Entering Link 1 = C:\G09W\l1.exe PID= 3000. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 16-Dec-2009 ****************************************** %mem=250MB %chk=C:\Documents and Settings\lo07\My Documents\physical comp lab\boat_ts_opt_1 .chk ---------------------------------------------------- # opt=(qst2,noeigen) freq hf/3-21g geom=connectivity ---------------------------------------------------- 1/5=1,11=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.9562 -0.21911 0.14625 C 1.87017 0.45433 -0.16889 C 0.54383 -0.16944 -0.5275 C -0.54387 0.16954 0.52768 C -1.8702 -0.45422 0.16916 C -2.95614 0.21896 -0.14672 H 0.20981 0.19825 -1.49272 H 0.64942 -1.24636 -0.60315 H -0.2099 -0.19825 1.49287 H -0.64936 1.2465 0.60333 H 1.89029 1.53105 -0.16455 H -1.89037 -1.53095 0.16557 H 3.87298 0.27404 0.40803 H 2.97468 -1.29358 0.15288 H -3.8728 -0.27447 -0.40817 H -2.97474 1.29342 -0.15401 ------------- boat ts opt 1 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.54383 -0.16944 -0.5275 C 1.87017 0.45433 -0.16889 C 2.9562 -0.21911 0.14625 C -2.95614 0.21896 -0.14672 C -1.8702 -0.45422 0.16916 C -0.54387 0.16954 0.52768 H 0.20981 0.19825 -1.49272 H 0.64942 -1.24636 -0.60315 H -0.2099 -0.19825 1.49287 H -0.64936 1.2465 0.60333 H 1.89029 1.53105 -0.16455 H -1.89037 -1.53095 0.16557 H 3.87298 0.27404 0.40803 H 2.97468 -1.29358 0.15288 H -3.8728 -0.27447 -0.40817 H -2.97474 1.29342 -0.15401 Iteration 1 RMS(Cart)= 0.10169741 RMS(Int)= 1.06731228 Iteration 2 RMS(Cart)= 0.08449100 RMS(Int)= 1.00754866 Iteration 3 RMS(Cart)= 0.08205912 RMS(Int)= 0.95722458 Iteration 4 RMS(Cart)= 0.07810332 RMS(Int)= 0.91779355 Iteration 5 RMS(Cart)= 0.07407480 RMS(Int)= 0.88869563 Iteration 6 RMS(Cart)= 0.07278169 RMS(Int)= 0.86755436 Iteration 7 RMS(Cart)= 0.06974735 RMS(Int)= 0.85316918 Iteration 8 RMS(Cart)= 0.06311196 RMS(Int)= 0.84430698 Iteration 9 RMS(Cart)= 0.05167892 RMS(Int)= 0.83981694 Iteration 10 RMS(Cart)= 0.04476181 RMS(Int)= 0.83823949 Iteration 11 RMS(Cart)= 0.03263860 RMS(Int)= 0.83851358 Iteration 12 RMS(Cart)= 0.02777227 RMS(Int)= 0.84017980 Iteration 13 RMS(Cart)= 0.00000000 RMS(Int)= 0.84017980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.321 1.3162 1.5089 estimate D2E/DX2 ! ! R2 R(1,13) 1.5074 1.0734 3.4864 estimate D2E/DX2 ! ! R3 R(1,14) 1.8863 1.0747 2.7633 estimate D2E/DX2 ! ! R4 R(2,3) 1.3163 1.5089 1.3162 estimate D2E/DX2 ! ! R5 R(2,11) 1.077 1.0769 1.0769 estimate D2E/DX2 ! ! R6 R(3,4) 2.2666 1.5529 5.9358 estimate D2E/DX2 ! ! R7 R(3,7) 1.9291 1.0856 3.2254 estimate D2E/DX2 ! ! R8 R(3,8) 1.8996 1.0847 2.634 estimate D2E/DX2 ! ! R9 R(4,5) 1.3163 1.5089 1.3161 estimate D2E/DX2 ! ! R10 R(4,9) 1.9288 1.0855 3.2255 estimate D2E/DX2 ! ! R11 R(4,10) 1.8998 1.0848 2.6343 estimate D2E/DX2 ! ! R12 R(5,6) 1.321 1.3161 1.5089 estimate D2E/DX2 ! ! R13 R(5,12) 1.077 1.0769 1.0769 estimate D2E/DX2 ! ! R14 R(6,15) 1.5077 1.0734 3.4864 estimate D2E/DX2 ! ! R15 R(6,16) 1.8863 1.0746 2.7635 estimate D2E/DX2 ! ! R16 R(1,6) 5.005 5.9358 1.5529 estimate D2E/DX2 ! ! R17 R(1,7) 2.2799 3.2254 1.0856 estimate D2E/DX2 ! ! R18 R(1,8) 1.8077 2.634 1.0847 estimate D2E/DX2 ! ! R19 R(3,13) 3.1025 3.4864 1.0734 estimate D2E/DX2 ! ! R20 R(3,14) 1.9438 2.7633 1.0747 estimate D2E/DX2 ! ! R21 R(4,15) 3.1022 3.4864 1.0734 estimate D2E/DX2 ! ! R22 R(4,16) 1.944 2.7635 1.0746 estimate D2E/DX2 ! ! R23 R(6,9) 2.2803 3.2255 1.0855 estimate D2E/DX2 ! ! R24 R(6,10) 1.8078 2.6343 1.0848 estimate D2E/DX2 ! ! A1 A(2,1,13) 110.9343 121.8746 17.1181 estimate D2E/DX2 ! ! A2 A(2,1,14) 118.0728 121.8191 48.425 estimate D2E/DX2 ! ! A3 A(13,1,14) 130.9586 116.306 31.3131 estimate D2E/DX2 ! ! A4 A(1,2,3) 76.4719 124.7986 124.7986 estimate D2E/DX2 ! ! A5 A(1,2,11) 148.9026 119.6824 115.5111 estimate D2E/DX2 ! ! A6 A(3,2,11) 133.8783 115.5111 119.6824 estimate D2E/DX2 ! ! A7 A(2,3,4) 179.1092 111.3433 29.3701 estimate D2E/DX2 ! ! A8 A(2,3,7) 91.4467 109.9841 27.0655 estimate D2E/DX2 ! ! A9 A(2,3,8) 112.881 109.9633 53.757 estimate D2E/DX2 ! ! A10 A(4,3,7) 89.321 108.3438 28.0227 estimate D2E/DX2 ! ! A11 A(4,3,8) 67.7764 109.4084 30.9558 estimate D2E/DX2 ! ! A12 A(7,3,8) 73.8504 107.7113 32.8795 estimate D2E/DX2 ! ! A13 A(3,4,5) 179.0854 111.3462 29.3748 estimate D2E/DX2 ! ! A14 A(3,4,9) 89.3194 108.3436 28.0333 estimate D2E/DX2 ! ! A15 A(3,4,10) 67.7708 109.4044 30.9661 estimate D2E/DX2 ! ! A16 A(5,4,9) 91.4686 109.9759 27.0456 estimate D2E/DX2 ! ! A17 A(5,4,10) 112.9042 109.9692 53.7484 estimate D2E/DX2 ! ! A18 A(9,4,10) 73.8688 107.7149 32.879 estimate D2E/DX2 ! ! A19 A(4,5,6) 76.4389 124.8091 124.8091 estimate D2E/DX2 ! ! A20 A(4,5,12) 133.8845 115.5043 119.6786 estimate D2E/DX2 ! ! A21 A(6,5,12) 148.9281 119.6786 115.5043 estimate D2E/DX2 ! ! A22 A(5,6,15) 110.9192 121.868 17.1102 estimate D2E/DX2 ! ! A23 A(5,6,16) 118.1051 121.8234 48.418 estimate D2E/DX2 ! ! A24 A(15,6,16) 130.9387 116.3083 31.3139 estimate D2E/DX2 ! ! A25 A(2,1,6) 72.3198 29.3701 111.3433 estimate D2E/DX2 ! ! A26 A(2,1,7) 76.9455 27.0655 109.9841 estimate D2E/DX2 ! ! A27 A(2,1,8) 118.4212 53.757 109.9633 estimate D2E/DX2 ! ! A28 A(6,1,7) 55.2212 28.0227 108.3438 estimate D2E/DX2 ! ! A29 A(6,1,8) 46.1583 30.9558 109.4084 estimate D2E/DX2 ! ! A30 A(7,1,8) 67.3508 32.8795 107.7113 estimate D2E/DX2 ! ! A31 A(2,3,13) 43.5701 17.1181 121.8746 estimate D2E/DX2 ! ! A32 A(2,3,14) 114.6828 48.425 121.8191 estimate D2E/DX2 ! ! A33 A(13,3,14) 71.4065 31.3131 116.306 estimate D2E/DX2 ! ! A34 A(5,4,15) 43.5824 17.1102 121.868 estimate D2E/DX2 ! ! A35 A(5,4,16) 114.7057 48.418 121.8234 estimate D2E/DX2 ! ! A36 A(15,4,16) 71.4144 31.3139 116.3083 estimate D2E/DX2 ! ! A37 A(1,6,5) 72.3357 29.3748 111.3462 estimate D2E/DX2 ! ! A38 A(1,6,9) 55.2407 28.0333 108.3436 estimate D2E/DX2 ! ! A39 A(1,6,10) 46.1802 30.9661 109.4044 estimate D2E/DX2 ! ! A40 A(5,6,9) 76.9381 27.0456 109.9759 estimate D2E/DX2 ! ! A41 A(5,6,10) 118.4569 53.7484 109.9692 estimate D2E/DX2 ! ! A42 A(9,6,10) 67.3544 32.879 107.7149 estimate D2E/DX2 ! ! D1 D(13,1,2,3) -176.6571 -179.0906 0.8078 estimate D2E/DX2 ! ! D2 D(13,1,2,11) -7.7255 -0.1682 -178.1548 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 5.2419 1.09 -0.4815 estimate D2E/DX2 ! ! D4 D(14,1,2,11) 174.1735 -179.9877 -179.4441 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 135.5342 114.6716 -26.8239 estimate D2E/DX2 ! ! D6 D(1,2,3,7) -74.955 -125.2198 34.604 estimate D2E/DX2 ! ! D7 D(1,2,3,8) -1.8932 -6.7625 3.2397 estimate D2E/DX2 ! ! D8 D(11,2,3,4) -36.5589 -64.2911 152.0985 estimate D2E/DX2 ! ! D9 D(11,2,3,7) 112.9518 55.8176 -146.4736 estimate D2E/DX2 ! ! D10 D(11,2,3,8) -173.9864 174.2749 -177.838 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -179.9783 -179.9977 -179.9304 estimate D2E/DX2 ! ! D12 D(2,3,4,9) -30.4853 -58.9332 -121.7227 estimate D2E/DX2 ! ! D13 D(2,3,4,10) 42.3386 58.239 -51.7837 estimate D2E/DX2 ! ! D14 D(7,3,4,5) 30.5025 58.9294 121.8007 estimate D2E/DX2 ! ! D15 D(7,3,4,9) 179.9956 179.9938 -179.9916 estimate D2E/DX2 ! ! D16 D(7,3,4,10) -107.1806 -62.834 -110.0527 estimate D2E/DX2 ! ! D17 D(8,3,4,5) -42.3012 -58.2409 51.8347 estimate D2E/DX2 ! ! D18 D(8,3,4,9) 107.1919 62.8235 110.0425 estimate D2E/DX2 ! ! D19 D(8,3,4,10) -179.9843 179.9958 179.9814 estimate D2E/DX2 ! ! D20 D(3,4,5,6) -135.5219 -114.6303 26.8577 estimate D2E/DX2 ! ! D21 D(3,4,5,12) 36.5663 64.3314 -152.0638 estimate D2E/DX2 ! ! D22 D(9,4,5,6) 74.9937 125.2649 -34.6086 estimate D2E/DX2 ! ! D23 D(9,4,5,12) -112.9181 -55.7734 146.4699 estimate D2E/DX2 ! ! D24 D(10,4,5,6) 1.9046 6.8045 -3.2597 estimate D2E/DX2 ! ! D25 D(10,4,5,12) 173.9928 -174.2337 177.8189 estimate D2E/DX2 ! ! D26 D(4,5,6,15) 176.7202 179.1019 -0.7982 estimate D2E/DX2 ! ! D27 D(4,5,6,16) -5.2511 -1.0996 0.4857 estimate D2E/DX2 ! ! D28 D(12,5,6,15) 7.8027 0.1805 178.1636 estimate D2E/DX2 ! ! D29 D(12,5,6,16) -174.1686 179.979 179.4474 estimate D2E/DX2 ! ! D30 D(6,1,2,3) -0.284 -26.8239 114.6716 estimate D2E/DX2 ! ! D31 D(6,1,2,11) 168.6475 152.0985 -64.2911 estimate D2E/DX2 ! ! D32 D(7,1,2,3) 56.9874 34.604 -125.2198 estimate D2E/DX2 ! ! D33 D(7,1,2,11) -134.0811 -146.4736 55.8176 estimate D2E/DX2 ! ! D34 D(8,1,2,3) 2.0843 3.2397 -6.7625 estimate D2E/DX2 ! ! D35 D(8,1,2,11) 171.0158 -177.838 174.2749 estimate D2E/DX2 ! ! D36 D(2,1,6,5) -179.9695 -179.9304 -179.9977 estimate D2E/DX2 ! ! D37 D(2,1,6,9) -93.8519 -121.7227 -58.9332 estimate D2E/DX2 ! ! D38 D(2,1,6,10) -2.9119 -51.7837 58.239 estimate D2E/DX2 ! ! D39 D(7,1,6,5) 93.8876 121.8007 58.9294 estimate D2E/DX2 ! ! D40 D(7,1,6,9) -179.9948 -179.9916 179.9938 estimate D2E/DX2 ! ! D41 D(7,1,6,10) -89.0549 -110.0527 -62.834 estimate D2E/DX2 ! ! D42 D(8,1,6,5) 2.9187 51.8347 -58.2409 estimate D2E/DX2 ! ! D43 D(8,1,6,9) 89.0363 110.0425 62.8235 estimate D2E/DX2 ! ! D44 D(8,1,6,10) 179.9763 179.9814 179.9958 estimate D2E/DX2 ! ! D45 D(1,2,3,13) 2.2003 0.8078 -179.0906 estimate D2E/DX2 ! ! D46 D(1,2,3,14) -4.9387 -0.4815 1.09 estimate D2E/DX2 ! ! D47 D(11,2,3,13) -169.8928 -178.1548 -0.1682 estimate D2E/DX2 ! ! D48 D(11,2,3,14) -177.0319 -179.4441 -179.9877 estimate D2E/DX2 ! ! D49 D(15,4,5,6) -2.1591 -0.7982 179.1019 estimate D2E/DX2 ! ! D50 D(15,4,5,12) 169.9291 178.1636 0.1805 estimate D2E/DX2 ! ! D51 D(16,4,5,6) 4.9466 0.4857 -1.0996 estimate D2E/DX2 ! ! D52 D(16,4,5,12) 177.0348 179.4474 179.979 estimate D2E/DX2 ! ! D53 D(4,5,6,1) 0.3172 26.8577 -114.6303 estimate D2E/DX2 ! ! D54 D(4,5,6,9) -56.9753 -34.6086 125.2649 estimate D2E/DX2 ! ! D55 D(4,5,6,10) -2.0973 -3.2597 6.8045 estimate D2E/DX2 ! ! D56 D(12,5,6,1) -168.6003 -152.0638 64.3314 estimate D2E/DX2 ! ! D57 D(12,5,6,9) 134.1072 146.4699 -55.7734 estimate D2E/DX2 ! ! D58 D(12,5,6,10) -171.0147 177.8189 -174.2337 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.500993 0.052531 -0.074260 2 6 0 2.071169 1.299586 -0.145910 3 6 0 0.961577 0.595119 -0.073717 4 6 0 -0.961798 -0.594999 0.074136 5 6 0 -2.071205 -1.299836 0.145970 6 6 0 -2.500685 -0.052750 0.073637 7 1 0 1.146006 0.025682 -1.907639 8 1 0 1.277762 -1.277124 -0.016388 9 1 0 -1.146077 -0.025741 1.907814 10 1 0 -1.277861 1.277473 0.016308 11 1 0 2.289642 2.353654 -0.113068 12 1 0 -2.289418 -2.353963 0.113313 13 1 0 4.006814 0.003888 -0.024090 14 1 0 1.219548 -1.331258 -0.105939 15 1 0 -4.006779 -0.004093 0.024141 16 1 0 -1.219685 1.331540 0.105760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320996 0.000000 3 C 1.632239 1.316313 0.000000 4 C 3.525938 3.582842 2.266630 0.000000 5 C 4.773090 4.899127 3.582859 1.316335 0.000000 6 C 5.004971 4.772720 3.525437 1.631627 1.320950 7 H 2.279910 2.362721 1.929131 2.958972 4.040390 8 H 1.807657 2.699204 1.899619 2.342886 3.352977 9 H 4.151610 4.040414 2.958739 1.928831 2.362895 10 H 3.973465 3.353029 2.342817 1.899839 2.699764 11 H 2.311135 1.076972 2.204030 4.393343 5.694916 12 H 5.364180 5.694763 4.393294 2.204101 1.076971 13 H 1.507442 2.332466 3.102497 5.005539 6.218595 14 H 1.886259 2.765537 1.943840 2.309280 3.300530 15 H 6.508762 6.218516 5.005316 3.102189 2.332432 16 H 3.938491 3.300617 2.309205 1.943980 2.766016 6 7 8 9 10 6 C 0.000000 7 H 4.150899 0.000000 8 H 3.972890 2.300325 0.000000 9 H 2.280328 4.451289 3.338189 0.000000 10 H 1.807782 3.338215 3.613618 2.300767 0.000000 11 H 5.364035 3.154020 3.770384 4.642160 3.728536 12 H 2.311231 4.642100 3.728428 3.154058 3.770939 13 H 6.508479 3.425267 3.014760 5.503219 5.436123 14 H 3.937888 2.256727 0.119745 3.369831 3.613512 15 H 1.507693 5.503077 5.435864 3.425246 3.014874 16 H 1.886333 3.369797 3.613487 2.257217 0.119622 11 12 13 14 15 11 H 0.000000 12 H 6.571202 0.000000 13 H 2.911701 6.724646 0.000000 14 H 3.837151 3.661535 3.091628 0.000000 15 H 6.724783 2.911902 8.013742 5.393773 0.000000 16 H 3.661690 3.837619 5.394053 3.617342 3.091678 16 16 H 0.000000 Small interatomic distances encountered: 14 8 16 10 Problem with the distance matrix. Error termination via Lnk1e in C:\G09W\l202.exe at Wed Dec 16 15:52:43 2009. Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1