909390 14 H 4.284976 2.487141 4.214362 2.211096 2.367322 15 C 5.547140 4.285261 4.284725 3.435574 2.829335 16 C 3.493228 2.720645 3.767185 3.205656 3.327008 17 C 3.957102 3.767512 2.719976 2.847954 2.789252 18 H 6.499801 5.194812 5.194248 4.503818 3.805405 19 H 3.171700 2.632680 4.480824 4.061178 4.334838 20 H 4.093003 4.481224 2.632466 3.507780 3.525082 21 H 5.835219 4.366669 4.366256 3.089865 2.346845 22 O 4.656365 3.186458 4.623309 3.615786 3.421725 23 O 5.233975 4.623753 3.185851 3.081682 2.504741 11 12 13 14 15 11 H 0.000000 12 C 2.183239 0.000000 13 H 2.284046 1.098882 0.000000 14 H 2.909602 1.095528 1.748737 0.000000 15 C 4.431519 3.435670 4.431510 2.829320 0.000000 16 C 4.284803 2.848187 3.897153 2.789196 2.262987 17 C 3.896831 3.205626 4.284800 3.326842 2.263048 18 H 5.471181 4.503906 5.471152 3.805382 1.098006 19 H 5.091517 3.507622 4.447808 3.524693 3.209139 20 H 4.447838 4.061414 5.091839 4.334838 3.209060 21 H 3.932657 3.089931 3.932547 2.346881 1.098651 22 O 4.670483 3.081780 4.070669 2.504625 1.424361 23 O 4.070578 3.615871 4.670493 3.421695 1.424338 16 17 18 19 20 16 C 0.000000 17 C 1.389190 0.000000 18 H 3.065544 3.065653 0.000000 19 H 1.077275 2.212793 3.851053 0.000000 20 H 2.212691 1.077292 3.850922 2.689110 0.000000 21 H 2.942109 2.942134 1.799914 3.937341 3.937360 22 O 1.392855 2.264825 2.072032 2.082115 3.241637 23 O 2.264771 1.392927 2.072036 3.241747 2.082101 21 22 23 21 H 0.000000 22 O 2.073814 0.000000 23 O 2.073827 2.295701 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 -2.110093 0.704251 -0.725594 2 6 0 -2.110299 -0.703539 -0.725920 3 6 0 -1.194589 -1.364653 0.078319 4 6 0 -1.193974 1.364627 0.078860 5 1 0 -2.650032 1.244948 -1.500519 6 1 0 -2.650406 -1.243707 -1.501103 7 1 0 -1.089876 -2.444880 -0.012401 8 1 0 -1.089070 2.444893 -0.011203 9 6 0 -0.790755 0.778703 1.416699 10 1 0 0.183116 1.183105 1.713680 11 1 0 -1.504781 1.141507 2.169075 12 6 0 -0.790887 -0.779491 1.416313 13 1 0 -1.504736 -1.142539 2.168748 14 1 0 0.183005 -1.184216 1.712815 15 6 0 2.403120 -0.000205 0.418884 16 6 0 0.758543 -0.694346 -0.972031 17 6 0 0.758445 0.694845 -0.971561 18 1 0 3.486713 -0.000211 0.241567 19 1 0 0.506201 -1.344134 -1.793384 20 1 0 0.506540 1.344976 -1.792799 21 1 0 2.198125 -0.000537 1.498240 22 8 0 1.815467 -1.147872 -0.186367 23 8 0 1.815551 1.147828 -0.185699 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100634 1.0129581 0.9488548 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5603971681 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Exo\ts_pm6_to_b3lyp_calc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000160 0.000345 0.000038 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668679 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041570 0.000054043 0.000007569 2 6 0.000024905 -0.000051676 0.000001915 3 6 -0.000093105 0.000007894 0.000020922 4 6 -0.000115107 -0.000012580 0.000025606 5 1 -0.000004665 0.000004740 0.000007779 6 1 -0.000005188 -0.000004123 0.000008483 7 1 0.000025400 0.000005306 -0.000012577 8 1 0.000031190 -0.000006326 -0.000015618 9 6 0.000006787 0.000002929 -0.000039314 10 1 -0.000002023 -0.000010210 0.000048097 11 1 -0.000012513 0.000000573 -0.000006237 12 6 0.000005892 -0.000001578 -0.000032011 13 1 -0.000011605 -0.000000101 -0.000006546 14 1 -0.000004980 0.000010584 0.000045529 15 6 0.000095743 0.000001187 -0.000003469 16 6 0.000038832 0.000129873 -0.000029068 17 6 0.000069681 -0.000132488 -0.000039950 18 1 -0.000003183 0.000001146 -0.000014793 19 1 -0.000019772 -0.000017952 0.000028628 20 1 -0.000026747 0.000017624 0.000034906 21 1 -0.000016604 0.000000108 0.000010611 22 8 -0.000009679 -0.000069507 -0.000021679 23 8 -0.000014827 0.000070533 -0.000018783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132488 RMS 0.000039737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050009 RMS 0.000012966 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04019 0.00054 0.00104 0.00209 0.00370 Eigenvalues --- 0.00462 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02290 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03319 0.03725 Eigenvalues --- 0.04103 0.04284 0.04725 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05478 0.06161 0.06462 Eigenvalues --- 0.08226 0.08322 0.08875 0.09331 0.11184 Eigenvalues --- 0.11771 0.12150 0.12714 0.15477 0.16191 Eigenvalues --- 0.16905 0.18892 0.23026 0.23903 0.25515 Eigenvalues --- 0.26022 0.27565 0.28223 0.29801 0.30386 Eigenvalues --- 0.30981 0.32063 0.33287 0.33982 0.35162 Eigenvalues --- 0.35184 0.36041 0.36145 0.38801 0.38923 Eigenvalues --- 0.40704 0.40977 0.43195 Eigenvectors required to have negative eigenvalues: R8 R11 D89 D91 D95 1 -0.56931 -0.56394 0.17058 -0.16800 -0.14720 D98 R23 D87 D85 D12 1 0.14477 0.13202 0.11954 -0.11609 0.10553 RFO step: Lambda0=2.273958663D-07 Lambda=-1.08357441D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00133237 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66028 R2 2.62020 -0.00005 0.00000 -0.00005 -0.00005 2.62015 R3 2.05659 0.00000 0.00000 0.00002 0.00002 2.05660 R4 2.62012 -0.00003 0.00000 0.00040 0.00040 2.62051 R5 2.05660 0.00000 0.00000 -0.00003 -0.00003 2.05657 R6 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R7 2.86318 -0.00001 0.00000 0.00010 0.00010 2.86328 R8 4.37800 0.00004 0.00000 -0.00524 -0.00524 4.37276 R9 2.05806 0.00000 0.00000 -0.00003 -0.00003 2.05803 R10 2.86324 -0.00001 0.00000 -0.00022 -0.00022 2.86302 R11 4.37664 0.00005 0.00000 0.00198 0.00198 4.37862 R12 2.07023 0.00002 0.00000 0.00007 0.00007 2.07030 R13 2.07657 0.00000 0.00000 0.00005 0.00005 2.07663 R14 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R15 4.43489 0.00001 0.00000 0.00924 0.00924 4.44413 R16 2.07659 0.00000 0.00000 -0.00001 -0.00001 2.07658 R17 2.07025 0.00002 0.00000 -0.00001 -0.00001 2.07023 R18 4.43496 0.00002 0.00000 0.00944 0.00944 4.44440 R19 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 R20 2.07615 0.00005 0.00000 0.00000 0.00000 2.07615 R21 2.69165 0.00004 0.00000 0.00021 0.00021 2.69186 R22 2.69161 0.00003 0.00000 0.00046 0.00046 2.69207 R23 2.62519 -0.00005 0.00000 0.00004 0.00004 2.62523 R24 2.03576 -0.00001 0.00000 0.00006 0.00006 2.03582 R25 2.63211 0.00002 0.00000 0.00043 0.00043 2.63255 R26 2.03579 -0.00001 0.00000 -0.00011 -0.00011 2.03568 R27 2.63225 0.00002 0.00000 -0.00034 -0.00034 2.63192 A1 2.06747 0.00000 0.00000 0.00015 0.00015 2.06762 A2 2.09046 0.00000 0.00000 0.00004 0.00004 2.09051 A3 2.09937 0.00000 0.00000 -0.00008 -0.00008 2.09929 A4 2.06757 -0.00001 0.00000 -0.00038 -0.00038 2.06719 A5 2.09045 0.00001 0.00000 0.00012 0.00013 2.09057 A6 2.09932 0.00000 0.00000 0.00016 0.00016 2.09948 A7 2.08074 0.00000 0.00000 0.00001 0.00001 2.08075 A8 2.09908 0.00000 0.00000 -0.00072 -0.00072 2.09836 A9 1.72729 0.00000 0.00000 0.00066 0.00066 1.72795 A10 2.01642 0.00000 0.00000 -0.00014 -0.00014 2.01627 A11 1.73976 -0.00001 0.00000 -0.00046 -0.00046 1.73930 A12 1.63484 0.00000 0.00000 0.00171 0.00171 1.63655 A13 2.08069 0.00000 0.00000 0.00028 0.00028 2.08097 A14 2.09895 0.00000 0.00000 0.00004 0.00004 2.09899 A15 1.72755 0.00000 0.00000 -0.00078 -0.00078 1.72677 A16 2.01636 0.00000 0.00000 0.00020 0.00020 2.01656 A17 1.73975 -0.00001 0.00000 -0.00051 -0.00051 1.73924 A18 1.63513 0.00000 0.00000 0.00012 0.00012 1.63525 A19 1.91047 0.00001 0.00000 0.00064 0.00064 1.91111 A20 1.87964 -0.00001 0.00000 -0.00012 -0.00012 1.87951 A21 1.96759 0.00000 0.00000 -0.00010 -0.00010 1.96749 A22 1.84434 0.00000 0.00000 -0.00016 -0.00016 1.84417 A23 1.94904 -0.00001 0.00000 -0.00013 -0.00013 1.94890 A24 1.90739 0.00000 0.00000 -0.00013 -0.00013 1.90726 A25 2.15579 0.00001 0.00000 0.00033 0.00033 2.15612 A26 1.96758 0.00000 0.00000 -0.00001 -0.00001 1.96757 A27 1.87968 -0.00001 0.00000 -0.00040 -0.00040 1.87928 A28 1.91048 0.00001 0.00000 0.00064 0.00065 1.91113 A29 1.90738 0.00000 0.00000 -0.00008 -0.00008 1.90730 A30 1.94904 -0.00001 0.00000 -0.00018 -0.00018 1.94886 A31 1.84431 0.00000 0.00000 0.00001 0.00001 1.84432 A32 2.15583 0.00001 0.00000 -0.00010 -0.00011 2.15572 A33 1.92068 0.00002 0.00000 0.00021 0.00021 1.92089 A34 1.91615 0.00000 0.00000 0.00008 0.00008 1.91623 A35 1.91619 0.00000 0.00000 -0.00011 -0.00011 1.91607 A36 1.91797 -0.00001 0.00000 0.00003 0.00003 1.91800 A37 1.91801 -0.00001 0.00000 -0.00022 -0.00022 1.91780 A38 1.87431 0.00000 0.00000 0.00001 0.00001 1.87433 A39 1.86410 0.00000 0.00000 0.00086 0.00086 1.86497 A40 1.54447 -0.00002 0.00000 0.00067 0.00067 1.54514 A41 1.86479 0.00000 0.00000 0.00091 0.00091 1.86571 A42 2.21858 0.00001 0.00000 -0.00063 -0.00064 2.21794 A43 1.90231 0.00002 0.00000 -0.00029 -0.00029 1.90202 A44 1.99480 -0.00002 0.00000 -0.00057 -0.00058 1.99422 A45 1.86441 0.00000 0.00000 -0.00075 -0.00075 1.86366 A46 1.54489 -0.00002 0.00000 -0.00170 -0.00170 1.54319 A47 1.86485 0.00000 0.00000 0.00053 0.00053 1.86538 A48 2.21836 0.00001 0.00000 0.00057 0.00057 2.21893 A49 1.90217 0.00002 0.00000 0.00049 0.00049 1.90265 A50 1.99466 -0.00002 0.00000 0.00019 0.00019 1.99485 A51 1.05728 -0.00001 0.00000 -0.00263 -0.00262 1.05465 A52 1.82372 0.00001 0.00000 -0.00051 -0.00051 1.82321 A53 1.82367 0.00001 0.00000 -0.00014 -0.00014 1.82353 A54 1.86544 -0.00001 0.00000 0.00009 0.00009 1.86553 A55 1.86547 -0.00002 0.00000 -0.00005 -0.00005 1.86541 D1 0.00017 0.00000 0.00000 -0.00096 -0.00097 -0.00079 D2 -2.89989 0.00000 0.00000 -0.00055 -0.00055 -2.90044 D3 2.90006 0.00000 0.00000 -0.00042 -0.00042 2.89964 D4 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 2.99699 -0.00001 0.00000 -0.00117 -0.00117 2.99582 D6 -0.60034 0.00000 0.00000 0.00017 0.00017 -0.60017 D7 1.13882 0.00000 0.00000 -0.00016 -0.00016 1.13866 D8 0.09837 -0.00001 0.00000 -0.00173 -0.00173 0.09664 D9 2.78423 0.00000 0.00000 -0.00040 -0.00040 2.78383 D10 -1.75979 0.00000 0.00000 -0.00073 -0.00073 -1.76052 D11 -2.99676 0.00001 0.00000 -0.00008 -0.00008 -2.99684 D12 0.59995 0.00000 0.00000 0.00205 0.00205 0.60200 D13 -1.13874 0.00000 0.00000 -0.00020 -0.00020 -1.13894 D14 -0.09797 0.00001 0.00000 -0.00050 -0.00050 -0.09847 D15 -2.78445 0.00000 0.00000 0.00163 0.00163 -2.78281 D16 1.76006 0.00000 0.00000 -0.00062 -0.00062 1.75943 D17 -0.56819 0.00000 0.00000 -0.00246 -0.00246 -0.57064 D18 1.53730 0.00000 0.00000 -0.00283 -0.00283 1.53447 D19 -2.74882 0.00000 0.00000 -0.00270 -0.00270 -2.75152 D20 3.01255 -0.00001 0.00000 -0.00044 -0.00045 3.01210 D21 -1.16515 -0.00001 0.00000 -0.00082 -0.00082 -1.16597 D22 0.83191 -0.00001 0.00000 -0.00069 -0.00069 0.83122 D23 1.22263 0.00000 0.00000 -0.00077 -0.00077 1.22186 D24 -2.95507 0.00000 0.00000 -0.00115 -0.00115 -2.95622 D25 -0.95800 0.00000 0.00000 -0.00102 -0.00102 -0.95902 D26 0.98634 0.00000 0.00000 0.00030 0.00030 0.98664 D27 -1.25652 0.00000 0.00000 0.00055 0.00055 -1.25597 D28 3.02018 0.00002 0.00000 0.00083 0.00084 3.02102 D29 3.11364 0.00000 0.00000 0.00037 0.00037 3.11401 D30 0.87078 -0.00001 0.00000 0.00062 0.00062 0.87140 D31 -1.13570 0.00002 0.00000 0.00091 0.00091 -1.13479 D32 -1.13301 0.00000 0.00000 0.00054 0.00054 -1.13248 D33 2.90731 0.00000 0.00000 0.00079 0.00079 2.90810 D34 0.90083 0.00002 0.00000 0.00107 0.00107 0.90190 D35 2.74936 0.00000 0.00000 -0.00041 -0.00041 2.74895 D36 -1.53675 0.00000 0.00000 -0.00034 -0.00034 -1.53709 D37 0.56873 0.00000 0.00000 -0.00065 -0.00065 0.56808 D38 -0.83197 0.00001 0.00000 0.00090 0.00090 -0.83107 D39 1.16511 0.00001 0.00000 0.00097 0.00097 1.16608 D40 -3.01260 0.00001 0.00000 0.00066 0.00066 -3.01193 D41 0.95808 0.00000 0.00000 0.00043 0.00043 0.95850 D42 2.95515 0.00000 0.00000 0.00050 0.00050 2.95565 D43 -1.22255 0.00000 0.00000 0.00019 0.00019 -1.22236 D44 -0.98641 0.00000 0.00000 0.00003 0.00003 -0.98638 D45 1.25644 0.00000 0.00000 -0.00013 -0.00013 1.25631 D46 -3.02027 -0.00002 0.00000 -0.00042 -0.00042 -3.02069 D47 -3.11373 0.00000 0.00000 0.00012 0.00012 -3.11361 D48 -0.87088 0.00001 0.00000 -0.00004 -0.00004 -0.87093 D49 1.13559 -0.00002 0.00000 -0.00033 -0.00033 1.13527 D50 1.13292 0.00000 0.00000 -0.00003 -0.00003 1.13289 D51 -2.90742 0.00001 0.00000 -0.00020 -0.00020 -2.90762 D52 -0.90094 -0.00002 0.00000 -0.00048 -0.00048 -0.90142 D53 -1.77381 0.00001 0.00000 0.00217 0.00217 -1.77165 D54 2.48968 0.00001 0.00000 0.00209 0.00209 2.49177 D55 0.41753 0.00001 0.00000 0.00241 0.00241 0.41995 D56 -0.00029 0.00000 0.00000 0.00167 0.00167 0.00138 D57 -2.08985 0.00001 0.00000 0.00223 0.00223 -2.08761 D58 2.15916 0.00001 0.00000 0.00238 0.00238 2.16153 D59 -2.15973 -0.00001 0.00000 0.00100 0.00100 -2.15873 D60 2.03390 0.00000 0.00000 0.00157 0.00157 2.03546 D61 -0.00029 0.00000 0.00000 0.00171 0.00171 0.00142 D62 2.08923 -0.00001 0.00000 0.00136 0.00136 2.09059 D63 -0.00033 0.00000 0.00000 0.00192 0.00192 0.00160 D64 -2.03451 0.00000 0.00000 0.00207 0.00207 -2.03244 D65 -0.45147 -0.00001 0.00000 -0.00314 -0.00314 -0.45461 D66 1.27081 -0.00001 0.00000 -0.00349 -0.00349 1.26732 D67 1.77426 -0.00001 0.00000 -0.00469 -0.00469 1.76958 D68 -0.41708 -0.00001 0.00000 -0.00502 -0.00502 -0.42210 D69 -2.48920 -0.00001 0.00000 -0.00483 -0.00483 -2.49403 D70 0.45126 0.00001 0.00000 0.00430 0.00430 0.45556 D71 -1.27111 0.00001 0.00000 0.00528 0.00528 -1.26583 D72 2.59368 0.00000 0.00000 0.00126 0.00126 2.59494 D73 -2.59363 0.00000 0.00000 -0.00158 -0.00158 -2.59521 D74 -1.57740 0.00001 0.00000 0.00151 0.00151 -1.57589 D75 -0.48152 0.00001 0.00000 -0.00134 -0.00134 -0.48286 D76 0.48150 -0.00001 0.00000 0.00141 0.00141 0.48291 D77 1.57738 -0.00001 0.00000 -0.00143 -0.00143 1.57594 D78 -2.24125 0.00000 0.00000 0.00110 0.00110 -2.24015 D79 1.92710 -0.00002 0.00000 0.00078 0.00078 1.92788 D80 -0.15869 0.00000 0.00000 0.00102 0.00102 -0.15767 D81 2.24134 0.00000 0.00000 -0.00159 -0.00159 2.23975 D82 -1.92696 0.00002 0.00000 -0.00154 -0.00154 -1.92851 D83 0.15880 -0.00001 0.00000 -0.00163 -0.00163 0.15717 D84 0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00006 D85 -1.76679 0.00002 0.00000 0.00255 0.00255 -1.76424 D86 2.00894 0.00000 0.00000 0.00038 0.00038 2.00932 D87 1.76611 -0.00002 0.00000 0.00124 0.00124 1.76735 D88 -0.00070 0.00000 0.00000 0.00387 0.00387 0.00317 D89 -2.50816 -0.00001 0.00000 0.00170 0.00170 -2.50645 D90 -2.00874 -0.00001 0.00000 -0.00146 -0.00146 -2.01020 D91 2.50764 0.00002 0.00000 0.00117 0.00117 2.50881 D92 0.00018 0.00000 0.00000 -0.00099 -0.00099 -0.00082 D93 -1.90932 -0.00001 0.00000 -0.00137 -0.00137 -1.91068 D94 0.09900 0.00000 0.00000 -0.00002 -0.00002 0.09898 D95 2.69639 0.00002 0.00000 -0.00238 -0.00238 2.69400 D96 1.90935 0.00001 0.00000 0.00125 0.00125 1.91060 D97 -0.09928 0.00000 0.00000 0.00161 0.00161 -0.09767 D98 -2.69588 -0.00002 0.00000 -0.00038 -0.00038 -2.69627 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007175 0.001800 NO RMS Displacement 0.001332 0.001200 NO Predicted change in Energy=-4.280874D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.297682 0.378262 0.045617 2 6 0 -3.297508 -1.029497 0.044796 3 6 0 -2.354644 -1.690260 0.817697 4 6 0 -2.355949 1.038797 0.819748 5 1 0 -3.863303 0.919117 -0.710665 6 1 0 -3.862968 -1.569662 -0.712073 7 1 0 -2.252476 -2.770426 0.723426 8 1 0 -2.253510 2.118970 0.725983 9 6 0 -1.908668 0.452690 2.143294 10 1 0 -0.925544 0.856818 2.408608 11 1 0 -2.597616 0.815237 2.918861 12 6 0 -1.908950 -1.105467 2.142520 13 1 0 -2.599243 -1.468563 2.916596 14 1 0 -0.926366 -1.510159 2.408826 15 6 0 1.252767 -0.327058 1.036885 16 6 0 -0.439946 -1.020704 -0.295882 17 6 0 -0.438882 0.368509 -0.295760 18 1 0 2.329349 -0.327211 0.821047 19 1 0 -0.719197 -1.669942 -1.108966 20 1 0 -0.719485 1.019123 -1.107176 21 1 0 1.086161 -0.327253 2.122832 22 8 0 0.643585 -1.474629 0.452848 23 8 0 0.644234 0.821370 0.453591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407759 0.000000 3 C 2.400877 1.386715 0.000000 4 C 1.386523 2.401025 2.729058 0.000000 5 H 1.088308 2.165165 3.379467 2.151418 0.000000 6 H 2.165191 1.088290 2.151693 3.379592 2.488780 7 H 3.386166 2.140903 1.089075 3.811846 4.273653 8 H 2.140854 3.386265 3.811676 1.089063 2.468813 9 C 2.516972 2.920522 2.558972 1.515044 3.490449 10 H 3.382275 3.843436 3.325797 2.145613 4.285344 11 H 2.989409 3.486135 3.278938 2.124772 3.845284 12 C 2.920108 2.516805 1.515183 2.558790 4.007381 13 H 3.484408 2.987907 2.124701 3.277624 4.522819 14 H 3.843700 3.382601 2.145718 3.326568 4.925262 15 C 4.710274 4.709847 3.862613 3.864653 5.548068 16 C 3.200060 2.877811 2.313964 3.026094 3.956554 17 C 2.879127 3.200334 3.024642 2.317065 3.493132 18 H 5.723851 5.723398 4.878289 4.880369 6.499878 19 H 3.489525 2.896380 2.527277 3.706232 4.092343 20 H 2.895987 3.488564 3.704003 2.528129 3.170302 21 H 4.902107 4.901830 3.924322 3.925844 5.837751 22 O 4.374086 3.987086 3.028033 3.930538 5.234101 23 O 3.987668 4.373803 3.928630 3.030255 4.656494 6 7 8 9 10 6 H 0.000000 7 H 2.469044 0.000000 8 H 4.273683 4.889397 0.000000 9 C 4.007782 3.538744 2.214538 0.000000 10 H 4.924928 4.213963 2.487519 1.095557 0.000000 11 H 4.524659 4.218534 2.574265 1.098905 1.748689 12 C 3.490324 2.214481 3.538685 1.558157 2.210985 13 H 3.843756 2.573924 4.217666 2.183140 2.909762 14 H 4.285695 2.487451 4.214718 2.210928 2.366977 15 C 5.547402 4.284278 4.286455 3.439015 2.833412 16 C 3.491654 2.717680 3.767064 3.205872 3.327936 17 C 3.956537 3.765737 2.720468 2.848920 2.790858 18 H 6.499149 5.193453 5.195713 4.507480 3.810066 19 H 3.170311 2.630527 4.480737 4.061724 4.335944 20 H 4.091381 4.479045 2.631230 3.507215 3.525555 21 H 5.837306 4.367371 4.369050 3.094792 2.351733 22 O 4.655651 3.184253 4.624037 3.617480 3.423858 23 O 5.233610 4.622201 3.186673 3.083559 2.507499 11 12 13 14 15 11 H 0.000000 12 C 2.183133 0.000000 13 H 2.283802 1.098879 0.000000 14 H 2.908724 1.095521 1.748736 0.000000 15 C 4.435326 3.438722 4.435575 2.833827 0.000000 16 C 4.284949 2.847975 3.896557 2.791347 2.263336 17 C 3.897882 3.206075 4.285000 3.328937 2.263059 18 H 5.475491 4.507234 5.475859 3.810524 1.098005 19 H 5.091950 3.508034 4.447501 3.527508 3.208840 20 H 4.447237 4.060694 5.090463 4.336166 3.209202 21 H 3.938167 3.094624 3.938890 2.351877 1.098652 22 O 4.672268 3.083295 4.072594 2.508358 1.424473 23 O 4.072737 3.617172 4.672294 3.424290 1.424581 16 17 18 19 20 16 C 0.000000 17 C 1.389213 0.000000 18 H 3.065528 3.065026 0.000000 19 H 1.077310 2.212501 3.849872 0.000000 20 H 2.212969 1.077233 3.850460 2.689065 0.000000 21 H 2.942797 2.942691 1.800045 3.937848 3.937770 22 O 1.393084 2.264797 2.072183 2.081966 3.241979 23 O 2.265037 1.392750 2.072167 3.241476 2.082025 21 22 23 21 H 0.000000 22 O 2.073931 0.000000 23 O 2.073885 2.296000 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 -2.109974 0.702387 -0.727543 2 6 0 -2.109149 -0.705371 -0.726148 3 6 0 -1.192725 -1.364465 0.079296 4 6 0 -1.195307 1.364591 0.077016 5 1 0 -2.649881 1.241786 -1.503406 6 1 0 -2.648397 -1.246993 -1.500894 7 1 0 -1.086944 -2.444726 -0.009762 8 1 0 -1.090227 2.444668 -0.014920 9 6 0 -0.792874 0.780763 1.415878 10 1 0 0.180517 1.185790 1.713718 11 1 0 -1.507868 1.144174 2.167083 12 6 0 -0.792440 -0.777393 1.417541 13 1 0 -1.508407 -1.139627 2.168350 14 1 0 0.180734 -1.181184 1.717625 15 6 0 2.404583 0.000863 0.418458 16 6 0 0.758312 -0.695692 -0.969812 17 6 0 0.758757 0.693519 -0.971836 18 1 0 3.487861 0.000908 0.239225 19 1 0 0.507061 -1.346331 -1.790871 20 1 0 0.505524 1.342732 -1.793315 21 1 0 2.201274 0.002273 1.498134 22 8 0 1.816049 -1.147916 -0.184084 23 8 0 1.815658 1.148081 -0.186925 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100592 1.0126710 0.9486046 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5194419976 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Exo\ts_pm6_to_b3lyp_calc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000716 0.000195 -0.000168 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668838 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041736 -0.000017281 -0.000013800 2 6 0.000038629 0.000005058 0.000005490 3 6 -0.000038702 0.000021411 0.000012725 4 6 0.000059127 0.000004084 -0.000012908 5 1 -0.000001545 -0.000002208 0.000000916 6 1 0.000001831 -0.000000535 -0.000002828 7 1 0.000011525 0.000002296 -0.000012680 8 1 -0.000015507 0.000002714 0.000003744 9 6 -0.000007762 0.000002122 0.000027537 10 1 0.000003336 0.000004844 -0.000015180 11 1 0.000004491 -0.000002839 -0.000000321 12 6 -0.000005404 -0.000009241 -0.000003917 13 1 0.000002543 0.000000863 0.000002792 14 1 0.000017646 -0.000006993 -0.000006084 15 6 -0.000045179 -0.000004861 -0.000039484 16 6 0.000070812 -0.000022747 -0.000010516 17 6 -0.000072276 0.000033558 0.000037522 18 1 -0.000000879 -0.000005293 -0.000004036 19 1 -0.000015308 -0.000003061 0.000014499 20 1 0.000019390 0.000003019 -0.000015897 21 1 -0.000012448 0.000000123 -0.000000639 22 8 -0.000001339 0.000049949 0.000022028 23 8 0.000028754 -0.000054983 0.000011037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072276 RMS 0.000023183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048497 RMS 0.000007852 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03921 0.00066 0.00120 0.00212 0.00370 Eigenvalues --- 0.00511 0.01368 0.01412 0.01474 0.01492 Eigenvalues --- 0.01795 0.01979 0.02292 0.02353 0.02512 Eigenvalues --- 0.02901 0.03109 0.03312 0.03322 0.03726 Eigenvalues --- 0.04110 0.04285 0.04726 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05464 0.06153 0.06462 Eigenvalues --- 0.08226 0.08330 0.08875 0.09337 0.11185 Eigenvalues --- 0.11771 0.12151 0.12715 0.15479 0.16200 Eigenvalues --- 0.16906 0.18893 0.23009 0.23905 0.25518 Eigenvalues --- 0.26021 0.27564 0.28224 0.29803 0.30386 Eigenvalues --- 0.30981 0.32065 0.33288 0.33981 0.35162 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38923 Eigenvalues --- 0.40710 0.40976 0.43197 Eigenvectors required to have negative eigenvalues: R8 R11 D89 D91 D95 1 -0.56976 -0.56024 0.17352 -0.16969 -0.15009 D98 R23 D87 D85 D12 1 0.14642 0.13145 0.11837 -0.11366 0.10703 RFO step: Lambda0=8.845377954D-09 Lambda=-4.81420920D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00078527 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66028 -0.00001 0.00000 -0.00001 -0.00001 2.66027 R2 2.62015 0.00003 0.00000 0.00035 0.00035 2.62050 R3 2.05660 0.00000 0.00000 -0.00003 -0.00003 2.05657 R4 2.62051 -0.00002 0.00000 -0.00038 -0.00038 2.62013 R5 2.05657 0.00000 0.00000 0.00003 0.00003 2.05660 R6 2.05805 0.00000 0.00000 -0.00002 -0.00002 2.05803 R7 2.86328 -0.00001 0.00000 -0.00026 -0.00026 2.86302 R8 4.37276 -0.00001 0.00000 0.00566 0.00566 4.37842 R9 2.05803 0.00000 0.00000 0.00002 0.00002 2.05805 R10 2.86302 0.00001 0.00000 0.00026 0.00026 2.86328 R11 4.37862 -0.00002 0.00000 -0.00558 -0.00558 4.37304 R12 2.07030 0.00000 0.00000 -0.00005 -0.00005 2.07025 R13 2.07663 0.00000 0.00000 -0.00005 -0.00005 2.07658 R14 2.94449 0.00000 0.00000 0.00003 0.00003 2.94452 R15 4.44413 0.00000 0.00000 0.00137 0.00137 4.44551 R16 2.07658 0.00000 0.00000 0.00005 0.00005 2.07663 R17 2.07023 0.00000 0.00000 0.00009 0.00009 2.07032 R18 4.44440 -0.00001 0.00000 0.00128 0.00128 4.44568 R19 2.07493 0.00000 0.00000 0.00002 0.00002 2.07495 R20 2.07615 0.00000 0.00000 -0.00001 -0.00001 2.07614 R21 2.69186 -0.00005 0.00000 0.00009 0.00009 2.69195 R22 2.69207 -0.00004 0.00000 -0.00030 -0.00030 2.69177 R23 2.62523 0.00000 0.00000 0.00000 0.00000 2.62523 R24 2.03582 -0.00001 0.00000 -0.00015 -0.00015 2.03567 R25 2.63255 -0.00002 0.00000 -0.00065 -0.00065 2.63189 R26 2.03568 0.00001 0.00000 0.00014 0.00014 2.03582 R27 2.63192 -0.00001 0.00000 0.00060 0.00060 2.63251 A1 2.06762 -0.00001 0.00000 -0.00043 -0.00043 2.06719 A2 2.09051 0.00001 0.00000 0.00007 0.00007 2.09057 A3 2.09929 0.00001 0.00000 0.00018 0.00018 2.09947 A4 2.06719 0.00001 0.00000 0.00042 0.00042 2.06761 A5 2.09057 -0.00001 0.00000 -0.00006 -0.00006 2.09051 A6 2.09948 -0.00001 0.00000 -0.00019 -0.00019 2.09930 A7 2.08075 0.00000 0.00000 0.00020 0.00020 2.08095 A8 2.09836 0.00001 0.00000 0.00063 0.00063 2.09899 A9 1.72795 0.00000 0.00000 -0.00118 -0.00118 1.72677 A10 2.01627 0.00000 0.00000 0.00030 0.00030 2.01657 A11 1.73930 -0.00001 0.00000 -0.00018 -0.00018 1.73912 A12 1.63655 0.00000 0.00000 -0.00119 -0.00119 1.63536 A13 2.08097 0.00000 0.00000 -0.00024 -0.00024 2.08072 A14 2.09899 0.00000 0.00000 -0.00054 -0.00055 2.09845 A15 1.72677 0.00000 0.00000 0.00110 0.00110 1.72787 A16 2.01656 0.00000 0.00000 -0.00025 -0.00026 2.01630 A17 1.73924 0.00001 0.00000 0.00004 0.00004 1.73928 A18 1.63525 0.00000 0.00000 0.00121 0.00121 1.63646 A19 1.91111 -0.00001 0.00000 0.00000 0.00000 1.91111 A20 1.87951 0.00000 0.00000 -0.00019 -0.00019 1.87932 A21 1.96749 0.00000 0.00000 0.00006 0.00005 1.96754 A22 1.84417 0.00000 0.00000 0.00013 0.00013 1.84431 A23 1.94890 0.00000 0.00000 -0.00003 -0.00003 1.94888 A24 1.90726 0.00000 0.00000 0.00003 0.00003 1.90729 A25 2.15612 -0.00001 0.00000 -0.00018 -0.00018 2.15594 A26 1.96757 0.00000 0.00000 -0.00008 -0.00008 1.96749 A27 1.87928 0.00000 0.00000 0.00020 0.00020 1.87948 A28 1.91113 0.00000 0.00000 0.00004 0.00004 1.91116 A29 1.90730 0.00000 0.00000 -0.00005 -0.00005 1.90725 A30 1.94886 0.00000 0.00000 0.00004 0.00004 1.94890 A31 1.84432 0.00000 0.00000 -0.00014 -0.00014 1.84417 A32 2.15572 -0.00001 0.00000 0.00038 0.00038 2.15610 A33 1.92089 0.00000 0.00000 -0.00001 -0.00001 1.92088 A34 1.91623 -0.00001 0.00000 -0.00015 -0.00015 1.91608 A35 1.91607 0.00000 0.00000 0.00015 0.00015 1.91623 A36 1.91800 0.00000 0.00000 -0.00021 -0.00021 1.91779 A37 1.91780 0.00000 0.00000 0.00018 0.00018 1.91798 A38 1.87433 0.00001 0.00000 0.00004 0.00004 1.87437 A39 1.86497 -0.00001 0.00000 -0.00129 -0.00129 1.86368 A40 1.54514 -0.00001 0.00000 -0.00200 -0.00199 1.54315 A41 1.86571 0.00000 0.00000 -0.00034 -0.00034 1.86536 A42 2.21794 0.00000 0.00000 0.00104 0.00103 2.21898 A43 1.90202 0.00000 0.00000 0.00062 0.00062 1.90264 A44 1.99422 0.00000 0.00000 0.00063 0.00063 1.99485 A45 1.86366 0.00000 0.00000 0.00127 0.00127 1.86493 A46 1.54319 0.00000 0.00000 0.00182 0.00183 1.54502 A47 1.86538 0.00001 0.00000 0.00034 0.00034 1.86572 A48 2.21893 0.00000 0.00000 -0.00089 -0.00089 2.21804 A49 1.90265 -0.00002 0.00000 -0.00065 -0.00065 1.90200 A50 1.99485 0.00001 0.00000 -0.00061 -0.00061 1.99424 A51 1.05465 0.00001 0.00000 -0.00033 -0.00033 1.05432 A52 1.82321 0.00000 0.00000 -0.00007 -0.00007 1.82314 A53 1.82353 0.00000 0.00000 -0.00054 -0.00054 1.82299 A54 1.86553 0.00000 0.00000 -0.00008 -0.00008 1.86545 A55 1.86541 0.00001 0.00000 0.00016 0.00016 1.86557 D1 -0.00079 0.00001 0.00000 0.00159 0.00159 0.00080 D2 -2.90044 0.00000 0.00000 0.00083 0.00083 -2.89961 D3 2.89964 0.00001 0.00000 0.00080 0.00080 2.90044 D4 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00004 D5 2.99582 0.00000 0.00000 0.00091 0.00091 2.99673 D6 -0.60017 0.00000 0.00000 -0.00173 -0.00173 -0.60190 D7 1.13866 0.00000 0.00000 0.00025 0.00025 1.13891 D8 0.09664 0.00001 0.00000 0.00172 0.00172 0.09835 D9 2.78383 0.00000 0.00000 -0.00092 -0.00092 2.78291 D10 -1.76052 0.00000 0.00000 0.00106 0.00106 -1.75947 D11 -2.99684 0.00000 0.00000 0.00107 0.00107 -2.99577 D12 0.60200 -0.00001 0.00000 -0.00180 -0.00180 0.60020 D13 -1.13894 -0.00001 0.00000 0.00018 0.00018 -1.13876 D14 -0.09847 0.00001 0.00000 0.00185 0.00185 -0.09662 D15 -2.78281 0.00000 0.00000 -0.00102 -0.00102 -2.78383 D16 1.75943 0.00000 0.00000 0.00096 0.00096 1.76039 D17 -0.57064 0.00000 0.00000 0.00237 0.00237 -0.56827 D18 1.53447 0.00000 0.00000 0.00239 0.00239 1.53686 D19 -2.75152 0.00000 0.00000 0.00235 0.00235 -2.74917 D20 3.01210 -0.00001 0.00000 -0.00037 -0.00037 3.01173 D21 -1.16597 -0.00001 0.00000 -0.00034 -0.00034 -1.16632 D22 0.83122 -0.00001 0.00000 -0.00039 -0.00039 0.83084 D23 1.22186 0.00000 0.00000 0.00038 0.00038 1.22224 D24 -2.95622 0.00000 0.00000 0.00041 0.00041 -2.95581 D25 -0.95902 0.00000 0.00000 0.00036 0.00036 -0.95866 D26 0.98664 0.00000 0.00000 -0.00020 -0.00020 0.98644 D27 -1.25597 0.00000 0.00000 -0.00030 -0.00030 -1.25628 D28 3.02102 0.00000 0.00000 -0.00028 -0.00028 3.02074 D29 3.11401 0.00000 0.00000 -0.00039 -0.00039 3.11363 D30 0.87140 0.00000 0.00000 -0.00049 -0.00049 0.87091 D31 -1.13479 0.00000 0.00000 -0.00047 -0.00047 -1.13526 D32 -1.13248 -0.00001 0.00000 -0.00037 -0.00037 -1.13285 D33 2.90810 -0.00001 0.00000 -0.00048 -0.00048 2.90762 D34 0.90190 -0.00001 0.00000 -0.00046 -0.00046 0.90145 D35 2.74895 0.00000 0.00000 0.00230 0.00230 2.75125 D36 -1.53709 0.00000 0.00000 0.00235 0.00235 -1.53474 D37 0.56808 0.00000 0.00000 0.00230 0.00230 0.57038 D38 -0.83107 -0.00001 0.00000 -0.00024 -0.00024 -0.83130 D39 1.16608 0.00000 0.00000 -0.00018 -0.00018 1.16590 D40 -3.01193 -0.00001 0.00000 -0.00024 -0.00024 -3.01217 D41 0.95850 0.00000 0.00000 0.00037 0.00037 0.95888 D42 2.95565 0.00000 0.00000 0.00043 0.00043 2.95607 D43 -1.22236 0.00000 0.00000 0.00037 0.00037 -1.22199 D44 -0.98638 0.00000 0.00000 -0.00025 -0.00025 -0.98662 D45 1.25631 0.00000 0.00000 -0.00027 -0.00027 1.25604 D46 -3.02069 0.00001 0.00000 -0.00029 -0.00029 -3.02097 D47 -3.11361 0.00000 0.00000 -0.00033 -0.00033 -3.11394 D48 -0.87093 0.00000 0.00000 -0.00036 -0.00035 -0.87128 D49 1.13527 0.00001 0.00000 -0.00037 -0.00037 1.13489 D50 1.13289 0.00000 0.00000 -0.00035 -0.00035 1.13254 D51 -2.90762 0.00000 0.00000 -0.00037 -0.00037 -2.90798 D52 -0.90142 0.00001 0.00000 -0.00039 -0.00039 -0.90181 D53 -1.77165 0.00000 0.00000 0.00205 0.00205 -1.76960 D54 2.49177 0.00000 0.00000 0.00220 0.00220 2.49397 D55 0.41995 0.00000 0.00000 0.00210 0.00210 0.42204 D56 0.00138 0.00000 0.00000 -0.00247 -0.00247 -0.00110 D57 -2.08761 0.00000 0.00000 -0.00264 -0.00264 -2.09025 D58 2.16153 -0.00001 0.00000 -0.00246 -0.00246 2.15908 D59 -2.15873 0.00001 0.00000 -0.00249 -0.00249 -2.16122 D60 2.03546 0.00000 0.00000 -0.00266 -0.00266 2.03281 D61 0.00142 0.00000 0.00000 -0.00247 -0.00247 -0.00105 D62 2.09059 0.00000 0.00000 -0.00266 -0.00266 2.08793 D63 0.00160 0.00000 0.00000 -0.00282 -0.00282 -0.00123 D64 -2.03244 0.00000 0.00000 -0.00264 -0.00264 -2.03508 D65 -0.45461 0.00000 0.00000 -0.00101 -0.00101 -0.45562 D66 1.26732 0.00000 0.00000 -0.00166 -0.00165 1.26567 D67 1.76958 0.00000 0.00000 0.00167 0.00167 1.77124 D68 -0.42210 0.00000 0.00000 0.00172 0.00172 -0.42038 D69 -2.49403 0.00000 0.00000 0.00184 0.00184 -2.49219 D70 0.45556 0.00000 0.00000 -0.00069 -0.00069 0.45487 D71 -1.26583 0.00000 0.00000 -0.00084 -0.00084 -1.26667 D72 2.59494 0.00000 0.00000 0.00047 0.00047 2.59542 D73 -2.59521 0.00001 0.00000 0.00003 0.00003 -2.59518 D74 -1.57589 0.00000 0.00000 0.00014 0.00014 -1.57575 D75 -0.48286 0.00000 0.00000 -0.00030 -0.00030 -0.48316 D76 0.48291 0.00001 0.00000 0.00017 0.00017 0.48308 D77 1.57594 0.00001 0.00000 -0.00027 -0.00027 1.57568 D78 -2.24015 0.00000 0.00000 0.00086 0.00086 -2.23929 D79 1.92788 0.00001 0.00000 0.00111 0.00111 1.92899 D80 -0.15767 0.00000 0.00000 0.00098 0.00098 -0.15669 D81 2.23975 0.00000 0.00000 -0.00007 -0.00007 2.23968 D82 -1.92851 0.00000 0.00000 0.00013 0.00013 -1.92837 D83 0.15717 0.00000 0.00000 0.00001 0.00001 0.15718 D84 -0.00006 0.00000 0.00000 0.00010 0.00010 0.00004 D85 -1.76424 -0.00001 0.00000 -0.00298 -0.00298 -1.76722 D86 2.00932 0.00001 0.00000 0.00085 0.00085 2.01017 D87 1.76735 -0.00001 0.00000 -0.00315 -0.00315 1.76420 D88 0.00317 -0.00002 0.00000 -0.00624 -0.00624 -0.00307 D89 -2.50645 0.00000 0.00000 -0.00241 -0.00241 -2.50886 D90 -2.01020 0.00000 0.00000 0.00087 0.00087 -2.00933 D91 2.50881 -0.00001 0.00000 -0.00222 -0.00221 2.50659 D92 -0.00082 0.00001 0.00000 0.00161 0.00161 0.00080 D93 -1.91068 0.00000 0.00000 -0.00022 -0.00022 -1.91090 D94 0.09898 -0.00001 0.00000 -0.00160 -0.00160 0.09738 D95 2.69400 0.00000 0.00000 0.00202 0.00202 2.69603 D96 1.91060 0.00000 0.00000 0.00036 0.00036 1.91096 D97 -0.09767 -0.00001 0.00000 -0.00099 -0.00099 -0.09866 D98 -2.69627 0.00001 0.00000 0.00241 0.00241 -2.69386 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003171 0.001800 NO RMS Displacement 0.000785 0.001200 YES Predicted change in Energy=-2.362906D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.297332 0.378368 0.045358 2 6 0 -3.297828 -1.029388 0.044924 3 6 0 -2.356322 -1.690805 0.818564 4 6 0 -2.354402 1.038231 0.818935 5 1 0 -3.862593 0.919340 -0.711083 6 1 0 -3.863472 -1.569442 -0.711915 7 1 0 -2.254085 -2.770911 0.723817 8 1 0 -2.251933 2.118446 0.725537 9 6 0 -1.908795 0.452194 2.143233 10 1 0 -0.926030 0.856323 2.409762 11 1 0 -2.598856 0.814882 2.917704 12 6 0 -1.909079 -1.105978 2.142694 13 1 0 -2.598350 -1.468913 2.917790 14 1 0 -0.926159 -1.510688 2.407917 15 6 0 1.252939 -0.326291 1.036737 16 6 0 -0.439101 -1.020164 -0.296251 17 6 0 -0.439715 0.369046 -0.295190 18 1 0 2.329443 -0.326290 0.820444 19 1 0 -0.719896 -1.670032 -1.108197 20 1 0 -0.718811 1.019150 -1.107632 21 1 0 1.086803 -0.326977 2.122749 22 8 0 0.643830 -1.473990 0.452762 23 8 0 0.643904 0.821952 0.453993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 C 2.401004 1.386516 0.000000 4 C 1.386707 2.400874 2.729037 0.000000 5 H 1.088290 2.165189 3.379575 2.151681 0.000000 6 H 2.165164 1.088308 2.151417 3.379460 2.488782 7 H 3.386241 2.140841 1.089064 3.811651 4.273662 8 H 2.140881 3.386147 3.811816 1.089076 2.469000 9 C 2.516855 2.920171 2.558803 1.515180 3.490368 10 H 3.382590 3.843669 3.326485 2.145709 4.285679 11 H 2.988107 3.484647 3.277755 2.124729 3.843961 12 C 2.920504 2.516968 1.515047 2.558962 4.007764 13 H 3.485955 2.989283 2.124750 3.278792 4.524464 14 H 3.843524 3.382337 2.145658 3.325918 4.925022 15 C 4.710025 4.710363 3.864746 3.862935 5.547535 16 C 3.200323 2.879029 2.316960 3.024733 3.956521 17 C 2.877852 3.200017 3.026023 2.314111 3.491688 18 H 5.723451 5.723807 4.880399 4.878558 6.499114 19 H 3.488525 2.895832 2.527989 3.704070 4.091343 20 H 2.896336 3.489445 3.706147 2.527288 3.170266 21 H 4.902417 4.902624 3.926325 3.924999 5.837844 22 O 4.373781 3.987565 3.030137 3.928707 5.233585 23 O 3.987115 4.374020 3.930421 3.028168 4.655685 6 7 8 9 10 6 H 0.000000 7 H 2.468801 0.000000 8 H 4.273621 4.889358 0.000000 9 C 4.007448 3.538697 2.214498 0.000000 10 H 4.925217 4.214614 2.487486 1.095530 0.000000 11 H 4.523095 4.217810 2.573952 1.098878 1.748733 12 C 3.490449 2.214552 3.538756 1.558172 2.210958 13 H 3.845178 2.574341 4.218426 2.183135 2.908860 14 H 4.285395 2.487517 4.214106 2.211004 2.367012 15 C 5.548051 4.286410 4.284590 3.439032 2.834022 16 C 3.492964 2.720261 3.765805 3.206076 3.328785 17 C 3.956451 3.766915 2.717797 2.847985 2.791183 18 H 6.499673 5.195599 5.193722 4.507602 3.810854 19 H 3.170051 2.630959 4.479094 4.060680 4.336011 20 H 4.092223 4.480607 2.630480 3.507938 3.527253 21 H 5.838172 4.369366 4.368003 3.095341 2.352461 22 O 4.656324 3.186438 4.622277 3.617150 3.424130 23 O 5.233979 4.623831 3.184416 3.083266 2.508168 11 12 13 14 15 11 H 0.000000 12 C 2.183149 0.000000 13 H 2.283796 1.098904 0.000000 14 H 2.909652 1.095567 1.748696 0.000000 15 C 4.435836 3.439392 4.435806 2.833973 0.000000 16 C 4.285026 2.848974 3.897921 2.791123 2.263033 17 C 3.896582 3.205933 4.284978 3.328185 2.263316 18 H 5.476213 4.507919 5.476093 3.810750 1.098018 19 H 5.090498 3.507222 4.447202 3.525761 3.209121 20 H 4.447429 4.061715 5.091871 4.336146 3.208789 21 H 3.939527 3.095569 3.939094 2.352553 1.098646 22 O 4.672247 3.083610 4.072851 2.507757 1.424519 23 O 4.072520 3.617506 4.672320 3.424052 1.424421 16 17 18 19 20 16 C 0.000000 17 C 1.389211 0.000000 18 H 3.064851 3.065350 0.000000 19 H 1.077232 2.212989 3.850165 0.000000 20 H 2.212550 1.077308 3.849615 2.689182 0.000000 21 H 2.942865 2.942980 1.800043 3.937889 3.937976 22 O 1.392738 2.265013 2.072125 2.082012 3.241507 23 O 2.264765 1.393064 2.072146 3.241970 2.081958 21 22 23 21 H 0.000000 22 O 2.073818 0.000000 23 O 2.073872 2.295943 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 -2.109182 0.705196 -0.726308 2 6 0 -2.109873 -0.702558 -0.727563 3 6 0 -1.195219 -1.364571 0.077156 4 6 0 -1.192906 1.364464 0.079151 5 1 0 -2.648408 1.246692 -1.501158 6 1 0 -2.649629 -1.242088 -1.503441 7 1 0 -1.089992 -2.444642 -0.014689 8 1 0 -1.087171 2.444713 -0.010104 9 6 0 -0.792515 0.777602 1.417452 10 1 0 0.180716 1.181414 1.717358 11 1 0 -1.508366 1.139968 2.168304 12 6 0 -0.793012 -0.780570 1.416013 13 1 0 -1.508204 -1.143827 2.167102 14 1 0 0.180297 -1.185595 1.714157 15 6 0 2.404780 -0.000789 0.418276 16 6 0 0.758774 -0.693623 -0.971675 17 6 0 0.758331 0.695586 -0.969841 18 1 0 3.487995 -0.000847 0.238583 19 1 0 0.505554 -1.342984 -1.793039 20 1 0 0.507021 1.346197 -1.790902 21 1 0 2.201941 -0.002062 1.498034 22 8 0 1.815636 -1.148055 -0.186658 23 8 0 1.816011 1.147886 -0.184114 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100887 1.0126434 0.9485817 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5186702525 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Exo\ts_pm6_to_b3lyp_calc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001094 0.000008 0.000257 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668831 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038884 -0.000000619 0.000010255 2 6 -0.000046089 0.000014534 -0.000013560 3 6 0.000061966 -0.000013420 -0.000011898 4 6 -0.000039989 -0.000015261 0.000011512 5 1 0.000002114 0.000000770 -0.000002695 6 1 -0.000001458 0.000002064 0.000001349 7 1 -0.000017848 -0.000003194 0.000007832 8 1 0.000011039 -0.000002176 -0.000008537 9 6 -0.000001346 0.000005243 -0.000007581 10 1 0.000014569 0.000003498 -0.000007494 11 1 0.000000755 -0.000000068 0.000002069 12 6 -0.000004372 0.000002877 0.000027529 13 1 0.000004962 0.000002119 0.000000442 14 1 0.000000074 -0.000001495 -0.000021005 15 6 -0.000017781 0.000005739 -0.000010984 16 6 -0.000079627 -0.000023419 0.000030831 17 6 0.000070365 0.000011873 -0.000018662 18 1 0.000000017 0.000005645 -0.000000592 19 1 0.000019518 -0.000000387 -0.000018144 20 1 -0.000015509 -0.000000785 0.000012977 21 1 -0.000011437 0.000000387 0.000005632 22 8 0.000020848 0.000022858 -0.000001435 23 8 -0.000009656 -0.000016784 0.000012158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079627 RMS 0.000020519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031906 RMS 0.000005877 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03901 0.00082 0.00118 0.00219 0.00470 Eigenvalues --- 0.00519 0.01369 0.01408 0.01470 0.01492 Eigenvalues --- 0.01790 0.01986 0.02299 0.02351 0.02523 Eigenvalues --- 0.02900 0.03113 0.03311 0.03333 0.03730 Eigenvalues --- 0.04110 0.04285 0.04726 0.04993 0.05274 Eigenvalues --- 0.05288 0.05447 0.05457 0.06147 0.06463 Eigenvalues --- 0.08226 0.08331 0.08878 0.09344 0.11186 Eigenvalues --- 0.11771 0.12154 0.12717 0.15483 0.16203 Eigenvalues --- 0.16907 0.18905 0.23032 0.23909 0.25524 Eigenvalues --- 0.26020 0.27568 0.28225 0.29804 0.30386 Eigenvalues --- 0.30981 0.32066 0.33292 0.33988 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38805 0.38923 Eigenvalues --- 0.40725 0.40980 0.43197 Eigenvectors required to have negative eigenvalues: R8 R11 D89 D91 D95 1 -0.56493 -0.56487 0.17170 -0.17128 -0.15012 D98 R23 D87 D85 D12 1 0.14981 0.13131 0.11593 -0.11518 0.10626 RFO step: Lambda0=3.551820737D-09 Lambda=-3.36164333D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00065596 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R2 2.62050 -0.00002 0.00000 -0.00019 -0.00019 2.62031 R3 2.05657 0.00000 0.00000 0.00002 0.00002 2.05659 R4 2.62013 0.00003 0.00000 0.00016 0.00016 2.62030 R5 2.05660 0.00000 0.00000 -0.00002 -0.00002 2.05659 R6 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R7 2.86302 0.00001 0.00000 0.00014 0.00014 2.86317 R8 4.37842 -0.00001 0.00000 -0.00274 -0.00274 4.37568 R9 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05805 R10 2.86328 -0.00001 0.00000 -0.00011 -0.00011 2.86316 R11 4.37304 0.00000 0.00000 0.00304 0.00304 4.37607 R12 2.07025 0.00000 0.00000 0.00003 0.00003 2.07028 R13 2.07658 0.00000 0.00000 0.00002 0.00002 2.07659 R14 2.94452 0.00000 0.00000 0.00001 0.00001 2.94453 R15 4.44551 -0.00001 0.00000 -0.00470 -0.00470 4.44081 R16 2.07663 0.00000 0.00000 -0.00003 -0.00003 2.07660 R17 2.07032 0.00000 0.00000 -0.00003 -0.00003 2.07029 R18 4.44568 0.00000 0.00000 -0.00442 -0.00442 4.44126 R19 2.07495 0.00000 0.00000 -0.00004 -0.00004 2.07491 R20 2.07614 0.00000 0.00000 0.00004 0.00004 2.07618 R21 2.69195 -0.00001 0.00000 -0.00017 -0.00017 2.69178 R22 2.69177 -0.00002 0.00000 0.00003 0.00003 2.69180 R23 2.62523 0.00000 0.00000 0.00002 0.00002 2.62525 R24 2.03567 0.00001 0.00000 0.00007 0.00007 2.03575 R25 2.63189 0.00000 0.00000 0.00030 0.00030 2.63220 R26 2.03582 -0.00001 0.00000 -0.00007 -0.00007 2.03575 R27 2.63251 -0.00001 0.00000 -0.00031 -0.00031 2.63220 A1 2.06719 0.00001 0.00000 0.00022 0.00022 2.06742 A2 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A3 2.09947 -0.00001 0.00000 -0.00010 -0.00010 2.09938 A4 2.06761 -0.00001 0.00000 -0.00020 -0.00020 2.06740 A5 2.09051 0.00001 0.00000 0.00003 0.00003 2.09054 A6 2.09930 0.00001 0.00000 0.00009 0.00009 2.09939 A7 2.08095 0.00000 0.00000 -0.00012 -0.00012 2.08083 A8 2.09899 0.00000 0.00000 -0.00026 -0.00026 2.09873 A9 1.72677 0.00000 0.00000 0.00062 0.00062 1.72739 A10 2.01657 0.00000 0.00000 -0.00015 -0.00015 2.01642 A11 1.73912 0.00001 0.00000 0.00009 0.00009 1.73921 A12 1.63536 0.00000 0.00000 0.00049 0.00049 1.63585 A13 2.08072 0.00000 0.00000 0.00009 0.00009 2.08081 A14 2.09845 0.00001 0.00000 0.00036 0.00036 2.09881 A15 1.72787 0.00000 0.00000 -0.00054 -0.00054 1.72733 A16 2.01630 0.00000 0.00000 0.00013 0.00013 2.01643 A17 1.73928 -0.00001 0.00000 0.00004 0.00004 1.73932 A18 1.63646 0.00000 0.00000 -0.00080 -0.00080 1.63566 A19 1.91111 0.00000 0.00000 -0.00015 -0.00015 1.91096 A20 1.87932 0.00000 0.00000 0.00018 0.00018 1.87951 A21 1.96754 0.00000 0.00000 -0.00004 -0.00004 1.96751 A22 1.84431 0.00000 0.00000 -0.00004 -0.00004 1.84427 A23 1.94888 0.00000 0.00000 0.00005 0.00005 1.94893 A24 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90729 A25 2.15594 0.00000 0.00000 -0.00012 -0.00013 2.15582 A26 1.96749 0.00000 0.00000 0.00004 0.00004 1.96753 A27 1.87948 0.00000 0.00000 -0.00005 -0.00005 1.87943 A28 1.91116 0.00000 0.00000 -0.00013 -0.00013 1.91103 A29 1.90725 0.00000 0.00000 0.00003 0.00003 1.90728 A30 1.94890 0.00000 0.00000 0.00001 0.00001 1.94891 A31 1.84417 0.00000 0.00000 0.00011 0.00011 1.84428 A32 2.15610 0.00000 0.00000 -0.00052 -0.00052 2.15558 A33 1.92088 0.00000 0.00000 0.00004 0.00004 1.92092 A34 1.91608 0.00000 0.00000 0.00007 0.00008 1.91615 A35 1.91623 0.00000 0.00000 -0.00008 -0.00008 1.91615 A36 1.91779 0.00000 0.00000 0.00010 0.00010 1.91789 A37 1.91798 0.00000 0.00000 -0.00009 -0.00009 1.91789 A38 1.87437 0.00000 0.00000 -0.00005 -0.00005 1.87432 A39 1.86368 0.00001 0.00000 0.00064 0.00064 1.86432 A40 1.54315 0.00001 0.00000 0.00105 0.00105 1.54419 A41 1.86536 0.00001 0.00000 0.00015 0.00015 1.86551 A42 2.21898 0.00000 0.00000 -0.00046 -0.00047 2.21851 A43 1.90264 -0.00001 0.00000 -0.00035 -0.00035 1.90229 A44 1.99485 0.00000 0.00000 -0.00033 -0.00033 1.99452 A45 1.86493 -0.00001 0.00000 -0.00065 -0.00065 1.86428 A46 1.54502 0.00000 0.00000 -0.00087 -0.00087 1.54415 A47 1.86572 0.00000 0.00000 -0.00016 -0.00016 1.86556 A48 2.21804 0.00000 0.00000 0.00051 0.00050 2.21854 A49 1.90200 0.00001 0.00000 0.00027 0.00027 1.90227 A50 1.99424 0.00000 0.00000 0.00029 0.00029 1.99453 A51 1.05432 0.00000 0.00000 0.00123 0.00123 1.05555 A52 1.82314 0.00000 0.00000 0.00071 0.00071 1.82385 A53 1.82299 0.00000 0.00000 0.00102 0.00102 1.82401 A54 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A55 1.86557 0.00000 0.00000 -0.00012 -0.00012 1.86545 D1 0.00080 -0.00001 0.00000 -0.00078 -0.00078 0.00002 D2 -2.89961 0.00000 0.00000 -0.00044 -0.00044 -2.90004 D3 2.90044 0.00000 0.00000 -0.00035 -0.00035 2.90010 D4 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D5 2.99673 0.00000 0.00000 -0.00042 -0.00042 2.99631 D6 -0.60190 0.00000 0.00000 0.00102 0.00102 -0.60088 D7 1.13891 0.00001 0.00000 -0.00016 -0.00016 1.13874 D8 0.09835 0.00000 0.00000 -0.00087 -0.00087 0.09749 D9 2.78291 0.00000 0.00000 0.00057 0.00057 2.78349 D10 -1.75947 0.00000 0.00000 -0.00061 -0.00061 -1.76008 D11 -2.99577 0.00000 0.00000 -0.00057 -0.00057 -2.99635 D12 0.60020 0.00000 0.00000 0.00078 0.00078 0.60098 D13 -1.13876 0.00001 0.00000 -0.00012 -0.00012 -1.13888 D14 -0.09662 -0.00001 0.00000 -0.00093 -0.00093 -0.09755 D15 -2.78383 0.00000 0.00000 0.00043 0.00043 -2.78341 D16 1.76039 0.00000 0.00000 -0.00047 -0.00047 1.75992 D17 -0.56827 0.00000 0.00000 -0.00114 -0.00114 -0.56942 D18 1.53686 0.00000 0.00000 -0.00112 -0.00112 1.53574 D19 -2.74917 0.00000 0.00000 -0.00109 -0.00109 -2.75026 D20 3.01173 0.00001 0.00000 0.00015 0.00015 3.01189 D21 -1.16632 0.00001 0.00000 0.00018 0.00018 -1.16614 D22 0.83084 0.00001 0.00000 0.00021 0.00021 0.83104 D23 1.22224 0.00000 0.00000 -0.00017 -0.00017 1.22207 D24 -2.95581 0.00000 0.00000 -0.00014 -0.00014 -2.95595 D25 -0.95866 0.00000 0.00000 -0.00011 -0.00011 -0.95877 D26 0.98644 0.00000 0.00000 0.00010 0.00010 0.98654 D27 -1.25628 0.00000 0.00000 0.00008 0.00008 -1.25619 D28 3.02074 -0.00001 0.00000 0.00008 0.00008 3.02081 D29 3.11363 0.00000 0.00000 0.00018 0.00018 3.11380 D30 0.87091 0.00000 0.00000 0.00016 0.00016 0.87107 D31 -1.13526 -0.00001 0.00000 0.00016 0.00016 -1.13510 D32 -1.13285 0.00001 0.00000 0.00015 0.00015 -1.13270 D33 2.90762 0.00000 0.00000 0.00013 0.00013 2.90775 D34 0.90145 -0.00001 0.00000 0.00013 0.00013 0.90158 D35 2.75125 0.00000 0.00000 -0.00144 -0.00144 2.74980 D36 -1.53474 0.00000 0.00000 -0.00147 -0.00147 -1.53621 D37 0.57038 0.00000 0.00000 -0.00137 -0.00138 0.56901 D38 -0.83130 0.00001 0.00000 -0.00007 -0.00007 -0.83137 D39 1.16590 0.00000 0.00000 -0.00009 -0.00009 1.16581 D40 -3.01217 0.00001 0.00000 0.00000 0.00000 -3.01217 D41 0.95888 0.00000 0.00000 -0.00040 -0.00040 0.95848 D42 2.95607 0.00000 0.00000 -0.00042 -0.00042 2.95566 D43 -1.22199 0.00000 0.00000 -0.00033 -0.00033 -1.22232 D44 -0.98662 0.00000 0.00000 0.00016 0.00016 -0.98647 D45 1.25604 0.00000 0.00000 0.00024 0.00024 1.25628 D46 -3.02097 0.00000 0.00000 0.00024 0.00024 -3.02073 D47 -3.11394 0.00000 0.00000 0.00021 0.00021 -3.11373 D48 -0.87128 0.00000 0.00000 0.00030 0.00030 -0.87098 D49 1.13489 0.00000 0.00000 0.00030 0.00030 1.13519 D50 1.13254 0.00001 0.00000 0.00025 0.00025 1.13279 D51 -2.90798 0.00000 0.00000 0.00034 0.00034 -2.90765 D52 -0.90181 0.00000 0.00000 0.00034 0.00034 -0.90147 D53 -1.76960 0.00000 0.00000 -0.00191 -0.00191 -1.77151 D54 2.49397 0.00000 0.00000 -0.00203 -0.00203 2.49194 D55 0.42204 0.00000 0.00000 -0.00203 -0.00203 0.42002 D56 -0.00110 0.00000 0.00000 0.00136 0.00136 0.00026 D57 -2.09025 0.00000 0.00000 0.00138 0.00138 -2.08888 D58 2.15908 0.00000 0.00000 0.00122 0.00122 2.16030 D59 -2.16122 0.00000 0.00000 0.00154 0.00154 -2.15968 D60 2.03281 0.00000 0.00000 0.00156 0.00156 2.03437 D61 -0.00105 0.00000 0.00000 0.00141 0.00141 0.00036 D62 2.08793 0.00000 0.00000 0.00156 0.00156 2.08949 D63 -0.00123 0.00000 0.00000 0.00158 0.00158 0.00035 D64 -2.03508 0.00000 0.00000 0.00143 0.00143 -2.03365 D65 -0.45562 0.00000 0.00000 0.00135 0.00135 -0.45426 D66 1.26567 0.00000 0.00000 0.00237 0.00237 1.26804 D67 1.77124 0.00000 0.00000 -0.00013 -0.00013 1.77111 D68 -0.42038 0.00001 0.00000 -0.00010 -0.00010 -0.42048 D69 -2.49219 0.00001 0.00000 -0.00020 -0.00020 -2.49239 D70 0.45487 0.00000 0.00000 -0.00041 -0.00041 0.45446 D71 -1.26667 0.00000 0.00000 -0.00091 -0.00091 -1.26758 D72 2.59542 -0.00001 0.00000 -0.00090 -0.00090 2.59451 D73 -2.59518 0.00000 0.00000 0.00065 0.00065 -2.59452 D74 -1.57575 -0.00001 0.00000 -0.00072 -0.00072 -1.57647 D75 -0.48316 0.00000 0.00000 0.00084 0.00084 -0.48232 D76 0.48308 0.00000 0.00000 -0.00077 -0.00077 0.48231 D77 1.57568 0.00000 0.00000 0.00078 0.00078 1.57646 D78 -2.23929 0.00000 0.00000 -0.00156 -0.00156 -2.24086 D79 1.92899 0.00000 0.00000 -0.00172 -0.00172 1.92726 D80 -0.15669 0.00000 0.00000 -0.00164 -0.00165 -0.15833 D81 2.23968 0.00000 0.00000 0.00118 0.00118 2.24086 D82 -1.92837 0.00000 0.00000 0.00112 0.00112 -1.92726 D83 0.15718 0.00000 0.00000 0.00116 0.00116 0.15834 D84 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00002 D85 -1.76722 0.00001 0.00000 0.00140 0.00141 -1.76582 D86 2.01017 -0.00001 0.00000 -0.00046 -0.00046 2.00971 D87 1.76420 0.00001 0.00000 0.00165 0.00165 1.76585 D88 -0.00307 0.00002 0.00000 0.00312 0.00312 0.00005 D89 -2.50886 0.00001 0.00000 0.00126 0.00126 -2.50761 D90 -2.00933 -0.00001 0.00000 -0.00040 -0.00040 -2.00972 D91 2.50659 0.00000 0.00000 0.00107 0.00107 2.50766 D92 0.00080 -0.00001 0.00000 -0.00079 -0.00079 0.00001 D93 -1.91090 0.00000 0.00000 0.00086 0.00086 -1.91004 D94 0.09738 0.00001 0.00000 0.00151 0.00151 0.09889 D95 2.69603 -0.00001 0.00000 -0.00030 -0.00030 2.69573 D96 1.91096 0.00000 0.00000 -0.00095 -0.00095 1.91000 D97 -0.09866 0.00001 0.00000 -0.00024 -0.00024 -0.09890 D98 -2.69386 0.00000 0.00000 -0.00193 -0.00193 -2.69578 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004077 0.001800 NO RMS Displacement 0.000656 0.001200 YES Predicted change in Energy=-1.663045D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.297579 0.378300 0.045603 2 6 0 -3.297691 -1.029454 0.044951 3 6 0 -2.355412 -1.690528 0.818097 4 6 0 -2.355184 1.038528 0.819340 5 1 0 -3.863163 0.919209 -0.710655 6 1 0 -3.863335 -1.569571 -0.711829 7 1 0 -2.253234 -2.770666 0.723566 8 1 0 -2.252835 2.118732 0.725753 9 6 0 -1.908316 0.452458 2.143130 10 1 0 -0.925238 0.856598 2.408547 11 1 0 -2.597462 0.815108 2.918445 12 6 0 -1.908648 -1.105719 2.142482 13 1 0 -2.598226 -1.468710 2.917255 14 1 0 -0.925827 -1.510481 2.407918 15 6 0 1.252247 -0.326691 1.037179 16 6 0 -0.439518 -1.020433 -0.296310 17 6 0 -0.439291 0.368788 -0.295715 18 1 0 2.329012 -0.326780 0.822300 19 1 0 -0.719545 -1.670026 -1.108791 20 1 0 -0.719137 1.019198 -1.107605 21 1 0 1.084645 -0.327130 2.122989 22 8 0 0.643755 -1.474254 0.452511 23 8 0 0.644142 0.821588 0.453492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 C 2.400932 1.386602 0.000000 4 C 1.386607 2.400948 2.729056 0.000000 5 H 1.088299 2.165176 3.379515 2.151540 0.000000 6 H 2.165176 1.088299 2.151543 3.379524 2.488780 7 H 3.386189 2.140847 1.089070 3.811761 4.273645 8 H 2.140841 3.386192 3.811760 1.089071 2.468862 9 C 2.516976 2.920408 2.558905 1.515120 3.490469 10 H 3.382348 3.843477 3.326077 2.145559 4.285411 11 H 2.989010 3.485641 3.278454 2.124819 3.844893 12 C 2.920333 2.516922 1.515122 2.558885 4.007600 13 H 3.485244 2.988700 2.124765 3.278194 4.523710 14 H 3.843597 3.382417 2.145615 3.326272 4.925123 15 C 4.709687 4.709600 3.863063 3.863267 5.547487 16 C 3.200292 2.878488 2.315509 3.025520 3.956670 17 C 2.878611 3.200248 3.025373 2.315717 3.492569 18 H 5.723541 5.723444 4.878899 4.879115 6.499652 19 H 3.489201 2.896254 2.527722 3.705302 4.092063 20 H 2.896377 3.489169 3.705178 2.527872 3.170562 21 H 4.900720 4.900650 3.923722 3.923894 5.836412 22 O 4.373974 3.987349 3.029098 3.929666 5.233921 23 O 3.987485 4.373935 3.929503 3.029333 4.656239 6 7 8 9 10 6 H 0.000000 7 H 2.468889 0.000000 8 H 4.273632 4.889398 0.000000 9 C 4.007679 3.538736 2.214525 0.000000 10 H 4.924984 4.214235 2.487426 1.095545 0.000000 11 H 4.524159 4.218264 2.574121 1.098886 1.748729 12 C 3.490423 2.214522 3.538739 1.558177 2.211013 13 H 3.844597 2.574175 4.218023 2.183147 2.909421 14 H 4.285472 2.487391 4.214477 2.211001 2.367080 15 C 5.547338 4.284829 4.285169 3.437929 2.832360 16 C 3.492382 2.719012 3.766575 3.205876 3.327976 17 C 3.956573 3.766363 2.719310 2.848333 2.790545 18 H 6.499481 5.194161 5.194533 4.506301 3.808767 19 H 3.170345 2.630807 4.480091 4.061170 4.335644 20 H 4.091986 4.479923 2.631046 3.507509 3.525938 21 H 5.836297 4.367000 4.367297 3.092892 2.349975 22 O 4.656033 3.185389 4.623251 3.617109 3.423550 23 O 5.233829 4.622987 3.185778 3.083208 2.507273 11 12 13 14 15 11 H 0.000000 12 C 2.183154 0.000000 13 H 2.283818 1.098888 0.000000 14 H 2.909187 1.095548 1.748739 0.000000 15 C 4.434312 3.437999 4.434528 2.832718 0.000000 16 C 4.284925 2.848390 3.897175 2.790966 2.263082 17 C 3.897144 3.205930 4.284924 3.328363 2.263094 18 H 5.474293 4.506372 5.474533 3.809109 1.097997 19 H 5.091276 3.507589 4.447361 3.526365 3.209002 20 H 4.447340 4.061191 5.091185 4.336001 3.209030 21 H 3.936416 3.092957 3.936699 2.350213 1.098670 22 O 4.671991 3.083275 4.072522 2.507692 1.424430 23 O 4.072349 3.617172 4.672102 3.423906 1.424439 16 17 18 19 20 16 C 0.000000 17 C 1.389221 0.000000 18 H 3.065486 3.065497 0.000000 19 H 1.077270 2.212780 3.850600 0.000000 20 H 2.212800 1.077271 3.850637 2.689224 0.000000 21 H 2.942236 2.942246 1.800067 3.937369 3.937381 22 O 1.392899 2.264870 2.072084 2.081965 3.241719 23 O 2.264854 1.392898 2.072090 3.241683 2.081971 21 22 23 21 H 0.000000 22 O 2.073831 0.000000 23 O 2.073841 2.295843 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 -2.109705 0.703728 -0.726716 2 6 0 -2.109577 -0.704027 -0.726603 3 6 0 -1.193909 -1.364520 0.078359 4 6 0 -1.194145 1.364536 0.078120 5 1 0 -2.649447 1.244130 -1.501982 6 1 0 -2.649194 -1.244650 -1.501803 7 1 0 -1.088422 -2.444690 -0.012070 8 1 0 -1.088854 2.444708 -0.012538 9 6 0 -0.792257 0.779259 1.416598 10 1 0 0.181211 1.183713 1.714923 11 1 0 -1.507311 1.142208 2.167941 12 6 0 -0.792325 -0.778919 1.416789 13 1 0 -1.507680 -1.141610 2.167972 14 1 0 0.181010 -1.183367 1.715565 15 6 0 2.404055 0.000061 0.418699 16 6 0 0.758509 -0.694695 -0.970917 17 6 0 0.758501 0.694526 -0.971073 18 1 0 3.487477 0.000042 0.240395 19 1 0 0.506248 -1.344774 -1.792057 20 1 0 0.506199 1.344450 -1.792325 21 1 0 2.199791 0.000179 1.498214 22 8 0 1.815882 -1.147923 -0.185607 23 8 0 1.815879 1.147919 -0.185865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100594 1.0127515 0.9486917 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5346660805 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Exo\ts_pm6_to_b3lyp_calc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000570 -0.000039 -0.000133 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668995 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004058 0.000001710 0.000005173 2 6 -0.000004032 0.000000663 -0.000001526 3 6 0.000004768 -0.000000229 0.000000600 4 6 -0.000003040 -0.000004451 -0.000001743 5 1 0.000000873 -0.000000096 -0.000000797 6 1 0.000000617 0.000000353 -0.000000312 7 1 -0.000001487 -0.000000169 -0.000001346 8 1 0.000001340 -0.000000326 -0.000001754 9 6 0.000000069 0.000001349 -0.000001187 10 1 0.000000464 0.000000969 0.000002660 11 1 -0.000001257 0.000000575 -0.000000206 12 6 -0.000000583 -0.000000014 0.000004150 13 1 0.000001413 -0.000000317 0.000001319 14 1 -0.000000612 -0.000001158 -0.000002283 15 6 0.000002101 0.000001372 -0.000000605 16 6 -0.000008830 -0.000003573 0.000000991 17 6 0.000002321 0.000002249 -0.000001785 18 1 -0.000000383 0.000000627 -0.000000215 19 1 -0.000000490 -0.000000695 -0.000000789 20 1 -0.000001311 -0.000000658 0.000000930 21 1 0.000000141 0.000000543 -0.000002012 22 8 0.000002573 -0.000001404 -0.000001524 23 8 0.000001288 0.000002679 0.000002262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008830 RMS 0.000002151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004900 RMS 0.000000884 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03855 0.00091 0.00101 0.00219 0.00476 Eigenvalues --- 0.00513 0.01369 0.01410 0.01474 0.01492 Eigenvalues --- 0.01785 0.01986 0.02299 0.02350 0.02524 Eigenvalues --- 0.02898 0.03113 0.03309 0.03333 0.03729 Eigenvalues --- 0.04110 0.04285 0.04726 0.04988 0.05274 Eigenvalues --- 0.05289 0.05447 0.05454 0.06142 0.06463 Eigenvalues --- 0.08226 0.08331 0.08880 0.09351 0.11187 Eigenvalues --- 0.11771 0.12154 0.12717 0.15483 0.16206 Eigenvalues --- 0.16907 0.18915 0.23058 0.23909 0.25525 Eigenvalues --- 0.26020 0.27572 0.28224 0.29804 0.30386 Eigenvalues --- 0.30981 0.32067 0.33296 0.33996 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38805 0.38924 Eigenvalues --- 0.40727 0.40984 0.43197 Eigenvectors required to have negative eigenvalues: R11 R8 D91 D89 D98 1 -0.56522 -0.56495 -0.17114 0.17112 0.14968 D95 R23 D85 D87 D6 1 -0.14964 0.13091 -0.11612 0.11602 -0.10653 RFO step: Lambda0=1.020929383D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009762 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R2 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62029 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R5 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R6 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R7 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R8 4.37568 0.00000 0.00000 0.00020 0.00020 4.37588 R9 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86316 0.00000 0.00000 0.00000 0.00000 2.86317 R11 4.37607 0.00000 0.00000 -0.00017 -0.00017 4.37590 R12 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R13 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R14 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R15 4.44081 0.00000 0.00000 0.00046 0.00046 4.44127 R16 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R17 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R18 4.44126 0.00000 0.00000 -0.00014 -0.00014 4.44112 R19 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R20 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R21 2.69178 0.00000 0.00000 0.00002 0.00002 2.69180 R22 2.69180 0.00000 0.00000 -0.00001 -0.00001 2.69179 R23 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R24 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R25 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R26 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R27 2.63220 0.00000 0.00000 0.00001 0.00001 2.63221 A1 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A2 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A3 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A4 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A5 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A6 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A7 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A8 2.09873 0.00000 0.00000 0.00005 0.00005 2.09878 A9 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A10 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A11 1.73921 0.00000 0.00000 0.00003 0.00003 1.73924 A12 1.63585 0.00000 0.00000 -0.00008 -0.00008 1.63577 A13 2.08081 0.00000 0.00000 0.00001 0.00001 2.08082 A14 2.09881 0.00000 0.00000 -0.00004 -0.00004 2.09877 A15 1.72733 0.00000 0.00000 0.00001 0.00001 1.72735 A16 2.01643 0.00000 0.00000 0.00000 0.00000 2.01643 A17 1.73932 0.00000 0.00000 -0.00008 -0.00008 1.73925 A18 1.63566 0.00000 0.00000 0.00012 0.00012 1.63578 A19 1.91096 0.00000 0.00000 0.00004 0.00004 1.91100 A20 1.87951 0.00000 0.00000 -0.00005 -0.00005 1.87946 A21 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A22 1.84427 0.00000 0.00000 0.00001 0.00001 1.84428 A23 1.94893 0.00000 0.00000 -0.00001 -0.00001 1.94892 A24 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A25 2.15582 0.00000 0.00000 -0.00016 -0.00016 2.15566 A26 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96751 A27 1.87943 0.00000 0.00000 0.00005 0.00005 1.87948 A28 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91099 A29 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A30 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A31 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A32 2.15558 0.00000 0.00000 0.00014 0.00014 2.15572 A33 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A34 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A35 1.91615 0.00000 0.00000 0.00001 0.00001 1.91615 A36 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A37 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91788 A38 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A39 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A40 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A41 1.86551 0.00000 0.00000 0.00005 0.00005 1.86557 A42 2.21851 0.00000 0.00000 0.00003 0.00003 2.21854 A43 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A44 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A45 1.86428 0.00000 0.00000 0.00001 0.00001 1.86429 A46 1.54415 0.00000 0.00000 -0.00001 -0.00001 1.54415 A47 1.86556 0.00000 0.00000 0.00000 0.00000 1.86556 A48 2.21854 0.00000 0.00000 -0.00002 -0.00002 2.21853 A49 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A50 1.99453 0.00000 0.00000 0.00000 0.00000 1.99452 A51 1.05555 0.00000 0.00000 -0.00003 -0.00003 1.05552 A52 1.82385 0.00000 0.00000 0.00011 0.00011 1.82396 A53 1.82401 0.00000 0.00000 -0.00006 -0.00006 1.82395 A54 1.86544 0.00000 0.00000 0.00000 0.00000 1.86545 A55 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 D1 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D2 -2.90004 0.00000 0.00000 0.00002 0.00002 -2.90002 D3 2.90010 0.00000 0.00000 -0.00007 -0.00007 2.90003 D4 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00000 D5 2.99631 0.00000 0.00000 0.00000 0.00000 2.99630 D6 -0.60088 0.00000 0.00000 -0.00006 -0.00006 -0.60094 D7 1.13874 0.00000 0.00000 0.00008 0.00008 1.13882 D8 0.09749 0.00000 0.00000 0.00005 0.00005 0.09754 D9 2.78349 0.00000 0.00000 -0.00001 -0.00001 2.78348 D10 -1.76008 0.00000 0.00000 0.00013 0.00013 -1.75994 D11 -2.99635 0.00000 0.00000 0.00005 0.00005 -2.99630 D12 0.60098 0.00000 0.00000 -0.00006 -0.00006 0.60092 D13 -1.13888 0.00000 0.00000 0.00005 0.00005 -1.13883 D14 -0.09755 0.00000 0.00000 0.00001 0.00001 -0.09753 D15 -2.78341 0.00000 0.00000 -0.00010 -0.00010 -2.78350 D16 1.75992 0.00000 0.00000 0.00001 0.00001 1.75993 D17 -0.56942 0.00000 0.00000 0.00023 0.00023 -0.56919 D18 1.53574 0.00000 0.00000 0.00026 0.00026 1.53600 D19 -2.75026 0.00000 0.00000 0.00025 0.00025 -2.75001 D20 3.01189 0.00000 0.00000 0.00013 0.00013 3.01202 D21 -1.16614 0.00000 0.00000 0.00017 0.00017 -1.16597 D22 0.83104 0.00000 0.00000 0.00016 0.00016 0.83120 D23 1.22207 0.00000 0.00000 0.00014 0.00014 1.22221 D24 -2.95595 0.00000 0.00000 0.00017 0.00017 -2.95579 D25 -0.95877 0.00000 0.00000 0.00016 0.00016 -0.95861 D26 0.98654 0.00000 0.00000 -0.00002 -0.00002 0.98652 D27 -1.25619 0.00000 0.00000 -0.00002 -0.00002 -1.25622 D28 3.02081 0.00000 0.00000 -0.00001 -0.00001 3.02080 D29 3.11380 0.00000 0.00000 -0.00004 -0.00004 3.11376 D30 0.87107 0.00000 0.00000 -0.00005 -0.00005 0.87102 D31 -1.13510 0.00000 0.00000 -0.00004 -0.00004 -1.13514 D32 -1.13270 0.00000 0.00000 -0.00004 -0.00004 -1.13274 D33 2.90775 0.00000 0.00000 -0.00004 -0.00004 2.90771 D34 0.90158 0.00000 0.00000 -0.00004 -0.00004 0.90154 D35 2.74980 0.00000 0.00000 0.00026 0.00026 2.75007 D36 -1.53621 0.00000 0.00000 0.00027 0.00027 -1.53594 D37 0.56901 0.00000 0.00000 0.00023 0.00023 0.56923 D38 -0.83137 0.00000 0.00000 0.00020 0.00020 -0.83116 D39 1.16581 0.00000 0.00000 0.00021 0.00021 1.16602 D40 -3.01217 0.00000 0.00000 0.00017 0.00017 -3.01199 D41 0.95848 0.00000 0.00000 0.00018 0.00018 0.95866 D42 2.95566 0.00000 0.00000 0.00018 0.00018 2.95584 D43 -1.22232 0.00000 0.00000 0.00015 0.00015 -1.22217 D44 -0.98647 0.00000 0.00000 -0.00004 -0.00004 -0.98651 D45 1.25628 0.00000 0.00000 -0.00005 -0.00005 1.25623 D46 -3.02073 0.00000 0.00000 -0.00006 -0.00006 -3.02079 D47 -3.11373 0.00000 0.00000 -0.00003 -0.00003 -3.11376 D48 -0.87098 0.00000 0.00000 -0.00004 -0.00004 -0.87103 D49 1.13519 0.00000 0.00000 -0.00005 -0.00005 1.13515 D50 1.13279 0.00000 0.00000 -0.00005 -0.00005 1.13275 D51 -2.90765 0.00000 0.00000 -0.00006 -0.00006 -2.90771 D52 -0.90147 0.00000 0.00000 -0.00007 -0.00007 -0.90153 D53 -1.77151 0.00000 0.00000 0.00027 0.00027 -1.77123 D54 2.49194 0.00000 0.00000 0.00031 0.00031 2.49225 D55 0.42002 0.00000 0.00000 0.00031 0.00031 0.42033 D56 0.00026 0.00000 0.00000 -0.00029 -0.00029 -0.00003 D57 -2.08888 0.00000 0.00000 -0.00035 -0.00035 -2.08922 D58 2.16030 0.00000 0.00000 -0.00035 -0.00035 2.15995 D59 -2.15968 0.00000 0.00000 -0.00035 -0.00035 -2.16003 D60 2.03437 0.00000 0.00000 -0.00041 -0.00041 2.03396 D61 0.00036 0.00000 0.00000 -0.00041 -0.00041 -0.00005 D62 2.08949 0.00000 0.00000 -0.00035 -0.00035 2.08914 D63 0.00035 0.00000 0.00000 -0.00041 -0.00041 -0.00005 D64 -2.03365 0.00000 0.00000 -0.00041 -0.00041 -2.03406 D65 -0.45426 0.00000 0.00000 -0.00016 -0.00016 -0.45443 D66 1.26804 0.00000 0.00000 -0.00030 -0.00030 1.26774 D67 1.77111 0.00000 0.00000 0.00015 0.00015 1.77126 D68 -0.42048 0.00000 0.00000 0.00019 0.00019 -0.42029 D69 -2.49239 0.00000 0.00000 0.00018 0.00018 -2.49220 D70 0.45446 0.00000 0.00000 -0.00005 -0.00005 0.45441 D71 -1.26758 0.00000 0.00000 -0.00019 -0.00019 -1.26778 D72 2.59451 0.00000 0.00000 0.00001 0.00001 2.59453 D73 -2.59452 0.00000 0.00000 -0.00001 -0.00001 -2.59454 D74 -1.57647 0.00000 0.00000 0.00001 0.00001 -1.57646 D75 -0.48232 0.00000 0.00000 -0.00002 -0.00002 -0.48234 D76 0.48231 0.00000 0.00000 0.00001 0.00001 0.48232 D77 1.57646 0.00000 0.00000 -0.00002 -0.00002 1.57644 D78 -2.24086 0.00000 0.00000 -0.00003 -0.00003 -2.24088 D79 1.92726 0.00000 0.00000 -0.00003 -0.00003 1.92723 D80 -0.15833 0.00000 0.00000 -0.00002 -0.00002 -0.15836 D81 2.24086 0.00000 0.00000 0.00001 0.00001 2.24087 D82 -1.92726 0.00000 0.00000 0.00001 0.00001 -1.92725 D83 0.15834 0.00000 0.00000 0.00000 0.00000 0.15834 D84 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D85 -1.76582 0.00000 0.00000 0.00002 0.00002 -1.76580 D86 2.00971 0.00000 0.00000 0.00002 0.00002 2.00973 D87 1.76585 0.00000 0.00000 -0.00006 -0.00006 1.76579 D88 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D89 -2.50761 0.00000 0.00000 -0.00005 -0.00005 -2.50766 D90 -2.00972 0.00000 0.00000 -0.00004 -0.00004 -2.00976 D91 2.50766 0.00000 0.00000 -0.00003 -0.00003 2.50763 D92 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D93 -1.91004 0.00000 0.00000 0.00003 0.00003 -1.91002 D94 0.09889 0.00000 0.00000 0.00003 0.00003 0.09892 D95 2.69573 0.00000 0.00000 0.00006 0.00006 2.69578 D96 1.91000 0.00000 0.00000 0.00003 0.00003 1.91004 D97 -0.09890 0.00000 0.00000 0.00001 0.00001 -0.09889 D98 -2.69578 0.00000 0.00000 0.00002 0.00002 -2.69576 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000554 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-2.548114D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3866 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0891 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5151 -DE/DX = 0.0 ! ! R8 R(3,16) 2.3155 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0891 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,17) 2.3157 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0955 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0989 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5582 -DE/DX = 0.0 ! ! R15 R(10,21) 2.35 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0989 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0955 -DE/DX = 0.0 ! ! R18 R(14,21) 2.3502 -DE/DX = 0.0 ! ! R19 R(15,18) 1.098 -DE/DX = 0.0 ! ! R20 R(15,21) 1.0987 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4244 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4244 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3892 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0773 -DE/DX = 0.0 ! ! R25 R(16,22) 1.3929 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0773 -DE/DX = 0.0 ! ! R27 R(17,23) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4544 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.7792 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.2856 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.4535 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.7791 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.2863 -DE/DX = 0.0 ! ! A7 A(2,3,7) 119.2228 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.2486 -DE/DX = 0.0 ! ! A9 A(2,3,16) 98.9722 -DE/DX = 0.0 ! ! A10 A(7,3,12) 115.5325 -DE/DX = 0.0 ! ! A11 A(7,3,16) 99.6492 -DE/DX = 0.0 ! ! A12 A(12,3,16) 93.7274 -DE/DX = 0.0 ! ! A13 A(1,4,8) 119.2217 -DE/DX = 0.0 ! ! A14 A(1,4,9) 120.2527 -DE/DX = 0.0 ! ! A15 A(1,4,17) 98.9689 -DE/DX = 0.0 ! ! A16 A(8,4,9) 115.5329 -DE/DX = 0.0 ! ! A17 A(8,4,17) 99.6559 -DE/DX = 0.0 ! ! A18 A(9,4,17) 93.7166 -DE/DX = 0.0 ! ! A19 A(4,9,10) 109.49 -DE/DX = 0.0 ! ! A20 A(4,9,11) 107.6877 -DE/DX = 0.0 ! ! A21 A(4,9,12) 112.73 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6689 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.6654 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.2795 -DE/DX = 0.0 ! ! A25 A(9,10,21) 123.5193 -DE/DX = 0.0 ! ! A26 A(3,12,9) 112.7311 -DE/DX = 0.0 ! ! A27 A(3,12,13) 107.6833 -DE/DX = 0.0 ! ! A28 A(3,12,14) 109.4941 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.2789 -DE/DX = 0.0 ! ! A30 A(9,12,14) 111.6644 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.6695 -DE/DX = 0.0 ! ! A32 A(12,14,21) 123.5058 -DE/DX = 0.0 ! ! A33 A(18,15,21) 110.0604 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.7873 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.7872 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.8869 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.8871 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.3904 -DE/DX = 0.0 ! ! A39 A(3,16,17) 106.8175 -DE/DX = 0.0 ! ! A40 A(3,16,19) 88.4757 -DE/DX = 0.0 ! ! A41 A(3,16,22) 106.8861 -DE/DX = 0.0 ! ! A42 A(17,16,19) 127.1112 -DE/DX = 0.0 ! ! A43 A(17,16,22) 108.993 -DE/DX = 0.0 ! ! A44 A(19,16,22) 114.2774 -DE/DX = 0.0 ! ! A45 A(4,17,16) 106.8152 -DE/DX = 0.0 ! ! A46 A(4,17,20) 88.4734 -DE/DX = 0.0 ! ! A47 A(4,17,23) 106.8888 -DE/DX = 0.0 ! ! A48 A(16,17,20) 127.1133 -DE/DX = 0.0 ! ! A49 A(16,17,23) 108.992 -DE/DX = 0.0 ! ! A50 A(20,17,23) 114.2779 -DE/DX = 0.0 ! ! A51 A(10,21,14) 60.4788 -DE/DX = 0.0 ! ! A52 A(10,21,15) 104.4991 -DE/DX = 0.0 ! ! A53 A(14,21,15) 104.508 -DE/DX = 0.0 ! ! A54 A(15,22,16) 106.8821 -DE/DX = 0.0 ! ! A55 A(15,23,17) 106.8825 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0011 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -166.1603 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 166.1634 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.002 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 171.6757 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -34.4278 -DE/DX = 0.0 ! ! D7 D(2,1,4,17) 65.2451 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 5.5856 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 159.4822 -DE/DX = 0.0 ! ! D10 D(5,1,4,17) -100.8449 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -171.6781 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 34.4336 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -65.253 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -5.5892 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) -159.4774 -DE/DX = 0.0 ! ! D16 D(6,2,3,16) 100.836 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -32.6253 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 87.9914 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -157.5784 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) 172.5684 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -66.8149 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 47.6153 -DE/DX = 0.0 ! ! D23 D(16,3,12,9) 70.0197 -DE/DX = 0.0 ! ! D24 D(16,3,12,13) -169.3636 -DE/DX = 0.0 ! ! D25 D(16,3,12,14) -54.9335 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) 56.5245 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) -71.9746 -DE/DX = 0.0 ! ! D28 D(2,3,16,22) 173.0799 -DE/DX = 0.0 ! ! D29 D(7,3,16,17) 178.4079 -DE/DX = 0.0 ! ! D30 D(7,3,16,19) 49.9088 -DE/DX = 0.0 ! ! D31 D(7,3,16,22) -65.0367 -DE/DX = 0.0 ! ! D32 D(12,3,16,17) -64.899 -DE/DX = 0.0 ! ! D33 D(12,3,16,19) 166.6019 -DE/DX = 0.0 ! ! D34 D(12,3,16,22) 51.6565 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 157.5522 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -88.0181 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) 32.6016 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -47.6339 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 66.7958 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) -172.5845 -DE/DX = 0.0 ! ! D41 D(17,4,9,10) 54.9169 -DE/DX = 0.0 ! ! D42 D(17,4,9,11) 169.3466 -DE/DX = 0.0 ! ! D43 D(17,4,9,12) -70.0337 -DE/DX = 0.0 ! ! D44 D(1,4,17,16) -56.5205 -DE/DX = 0.0 ! ! D45 D(1,4,17,20) 71.9794 -DE/DX = 0.0 ! ! D46 D(1,4,17,23) -173.075 -DE/DX = 0.0 ! ! D47 D(8,4,17,16) -178.4036 -DE/DX = 0.0 ! ! D48 D(8,4,17,20) -49.9037 -DE/DX = 0.0 ! ! D49 D(8,4,17,23) 65.0419 -DE/DX = 0.0 ! ! D50 D(9,4,17,16) 64.9042 -DE/DX = 0.0 ! ! D51 D(9,4,17,20) -166.5958 -DE/DX = 0.0 ! ! D52 D(9,4,17,23) -51.6503 -DE/DX = 0.0 ! ! D53 D(4,9,10,21) -101.4999 -DE/DX = 0.0 ! ! D54 D(11,9,10,21) 142.7777 -DE/DX = 0.0 ! ! D55 D(12,9,10,21) 24.0652 -DE/DX = 0.0 ! ! D56 D(4,9,12,3) 0.0151 -DE/DX = 0.0 ! ! D57 D(4,9,12,13) -119.6838 -DE/DX = 0.0 ! ! D58 D(4,9,12,14) 123.7761 -DE/DX = 0.0 ! ! D59 D(10,9,12,3) -123.7405 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 116.5606 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) 0.0205 -DE/DX = 0.0 ! ! D62 D(11,9,12,3) 119.7191 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) 0.0203 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -116.5198 -DE/DX = 0.0 ! ! D65 D(9,10,21,14) -26.0273 -DE/DX = 0.0 ! ! D66 D(9,10,21,15) 72.6533 -DE/DX = 0.0 ! ! D67 D(3,12,14,21) 101.4771 -DE/DX = 0.0 ! ! D68 D(9,12,14,21) -24.0917 -DE/DX = 0.0 ! ! D69 D(13,12,14,21) -142.8033 -DE/DX = 0.0 ! ! D70 D(12,14,21,10) 26.0384 -DE/DX = 0.0 ! ! D71 D(12,14,21,15) -72.6271 -DE/DX = 0.0 ! ! D72 D(18,15,21,10) 148.6547 -DE/DX = 0.0 ! ! D73 D(18,15,21,14) -148.6552 -DE/DX = 0.0 ! ! D74 D(22,15,21,10) -90.325 -DE/DX = 0.0 ! ! D75 D(22,15,21,14) -27.6348 -DE/DX = 0.0 ! ! D76 D(23,15,21,10) 27.6344 -DE/DX = 0.0 ! ! D77 D(23,15,21,14) 90.3246 -DE/DX = 0.0 ! ! D78 D(18,15,22,16) -128.3916 -DE/DX = 0.0 ! ! D79 D(21,15,22,16) 110.424 -DE/DX = 0.0 ! ! D80 D(23,15,22,16) -9.0719 -DE/DX = 0.0 ! ! D81 D(18,15,23,17) 128.392 -DE/DX = 0.0 ! ! D82 D(21,15,23,17) -110.4236 -DE/DX = 0.0 ! ! D83 D(22,15,23,17) 9.0722 -DE/DX = 0.0 ! ! D84 D(3,16,17,4) -0.0012 -DE/DX = 0.0 ! ! D85 D(3,16,17,20) -101.1739 -DE/DX = 0.0 ! ! D86 D(3,16,17,23) 115.1479 -DE/DX = 0.0 ! ! D87 D(19,16,17,4) 101.1755 -DE/DX = 0.0 ! ! D88 D(19,16,17,20) 0.0028 -DE/DX = 0.0 ! ! D89 D(19,16,17,23) -143.6754 -DE/DX = 0.0 ! ! D90 D(22,16,17,4) -115.1487 -DE/DX = 0.0 ! ! D91 D(22,16,17,20) 143.6786 -DE/DX = 0.0 ! ! D92 D(22,16,17,23) 0.0003 -DE/DX = 0.0 ! ! D93 D(3,16,22,15) -109.4373 -DE/DX = 0.0 ! ! D94 D(17,16,22,15) 5.6659 -DE/DX = 0.0 ! ! D95 D(19,16,22,15) 154.4537 -DE/DX = 0.0 ! ! D96 D(4,17,23,15) 109.4351 -DE/DX = 0.0 ! ! D97 D(16,17,23,15) -5.6664 -DE/DX = 0.0 ! ! D98 D(20,17,23,15) -154.457 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.297579 0.378300 0.045603 2 6 0 -3.297691 -1.029454 0.044951 3 6 0 -2.355412 -1.690528 0.818097 4 6 0 -2.355184 1.038528 0.819340 5 1 0 -3.863163 0.919209 -0.710655 6 1 0 -3.863335 -1.569571 -0.711829 7 1 0 -2.253234 -2.770666 0.723566 8 1 0 -2.252835 2.118732 0.725753 9 6 0 -1.908316 0.452458 2.143130 10 1 0 -0.925238 0.856598 2.408547 11 1 0 -2.597462 0.815108 2.918445 12 6 0 -1.908648 -1.105719 2.142482 13 1 0 -2.598226 -1.468710 2.917255 14 1 0 -0.925827 -1.510481 2.407918 15 6 0 1.252247 -0.326691 1.037179 16 6 0 -0.439518 -1.020433 -0.296310 17 6 0 -0.439291 0.368788 -0.295715 18 1 0 2.329012 -0.326780 0.822300 19 1 0 -0.719545 -1.670026 -1.108791 20 1 0 -0.719137 1.019198 -1.107605 21 1 0 1.084645 -0.327130 2.122989 22 8 0 0.643755 -1.474254 0.452511 23 8 0 0.644142 0.821588 0.453492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 C 2.400932 1.386602 0.000000 4 C 1.386607 2.400948 2.729056 0.000000 5 H 1.088299 2.165176 3.379515 2.151540 0.000000 6 H 2.165176 1.088299 2.151543 3.379524 2.488780 7 H 3.386189 2.140847 1.089070 3.811761 4.273645 8 H 2.140841 3.386192 3.811760 1.089071 2.468862 9 C 2.516976 2.920408 2.558905 1.515120 3.490469 10 H 3.382348 3.843477 3.326077 2.145559 4.285411 11 H 2.989010 3.485641 3.278454 2.124819 3.844893 12 C 2.920333 2.516922 1.515122 2.558885 4.007600 13 H 3.485244 2.988700 2.124765 3.278194 4.523710 14 H 3.843597 3.382417 2.145615 3.326272 4.925123 15 C 4.709687 4.709600 3.863063 3.863267 5.547487 16 C 3.200292 2.878488 2.315509 3.025520 3.956670 17 C 2.878611 3.200248 3.025373 2.315717 3.492569 18 H 5.723541 5.723444 4.878899 4.879115 6.499652 19 H 3.489201 2.896254 2.527722 3.705302 4.092063 20 H 2.896377 3.489169 3.705178 2.527872 3.170562 21 H 4.900720 4.900650 3.923722 3.923894 5.836412 22 O 4.373974 3.987349 3.029098 3.929666 5.233921 23 O 3.987485 4.373935 3.929503 3.029333 4.656239 6 7 8 9 10 6 H 0.000000 7 H 2.468889 0.000000 8 H 4.273632 4.889398 0.000000 9 C 4.007679 3.538736 2.214525 0.000000 10 H 4.924984 4.214235 2.487426 1.095545 0.000000 11 H 4.524159 4.218264 2.574121 1.098886 1.748729 12 C 3.490423 2.214522 3.538739 1.558177 2.211013 13 H 3.844597 2.574175 4.218023 2.183147 2.909421 14 H 4.285472 2.487391 4.214477 2.211001 2.367080 15 C 5.547338 4.284829 4.285169 3.437929 2.832360 16 C 3.492382 2.719012 3.766575 3.205876 3.327976 17 C 3.956573 3.766363 2.719310 2.848333 2.790545 18 H 6.499481 5.194161 5.194533 4.506301 3.808767 19 H 3.170345 2.630807 4.480091 4.061170 4.335644 20 H 4.091986 4.479923 2.631046 3.507509 3.525938 21 H 5.836297 4.367000 4.367297 3.092892 2.349975 22 O 4.656033 3.185389 4.623251 3.617109 3.423550 23 O 5.233829 4.622987 3.185778 3.083208 2.507273 11 12 13 14 15 11 H 0.000000 12 C 2.183154 0.000000 13 H 2.283818 1.098888 0.000000 14 H 2.909187 1.095548 1.748739 0.000000 15 C 4.434312 3.437999 4.434528 2.832718 0.000000 16 C 4.284925 2.848390 3.897175 2.790966 2.263082 17 C 3.897144 3.205930 4.284924 3.328363 2.263094 18 H 5.474293 4.506372 5.474533 3.809109 1.097997 19 H 5.091276 3.507589 4.447361 3.526365 3.209002 20 H 4.447340 4.061191 5.091185 4.336001 3.209030 21 H 3.936416 3.092957 3.936699 2.350213 1.098670 22 O 4.671991 3.083275 4.072522 2.507692 1.424430 23 O 4.072349 3.617172 4.672102 3.423906 1.424439 16 17 18 19 20 16 C 0.000000 17 C 1.389221 0.000000 18 H 3.065486 3.065497 0.000000 19 H 1.077270 2.212780 3.850600 0.000000 20 H 2.212800 1.077271 3.850637 2.689224 0.000000 21 H 2.942236 2.942246 1.800067 3.937369 3.937381 22 O 1.392899 2.264870 2.072084 2.081965 3.241719 23 O 2.264854 1.392898 2.072090 3.241683 2.081971 21 22 23 21 H 0.000000 22 O 2.073831 0.000000 23 O 2.073841 2.295843 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 -2.109705 0.703728 -0.726716 2 6 0 -2.109577 -0.704027 -0.726603 3 6 0 -1.193909 -1.364520 0.078359 4 6 0 -1.194145 1.364536 0.078120 5 1 0 -2.649447 1.244130 -1.501982 6 1 0 -2.649194 -1.244650 -1.501803 7 1 0 -1.088422 -2.444690 -0.012070 8 1 0 -1.088854 2.444708 -0.012538 9 6 0 -0.792257 0.779259 1.416598 10 1 0 0.181211 1.183713 1.714923 11 1 0 -1.507311 1.142208 2.167941 12 6 0 -0.792325 -0.778919 1.416789 13 1 0 -1.507680 -1.141610 2.167972 14 1 0 0.181010 -1.183367 1.715565 15 6 0 2.404055 0.000061 0.418699 16 6 0 0.758509 -0.694695 -0.970917 17 6 0 0.758501 0.694526 -0.971073 18 1 0 3.487477 0.000042 0.240395 19 1 0 0.506248 -1.344774 -1.792057 20 1 0 0.506199 1.344450 -1.792325 21 1 0 2.199791 0.000179 1.498214 22 8 0 1.815882 -1.147923 -0.185607 23 8 0 1.815879 1.147919 -0.185865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100594 1.0127515 0.9486917 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22889 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84211 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95124 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09921 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39833 1.42704 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58530 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98101 2.00053 2.01937 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14083 2.16019 2.23013 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27991 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52225 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76591 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00622 4.10578 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 2 2S 0.00011 0.00002 -0.00007 -0.00010 -0.00006 3 2PX 0.00001 0.00000 -0.00002 -0.00007 -0.00005 4 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 5 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 6 3S -0.00117 -0.00011 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0.003494 -0.000126 -0.016903 -0.022839 0.000006 3 C -0.039438 -0.033811 0.000260 0.109668 -0.006325 -0.000074 4 C 0.002383 0.001390 0.000260 -0.006325 0.109651 -0.000074 5 H -0.000001 0.000017 0.000000 -0.000074 0.000631 0.000000 6 H -0.000050 -0.000199 0.000000 0.000631 -0.000074 0.000000 7 H -0.000655 -0.000667 -0.000038 -0.008905 0.001100 0.000000 8 H -0.000112 -0.000156 -0.000038 0.001099 -0.008900 0.000000 9 C -0.034060 -0.027677 -0.000449 -0.014419 -0.004115 0.000065 10 H 0.004406 -0.012412 -0.000292 0.000553 -0.010514 0.000259 11 H -0.012447 0.004404 -0.000014 0.000341 0.002064 -0.000002 12 C 0.375820 0.352751 -0.000448 -0.004126 -0.014423 0.000066 13 H 0.602093 -0.042566 -0.000014 0.002065 0.000341 -0.000002 14 H -0.042566 0.605942 -0.000291 -0.010500 0.000554 0.000259 15 C -0.000014 -0.000291 4.669072 -0.058176 -0.058174 0.366228 16 C 0.002065 -0.010500 -0.058176 4.923714 0.490220 0.003982 17 C 0.000341 0.000554 -0.058174 0.490220 4.923717 0.003983 18 H -0.000002 0.000259 0.366228 0.003982 0.003983 0.618287 19 H -0.000059 0.000522 0.005649 0.381034 -0.042178 0.000081 20 H 0.000003 -0.000050 0.005649 -0.042178 0.381031 0.000081 21 H 0.000088 -0.001802 0.360618 0.004888 0.004888 -0.072751 22 O 0.000029 0.013072 0.255655 0.230647 -0.039176 -0.035469 23 O -0.000028 0.000123 0.255652 -0.039178 0.230650 -0.035468 19 20 21 22 23 1 C 0.002106 -0.004214 -0.000062 0.000474 0.000580 2 C -0.004215 0.002107 -0.000062 0.000580 0.000474 3 C -0.018631 0.001041 0.000715 -0.010800 -0.000389 4 C 0.001041 -0.018622 0.000715 -0.000388 -0.010794 5 H 0.000020 0.000298 0.000000 0.000001 -0.000014 6 H 0.000298 0.000020 0.000000 -0.000014 0.000001 7 H -0.000381 -0.000034 0.000009 0.000524 -0.000011 8 H -0.000034 -0.000379 0.000009 -0.000011 0.000523 9 C 0.000286 0.000460 0.000523 0.000320 -0.004502 10 H -0.000050 0.000523 -0.001805 0.000124 0.013086 11 H 0.000003 -0.000059 0.000088 -0.000028 0.000029 12 C 0.000462 0.000286 0.000521 -0.004492 0.000321 13 H -0.000059 0.000003 0.000088 0.000029 -0.000028 14 H 0.000522 -0.000050 -0.001802 0.013072 0.000123 15 C 0.005649 0.005649 0.360618 0.255655 0.255652 16 C 0.381034 -0.042178 0.004888 0.230647 -0.039178 17 C -0.042178 0.381031 0.004888 -0.039176 0.230650 18 H 0.000081 0.000081 -0.072751 -0.035469 -0.035468 19 H 0.540700 -0.000192 -0.000394 -0.036732 0.002500 20 H -0.000192 0.540690 -0.000394 0.002500 -0.036732 21 H -0.000394 -0.000394 0.665550 -0.050948 -0.050947 22 O -0.036732 0.002500 -0.050948 8.190573 -0.042486 23 O 0.002500 -0.036732 -0.050947 -0.042486 8.190559 Mulliken charges: 1 1 C -0.110655 2 C -0.110652 3 C -0.149478 4 C -0.149465 5 H 0.115828 6 H 0.115826 7 H 0.122809 8 H 0.122802 9 C -0.285534 10 H 0.146545 11 H 0.146374 12 C -0.285516 13 H 0.146382 14 H 0.146531 15 C 0.199142 16 C 0.074773 17 C 0.074774 18 H 0.150538 19 H 0.168165 20 H 0.168164 21 H 0.140552 22 O -0.473954 23 O -0.473951 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005173 2 C 0.005174 3 C -0.026670 4 C -0.026663 9 C 0.007386 12 C 0.007397 15 C 0.490233 16 C 0.242937 17 C 0.242937 22 O -0.473954 23 O -0.473951 Electronic spatial extent (au): = 1462.8664 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2910 Y= -0.0001 Z= -0.2503 Tot= 0.3839 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0620 YY= -66.2574 ZZ= -61.0980 XY= -0.0001 XZ= 2.5925 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5895 YY= -1.7849 ZZ= 3.3745 XY= -0.0001 XZ= 2.5925 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3308 YYY= -0.0014 ZZZ= -4.5902 XYY= -4.5858 XXY= 0.0013 XXZ= 2.3238 XZZ= 4.2928 YZZ= 0.0003 YYZ= -4.6297 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3310 YYYY= -454.0204 ZZZZ= -400.8113 XXXY= 0.0009 XXXZ= 25.2475 YYYX= -0.0022 YYYZ= 0.0012 ZZZX= -1.4230 ZZZY= -0.0020 XXYY= -270.3034 XXZZ= -230.4581 YYZZ= -137.0172 XXYZ= 0.0020 YYXZ= 2.4754 ZZXY= -0.0008 N-N= 6.505346660805D+02 E-N=-2.466037836264D+03 KE= 4.958567286560D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026218 2 O -19.176831 29.026285 3 O -10.292296 15.888379 4 O -10.238598 15.880970 5 O -10.238017 15.892084 6 O -10.186436 15.890007 7 O -10.186414 15.884507 8 O -10.180370 15.882765 9 O -10.180194 15.889177 10 O -10.169364 15.876087 11 O -10.168862 15.885789 12 O -1.107169 2.296507 13 O -1.013195 2.785728 14 O -0.829084 1.400527 15 O -0.765909 1.721682 16 O -0.733696 1.473755 17 O -0.728678 1.513929 18 O -0.643758 1.895235 19 O -0.614529 1.756532 20 O -0.603989 1.457207 21 O -0.584676 1.408521 22 O -0.532374 1.336076 23 O -0.511541 1.178822 24 O -0.494177 0.996032 25 O -0.470196 1.352491 26 O -0.446711 1.573918 27 O -0.443553 1.143036 28 O -0.441044 1.573754 29 O -0.405580 1.357447 30 O -0.397903 1.212973 31 O -0.389635 1.719109 32 O -0.384147 1.292315 33 O -0.373291 1.575183 34 O -0.355257 2.366505 35 O -0.348819 1.413679 36 O -0.328580 1.796954 37 O -0.319425 1.470149 38 O -0.317080 1.391308 39 O -0.286259 1.368461 40 O -0.198006 1.279522 41 O -0.185597 1.798739 42 V -0.006986 1.479531 43 V 0.010188 1.673712 44 V 0.083786 0.940081 45 V 0.112325 0.984515 46 V 0.119133 1.770412 47 V 0.122466 1.842625 48 V 0.123157 0.999988 49 V 0.135170 1.073435 50 V 0.144243 1.535428 51 V 0.145258 1.041203 52 V 0.163942 1.653364 53 V 0.171442 1.388396 54 V 0.177647 1.367800 55 V 0.192700 1.270978 56 V 0.197771 2.353375 57 V 0.203001 1.219664 58 V 0.228887 1.314362 59 V 0.236117 1.143581 60 V 0.242721 1.412674 61 V 0.249115 1.439826 62 V 0.304389 1.683471 63 V 0.313625 1.479594 64 V 0.326617 1.752317 65 V 0.370133 2.525627 66 V 0.432158 1.929585 67 V 0.473980 1.814292 68 V 0.477971 1.842659 69 V 0.491401 1.616043 70 V 0.508307 2.036391 71 V 0.523167 2.095519 72 V 0.546532 2.522551 73 V 0.547871 1.755755 74 V 0.548668 2.108092 75 V 0.568906 2.371579 76 V 0.579344 2.171921 77 V 0.607435 2.323819 78 V 0.613354 1.950984 79 V 0.618225 1.942441 80 V 0.636306 2.358908 81 V 0.663090 2.521668 82 V 0.678634 2.532045 83 V 0.712830 2.399504 84 V 0.722927 2.418487 85 V 0.740942 2.512549 86 V 0.751900 2.579566 87 V 0.775363 2.174640 88 V 0.795747 2.393704 89 V 0.798773 2.614825 90 V 0.810709 2.532998 91 V 0.828474 2.500812 92 V 0.842109 2.285801 93 V 0.854432 2.766063 94 V 0.864505 2.706409 95 V 0.880606 2.597073 96 V 0.884448 2.489264 97 V 0.885197 2.710966 98 V 0.887089 2.868295 99 V 0.898055 2.577241 100 V 0.913854 2.700552 101 V 0.937166 2.656035 102 V 0.940303 2.589411 103 V 0.951236 2.714941 104 V 1.007937 2.256275 105 V 1.014390 2.336357 106 V 1.022948 2.836208 107 V 1.027250 2.464880 108 V 1.092088 3.076118 109 V 1.099205 2.654201 110 V 1.114140 2.823561 111 V 1.149207 2.616014 112 V 1.151873 2.999899 113 V 1.189463 2.470873 114 V 1.204054 2.548152 115 V 1.251267 2.394755 116 V 1.264388 2.522645 117 V 1.367264 2.620158 118 V 1.370460 2.851781 119 V 1.398335 2.557562 120 V 1.427041 2.655116 121 V 1.432163 2.569742 122 V 1.438602 2.643857 123 V 1.475739 2.604534 124 V 1.492042 2.727378 125 V 1.526425 2.731801 126 V 1.585295 2.729111 127 V 1.639988 2.848133 128 V 1.661094 2.867848 129 V 1.720442 2.847309 130 V 1.723417 2.956478 131 V 1.758450 2.890036 132 V 1.770892 3.084050 133 V 1.794189 3.089685 134 V 1.860007 3.080342 135 V 1.877782 3.223058 136 V 1.885341 3.369060 137 V 1.908422 3.243949 138 V 1.935620 3.247706 139 V 1.958247 3.419452 140 V 1.976521 3.549610 141 V 1.978378 3.699692 142 V 1.981014 3.551349 143 V 2.000535 3.502416 144 V 2.019366 3.666483 145 V 2.041607 3.521291 146 V 2.088899 3.490911 147 V 2.120238 3.689760 148 V 2.140826 3.517955 149 V 2.160190 3.640541 150 V 2.230128 3.505996 151 V 2.254877 3.549650 152 V 2.262028 3.557637 153 V 2.279913 3.600190 154 V 2.291931 3.680223 155 V 2.309613 3.817494 156 V 2.318550 3.601920 157 V 2.371170 3.779160 158 V 2.401507 3.844963 159 V 2.434357 3.875081 160 V 2.448086 3.771392 161 V 2.451441 3.854194 162 V 2.484078 3.927506 163 V 2.522246 3.909226 164 V 2.545380 4.007370 165 V 2.598899 4.362533 166 V 2.627404 4.427861 167 V 2.645181 4.262201 168 V 2.675687 4.223226 169 V 2.692959 4.304451 170 V 2.694419 4.369061 171 V 2.736159 4.291616 172 V 2.765914 4.303023 173 V 2.803898 4.577673 174 V 2.866863 4.485886 175 V 2.879951 4.651923 176 V 2.944564 4.768116 177 V 3.105761 4.916549 178 V 3.131189 4.838727 179 V 4.006221 10.862462 180 V 4.105775 10.794554 181 V 4.127667 10.147715 182 V 4.252022 10.394602 183 V 4.268090 10.250238 184 V 4.362069 10.479367 185 V 4.370179 10.258845 186 V 4.448583 10.340598 187 V 4.489350 10.367748 188 V 4.649656 10.705345 189 V 4.874521 11.552623 Total kinetic energy from orbitals= 4.958567286560D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RB3LYP|6-31G(d)|C9H12O2|MPG15|20-Fe b-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity integral=grid=ultrafine pop=full gfprint||ts_pm6_to_b3lyp_calc||0, 1|C,-3.2975790543,0.3783000182,0.045603019|C,-3.2976912686,-1.02945437 18,0.0449508493|C,-2.3554124013,-1.6905283894,0.8180973093|C,-2.355183 6377,1.0385277698,0.8193402699|H,-3.8631630604,0.9192089626,-0.7106550 677|H,-3.86333541,-1.5695710554,-0.7118291361|H,-2.2532340024,-2.77066 56977,0.723566348|H,-2.2528347803,2.1187319112,0.7257532638|C,-1.90831 60711,0.4524575243,2.143129608|H,-0.9252376137,0.8565984012,2.40854711 01|H,-2.5974621626,0.8151077219,2.9184445002|C,-1.9086477491,-1.105719 3589,2.142481968|H,-2.5982259623,-1.4687099315,2.9172551457|H,-0.92582 67932,-1.5104813728,2.4079180087|C,1.2522467562,-0.3266910931,1.037178 7558|C,-0.4395181816,-1.0204331826,-0.2963102645|C,-0.4392907351,0.368 7875916,-0.2957153313|H,2.3290120313,-0.3267801572,0.8222996734|H,-0.7 195450465,-1.6700257592,-1.1087909441|H,-0.7191373227,1.0191983878,-1. 1076048921|H,1.0846449673,-0.3271301507,2.1229891797|O,0.6437552662,-1 .474254292,0.4525106827|O,0.6441416118,0.8215880235,0.4534919443||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=5.176e-009|RMSF=2.1 51e-006|Dipole=0.1110885,0.000012,-0.1023045|Quadrupole=-1.0471344,-1. 3270459,2.3741803,-0.0011772,2.0479224,-0.0018815|PG=C01 [X(C9H12O2)]| |@ SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 22 minutes 0.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 11:37:49 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Exo\ts_pm6_to_b3lyp_calc.chk" -------------------- ts_pm6_to_b3lyp_calc -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.2975790543,0.3783000182,0.045603019 C,0,-3.2976912686,-1.0294543718,0.0449508493 C,0,-2.3554124013,-1.6905283894,0.8180973093 C,0,-2.3551836377,1.0385277698,0.8193402699 H,0,-3.8631630604,0.9192089626,-0.7106550677 H,0,-3.86333541,-1.5695710554,-0.7118291361 H,0,-2.2532340024,-2.7706656977,0.723566348 H,0,-2.2528347803,2.1187319112,0.7257532638 C,0,-1.9083160711,0.4524575243,2.143129608 H,0,-0.9252376137,0.8565984012,2.4085471101 H,0,-2.5974621626,0.8151077219,2.9184445002 C,0,-1.9086477491,-1.1057193589,2.142481968 H,0,-2.5982259623,-1.4687099315,2.9172551457 H,0,-0.9258267932,-1.5104813728,2.4079180087 C,0,1.2522467562,-0.3266910931,1.0371787558 C,0,-0.4395181816,-1.0204331826,-0.2963102645 C,0,-0.4392907351,0.3687875916,-0.2957153313 H,0,2.3290120313,-0.3267801572,0.8222996734 H,0,-0.7195450465,-1.6700257592,-1.1087909441 H,0,-0.7191373227,1.0191983878,-1.1076048921 H,0,1.0846449673,-0.3271301507,2.1229891797 O,0,0.6437552662,-1.474254292,0.4525106827 O,0,0.6441416118,0.8215880235,0.4534919443 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3866 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3866 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0883 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0891 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5151 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.3155 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(4,17) 2.3157 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0955 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5582 calculate D2E/DX2 analytically ! ! R15 R(10,21) 2.35 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0989 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0955 calculate D2E/DX2 analytically ! ! R18 R(14,21) 2.3502 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.098 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.0987 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4244 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4244 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3892 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0773 calculate D2E/DX2 analytically ! ! R25 R(16,22) 1.3929 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0773 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4544 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.7792 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.2856 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.4535 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 119.7791 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.2863 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 119.2228 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.2486 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 98.9722 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 115.5325 calculate D2E/DX2 analytically ! ! A11 A(7,3,16) 99.6492 calculate D2E/DX2 analytically ! ! A12 A(12,3,16) 93.7274 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 119.2217 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 120.2527 calculate D2E/DX2 analytically ! ! A15 A(1,4,17) 98.9689 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 115.5329 calculate D2E/DX2 analytically ! ! A17 A(8,4,17) 99.6559 calculate D2E/DX2 analytically ! ! A18 A(9,4,17) 93.7166 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 109.49 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 107.6877 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 112.73 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.6689 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 111.6654 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.2795 calculate D2E/DX2 analytically ! ! A25 A(9,10,21) 123.5193 calculate D2E/DX2 analytically ! ! A26 A(3,12,9) 112.7311 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 107.6833 calculate D2E/DX2 analytically ! ! A28 A(3,12,14) 109.4941 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.2789 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 111.6644 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.6695 calculate D2E/DX2 analytically ! ! A32 A(12,14,21) 123.5058 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 110.0604 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 109.7873 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 109.7872 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 109.8869 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 109.8871 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 107.3904 calculate D2E/DX2 analytically ! ! A39 A(3,16,17) 106.8175 calculate D2E/DX2 analytically ! ! A40 A(3,16,19) 88.4757 calculate D2E/DX2 analytically ! ! A41 A(3,16,22) 106.8861 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 127.1112 calculate D2E/DX2 analytically ! ! A43 A(17,16,22) 108.993 calculate D2E/DX2 analytically ! ! A44 A(19,16,22) 114.2774 calculate D2E/DX2 analytically ! ! A45 A(4,17,16) 106.8152 calculate D2E/DX2 analytically ! ! A46 A(4,17,20) 88.4734 calculate D2E/DX2 analytically ! ! A47 A(4,17,23) 106.8888 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 127.1133 calculate D2E/DX2 analytically ! ! A49 A(16,17,23) 108.992 calculate D2E/DX2 analytically ! ! A50 A(20,17,23) 114.2779 calculate D2E/DX2 analytically ! ! A51 A(10,21,14) 60.4788 calculate D2E/DX2 analytically ! ! A52 A(10,21,15) 104.4991 calculate D2E/DX2 analytically ! ! A53 A(14,21,15) 104.508 calculate D2E/DX2 analytically ! ! A54 A(15,22,16) 106.8821 calculate D2E/DX2 analytically ! ! A55 A(15,23,17) 106.8825 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0011 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -166.1603 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 166.1634 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.002 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 171.6757 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -34.4278 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,17) 65.2451 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 5.5856 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) 159.4822 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,17) -100.8449 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -171.6781 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 34.4336 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -65.253 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) -5.5892 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) -159.4774 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,16) 100.836 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) -32.6253 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) 87.9914 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) -157.5784 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) 172.5684 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) -66.8149 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) 47.6153 calculate D2E/DX2 analytically ! ! D23 D(16,3,12,9) 70.0197 calculate D2E/DX2 analytically ! ! D24 D(16,3,12,13) -169.3636 calculate D2E/DX2 analytically ! ! D25 D(16,3,12,14) -54.9335 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) 56.5245 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) -71.9746 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,22) 173.0799 calculate D2E/DX2 analytically ! ! D29 D(7,3,16,17) 178.4079 calculate D2E/DX2 analytically ! ! D30 D(7,3,16,19) 49.9088 calculate D2E/DX2 analytically ! ! D31 D(7,3,16,22) -65.0367 calculate D2E/DX2 analytically ! ! D32 D(12,3,16,17) -64.899 calculate D2E/DX2 analytically ! ! D33 D(12,3,16,19) 166.6019 calculate D2E/DX2 analytically ! ! D34 D(12,3,16,22) 51.6565 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) 157.5522 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) -88.0181 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) 32.6016 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -47.6339 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 66.7958 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) -172.5845 calculate D2E/DX2 analytically ! ! D41 D(17,4,9,10) 54.9169 calculate D2E/DX2 analytically ! ! D42 D(17,4,9,11) 169.3466 calculate D2E/DX2 analytically ! ! D43 D(17,4,9,12) -70.0337 calculate D2E/DX2 analytically ! ! D44 D(1,4,17,16) -56.5205 calculate D2E/DX2 analytically ! ! D45 D(1,4,17,20) 71.9794 calculate D2E/DX2 analytically ! ! D46 D(1,4,17,23) -173.075 calculate D2E/DX2 analytically ! ! D47 D(8,4,17,16) -178.4036 calculate D2E/DX2 analytically ! ! D48 D(8,4,17,20) -49.9037 calculate D2E/DX2 analytically ! ! D49 D(8,4,17,23) 65.0419 calculate D2E/DX2 analytically ! ! D50 D(9,4,17,16) 64.9042 calculate D2E/DX2 analytically ! ! D51 D(9,4,17,20) -166.5958 calculate D2E/DX2 analytically ! ! D52 D(9,4,17,23) -51.6503 calculate D2E/DX2 analytically ! ! D53 D(4,9,10,21) -101.4999 calculate D2E/DX2 analytically ! ! D54 D(11,9,10,21) 142.7777 calculate D2E/DX2 analytically ! ! D55 D(12,9,10,21) 24.0652 calculate D2E/DX2 analytically ! ! D56 D(4,9,12,3) 0.0151 calculate D2E/DX2 analytically ! ! D57 D(4,9,12,13) -119.6838 calculate D2E/DX2 analytically ! ! D58 D(4,9,12,14) 123.7761 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,3) -123.7405 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 116.5606 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) 0.0205 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,3) 119.7191 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) 0.0203 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -116.5198 calculate D2E/DX2 analytically ! ! D65 D(9,10,21,14) -26.0273 calculate D2E/DX2 analytically ! ! D66 D(9,10,21,15) 72.6533 calculate D2E/DX2 analytically ! ! D67 D(3,12,14,21) 101.4771 calculate D2E/DX2 analytically ! ! D68 D(9,12,14,21) -24.0917 calculate D2E/DX2 analytically ! ! D69 D(13,12,14,21) -142.8033 calculate D2E/DX2 analytically ! ! D70 D(12,14,21,10) 26.0384 calculate D2E/DX2 analytically ! ! D71 D(12,14,21,15) -72.6271 calculate D2E/DX2 analytically ! ! D72 D(18,15,21,10) 148.6547 calculate D2E/DX2 analytically ! ! D73 D(18,15,21,14) -148.6552 calculate D2E/DX2 analytically ! ! D74 D(22,15,21,10) -90.325 calculate D2E/DX2 analytically ! ! D75 D(22,15,21,14) -27.6348 calculate D2E/DX2 analytically ! ! D76 D(23,15,21,10) 27.6344 calculate D2E/DX2 analytically ! ! D77 D(23,15,21,14) 90.3246 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,16) -128.3916 calculate D2E/DX2 analytically ! ! D79 D(21,15,22,16) 110.424 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,16) -9.0719 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,17) 128.392 calculate D2E/DX2 analytically ! ! D82 D(21,15,23,17) -110.4236 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,17) 9.0722 calculate D2E/DX2 analytically ! ! D84 D(3,16,17,4) -0.0012 calculate D2E/DX2 analytically ! ! D85 D(3,16,17,20) -101.1739 calculate D2E/DX2 analytically ! ! D86 D(3,16,17,23) 115.1479 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,4) 101.1755 calculate D2E/DX2 analytically ! ! D88 D(19,16,17,20) 0.0028 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,23) -143.6754 calculate D2E/DX2 analytically ! ! D90 D(22,16,17,4) -115.1487 calculate D2E/DX2 analytically ! ! D91 D(22,16,17,20) 143.6786 calculate D2E/DX2 analytically ! ! D92 D(22,16,17,23) 0.0003 calculate D2E/DX2 analytically ! ! D93 D(3,16,22,15) -109.4373 calculate D2E/DX2 analytically ! ! D94 D(17,16,22,15) 5.6659 calculate D2E/DX2 analytically ! ! D95 D(19,16,22,15) 154.4537 calculate D2E/DX2 analytically ! ! D96 D(4,17,23,15) 109.4351 calculate D2E/DX2 analytically ! ! D97 D(16,17,23,15) -5.6664 calculate D2E/DX2 analytically ! ! D98 D(20,17,23,15) -154.457 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 -3.297579 0.378300 0.045603 2 6 0 -3.297691 -1.029454 0.044951 3 6 0 -2.355412 -1.690528 0.818097 4 6 0 -2.355184 1.038528 0.819340 5 1 0 -3.863163 0.919209 -0.710655 6 1 0 -3.863335 -1.569571 -0.711829 7 1 0 -2.253234 -2.770666 0.723566 8 1 0 -2.252835 2.118732 0.725753 9 6 0 -1.908316 0.452458 2.143130 10 1 0 -0.925238 0.856598 2.408547 11 1 0 -2.597462 0.815108 2.918445 12 6 0 -1.908648 -1.105719 2.142482 13 1 0 -2.598226 -1.468710 2.917255 14 1 0 -0.925827 -1.510481 2.407918 15 6 0 1.252247 -0.326691 1.037179 16 6 0 -0.439518 -1.020433 -0.296310 17 6 0 -0.439291 0.368788 -0.295715 18 1 0 2.329012 -0.326780 0.822300 19 1 0 -0.719545 -1.670026 -1.108791 20 1 0 -0.719137 1.019198 -1.107605 21 1 0 1.084645 -0.327130 2.122989 22 8 0 0.643755 -1.474254 0.452511 23 8 0 0.644142 0.821588 0.453492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 C 2.400932 1.386602 0.000000 4 C 1.386607 2.400948 2.729056 0.000000 5 H 1.088299 2.165176 3.379515 2.151540 0.000000 6 H 2.165176 1.088299 2.151543 3.379524 2.488780 7 H 3.386189 2.140847 1.089070 3.811761 4.273645 8 H 2.140841 3.386192 3.811760 1.089071 2.468862 9 C 2.516976 2.920408 2.558905 1.515120 3.490469 10 H 3.382348 3.843477 3.326077 2.145559 4.285411 11 H 2.989010 3.485641 3.278454 2.124819 3.844893 12 C 2.920333 2.516922 1.515122 2.558885 4.007600 13 H 3.485244 2.988700 2.124765 3.278194 4.523710 14 H 3.843597 3.382417 2.145615 3.326272 4.925123 15 C 4.709687 4.709600 3.863063 3.863267 5.547487 16 C 3.200292 2.878488 2.315509 3.025520 3.956670 17 C 2.878611 3.200248 3.025373 2.315717 3.492569 18 H 5.723541 5.723444 4.878899 4.879115 6.499652 19 H 3.489201 2.896254 2.527722 3.705302 4.092063 20 H 2.896377 3.489169 3.705178 2.527872 3.170562 21 H 4.900720 4.900650 3.923722 3.923894 5.836412 22 O 4.373974 3.987349 3.029098 3.929666 5.233921 23 O 3.987485 4.373935 3.929503 3.029333 4.656239 6 7 8 9 10 6 H 0.000000 7 H 2.468889 0.000000 8 H 4.273632 4.889398 0.000000 9 C 4.007679 3.538736 2.214525 0.000000 10 H 4.924984 4.214235 2.487426 1.095545 0.000000 11 H 4.524159 4.218264 2.574121 1.098886 1.748729 12 C 3.490423 2.214522 3.538739 1.558177 2.211013 13 H 3.844597 2.574175 4.218023 2.183147 2.909421 14 H 4.285472 2.487391 4.214477 2.211001 2.367080 15 C 5.547338 4.284829 4.285169 3.437929 2.832360 16 C 3.492382 2.719012 3.766575 3.205876 3.327976 17 C 3.956573 3.766363 2.719310 2.848333 2.790545 18 H 6.499481 5.194161 5.194533 4.506301 3.808767 19 H 3.170345 2.630807 4.480091 4.061170 4.335644 20 H 4.091986 4.479923 2.631046 3.507509 3.525938 21 H 5.836297 4.367000 4.367297 3.092892 2.349975 22 O 4.656033 3.185389 4.623251 3.617109 3.423550 23 O 5.233829 4.622987 3.185778 3.083208 2.507273 11 12 13 14 15 11 H 0.000000 12 C 2.183154 0.000000 13 H 2.283818 1.098888 0.000000 14 H 2.909187 1.095548 1.748739 0.000000 15 C 4.434312 3.437999 4.434528 2.832718 0.000000 16 C 4.284925 2.848390 3.897175 2.790966 2.263082 17 C 3.897144 3.205930 4.284924 3.328363 2.263094 18 H 5.474293 4.506372 5.474533 3.809109 1.097997 19 H 5.091276 3.507589 4.447361 3.526365 3.209002 20 H 4.447340 4.061191 5.091185 4.336001 3.209030 21 H 3.936416 3.092957 3.936699 2.350213 1.098670 22 O 4.671991 3.083275 4.072522 2.507692 1.424430 23 O 4.072349 3.617172 4.672102 3.423906 1.424439 16 17 18 19 20 16 C 0.000000 17 C 1.389221 0.000000 18 H 3.065486 3.065497 0.000000 19 H 1.077270 2.212780 3.850600 0.000000 20 H 2.212800 1.077271 3.850637 2.689224 0.000000 21 H 2.942236 2.942246 1.800067 3.937369 3.937381 22 O 1.392899 2.264870 2.072084 2.081965 3.241719 23 O 2.264854 1.392898 2.072090 3.241683 2.081971 21 22 23 21 H 0.000000 22 O 2.073831 0.000000 23 O 2.073841 2.295843 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 -2.109705 0.703728 -0.726716 2 6 0 -2.109577 -0.704027 -0.726603 3 6 0 -1.193909 -1.364520 0.078359 4 6 0 -1.194145 1.364536 0.078120 5 1 0 -2.649447 1.244130 -1.501982 6 1 0 -2.649194 -1.244650 -1.501803 7 1 0 -1.088422 -2.444690 -0.012070 8 1 0 -1.088854 2.444708 -0.012538 9 6 0 -0.792257 0.779259 1.416598 10 1 0 0.181211 1.183713 1.714923 11 1 0 -1.507311 1.142208 2.167941 12 6 0 -0.792325 -0.778919 1.416789 13 1 0 -1.507680 -1.141610 2.167972 14 1 0 0.181010 -1.183367 1.715565 15 6 0 2.404055 0.000061 0.418699 16 6 0 0.758509 -0.694695 -0.970917 17 6 0 0.758501 0.694526 -0.971073 18 1 0 3.487477 0.000042 0.240395 19 1 0 0.506248 -1.344774 -1.792057 20 1 0 0.506199 1.344450 -1.792325 21 1 0 2.199791 0.000179 1.498214 22 8 0 1.815882 -1.147923 -0.185607 23 8 0 1.815879 1.147919 -0.185865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100594 1.0127515 0.9486917 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.986764910823 1.329852498812 -1.373293787670 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.986764910823 1.329852498812 -1.373293787670 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.986764910823 1.329852498812 -1.373293787670 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.986764910823 1.329852498812 -1.373293787670 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.986522900372 -1.330418035110 -1.373081442641 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -3.986522900372 -1.330418035110 -1.373081442641 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -3.986522900372 -1.330418035110 -1.373081442641 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.986522900372 -1.330418035110 -1.373081442641 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.256160856121 -2.578569126911 0.148077019276 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.256160856121 -2.578569126911 0.148077019276 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.256160856121 -2.578569126911 0.148077019276 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.256160856121 -2.578569126911 0.148077019276 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.256607447941 2.578600129206 0.147625806919 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -2.256607447941 2.578600129206 0.147625806919 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -2.256607447941 2.578600129206 0.147625806919 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.256607447941 2.578600129206 0.147625806919 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -5.006730047743 2.351065168267 -2.838334321043 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -5.006730047743 2.351065168267 -2.838334321043 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -5.006251675597 -2.352047968798 -2.837997085196 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -5.006251675597 -2.352047968798 -2.837997085196 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -2.056818694274 -4.619795486500 -0.022808128439 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -2.056818694274 -4.619795486500 -0.022808128439 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -2.057636334888 4.619827825674 -0.023692715322 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -2.057636334888 4.619827825674 -0.023692715322 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -1.497148299060 1.472585197363 2.676982133984 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -1.497148299060 1.472585197363 2.676982133984 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -1.497148299060 1.472585197363 2.676982133984 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -1.497148299060 1.472585197363 2.676982133984 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 0.342438241056 2.236893489742 3.240733904830 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 0.342438241056 2.236893489742 3.240733904830 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -2.848404048030 2.158460031070 4.096815019100 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -2.848404048030 2.158460031070 4.096815019100 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -1.497277019859 -1.471942674458 2.677344063430 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 -1.497277019859 -1.471942674458 2.677344063430 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 -1.497277019859 -1.471942674458 2.677344063430 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -1.497277019859 -1.471942674458 2.677344063430 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.849101753690 -2.157330641096 4.096874255242 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -2.849101753690 -2.157330641096 4.096874255242 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 0.342058871141 -2.236239133434 3.241948263590 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 0.342058871141 -2.236239133434 3.241948263590 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.543004812159 0.000114686192 0.791227042318 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 4.543004812159 0.000114686192 0.791227042318 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 4.543004812159 0.000114686192 0.791227042318 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.543004812159 0.000114686192 0.791227042318 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.433374244600 -1.312782475219 -1.834767829788 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.433374244600 -1.312782475219 -1.834767829788 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.433374244600 -1.312782475219 -1.834767829788 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.433374244600 -1.312782475219 -1.834767829788 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 1.433358955097 1.312464585450 -1.835061796385 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 1.433358955097 1.312464585450 -1.835061796385 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 1.433358955097 1.312464585450 -1.835061796385 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 1.433358955097 1.312464585450 -1.835061796385 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 6.590376316358 0.000079817876 0.454280215191 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 6.590376316358 0.000079817876 0.454280215191 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.956669889828 -2.541255112914 -3.386497799008 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.956669889828 -2.541255112914 -3.386497799008 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.956576594131 2.540642561352 -3.387003980499 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 0.956576594131 2.540642561352 -3.387003980499 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 4.157003279742 0.000338034714 2.831213627835 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 4.157003279742 0.000338034714 2.831213627835 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.431520183158 -2.169261031488 -0.350745511158 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 3.431520183158 -2.169261031488 -0.350745511158 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 3.431520183158 -2.169261031488 -0.350745511158 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.431520183158 -2.169261031488 -0.350745511158 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.431514803826 2.169252619252 -0.351234302960 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 3.431514803826 2.169252619252 -0.351234302960 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 3.431514803826 2.169252619252 -0.351234302960 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.431514803826 2.169252619252 -0.351234302960 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5346660805 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Exo\ts_pm6_to_b3lyp_calc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668995 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.70D-13 9.45D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.42D-16 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 409 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22889 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84211 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95124 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09921 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39833 1.42704 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58530 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98101 2.00054 2.01937 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14083 2.16019 2.23013 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27991 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52225 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76591 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00622 4.10578 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 2 2S 0.00011 0.00002 -0.00007 -0.00010 -0.00006 3 2PX 0.00001 0.00000 -0.00002 -0.00007 -0.00005 4 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 5 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 6 3S -0.00117 -0.00011 0.00019 0.00041 -0.00110 7 3PX -0.00046 -0.00003 0.00024 -0.00002 -0.00054 8 3PY 0.00019 -0.00018 -0.00025 0.00017 0.00035 9 3PZ -0.00028 0.00004 0.00019 -0.00007 -0.00057 10 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 11 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 12 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 13 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 14 4XZ -0.00002 -0.00001 0.00002 0.00000 0.00001 15 4YZ -0.00001 0.00000 0.00000 0.00006 0.00006 16 2 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 17 2S -0.00007 0.00009 -0.00007 -0.00010 0.00006 18 2PX 0.00000 0.00000 -0.00002 -0.00007 0.00005 19 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 20 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 21 3S 0.00083 -0.00083 0.00019 0.00040 0.00110 22 3PX 0.00034 -0.00031 0.00024 -0.00002 0.00054 23 3PY 0.00027 0.00002 0.00025 -0.00018 0.00035 24 3PZ 0.00024 -0.00015 0.00019 -0.00007 0.00056 25 4XX -0.00001 0.00001 -0.00001 -0.00006 0.00003 26 4YY -0.00001 0.00002 -0.00003 -0.00006 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0.00000 171 172 173 174 175 171 4ZZ 0.00079 172 4XY 0.00000 0.00161 173 4XZ 0.00000 0.00000 0.00045 174 4YZ 0.00000 0.00000 0.00000 0.00151 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07557 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04159 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00002 0.00000 0.00000 0.00000 -0.04102 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY -0.00005 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00051 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00047 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.50359 177 2PX 0.00000 0.64791 178 2PY 0.00000 0.00000 0.66562 179 2PZ 0.00000 0.00000 0.00000 0.71650 180 3S 0.45246 0.00000 0.00000 0.00000 0.75617 181 3PX 0.00000 0.20361 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21182 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.23211 0.00000 184 4XX -0.00156 0.00000 0.00000 0.00000 -0.00294 185 4YY -0.00456 0.00000 0.00000 0.00000 -0.01283 186 4ZZ -0.00299 0.00000 0.00000 0.00000 -0.00451 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.26577 182 3PY 0.00000 0.26980 183 3PZ 0.00000 0.00000 0.30849 184 4XX 0.00000 0.00000 0.00000 0.00104 185 4YY 0.00000 0.00000 0.00000 -0.00011 0.00294 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00008 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00079 187 4XY 0.00000 0.00161 188 4XZ 0.00000 0.00000 0.00045 189 4YZ 0.00000 0.00000 0.00000 0.00151 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70501 3 2PX 0.64895 4 2PY 0.74796 5 2PZ 0.68314 6 3S 0.50002 7 3PX 0.32197 8 3PY 0.20202 9 3PZ 0.30110 10 4XX -0.01176 11 4YY 0.00154 12 4ZZ -0.00528 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99191 17 2S 0.70501 18 2PX 0.64895 19 2PY 0.74795 20 2PZ 0.68316 21 3S 0.50002 22 3PX 0.32195 23 3PY 0.20204 24 3PZ 0.30110 25 4XX -0.01176 26 4YY 0.00155 27 4ZZ -0.00528 28 4XY 0.00869 29 4XZ 0.00540 30 4YZ 0.00997 31 3 C 1S 1.99262 32 2S 0.70383 33 2PX 0.61237 34 2PY 0.72535 35 2PZ 0.68244 36 3S 0.59620 37 3PX 0.32767 38 3PY 0.24311 39 3PZ 0.25795 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99262 47 2S 0.70383 48 2PX 0.61235 49 2PY 0.72536 50 2PZ 0.68244 51 3S 0.59618 52 3PX 0.32768 53 3PY 0.24310 54 3PZ 0.25796 55 4XX -0.01515 56 4YY 0.01157 57 4ZZ -0.00535 58 4XY 0.00395 59 4XZ 0.00662 60 4YZ 0.00631 61 5 H 1S 0.53307 62 2S 0.35110 63 6 H 1S 0.53307 64 2S 0.35110 65 7 H 1S 0.53359 66 2S 0.34361 67 8 H 1S 0.53359 68 2S 0.34361 69 9 C 1S 1.99220 70 2S 0.68132 71 2PX 0.72499 72 2PY 0.68460 73 2PZ 0.69614 74 3S 0.58935 75 3PX 0.33284 76 3PY 0.27010 77 3PZ 0.28727 78 4XX 0.00505 79 4YY -0.00217 80 4ZZ -0.00062 81 4XY 0.00716 82 4XZ 0.00968 83 4YZ 0.00762 84 10 H 1S 0.53199 85 2S 0.32146 86 11 H 1S 0.52953 87 2S 0.32410 88 12 C 1S 1.99220 89 2S 0.68132 90 2PX 0.72499 91 2PY 0.68460 92 2PZ 0.69614 93 3S 0.58934 94 3PX 0.33283 95 3PY 0.27009 96 3PZ 0.28728 97 4XX 0.00505 98 4YY -0.00217 99 4ZZ -0.00062 100 4XY 0.00716 101 4XZ 0.00969 102 4YZ 0.00762 103 13 H 1S 0.52953 104 2S 0.32409 105 14 H 1S 0.53199 106 2S 0.32148 107 15 C 1S 1.99193 108 2S 0.70992 109 2PX 0.73003 110 2PY 0.53059 111 2PZ 0.72491 112 3S 0.45533 113 3PX 0.24766 114 3PY 0.09849 115 3PZ 0.23699 116 4XX 0.01406 117 4YY 0.00335 118 4ZZ 0.01373 119 4XY 0.01768 120 4XZ 0.00681 121 4YZ 0.01937 122 16 C 1S 1.99219 123 2S 0.70394 124 2PX 0.59316 125 2PY 0.75710 126 2PZ 0.65429 127 3S 0.49499 128 3PX 0.25385 129 3PY 0.17400 130 3PZ 0.26763 131 4XX -0.00742 132 4YY 0.00527 133 4ZZ -0.00003 134 4XY 0.01112 135 4XZ 0.01091 136 4YZ 0.01425 137 17 C 1S 1.99219 138 2S 0.70394 139 2PX 0.59317 140 2PY 0.75708 141 2PZ 0.65431 142 3S 0.49498 143 3PX 0.25386 144 3PY 0.17399 145 3PZ 0.26763 146 4XX -0.00743 147 4YY 0.00526 148 4ZZ -0.00003 149 4XY 0.01112 150 4XZ 0.01091 151 4YZ 0.01425 152 18 H 1S 0.54013 153 2S 0.30933 154 19 H 1S 0.52971 155 2S 0.30213 156 20 H 1S 0.52970 157 2S 0.30213 158 21 H 1S 0.54161 159 2S 0.31784 160 22 O 1S 1.99234 161 2S 0.89932 162 2PX 0.93698 163 2PY 0.96356 164 2PZ 1.01236 165 3S 1.00625 166 3PX 0.52122 167 3PY 0.55959 168 3PZ 0.56879 169 4XX 0.00128 170 4YY -0.00122 171 4ZZ -0.00484 172 4XY 0.00765 173 4XZ 0.00371 174 4YZ 0.00696 175 23 O 1S 1.99234 176 2S 0.89932 177 2PX 0.93697 178 2PY 0.96358 179 2PZ 1.01234 180 3S 1.00625 181 3PX 0.52123 182 3PY 0.55961 183 3PZ 0.56877 184 4XX 0.00128 185 4YY -0.00122 186 4ZZ -0.00484 187 4XY 0.00765 188 4XZ 0.00371 189 4YZ 0.00696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906198 0.509929 -0.043944 0.553433 0.367130 -0.051750 2 C 0.509929 4.906265 0.553400 -0.043943 -0.051752 0.367131 3 C -0.043944 0.553400 4.999289 -0.022711 0.006077 -0.052128 4 C 0.553433 -0.043943 -0.022711 4.999249 -0.052126 0.006077 5 H 0.367130 -0.051752 0.006077 -0.052126 0.624219 -0.007408 6 H -0.051750 0.367131 -0.052128 0.006077 -0.007408 0.624218 7 H 0.007379 -0.042416 0.361915 0.000137 -0.000145 -0.007994 8 H -0.042415 0.007379 0.000137 0.361913 -0.007995 -0.000145 9 C -0.023519 -0.031232 -0.033020 0.374478 0.005698 -0.000156 10 H 0.003492 0.001074 0.001387 -0.033822 -0.000199 0.000017 11 H -0.005860 0.001687 0.002385 -0.039430 -0.000050 -0.000001 12 C -0.031229 -0.023518 0.374473 -0.033027 -0.000156 0.005698 13 H 0.001689 -0.005866 -0.039438 0.002383 -0.000001 -0.000050 14 H 0.001073 0.003494 -0.033811 0.001390 0.000017 -0.000199 15 C -0.000126 -0.000126 0.000260 0.000260 0.000000 0.000000 16 C -0.022830 -0.016903 0.109668 -0.006325 -0.000074 0.000631 17 C -0.016885 -0.022839 -0.006325 0.109651 0.000631 -0.000074 18 H 0.000006 0.000006 -0.000074 -0.000074 0.000000 0.000000 19 H 0.002106 -0.004215 -0.018631 0.001041 0.000020 0.000298 20 H -0.004214 0.002107 0.001041 -0.018622 0.000298 0.000020 21 H -0.000062 -0.000062 0.000715 0.000715 0.000000 0.000000 22 O 0.000474 0.000580 -0.010800 -0.000388 0.000001 -0.000014 23 O 0.000580 0.000474 -0.000389 -0.010794 -0.000014 0.000001 7 8 9 10 11 12 1 C 0.007379 -0.042415 -0.023519 0.003492 -0.005860 -0.031229 2 C -0.042416 0.007379 -0.031232 0.001074 0.001687 -0.023518 3 C 0.361915 0.000137 -0.033020 0.001387 0.002385 0.374473 4 C 0.000137 0.361913 0.374478 -0.033822 -0.039430 -0.033027 5 H -0.000145 -0.007995 0.005698 -0.000199 -0.000050 -0.000156 6 H -0.007994 -0.000145 -0.000156 0.000017 -0.000001 0.005698 7 H 0.613631 -0.000004 0.005215 -0.000156 -0.000112 -0.051199 8 H -0.000004 0.613633 -0.051200 -0.000665 -0.000657 0.005215 9 C 0.005215 -0.051200 5.060600 0.352741 0.375818 0.333679 10 H -0.000156 -0.000665 0.352741 0.605954 -0.042571 -0.027675 11 H -0.000112 -0.000657 0.375818 -0.042571 0.602097 -0.034061 12 C -0.051199 0.005215 0.333679 -0.027675 -0.034061 5.060580 13 H -0.000655 -0.000112 -0.034060 0.004406 -0.012447 0.375820 14 H -0.000667 -0.000156 -0.027677 -0.012412 0.004404 0.352751 15 C -0.000038 -0.000038 -0.000449 -0.000292 -0.000014 -0.000448 16 C -0.008905 0.001099 -0.014419 0.000553 0.000341 -0.004126 17 C 0.001100 -0.008900 -0.004115 -0.010514 0.002064 -0.014423 18 H 0.000000 0.000000 0.000065 0.000259 -0.000002 0.000066 19 H -0.000381 -0.000034 0.000286 -0.000050 0.000003 0.000462 20 H -0.000034 -0.000379 0.000460 0.000523 -0.000059 0.000286 21 H 0.000009 0.000009 0.000523 -0.001805 0.000088 0.000521 22 O 0.000524 -0.000011 0.000320 0.000124 -0.000028 -0.004492 23 O -0.000011 0.000523 -0.004502 0.013086 0.000029 0.000321 13 14 15 16 17 18 1 C 0.001689 0.001073 -0.000126 -0.022830 -0.016885 0.000006 2 C -0.005866 0.003494 -0.000126 -0.016903 -0.022839 0.000006 3 C -0.039438 -0.033811 0.000260 0.109668 -0.006325 -0.000074 4 C 0.002383 0.001390 0.000260 -0.006325 0.109651 -0.000074 5 H -0.000001 0.000017 0.000000 -0.000074 0.000631 0.000000 6 H -0.000050 -0.000199 0.000000 0.000631 -0.000074 0.000000 7 H -0.000655 -0.000667 -0.000038 -0.008905 0.001100 0.000000 8 H -0.000112 -0.000156 -0.000038 0.001099 -0.008900 0.000000 9 C -0.034060 -0.027677 -0.000449 -0.014419 -0.004115 0.000065 10 H 0.004406 -0.012412 -0.000292 0.000553 -0.010514 0.000259 11 H -0.012447 0.004404 -0.000014 0.000341 0.002064 -0.000002 12 C 0.375820 0.352751 -0.000448 -0.004126 -0.014423 0.000066 13 H 0.602093 -0.042566 -0.000014 0.002065 0.000341 -0.000002 14 H -0.042566 0.605942 -0.000291 -0.010500 0.000554 0.000259 15 C -0.000014 -0.000291 4.669072 -0.058176 -0.058174 0.366228 16 C 0.002065 -0.010500 -0.058176 4.923714 0.490220 0.003982 17 C 0.000341 0.000554 -0.058174 0.490220 4.923717 0.003983 18 H -0.000002 0.000259 0.366228 0.003982 0.003983 0.618287 19 H -0.000059 0.000522 0.005649 0.381034 -0.042178 0.000081 20 H 0.000003 -0.000050 0.005649 -0.042178 0.381031 0.000081 21 H 0.000088 -0.001802 0.360618 0.004888 0.004888 -0.072751 22 O 0.000029 0.013072 0.255655 0.230647 -0.039176 -0.035469 23 O -0.000028 0.000123 0.255652 -0.039178 0.230650 -0.035468 19 20 21 22 23 1 C 0.002106 -0.004214 -0.000062 0.000474 0.000580 2 C -0.004215 0.002107 -0.000062 0.000580 0.000474 3 C -0.018631 0.001041 0.000715 -0.010800 -0.000389 4 C 0.001041 -0.018622 0.000715 -0.000388 -0.010794 5 H 0.000020 0.000298 0.000000 0.000001 -0.000014 6 H 0.000298 0.000020 0.000000 -0.000014 0.000001 7 H -0.000381 -0.000034 0.000009 0.000524 -0.000011 8 H -0.000034 -0.000379 0.000009 -0.000011 0.000523 9 C 0.000286 0.000460 0.000523 0.000320 -0.004502 10 H -0.000050 0.000523 -0.001805 0.000124 0.013086 11 H 0.000003 -0.000059 0.000088 -0.000028 0.000029 12 C 0.000462 0.000286 0.000521 -0.004492 0.000321 13 H -0.000059 0.000003 0.000088 0.000029 -0.000028 14 H 0.000522 -0.000050 -0.001802 0.013072 0.000123 15 C 0.005649 0.005649 0.360618 0.255655 0.255652 16 C 0.381034 -0.042178 0.004888 0.230647 -0.039178 17 C -0.042178 0.381031 0.004888 -0.039176 0.230650 18 H 0.000081 0.000081 -0.072751 -0.035469 -0.035468 19 H 0.540700 -0.000192 -0.000394 -0.036732 0.002500 20 H -0.000192 0.540690 -0.000394 0.002500 -0.036732 21 H -0.000394 -0.000394 0.665551 -0.050948 -0.050947 22 O -0.036732 0.002500 -0.050948 8.190573 -0.042486 23 O 0.002500 -0.036732 -0.050947 -0.042486 8.190559 Mulliken charges: 1 1 C -0.110655 2 C -0.110653 3 C -0.149478 4 C -0.149466 5 H 0.115828 6 H 0.115827 7 H 0.122808 8 H 0.122802 9 C -0.285534 10 H 0.146545 11 H 0.146374 12 C -0.285516 13 H 0.146382 14 H 0.146531 15 C 0.199143 16 C 0.074773 17 C 0.074774 18 H 0.150538 19 H 0.168165 20 H 0.168163 21 H 0.140552 22 O -0.473954 23 O -0.473951 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005173 2 C 0.005174 3 C -0.026669 4 C -0.026664 9 C 0.007386 12 C 0.007397 15 C 0.490233 16 C 0.242938 17 C 0.242938 22 O -0.473954 23 O -0.473951 APT charges: 1 1 C -0.099143 2 C -0.099232 3 C 0.123538 4 C 0.123490 5 H 0.001912 6 H 0.001912 7 H -0.027086 8 H -0.027094 9 C 0.068938 10 H -0.021292 11 H -0.041896 12 C 0.068950 13 H -0.041898 14 H -0.021304 15 C 0.788417 16 C 0.345730 17 C 0.345744 18 H -0.078334 19 H 0.008168 20 H 0.008172 21 H -0.070689 22 O -0.678473 23 O -0.678530 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097232 2 C -0.097320 3 C 0.096452 4 C 0.096396 9 C 0.005750 12 C 0.005748 15 C 0.639394 16 C 0.353898 17 C 0.353916 22 O -0.678473 23 O -0.678530 Electronic spatial extent (au): = 1462.8664 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2910 Y= -0.0001 Z= -0.2503 Tot= 0.3839 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0620 YY= -66.2574 ZZ= -61.0980 XY= 0.0000 XZ= 2.5925 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5896 YY= -1.7849 ZZ= 3.3745 XY= 0.0000 XZ= 2.5925 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3308 YYY= -0.0014 ZZZ= -4.5902 XYY= -4.5858 XXY= 0.0013 XXZ= 2.3237 XZZ= 4.2928 YZZ= 0.0003 YYZ= -4.6297 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3312 YYYY= -454.0204 ZZZZ= -400.8113 XXXY= 0.0009 XXXZ= 25.2475 YYYX= -0.0022 YYYZ= 0.0012 ZZZX= -1.4229 ZZZY= -0.0020 XXYY= -270.3034 XXZZ= -230.4581 YYZZ= -137.0173 XXYZ= 0.0020 YYXZ= 2.4754 ZZXY= -0.0008 N-N= 6.505346660805D+02 E-N=-2.466037826411D+03 KE= 4.958567259625D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026218 2 O -19.176831 29.026285 3 O -10.292296 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186436 15.890008 7 O -10.186414 15.884506 8 O -10.180370 15.882765 9 O -10.180194 15.889177 10 O -10.169364 15.876087 11 O -10.168862 15.885789 12 O -1.107169 2.296507 13 O -1.013194 2.785727 14 O -0.829084 1.400527 15 O -0.765909 1.721682 16 O -0.733696 1.473755 17 O -0.728678 1.513929 18 O -0.643757 1.895235 19 O -0.614529 1.756531 20 O -0.603989 1.457207 21 O -0.584676 1.408521 22 O -0.532374 1.336076 23 O -0.511541 1.178821 24 O -0.494177 0.996033 25 O -0.470196 1.352490 26 O -0.446711 1.573918 27 O -0.443553 1.143030 28 O -0.441043 1.573759 29 O -0.405580 1.357447 30 O -0.397903 1.212973 31 O -0.389635 1.719106 32 O -0.384147 1.292318 33 O -0.373291 1.575181 34 O -0.355256 2.366506 35 O -0.348819 1.413679 36 O -0.328580 1.796954 37 O -0.319425 1.470151 38 O -0.317080 1.391308 39 O -0.286259 1.368461 40 O -0.198006 1.279522 41 O -0.185597 1.798739 42 V -0.006986 1.479531 43 V 0.010188 1.673712 44 V 0.083786 0.940081 45 V 0.112325 0.984514 46 V 0.119133 1.770410 47 V 0.122466 1.842627 48 V 0.123157 0.999988 49 V 0.135170 1.073435 50 V 0.144243 1.535427 51 V 0.145258 1.041203 52 V 0.163942 1.653366 53 V 0.171442 1.388396 54 V 0.177647 1.367800 55 V 0.192700 1.270978 56 V 0.197771 2.353375 57 V 0.203001 1.219665 58 V 0.228887 1.314362 59 V 0.236117 1.143581 60 V 0.242721 1.412674 61 V 0.249115 1.439826 62 V 0.304389 1.683471 63 V 0.313625 1.479594 64 V 0.326617 1.752317 65 V 0.370133 2.525627 66 V 0.432158 1.929585 67 V 0.473981 1.814292 68 V 0.477971 1.842659 69 V 0.491401 1.616042 70 V 0.508307 2.036390 71 V 0.523167 2.095519 72 V 0.546532 2.522551 73 V 0.547871 1.755755 74 V 0.548668 2.108092 75 V 0.568906 2.371579 76 V 0.579344 2.171922 77 V 0.607435 2.323819 78 V 0.613354 1.950983 79 V 0.618225 1.942441 80 V 0.636306 2.358908 81 V 0.663090 2.521668 82 V 0.678634 2.532045 83 V 0.712830 2.399504 84 V 0.722927 2.418487 85 V 0.740942 2.512549 86 V 0.751900 2.579566 87 V 0.775363 2.174640 88 V 0.795747 2.393704 89 V 0.798773 2.614825 90 V 0.810709 2.532999 91 V 0.828474 2.500812 92 V 0.842109 2.285801 93 V 0.854432 2.766063 94 V 0.864505 2.706409 95 V 0.880607 2.597073 96 V 0.884449 2.489264 97 V 0.885197 2.710967 98 V 0.887089 2.868295 99 V 0.898056 2.577241 100 V 0.913855 2.700552 101 V 0.937166 2.656035 102 V 0.940303 2.589411 103 V 0.951236 2.714941 104 V 1.007937 2.256275 105 V 1.014390 2.336356 106 V 1.022949 2.836208 107 V 1.027250 2.464880 108 V 1.092088 3.076118 109 V 1.099205 2.654200 110 V 1.114140 2.823562 111 V 1.149207 2.616014 112 V 1.151874 2.999899 113 V 1.189464 2.470873 114 V 1.204054 2.548152 115 V 1.251267 2.394756 116 V 1.264389 2.522645 117 V 1.367264 2.620158 118 V 1.370460 2.851781 119 V 1.398335 2.557562 120 V 1.427041 2.655117 121 V 1.432163 2.569742 122 V 1.438602 2.643857 123 V 1.475739 2.604534 124 V 1.492042 2.727378 125 V 1.526425 2.731801 126 V 1.585296 2.729111 127 V 1.639988 2.848133 128 V 1.661094 2.867848 129 V 1.720442 2.847309 130 V 1.723417 2.956478 131 V 1.758450 2.890036 132 V 1.770892 3.084050 133 V 1.794189 3.089685 134 V 1.860007 3.080342 135 V 1.877782 3.223058 136 V 1.885341 3.369060 137 V 1.908422 3.243949 138 V 1.935620 3.247706 139 V 1.958247 3.419451 140 V 1.976521 3.549609 141 V 1.978378 3.699684 142 V 1.981014 3.551358 143 V 2.000535 3.502416 144 V 2.019366 3.666483 145 V 2.041607 3.521291 146 V 2.088899 3.490911 147 V 2.120238 3.689759 148 V 2.140826 3.517954 149 V 2.160190 3.640541 150 V 2.230128 3.505996 151 V 2.254877 3.549650 152 V 2.262028 3.557637 153 V 2.279913 3.600190 154 V 2.291931 3.680223 155 V 2.309613 3.817494 156 V 2.318550 3.601920 157 V 2.371171 3.779160 158 V 2.401507 3.844963 159 V 2.434357 3.875081 160 V 2.448087 3.771393 161 V 2.451441 3.854193 162 V 2.484078 3.927506 163 V 2.522246 3.909227 164 V 2.545380 4.007370 165 V 2.598900 4.362534 166 V 2.627404 4.427861 167 V 2.645181 4.262201 168 V 2.675687 4.223225 169 V 2.692959 4.304451 170 V 2.694419 4.369061 171 V 2.736159 4.291616 172 V 2.765914 4.303023 173 V 2.803898 4.577673 174 V 2.866864 4.485886 175 V 2.879951 4.651923 176 V 2.944564 4.768116 177 V 3.105761 4.916549 178 V 3.131189 4.838727 179 V 4.006221 10.862462 180 V 4.105776 10.794555 181 V 4.127667 10.147715 182 V 4.252022 10.394602 183 V 4.268090 10.250238 184 V 4.362069 10.479367 185 V 4.370179 10.258846 186 V 4.448583 10.340598 187 V 4.489350 10.367748 188 V 4.649656 10.705345 189 V 4.874521 11.552623 Total kinetic energy from orbitals= 4.958567259625D+02 Exact polarizability: 121.186 0.000 96.577 6.401 0.000 86.090 Approx polarizability: 204.011 0.004 180.117 8.211 -0.002 127.240 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -528.8220 -6.6094 -0.0006 -0.0004 0.0005 1.1785 Low frequencies --- 12.4780 98.5349 123.3705 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5931065 5.1133347 9.0022981 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -528.8220 98.5301 123.3670 Red. masses -- 6.9481 4.2689 2.4727 Frc consts -- 1.1448 0.0244 0.0222 IR Inten -- 0.4122 0.0098 10.1088 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 -0.08 -0.09 -0.02 0.02 0.00 0.02 2 6 0.01 0.06 -0.03 0.08 -0.09 0.02 0.02 0.00 0.02 3 6 0.33 0.08 -0.14 0.19 0.06 0.01 0.01 0.00 0.03 4 6 0.33 -0.08 -0.14 -0.19 0.06 -0.01 0.01 0.00 0.03 5 1 -0.16 0.01 0.14 -0.14 -0.17 -0.03 0.03 0.00 0.01 6 1 -0.16 -0.01 0.14 0.14 -0.17 0.03 0.03 0.00 0.01 7 1 0.16 0.06 -0.05 0.31 0.06 0.07 0.01 0.00 0.03 8 1 0.16 -0.06 -0.05 -0.31 0.06 -0.07 0.02 0.00 0.03 9 6 0.00 0.00 0.02 -0.07 0.15 -0.02 -0.03 0.00 0.04 10 1 -0.03 -0.01 0.14 -0.09 0.24 -0.08 -0.04 0.01 0.08 11 1 -0.11 0.02 -0.10 -0.07 0.10 0.02 -0.06 -0.01 0.02 12 6 0.00 0.00 0.02 0.07 0.15 0.02 -0.03 0.00 0.04 13 1 -0.11 -0.02 -0.10 0.07 0.10 -0.02 -0.06 0.01 0.02 14 1 -0.03 0.01 0.14 0.09 0.24 0.08 -0.04 -0.01 0.08 15 6 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.18 0.00 0.15 16 6 -0.28 -0.10 0.20 -0.05 0.06 -0.06 0.00 0.00 -0.02 17 6 -0.28 0.10 0.20 0.05 0.06 0.06 0.00 0.00 -0.02 18 1 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.11 0.00 0.63 19 1 0.23 0.15 -0.19 -0.07 0.18 -0.15 -0.04 0.00 -0.01 20 1 0.23 -0.15 -0.19 0.07 0.18 0.15 -0.04 0.00 -0.01 21 1 -0.04 0.00 -0.01 0.00 -0.30 0.00 -0.67 0.00 0.06 22 8 -0.03 0.02 -0.03 -0.03 -0.08 -0.15 0.09 0.01 -0.13 23 8 -0.03 -0.02 -0.03 0.03 -0.08 0.15 0.09 -0.01 -0.13 4 5 6 A A A Frequencies -- 135.1426 173.0648 200.1001 Red. masses -- 4.5151 4.0357 1.8497 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4419 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 2 6 0.08 0.02 -0.08 -0.05 0.00 0.06 0.02 -0.03 -0.02 3 6 0.21 0.07 -0.16 0.04 0.00 -0.06 0.00 -0.02 0.01 4 6 -0.21 0.07 0.16 0.04 0.00 -0.06 0.00 -0.02 -0.01 5 1 -0.16 0.05 0.15 -0.15 0.00 0.13 -0.06 -0.02 0.06 6 1 0.16 0.05 -0.15 -0.15 0.00 0.13 0.06 -0.02 -0.06 7 1 0.28 0.08 -0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 8 1 -0.28 0.08 0.22 0.04 0.00 -0.07 -0.03 -0.01 -0.02 9 6 0.03 -0.01 0.05 0.21 0.00 -0.11 0.16 0.01 -0.05 10 1 0.10 -0.05 -0.13 0.24 0.02 -0.23 0.31 -0.16 -0.31 11 1 0.20 -0.04 0.23 0.30 -0.01 -0.02 0.42 0.21 0.10 12 6 -0.03 -0.01 -0.05 0.21 0.00 -0.11 -0.16 0.01 0.05 13 1 -0.20 -0.04 -0.23 0.30 0.01 -0.02 -0.42 0.21 -0.10 14 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 -0.31 -0.16 0.31 15 6 0.00 0.02 0.00 -0.19 0.00 0.16 0.00 0.00 0.00 16 6 -0.06 -0.07 0.09 0.02 0.00 -0.09 0.01 0.02 0.00 17 6 0.06 -0.07 -0.09 0.02 0.00 -0.09 -0.01 0.02 0.00 18 1 0.00 -0.06 0.00 -0.17 0.00 0.27 0.00 0.05 0.00 19 1 0.09 -0.09 0.06 0.09 -0.01 -0.10 0.00 0.03 -0.01 20 1 -0.09 -0.09 -0.06 0.09 0.01 -0.10 0.00 0.03 0.01 21 1 0.00 0.21 0.00 -0.30 0.00 0.13 0.00 -0.05 0.00 22 8 -0.08 -0.02 0.18 -0.12 0.00 0.09 0.04 0.01 -0.05 23 8 0.08 -0.02 -0.18 -0.12 0.00 0.09 -0.04 0.01 0.05 7 8 9 A A A Frequencies -- 244.2595 278.3731 369.6635 Red. masses -- 6.9577 4.5427 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3912 0.2550 0.6309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 2 6 0.02 0.12 -0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 3 6 0.06 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 4 6 -0.06 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 5 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.15 -0.02 0.18 6 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.15 0.02 0.18 7 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 8 1 0.00 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 9 6 -0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 10 1 -0.05 0.10 0.06 -0.01 0.00 0.14 -0.19 -0.01 0.28 11 1 -0.05 0.00 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 12 6 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 13 1 0.05 0.00 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 14 1 0.05 0.10 -0.06 -0.01 0.00 0.14 -0.19 0.01 0.28 15 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 16 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.12 0.00 -0.16 17 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.12 0.00 -0.16 18 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 19 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 20 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 21 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 22 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 -0.03 -0.01 0.03 23 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 -0.03 0.01 0.03 10 11 12 A A A Frequencies -- 507.8231 539.4788 592.9146 Red. masses -- 4.7176 4.0280 3.8952 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5666 0.8390 0.0385 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.04 -0.20 0.21 -0.14 0.00 -0.04 -0.06 0.16 2 6 -0.14 0.04 0.20 -0.21 -0.14 0.00 0.04 -0.06 -0.16 3 6 0.11 0.05 -0.02 -0.02 -0.03 -0.14 -0.11 -0.03 -0.01 4 6 -0.11 0.05 0.02 0.02 -0.03 0.14 0.10 -0.04 0.01 5 1 0.31 -0.03 -0.37 0.45 -0.05 -0.11 -0.18 0.04 0.33 6 1 -0.31 -0.03 0.37 -0.45 -0.05 0.11 0.18 0.04 -0.33 7 1 -0.03 0.03 -0.06 0.01 -0.05 0.10 0.05 -0.02 0.02 8 1 0.03 0.03 0.06 -0.01 -0.05 -0.10 -0.05 -0.02 -0.02 9 6 -0.02 -0.11 -0.05 0.03 0.15 0.16 0.01 0.06 0.04 10 1 0.02 -0.10 -0.17 0.08 0.09 0.12 -0.05 0.08 0.25 11 1 0.10 -0.10 0.06 0.09 0.09 0.25 -0.17 0.03 -0.11 12 6 0.02 -0.11 0.05 -0.03 0.15 -0.16 -0.01 0.06 -0.04 13 1 -0.10 -0.10 -0.06 -0.09 0.09 -0.25 0.17 0.03 0.11 14 1 -0.02 -0.10 0.17 -0.08 0.09 -0.12 0.05 0.08 -0.25 15 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 16 6 -0.20 0.00 0.17 0.00 0.00 -0.03 -0.19 0.00 0.18 17 6 0.20 0.00 -0.17 0.00 0.00 0.03 0.19 0.00 -0.18 18 1 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 19 1 -0.13 0.03 0.12 0.10 0.05 -0.11 -0.24 -0.04 0.23 20 1 0.13 0.03 -0.12 -0.10 0.05 0.11 0.24 -0.04 -0.23 21 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 22 8 0.06 0.03 -0.06 -0.01 0.01 0.01 0.05 0.03 -0.06 23 8 -0.06 0.03 0.06 0.01 0.01 -0.01 -0.05 0.03 0.06 13 14 15 A A A Frequencies -- 595.6407 707.3967 745.7542 Red. masses -- 5.4318 1.2350 5.6443 Frc consts -- 1.1354 0.3641 1.8495 IR Inten -- 0.8944 31.5965 1.8726 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.03 -0.17 -0.04 0.02 0.04 -0.03 0.01 0.04 2 6 -0.14 0.03 -0.17 -0.04 -0.02 0.04 -0.03 -0.01 0.04 3 6 -0.02 0.31 0.02 0.01 0.05 -0.01 -0.01 -0.01 0.01 4 6 -0.02 -0.31 0.02 0.01 -0.05 -0.01 -0.01 0.01 0.01 5 1 -0.03 0.21 -0.08 0.31 -0.03 -0.24 0.27 -0.07 -0.22 6 1 -0.03 -0.21 -0.08 0.31 0.03 -0.24 0.27 0.07 -0.22 7 1 -0.04 0.30 0.09 0.39 0.11 -0.24 0.20 0.02 -0.13 8 1 -0.04 -0.30 0.09 0.39 -0.11 -0.24 0.20 -0.02 -0.13 9 6 0.05 -0.05 0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 10 1 0.09 0.04 -0.04 0.00 0.02 -0.02 0.03 -0.04 -0.07 11 1 0.14 0.11 0.20 -0.01 -0.01 -0.02 0.05 0.04 0.05 12 6 0.05 0.05 0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 13 1 0.14 -0.11 0.20 -0.01 0.01 -0.02 0.05 -0.04 0.05 14 1 0.09 -0.04 -0.04 0.00 -0.02 -0.02 0.03 0.04 -0.07 15 6 0.01 0.00 0.01 -0.02 0.00 -0.01 0.13 0.00 0.13 16 6 0.05 -0.02 -0.07 0.01 0.02 0.03 -0.09 0.02 -0.09 17 6 0.05 0.02 -0.07 0.01 -0.02 0.03 -0.09 -0.02 -0.09 18 1 0.01 0.00 0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 19 1 0.20 0.00 -0.14 -0.26 -0.06 0.19 0.14 -0.22 0.04 20 1 0.20 0.00 -0.14 -0.26 0.06 0.19 0.14 0.22 0.04 21 1 0.02 0.00 0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 22 8 0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 23 8 0.01 0.00 0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 16 17 18 A A A Frequencies -- 782.8986 811.9928 834.9248 Red. masses -- 1.2027 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7269 0.0033 19.2685 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 -0.10 0.04 0.02 -0.06 0.01 0.00 2 6 -0.03 0.00 0.03 0.10 0.04 -0.03 0.06 0.01 0.00 3 6 -0.02 -0.05 0.00 0.02 -0.06 -0.01 0.02 -0.02 -0.01 4 6 -0.02 0.05 0.00 -0.02 -0.06 0.01 -0.02 -0.02 0.01 5 1 0.22 -0.09 -0.21 0.15 0.00 -0.17 0.14 -0.04 -0.18 6 1 0.22 0.09 -0.21 -0.15 0.00 0.17 -0.14 -0.04 0.18 7 1 0.06 -0.03 -0.08 -0.47 -0.14 0.25 -0.17 -0.05 0.10 8 1 0.06 0.03 -0.08 0.47 -0.14 -0.25 0.17 -0.05 -0.10 9 6 -0.03 0.03 0.02 -0.03 0.02 0.03 -0.02 0.01 0.06 10 1 0.07 -0.09 -0.16 0.00 0.04 -0.10 0.03 -0.01 -0.05 11 1 0.15 0.12 0.15 0.06 0.03 0.11 0.07 -0.02 0.15 12 6 -0.03 -0.03 0.02 0.03 0.02 -0.03 0.02 0.01 -0.06 13 1 0.15 -0.12 0.15 -0.06 0.03 -0.11 -0.07 -0.02 -0.15 14 1 0.07 0.09 -0.16 0.00 0.04 0.10 -0.03 -0.02 0.05 15 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 -0.03 0.00 16 6 -0.01 -0.02 0.00 -0.08 -0.07 -0.02 0.08 0.06 0.05 17 6 -0.01 0.02 0.00 0.08 -0.07 0.02 -0.08 0.06 -0.05 18 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 -0.08 0.00 19 1 0.36 0.21 -0.32 0.18 0.05 -0.21 -0.36 -0.21 0.42 20 1 0.37 -0.21 -0.32 -0.18 0.05 0.21 0.36 -0.21 -0.42 21 1 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 -0.06 0.00 22 8 0.01 -0.03 0.00 -0.04 0.05 -0.03 0.00 -0.01 -0.01 23 8 0.01 0.03 0.00 0.04 0.05 0.03 0.00 -0.01 0.01 19 20 21 A A A Frequencies -- 840.1804 855.6479 875.8245 Red. masses -- 2.2466 1.4309 3.2614 Frc consts -- 0.9344 0.6172 1.4740 IR Inten -- 0.0201 0.2014 20.3577 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.05 0.01 0.01 -0.04 -0.04 0.02 0.03 2 6 -0.05 -0.01 -0.05 0.02 -0.01 -0.04 0.04 0.02 -0.03 3 6 -0.03 -0.08 -0.05 0.02 -0.05 -0.05 0.00 -0.04 -0.01 4 6 -0.03 0.08 -0.05 0.02 0.05 -0.05 0.00 -0.04 0.01 5 1 -0.03 -0.02 -0.09 -0.26 -0.01 0.14 0.13 0.01 -0.10 6 1 -0.03 0.02 -0.09 -0.26 0.01 0.14 -0.13 0.01 0.10 7 1 -0.01 -0.07 -0.24 0.14 -0.03 -0.18 -0.21 -0.07 0.09 8 1 -0.01 0.07 -0.24 0.14 0.03 -0.18 0.21 -0.07 -0.09 9 6 0.11 0.14 0.10 -0.05 0.06 0.08 -0.02 0.01 -0.01 10 1 -0.08 0.41 0.35 0.13 -0.18 -0.17 -0.01 0.04 -0.05 11 1 -0.21 -0.15 -0.06 0.22 0.31 0.21 0.00 0.03 0.00 12 6 0.11 -0.14 0.10 -0.05 -0.06 0.08 0.02 0.01 0.01 13 1 -0.21 0.15 -0.06 0.22 -0.31 0.21 0.00 0.03 0.00 14 1 -0.08 -0.41 0.35 0.13 0.18 -0.17 0.01 0.04 0.05 15 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 16 6 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.17 0.08 17 6 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.17 -0.08 18 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.16 0.00 19 1 0.04 0.04 -0.03 -0.18 -0.12 0.16 0.35 0.38 -0.20 20 1 0.04 -0.04 -0.03 -0.18 0.12 0.16 -0.35 0.38 0.20 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 22 23 24 A A A Frequencies -- 924.8034 948.6731 961.8719 Red. masses -- 2.2214 3.1665 1.2944 Frc consts -- 1.1194 1.6790 0.7056 IR Inten -- 0.6128 48.4258 1.5856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 -0.02 0.01 0.04 0.03 0.03 -0.04 2 6 0.04 -0.04 0.04 0.02 0.01 -0.04 0.03 -0.03 -0.04 3 6 -0.02 0.12 0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 4 6 0.02 0.12 -0.09 0.00 -0.03 0.02 -0.05 0.01 0.06 5 1 -0.22 -0.24 -0.07 0.22 0.03 -0.11 -0.25 0.10 0.20 6 1 0.22 -0.24 0.07 -0.22 0.03 0.11 -0.24 -0.10 0.19 7 1 -0.05 0.11 0.26 0.06 -0.02 -0.08 0.50 0.07 -0.15 8 1 0.05 0.11 -0.25 -0.05 -0.02 0.08 0.50 -0.07 -0.15 9 6 0.05 -0.04 0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 10 1 0.09 -0.24 0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 11 1 0.05 -0.20 0.21 0.00 0.05 -0.05 -0.02 -0.15 0.02 12 6 -0.05 -0.04 -0.14 0.01 0.01 0.04 0.00 0.04 -0.02 13 1 -0.05 -0.20 -0.21 0.00 0.05 0.05 -0.02 0.15 0.02 14 1 -0.09 -0.24 -0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 15 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 16 6 -0.03 0.00 -0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 17 6 0.03 0.00 0.01 0.04 0.01 0.03 0.00 -0.03 0.03 18 1 0.00 0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 19 1 0.01 0.10 -0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 20 1 -0.01 0.10 0.11 0.39 0.20 0.06 0.12 -0.20 -0.15 21 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 22 8 0.01 -0.04 0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 23 8 -0.01 -0.04 -0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 25 26 27 A A A Frequencies -- 962.4940 1007.0742 1012.0950 Red. masses -- 1.7863 5.4125 1.7601 Frc consts -- 0.9750 3.2342 1.0622 IR Inten -- 12.9679 19.6766 7.3884 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.12 0.00 0.01 -0.03 0.08 -0.06 0.05 2 6 0.03 -0.04 -0.12 0.00 -0.01 -0.03 -0.08 -0.06 -0.05 3 6 -0.01 0.10 0.02 -0.02 -0.03 0.04 0.05 0.09 -0.04 4 6 0.01 0.10 -0.02 -0.02 0.03 0.04 -0.05 0.09 0.04 5 1 0.51 -0.13 -0.33 -0.09 0.01 0.04 -0.15 0.02 0.27 6 1 -0.51 -0.13 0.33 -0.09 -0.01 0.04 0.15 0.02 -0.27 7 1 0.13 0.11 0.01 0.23 0.00 -0.02 -0.49 0.00 0.33 8 1 -0.13 0.11 -0.01 0.23 0.00 -0.02 0.49 0.00 -0.34 9 6 0.02 -0.04 -0.06 0.01 -0.02 -0.01 -0.02 -0.03 -0.08 10 1 -0.02 -0.06 0.09 -0.02 0.04 0.00 -0.04 -0.01 -0.05 11 1 -0.06 -0.08 -0.12 -0.04 -0.12 0.00 -0.01 -0.05 -0.06 12 6 -0.02 -0.04 0.06 0.01 0.02 -0.01 0.02 -0.03 0.08 13 1 0.06 -0.07 0.12 -0.04 0.12 0.00 0.01 -0.05 0.06 14 1 0.02 -0.06 -0.09 -0.02 -0.04 0.00 0.04 -0.01 0.05 15 6 0.00 -0.03 0.00 0.27 0.00 0.27 0.00 0.02 0.00 16 6 0.01 -0.01 -0.01 -0.21 -0.06 -0.18 0.02 0.02 -0.01 17 6 -0.01 -0.01 0.01 -0.21 0.06 -0.18 -0.02 0.02 0.01 18 1 0.00 -0.06 0.00 0.27 0.00 0.26 0.00 0.02 0.00 19 1 0.07 -0.04 -0.01 -0.15 -0.24 -0.08 -0.08 -0.01 0.05 20 1 -0.07 -0.04 0.01 -0.15 0.24 -0.08 0.08 -0.01 -0.05 21 1 0.00 -0.03 0.00 0.26 0.00 0.27 0.00 0.00 0.00 22 8 0.00 0.02 0.00 0.05 -0.17 0.02 -0.01 -0.01 0.00 23 8 0.00 0.02 0.00 0.05 0.16 0.02 0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1022.2367 1053.6332 1071.1422 Red. masses -- 2.7683 1.9941 2.0401 Frc consts -- 1.7044 1.3043 1.3791 IR Inten -- 5.1906 5.9460 96.9483 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.11 0.07 -0.03 0.02 -0.06 -0.01 0.03 0.00 2 6 0.11 0.11 0.07 0.03 0.02 0.06 -0.01 -0.03 0.00 3 6 -0.05 0.13 0.02 0.07 -0.04 -0.05 0.03 0.00 -0.04 4 6 -0.05 -0.13 0.02 -0.07 -0.04 0.05 0.03 0.00 -0.04 5 1 -0.03 -0.07 0.21 0.00 0.01 -0.08 0.05 0.08 -0.01 6 1 -0.03 0.07 0.21 0.00 0.01 0.08 0.05 -0.08 -0.01 7 1 -0.15 0.17 -0.33 -0.13 -0.07 0.06 -0.14 -0.03 0.08 8 1 -0.15 -0.17 -0.33 0.13 -0.07 -0.06 -0.14 0.03 0.08 9 6 -0.03 0.15 -0.06 0.17 0.01 -0.01 0.01 -0.01 0.02 10 1 -0.05 0.32 -0.23 -0.02 0.13 0.44 0.03 -0.10 0.06 11 1 -0.03 0.17 -0.06 -0.25 -0.05 -0.38 0.00 0.12 -0.05 12 6 -0.03 -0.15 -0.06 -0.17 0.01 0.01 0.01 0.01 0.02 13 1 -0.03 -0.17 -0.06 0.25 -0.05 0.38 0.00 -0.12 -0.05 14 1 -0.05 -0.32 -0.23 0.02 0.13 -0.44 0.03 0.10 0.06 15 6 0.03 0.00 0.03 0.00 0.02 0.00 0.12 0.00 0.13 16 6 -0.01 0.02 0.00 0.03 0.01 0.03 0.04 0.11 0.03 17 6 -0.01 -0.02 0.00 -0.03 0.01 -0.03 0.04 -0.11 0.03 18 1 0.03 0.00 0.03 0.00 -0.02 0.00 0.12 0.00 0.11 19 1 0.01 0.13 -0.09 0.06 0.00 0.03 -0.29 0.50 -0.16 20 1 0.01 -0.13 -0.09 -0.06 0.00 -0.03 -0.29 -0.50 -0.16 21 1 0.01 0.00 0.02 0.00 -0.05 0.00 0.09 0.00 0.11 22 8 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 -0.08 0.00 -0.06 23 8 -0.01 0.00 -0.01 0.02 -0.01 0.01 -0.08 0.00 -0.06 31 32 33 A A A Frequencies -- 1095.3053 1111.4547 1158.1955 Red. masses -- 3.1549 1.7231 1.4831 Frc consts -- 2.2300 1.2541 1.1721 IR Inten -- 0.6396 0.6254 6.9890 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 -0.04 0.10 -0.03 0.00 0.00 0.00 2 6 -0.02 -0.01 -0.01 -0.04 -0.10 -0.03 0.00 0.00 0.00 3 6 -0.02 0.01 0.02 0.04 0.00 0.06 0.00 0.00 0.00 4 6 0.02 0.01 -0.02 0.04 0.00 0.06 0.00 0.00 0.00 5 1 -0.01 -0.01 0.02 0.13 0.47 0.10 -0.01 -0.02 -0.01 6 1 0.01 -0.01 -0.02 0.13 -0.47 0.10 -0.01 0.02 -0.01 7 1 0.04 0.03 -0.01 0.10 -0.03 0.31 0.02 0.00 0.02 8 1 -0.04 0.03 0.01 0.10 0.03 0.31 0.02 0.00 0.02 9 6 -0.04 0.00 0.01 -0.02 0.11 -0.05 0.00 0.00 0.00 10 1 0.01 -0.05 -0.09 -0.01 0.16 -0.12 -0.01 0.03 -0.02 11 1 0.05 0.01 0.08 -0.03 0.24 -0.11 0.01 -0.03 0.02 12 6 0.04 0.00 -0.01 -0.02 -0.11 -0.05 0.00 0.00 0.00 13 1 -0.05 0.01 -0.08 -0.03 -0.24 -0.11 0.01 0.03 0.02 14 1 -0.01 -0.05 0.09 -0.01 -0.16 -0.12 -0.01 -0.03 -0.02 15 6 0.00 0.12 0.00 -0.01 0.00 -0.01 -0.12 0.00 0.14 16 6 0.13 0.00 0.21 -0.01 -0.01 0.00 0.02 -0.01 0.01 17 6 -0.13 0.00 -0.21 -0.01 0.01 0.00 0.02 0.01 0.01 18 1 0.00 -0.16 0.00 -0.01 0.00 -0.01 -0.27 0.00 -0.65 19 1 0.58 0.12 -0.04 0.03 -0.03 0.00 0.02 -0.01 0.01 20 1 -0.58 0.12 0.04 0.03 0.03 0.00 0.02 0.01 0.01 21 1 0.00 -0.19 0.00 -0.01 0.00 -0.01 0.61 0.00 0.29 22 8 -0.10 -0.04 -0.10 0.01 0.00 0.00 0.02 -0.01 -0.05 23 8 0.10 -0.04 0.10 0.01 0.00 0.00 0.02 0.01 -0.05 34 35 36 A A A Frequencies -- 1184.5425 1184.7827 1206.1930 Red. masses -- 1.1409 1.1724 1.8402 Frc consts -- 0.9432 0.9696 1.5775 IR Inten -- 47.0244 0.0018 208.2132 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 -0.02 -0.03 -0.02 0.00 0.01 0.00 2 6 0.01 -0.02 0.01 0.02 -0.03 0.02 0.00 -0.01 0.00 3 6 -0.02 0.00 -0.01 -0.04 0.04 -0.05 0.01 -0.01 0.00 4 6 -0.02 0.00 -0.01 0.04 0.04 0.05 0.01 0.01 0.00 5 1 0.17 0.38 0.15 -0.16 -0.36 -0.15 0.10 0.23 0.09 6 1 0.17 -0.38 0.15 0.16 -0.36 0.15 0.10 -0.23 0.09 7 1 -0.18 0.02 -0.37 -0.29 0.05 -0.46 -0.10 0.00 -0.18 8 1 -0.18 -0.02 -0.37 0.29 0.05 0.46 -0.10 0.00 -0.18 9 6 0.01 -0.02 0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.01 10 1 0.06 -0.28 0.19 -0.01 0.06 -0.04 -0.02 0.01 -0.02 11 1 -0.02 0.03 -0.05 -0.01 0.10 -0.05 0.07 -0.27 0.20 12 6 0.01 0.02 0.00 0.01 0.01 0.01 -0.02 0.00 -0.01 13 1 -0.02 -0.03 -0.05 0.01 0.10 0.05 0.07 0.27 0.20 14 1 0.06 0.28 0.19 0.01 0.06 0.04 -0.02 -0.01 -0.02 15 6 -0.04 0.00 -0.01 0.00 0.00 0.00 0.09 0.00 0.06 16 6 -0.03 0.01 -0.01 0.00 0.00 0.00 0.06 -0.05 0.05 17 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.06 0.05 0.05 18 1 -0.04 0.00 -0.06 0.00 -0.02 0.00 0.09 0.00 0.09 19 1 0.00 0.03 -0.05 0.00 0.00 -0.01 0.31 -0.31 0.18 20 1 0.00 -0.03 -0.05 0.00 0.00 0.01 0.31 0.31 0.18 21 1 0.05 0.00 0.01 0.00 0.02 0.00 -0.03 0.00 0.03 22 8 0.03 0.00 0.02 0.00 0.00 0.00 -0.10 -0.02 -0.08 23 8 0.03 0.00 0.02 0.00 0.00 0.00 -0.10 0.02 -0.08 37 38 39 A A A Frequencies -- 1208.1302 1236.3043 1298.8965 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9054 1.0631 1.0852 IR Inten -- 0.0166 22.2963 3.1958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 -0.04 0.01 0.02 0.02 0.00 -0.01 4 6 0.00 0.00 0.00 -0.04 -0.01 0.02 -0.02 0.00 0.01 5 1 0.00 -0.01 0.00 -0.05 -0.14 -0.05 0.02 0.02 0.00 6 1 0.00 -0.01 0.00 -0.05 0.14 -0.05 -0.02 0.02 0.00 7 1 -0.01 0.00 -0.01 0.10 0.02 0.03 0.01 -0.01 0.04 8 1 0.01 0.00 0.01 0.10 -0.02 0.03 -0.01 -0.01 -0.04 9 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 0.02 10 1 0.00 -0.01 0.00 0.06 -0.22 0.21 0.07 -0.40 0.14 11 1 0.00 0.01 0.00 -0.10 0.41 -0.33 -0.04 0.51 -0.21 12 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 -0.02 13 1 0.00 0.01 0.00 -0.10 -0.41 -0.33 0.04 0.51 0.21 14 1 0.00 -0.01 0.00 0.06 0.22 0.21 -0.07 -0.40 -0.14 15 6 0.00 -0.03 0.00 0.02 0.00 0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.01 0.01 -0.01 0.03 -0.01 0.01 -0.01 17 6 0.00 0.00 -0.01 0.01 0.01 0.03 0.01 0.01 0.01 18 1 0.00 0.71 0.00 0.02 0.00 0.02 0.00 0.00 0.00 19 1 0.02 -0.03 0.02 0.21 -0.15 0.07 0.03 -0.05 0.02 20 1 -0.02 -0.03 -0.02 0.21 0.15 0.07 -0.03 -0.05 -0.02 21 1 0.00 -0.70 0.00 0.02 0.00 0.02 0.00 0.03 0.00 22 8 -0.02 0.01 0.02 -0.03 -0.01 -0.03 0.00 0.00 0.00 23 8 0.02 0.01 -0.02 -0.03 0.01 -0.03 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2832 1318.7108 1371.3556 Red. masses -- 1.2656 1.9469 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0248 0.8591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 0.02 0.04 0.02 2 6 0.00 0.00 0.00 -0.05 0.05 -0.05 -0.02 0.04 -0.02 3 6 0.00 0.00 0.00 0.05 0.02 0.10 -0.02 0.01 -0.03 4 6 0.00 0.00 0.00 0.05 -0.02 0.10 0.02 0.01 0.03 5 1 0.01 0.01 0.00 -0.09 -0.14 -0.09 -0.11 -0.24 -0.09 6 1 -0.01 0.01 0.00 -0.09 0.14 -0.09 0.11 -0.24 0.09 7 1 0.00 0.00 0.00 -0.02 0.02 0.02 0.17 0.01 0.28 8 1 0.00 0.00 0.00 -0.02 -0.02 0.02 -0.17 0.01 -0.28 9 6 0.00 0.00 0.01 -0.01 0.12 -0.08 0.02 -0.08 0.06 10 1 0.01 -0.04 0.01 0.09 -0.42 0.34 -0.06 0.36 -0.27 11 1 -0.01 0.05 -0.03 0.07 -0.23 0.17 -0.08 0.24 -0.18 12 6 0.00 0.00 -0.01 -0.01 -0.12 -0.08 -0.02 -0.08 -0.06 13 1 0.01 0.05 0.03 0.07 0.23 0.17 0.08 0.24 0.18 14 1 -0.01 -0.04 -0.01 0.09 0.42 0.34 0.06 0.36 0.27 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.06 -0.06 0.05 0.02 -0.03 -0.01 0.00 0.00 0.00 17 6 -0.06 -0.06 -0.05 0.02 0.03 -0.01 0.00 0.00 0.00 18 1 0.00 -0.25 0.00 0.01 0.00 0.03 0.00 0.03 0.00 19 1 -0.38 0.46 -0.23 -0.16 0.08 -0.04 0.00 0.00 0.00 20 1 0.38 0.46 0.23 -0.16 -0.08 -0.04 0.00 0.00 0.00 21 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 0.02 0.00 22 8 0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1403.4383 1453.8207 1464.5493 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1956 1.6844 IR Inten -- 2.7746 81.0459 4.2216 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 0.03 0.06 0.03 0.00 0.00 0.00 2 6 0.01 -0.06 0.00 0.03 -0.06 0.03 0.00 0.00 0.00 3 6 0.04 0.04 0.09 -0.02 0.05 -0.08 0.00 0.00 0.00 4 6 -0.04 0.04 -0.09 -0.02 -0.05 -0.08 0.00 0.00 0.00 5 1 0.20 0.39 0.16 -0.05 -0.07 0.00 0.00 -0.01 -0.01 6 1 -0.20 0.39 -0.16 -0.05 0.07 0.00 0.00 -0.01 0.01 7 1 -0.21 0.05 -0.30 0.04 0.03 0.27 0.01 0.00 0.00 8 1 0.21 0.05 0.30 0.04 -0.03 0.27 -0.01 0.00 0.00 9 6 0.03 -0.05 0.09 -0.01 0.07 0.00 0.00 0.01 0.00 10 1 -0.01 0.24 -0.16 0.07 -0.20 0.11 0.02 -0.05 0.00 11 1 -0.07 0.16 -0.11 0.02 -0.24 0.17 -0.02 -0.02 -0.01 12 6 -0.03 -0.05 -0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 13 1 0.07 0.16 0.11 0.02 0.24 0.17 0.02 -0.02 0.01 14 1 0.01 0.24 0.16 0.07 0.20 0.11 -0.02 -0.05 0.00 15 6 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.00 -0.12 0.00 16 6 0.00 0.00 0.00 -0.07 0.21 -0.01 0.04 -0.03 0.03 17 6 0.00 0.00 0.00 -0.07 -0.21 -0.01 -0.04 -0.03 -0.03 18 1 0.00 0.04 0.00 -0.02 0.00 0.01 0.00 0.64 0.00 19 1 0.01 0.00 -0.01 0.39 -0.15 0.17 -0.10 0.14 -0.05 20 1 -0.01 0.00 0.01 0.39 0.15 0.17 0.10 0.14 0.05 21 1 0.00 0.04 0.00 0.02 0.00 -0.01 0.00 0.70 0.00 22 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 -0.03 23 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 0.03 46 47 48 A A A Frequencies -- 1482.8107 1521.1470 1540.2826 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4761 1.5017 1.8111 IR Inten -- 17.0278 1.3330 6.2110 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 -0.03 0.02 0.01 0.02 -0.02 -0.06 -0.02 2 6 -0.02 -0.11 -0.03 -0.02 0.01 -0.02 -0.02 0.06 -0.02 3 6 0.09 0.00 0.12 0.01 -0.01 0.01 0.02 -0.02 0.02 4 6 0.09 0.00 0.12 -0.01 -0.01 -0.01 0.02 0.02 0.02 5 1 -0.20 -0.23 -0.18 -0.02 -0.06 -0.01 0.03 0.05 0.02 6 1 -0.20 0.23 -0.18 0.02 -0.06 0.01 0.03 -0.05 0.02 7 1 -0.30 0.00 -0.41 -0.02 -0.01 -0.02 0.00 -0.02 -0.03 8 1 -0.30 0.00 -0.41 0.02 -0.01 0.02 0.00 0.02 -0.03 9 6 -0.01 -0.03 -0.01 0.01 0.04 0.04 -0.01 -0.04 -0.05 10 1 -0.01 0.09 -0.17 0.23 -0.26 -0.37 -0.23 0.26 0.34 11 1 -0.06 0.05 -0.10 -0.36 -0.25 -0.21 0.35 0.26 0.18 12 6 -0.01 0.03 -0.01 -0.01 0.04 -0.04 -0.01 0.04 -0.05 13 1 -0.06 -0.05 -0.10 0.36 -0.25 0.21 0.35 -0.26 0.18 14 1 -0.01 -0.09 -0.17 -0.23 -0.26 0.37 -0.23 -0.26 0.34 15 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 16 6 -0.01 0.07 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 17 6 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 18 1 0.00 0.00 0.01 0.00 -0.03 0.00 -0.01 0.00 -0.08 19 1 0.11 -0.04 0.06 0.01 -0.01 0.00 0.06 -0.03 0.05 20 1 0.11 0.04 0.06 -0.01 -0.01 0.00 0.06 0.03 0.05 21 1 0.01 0.00 0.00 0.00 -0.02 0.00 -0.09 0.00 -0.02 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 49 50 51 A A A Frequencies -- 1559.5844 1583.0465 1601.7097 Red. masses -- 2.9907 1.0960 3.6474 Frc consts -- 4.2859 1.6183 5.5132 IR Inten -- 8.0773 7.1230 1.9659 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.22 0.05 0.00 0.00 0.00 0.16 0.12 0.16 2 6 0.07 -0.22 0.05 0.00 0.00 0.00 -0.16 0.12 -0.16 3 6 -0.05 0.08 -0.06 0.00 0.00 0.00 0.14 -0.08 0.17 4 6 -0.05 -0.08 -0.06 0.00 0.00 0.00 -0.14 -0.08 -0.17 5 1 -0.15 -0.21 -0.10 0.00 0.00 0.00 -0.09 -0.45 -0.04 6 1 -0.15 0.21 -0.10 0.00 0.00 0.00 0.09 -0.45 0.04 7 1 -0.06 0.09 -0.02 0.00 0.00 0.00 -0.14 -0.10 -0.25 8 1 -0.06 -0.09 -0.02 0.00 0.00 0.00 0.14 -0.10 0.25 9 6 -0.01 0.01 -0.03 0.00 -0.01 0.00 0.02 0.00 0.03 10 1 -0.14 0.07 0.37 -0.03 0.04 0.03 -0.04 0.01 0.23 11 1 0.28 0.09 0.22 0.04 0.03 0.03 0.11 0.07 0.09 12 6 -0.01 -0.01 -0.03 0.00 0.01 0.00 -0.02 0.00 -0.03 13 1 0.28 -0.08 0.22 0.04 -0.03 0.03 -0.11 0.06 -0.09 14 1 -0.14 -0.07 0.37 -0.03 -0.04 0.03 0.04 0.01 -0.23 15 6 0.01 0.00 0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 16 6 0.00 -0.13 0.01 0.01 0.00 0.00 0.01 0.00 0.00 17 6 0.00 0.13 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 18 1 0.00 0.00 -0.04 0.09 0.00 0.68 0.00 0.00 0.00 19 1 -0.09 0.06 -0.14 0.00 0.00 0.01 -0.02 0.00 0.01 20 1 -0.09 -0.06 -0.14 0.00 0.00 0.01 0.02 0.00 -0.01 21 1 -0.03 0.00 0.00 0.70 0.00 0.12 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4180 3020.9022 3036.3410 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6743 5.8096 IR Inten -- 20.5767 106.6172 72.4740 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 9 6 0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 0.04 10 1 0.12 0.04 0.02 -0.04 -0.01 -0.01 -0.19 -0.07 -0.04 11 1 -0.46 0.22 0.47 0.02 -0.01 -0.01 0.45 -0.21 -0.45 12 6 -0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 13 1 0.46 0.22 -0.47 0.02 0.01 -0.01 0.45 0.21 -0.45 14 1 -0.12 0.04 -0.02 -0.04 0.01 -0.01 -0.19 0.07 -0.04 15 6 0.00 0.00 0.00 -0.03 0.00 -0.06 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 0.52 0.00 -0.11 -0.01 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.19 0.00 0.82 0.01 0.00 -0.05 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 -- 3061.2202 3069.1168 3087.3844 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1576 6.0495 6.1418 IR Inten -- 86.5384 7.6585 35.9178 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 8 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 9 6 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.06 -0.02 0.00 10 1 0.06 0.02 0.02 0.62 0.25 0.18 0.60 0.24 0.18 11 1 0.00 0.00 0.00 0.07 -0.04 -0.08 0.12 -0.07 -0.14 12 6 0.00 0.00 0.00 0.06 -0.02 0.01 -0.06 0.02 0.00 13 1 0.00 0.00 0.00 -0.07 -0.04 0.08 0.12 0.07 -0.14 14 1 0.06 -0.02 0.02 -0.62 0.25 -0.18 0.60 -0.24 0.18 15 6 -0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 -0.01 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 0.84 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 0.01 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 0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 0.09 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 -- 3153.4895 3159.2509 3171.8840 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4743 IR Inten -- 4.9199 5.7973 49.5596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 0.02 -0.02 0.03 2 6 0.02 0.02 0.03 0.01 0.01 0.02 -0.02 -0.02 -0.03 3 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 4 6 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 5 1 0.25 -0.25 0.35 -0.15 0.15 -0.21 -0.25 0.25 -0.36 6 1 -0.25 -0.25 -0.35 -0.15 -0.15 -0.21 0.25 0.25 0.36 7 1 -0.05 0.50 0.04 -0.07 0.63 0.06 -0.05 0.49 0.04 8 1 0.05 0.50 -0.04 -0.07 -0.63 0.06 0.05 0.49 -0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.01 0.01 -0.03 -0.01 -0.01 0.01 0.00 0.01 11 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 14 1 -0.02 0.01 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 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 -- 3185.8080 3290.9056 3307.6442 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9545 7.0986 IR Inten -- 30.7683 0.0858 1.5880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 17 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 1 0.00 0.00 0.00 0.18 0.43 0.53 0.18 0.43 0.53 20 1 0.00 0.00 0.00 -0.18 0.43 -0.53 0.18 -0.43 0.53 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 -- 944.861291782.017831902.34733 X 0.99987 0.00000 0.01599 Y 0.00000 1.00000 0.00003 Z -0.01599 -0.00003 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91006 1.01275 0.94869 1 imaginary frequencies ignored. Zero-point vibrational energy 509189.9 (Joules/Mol) 121.69932 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.76 177.50 194.44 249.00 287.90 (Kelvin) 351.43 400.52 531.86 730.64 776.19 853.07 856.99 1017.78 1072.97 1126.42 1168.28 1201.27 1208.83 1231.08 1260.11 1330.58 1364.93 1383.92 1384.81 1448.95 1456.18 1470.77 1515.94 1541.13 1575.90 1599.13 1666.38 1704.29 1704.64 1735.44 1738.23 1778.76 1868.82 1880.89 1897.33 1973.07 2019.23 2091.72 2107.16 2133.43 2188.59 2216.12 2243.89 2277.65 2304.50 4341.39 4346.40 4368.61 4404.41 4415.77 4442.05 4537.16 4545.45 4563.63 4583.66 4734.87 4758.96 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159506 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329163 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.076 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.558 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.047 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429080D-73 -73.367462 -168.934823 Total V=0 0.689684D+16 15.838650 36.469839 Vib (Bot) 0.908506D-87 -87.041672 -200.420857 Vib (Bot) 1 0.208348D+01 0.318790 0.734040 Vib (Bot) 2 0.165519D+01 0.218848 0.503917 Vib (Bot) 3 0.150654D+01 0.177980 0.409815 Vib (Bot) 4 0.116328D+01 0.065684 0.151244 Vib (Bot) 5 0.996440D+00 -0.001549 -0.003567 Vib (Bot) 6 0.801187D+00 -0.096266 -0.221661 Vib (Bot) 7 0.691254D+00 -0.160363 -0.369248 Vib (Bot) 8 0.492612D+00 -0.307495 -0.708032 Vib (Bot) 9 0.321389D+00 -0.492970 -1.135104 Vib (Bot) 10 0.293826D+00 -0.531909 -1.224767 Vib (Bot) 11 0.253674D+00 -0.595724 -1.371706 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379077 Vib (V=0) 0.146029D+03 2.164439 4.983805 Vib (V=0) 1 0.264264D+01 0.422038 0.971777 Vib (V=0) 2 0.222906D+01 0.348122 0.801582 Vib (V=0) 3 0.208734D+01 0.319594 0.735892 Vib (V=0) 4 0.176618D+01 0.247036 0.568821 Vib (V=0) 5 0.161485D+01 0.208132 0.479243 Vib (V=0) 6 0.144440D+01 0.159689 0.367697 Vib (V=0) 7 0.135313D+01 0.131340 0.302421 Vib (V=0) 8 0.120190D+01 0.079869 0.183906 Vib (V=0) 9 0.109438D+01 0.039169 0.090190 Vib (V=0) 10 0.107994D+01 0.033401 0.076908 Vib (V=0) 11 0.106067D+01 0.025580 0.058900 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640666D+06 5.806631 13.370263 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004017 0.000001773 0.000005157 2 6 -0.000004050 0.000000604 -0.000001511 3 6 0.000004834 -0.000000208 0.000000655 4 6 -0.000002976 -0.000004453 -0.000001730 5 1 0.000000864 -0.000000091 -0.000000806 6 1 0.000000597 0.000000341 -0.000000337 7 1 -0.000001497 -0.000000175 -0.000001356 8 1 0.000001330 -0.000000317 -0.000001755 9 6 0.000000108 0.000001313 -0.000001184 10 1 0.000000441 0.000000970 0.000002655 11 1 -0.000001276 0.000000586 -0.000000192 12 6 -0.000000559 -0.000000006 0.000004100 13 1 0.000001396 -0.000000322 0.000001332 14 1 -0.000000631 -0.000001153 -0.000002283 15 6 0.000002094 0.000001394 -0.000000638 16 6 -0.000008805 -0.000003466 0.000001000 17 6 0.000002405 0.000002172 -0.000001784 18 1 -0.000000399 0.000000624 -0.000000201 19 1 -0.000000489 -0.000000689 -0.000000774 20 1 -0.000001313 -0.000000678 0.000000965 21 1 0.000000153 0.000000539 -0.000002015 22 8 0.000002541 -0.000001366 -0.000001531 23 8 0.000001215 0.000002610 0.000002234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008805 RMS 0.000002143 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004868 RMS 0.000000878 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 --- -0.03190 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01688 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12445 0.12617 0.15481 0.16307 Eigenvalues --- 0.18369 0.18745 0.23372 0.24269 0.26917 Eigenvalues --- 0.27588 0.29672 0.30155 0.30786 0.32287 Eigenvalues --- 0.32448 0.32888 0.34622 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38194 0.38371 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R8 R11 D89 D91 D95 1 -0.56541 -0.56535 0.16959 -0.16958 -0.14496 D98 D87 D85 R23 D12 1 0.14494 0.11839 -0.11836 0.11436 0.11054 Angle between quadratic step and forces= 74.59 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008997 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 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R2 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62029 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62030 0.00000 0.00000 0.00000 0.00000 2.62029 R5 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R6 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R7 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R8 4.37568 0.00000 0.00000 0.00021 0.00021 4.37589 R9 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R11 4.37607 0.00000 0.00000 -0.00017 -0.00017 4.37590 R12 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R13 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R14 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R15 4.44081 0.00000 0.00000 0.00035 0.00035 4.44116 R16 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R17 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R18 4.44126 0.00000 0.00000 -0.00010 -0.00010 4.44116 R19 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R20 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R21 2.69178 0.00000 0.00000 0.00001 0.00001 2.69179 R22 2.69180 0.00000 0.00000 -0.00001 -0.00001 2.69179 R23 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R24 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R25 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R26 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R27 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 A1 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A2 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A3 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A4 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A5 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A6 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A7 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A8 2.09873 0.00000 0.00000 0.00004 0.00004 2.09878 A9 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A10 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A11 1.73921 0.00000 0.00000 0.00003 0.00003 1.73924 A12 1.63585 0.00000 0.00000 -0.00007 -0.00007 1.63579 A13 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A14 2.09881 0.00000 0.00000 -0.00003 -0.00003 2.09878 A15 1.72733 0.00000 0.00000 0.00000 0.00000 1.72733 A16 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A17 1.73932 0.00000 0.00000 -0.00008 -0.00008 1.73924 A18 1.63566 0.00000 0.00000 0.00012 0.00012 1.63578 A19 1.91096 0.00000 0.00000 0.00003 0.00003 1.91100 A20 1.87951 0.00000 0.00000 -0.00004 -0.00004 1.87947 A21 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A22 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A23 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A24 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A25 2.15582 0.00000 0.00000 -0.00014 -0.00014 2.15568 A26 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A27 1.87943 0.00000 0.00000 0.00004 0.00004 1.87947 A28 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91100 A29 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A30 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A31 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A32 2.15558 0.00000 0.00000 0.00010 0.00010 2.15568 A33 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A34 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A35 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A36 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A37 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A38 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A39 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A40 1.54419 0.00000 0.00000 -0.00006 -0.00006 1.54414 A41 1.86551 0.00000 0.00000 0.00006 0.00006 1.86557 A42 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A43 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A44 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A45 1.86428 0.00000 0.00000 0.00002 0.00002 1.86429 A46 1.54415 0.00000 0.00000 -0.00002 -0.00002 1.54413 A47 1.86556 0.00000 0.00000 0.00001 0.00001 1.86557 A48 2.21854 0.00000 0.00000 -0.00001 -0.00001 2.21853 A49 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A50 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A51 1.05555 0.00000 0.00000 -0.00002 -0.00002 1.05553 A52 1.82385 0.00000 0.00000 0.00013 0.00013 1.82398 A53 1.82401 0.00000 0.00000 -0.00002 -0.00002 1.82398 A54 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 A55 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 D1 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D2 -2.90004 0.00000 0.00000 0.00002 0.00002 -2.90002 D3 2.90010 0.00000 0.00000 -0.00008 -0.00008 2.90002 D4 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D5 2.99631 0.00000 0.00000 -0.00001 -0.00001 2.99629 D6 -0.60088 0.00000 0.00000 -0.00005 -0.00005 -0.60092 D7 1.13874 0.00000 0.00000 0.00009 0.00009 1.13883 D8 0.09749 0.00000 0.00000 0.00005 0.00005 0.09753 D9 2.78349 0.00000 0.00000 0.00001 0.00001 2.78350 D10 -1.76008 0.00000 0.00000 0.00015 0.00015 -1.75993 D11 -2.99635 0.00000 0.00000 0.00005 0.00005 -2.99630 D12 0.60098 0.00000 0.00000 -0.00005 -0.00005 0.60093 D13 -1.13888 0.00000 0.00000 0.00005 0.00005 -1.13883 D14 -0.09755 0.00000 0.00000 0.00001 0.00001 -0.09754 D15 -2.78341 0.00000 0.00000 -0.00009 -0.00009 -2.78350 D16 1.75992 0.00000 0.00000 0.00001 0.00001 1.75993 D17 -0.56942 0.00000 0.00000 0.00021 0.00021 -0.56921 D18 1.53574 0.00000 0.00000 0.00023 0.00023 1.53597 D19 -2.75026 0.00000 0.00000 0.00022 0.00022 -2.75004 D20 3.01189 0.00000 0.00000 0.00012 0.00012 3.01200 D21 -1.16614 0.00000 0.00000 0.00014 0.00014 -1.16600 D22 0.83104 0.00000 0.00000 0.00013 0.00013 0.83118 D23 1.22207 0.00000 0.00000 0.00011 0.00011 1.22219 D24 -2.95595 0.00000 0.00000 0.00014 0.00014 -2.95582 D25 -0.95877 0.00000 0.00000 0.00013 0.00013 -0.95864 D26 0.98654 0.00000 0.00000 -0.00002 -0.00002 0.98652 D27 -1.25619 0.00000 0.00000 -0.00002 -0.00002 -1.25621 D28 3.02081 0.00000 0.00000 -0.00001 -0.00001 3.02080 D29 3.11380 0.00000 0.00000 -0.00005 -0.00005 3.11376 D30 0.87107 0.00000 0.00000 -0.00005 -0.00005 0.87103 D31 -1.13510 0.00000 0.00000 -0.00004 -0.00004 -1.13514 D32 -1.13270 0.00000 0.00000 -0.00004 -0.00004 -1.13274 D33 2.90775 0.00000 0.00000 -0.00004 -0.00004 2.90771 D34 0.90158 0.00000 0.00000 -0.00003 -0.00003 0.90154 D35 2.74980 0.00000 0.00000 0.00023 0.00023 2.75003 D36 -1.53621 0.00000 0.00000 0.00023 0.00023 -1.53598 D37 0.56901 0.00000 0.00000 0.00020 0.00020 0.56920 D38 -0.83137 0.00000 0.00000 0.00019 0.00019 -0.83118 D39 1.16581 0.00000 0.00000 0.00019 0.00019 1.16600 D40 -3.01217 0.00000 0.00000 0.00016 0.00016 -3.01200 D41 0.95848 0.00000 0.00000 0.00016 0.00016 0.95864 D42 2.95566 0.00000 0.00000 0.00016 0.00016 2.95581 D43 -1.22232 0.00000 0.00000 0.00013 0.00013 -1.22219 D44 -0.98647 0.00000 0.00000 -0.00005 -0.00005 -0.98652 D45 1.25628 0.00000 0.00000 -0.00006 -0.00006 1.25622 D46 -3.02073 0.00000 0.00000 -0.00007 -0.00007 -3.02080 D47 -3.11373 0.00000 0.00000 -0.00003 -0.00003 -3.11376 D48 -0.87098 0.00000 0.00000 -0.00004 -0.00004 -0.87102 D49 1.13519 0.00000 0.00000 -0.00005 -0.00005 1.13514 D50 1.13279 0.00000 0.00000 -0.00005 -0.00005 1.13274 D51 -2.90765 0.00000 0.00000 -0.00007 -0.00007 -2.90771 D52 -0.90147 0.00000 0.00000 -0.00008 -0.00008 -0.90154 D53 -1.77151 0.00000 0.00000 0.00026 0.00026 -1.77124 D54 2.49194 0.00000 0.00000 0.00029 0.00029 2.49223 D55 0.42002 0.00000 0.00000 0.00030 0.00030 0.42031 D56 0.00026 0.00000 0.00000 -0.00026 -0.00026 0.00000 D57 -2.08888 0.00000 0.00000 -0.00030 -0.00030 -2.08918 D58 2.16030 0.00000 0.00000 -0.00031 -0.00031 2.16000 D59 -2.15968 0.00000 0.00000 -0.00031 -0.00031 -2.15999 D60 2.03437 0.00000 0.00000 -0.00035 -0.00035 2.03402 D61 0.00036 0.00000 0.00000 -0.00035 -0.00035 0.00000 D62 2.08949 0.00000 0.00000 -0.00031 -0.00031 2.08919 D63 0.00035 0.00000 0.00000 -0.00035 -0.00035 0.00000 D64 -2.03365 0.00000 0.00000 -0.00035 -0.00035 -2.03401 D65 -0.45426 0.00000 0.00000 -0.00017 -0.00017 -0.45443 D66 1.26804 0.00000 0.00000 -0.00027 -0.00027 1.26777 D67 1.77111 0.00000 0.00000 0.00013 0.00013 1.77124 D68 -0.42048 0.00000 0.00000 0.00016 0.00016 -0.42032 D69 -2.49239 0.00000 0.00000 0.00015 0.00015 -2.49224 D70 0.45446 0.00000 0.00000 -0.00003 -0.00003 0.45443 D71 -1.26758 0.00000 0.00000 -0.00019 -0.00019 -1.26777 D72 2.59451 0.00000 0.00000 0.00001 0.00001 2.59452 D73 -2.59452 0.00000 0.00000 0.00000 0.00000 -2.59452 D74 -1.57647 0.00000 0.00000 0.00001 0.00001 -1.57646 D75 -0.48232 0.00000 0.00000 0.00000 0.00000 -0.48232 D76 0.48231 0.00000 0.00000 0.00001 0.00001 0.48232 D77 1.57646 0.00000 0.00000 0.00000 0.00000 1.57646 D78 -2.24086 0.00000 0.00000 -0.00006 -0.00006 -2.24092 D79 1.92726 0.00000 0.00000 -0.00006 -0.00006 1.92720 D80 -0.15833 0.00000 0.00000 -0.00005 -0.00005 -0.15839 D81 2.24086 0.00000 0.00000 0.00005 0.00005 2.24092 D82 -1.92726 0.00000 0.00000 0.00005 0.00005 -1.92720 D83 0.15834 0.00000 0.00000 0.00005 0.00005 0.15839 D84 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D85 -1.76582 0.00000 0.00000 0.00004 0.00004 -1.76578 D86 2.00971 0.00000 0.00000 0.00005 0.00005 2.00976 D87 1.76585 0.00000 0.00000 -0.00006 -0.00006 1.76579 D88 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00000 D89 -2.50761 0.00000 0.00000 -0.00003 -0.00003 -2.50764 D90 -2.00972 0.00000 0.00000 -0.00003 -0.00003 -2.00976 D91 2.50766 0.00000 0.00000 -0.00002 -0.00002 2.50765 D92 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D93 -1.91004 0.00000 0.00000 0.00004 0.00004 -1.91001 D94 0.09889 0.00000 0.00000 0.00004 0.00004 0.09893 D95 2.69573 0.00000 0.00000 0.00007 0.00007 2.69579 D96 1.91000 0.00000 0.00000 0.00000 0.00000 1.91001 D97 -0.09890 0.00000 0.00000 -0.00003 -0.00003 -0.09892 D98 -2.69578 0.00000 0.00000 -0.00002 -0.00002 -2.69580 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000485 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-2.407146D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3866 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0891 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5151 -DE/DX = 0.0 ! ! R8 R(3,16) 2.3155 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0891 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,17) 2.3157 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0955 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0989 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5582 -DE/DX = 0.0 ! ! R15 R(10,21) 2.35 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0989 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0955 -DE/DX = 0.0 ! ! R18 R(14,21) 2.3502 -DE/DX = 0.0 ! ! R19 R(15,18) 1.098 -DE/DX = 0.0 ! ! R20 R(15,21) 1.0987 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4244 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4244 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3892 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0773 -DE/DX = 0.0 ! ! R25 R(16,22) 1.3929 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0773 -DE/DX = 0.0 ! ! R27 R(17,23) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4544 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.7792 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.2856 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.4535 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.7791 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.2863 -DE/DX = 0.0 ! ! A7 A(2,3,7) 119.2228 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.2486 -DE/DX = 0.0 ! ! A9 A(2,3,16) 98.9722 -DE/DX = 0.0 ! ! A10 A(7,3,12) 115.5325 -DE/DX = 0.0 ! ! A11 A(7,3,16) 99.6492 -DE/DX = 0.0 ! ! A12 A(12,3,16) 93.7274 -DE/DX = 0.0 ! ! A13 A(1,4,8) 119.2217 -DE/DX = 0.0 ! ! A14 A(1,4,9) 120.2527 -DE/DX = 0.0 ! ! A15 A(1,4,17) 98.9689 -DE/DX = 0.0 ! ! A16 A(8,4,9) 115.5329 -DE/DX = 0.0 ! ! A17 A(8,4,17) 99.6559 -DE/DX = 0.0 ! ! A18 A(9,4,17) 93.7166 -DE/DX = 0.0 ! ! A19 A(4,9,10) 109.49 -DE/DX = 0.0 ! ! A20 A(4,9,11) 107.6877 -DE/DX = 0.0 ! ! A21 A(4,9,12) 112.73 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6689 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.6654 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.2795 -DE/DX = 0.0 ! ! A25 A(9,10,21) 123.5193 -DE/DX = 0.0 ! ! A26 A(3,12,9) 112.7311 -DE/DX = 0.0 ! ! A27 A(3,12,13) 107.6833 -DE/DX = 0.0 ! ! A28 A(3,12,14) 109.4941 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.2789 -DE/DX = 0.0 ! ! A30 A(9,12,14) 111.6644 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.6695 -DE/DX = 0.0 ! ! A32 A(12,14,21) 123.5058 -DE/DX = 0.0 ! ! A33 A(18,15,21) 110.0604 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.7873 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.7872 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.8869 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.8871 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.3904 -DE/DX = 0.0 ! ! A39 A(3,16,17) 106.8175 -DE/DX = 0.0 ! ! A40 A(3,16,19) 88.4757 -DE/DX = 0.0 ! ! A41 A(3,16,22) 106.8861 -DE/DX = 0.0 ! ! A42 A(17,16,19) 127.1112 -DE/DX = 0.0 ! ! A43 A(17,16,22) 108.993 -DE/DX = 0.0 ! ! A44 A(19,16,22) 114.2774 -DE/DX = 0.0 ! ! A45 A(4,17,16) 106.8152 -DE/DX = 0.0 ! ! A46 A(4,17,20) 88.4734 -DE/DX = 0.0 ! ! A47 A(4,17,23) 106.8888 -DE/DX = 0.0 ! ! A48 A(16,17,20) 127.1133 -DE/DX = 0.0 ! ! A49 A(16,17,23) 108.992 -DE/DX = 0.0 ! ! A50 A(20,17,23) 114.2779 -DE/DX = 0.0 ! ! A51 A(10,21,14) 60.4788 -DE/DX = 0.0 ! ! A52 A(10,21,15) 104.4991 -DE/DX = 0.0 ! ! A53 A(14,21,15) 104.508 -DE/DX = 0.0 ! ! A54 A(15,22,16) 106.8821 -DE/DX = 0.0 ! ! A55 A(15,23,17) 106.8825 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0011 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -166.1603 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 166.1634 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.002 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 171.6757 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -34.4278 -DE/DX = 0.0 ! ! D7 D(2,1,4,17) 65.2451 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 5.5856 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 159.4822 -DE/DX = 0.0 ! ! D10 D(5,1,4,17) -100.8449 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -171.6781 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 34.4336 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -65.253 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -5.5892 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) -159.4774 -DE/DX = 0.0 ! ! D16 D(6,2,3,16) 100.836 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -32.6253 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 87.9914 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -157.5784 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) 172.5684 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -66.8149 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 47.6153 -DE/DX = 0.0 ! ! D23 D(16,3,12,9) 70.0197 -DE/DX = 0.0 ! ! D24 D(16,3,12,13) -169.3636 -DE/DX = 0.0 ! ! D25 D(16,3,12,14) -54.9335 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) 56.5245 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) -71.9746 -DE/DX = 0.0 ! ! D28 D(2,3,16,22) 173.0799 -DE/DX = 0.0 ! ! D29 D(7,3,16,17) 178.4079 -DE/DX = 0.0 ! ! D30 D(7,3,16,19) 49.9088 -DE/DX = 0.0 ! ! D31 D(7,3,16,22) -65.0367 -DE/DX = 0.0 ! ! D32 D(12,3,16,17) -64.899 -DE/DX = 0.0 ! ! D33 D(12,3,16,19) 166.6019 -DE/DX = 0.0 ! ! D34 D(12,3,16,22) 51.6565 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 157.5522 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -88.0181 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) 32.6016 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -47.6339 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 66.7958 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) -172.5845 -DE/DX = 0.0 ! ! D41 D(17,4,9,10) 54.9169 -DE/DX = 0.0 ! ! D42 D(17,4,9,11) 169.3466 -DE/DX = 0.0 ! ! D43 D(17,4,9,12) -70.0337 -DE/DX = 0.0 ! ! D44 D(1,4,17,16) -56.5205 -DE/DX = 0.0 ! ! D45 D(1,4,17,20) 71.9794 -DE/DX = 0.0 ! ! D46 D(1,4,17,23) -173.075 -DE/DX = 0.0 ! ! D47 D(8,4,17,16) -178.4036 -DE/DX = 0.0 ! ! D48 D(8,4,17,20) -49.9037 -DE/DX = 0.0 ! ! D49 D(8,4,17,23) 65.0419 -DE/DX = 0.0 ! ! D50 D(9,4,17,16) 64.9042 -DE/DX = 0.0 ! ! D51 D(9,4,17,20) -166.5958 -DE/DX = 0.0 ! ! D52 D(9,4,17,23) -51.6503 -DE/DX = 0.0 ! ! D53 D(4,9,10,21) -101.4999 -DE/DX = 0.0 ! ! D54 D(11,9,10,21) 142.7777 -DE/DX = 0.0 ! ! D55 D(12,9,10,21) 24.0652 -DE/DX = 0.0 ! ! D56 D(4,9,12,3) 0.0151 -DE/DX = 0.0 ! ! D57 D(4,9,12,13) -119.6838 -DE/DX = 0.0 ! ! D58 D(4,9,12,14) 123.7761 -DE/DX = 0.0 ! ! D59 D(10,9,12,3) -123.7405 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 116.5606 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) 0.0205 -DE/DX = 0.0 ! ! D62 D(11,9,12,3) 119.7191 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) 0.0203 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -116.5198 -DE/DX = 0.0 ! ! D65 D(9,10,21,14) -26.0273 -DE/DX = 0.0 ! ! D66 D(9,10,21,15) 72.6533 -DE/DX = 0.0 ! ! D67 D(3,12,14,21) 101.4771 -DE/DX = 0.0 ! ! D68 D(9,12,14,21) -24.0917 -DE/DX = 0.0 ! ! D69 D(13,12,14,21) -142.8033 -DE/DX = 0.0 ! ! D70 D(12,14,21,10) 26.0384 -DE/DX = 0.0 ! ! D71 D(12,14,21,15) -72.6271 -DE/DX = 0.0 ! ! D72 D(18,15,21,10) 148.6547 -DE/DX = 0.0 ! ! D73 D(18,15,21,14) -148.6552 -DE/DX = 0.0 ! ! D74 D(22,15,21,10) -90.325 -DE/DX = 0.0 ! ! D75 D(22,15,21,14) -27.6348 -DE/DX = 0.0 ! ! D76 D(23,15,21,10) 27.6344 -DE/DX = 0.0 ! ! D77 D(23,15,21,14) 90.3246 -DE/DX = 0.0 ! ! D78 D(18,15,22,16) -128.3916 -DE/DX = 0.0 ! ! D79 D(21,15,22,16) 110.424 -DE/DX = 0.0 ! ! D80 D(23,15,22,16) -9.0719 -DE/DX = 0.0 ! ! D81 D(18,15,23,17) 128.392 -DE/DX = 0.0 ! ! D82 D(21,15,23,17) -110.4236 -DE/DX = 0.0 ! ! D83 D(22,15,23,17) 9.0722 -DE/DX = 0.0 ! ! D84 D(3,16,17,4) -0.0012 -DE/DX = 0.0 ! ! D85 D(3,16,17,20) -101.1739 -DE/DX = 0.0 ! ! D86 D(3,16,17,23) 115.1479 -DE/DX = 0.0 ! ! D87 D(19,16,17,4) 101.1755 -DE/DX = 0.0 ! ! D88 D(19,16,17,20) 0.0028 -DE/DX = 0.0 ! ! D89 D(19,16,17,23) -143.6754 -DE/DX = 0.0 ! ! D90 D(22,16,17,4) -115.1487 -DE/DX = 0.0 ! ! D91 D(22,16,17,20) 143.6786 -DE/DX = 0.0 ! ! D92 D(22,16,17,23) 0.0003 -DE/DX = 0.0 ! ! D93 D(3,16,22,15) -109.4373 -DE/DX = 0.0 ! ! D94 D(17,16,22,15) 5.6659 -DE/DX = 0.0 ! ! D95 D(19,16,22,15) 154.4537 -DE/DX = 0.0 ! ! D96 D(4,17,23,15) 109.4351 -DE/DX = 0.0 ! ! D97 D(16,17,23,15) -5.6664 -DE/DX = 0.0 ! ! D98 D(20,17,23,15) -154.457 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RB3LYP|6-31G(d)|C9H12O2|MPG15|20-F eb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||ts_pm6_to_b3lyp_calc||0,1|C,-3.2975790543,0.3783000182,0.04 5603019|C,-3.2976912686,-1.0294543718,0.0449508493|C,-2.3554124013,-1. 6905283894,0.8180973093|C,-2.3551836377,1.0385277698,0.8193402699|H,-3 .8631630604,0.9192089626,-0.7106550677|H,-3.86333541,-1.5695710554,-0. 7118291361|H,-2.2532340024,-2.7706656977,0.723566348|H,-2.2528347803,2 .1187319112,0.7257532638|C,-1.9083160711,0.4524575243,2.143129608|H,-0 .9252376137,0.8565984012,2.4085471101|H,-2.5974621626,0.8151077219,2.9 184445002|C,-1.9086477491,-1.1057193589,2.142481968|H,-2.5982259623,-1 .4687099315,2.9172551457|H,-0.9258267932,-1.5104813728,2.4079180087|C, 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000223|||@ ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE -- STAFFORD BEER Job cpu time: 0 days 0 hours 9 minutes 34.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 11:47:23 2018.