Entering Link 1 = C:\G09W\l1.exe PID= 4740. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 10-Nov-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\byl109\Comp Lab Module 3\Optfreq cis-but eth_ts_bernyam 1.chk ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------- Optfreq cis-but eth ts guess berny am1 -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.38369 1.41425 0.51229 H -0.27218 2.4982 0.37025 H -0.0894 1.04733 1.5075 C -1.25506 0.69875 -0.28665 H -1.84304 1.22271 -1.05723 C -1.25507 -0.69872 -0.28666 H -1.84306 -1.22266 -1.05725 C -0.38373 -1.41425 0.51229 H -0.27222 -2.49819 0.37022 H -0.08945 -1.04734 1.50751 C 1.45598 -0.69147 -0.25208 H 2.00079 -1.24142 0.52972 H 1.30067 -1.24145 -1.19155 C 1.45597 0.69145 -0.25209 H 1.30072 1.2414 -1.19158 H 2.00078 1.2414 0.52972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0989 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1008 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1192 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.4021 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.3908 calculate D2E/DX2 analytically ! ! R7 R(2,14) 2.5765 calculate D2E/DX2 analytically ! ! R8 R(3,14) 2.3688 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.1018 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.3975 calculate D2E/DX2 analytically ! ! R11 R(4,14) 2.7113 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.1018 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.3819 calculate D2E/DX2 analytically ! ! R14 R(6,11) 2.7113 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.0989 calculate D2E/DX2 analytically ! ! R16 R(8,10) 1.1008 calculate D2E/DX2 analytically ! ! R17 R(8,11) 2.1192 calculate D2E/DX2 analytically ! ! R18 R(8,12) 2.3908 calculate D2E/DX2 analytically ! ! R19 R(8,13) 2.4021 calculate D2E/DX2 analytically ! ! R20 R(9,11) 2.5765 calculate D2E/DX2 analytically ! ! R21 R(10,11) 2.3688 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.1002 calculate D2E/DX2 analytically ! ! R23 R(11,13) 1.0996 calculate D2E/DX2 analytically ! ! R24 R(11,14) 1.3829 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.0996 calculate D2E/DX2 analytically ! ! R26 R(14,16) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.7428 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.9994 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 84.7289 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 88.3411 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 121.2461 calculate D2E/DX2 analytically ! ! A6 A(3,1,15) 115.4575 calculate D2E/DX2 analytically ! ! A7 A(3,1,16) 72.7027 calculate D2E/DX2 analytically ! ! A8 A(4,1,15) 89.7025 calculate D2E/DX2 analytically ! ! A9 A(4,1,16) 126.5616 calculate D2E/DX2 analytically ! ! A10 A(15,1,16) 45.6218 calculate D2E/DX2 analytically ! ! A11 A(1,4,5) 119.6451 calculate D2E/DX2 analytically ! ! A12 A(1,4,6) 121.1841 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 118.3932 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 122.9422 calculate D2E/DX2 analytically ! ! A15 A(6,4,14) 89.8461 calculate D2E/DX2 analytically ! ! A16 A(4,6,7) 118.393 calculate D2E/DX2 analytically ! ! A17 A(4,6,8) 121.1843 calculate D2E/DX2 analytically ! ! A18 A(4,6,11) 89.8462 calculate D2E/DX2 analytically ! ! A19 A(7,6,8) 119.6452 calculate D2E/DX2 analytically ! ! A20 A(7,6,11) 122.9419 calculate D2E/DX2 analytically ! ! A21 A(6,8,9) 119.9997 calculate D2E/DX2 analytically ! ! A22 A(6,8,10) 121.2463 calculate D2E/DX2 analytically ! ! A23 A(6,8,12) 126.5605 calculate D2E/DX2 analytically ! ! A24 A(6,8,13) 89.7022 calculate D2E/DX2 analytically ! ! A25 A(9,8,10) 114.743 calculate D2E/DX2 analytically ! ! A26 A(9,8,12) 88.3403 calculate D2E/DX2 analytically ! ! A27 A(9,8,13) 84.7267 calculate D2E/DX2 analytically ! ! A28 A(10,8,12) 72.7028 calculate D2E/DX2 analytically ! ! A29 A(10,8,13) 115.4579 calculate D2E/DX2 analytically ! ! A30 A(12,8,13) 45.6216 calculate D2E/DX2 analytically ! ! A31 A(6,11,9) 47.9714 calculate D2E/DX2 analytically ! ! A32 A(6,11,10) 49.9629 calculate D2E/DX2 analytically ! ! A33 A(6,11,12) 120.19 calculate D2E/DX2 analytically ! ! A34 A(6,11,13) 81.1729 calculate D2E/DX2 analytically ! ! A35 A(6,11,14) 90.1532 calculate D2E/DX2 analytically ! ! A36 A(8,11,14) 109.9413 calculate D2E/DX2 analytically ! ! A37 A(9,11,10) 43.7487 calculate D2E/DX2 analytically ! ! A38 A(9,11,12) 79.0474 calculate D2E/DX2 analytically ! ! A39 A(9,11,13) 76.1665 calculate D2E/DX2 analytically ! ! A40 A(9,11,14) 134.5267 calculate D2E/DX2 analytically ! ! A41 A(10,11,12) 73.7473 calculate D2E/DX2 analytically ! ! A42 A(10,11,13) 117.8626 calculate D2E/DX2 analytically ! ! A43 A(10,11,14) 98.6407 calculate D2E/DX2 analytically ! ! A44 A(12,11,13) 115.2789 calculate D2E/DX2 analytically ! ! A45 A(12,11,14) 119.9908 calculate D2E/DX2 analytically ! ! A46 A(13,11,14) 120.0091 calculate D2E/DX2 analytically ! ! A47 A(1,14,11) 109.9422 calculate D2E/DX2 analytically ! ! A48 A(2,14,3) 43.7487 calculate D2E/DX2 analytically ! ! A49 A(2,14,4) 47.9715 calculate D2E/DX2 analytically ! ! A50 A(2,14,11) 134.5275 calculate D2E/DX2 analytically ! ! A51 A(2,14,15) 76.1696 calculate D2E/DX2 analytically ! ! A52 A(2,14,16) 79.0454 calculate D2E/DX2 analytically ! ! A53 A(3,14,4) 49.9633 calculate D2E/DX2 analytically ! ! A54 A(3,14,11) 98.6407 calculate D2E/DX2 analytically ! ! A55 A(3,14,15) 117.8658 calculate D2E/DX2 analytically ! ! A56 A(3,14,16) 73.746 calculate D2E/DX2 analytically ! ! A57 A(4,14,11) 90.1545 calculate D2E/DX2 analytically ! ! A58 A(4,14,15) 81.1752 calculate D2E/DX2 analytically ! ! A59 A(4,14,16) 120.1886 calculate D2E/DX2 analytically ! ! A60 A(11,14,15) 120.0089 calculate D2E/DX2 analytically ! ! A61 A(11,14,16) 119.9906 calculate D2E/DX2 analytically ! ! A62 A(15,14,16) 115.2784 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -0.644 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 169.0938 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 155.643 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -34.6192 calculate D2E/DX2 analytically ! ! D5 D(15,1,4,5) -84.3818 calculate D2E/DX2 analytically ! ! D6 D(15,1,4,6) 85.356 calculate D2E/DX2 analytically ! ! D7 D(16,1,4,5) -113.384 calculate D2E/DX2 analytically ! ! D8 D(16,1,4,6) 56.3538 calculate D2E/DX2 analytically ! ! D9 D(1,4,6,7) -169.8621 calculate D2E/DX2 analytically ! ! D10 D(1,4,6,8) 0.0011 calculate D2E/DX2 analytically ! ! D11 D(1,4,6,11) -41.7866 calculate D2E/DX2 analytically ! ! D12 D(5,4,6,7) 0.0006 calculate D2E/DX2 analytically ! ! D13 D(5,4,6,8) 169.8638 calculate D2E/DX2 analytically ! ! D14 D(5,4,6,11) 128.0761 calculate D2E/DX2 analytically ! ! D15 D(14,4,6,7) -128.0752 calculate D2E/DX2 analytically ! ! D16 D(14,4,6,8) 41.7881 calculate D2E/DX2 analytically ! ! D17 D(14,4,6,11) 0.0003 calculate D2E/DX2 analytically ! ! D18 D(5,4,14,2) 75.2792 calculate D2E/DX2 analytically ! ! D19 D(5,4,14,3) 134.4212 calculate D2E/DX2 analytically ! ! D20 D(5,4,14,11) -124.3948 calculate D2E/DX2 analytically ! ! D21 D(5,4,14,15) -4.0163 calculate D2E/DX2 analytically ! ! D22 D(5,4,14,16) 110.1646 calculate D2E/DX2 analytically ! ! D23 D(6,4,14,2) -160.3266 calculate D2E/DX2 analytically ! ! D24 D(6,4,14,3) -101.1847 calculate D2E/DX2 analytically ! ! D25 D(6,4,14,11) -0.0007 calculate D2E/DX2 analytically ! ! D26 D(6,4,14,15) 120.3778 calculate D2E/DX2 analytically ! ! D27 D(6,4,14,16) -125.4413 calculate D2E/DX2 analytically ! ! D28 D(4,6,8,9) -169.092 calculate D2E/DX2 analytically ! ! D29 D(4,6,8,10) 34.6186 calculate D2E/DX2 analytically ! ! D30 D(4,6,8,12) -56.354 calculate D2E/DX2 analytically ! ! D31 D(4,6,8,13) -85.357 calculate D2E/DX2 analytically ! ! D32 D(7,6,8,9) 0.6462 calculate D2E/DX2 analytically ! ! D33 D(7,6,8,10) -155.6431 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,12) 113.3842 calculate D2E/DX2 analytically ! ! D35 D(7,6,8,13) 84.3813 calculate D2E/DX2 analytically ! ! D36 D(4,6,11,9) 160.3268 calculate D2E/DX2 analytically ! ! D37 D(4,6,11,10) 101.1847 calculate D2E/DX2 analytically ! ! D38 D(4,6,11,12) 125.4399 calculate D2E/DX2 analytically ! ! D39 D(4,6,11,13) -120.3798 calculate D2E/DX2 analytically ! ! D40 D(4,6,11,14) -0.0007 calculate D2E/DX2 analytically ! ! D41 D(7,6,11,9) -75.2793 calculate D2E/DX2 analytically ! ! D42 D(7,6,11,10) -134.4214 calculate D2E/DX2 analytically ! ! D43 D(7,6,11,12) -110.1662 calculate D2E/DX2 analytically ! ! D44 D(7,6,11,13) 4.0141 calculate D2E/DX2 analytically ! ! D45 D(7,6,11,14) 124.3933 calculate D2E/DX2 analytically ! ! D46 D(6,11,14,1) 23.2939 calculate D2E/DX2 analytically ! ! D47 D(6,11,14,2) 20.5359 calculate D2E/DX2 analytically ! ! D48 D(6,11,14,3) 49.4394 calculate D2E/DX2 analytically ! ! D49 D(6,11,14,4) 0.0003 calculate D2E/DX2 analytically ! ! D50 D(6,11,14,15) -79.8857 calculate D2E/DX2 analytically ! ! D51 D(6,11,14,16) 125.6016 calculate D2E/DX2 analytically ! ! D52 D(8,11,14,1) 0.0011 calculate D2E/DX2 analytically ! ! D53 D(8,11,14,2) -2.757 calculate D2E/DX2 analytically ! ! D54 D(8,11,14,3) 26.1466 calculate D2E/DX2 analytically ! ! D55 D(8,11,14,4) -23.2925 calculate D2E/DX2 analytically ! ! D56 D(8,11,14,15) -103.1786 calculate D2E/DX2 analytically ! ! D57 D(8,11,14,16) 102.3088 calculate D2E/DX2 analytically ! ! D58 D(9,11,14,1) 2.7603 calculate D2E/DX2 analytically ! ! D59 D(9,11,14,2) 0.0023 calculate D2E/DX2 analytically ! ! D60 D(9,11,14,3) 28.9058 calculate D2E/DX2 analytically ! ! D61 D(9,11,14,4) -20.5333 calculate D2E/DX2 analytically ! ! D62 D(9,11,14,15) -100.4193 calculate D2E/DX2 analytically ! ! D63 D(9,11,14,16) 105.068 calculate D2E/DX2 analytically ! ! D64 D(10,11,14,1) -26.1446 calculate D2E/DX2 analytically ! ! D65 D(10,11,14,2) -28.9026 calculate D2E/DX2 analytically ! ! D66 D(10,11,14,3) 0.001 calculate D2E/DX2 analytically ! ! D67 D(10,11,14,4) -49.4381 calculate D2E/DX2 analytically ! ! D68 D(10,11,14,15) -129.3242 calculate D2E/DX2 analytically ! ! D69 D(10,11,14,16) 76.1632 calculate D2E/DX2 analytically ! ! D70 D(12,11,14,1) -102.3083 calculate D2E/DX2 analytically ! ! D71 D(12,11,14,2) -105.0664 calculate D2E/DX2 analytically ! ! D72 D(12,11,14,3) -76.1628 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,4) -125.6019 calculate D2E/DX2 analytically ! ! D74 D(12,11,14,15) 154.512 calculate D2E/DX2 analytically ! ! D75 D(12,11,14,16) -0.0006 calculate D2E/DX2 analytically ! ! D76 D(13,11,14,1) 103.1766 calculate D2E/DX2 analytically ! ! D77 D(13,11,14,2) 100.4185 calculate D2E/DX2 analytically ! ! D78 D(13,11,14,3) 129.3221 calculate D2E/DX2 analytically ! ! D79 D(13,11,14,4) 79.883 calculate D2E/DX2 analytically ! ! D80 D(13,11,14,15) -0.0031 calculate D2E/DX2 analytically ! ! D81 D(13,11,14,16) -154.5157 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -0.383690 1.414253 0.512295 2 1 0 -0.272181 2.498198 0.370246 3 1 0 -0.089401 1.047329 1.507505 4 6 0 -1.255057 0.698751 -0.286652 5 1 0 -1.843044 1.222708 -1.057234 6 6 0 -1.255069 -0.698724 -0.286659 7 1 0 -1.843058 -1.222661 -1.057254 8 6 0 -0.383734 -1.414251 0.512294 9 1 0 -0.272218 -2.498191 0.370219 10 1 0 -0.089445 -1.047343 1.507514 11 6 0 1.455975 -0.691471 -0.252077 12 1 0 2.000786 -1.241420 0.529724 13 1 0 1.300675 -1.241447 -1.191547 14 6 0 1.455973 0.691445 -0.252087 15 1 0 1.300720 1.241405 -1.191576 16 1 0 2.000776 1.241404 0.529716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098885 0.000000 3 H 1.100764 1.852508 0.000000 4 C 1.381861 2.153037 2.167778 0.000000 5 H 2.151703 2.476325 3.111898 1.101842 0.000000 6 C 2.421219 3.408505 2.761613 1.397476 2.152069 7 H 3.398022 4.283713 3.847876 2.152068 2.445368 8 C 2.828505 3.916616 2.671415 2.421219 3.398023 9 H 3.916610 4.996389 3.727942 3.408503 4.283714 10 H 2.671423 3.727953 2.094673 2.761617 3.847879 11 C 2.898743 3.680733 2.916804 3.046902 3.898190 12 H 3.569121 4.379104 3.250125 3.877015 4.833776 13 H 3.576717 4.347184 3.802064 3.333912 3.996632 14 C 2.119219 2.576464 2.368754 2.711260 3.437152 15 H 2.402143 2.548104 3.042227 2.765024 3.146689 16 H 2.390786 2.602171 2.315724 3.400202 4.158571 6 7 8 9 10 6 C 0.000000 7 H 1.101842 0.000000 8 C 1.381858 2.151701 0.000000 9 H 2.153036 2.476327 1.098884 0.000000 10 H 2.167780 3.111901 1.100767 1.852512 0.000000 11 C 2.711274 3.437163 2.119246 2.576459 2.368782 12 H 3.400234 4.158603 2.390838 2.602203 2.315772 13 H 2.764995 3.146655 2.402117 2.548041 3.042209 14 C 3.046886 3.898166 2.898751 3.680718 2.916830 15 H 3.333922 3.996624 3.576740 4.347173 3.802106 16 H 3.876995 4.833750 3.569131 4.379099 3.250150 11 12 13 14 15 11 C 0.000000 12 H 1.100216 0.000000 13 H 1.099634 1.858206 0.000000 14 C 1.382917 2.154998 2.154710 0.000000 15 H 2.154709 3.101191 2.482852 1.099636 0.000000 16 H 2.154997 2.482824 3.101199 1.100218 1.858205 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.383690 1.414253 0.512295 2 1 0 -0.272181 2.498198 0.370246 3 1 0 -0.089401 1.047329 1.507505 4 6 0 -1.255057 0.698751 -0.286652 5 1 0 -1.843044 1.222708 -1.057234 6 6 0 -1.255069 -0.698724 -0.286659 7 1 0 -1.843058 -1.222661 -1.057254 8 6 0 -0.383734 -1.414251 0.512294 9 1 0 -0.272218 -2.498191 0.370219 10 1 0 -0.089445 -1.047343 1.507513 11 6 0 1.455975 -0.691471 -0.252077 12 1 0 2.000786 -1.241420 0.529724 13 1 0 1.300675 -1.241447 -1.191547 14 6 0 1.455973 0.691445 -0.252087 15 1 0 1.300720 1.241405 -1.191576 16 1 0 2.000776 1.241404 0.529716 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764003 3.8584304 2.4541832 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1999747277 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (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) The electronic state of the initial guess is 1-A. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111654645093 A.U. after 14 cycles Convg = 0.4988D-08 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 48 RMS=1.70D-02 Max=1.21D-01 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.43D-03 Max=4.00D-02 LinEq1: Iter= 2 NonCon= 48 RMS=7.02D-04 Max=7.13D-03 LinEq1: Iter= 3 NonCon= 48 RMS=1.34D-04 Max=1.14D-03 LinEq1: Iter= 4 NonCon= 48 RMS=2.36D-05 Max=1.77D-04 LinEq1: Iter= 5 NonCon= 20 RMS=3.05D-06 Max=2.72D-05 LinEq1: Iter= 6 NonCon= 0 RMS=6.20D-07 Max=5.53D-06 Linear equations converged to 1.000D-06 1.000D-05 after 6 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36476 -1.17080 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169132 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.897616 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.890073 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165125 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878539 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165124 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878540 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169135 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897616 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890072 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212140 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895379 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891997 0.000000 0.000000 0.000000 14 C 0.000000 4.212134 0.000000 0.000000 15 H 0.000000 0.000000 0.891997 0.000000 16 H 0.000000 0.000000 0.000000 0.895380 Mulliken atomic charges: 1 1 C -0.169132 2 H 0.102384 3 H 0.109927 4 C -0.165125 5 H 0.121461 6 C -0.165124 7 H 0.121460 8 C -0.169135 9 H 0.102384 10 H 0.109928 11 C -0.212140 12 H 0.104621 13 H 0.108003 14 C -0.212134 15 H 0.108003 16 H 0.104620 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043178 4 C -0.043664 6 C -0.043664 8 C 0.043177 11 C 0.000484 14 C 0.000488 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.169132 2 H 0.102384 3 H 0.109927 4 C -0.165125 5 H 0.121461 6 C -0.165124 7 H 0.121460 8 C -0.169135 9 H 0.102384 10 H 0.109928 11 C -0.212140 12 H 0.104621 13 H 0.108003 14 C -0.212134 15 H 0.108003 16 H 0.104620 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043178 2 H 0.000000 3 H 0.000000 4 C -0.043664 5 H 0.000000 6 C -0.043664 7 H 0.000000 8 C 0.043177 9 H 0.000000 10 H 0.000000 11 C 0.000484 12 H 0.000000 13 H 0.000000 14 C 0.000488 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= 0.0000 Z= 0.1266 Tot= 0.5605 N-N= 1.421999747277D+02 E-N=-2.403675829692D+02 KE=-2.140089450414D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.348 0.000 63.270 7.300 0.000 28.363 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 0.000010179 0.000000839 0.000000065 2 1 -0.000001146 0.000001504 -0.000000165 3 1 0.000000148 -0.000000539 0.000001693 4 6 -0.000007352 -0.000007500 -0.000004233 5 1 -0.000000001 -0.000000140 -0.000000048 6 6 -0.000009715 0.000008441 -0.000005099 7 1 0.000000018 0.000000100 0.000000000 8 6 0.000015064 -0.000001087 0.000002594 9 1 -0.000002366 -0.000002276 0.000000722 10 1 0.000000006 -0.000000133 -0.000000861 11 6 -0.000007772 -0.000006838 0.000004225 12 1 0.000001196 -0.000000788 0.000000824 13 1 0.000002288 -0.000000364 -0.000002514 14 6 -0.000003279 0.000008797 0.000003770 15 1 -0.000000105 -0.000000082 -0.000000617 16 1 0.000002837 0.000000067 -0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015064 RMS 0.000004398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008095 RMS 0.000001244 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04360 0.00070 0.00514 0.00642 0.00647 Eigenvalues --- 0.00712 0.00932 0.01155 0.01214 0.01284 Eigenvalues --- 0.01381 0.01528 0.01560 0.01949 0.02060 Eigenvalues --- 0.02175 0.02212 0.02519 0.02989 0.03753 Eigenvalues --- 0.04013 0.04582 0.04681 0.05095 0.06793 Eigenvalues --- 0.06951 0.08291 0.09811 0.23991 0.24261 Eigenvalues --- 0.27976 0.28047 0.28146 0.28874 0.29738 Eigenvalues --- 0.30073 0.35053 0.35841 0.36899 0.47950 Eigenvalues --- 0.48024 0.68957 Eigenvectors required to have negative eigenvalues: R4 R17 R7 R20 D4 1 0.33978 0.33977 0.20173 0.20171 0.17510 D29 R6 R18 R5 R19 1 -0.17509 0.16116 0.16116 0.15449 0.15448 RFO step: Lambda0=1.365976100D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R2 2.08014 0.00000 0.00000 0.00000 0.00000 2.08015 R3 2.61134 0.00001 0.00000 0.00000 0.00000 2.61134 R4 4.00474 0.00000 0.00000 0.00009 0.00009 4.00483 R5 4.53939 0.00000 0.00000 0.00001 0.00001 4.53940 R6 4.51793 0.00000 0.00000 0.00010 0.00010 4.51803 R7 4.86881 0.00000 0.00000 0.00010 0.00010 4.86891 R8 4.47630 0.00000 0.00000 -0.00002 -0.00002 4.47628 R9 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R10 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R11 5.12354 0.00000 0.00000 0.00012 0.00012 5.12366 R12 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R13 2.61133 0.00001 0.00000 0.00001 0.00001 2.61134 R14 5.12357 0.00000 0.00000 0.00009 0.00009 5.12366 R15 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R16 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R17 4.00479 0.00000 0.00000 0.00004 0.00004 4.00483 R18 4.51803 0.00000 0.00000 0.00000 0.00000 4.51803 R19 4.53934 0.00000 0.00000 0.00006 0.00006 4.53940 R20 4.86880 0.00000 0.00000 0.00011 0.00011 4.86891 R21 4.47635 0.00000 0.00000 -0.00007 -0.00007 4.47628 R22 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R23 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R24 2.61333 0.00001 0.00000 -0.00001 -0.00001 2.61333 R25 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R26 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 A1 2.00264 0.00000 0.00000 0.00001 0.00001 2.00265 A2 2.09439 0.00000 0.00000 0.00000 0.00000 2.09438 A3 1.47880 0.00000 0.00000 0.00001 0.00001 1.47880 A4 1.54184 0.00000 0.00000 0.00002 0.00002 1.54186 A5 2.11614 0.00000 0.00000 0.00000 0.00000 2.11615 A6 2.01511 0.00000 0.00000 -0.00005 -0.00005 2.01506 A7 1.26890 0.00000 0.00000 -0.00005 -0.00005 1.26885 A8 1.56560 0.00000 0.00000 0.00003 0.00003 1.56563 A9 2.20892 0.00000 0.00000 0.00001 0.00001 2.20893 A10 0.79625 0.00000 0.00000 -0.00001 -0.00001 0.79624 A11 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A12 2.11506 0.00000 0.00000 0.00000 0.00000 2.11507 A13 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A14 2.14575 0.00000 0.00000 0.00001 0.00001 2.14576 A15 1.56811 0.00000 0.00000 0.00000 0.00000 1.56811 A16 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A17 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A18 1.56811 0.00000 0.00000 0.00000 0.00000 1.56811 A19 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A20 2.14574 0.00000 0.00000 0.00002 0.00002 2.14576 A21 2.09439 0.00000 0.00000 -0.00001 -0.00001 2.09438 A22 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A23 2.20890 0.00000 0.00000 0.00003 0.00003 2.20893 A24 1.56560 0.00000 0.00000 0.00003 0.00003 1.56563 A25 2.00264 0.00000 0.00000 0.00000 0.00000 2.00265 A26 1.54183 0.00000 0.00000 0.00003 0.00003 1.54186 A27 1.47876 0.00000 0.00000 0.00004 0.00004 1.47880 A28 1.26890 0.00000 0.00000 -0.00005 -0.00005 1.26885 A29 2.01512 0.00000 0.00000 -0.00006 -0.00006 2.01506 A30 0.79625 0.00000 0.00000 0.00000 0.00000 0.79624 A31 0.83726 0.00000 0.00000 -0.00002 -0.00002 0.83724 A32 0.87202 0.00000 0.00000 -0.00001 -0.00001 0.87201 A33 2.09771 0.00000 0.00000 -0.00003 -0.00003 2.09768 A34 1.41674 0.00000 0.00000 0.00002 0.00002 1.41675 A35 1.57347 0.00000 0.00000 0.00001 0.00001 1.57348 A36 1.91884 0.00000 0.00000 0.00001 0.00001 1.91884 A37 0.76356 0.00000 0.00000 -0.00001 -0.00001 0.76355 A38 1.37964 0.00000 0.00000 -0.00001 -0.00001 1.37962 A39 1.32936 0.00000 0.00000 0.00002 0.00002 1.32938 A40 2.34793 0.00000 0.00000 -0.00001 -0.00001 2.34793 A41 1.28713 0.00000 0.00000 -0.00002 -0.00002 1.28711 A42 2.05709 0.00000 0.00000 0.00002 0.00002 2.05711 A43 1.72161 0.00000 0.00000 0.00000 0.00000 1.72161 A44 2.01200 0.00000 0.00000 0.00000 0.00000 2.01199 A45 2.09423 0.00000 0.00000 0.00000 0.00000 2.09424 A46 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A47 1.91885 0.00000 0.00000 -0.00001 -0.00001 1.91884 A48 0.76356 0.00000 0.00000 -0.00001 -0.00001 0.76355 A49 0.83726 0.00000 0.00000 -0.00002 -0.00002 0.83724 A50 2.34795 0.00000 0.00000 -0.00002 -0.00002 2.34793 A51 1.32941 0.00000 0.00000 -0.00003 -0.00003 1.32938 A52 1.37960 0.00000 0.00000 0.00002 0.00002 1.37962 A53 0.87202 0.00000 0.00000 -0.00001 -0.00001 0.87201 A54 1.72160 0.00000 0.00000 0.00000 0.00000 1.72161 A55 2.05715 0.00000 0.00000 -0.00004 -0.00004 2.05711 A56 1.28711 0.00000 0.00000 0.00000 0.00000 1.28711 A57 1.57349 0.00000 0.00000 -0.00001 -0.00001 1.57348 A58 1.41677 0.00000 0.00000 -0.00002 -0.00002 1.41675 A59 2.09769 0.00000 0.00000 0.00000 0.00000 2.09768 A60 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A61 2.09423 0.00000 0.00000 0.00001 0.00001 2.09424 A62 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 D1 -0.01124 0.00000 0.00000 0.00001 0.00001 -0.01123 D2 2.95124 0.00000 0.00000 0.00001 0.00001 2.95126 D3 2.71648 0.00000 0.00000 0.00003 0.00003 2.71651 D4 -0.60422 0.00000 0.00000 0.00003 0.00003 -0.60419 D5 -1.47274 0.00000 0.00000 -0.00001 -0.00001 -1.47275 D6 1.48974 0.00000 0.00000 -0.00001 -0.00001 1.48973 D7 -1.97892 0.00000 0.00000 -0.00003 -0.00003 -1.97895 D8 0.98356 0.00000 0.00000 -0.00002 -0.00002 0.98353 D9 -2.96465 0.00000 0.00000 -0.00001 -0.00001 -2.96467 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 -0.72931 0.00000 0.00000 0.00001 0.00001 -0.72931 D12 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 2.96468 0.00000 0.00000 -0.00002 -0.00002 2.96467 D14 2.23535 0.00000 0.00000 0.00001 0.00001 2.23536 D15 -2.23533 0.00000 0.00000 -0.00002 -0.00002 -2.23536 D16 0.72934 0.00000 0.00000 -0.00003 -0.00003 0.72931 D17 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D18 1.31387 0.00000 0.00000 -0.00001 -0.00001 1.31386 D19 2.34609 0.00000 0.00000 0.00000 0.00000 2.34609 D20 -2.17110 0.00000 0.00000 0.00001 0.00001 -2.17109 D21 -0.07010 0.00000 0.00000 0.00002 0.00002 -0.07008 D22 1.92274 0.00000 0.00000 0.00001 0.00001 1.92275 D23 -2.79823 0.00000 0.00000 -0.00001 -0.00001 -2.79824 D24 -1.76601 0.00000 0.00000 0.00000 0.00000 -1.76601 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D26 2.10099 0.00000 0.00000 0.00002 0.00002 2.10101 D27 -2.18936 0.00000 0.00000 0.00001 0.00001 -2.18935 D28 -2.95121 0.00000 0.00000 -0.00004 -0.00004 -2.95126 D29 0.60421 0.00000 0.00000 -0.00002 -0.00002 0.60419 D30 -0.98356 0.00000 0.00000 0.00003 0.00003 -0.98353 D31 -1.48976 0.00000 0.00000 0.00003 0.00003 -1.48973 D32 0.01128 0.00000 0.00000 -0.00005 -0.00005 0.01123 D33 -2.71648 0.00000 0.00000 -0.00003 -0.00003 -2.71651 D34 1.97893 0.00000 0.00000 0.00002 0.00002 1.97895 D35 1.47273 0.00000 0.00000 0.00002 0.00002 1.47275 D36 2.79823 0.00000 0.00000 0.00001 0.00001 2.79824 D37 1.76601 0.00000 0.00000 0.00000 0.00000 1.76601 D38 2.18934 0.00000 0.00000 0.00001 0.00001 2.18935 D39 -2.10102 0.00000 0.00000 0.00002 0.00002 -2.10101 D40 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D41 -1.31387 0.00000 0.00000 0.00001 0.00001 -1.31386 D42 -2.34610 0.00000 0.00000 0.00001 0.00001 -2.34609 D43 -1.92276 0.00000 0.00000 0.00002 0.00002 -1.92275 D44 0.07006 0.00000 0.00000 0.00002 0.00002 0.07008 D45 2.17107 0.00000 0.00000 0.00002 0.00002 2.17109 D46 0.40656 0.00000 0.00000 -0.00003 -0.00003 0.40653 D47 0.35842 0.00000 0.00000 -0.00004 -0.00004 0.35838 D48 0.86288 0.00000 0.00000 -0.00002 -0.00002 0.86286 D49 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D50 -1.39427 0.00000 0.00000 0.00002 0.00002 -1.39424 D51 2.19216 0.00000 0.00000 -0.00002 -0.00002 2.19215 D52 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D53 -0.04812 0.00000 0.00000 -0.00003 -0.00003 -0.04815 D54 0.45634 0.00000 0.00000 -0.00001 -0.00001 0.45633 D55 -0.40653 0.00000 0.00000 0.00000 0.00000 -0.40653 D56 -1.80081 0.00000 0.00000 0.00003 0.00003 -1.80077 D57 1.78563 0.00000 0.00000 -0.00001 -0.00001 1.78562 D58 0.04818 0.00000 0.00000 -0.00003 -0.00003 0.04815 D59 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D60 0.50450 0.00000 0.00000 -0.00002 -0.00002 0.50448 D61 -0.35837 0.00000 0.00000 0.00000 0.00000 -0.35838 D62 -1.75265 0.00000 0.00000 0.00003 0.00003 -1.75262 D63 1.83378 0.00000 0.00000 -0.00001 -0.00001 1.83377 D64 -0.45631 0.00000 0.00000 -0.00002 -0.00002 -0.45633 D65 -0.50445 0.00000 0.00000 -0.00004 -0.00004 -0.50448 D66 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D67 -0.86286 0.00000 0.00000 0.00000 0.00000 -0.86286 D68 -2.25713 0.00000 0.00000 0.00003 0.00003 -2.25710 D69 1.32930 0.00000 0.00000 -0.00001 -0.00001 1.32929 D70 -1.78562 0.00000 0.00000 0.00000 0.00000 -1.78562 D71 -1.83375 0.00000 0.00000 -0.00002 -0.00002 -1.83377 D72 -1.32929 0.00000 0.00000 0.00000 0.00000 -1.32929 D73 -2.19217 0.00000 0.00000 0.00002 0.00002 -2.19215 D74 2.69674 0.00000 0.00000 0.00005 0.00005 2.69679 D75 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D76 1.80077 0.00000 0.00000 0.00000 0.00000 1.80077 D77 1.75263 0.00000 0.00000 -0.00001 -0.00001 1.75262 D78 2.25710 0.00000 0.00000 0.00001 0.00001 2.25710 D79 1.39422 0.00000 0.00000 0.00002 0.00002 1.39424 D80 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D81 -2.69681 0.00000 0.00000 0.00001 0.00001 -2.69679 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000083 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-2.047877D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0989 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1008 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3819 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1192 -DE/DX = 0.0 ! ! R5 R(1,15) 2.4021 -DE/DX = 0.0 ! ! R6 R(1,16) 2.3908 -DE/DX = 0.0 ! ! R7 R(2,14) 2.5765 -DE/DX = 0.0 ! ! R8 R(3,14) 2.3688 -DE/DX = 0.0 ! ! R9 R(4,5) 1.1018 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3975 -DE/DX = 0.0 ! ! R11 R(4,14) 2.7113 -DE/DX = 0.0 ! ! R12 R(6,7) 1.1018 -DE/DX = 0.0 ! ! R13 R(6,8) 1.3819 -DE/DX = 0.0 ! ! R14 R(6,11) 2.7113 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0989 -DE/DX = 0.0 ! ! R16 R(8,10) 1.1008 -DE/DX = 0.0 ! ! R17 R(8,11) 2.1192 -DE/DX = 0.0 ! ! R18 R(8,12) 2.3908 -DE/DX = 0.0 ! ! R19 R(8,13) 2.4021 -DE/DX = 0.0 ! ! R20 R(9,11) 2.5765 -DE/DX = 0.0 ! ! R21 R(10,11) 2.3688 -DE/DX = 0.0 ! ! R22 R(11,12) 1.1002 -DE/DX = 0.0 ! ! R23 R(11,13) 1.0996 -DE/DX = 0.0 ! ! R24 R(11,14) 1.3829 -DE/DX = 0.0 ! ! R25 R(14,15) 1.0996 -DE/DX = 0.0 ! ! R26 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.7428 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9994 -DE/DX = 0.0 ! ! A3 A(2,1,15) 84.7289 -DE/DX = 0.0 ! ! A4 A(2,1,16) 88.3411 -DE/DX = 0.0 ! ! A5 A(3,1,4) 121.2461 -DE/DX = 0.0 ! ! A6 A(3,1,15) 115.4575 -DE/DX = 0.0 ! ! A7 A(3,1,16) 72.7027 -DE/DX = 0.0 ! ! A8 A(4,1,15) 89.7025 -DE/DX = 0.0 ! ! A9 A(4,1,16) 126.5616 -DE/DX = 0.0 ! ! A10 A(15,1,16) 45.6218 -DE/DX = 0.0 ! ! A11 A(1,4,5) 119.6451 -DE/DX = 0.0 ! ! A12 A(1,4,6) 121.1841 -DE/DX = 0.0 ! ! A13 A(5,4,6) 118.3932 -DE/DX = 0.0 ! ! A14 A(5,4,14) 122.9422 -DE/DX = 0.0 ! ! A15 A(6,4,14) 89.8461 -DE/DX = 0.0 ! ! A16 A(4,6,7) 118.393 -DE/DX = 0.0 ! ! A17 A(4,6,8) 121.1843 -DE/DX = 0.0 ! ! A18 A(4,6,11) 89.8462 -DE/DX = 0.0 ! ! A19 A(7,6,8) 119.6452 -DE/DX = 0.0 ! ! A20 A(7,6,11) 122.9419 -DE/DX = 0.0 ! ! A21 A(6,8,9) 119.9997 -DE/DX = 0.0 ! ! A22 A(6,8,10) 121.2463 -DE/DX = 0.0 ! ! A23 A(6,8,12) 126.5605 -DE/DX = 0.0 ! ! A24 A(6,8,13) 89.7022 -DE/DX = 0.0 ! ! A25 A(9,8,10) 114.743 -DE/DX = 0.0 ! ! A26 A(9,8,12) 88.3403 -DE/DX = 0.0 ! ! A27 A(9,8,13) 84.7267 -DE/DX = 0.0 ! ! A28 A(10,8,12) 72.7028 -DE/DX = 0.0 ! ! A29 A(10,8,13) 115.4579 -DE/DX = 0.0 ! ! A30 A(12,8,13) 45.6216 -DE/DX = 0.0 ! ! A31 A(6,11,9) 47.9714 -DE/DX = 0.0 ! ! A32 A(6,11,10) 49.9629 -DE/DX = 0.0 ! ! A33 A(6,11,12) 120.19 -DE/DX = 0.0 ! ! A34 A(6,11,13) 81.1729 -DE/DX = 0.0 ! ! A35 A(6,11,14) 90.1532 -DE/DX = 0.0 ! ! A36 A(8,11,14) 109.9413 -DE/DX = 0.0 ! ! A37 A(9,11,10) 43.7487 -DE/DX = 0.0 ! ! A38 A(9,11,12) 79.0474 -DE/DX = 0.0 ! ! A39 A(9,11,13) 76.1665 -DE/DX = 0.0 ! ! A40 A(9,11,14) 134.5267 -DE/DX = 0.0 ! ! A41 A(10,11,12) 73.7473 -DE/DX = 0.0 ! ! A42 A(10,11,13) 117.8626 -DE/DX = 0.0 ! ! A43 A(10,11,14) 98.6407 -DE/DX = 0.0 ! ! A44 A(12,11,13) 115.2789 -DE/DX = 0.0 ! ! A45 A(12,11,14) 119.9908 -DE/DX = 0.0 ! ! A46 A(13,11,14) 120.0091 -DE/DX = 0.0 ! ! A47 A(1,14,11) 109.9422 -DE/DX = 0.0 ! ! A48 A(2,14,3) 43.7487 -DE/DX = 0.0 ! ! A49 A(2,14,4) 47.9715 -DE/DX = 0.0 ! ! A50 A(2,14,11) 134.5275 -DE/DX = 0.0 ! ! A51 A(2,14,15) 76.1696 -DE/DX = 0.0 ! ! A52 A(2,14,16) 79.0454 -DE/DX = 0.0 ! ! A53 A(3,14,4) 49.9633 -DE/DX = 0.0 ! ! A54 A(3,14,11) 98.6407 -DE/DX = 0.0 ! ! A55 A(3,14,15) 117.8658 -DE/DX = 0.0 ! ! A56 A(3,14,16) 73.746 -DE/DX = 0.0 ! ! A57 A(4,14,11) 90.1545 -DE/DX = 0.0 ! ! A58 A(4,14,15) 81.1752 -DE/DX = 0.0 ! ! A59 A(4,14,16) 120.1886 -DE/DX = 0.0 ! ! A60 A(11,14,15) 120.0089 -DE/DX = 0.0 ! ! A61 A(11,14,16) 119.9906 -DE/DX = 0.0 ! ! A62 A(15,14,16) 115.2784 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.644 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 169.0938 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 155.643 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -34.6192 -DE/DX = 0.0 ! ! D5 D(15,1,4,5) -84.3818 -DE/DX = 0.0 ! ! D6 D(15,1,4,6) 85.356 -DE/DX = 0.0 ! ! D7 D(16,1,4,5) -113.384 -DE/DX = 0.0 ! ! D8 D(16,1,4,6) 56.3538 -DE/DX = 0.0 ! ! D9 D(1,4,6,7) -169.8621 -DE/DX = 0.0 ! ! D10 D(1,4,6,8) 0.0011 -DE/DX = 0.0 ! ! D11 D(1,4,6,11) -41.7866 -DE/DX = 0.0 ! ! D12 D(5,4,6,7) 0.0006 -DE/DX = 0.0 ! ! D13 D(5,4,6,8) 169.8638 -DE/DX = 0.0 ! ! D14 D(5,4,6,11) 128.0761 -DE/DX = 0.0 ! ! D15 D(14,4,6,7) -128.0752 -DE/DX = 0.0 ! ! D16 D(14,4,6,8) 41.7881 -DE/DX = 0.0 ! ! D17 D(14,4,6,11) 0.0003 -DE/DX = 0.0 ! ! D18 D(5,4,14,2) 75.2792 -DE/DX = 0.0 ! ! D19 D(5,4,14,3) 134.4212 -DE/DX = 0.0 ! ! D20 D(5,4,14,11) -124.3948 -DE/DX = 0.0 ! ! D21 D(5,4,14,15) -4.0163 -DE/DX = 0.0 ! ! D22 D(5,4,14,16) 110.1646 -DE/DX = 0.0 ! ! D23 D(6,4,14,2) -160.3266 -DE/DX = 0.0 ! ! D24 D(6,4,14,3) -101.1847 -DE/DX = 0.0 ! ! D25 D(6,4,14,11) -0.0007 -DE/DX = 0.0 ! ! D26 D(6,4,14,15) 120.3778 -DE/DX = 0.0 ! ! D27 D(6,4,14,16) -125.4413 -DE/DX = 0.0 ! ! D28 D(4,6,8,9) -169.092 -DE/DX = 0.0 ! ! D29 D(4,6,8,10) 34.6186 -DE/DX = 0.0 ! ! D30 D(4,6,8,12) -56.354 -DE/DX = 0.0 ! ! D31 D(4,6,8,13) -85.357 -DE/DX = 0.0 ! ! D32 D(7,6,8,9) 0.6462 -DE/DX = 0.0 ! ! D33 D(7,6,8,10) -155.6431 -DE/DX = 0.0 ! ! D34 D(7,6,8,12) 113.3842 -DE/DX = 0.0 ! ! D35 D(7,6,8,13) 84.3813 -DE/DX = 0.0 ! ! D36 D(4,6,11,9) 160.3268 -DE/DX = 0.0 ! ! D37 D(4,6,11,10) 101.1847 -DE/DX = 0.0 ! ! D38 D(4,6,11,12) 125.4399 -DE/DX = 0.0 ! ! D39 D(4,6,11,13) -120.3798 -DE/DX = 0.0 ! ! D40 D(4,6,11,14) -0.0007 -DE/DX = 0.0 ! ! D41 D(7,6,11,9) -75.2793 -DE/DX = 0.0 ! ! D42 D(7,6,11,10) -134.4214 -DE/DX = 0.0 ! ! D43 D(7,6,11,12) -110.1662 -DE/DX = 0.0 ! ! D44 D(7,6,11,13) 4.0141 -DE/DX = 0.0 ! ! D45 D(7,6,11,14) 124.3933 -DE/DX = 0.0 ! ! D46 D(6,11,14,1) 23.2939 -DE/DX = 0.0 ! ! D47 D(6,11,14,2) 20.5359 -DE/DX = 0.0 ! ! D48 D(6,11,14,3) 49.4394 -DE/DX = 0.0 ! ! D49 D(6,11,14,4) 0.0003 -DE/DX = 0.0 ! ! D50 D(6,11,14,15) -79.8857 -DE/DX = 0.0 ! ! D51 D(6,11,14,16) 125.6016 -DE/DX = 0.0 ! ! D52 D(8,11,14,1) 0.0011 -DE/DX = 0.0 ! ! D53 D(8,11,14,2) -2.757 -DE/DX = 0.0 ! ! D54 D(8,11,14,3) 26.1466 -DE/DX = 0.0 ! ! D55 D(8,11,14,4) -23.2925 -DE/DX = 0.0 ! ! D56 D(8,11,14,15) -103.1786 -DE/DX = 0.0 ! ! D57 D(8,11,14,16) 102.3088 -DE/DX = 0.0 ! ! D58 D(9,11,14,1) 2.7603 -DE/DX = 0.0 ! ! D59 D(9,11,14,2) 0.0023 -DE/DX = 0.0 ! ! D60 D(9,11,14,3) 28.9058 -DE/DX = 0.0 ! ! D61 D(9,11,14,4) -20.5333 -DE/DX = 0.0 ! ! D62 D(9,11,14,15) -100.4193 -DE/DX = 0.0 ! ! D63 D(9,11,14,16) 105.068 -DE/DX = 0.0 ! ! D64 D(10,11,14,1) -26.1446 -DE/DX = 0.0 ! ! D65 D(10,11,14,2) -28.9026 -DE/DX = 0.0 ! ! D66 D(10,11,14,3) 0.001 -DE/DX = 0.0 ! ! D67 D(10,11,14,4) -49.4381 -DE/DX = 0.0 ! ! D68 D(10,11,14,15) -129.3242 -DE/DX = 0.0 ! ! D69 D(10,11,14,16) 76.1632 -DE/DX = 0.0 ! ! D70 D(12,11,14,1) -102.3083 -DE/DX = 0.0 ! ! D71 D(12,11,14,2) -105.0664 -DE/DX = 0.0 ! ! D72 D(12,11,14,3) -76.1628 -DE/DX = 0.0 ! ! D73 D(12,11,14,4) -125.6019 -DE/DX = 0.0 ! ! D74 D(12,11,14,15) 154.512 -DE/DX = 0.0 ! ! D75 D(12,11,14,16) -0.0006 -DE/DX = 0.0 ! ! D76 D(13,11,14,1) 103.1766 -DE/DX = 0.0 ! ! D77 D(13,11,14,2) 100.4185 -DE/DX = 0.0 ! ! D78 D(13,11,14,3) 129.3221 -DE/DX = 0.0 ! ! D79 D(13,11,14,4) 79.883 -DE/DX = 0.0 ! ! D80 D(13,11,14,15) -0.0031 -DE/DX = 0.0 ! ! D81 D(13,11,14,16) -154.5157 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.383690 1.414253 0.512295 2 1 0 -0.272181 2.498198 0.370246 3 1 0 -0.089401 1.047329 1.507505 4 6 0 -1.255057 0.698751 -0.286652 5 1 0 -1.843044 1.222708 -1.057234 6 6 0 -1.255069 -0.698724 -0.286659 7 1 0 -1.843058 -1.222661 -1.057254 8 6 0 -0.383734 -1.414251 0.512294 9 1 0 -0.272218 -2.498191 0.370219 10 1 0 -0.089445 -1.047343 1.507514 11 6 0 1.455975 -0.691471 -0.252077 12 1 0 2.000786 -1.241420 0.529724 13 1 0 1.300675 -1.241447 -1.191547 14 6 0 1.455973 0.691445 -0.252087 15 1 0 1.300720 1.241405 -1.191576 16 1 0 2.000776 1.241404 0.529716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098885 0.000000 3 H 1.100764 1.852508 0.000000 4 C 1.381861 2.153037 2.167778 0.000000 5 H 2.151703 2.476325 3.111898 1.101842 0.000000 6 C 2.421219 3.408505 2.761613 1.397476 2.152069 7 H 3.398022 4.283713 3.847876 2.152068 2.445368 8 C 2.828505 3.916616 2.671415 2.421219 3.398023 9 H 3.916610 4.996389 3.727942 3.408503 4.283714 10 H 2.671423 3.727953 2.094673 2.761617 3.847879 11 C 2.898743 3.680733 2.916804 3.046902 3.898190 12 H 3.569121 4.379104 3.250125 3.877015 4.833776 13 H 3.576717 4.347184 3.802064 3.333912 3.996632 14 C 2.119219 2.576464 2.368754 2.711260 3.437152 15 H 2.402143 2.548104 3.042227 2.765024 3.146689 16 H 2.390786 2.602171 2.315724 3.400202 4.158571 6 7 8 9 10 6 C 0.000000 7 H 1.101842 0.000000 8 C 1.381858 2.151701 0.000000 9 H 2.153036 2.476327 1.098884 0.000000 10 H 2.167780 3.111901 1.100767 1.852512 0.000000 11 C 2.711274 3.437163 2.119246 2.576459 2.368782 12 H 3.400234 4.158603 2.390838 2.602203 2.315772 13 H 2.764995 3.146655 2.402117 2.548041 3.042209 14 C 3.046886 3.898166 2.898751 3.680718 2.916830 15 H 3.333922 3.996624 3.576740 4.347173 3.802106 16 H 3.876995 4.833750 3.569131 4.379099 3.250150 11 12 13 14 15 11 C 0.000000 12 H 1.100216 0.000000 13 H 1.099634 1.858206 0.000000 14 C 1.382917 2.154998 2.154710 0.000000 15 H 2.154709 3.101191 2.482852 1.099636 0.000000 16 H 2.154997 2.482824 3.101199 1.100218 1.858205 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.383690 1.414253 0.512295 2 1 0 -0.272181 2.498198 0.370246 3 1 0 -0.089401 1.047329 1.507505 4 6 0 -1.255057 0.698751 -0.286652 5 1 0 -1.843044 1.222708 -1.057234 6 6 0 -1.255069 -0.698724 -0.286659 7 1 0 -1.843058 -1.222661 -1.057254 8 6 0 -0.383734 -1.414251 0.512294 9 1 0 -0.272218 -2.498191 0.370219 10 1 0 -0.089445 -1.047343 1.507513 11 6 0 1.455975 -0.691471 -0.252077 12 1 0 2.000786 -1.241420 0.529724 13 1 0 1.300675 -1.241447 -1.191547 14 6 0 1.455973 0.691445 -0.252087 15 1 0 1.300720 1.241405 -1.191576 16 1 0 2.000776 1.241404 0.529716 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764003 3.8584304 2.4541832 1|1|UNPC-CHWS-266|FTS|RAM1|ZDO|C6H10|BYL109|10-Nov-2011|0||# opt=(calc fc,ts,noeigen) freq am1 geom=connectivity||Optfreq cis-but eth ts gues s berny am1||0,1|C,-0.38369014,1.41425332,0.51229499|H,-0.27218102,2.4 9819783,0.37024576|H,-0.08940137,1.04732938,1.50750492|C,-1.25505705,0 .69875134,-0.28665219|H,-1.84304404,1.2227076,-1.05723443|C,-1.2550689 9,-0.69872427,-0.28665889|H,-1.84305768,-1.22266064,-1.05725394|C,-0.3 8373357,-1.41425141,0.51229428|H,-0.27221807,-2.49819084,0.37021947|H, -0.08944507,-1.04734347,1.5075135|C,1.45597525,-0.69147124,-0.25207702 |H,2.00078556,-1.24141978,0.52972406|H,1.30067466,-1.24144682,-1.19154 665|C,1.45597302,0.69144528,-0.25208652|H,1.30072015,1.24140477,-1.191 57629|H,2.0007758,1.2414039,0.52971571||Version=IA32W-G09RevB.01|State =1-A|HF=0.1116546|RMSD=4.988e-009|RMSF=4.398e-006|Dipole=0.2148213,0.0 000029,0.0498085|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C6H10)]||@ The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 16:31:10 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; -------------------------------------- Optfreq cis-but eth ts guess berny am1 -------------------------------------- Redundant internal coordinates taken from checkpoint file: \\icfs7.cc.ic.ac.uk\byl109\Comp Lab Module 3\Optfreq cis-but eth_ts_bernyam1.chk Charge = 0 Multiplicity = 1 C,0,-0.38369014,1.41425332,0.51229499 H,0,-0.27218102,2.49819783,0.37024576 H,0,-0.08940137,1.04732938,1.50750492 C,0,-1.25505705,0.69875134,-0.28665219 H,0,-1.84304404,1.2227076,-1.05723443 C,0,-1.25506899,-0.69872427,-0.28665889 H,0,-1.84305768,-1.22266064,-1.05725394 C,0,-0.38373357,-1.41425141,0.51229428 H,0,-0.27221807,-2.49819084,0.37021947 H,0,-0.08944507,-1.04734347,1.5075135 C,0,1.45597525,-0.69147124,-0.25207702 H,0,2.00078556,-1.24141978,0.52972406 H,0,1.30067466,-1.24144682,-1.19154665 C,0,1.45597302,0.69144528,-0.25208652 H,0,1.30072015,1.24140477,-1.19157629 H,0,2.0007758,1.2414039,0.52971571 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0989 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1008 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1192 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.4021 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.3908 calculate D2E/DX2 analytically ! ! R7 R(2,14) 2.5765 calculate D2E/DX2 analytically ! ! R8 R(3,14) 2.3688 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.1018 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.3975 calculate D2E/DX2 analytically ! ! R11 R(4,14) 2.7113 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.1018 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.3819 calculate D2E/DX2 analytically ! ! R14 R(6,11) 2.7113 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.0989 calculate D2E/DX2 analytically ! ! R16 R(8,10) 1.1008 calculate D2E/DX2 analytically ! ! R17 R(8,11) 2.1192 calculate D2E/DX2 analytically ! ! R18 R(8,12) 2.3908 calculate D2E/DX2 analytically ! ! R19 R(8,13) 2.4021 calculate D2E/DX2 analytically ! ! R20 R(9,11) 2.5765 calculate D2E/DX2 analytically ! ! R21 R(10,11) 2.3688 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.1002 calculate D2E/DX2 analytically ! ! R23 R(11,13) 1.0996 calculate D2E/DX2 analytically ! ! R24 R(11,14) 1.3829 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.0996 calculate D2E/DX2 analytically ! ! R26 R(14,16) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.7428 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.9994 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 84.7289 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 88.3411 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 121.2461 calculate D2E/DX2 analytically ! ! A6 A(3,1,15) 115.4575 calculate D2E/DX2 analytically ! ! A7 A(3,1,16) 72.7027 calculate D2E/DX2 analytically ! ! A8 A(4,1,15) 89.7025 calculate D2E/DX2 analytically ! ! A9 A(4,1,16) 126.5616 calculate D2E/DX2 analytically ! ! A10 A(15,1,16) 45.6218 calculate D2E/DX2 analytically ! ! A11 A(1,4,5) 119.6451 calculate D2E/DX2 analytically ! ! A12 A(1,4,6) 121.1841 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 118.3932 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 122.9422 calculate D2E/DX2 analytically ! ! A15 A(6,4,14) 89.8461 calculate D2E/DX2 analytically ! ! A16 A(4,6,7) 118.393 calculate D2E/DX2 analytically ! ! A17 A(4,6,8) 121.1843 calculate D2E/DX2 analytically ! ! A18 A(4,6,11) 89.8462 calculate D2E/DX2 analytically ! ! A19 A(7,6,8) 119.6452 calculate D2E/DX2 analytically ! ! A20 A(7,6,11) 122.9419 calculate D2E/DX2 analytically ! ! A21 A(6,8,9) 119.9997 calculate D2E/DX2 analytically ! ! A22 A(6,8,10) 121.2463 calculate D2E/DX2 analytically ! ! A23 A(6,8,12) 126.5605 calculate D2E/DX2 analytically ! ! A24 A(6,8,13) 89.7022 calculate D2E/DX2 analytically ! ! A25 A(9,8,10) 114.743 calculate D2E/DX2 analytically ! ! A26 A(9,8,12) 88.3403 calculate D2E/DX2 analytically ! ! A27 A(9,8,13) 84.7267 calculate D2E/DX2 analytically ! ! A28 A(10,8,12) 72.7028 calculate D2E/DX2 analytically ! ! A29 A(10,8,13) 115.4579 calculate D2E/DX2 analytically ! ! A30 A(12,8,13) 45.6216 calculate D2E/DX2 analytically ! ! A31 A(6,11,9) 47.9714 calculate D2E/DX2 analytically ! ! A32 A(6,11,10) 49.9629 calculate D2E/DX2 analytically ! ! A33 A(6,11,12) 120.19 calculate D2E/DX2 analytically ! ! A34 A(6,11,13) 81.1729 calculate D2E/DX2 analytically ! ! A35 A(6,11,14) 90.1532 calculate D2E/DX2 analytically ! ! A36 A(8,11,14) 109.9413 calculate D2E/DX2 analytically ! ! A37 A(9,11,10) 43.7487 calculate D2E/DX2 analytically ! ! A38 A(9,11,12) 79.0474 calculate D2E/DX2 analytically ! ! A39 A(9,11,13) 76.1665 calculate D2E/DX2 analytically ! ! A40 A(9,11,14) 134.5267 calculate D2E/DX2 analytically ! ! A41 A(10,11,12) 73.7473 calculate D2E/DX2 analytically ! ! A42 A(10,11,13) 117.8626 calculate D2E/DX2 analytically ! ! A43 A(10,11,14) 98.6407 calculate D2E/DX2 analytically ! ! A44 A(12,11,13) 115.2789 calculate D2E/DX2 analytically ! ! A45 A(12,11,14) 119.9908 calculate D2E/DX2 analytically ! ! A46 A(13,11,14) 120.0091 calculate D2E/DX2 analytically ! ! A47 A(1,14,11) 109.9422 calculate D2E/DX2 analytically ! ! A48 A(2,14,3) 43.7487 calculate D2E/DX2 analytically ! ! A49 A(2,14,4) 47.9715 calculate D2E/DX2 analytically ! ! A50 A(2,14,11) 134.5275 calculate D2E/DX2 analytically ! ! A51 A(2,14,15) 76.1696 calculate D2E/DX2 analytically ! ! A52 A(2,14,16) 79.0454 calculate D2E/DX2 analytically ! ! A53 A(3,14,4) 49.9633 calculate D2E/DX2 analytically ! ! A54 A(3,14,11) 98.6407 calculate D2E/DX2 analytically ! ! A55 A(3,14,15) 117.8658 calculate D2E/DX2 analytically ! ! A56 A(3,14,16) 73.746 calculate D2E/DX2 analytically ! ! A57 A(4,14,11) 90.1545 calculate D2E/DX2 analytically ! ! A58 A(4,14,15) 81.1752 calculate D2E/DX2 analytically ! ! A59 A(4,14,16) 120.1886 calculate D2E/DX2 analytically ! ! A60 A(11,14,15) 120.0089 calculate D2E/DX2 analytically ! ! A61 A(11,14,16) 119.9906 calculate D2E/DX2 analytically ! ! A62 A(15,14,16) 115.2784 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -0.644 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 169.0938 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 155.643 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -34.6192 calculate D2E/DX2 analytically ! ! D5 D(15,1,4,5) -84.3818 calculate D2E/DX2 analytically ! ! D6 D(15,1,4,6) 85.356 calculate D2E/DX2 analytically ! ! D7 D(16,1,4,5) -113.384 calculate D2E/DX2 analytically ! ! D8 D(16,1,4,6) 56.3538 calculate D2E/DX2 analytically ! ! D9 D(1,4,6,7) -169.8621 calculate D2E/DX2 analytically ! ! D10 D(1,4,6,8) 0.0011 calculate D2E/DX2 analytically ! ! D11 D(1,4,6,11) -41.7866 calculate D2E/DX2 analytically ! ! D12 D(5,4,6,7) 0.0006 calculate D2E/DX2 analytically ! ! D13 D(5,4,6,8) 169.8638 calculate D2E/DX2 analytically ! ! D14 D(5,4,6,11) 128.0761 calculate D2E/DX2 analytically ! ! D15 D(14,4,6,7) -128.0752 calculate D2E/DX2 analytically ! ! D16 D(14,4,6,8) 41.7881 calculate D2E/DX2 analytically ! ! D17 D(14,4,6,11) 0.0003 calculate D2E/DX2 analytically ! ! D18 D(5,4,14,2) 75.2792 calculate D2E/DX2 analytically ! ! D19 D(5,4,14,3) 134.4212 calculate D2E/DX2 analytically ! ! D20 D(5,4,14,11) -124.3948 calculate D2E/DX2 analytically ! ! D21 D(5,4,14,15) -4.0163 calculate D2E/DX2 analytically ! ! D22 D(5,4,14,16) 110.1646 calculate D2E/DX2 analytically ! ! D23 D(6,4,14,2) -160.3266 calculate D2E/DX2 analytically ! ! D24 D(6,4,14,3) -101.1847 calculate D2E/DX2 analytically ! ! D25 D(6,4,14,11) -0.0007 calculate D2E/DX2 analytically ! ! D26 D(6,4,14,15) 120.3778 calculate D2E/DX2 analytically ! ! D27 D(6,4,14,16) -125.4413 calculate D2E/DX2 analytically ! ! D28 D(4,6,8,9) -169.092 calculate D2E/DX2 analytically ! ! D29 D(4,6,8,10) 34.6186 calculate D2E/DX2 analytically ! ! D30 D(4,6,8,12) -56.354 calculate D2E/DX2 analytically ! ! D31 D(4,6,8,13) -85.357 calculate D2E/DX2 analytically ! ! D32 D(7,6,8,9) 0.6462 calculate D2E/DX2 analytically ! ! D33 D(7,6,8,10) -155.6431 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,12) 113.3842 calculate D2E/DX2 analytically ! ! D35 D(7,6,8,13) 84.3813 calculate D2E/DX2 analytically ! ! D36 D(4,6,11,9) 160.3268 calculate D2E/DX2 analytically ! ! D37 D(4,6,11,10) 101.1847 calculate D2E/DX2 analytically ! ! D38 D(4,6,11,12) 125.4399 calculate D2E/DX2 analytically ! ! D39 D(4,6,11,13) -120.3798 calculate D2E/DX2 analytically ! ! D40 D(4,6,11,14) -0.0007 calculate D2E/DX2 analytically ! ! D41 D(7,6,11,9) -75.2793 calculate D2E/DX2 analytically ! ! D42 D(7,6,11,10) -134.4214 calculate D2E/DX2 analytically ! ! D43 D(7,6,11,12) -110.1662 calculate D2E/DX2 analytically ! ! D44 D(7,6,11,13) 4.0141 calculate D2E/DX2 analytically ! ! D45 D(7,6,11,14) 124.3933 calculate D2E/DX2 analytically ! ! D46 D(6,11,14,1) 23.2939 calculate D2E/DX2 analytically ! ! D47 D(6,11,14,2) 20.5359 calculate D2E/DX2 analytically ! ! D48 D(6,11,14,3) 49.4394 calculate D2E/DX2 analytically ! ! D49 D(6,11,14,4) 0.0003 calculate D2E/DX2 analytically ! ! D50 D(6,11,14,15) -79.8857 calculate D2E/DX2 analytically ! ! D51 D(6,11,14,16) 125.6016 calculate D2E/DX2 analytically ! ! D52 D(8,11,14,1) 0.0011 calculate D2E/DX2 analytically ! ! D53 D(8,11,14,2) -2.757 calculate D2E/DX2 analytically ! ! D54 D(8,11,14,3) 26.1466 calculate D2E/DX2 analytically ! ! D55 D(8,11,14,4) -23.2925 calculate D2E/DX2 analytically ! ! D56 D(8,11,14,15) -103.1786 calculate D2E/DX2 analytically ! ! D57 D(8,11,14,16) 102.3088 calculate D2E/DX2 analytically ! ! D58 D(9,11,14,1) 2.7603 calculate D2E/DX2 analytically ! ! D59 D(9,11,14,2) 0.0023 calculate D2E/DX2 analytically ! ! D60 D(9,11,14,3) 28.9058 calculate D2E/DX2 analytically ! ! D61 D(9,11,14,4) -20.5333 calculate D2E/DX2 analytically ! ! D62 D(9,11,14,15) -100.4193 calculate D2E/DX2 analytically ! ! D63 D(9,11,14,16) 105.068 calculate D2E/DX2 analytically ! ! D64 D(10,11,14,1) -26.1446 calculate D2E/DX2 analytically ! ! D65 D(10,11,14,2) -28.9026 calculate D2E/DX2 analytically ! ! D66 D(10,11,14,3) 0.001 calculate D2E/DX2 analytically ! ! D67 D(10,11,14,4) -49.4381 calculate D2E/DX2 analytically ! ! D68 D(10,11,14,15) -129.3242 calculate D2E/DX2 analytically ! ! D69 D(10,11,14,16) 76.1632 calculate D2E/DX2 analytically ! ! D70 D(12,11,14,1) -102.3083 calculate D2E/DX2 analytically ! ! D71 D(12,11,14,2) -105.0664 calculate D2E/DX2 analytically ! ! D72 D(12,11,14,3) -76.1628 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,4) -125.6019 calculate D2E/DX2 analytically ! ! D74 D(12,11,14,15) 154.512 calculate D2E/DX2 analytically ! ! D75 D(12,11,14,16) -0.0006 calculate D2E/DX2 analytically ! ! D76 D(13,11,14,1) 103.1766 calculate D2E/DX2 analytically ! ! D77 D(13,11,14,2) 100.4185 calculate D2E/DX2 analytically ! ! D78 D(13,11,14,3) 129.3221 calculate D2E/DX2 analytically ! ! D79 D(13,11,14,4) 79.883 calculate D2E/DX2 analytically ! ! D80 D(13,11,14,15) -0.0031 calculate D2E/DX2 analytically ! ! D81 D(13,11,14,16) -154.5157 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 -0.383690 1.414253 0.512295 2 1 0 -0.272181 2.498198 0.370246 3 1 0 -0.089401 1.047329 1.507505 4 6 0 -1.255057 0.698751 -0.286652 5 1 0 -1.843044 1.222708 -1.057234 6 6 0 -1.255069 -0.698724 -0.286659 7 1 0 -1.843058 -1.222661 -1.057254 8 6 0 -0.383734 -1.414251 0.512294 9 1 0 -0.272218 -2.498191 0.370219 10 1 0 -0.089445 -1.047343 1.507514 11 6 0 1.455975 -0.691471 -0.252077 12 1 0 2.000786 -1.241420 0.529724 13 1 0 1.300675 -1.241447 -1.191547 14 6 0 1.455973 0.691445 -0.252087 15 1 0 1.300720 1.241405 -1.191576 16 1 0 2.000776 1.241404 0.529716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098885 0.000000 3 H 1.100764 1.852508 0.000000 4 C 1.381861 2.153037 2.167778 0.000000 5 H 2.151703 2.476325 3.111898 1.101842 0.000000 6 C 2.421219 3.408505 2.761613 1.397476 2.152069 7 H 3.398022 4.283713 3.847876 2.152068 2.445368 8 C 2.828505 3.916616 2.671415 2.421219 3.398023 9 H 3.916610 4.996389 3.727942 3.408503 4.283714 10 H 2.671423 3.727953 2.094673 2.761617 3.847879 11 C 2.898743 3.680733 2.916804 3.046902 3.898190 12 H 3.569121 4.379104 3.250125 3.877015 4.833776 13 H 3.576717 4.347184 3.802064 3.333912 3.996632 14 C 2.119219 2.576464 2.368754 2.711260 3.437152 15 H 2.402143 2.548104 3.042227 2.765024 3.146689 16 H 2.390786 2.602171 2.315724 3.400202 4.158571 6 7 8 9 10 6 C 0.000000 7 H 1.101842 0.000000 8 C 1.381858 2.151701 0.000000 9 H 2.153036 2.476327 1.098884 0.000000 10 H 2.167780 3.111901 1.100767 1.852512 0.000000 11 C 2.711274 3.437163 2.119246 2.576459 2.368782 12 H 3.400234 4.158603 2.390838 2.602203 2.315772 13 H 2.764995 3.146655 2.402117 2.548041 3.042209 14 C 3.046886 3.898166 2.898751 3.680718 2.916830 15 H 3.333922 3.996624 3.576740 4.347173 3.802106 16 H 3.876995 4.833750 3.569131 4.379099 3.250150 11 12 13 14 15 11 C 0.000000 12 H 1.100216 0.000000 13 H 1.099634 1.858206 0.000000 14 C 1.382917 2.154998 2.154710 0.000000 15 H 2.154709 3.101191 2.482852 1.099636 0.000000 16 H 2.154997 2.482824 3.101199 1.100218 1.858205 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.383690 1.414253 0.512295 2 1 0 -0.272181 2.498198 0.370246 3 1 0 -0.089401 1.047329 1.507505 4 6 0 -1.255057 0.698751 -0.286652 5 1 0 -1.843044 1.222708 -1.057234 6 6 0 -1.255069 -0.698724 -0.286659 7 1 0 -1.843058 -1.222661 -1.057254 8 6 0 -0.383734 -1.414251 0.512294 9 1 0 -0.272218 -2.498191 0.370219 10 1 0 -0.089445 -1.047343 1.507513 11 6 0 1.455975 -0.691471 -0.252077 12 1 0 2.000786 -1.241420 0.529724 13 1 0 1.300675 -1.241447 -1.191547 14 6 0 1.455973 0.691445 -0.252087 15 1 0 1.300720 1.241405 -1.191576 16 1 0 2.000776 1.241404 0.529716 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764003 3.8584304 2.4541832 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1999747277 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the checkpoint file: \\icfs7.cc.ic.ac.uk\byl109\Comp Lab Module 3\Optfreq cis-but eth_ts_bernyam1.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111654645092 A.U. after 2 cycles Convg = 0.5079D-09 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.32D-09 Max=1.36D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36476 -1.17080 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169132 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.897616 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.890073 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165125 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878539 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165124 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878540 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169135 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897616 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890072 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212140 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895379 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891997 0.000000 0.000000 0.000000 14 C 0.000000 4.212134 0.000000 0.000000 15 H 0.000000 0.000000 0.891997 0.000000 16 H 0.000000 0.000000 0.000000 0.895380 Mulliken atomic charges: 1 1 C -0.169132 2 H 0.102384 3 H 0.109927 4 C -0.165125 5 H 0.121461 6 C -0.165124 7 H 0.121460 8 C -0.169135 9 H 0.102384 10 H 0.109928 11 C -0.212140 12 H 0.104621 13 H 0.108003 14 C -0.212134 15 H 0.108003 16 H 0.104620 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043178 4 C -0.043664 6 C -0.043664 8 C 0.043177 11 C 0.000484 14 C 0.000488 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.032806 2 H 0.067330 3 H 0.044895 4 C -0.168942 5 H 0.101528 6 C -0.168940 7 H 0.101526 8 C -0.032809 9 H 0.067329 10 H 0.044897 11 C -0.129078 12 H 0.064622 13 H 0.052430 14 C -0.129068 15 H 0.052428 16 H 0.064619 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079419 2 H 0.000000 3 H 0.000000 4 C -0.067414 5 H 0.000000 6 C -0.067413 7 H 0.000000 8 C 0.079417 9 H 0.000000 10 H 0.000000 11 C -0.012026 12 H 0.000000 13 H 0.000000 14 C -0.012021 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= 0.0000 Z= 0.1266 Tot= 0.5605 N-N= 1.421999747277D+02 E-N=-2.403675829736D+02 KE=-2.140089450338D+01 Exact polarizability: 66.763 0.000 74.361 8.391 0.000 41.027 Approx polarizability: 55.348 0.000 63.270 7.300 0.000 28.363 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 --- -956.2989 -1.6760 -0.0987 -0.0141 -0.0032 1.0548 Low frequencies --- 1.4836 147.2238 246.6279 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -956.2989 147.2238 246.6279 Red. masses -- 6.2256 1.9526 4.8568 Frc consts -- 3.3544 0.0249 0.1741 IR Inten -- 5.6235 0.2693 0.3399 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.09 -0.08 0.05 -0.04 0.06 0.25 -0.16 -0.09 2 1 0.08 -0.05 -0.05 0.04 -0.03 0.14 0.25 -0.15 -0.06 3 1 -0.27 0.08 0.16 0.11 -0.12 0.02 0.07 -0.14 -0.02 4 6 -0.03 -0.09 -0.04 0.00 0.02 0.05 0.12 -0.08 -0.05 5 1 -0.12 0.05 0.13 -0.02 0.08 0.11 0.22 -0.03 -0.09 6 6 -0.03 0.09 -0.04 0.00 0.02 -0.05 -0.12 -0.08 0.05 7 1 -0.12 -0.05 0.13 0.02 0.08 -0.11 -0.22 -0.03 0.09 8 6 0.31 0.09 -0.08 -0.05 -0.04 -0.06 -0.25 -0.16 0.09 9 1 0.08 0.05 -0.05 -0.04 -0.03 -0.14 -0.25 -0.15 0.06 10 1 -0.27 -0.08 0.16 -0.11 -0.12 -0.02 -0.07 -0.14 0.02 11 6 -0.29 -0.13 0.12 0.06 0.02 0.17 -0.03 0.23 -0.03 12 1 0.21 0.06 -0.09 0.02 0.26 0.37 -0.14 0.15 -0.03 13 1 0.22 0.06 -0.09 0.21 -0.23 0.29 -0.20 0.27 -0.02 14 6 -0.29 0.13 0.12 -0.06 0.02 -0.17 0.03 0.23 0.03 15 1 0.22 -0.06 -0.09 -0.21 -0.23 -0.29 0.19 0.27 0.02 16 1 0.21 -0.06 -0.09 -0.02 0.26 -0.37 0.14 0.15 0.03 4 5 6 A A A Frequencies -- 272.3923 389.6278 422.1115 Red. masses -- 2.8225 2.8256 2.0646 Frc consts -- 0.1234 0.2527 0.2167 IR Inten -- 0.4650 0.0431 2.4983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.16 -0.01 0.24 -0.05 0.04 0.00 -0.05 2 1 -0.05 -0.01 0.29 -0.08 0.21 -0.33 -0.09 0.01 -0.07 3 1 -0.12 -0.12 0.14 0.01 0.47 0.02 0.28 0.02 -0.12 4 6 0.17 0.00 -0.08 0.10 0.00 0.06 -0.11 -0.03 0.12 5 1 0.38 0.02 -0.23 0.11 -0.12 -0.04 -0.39 0.00 0.35 6 6 0.17 0.00 -0.08 0.10 0.00 0.06 0.11 -0.03 -0.12 7 1 0.38 -0.02 -0.23 0.11 0.12 -0.04 0.39 0.00 -0.35 8 6 -0.03 0.03 0.16 -0.01 -0.24 -0.05 -0.04 0.00 0.05 9 1 -0.05 0.01 0.29 -0.08 -0.21 -0.33 0.09 0.01 0.07 10 1 -0.12 0.12 0.14 0.01 -0.47 0.02 -0.28 0.02 0.12 11 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 -0.12 0.02 0.02 12 1 -0.03 -0.01 -0.14 -0.07 0.01 0.01 -0.17 -0.04 0.02 13 1 -0.25 0.00 -0.06 -0.05 0.01 0.00 -0.20 0.05 0.02 14 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 0.12 0.02 -0.02 15 1 -0.25 0.00 -0.06 -0.05 -0.01 0.00 0.20 0.05 -0.02 16 1 -0.03 0.01 -0.14 -0.07 -0.01 0.01 0.17 -0.04 -0.02 7 8 9 A A A Frequencies -- 505.9886 629.6321 685.4561 Red. masses -- 3.5558 2.0822 1.0990 Frc consts -- 0.5364 0.4863 0.3042 IR Inten -- 0.8478 0.5529 1.2978 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 -0.08 0.02 0.07 0.07 0.00 0.00 0.01 2 1 0.15 -0.01 -0.24 -0.13 0.05 -0.31 0.00 0.00 0.05 3 1 0.02 0.18 0.02 0.08 0.48 0.19 -0.01 -0.03 0.01 4 6 -0.07 0.02 0.09 0.11 -0.11 0.12 0.01 0.00 0.02 5 1 -0.25 0.07 0.25 0.24 -0.03 0.06 0.03 0.00 0.00 6 6 0.07 0.02 -0.09 -0.11 -0.11 -0.12 0.01 0.00 0.02 7 1 0.25 0.07 -0.25 -0.24 -0.03 -0.06 0.03 0.00 0.00 8 6 -0.13 0.00 0.08 -0.02 0.07 -0.07 0.00 0.00 0.01 9 1 -0.15 -0.01 0.24 0.13 0.05 0.31 0.00 0.00 0.05 10 1 -0.02 0.18 -0.02 -0.08 0.48 -0.19 -0.01 0.03 0.01 11 6 0.26 -0.04 -0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 12 1 0.24 -0.03 -0.11 -0.03 0.01 0.03 -0.38 0.11 0.29 13 1 0.24 -0.02 -0.10 0.03 -0.01 0.00 0.48 -0.11 -0.06 14 6 -0.26 -0.04 0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 15 1 -0.24 -0.02 0.10 -0.03 -0.01 0.00 0.48 0.11 -0.06 16 1 -0.24 -0.03 0.11 0.03 0.01 -0.03 -0.38 -0.11 0.29 10 11 12 A A A Frequencies -- 729.4930 816.7632 876.3417 Red. masses -- 1.1438 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2692 0.3665 0.3664 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 -0.02 -0.04 0.03 0.00 0.00 0.00 2 1 0.35 -0.11 -0.30 0.44 -0.13 -0.30 0.01 0.00 -0.02 3 1 -0.25 0.14 0.15 -0.36 0.12 0.18 0.04 0.01 -0.01 4 6 -0.05 0.00 0.04 -0.07 0.02 0.02 -0.01 0.00 0.00 5 1 0.31 -0.03 -0.26 0.04 0.01 -0.07 0.03 0.00 -0.03 6 6 -0.05 0.00 0.04 0.07 0.02 -0.02 -0.01 0.00 0.00 7 1 0.31 0.03 -0.26 -0.04 0.01 0.07 0.03 0.00 -0.03 8 6 0.00 0.03 0.02 0.02 -0.04 -0.03 0.00 0.00 0.00 9 1 0.35 0.11 -0.30 -0.44 -0.13 0.30 0.01 0.00 -0.02 10 1 -0.25 -0.14 0.15 0.36 0.12 -0.18 0.04 -0.01 -0.01 11 6 0.02 0.00 -0.02 -0.04 0.01 0.02 -0.01 0.00 -0.02 12 1 0.00 -0.02 -0.02 -0.04 0.03 0.04 0.23 0.42 0.13 13 1 -0.01 0.01 -0.02 -0.04 -0.02 0.04 -0.09 -0.42 0.26 14 6 0.02 0.00 -0.02 0.04 0.01 -0.02 -0.01 0.00 -0.02 15 1 -0.01 -0.01 -0.02 0.04 -0.02 -0.04 -0.09 0.42 0.26 16 1 0.00 0.02 -0.02 0.04 0.03 -0.04 0.23 -0.42 0.13 13 14 15 A A A Frequencies -- 916.1880 923.2201 938.4597 Red. masses -- 1.2153 1.1520 1.0718 Frc consts -- 0.6011 0.5785 0.5561 IR Inten -- 2.2756 29.2262 0.9504 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.04 -0.02 0.01 0.03 0.00 0.00 0.01 2 1 0.32 -0.05 -0.02 0.37 -0.05 -0.13 -0.01 0.01 0.03 3 1 0.34 -0.20 -0.20 -0.25 0.01 0.09 -0.06 0.00 0.02 4 6 0.01 0.03 0.02 0.05 0.01 -0.05 0.01 0.00 0.01 5 1 0.08 -0.02 -0.06 -0.38 0.05 0.32 0.01 0.02 0.03 6 6 0.01 -0.03 0.02 0.05 -0.01 -0.05 -0.01 0.00 -0.01 7 1 0.08 0.02 -0.06 -0.38 -0.05 0.32 -0.01 0.02 -0.03 8 6 0.03 0.01 -0.04 -0.02 -0.01 0.03 0.00 0.00 -0.01 9 1 0.32 0.05 -0.02 0.37 0.05 -0.13 0.01 0.01 -0.03 10 1 0.34 0.20 -0.20 -0.25 -0.01 0.09 0.06 0.00 -0.02 11 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.02 0.00 0.05 12 1 -0.29 -0.05 0.13 -0.08 0.01 0.05 0.42 0.03 -0.22 13 1 -0.27 0.00 0.09 -0.09 -0.04 0.03 -0.49 -0.04 0.14 14 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.02 0.00 -0.05 15 1 -0.27 0.00 0.09 -0.09 0.04 0.03 0.49 -0.04 -0.14 16 1 -0.28 0.05 0.13 -0.08 -0.01 0.05 -0.42 0.03 0.22 16 17 18 A A A Frequencies -- 984.3530 992.5096 1046.3863 Red. masses -- 1.4585 1.2844 1.0831 Frc consts -- 0.8326 0.7454 0.6987 IR Inten -- 4.6412 2.4797 1.3734 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 0.01 0.09 -0.04 0.03 0.00 -0.01 2 1 -0.15 0.02 0.06 0.26 0.11 0.42 -0.27 0.06 0.16 3 1 0.17 -0.02 -0.07 -0.29 -0.29 -0.06 -0.36 0.10 0.15 4 6 -0.11 0.02 0.08 -0.03 0.03 0.02 -0.01 0.00 0.00 5 1 0.49 -0.05 -0.42 0.02 -0.13 -0.12 -0.04 -0.02 0.01 6 6 0.11 0.02 -0.08 -0.03 -0.03 0.02 0.01 0.00 0.00 7 1 -0.49 -0.05 0.42 0.02 0.13 -0.12 0.04 -0.02 -0.01 8 6 -0.02 -0.01 0.02 0.01 -0.09 -0.04 -0.03 0.00 0.01 9 1 0.15 0.02 -0.06 0.26 -0.11 0.42 0.27 0.06 -0.16 10 1 -0.17 -0.02 0.07 -0.29 0.29 -0.06 0.36 0.10 -0.15 11 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 -0.03 12 1 -0.01 -0.02 0.00 0.12 0.03 -0.06 -0.32 -0.07 0.17 13 1 -0.04 0.00 0.00 0.07 0.01 -0.03 -0.26 -0.12 0.11 14 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.03 15 1 0.04 0.00 0.00 0.07 -0.01 -0.03 0.26 -0.12 -0.11 16 1 0.01 -0.02 0.00 0.12 -0.03 -0.06 0.32 -0.07 -0.17 19 20 21 A A A Frequencies -- 1088.5049 1100.6214 1101.1106 Red. masses -- 1.5752 1.2070 1.3600 Frc consts -- 1.0996 0.8615 0.9715 IR Inten -- 0.1023 35.2437 0.0475 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 -0.05 -0.06 0.02 0.04 -0.05 0.06 0.02 2 1 0.21 0.11 0.36 0.26 -0.04 -0.12 0.38 0.00 0.01 3 1 -0.37 -0.22 -0.02 0.33 -0.05 -0.10 0.24 -0.19 -0.15 4 6 0.01 -0.06 0.08 0.00 0.01 -0.02 0.02 -0.04 0.02 5 1 0.01 -0.21 -0.02 -0.01 0.05 0.01 0.00 -0.14 -0.04 6 6 -0.01 -0.06 -0.08 0.00 -0.01 -0.02 -0.02 -0.04 -0.02 7 1 -0.01 -0.21 0.02 -0.01 -0.05 0.01 0.00 -0.14 0.04 8 6 -0.04 0.09 0.05 -0.06 -0.02 0.04 0.05 0.06 -0.02 9 1 -0.21 0.11 -0.36 0.27 0.04 -0.12 -0.38 0.00 -0.02 10 1 0.37 -0.22 0.02 0.34 0.05 -0.11 -0.24 -0.18 0.15 11 6 -0.04 -0.01 0.01 -0.04 0.00 0.02 0.08 0.01 -0.02 12 1 0.12 0.04 -0.06 0.31 0.09 -0.15 -0.27 -0.10 0.13 13 1 0.20 0.01 -0.04 0.35 0.11 -0.11 -0.30 -0.04 0.07 14 6 0.04 -0.01 -0.01 -0.04 0.00 0.02 -0.08 0.01 0.02 15 1 -0.20 0.01 0.04 0.35 -0.11 -0.11 0.31 -0.04 -0.08 16 1 -0.12 0.04 0.06 0.31 -0.09 -0.15 0.28 -0.10 -0.13 22 23 24 A A A Frequencies -- 1170.6368 1208.3190 1268.0147 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1933 1.0294 1.1077 IR Inten -- 0.0806 0.2402 0.4084 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 0.05 0.01 -0.05 0.00 -0.06 2 1 -0.01 0.00 0.02 0.04 0.06 0.11 0.00 -0.01 -0.05 3 1 -0.07 0.03 0.03 0.01 0.10 0.03 -0.12 -0.18 -0.10 4 6 0.00 0.00 0.00 -0.05 0.05 -0.03 0.01 -0.04 0.02 5 1 -0.01 0.00 0.00 0.22 0.62 0.16 0.26 0.56 0.22 6 6 0.00 0.00 0.00 -0.05 -0.05 -0.03 -0.01 -0.04 -0.02 7 1 0.01 0.00 0.00 0.22 -0.62 0.16 -0.26 0.56 -0.22 8 6 -0.01 0.00 0.00 0.02 -0.05 0.01 0.05 0.00 0.06 9 1 0.01 0.00 -0.02 0.04 -0.06 0.11 0.00 -0.01 0.05 10 1 0.07 0.03 -0.03 0.01 -0.10 0.03 0.12 -0.18 0.10 11 6 0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 12 1 -0.13 -0.47 -0.10 -0.04 -0.01 0.02 -0.05 -0.02 0.02 13 1 0.03 0.45 -0.15 -0.03 -0.01 0.01 -0.01 0.00 0.00 14 6 -0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 15 1 -0.03 0.45 0.15 -0.03 0.01 0.01 0.01 0.00 0.00 16 1 0.13 -0.47 0.10 -0.04 0.01 0.02 0.05 -0.02 -0.02 25 26 27 A A A Frequencies -- 1353.6905 1370.8619 1393.0699 Red. masses -- 1.1965 1.2489 1.1026 Frc consts -- 1.2918 1.3828 1.2607 IR Inten -- 0.0219 0.4080 0.7292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.04 0.04 0.00 0.04 -0.02 -0.02 -0.03 2 1 -0.10 -0.03 -0.11 0.08 0.04 0.22 0.22 0.03 0.40 3 1 -0.16 -0.19 -0.06 0.15 0.36 0.14 0.13 0.40 0.10 4 6 0.04 -0.02 0.04 -0.05 0.05 -0.05 -0.03 -0.03 -0.03 5 1 0.09 0.13 0.10 -0.14 -0.18 -0.13 0.03 0.13 0.03 6 6 0.04 0.02 0.04 -0.05 -0.05 -0.05 0.03 -0.03 0.03 7 1 0.09 -0.13 0.10 -0.14 0.18 -0.13 -0.03 0.13 -0.03 8 6 -0.02 0.02 -0.04 0.04 0.00 0.04 0.02 -0.02 0.03 9 1 -0.10 0.03 -0.11 0.08 -0.04 0.22 -0.22 0.03 -0.40 10 1 -0.16 0.19 -0.06 0.15 -0.36 0.14 -0.13 0.40 -0.10 11 6 -0.01 0.06 0.00 0.01 0.02 -0.01 0.00 -0.03 0.00 12 1 0.08 0.39 0.16 -0.02 0.25 0.17 0.02 0.17 0.12 13 1 -0.07 0.39 -0.17 -0.11 0.26 -0.12 -0.07 0.16 -0.09 14 6 -0.01 -0.06 0.00 0.01 -0.02 -0.01 0.00 -0.03 0.00 15 1 -0.07 -0.39 -0.17 -0.11 -0.26 -0.12 0.07 0.16 0.09 16 1 0.08 -0.39 0.16 -0.02 -0.25 0.17 -0.02 0.17 -0.12 28 29 30 A A A Frequencies -- 1395.5991 1484.0972 1540.6010 Red. masses -- 1.1157 1.8384 3.7962 Frc consts -- 1.2803 2.3856 5.3086 IR Inten -- 0.2952 0.9726 3.6779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.08 0.08 0.11 0.06 -0.04 -0.01 2 1 0.10 0.01 0.17 -0.20 0.03 -0.43 -0.21 0.00 -0.09 3 1 0.08 0.17 0.04 -0.03 -0.42 -0.07 -0.19 0.02 0.08 4 6 -0.01 -0.01 -0.02 -0.06 0.07 -0.05 0.01 0.20 0.01 5 1 0.02 0.06 0.02 -0.09 -0.07 -0.12 -0.12 -0.05 -0.06 6 6 0.01 -0.01 0.02 -0.06 -0.07 -0.05 0.01 -0.20 0.01 7 1 -0.02 0.06 -0.02 -0.09 0.07 -0.12 -0.12 0.05 -0.06 8 6 0.01 -0.01 0.01 0.08 -0.08 0.11 0.06 0.04 -0.01 9 1 -0.10 0.01 -0.17 -0.20 -0.03 -0.43 -0.21 0.00 -0.09 10 1 -0.08 0.17 -0.04 -0.03 0.42 -0.07 -0.19 -0.02 0.08 11 6 -0.01 0.06 0.00 0.02 -0.05 -0.01 -0.06 0.28 0.02 12 1 -0.03 -0.36 -0.27 -0.05 0.04 0.10 0.08 -0.11 -0.33 13 1 0.16 -0.37 0.22 -0.08 0.04 -0.04 0.28 -0.12 0.18 14 6 0.01 0.06 0.00 0.02 0.05 -0.01 -0.06 -0.28 0.02 15 1 -0.16 -0.37 -0.22 -0.08 -0.04 -0.04 0.28 0.12 0.18 16 1 0.03 -0.36 0.27 -0.05 -0.04 0.10 0.08 0.11 -0.33 31 32 33 A A A Frequencies -- 1689.7306 1720.4427 3144.6686 Red. masses -- 6.6525 8.8677 1.0978 Frc consts -- 11.1910 15.4647 6.3964 IR Inten -- 3.8895 0.0623 0.0033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.19 -0.20 -0.09 -0.15 -0.12 0.00 0.01 -0.01 2 1 0.04 -0.16 0.16 -0.08 -0.10 -0.03 -0.01 -0.09 0.01 3 1 -0.06 0.21 -0.09 -0.12 0.18 0.01 0.05 -0.06 0.17 4 6 0.23 0.21 0.22 0.13 0.43 0.12 0.00 0.00 0.00 5 1 -0.05 -0.36 0.01 -0.07 0.00 0.01 -0.05 0.04 -0.06 6 6 -0.23 0.21 -0.22 0.13 -0.43 0.12 0.00 0.00 0.00 7 1 0.05 -0.36 -0.01 -0.07 0.00 0.01 0.05 0.04 0.06 8 6 0.19 -0.19 0.20 -0.09 0.15 -0.12 0.00 0.01 0.01 9 1 -0.04 -0.16 -0.16 -0.08 0.10 -0.03 0.01 -0.09 -0.01 10 1 0.06 0.21 0.09 -0.12 -0.18 0.01 -0.05 -0.06 -0.17 11 6 0.01 0.01 -0.01 -0.02 -0.31 0.01 -0.02 0.00 -0.06 12 1 -0.05 -0.02 0.02 0.13 0.03 0.14 0.25 -0.26 0.34 13 1 -0.01 -0.01 0.01 -0.03 0.03 -0.18 0.06 0.24 0.38 14 6 -0.01 0.01 0.01 -0.02 0.31 0.01 0.02 0.00 0.06 15 1 0.01 -0.01 -0.01 -0.03 -0.03 -0.18 -0.06 0.24 -0.38 16 1 0.05 -0.02 -0.02 0.13 -0.03 0.14 -0.25 -0.26 -0.34 34 35 36 A A A Frequencies -- 3149.1925 3150.6625 3174.2080 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3911 6.3833 6.5811 IR Inten -- 3.0283 0.7811 7.6427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.04 -0.01 0.03 -0.04 0.00 0.00 0.00 2 1 -0.04 -0.30 0.02 -0.04 -0.28 0.02 0.01 0.05 -0.01 3 1 0.16 -0.18 0.52 0.14 -0.16 0.46 0.00 0.00 -0.01 4 6 0.01 -0.01 0.01 0.01 -0.01 0.02 0.00 0.00 0.00 5 1 -0.14 0.13 -0.18 -0.19 0.17 -0.24 0.03 -0.03 0.04 6 6 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 7 1 -0.14 -0.13 -0.18 0.19 0.17 0.24 0.04 0.03 0.05 8 6 -0.01 -0.04 -0.04 0.01 0.03 0.04 0.00 0.00 0.00 9 1 -0.04 0.30 0.02 0.04 -0.28 -0.02 0.01 -0.05 -0.01 10 1 0.16 0.18 0.53 -0.14 -0.16 -0.45 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 -0.01 0.06 12 1 -0.02 0.03 -0.03 -0.08 0.09 -0.11 -0.28 0.30 -0.40 13 1 0.00 -0.02 -0.02 -0.02 -0.08 -0.12 -0.05 -0.22 -0.33 14 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 0.01 0.06 15 1 0.00 0.02 -0.02 0.02 -0.08 0.12 -0.05 0.22 -0.33 16 1 -0.02 -0.03 -0.04 0.08 0.09 0.11 -0.28 -0.30 -0.40 37 38 39 A A A Frequencies -- 3174.5976 3183.4626 3187.2315 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4429 6.4834 6.2885 IR Inten -- 12.3743 42.2148 18.2818 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 0.00 2 1 -0.03 -0.21 0.02 -0.01 -0.09 0.00 0.01 0.07 -0.01 3 1 0.08 -0.08 0.25 0.07 -0.07 0.22 0.02 -0.03 0.06 4 6 -0.03 0.02 -0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 5 1 0.33 -0.29 0.42 0.35 -0.31 0.45 0.04 -0.04 0.06 6 6 0.03 0.02 0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 7 1 -0.33 -0.29 -0.42 0.35 0.31 0.45 0.04 0.04 0.06 8 6 0.01 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 9 1 0.03 -0.21 -0.02 -0.01 0.09 0.00 0.01 -0.07 -0.01 10 1 -0.08 -0.08 -0.25 0.07 0.07 0.22 0.02 0.03 0.06 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.02 12 1 0.00 0.00 0.00 0.05 -0.05 0.07 -0.19 0.18 -0.29 13 1 0.00 -0.01 -0.03 -0.01 -0.02 -0.04 0.09 0.28 0.49 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.02 15 1 0.00 -0.01 0.02 -0.01 0.02 -0.04 0.09 -0.28 0.49 16 1 0.00 0.00 0.00 0.05 0.05 0.07 -0.19 -0.18 -0.29 40 41 42 A A A Frequencies -- 3195.9090 3197.8728 3198.5650 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3292 6.3562 6.3320 IR Inten -- 2.1487 4.4114 40.7471 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.02 -0.01 -0.04 -0.02 0.01 0.02 0.01 2 1 0.05 0.46 -0.07 0.06 0.61 -0.09 -0.04 -0.37 0.05 3 1 0.07 -0.11 0.25 0.08 -0.13 0.29 -0.06 0.09 -0.21 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.01 0.02 -0.02 0.02 -0.03 -0.02 0.02 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 0.02 0.02 0.03 8 6 0.01 -0.03 0.02 -0.01 0.04 -0.02 -0.01 0.02 -0.01 9 1 -0.05 0.46 0.07 0.06 -0.61 -0.09 0.04 -0.37 -0.05 10 1 -0.07 -0.11 -0.25 0.08 0.12 0.29 0.06 0.09 0.21 11 6 -0.01 0.03 0.01 0.00 0.01 0.00 -0.01 0.03 0.00 12 1 0.14 -0.14 0.21 0.04 -0.04 0.06 0.18 -0.18 0.27 13 1 -0.05 -0.17 -0.29 -0.01 -0.03 -0.05 -0.06 -0.19 -0.34 14 6 0.01 0.03 -0.01 0.00 -0.01 0.00 0.01 0.03 0.00 15 1 0.05 -0.16 0.29 -0.01 0.03 -0.05 0.06 -0.19 0.34 16 1 -0.14 -0.14 -0.21 0.04 0.04 0.06 -0.18 -0.18 -0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.38028 467.73974 735.37345 X 0.99964 0.00000 0.02693 Y 0.00000 1.00000 0.00000 Z -0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18518 0.11778 Rotational constants (GHZ): 4.37640 3.85843 2.45418 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.9 (Joules/Mol) 88.86853 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.82 354.84 391.91 560.59 607.32 (Kelvin) 728.00 905.90 986.22 1049.58 1175.14 1260.86 1318.19 1328.31 1350.23 1416.26 1428.00 1505.51 1566.11 1583.55 1584.25 1684.28 1738.50 1824.39 1947.66 1972.36 2004.31 2007.95 2135.28 2216.58 2431.14 2475.33 4524.47 4530.98 4533.10 4566.97 4567.53 4580.29 4585.71 4598.19 4601.02 4602.02 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.989 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207851D-51 -51.682248 -119.002774 Total V=0 0.287583D+14 13.458763 30.989946 Vib (Bot) 0.527476D-64 -64.277797 -148.005097 Vib (Bot) 1 0.137838D+01 0.139368 0.320907 Vib (Bot) 2 0.792618D+00 -0.100936 -0.232414 Vib (Bot) 3 0.708629D+00 -0.149581 -0.344423 Vib (Bot) 4 0.460899D+00 -0.336394 -0.774577 Vib (Bot) 5 0.415307D+00 -0.381631 -0.878738 Vib (Bot) 6 0.323085D+00 -0.490683 -1.129838 Vib (V=0) 0.729817D+01 0.863214 1.987623 Vib (V=0) 1 0.196626D+01 0.293641 0.676134 Vib (V=0) 2 0.143715D+01 0.157501 0.362660 Vib (V=0) 3 0.136727D+01 0.135854 0.312815 Vib (V=0) 4 0.118002D+01 0.071889 0.165532 Vib (V=0) 5 0.114998D+01 0.060692 0.139748 Vib (V=0) 6 0.109530D+01 0.039534 0.091030 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134819D+06 5.129751 11.811689 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010180 0.000000839 0.000000064 2 1 -0.000001146 0.000001504 -0.000000165 3 1 0.000000148 -0.000000539 0.000001693 4 6 -0.000007352 -0.000007500 -0.000004232 5 1 -0.000000001 -0.000000140 -0.000000048 6 6 -0.000009714 0.000008441 -0.000005100 7 1 0.000000018 0.000000100 0.000000000 8 6 0.000015063 -0.000001087 0.000002593 9 1 -0.000002366 -0.000002276 0.000000723 10 1 0.000000006 -0.000000133 -0.000000861 11 6 -0.000007772 -0.000006838 0.000004225 12 1 0.000001195 -0.000000788 0.000000824 13 1 0.000002289 -0.000000364 -0.000002514 14 6 -0.000003280 0.000008798 0.000003770 15 1 -0.000000105 -0.000000082 -0.000000617 16 1 0.000002836 0.000000067 -0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015063 RMS 0.000004397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008094 RMS 0.000001244 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04359 0.00069 0.00515 0.00641 0.00649 Eigenvalues --- 0.00712 0.00931 0.01155 0.01215 0.01283 Eigenvalues --- 0.01380 0.01529 0.01561 0.01947 0.02058 Eigenvalues --- 0.02174 0.02212 0.02517 0.02988 0.03752 Eigenvalues --- 0.04012 0.04581 0.04680 0.05094 0.06794 Eigenvalues --- 0.06950 0.08290 0.09811 0.23992 0.24262 Eigenvalues --- 0.27976 0.28047 0.28147 0.28875 0.29737 Eigenvalues --- 0.30073 0.35054 0.35843 0.36902 0.47948 Eigenvalues --- 0.48028 0.68955 Eigenvectors required to have negative eigenvalues: R4 R17 R7 R20 D4 1 0.33971 0.33969 0.20144 0.20143 0.17518 D29 R6 R18 R5 R19 1 -0.17517 0.16106 0.16106 0.15427 0.15426 Angle between quadratic step and forces= 86.06 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002035 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R2 2.08014 0.00000 0.00000 0.00000 0.00000 2.08015 R3 2.61134 0.00001 0.00000 0.00000 0.00000 2.61134 R4 4.00474 0.00000 0.00000 0.00009 0.00009 4.00483 R5 4.53939 0.00000 0.00000 0.00001 0.00001 4.53940 R6 4.51793 0.00000 0.00000 0.00010 0.00010 4.51803 R7 4.86881 0.00000 0.00000 0.00010 0.00010 4.86891 R8 4.47630 0.00000 0.00000 -0.00002 -0.00002 4.47628 R9 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R10 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R11 5.12354 0.00000 0.00000 0.00012 0.00012 5.12366 R12 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R13 2.61133 0.00001 0.00000 0.00001 0.00001 2.61134 R14 5.12357 0.00000 0.00000 0.00009 0.00009 5.12366 R15 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R16 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R17 4.00479 0.00000 0.00000 0.00004 0.00004 4.00483 R18 4.51803 0.00000 0.00000 0.00000 0.00000 4.51803 R19 4.53934 0.00000 0.00000 0.00006 0.00006 4.53940 R20 4.86880 0.00000 0.00000 0.00011 0.00011 4.86891 R21 4.47635 0.00000 0.00000 -0.00007 -0.00007 4.47628 R22 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R23 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R24 2.61333 0.00001 0.00000 -0.00001 -0.00001 2.61333 R25 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R26 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 A1 2.00264 0.00000 0.00000 0.00001 0.00001 2.00265 A2 2.09439 0.00000 0.00000 0.00000 0.00000 2.09438 A3 1.47880 0.00000 0.00000 0.00001 0.00001 1.47880 A4 1.54184 0.00000 0.00000 0.00002 0.00002 1.54186 A5 2.11614 0.00000 0.00000 0.00000 0.00000 2.11615 A6 2.01511 0.00000 0.00000 -0.00005 -0.00005 2.01506 A7 1.26890 0.00000 0.00000 -0.00005 -0.00005 1.26885 A8 1.56560 0.00000 0.00000 0.00003 0.00003 1.56563 A9 2.20892 0.00000 0.00000 0.00001 0.00001 2.20893 A10 0.79625 0.00000 0.00000 -0.00001 -0.00001 0.79624 A11 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A12 2.11506 0.00000 0.00000 0.00000 0.00000 2.11507 A13 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A14 2.14575 0.00000 0.00000 0.00001 0.00001 2.14576 A15 1.56811 0.00000 0.00000 0.00000 0.00000 1.56811 A16 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A17 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A18 1.56811 0.00000 0.00000 0.00000 0.00000 1.56811 A19 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A20 2.14574 0.00000 0.00000 0.00002 0.00002 2.14576 A21 2.09439 0.00000 0.00000 -0.00001 -0.00001 2.09438 A22 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A23 2.20890 0.00000 0.00000 0.00003 0.00003 2.20893 A24 1.56560 0.00000 0.00000 0.00003 0.00003 1.56563 A25 2.00264 0.00000 0.00000 0.00000 0.00000 2.00265 A26 1.54183 0.00000 0.00000 0.00003 0.00003 1.54186 A27 1.47876 0.00000 0.00000 0.00004 0.00004 1.47880 A28 1.26890 0.00000 0.00000 -0.00005 -0.00005 1.26885 A29 2.01512 0.00000 0.00000 -0.00006 -0.00006 2.01506 A30 0.79625 0.00000 0.00000 0.00000 0.00000 0.79624 A31 0.83726 0.00000 0.00000 -0.00002 -0.00002 0.83724 A32 0.87202 0.00000 0.00000 -0.00001 -0.00001 0.87201 A33 2.09771 0.00000 0.00000 -0.00003 -0.00003 2.09768 A34 1.41674 0.00000 0.00000 0.00002 0.00002 1.41675 A35 1.57347 0.00000 0.00000 0.00001 0.00001 1.57348 A36 1.91884 0.00000 0.00000 0.00001 0.00001 1.91884 A37 0.76356 0.00000 0.00000 -0.00001 -0.00001 0.76355 A38 1.37964 0.00000 0.00000 -0.00001 -0.00001 1.37962 A39 1.32936 0.00000 0.00000 0.00002 0.00002 1.32938 A40 2.34793 0.00000 0.00000 -0.00001 -0.00001 2.34793 A41 1.28713 0.00000 0.00000 -0.00002 -0.00002 1.28711 A42 2.05709 0.00000 0.00000 0.00002 0.00002 2.05711 A43 1.72161 0.00000 0.00000 0.00000 0.00000 1.72161 A44 2.01200 0.00000 0.00000 0.00000 0.00000 2.01199 A45 2.09423 0.00000 0.00000 0.00000 0.00000 2.09424 A46 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A47 1.91885 0.00000 0.00000 -0.00001 -0.00001 1.91884 A48 0.76356 0.00000 0.00000 -0.00001 -0.00001 0.76355 A49 0.83726 0.00000 0.00000 -0.00002 -0.00002 0.83724 A50 2.34795 0.00000 0.00000 -0.00002 -0.00002 2.34793 A51 1.32941 0.00000 0.00000 -0.00003 -0.00003 1.32938 A52 1.37960 0.00000 0.00000 0.00002 0.00002 1.37962 A53 0.87202 0.00000 0.00000 -0.00001 -0.00001 0.87201 A54 1.72160 0.00000 0.00000 0.00000 0.00000 1.72161 A55 2.05715 0.00000 0.00000 -0.00004 -0.00004 2.05711 A56 1.28711 0.00000 0.00000 0.00000 0.00000 1.28711 A57 1.57349 0.00000 0.00000 -0.00001 -0.00001 1.57348 A58 1.41677 0.00000 0.00000 -0.00002 -0.00002 1.41675 A59 2.09769 0.00000 0.00000 0.00000 0.00000 2.09768 A60 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A61 2.09423 0.00000 0.00000 0.00001 0.00001 2.09424 A62 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 D1 -0.01124 0.00000 0.00000 0.00001 0.00001 -0.01123 D2 2.95124 0.00000 0.00000 0.00001 0.00001 2.95126 D3 2.71648 0.00000 0.00000 0.00003 0.00003 2.71651 D4 -0.60422 0.00000 0.00000 0.00003 0.00003 -0.60419 D5 -1.47274 0.00000 0.00000 -0.00001 -0.00001 -1.47275 D6 1.48974 0.00000 0.00000 -0.00001 -0.00001 1.48973 D7 -1.97892 0.00000 0.00000 -0.00002 -0.00002 -1.97895 D8 0.98356 0.00000 0.00000 -0.00002 -0.00002 0.98353 D9 -2.96465 0.00000 0.00000 -0.00001 -0.00001 -2.96467 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 -0.72931 0.00000 0.00000 0.00001 0.00001 -0.72931 D12 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 2.96468 0.00000 0.00000 -0.00002 -0.00002 2.96467 D14 2.23535 0.00000 0.00000 0.00001 0.00001 2.23536 D15 -2.23533 0.00000 0.00000 -0.00002 -0.00002 -2.23536 D16 0.72934 0.00000 0.00000 -0.00003 -0.00003 0.72931 D17 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D18 1.31387 0.00000 0.00000 -0.00001 -0.00001 1.31386 D19 2.34609 0.00000 0.00000 0.00000 0.00000 2.34609 D20 -2.17110 0.00000 0.00000 0.00001 0.00001 -2.17109 D21 -0.07010 0.00000 0.00000 0.00002 0.00002 -0.07008 D22 1.92274 0.00000 0.00000 0.00001 0.00001 1.92275 D23 -2.79823 0.00000 0.00000 -0.00001 -0.00001 -2.79824 D24 -1.76601 0.00000 0.00000 0.00000 0.00000 -1.76601 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D26 2.10099 0.00000 0.00000 0.00002 0.00002 2.10101 D27 -2.18936 0.00000 0.00000 0.00001 0.00001 -2.18935 D28 -2.95121 0.00000 0.00000 -0.00004 -0.00004 -2.95126 D29 0.60421 0.00000 0.00000 -0.00002 -0.00002 0.60419 D30 -0.98356 0.00000 0.00000 0.00003 0.00003 -0.98353 D31 -1.48976 0.00000 0.00000 0.00003 0.00003 -1.48973 D32 0.01128 0.00000 0.00000 -0.00005 -0.00005 0.01123 D33 -2.71648 0.00000 0.00000 -0.00003 -0.00003 -2.71651 D34 1.97893 0.00000 0.00000 0.00002 0.00002 1.97895 D35 1.47273 0.00000 0.00000 0.00002 0.00002 1.47275 D36 2.79823 0.00000 0.00000 0.00001 0.00001 2.79824 D37 1.76601 0.00000 0.00000 0.00000 0.00000 1.76601 D38 2.18934 0.00000 0.00000 0.00001 0.00001 2.18935 D39 -2.10102 0.00000 0.00000 0.00002 0.00002 -2.10101 D40 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D41 -1.31387 0.00000 0.00000 0.00001 0.00001 -1.31386 D42 -2.34610 0.00000 0.00000 0.00001 0.00001 -2.34609 D43 -1.92276 0.00000 0.00000 0.00002 0.00002 -1.92275 D44 0.07006 0.00000 0.00000 0.00002 0.00002 0.07008 D45 2.17107 0.00000 0.00000 0.00002 0.00002 2.17109 D46 0.40656 0.00000 0.00000 -0.00003 -0.00003 0.40653 D47 0.35842 0.00000 0.00000 -0.00004 -0.00004 0.35838 D48 0.86288 0.00000 0.00000 -0.00002 -0.00002 0.86286 D49 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D50 -1.39427 0.00000 0.00000 0.00002 0.00002 -1.39424 D51 2.19216 0.00000 0.00000 -0.00002 -0.00002 2.19215 D52 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D53 -0.04812 0.00000 0.00000 -0.00003 -0.00003 -0.04815 D54 0.45634 0.00000 0.00000 -0.00001 -0.00001 0.45633 D55 -0.40653 0.00000 0.00000 0.00000 0.00000 -0.40653 D56 -1.80081 0.00000 0.00000 0.00003 0.00003 -1.80077 D57 1.78563 0.00000 0.00000 -0.00001 -0.00001 1.78562 D58 0.04818 0.00000 0.00000 -0.00003 -0.00003 0.04815 D59 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D60 0.50450 0.00000 0.00000 -0.00002 -0.00002 0.50448 D61 -0.35837 0.00000 0.00000 0.00000 0.00000 -0.35838 D62 -1.75265 0.00000 0.00000 0.00003 0.00003 -1.75262 D63 1.83378 0.00000 0.00000 -0.00001 -0.00001 1.83377 D64 -0.45631 0.00000 0.00000 -0.00002 -0.00002 -0.45633 D65 -0.50445 0.00000 0.00000 -0.00004 -0.00004 -0.50448 D66 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D67 -0.86286 0.00000 0.00000 0.00000 0.00000 -0.86286 D68 -2.25713 0.00000 0.00000 0.00003 0.00003 -2.25710 D69 1.32930 0.00000 0.00000 -0.00001 -0.00001 1.32929 D70 -1.78562 0.00000 0.00000 0.00000 0.00000 -1.78562 D71 -1.83375 0.00000 0.00000 -0.00002 -0.00002 -1.83377 D72 -1.32929 0.00000 0.00000 0.00000 0.00000 -1.32929 D73 -2.19217 0.00000 0.00000 0.00002 0.00002 -2.19215 D74 2.69674 0.00000 0.00000 0.00005 0.00005 2.69679 D75 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D76 1.80077 0.00000 0.00000 0.00000 0.00000 1.80077 D77 1.75263 0.00000 0.00000 -0.00001 -0.00001 1.75262 D78 2.25710 0.00000 0.00000 0.00001 0.00001 2.25710 D79 1.39422 0.00000 0.00000 0.00002 0.00002 1.39424 D80 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D81 -2.69681 0.00000 0.00000 0.00001 0.00001 -2.69679 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000083 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-2.030437D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0989 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1008 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3819 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1192 -DE/DX = 0.0 ! ! R5 R(1,15) 2.4021 -DE/DX = 0.0 ! ! R6 R(1,16) 2.3908 -DE/DX = 0.0 ! ! R7 R(2,14) 2.5765 -DE/DX = 0.0 ! ! R8 R(3,14) 2.3688 -DE/DX = 0.0 ! ! R9 R(4,5) 1.1018 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3975 -DE/DX = 0.0 ! ! R11 R(4,14) 2.7113 -DE/DX = 0.0 ! ! R12 R(6,7) 1.1018 -DE/DX = 0.0 ! ! R13 R(6,8) 1.3819 -DE/DX = 0.0 ! ! R14 R(6,11) 2.7113 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0989 -DE/DX = 0.0 ! ! R16 R(8,10) 1.1008 -DE/DX = 0.0 ! ! R17 R(8,11) 2.1192 -DE/DX = 0.0 ! ! R18 R(8,12) 2.3908 -DE/DX = 0.0 ! ! R19 R(8,13) 2.4021 -DE/DX = 0.0 ! ! R20 R(9,11) 2.5765 -DE/DX = 0.0 ! ! R21 R(10,11) 2.3688 -DE/DX = 0.0 ! ! R22 R(11,12) 1.1002 -DE/DX = 0.0 ! ! R23 R(11,13) 1.0996 -DE/DX = 0.0 ! ! R24 R(11,14) 1.3829 -DE/DX = 0.0 ! ! R25 R(14,15) 1.0996 -DE/DX = 0.0 ! ! R26 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.7428 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9994 -DE/DX = 0.0 ! ! A3 A(2,1,15) 84.7289 -DE/DX = 0.0 ! ! A4 A(2,1,16) 88.3411 -DE/DX = 0.0 ! ! A5 A(3,1,4) 121.2461 -DE/DX = 0.0 ! ! A6 A(3,1,15) 115.4575 -DE/DX = 0.0 ! ! A7 A(3,1,16) 72.7027 -DE/DX = 0.0 ! ! A8 A(4,1,15) 89.7025 -DE/DX = 0.0 ! ! A9 A(4,1,16) 126.5616 -DE/DX = 0.0 ! ! A10 A(15,1,16) 45.6218 -DE/DX = 0.0 ! ! A11 A(1,4,5) 119.6451 -DE/DX = 0.0 ! ! A12 A(1,4,6) 121.1841 -DE/DX = 0.0 ! ! A13 A(5,4,6) 118.3932 -DE/DX = 0.0 ! ! A14 A(5,4,14) 122.9422 -DE/DX = 0.0 ! ! A15 A(6,4,14) 89.8461 -DE/DX = 0.0 ! ! A16 A(4,6,7) 118.393 -DE/DX = 0.0 ! ! A17 A(4,6,8) 121.1843 -DE/DX = 0.0 ! ! A18 A(4,6,11) 89.8462 -DE/DX = 0.0 ! ! A19 A(7,6,8) 119.6452 -DE/DX = 0.0 ! ! A20 A(7,6,11) 122.9419 -DE/DX = 0.0 ! ! A21 A(6,8,9) 119.9997 -DE/DX = 0.0 ! ! A22 A(6,8,10) 121.2463 -DE/DX = 0.0 ! ! A23 A(6,8,12) 126.5605 -DE/DX = 0.0 ! ! A24 A(6,8,13) 89.7022 -DE/DX = 0.0 ! ! A25 A(9,8,10) 114.743 -DE/DX = 0.0 ! ! A26 A(9,8,12) 88.3403 -DE/DX = 0.0 ! ! A27 A(9,8,13) 84.7267 -DE/DX = 0.0 ! ! A28 A(10,8,12) 72.7028 -DE/DX = 0.0 ! ! A29 A(10,8,13) 115.4579 -DE/DX = 0.0 ! ! A30 A(12,8,13) 45.6216 -DE/DX = 0.0 ! ! A31 A(6,11,9) 47.9714 -DE/DX = 0.0 ! ! A32 A(6,11,10) 49.9629 -DE/DX = 0.0 ! ! A33 A(6,11,12) 120.19 -DE/DX = 0.0 ! ! A34 A(6,11,13) 81.1729 -DE/DX = 0.0 ! ! A35 A(6,11,14) 90.1532 -DE/DX = 0.0 ! ! A36 A(8,11,14) 109.9413 -DE/DX = 0.0 ! ! A37 A(9,11,10) 43.7487 -DE/DX = 0.0 ! ! A38 A(9,11,12) 79.0474 -DE/DX = 0.0 ! ! A39 A(9,11,13) 76.1665 -DE/DX = 0.0 ! ! A40 A(9,11,14) 134.5267 -DE/DX = 0.0 ! ! A41 A(10,11,12) 73.7473 -DE/DX = 0.0 ! ! A42 A(10,11,13) 117.8626 -DE/DX = 0.0 ! ! A43 A(10,11,14) 98.6407 -DE/DX = 0.0 ! ! A44 A(12,11,13) 115.2789 -DE/DX = 0.0 ! ! A45 A(12,11,14) 119.9908 -DE/DX = 0.0 ! ! A46 A(13,11,14) 120.0091 -DE/DX = 0.0 ! ! A47 A(1,14,11) 109.9422 -DE/DX = 0.0 ! ! A48 A(2,14,3) 43.7487 -DE/DX = 0.0 ! ! A49 A(2,14,4) 47.9715 -DE/DX = 0.0 ! ! A50 A(2,14,11) 134.5275 -DE/DX = 0.0 ! ! A51 A(2,14,15) 76.1696 -DE/DX = 0.0 ! ! A52 A(2,14,16) 79.0454 -DE/DX = 0.0 ! ! A53 A(3,14,4) 49.9633 -DE/DX = 0.0 ! ! A54 A(3,14,11) 98.6407 -DE/DX = 0.0 ! ! A55 A(3,14,15) 117.8658 -DE/DX = 0.0 ! ! A56 A(3,14,16) 73.746 -DE/DX = 0.0 ! ! A57 A(4,14,11) 90.1545 -DE/DX = 0.0 ! ! A58 A(4,14,15) 81.1752 -DE/DX = 0.0 ! ! A59 A(4,14,16) 120.1886 -DE/DX = 0.0 ! ! A60 A(11,14,15) 120.0089 -DE/DX = 0.0 ! ! A61 A(11,14,16) 119.9906 -DE/DX = 0.0 ! ! A62 A(15,14,16) 115.2784 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.644 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 169.0938 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 155.643 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -34.6192 -DE/DX = 0.0 ! ! D5 D(15,1,4,5) -84.3818 -DE/DX = 0.0 ! ! D6 D(15,1,4,6) 85.356 -DE/DX = 0.0 ! ! D7 D(16,1,4,5) -113.384 -DE/DX = 0.0 ! ! D8 D(16,1,4,6) 56.3538 -DE/DX = 0.0 ! ! D9 D(1,4,6,7) -169.8621 -DE/DX = 0.0 ! ! D10 D(1,4,6,8) 0.0011 -DE/DX = 0.0 ! ! D11 D(1,4,6,11) -41.7866 -DE/DX = 0.0 ! ! D12 D(5,4,6,7) 0.0006 -DE/DX = 0.0 ! ! D13 D(5,4,6,8) 169.8638 -DE/DX = 0.0 ! ! D14 D(5,4,6,11) 128.0761 -DE/DX = 0.0 ! ! D15 D(14,4,6,7) -128.0752 -DE/DX = 0.0 ! ! D16 D(14,4,6,8) 41.7881 -DE/DX = 0.0 ! ! D17 D(14,4,6,11) 0.0003 -DE/DX = 0.0 ! ! D18 D(5,4,14,2) 75.2792 -DE/DX = 0.0 ! ! D19 D(5,4,14,3) 134.4212 -DE/DX = 0.0 ! ! D20 D(5,4,14,11) -124.3948 -DE/DX = 0.0 ! ! D21 D(5,4,14,15) -4.0163 -DE/DX = 0.0 ! ! D22 D(5,4,14,16) 110.1646 -DE/DX = 0.0 ! ! D23 D(6,4,14,2) -160.3266 -DE/DX = 0.0 ! ! D24 D(6,4,14,3) -101.1847 -DE/DX = 0.0 ! ! D25 D(6,4,14,11) -0.0007 -DE/DX = 0.0 ! ! D26 D(6,4,14,15) 120.3778 -DE/DX = 0.0 ! ! D27 D(6,4,14,16) -125.4413 -DE/DX = 0.0 ! ! D28 D(4,6,8,9) -169.092 -DE/DX = 0.0 ! ! D29 D(4,6,8,10) 34.6186 -DE/DX = 0.0 ! ! D30 D(4,6,8,12) -56.354 -DE/DX = 0.0 ! ! D31 D(4,6,8,13) -85.357 -DE/DX = 0.0 ! ! D32 D(7,6,8,9) 0.6462 -DE/DX = 0.0 ! ! D33 D(7,6,8,10) -155.6431 -DE/DX = 0.0 ! ! D34 D(7,6,8,12) 113.3842 -DE/DX = 0.0 ! ! D35 D(7,6,8,13) 84.3813 -DE/DX = 0.0 ! ! D36 D(4,6,11,9) 160.3268 -DE/DX = 0.0 ! ! D37 D(4,6,11,10) 101.1847 -DE/DX = 0.0 ! ! D38 D(4,6,11,12) 125.4399 -DE/DX = 0.0 ! ! D39 D(4,6,11,13) -120.3798 -DE/DX = 0.0 ! ! D40 D(4,6,11,14) -0.0007 -DE/DX = 0.0 ! ! D41 D(7,6,11,9) -75.2793 -DE/DX = 0.0 ! ! D42 D(7,6,11,10) -134.4214 -DE/DX = 0.0 ! ! D43 D(7,6,11,12) -110.1662 -DE/DX = 0.0 ! ! D44 D(7,6,11,13) 4.0141 -DE/DX = 0.0 ! ! D45 D(7,6,11,14) 124.3933 -DE/DX = 0.0 ! ! D46 D(6,11,14,1) 23.2939 -DE/DX = 0.0 ! ! D47 D(6,11,14,2) 20.5359 -DE/DX = 0.0 ! ! D48 D(6,11,14,3) 49.4394 -DE/DX = 0.0 ! ! D49 D(6,11,14,4) 0.0003 -DE/DX = 0.0 ! ! D50 D(6,11,14,15) -79.8857 -DE/DX = 0.0 ! ! D51 D(6,11,14,16) 125.6016 -DE/DX = 0.0 ! ! D52 D(8,11,14,1) 0.0011 -DE/DX = 0.0 ! ! D53 D(8,11,14,2) -2.757 -DE/DX = 0.0 ! ! D54 D(8,11,14,3) 26.1466 -DE/DX = 0.0 ! ! D55 D(8,11,14,4) -23.2925 -DE/DX = 0.0 ! ! D56 D(8,11,14,15) -103.1786 -DE/DX = 0.0 ! ! D57 D(8,11,14,16) 102.3088 -DE/DX = 0.0 ! ! D58 D(9,11,14,1) 2.7603 -DE/DX = 0.0 ! ! D59 D(9,11,14,2) 0.0023 -DE/DX = 0.0 ! ! D60 D(9,11,14,3) 28.9058 -DE/DX = 0.0 ! ! D61 D(9,11,14,4) -20.5333 -DE/DX = 0.0 ! ! D62 D(9,11,14,15) -100.4193 -DE/DX = 0.0 ! ! D63 D(9,11,14,16) 105.068 -DE/DX = 0.0 ! ! D64 D(10,11,14,1) -26.1446 -DE/DX = 0.0 ! ! D65 D(10,11,14,2) -28.9026 -DE/DX = 0.0 ! ! D66 D(10,11,14,3) 0.001 -DE/DX = 0.0 ! ! D67 D(10,11,14,4) -49.4381 -DE/DX = 0.0 ! ! D68 D(10,11,14,15) -129.3242 -DE/DX = 0.0 ! ! D69 D(10,11,14,16) 76.1632 -DE/DX = 0.0 ! ! D70 D(12,11,14,1) -102.3083 -DE/DX = 0.0 ! ! D71 D(12,11,14,2) -105.0664 -DE/DX = 0.0 ! ! D72 D(12,11,14,3) -76.1628 -DE/DX = 0.0 ! ! D73 D(12,11,14,4) -125.6019 -DE/DX = 0.0 ! ! D74 D(12,11,14,15) 154.512 -DE/DX = 0.0 ! ! D75 D(12,11,14,16) -0.0006 -DE/DX = 0.0 ! ! D76 D(13,11,14,1) 103.1766 -DE/DX = 0.0 ! ! D77 D(13,11,14,2) 100.4185 -DE/DX = 0.0 ! ! D78 D(13,11,14,3) 129.3221 -DE/DX = 0.0 ! ! D79 D(13,11,14,4) 79.883 -DE/DX = 0.0 ! ! D80 D(13,11,14,15) -0.0031 -DE/DX = 0.0 ! ! D81 D(13,11,14,16) -154.5157 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-266|Freq|RAM1|ZDO|C6H10|BYL109|10-Nov-2011|0||#N Geom=Al lCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Optfreq cis-but e th ts guess berny am1||0,1|C,-0.38369014,1.41425332,0.51229499|H,-0.27 218102,2.49819783,0.37024576|H,-0.08940137,1.04732938,1.50750492|C,-1. 25505705,0.69875134,-0.28665219|H,-1.84304404,1.2227076,-1.05723443|C, -1.25506899,-0.69872427,-0.28665889|H,-1.84305768,-1.22266064,-1.05725 394|C,-0.38373357,-1.41425141,0.51229428|H,-0.27221807,-2.49819084,0.3 7021947|H,-0.08944507,-1.04734347,1.5075135|C,1.45597525,-0.69147124,- 0.25207702|H,2.00078556,-1.24141978,0.52972406|H,1.30067466,-1.2414468 2,-1.19154665|C,1.45597302,0.69144528,-0.25208652|H,1.30072015,1.24140 477,-1.19157629|H,2.0007758,1.2414039,0.52971571||Version=IA32W-G09Rev 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00228,-0.00000072,0.,0.00000013,0.00000086,0.00000777,0.00000684,-0.00 000423,-0.00000120,0.00000079,-0.00000082,-0.00000229,0.00000036,0.000 00251,0.00000328,-0.00000880,-0.00000377,0.00000010,0.00000008,0.00000 062,-0.00000284,-0.00000007,0.00000036|||@ The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 16:31:12 2011.