Entering Link 1 = C:\G09W\l1.exe PID= 5796. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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: EM64W-G09RevC.01 23-Sep-2011 07-Feb-2013 ****************************************** %chk=H:\homework\lab\3rd year\Computational\Mod 3\datransitionstate631gd.chk --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=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=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-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; ------ TS opt ------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.45597 -0.69157 -0.2521 C -1.45605 0.69136 -0.25207 C 0.3836 1.41423 0.51231 C 1.25501 0.69885 -0.28668 H 1.84303 1.22286 -1.0572 C 1.25515 -0.69862 -0.28664 C 0.38384 -1.41422 0.51228 H 1.84322 -1.22253 -1.0572 H 0.27254 -2.49818 0.37025 H 0.08944 -1.04731 1.50747 H 0.08932 1.0473 1.50752 H 0.27203 2.49818 0.37029 H -1.30076 1.24139 -1.19152 H -2.00095 1.24125 0.52971 H -1.30064 -1.24157 -1.19156 H -2.00073 -1.24156 0.52971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3829 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.7113 calculate D2E/DX2 analytically ! ! R3 R(1,7) 2.1193 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.5766 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.3687 calculate D2E/DX2 analytically ! ! R6 R(1,15) 1.0996 calculate D2E/DX2 analytically ! ! R7 R(1,16) 1.1002 calculate D2E/DX2 analytically ! ! R8 R(2,3) 2.1192 calculate D2E/DX2 analytically ! ! R9 R(2,4) 2.7113 calculate D2E/DX2 analytically ! ! R10 R(2,11) 2.3688 calculate D2E/DX2 analytically ! ! R11 R(2,12) 2.5765 calculate D2E/DX2 analytically ! ! R12 R(2,13) 1.0996 calculate D2E/DX2 analytically ! ! R13 R(2,14) 1.1002 calculate D2E/DX2 analytically ! ! R14 R(3,4) 1.3818 calculate D2E/DX2 analytically ! ! R15 R(3,11) 1.1008 calculate D2E/DX2 analytically ! ! R16 R(3,12) 1.0989 calculate D2E/DX2 analytically ! ! R17 R(3,13) 2.4021 calculate D2E/DX2 analytically ! ! R18 R(3,14) 2.3909 calculate D2E/DX2 analytically ! ! R19 R(4,5) 1.1018 calculate D2E/DX2 analytically ! ! R20 R(4,6) 1.3975 calculate D2E/DX2 analytically ! ! R21 R(6,7) 1.3819 calculate D2E/DX2 analytically ! ! R22 R(6,8) 1.1018 calculate D2E/DX2 analytically ! ! R23 R(7,9) 1.0989 calculate D2E/DX2 analytically ! ! R24 R(7,10) 1.1008 calculate D2E/DX2 analytically ! ! R25 R(7,15) 2.4022 calculate D2E/DX2 analytically ! ! R26 R(7,16) 2.3909 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 90.1526 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.9397 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 134.5231 calculate D2E/DX2 analytically ! ! A4 A(2,1,10) 98.6389 calculate D2E/DX2 analytically ! ! A5 A(2,1,15) 120.0126 calculate D2E/DX2 analytically ! ! A6 A(2,1,16) 119.9894 calculate D2E/DX2 analytically ! ! A7 A(6,1,9) 47.9688 calculate D2E/DX2 analytically ! ! A8 A(6,1,10) 49.9623 calculate D2E/DX2 analytically ! ! A9 A(6,1,15) 81.1744 calculate D2E/DX2 analytically ! ! A10 A(6,1,16) 120.1887 calculate D2E/DX2 analytically ! ! A11 A(9,1,10) 43.7474 calculate D2E/DX2 analytically ! ! A12 A(9,1,15) 76.1665 calculate D2E/DX2 analytically ! ! A13 A(9,1,16) 79.0487 calculate D2E/DX2 analytically ! ! A14 A(10,1,15) 117.8624 calculate D2E/DX2 analytically ! ! A15 A(10,1,16) 73.7464 calculate D2E/DX2 analytically ! ! A16 A(15,1,16) 115.2775 calculate D2E/DX2 analytically ! ! A17 A(1,2,3) 109.941 calculate D2E/DX2 analytically ! ! A18 A(1,2,4) 90.1547 calculate D2E/DX2 analytically ! ! A19 A(1,2,11) 98.6407 calculate D2E/DX2 analytically ! ! A20 A(1,2,12) 134.5264 calculate D2E/DX2 analytically ! ! A21 A(1,2,13) 120.0109 calculate D2E/DX2 analytically ! ! A22 A(1,2,14) 119.9897 calculate D2E/DX2 analytically ! ! A23 A(4,2,11) 49.9636 calculate D2E/DX2 analytically ! ! A24 A(4,2,12) 47.9703 calculate D2E/DX2 analytically ! ! A25 A(4,2,13) 81.1701 calculate D2E/DX2 analytically ! ! A26 A(4,2,14) 120.1928 calculate D2E/DX2 analytically ! ! A27 A(11,2,12) 43.7481 calculate D2E/DX2 analytically ! ! A28 A(11,2,13) 117.8605 calculate D2E/DX2 analytically ! ! A29 A(11,2,14) 73.75 calculate D2E/DX2 analytically ! ! A30 A(12,2,13) 76.1649 calculate D2E/DX2 analytically ! ! A31 A(12,2,14) 79.0497 calculate D2E/DX2 analytically ! ! A32 A(13,2,14) 115.2778 calculate D2E/DX2 analytically ! ! A33 A(4,3,11) 121.2503 calculate D2E/DX2 analytically ! ! A34 A(4,3,12) 119.9973 calculate D2E/DX2 analytically ! ! A35 A(4,3,13) 89.7027 calculate D2E/DX2 analytically ! ! A36 A(4,3,14) 126.5621 calculate D2E/DX2 analytically ! ! A37 A(11,3,12) 114.7405 calculate D2E/DX2 analytically ! ! A38 A(11,3,13) 115.458 calculate D2E/DX2 analytically ! ! A39 A(11,3,14) 72.7024 calculate D2E/DX2 analytically ! ! A40 A(12,3,13) 84.7278 calculate D2E/DX2 analytically ! ! A41 A(12,3,14) 88.3408 calculate D2E/DX2 analytically ! ! A42 A(13,3,14) 45.6215 calculate D2E/DX2 analytically ! ! A43 A(2,4,5) 122.9474 calculate D2E/DX2 analytically ! ! A44 A(2,4,6) 89.8475 calculate D2E/DX2 analytically ! ! A45 A(3,4,5) 119.6481 calculate D2E/DX2 analytically ! ! A46 A(3,4,6) 121.181 calculate D2E/DX2 analytically ! ! A47 A(5,4,6) 118.3949 calculate D2E/DX2 analytically ! ! A48 A(1,6,4) 89.8452 calculate D2E/DX2 analytically ! ! A49 A(1,6,8) 122.9436 calculate D2E/DX2 analytically ! ! A50 A(4,6,7) 121.185 calculate D2E/DX2 analytically ! ! A51 A(4,6,8) 118.3929 calculate D2E/DX2 analytically ! ! A52 A(7,6,8) 119.6444 calculate D2E/DX2 analytically ! ! A53 A(6,7,9) 119.9974 calculate D2E/DX2 analytically ! ! A54 A(6,7,10) 121.2469 calculate D2E/DX2 analytically ! ! A55 A(6,7,15) 89.7051 calculate D2E/DX2 analytically ! ! A56 A(6,7,16) 126.5616 calculate D2E/DX2 analytically ! ! A57 A(9,7,10) 114.7436 calculate D2E/DX2 analytically ! ! A58 A(9,7,15) 84.732 calculate D2E/DX2 analytically ! ! A59 A(9,7,16) 88.347 calculate D2E/DX2 analytically ! ! A60 A(10,7,15) 115.4523 calculate D2E/DX2 analytically ! ! A61 A(10,7,16) 72.6979 calculate D2E/DX2 analytically ! ! A62 A(15,7,16) 45.6205 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -23.2919 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) 0.0015 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,11) -49.4379 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,12) -20.5338 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,13) 79.8816 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,14) -125.6047 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,3) 0.0002 calculate D2E/DX2 analytically ! ! D8 D(7,1,2,4) 23.2937 calculate D2E/DX2 analytically ! ! D9 D(7,1,2,11) -26.1457 calculate D2E/DX2 analytically ! ! D10 D(7,1,2,12) 2.7583 calculate D2E/DX2 analytically ! ! D11 D(7,1,2,13) 103.1738 calculate D2E/DX2 analytically ! ! D12 D(7,1,2,14) -102.3126 calculate D2E/DX2 analytically ! ! D13 D(9,1,2,3) -2.7582 calculate D2E/DX2 analytically ! ! D14 D(9,1,2,4) 20.5352 calculate D2E/DX2 analytically ! ! D15 D(9,1,2,11) -28.9042 calculate D2E/DX2 analytically ! ! D16 D(9,1,2,12) -0.0001 calculate D2E/DX2 analytically ! ! D17 D(9,1,2,13) 100.4153 calculate D2E/DX2 analytically ! ! D18 D(9,1,2,14) -105.071 calculate D2E/DX2 analytically ! ! D19 D(10,1,2,3) 26.1461 calculate D2E/DX2 analytically ! ! D20 D(10,1,2,4) 49.4395 calculate D2E/DX2 analytically ! ! D21 D(10,1,2,11) 0.0001 calculate D2E/DX2 analytically ! ! D22 D(10,1,2,12) 28.9041 calculate D2E/DX2 analytically ! ! D23 D(10,1,2,13) 129.3196 calculate D2E/DX2 analytically ! ! D24 D(10,1,2,14) -76.1667 calculate D2E/DX2 analytically ! ! D25 D(15,1,2,3) -103.1755 calculate D2E/DX2 analytically ! ! D26 D(15,1,2,4) -79.8821 calculate D2E/DX2 analytically ! ! D27 D(15,1,2,11) -129.3215 calculate D2E/DX2 analytically ! ! D28 D(15,1,2,12) -100.4175 calculate D2E/DX2 analytically ! ! D29 D(15,1,2,13) -0.002 calculate D2E/DX2 analytically ! ! D30 D(15,1,2,14) 154.5117 calculate D2E/DX2 analytically ! ! D31 D(16,1,2,3) 102.3078 calculate D2E/DX2 analytically ! ! D32 D(16,1,2,4) 125.6013 calculate D2E/DX2 analytically ! ! D33 D(16,1,2,11) 76.1618 calculate D2E/DX2 analytically ! ! D34 D(16,1,2,12) 105.0659 calculate D2E/DX2 analytically ! ! D35 D(16,1,2,13) -154.5187 calculate D2E/DX2 analytically ! ! D36 D(16,1,2,14) -0.005 calculate D2E/DX2 analytically ! ! D37 D(2,1,6,4) -0.003 calculate D2E/DX2 analytically ! ! D38 D(2,1,6,8) -124.3967 calculate D2E/DX2 analytically ! ! D39 D(9,1,6,4) -160.3282 calculate D2E/DX2 analytically ! ! D40 D(9,1,6,8) 75.2781 calculate D2E/DX2 analytically ! ! D41 D(10,1,6,4) -101.1865 calculate D2E/DX2 analytically ! ! D42 D(10,1,6,8) 134.4198 calculate D2E/DX2 analytically ! ! D43 D(15,1,6,4) 120.3796 calculate D2E/DX2 analytically ! ! D44 D(15,1,6,8) -4.0141 calculate D2E/DX2 analytically ! ! D45 D(16,1,6,4) -125.4409 calculate D2E/DX2 analytically ! ! D46 D(16,1,6,8) 110.1654 calculate D2E/DX2 analytically ! ! D47 D(1,2,4,5) 124.3967 calculate D2E/DX2 analytically ! ! D48 D(1,2,4,6) -0.003 calculate D2E/DX2 analytically ! ! D49 D(11,2,4,5) -134.4194 calculate D2E/DX2 analytically ! ! D50 D(11,2,4,6) 101.1809 calculate D2E/DX2 analytically ! ! D51 D(12,2,4,5) -75.278 calculate D2E/DX2 analytically ! ! D52 D(12,2,4,6) 160.3223 calculate D2E/DX2 analytically ! ! D53 D(13,2,4,5) 4.0158 calculate D2E/DX2 analytically ! ! D54 D(13,2,4,6) -120.3839 calculate D2E/DX2 analytically ! ! D55 D(14,2,4,5) -110.1619 calculate D2E/DX2 analytically ! ! D56 D(14,2,4,6) 125.4384 calculate D2E/DX2 analytically ! ! D57 D(11,3,4,5) -155.6367 calculate D2E/DX2 analytically ! ! D58 D(11,3,4,6) 34.6151 calculate D2E/DX2 analytically ! ! D59 D(12,3,4,5) 0.6493 calculate D2E/DX2 analytically ! ! D60 D(12,3,4,6) -169.099 calculate D2E/DX2 analytically ! ! D61 D(13,3,4,5) 84.3859 calculate D2E/DX2 analytically ! ! D62 D(13,3,4,6) -85.3623 calculate D2E/DX2 analytically ! ! D63 D(14,3,4,5) 113.3872 calculate D2E/DX2 analytically ! ! D64 D(14,3,4,6) -56.3611 calculate D2E/DX2 analytically ! ! D65 D(2,4,6,1) 0.0015 calculate D2E/DX2 analytically ! ! D66 D(2,4,6,7) -41.784 calculate D2E/DX2 analytically ! ! D67 D(2,4,6,8) 128.0783 calculate D2E/DX2 analytically ! ! D68 D(3,4,6,1) 41.791 calculate D2E/DX2 analytically ! ! D69 D(3,4,6,7) 0.0055 calculate D2E/DX2 analytically ! ! D70 D(3,4,6,8) 169.8677 calculate D2E/DX2 analytically ! ! D71 D(5,4,6,1) -128.0822 calculate D2E/DX2 analytically ! ! D72 D(5,4,6,7) -169.8677 calculate D2E/DX2 analytically ! ! D73 D(5,4,6,8) -0.0055 calculate D2E/DX2 analytically ! ! D74 D(4,6,7,9) 169.0967 calculate D2E/DX2 analytically ! ! D75 D(4,6,7,10) -34.6174 calculate D2E/DX2 analytically ! ! D76 D(4,6,7,15) 85.3537 calculate D2E/DX2 analytically ! ! D77 D(4,6,7,16) 56.3497 calculate D2E/DX2 analytically ! ! D78 D(8,6,7,9) -0.6406 calculate D2E/DX2 analytically ! ! D79 D(8,6,7,10) 155.6453 calculate D2E/DX2 analytically ! ! D80 D(8,6,7,15) -84.3836 calculate D2E/DX2 analytically ! ! D81 D(8,6,7,16) -113.3876 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -1.455967 -0.691573 -0.252102 2 6 0 -1.456054 0.691362 -0.252073 3 6 0 0.383603 1.414230 0.512306 4 6 0 1.255007 0.698852 -0.286684 5 1 0 1.843029 1.222863 -1.057198 6 6 0 1.255149 -0.698624 -0.286641 7 6 0 0.383844 -1.414218 0.512282 8 1 0 1.843216 -1.222531 -1.057196 9 1 0 0.272535 -2.498182 0.370248 10 1 0 0.089441 -1.047313 1.507466 11 1 0 0.089322 1.047298 1.507518 12 1 0 0.272033 2.498175 0.370290 13 1 0 -1.300756 1.241393 -1.191519 14 1 0 -2.000952 1.241249 0.529714 15 1 0 -1.300636 -1.241573 -1.191559 16 1 0 -2.000728 -1.241556 0.529710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382935 0.000000 3 C 2.898749 2.119234 0.000000 4 C 3.046942 2.711292 1.381845 0.000000 5 H 3.898284 3.437247 2.151718 1.101839 0.000000 6 C 2.711345 3.046946 2.421169 1.397476 2.152086 7 C 2.119293 2.898781 2.828448 2.421226 3.398041 8 H 3.437252 3.898255 3.397987 2.152067 2.445394 9 H 2.576601 3.680828 3.916565 3.408495 4.283717 10 H 2.368737 2.916766 2.671342 2.761632 3.847892 11 H 2.916822 2.368763 1.100767 2.167809 3.111925 12 H 3.680740 2.576469 1.098887 2.153002 2.476322 13 H 2.154751 1.099641 2.402074 2.764960 3.146708 14 H 2.155005 1.100218 2.390884 3.400290 4.158704 15 H 1.099640 2.154768 3.576745 3.333970 3.996765 16 H 1.100216 2.155000 3.569109 3.877047 4.833850 6 7 8 9 10 6 C 0.000000 7 C 1.381856 0.000000 8 H 1.101842 2.151690 0.000000 9 H 2.153008 1.098882 2.476272 0.000000 10 H 2.167782 1.100765 3.111900 1.852514 0.000000 11 H 2.761594 2.671385 3.847860 3.727919 2.094611 12 H 3.408460 3.916565 4.283688 4.996357 3.727867 13 H 3.333935 3.576742 3.996689 4.347273 3.802018 14 H 3.877078 3.569182 4.833852 4.379214 3.250117 15 H 2.765087 2.402156 3.146780 2.548171 3.042168 16 H 3.400285 2.390878 4.158670 2.602357 2.315717 11 12 13 14 15 11 H 0.000000 12 H 1.852489 0.000000 13 H 3.042169 2.548022 0.000000 14 H 2.315807 2.602257 1.858203 0.000000 15 H 3.802096 4.347226 2.482966 3.101230 0.000000 16 H 3.250118 4.379092 3.101230 2.482805 1.858197 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 1.455968 0.691570 -0.252102 2 6 0 1.456053 -0.691365 -0.252073 3 6 0 -0.383606 -1.414229 0.512306 4 6 0 -1.255008 -0.698850 -0.286684 5 1 0 -1.843031 -1.222860 -1.057198 6 6 0 -1.255148 0.698626 -0.286641 7 6 0 -0.383841 1.414219 0.512282 8 1 0 -1.843214 1.222534 -1.057196 9 1 0 -0.272530 2.498182 0.370248 10 1 0 -0.089439 1.047313 1.507466 11 1 0 -0.089324 -1.047298 1.507518 12 1 0 -0.272038 -2.498175 0.370290 13 1 0 1.300754 -1.241395 -1.191519 14 1 0 2.000950 -1.241253 0.529714 15 1 0 1.300638 1.241571 -1.191559 16 1 0 2.000730 1.241552 0.529710 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764697 3.8582973 2.4541457 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6239615118 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541181357 A.U. after 13 cycles Convg = 0.7269D-08 -V/T = 2.0105 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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. Keep R1 ints in memory in canonical form, NReq=19463085. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 3.92D-11 1.96D-07 XBig12= 1.28D-01 1.82D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-11 1.96D-07 XBig12= 2.29D-02 5.03D-02. 45 vectors produced by pass 2 Test12= 3.92D-11 1.96D-07 XBig12= 7.77D-05 2.07D-03. 45 vectors produced by pass 3 Test12= 3.92D-11 1.96D-07 XBig12= 1.60D-07 7.12D-05. 17 vectors produced by pass 4 Test12= 3.92D-11 1.96D-07 XBig12= 1.23D-10 1.71D-06. Inverted reduced A of dimension 197 with in-core refinement. 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18910 -10.18909 -10.18317 -10.18257 -10.17142 Alpha occ. eigenvalues -- -10.17088 -0.80660 -0.73843 -0.71278 -0.61431 Alpha occ. eigenvalues -- -0.57356 -0.50905 -0.48554 -0.46151 -0.41833 Alpha occ. eigenvalues -- -0.40154 -0.39779 -0.36362 -0.35366 -0.33750 Alpha occ. eigenvalues -- -0.33229 -0.22539 -0.21155 Alpha virt. eigenvalues -- 0.00309 0.02651 0.08946 0.10637 0.13489 Alpha virt. eigenvalues -- 0.13642 0.14417 0.14924 0.17123 0.20231 Alpha virt. eigenvalues -- 0.20238 0.23632 0.24777 0.29437 0.32704 Alpha virt. eigenvalues -- 0.36784 0.42894 0.47526 0.50832 0.51990 Alpha virt. eigenvalues -- 0.56070 0.56469 0.58042 0.61249 0.63515 Alpha virt. eigenvalues -- 0.64129 0.65380 0.68950 0.69745 0.75287 Alpha virt. eigenvalues -- 0.76194 0.81581 0.84576 0.85529 0.85817 Alpha virt. eigenvalues -- 0.86436 0.87623 0.88833 0.92998 0.94785 Alpha virt. eigenvalues -- 0.95458 0.97815 1.02249 1.07186 1.10051 Alpha virt. eigenvalues -- 1.13939 1.18509 1.26404 1.27578 1.40324 Alpha virt. eigenvalues -- 1.46972 1.50326 1.56767 1.64387 1.64834 Alpha virt. eigenvalues -- 1.73136 1.78254 1.79333 1.93904 1.94390 Alpha virt. eigenvalues -- 1.96300 1.96764 2.01133 2.05139 2.06806 Alpha virt. eigenvalues -- 2.09555 2.14004 2.20945 2.21759 2.23272 Alpha virt. eigenvalues -- 2.27597 2.29255 2.44899 2.52529 2.58072 Alpha virt. eigenvalues -- 2.60873 2.61716 2.66858 2.70983 2.87612 Alpha virt. eigenvalues -- 3.05410 4.14008 4.23683 4.27676 4.30717 Alpha virt. eigenvalues -- 4.44650 4.54437 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.055308 0.538452 -0.021045 -0.033079 0.000023 -0.027122 2 C 0.538452 5.055321 0.135052 -0.027122 0.001086 -0.033082 3 C -0.021045 0.135052 5.122648 0.532707 -0.059938 -0.044843 4 C -0.033079 -0.027122 0.532707 4.797673 0.369462 0.589157 5 H 0.000023 0.001086 -0.059938 0.369462 0.617856 -0.043500 6 C -0.027122 -0.033082 -0.044843 0.589157 -0.043500 4.797664 7 C 0.135054 -0.021040 -0.035494 -0.044844 0.006700 0.532715 8 H 0.001086 0.000023 0.006701 -0.043503 -0.008152 0.369458 9 H -0.008547 0.001570 0.000518 0.005410 -0.000154 -0.027429 10 H -0.021432 -0.008323 0.005833 -0.013281 -0.000027 -0.028639 11 H -0.008323 -0.021433 0.369188 -0.028639 0.004943 -0.013279 12 H 0.001571 -0.008550 0.361267 -0.027430 -0.006837 0.005410 13 H -0.034280 0.381353 -0.015478 -0.004253 0.000784 0.000701 14 H -0.037920 0.373472 -0.014071 0.000671 -0.000079 0.000971 15 H 0.381354 -0.034279 0.001286 0.000700 -0.000015 -0.004252 16 H 0.373474 -0.037922 0.001382 0.000970 0.000009 0.000671 7 8 9 10 11 12 1 C 0.135054 0.001086 -0.008547 -0.021432 -0.008323 0.001571 2 C -0.021040 0.000023 0.001570 -0.008323 -0.021433 -0.008550 3 C -0.035494 0.006701 0.000518 0.005833 0.369188 0.361267 4 C -0.044844 -0.043503 0.005410 -0.013281 -0.028639 -0.027430 5 H 0.006700 -0.008152 -0.000154 -0.000027 0.004943 -0.006837 6 C 0.532715 0.369458 -0.027429 -0.028639 -0.013279 0.005410 7 C 5.122639 -0.059940 0.361270 0.369181 0.005829 0.000518 8 H -0.059940 0.617874 -0.006838 0.004944 -0.000027 -0.000154 9 H 0.361270 -0.006838 0.574322 -0.040180 -0.000094 -0.000009 10 H 0.369181 0.004944 -0.040180 0.570077 0.007048 -0.000094 11 H 0.005829 -0.000027 -0.000094 0.007048 0.570067 -0.040182 12 H 0.000518 -0.000154 -0.000009 -0.000094 -0.040182 0.574333 13 H 0.001286 -0.000015 -0.000047 -0.000008 0.001794 -0.001430 14 H 0.001382 0.000009 -0.000044 0.000789 -0.003815 0.000298 15 H -0.015474 0.000784 -0.001429 0.001794 -0.000008 -0.000047 16 H -0.014072 -0.000079 0.000298 -0.003816 0.000789 -0.000044 13 14 15 16 1 C -0.034280 -0.037920 0.381354 0.373474 2 C 0.381353 0.373472 -0.034279 -0.037922 3 C -0.015478 -0.014071 0.001286 0.001382 4 C -0.004253 0.000671 0.000700 0.000970 5 H 0.000784 -0.000079 -0.000015 0.000009 6 C 0.000701 0.000971 -0.004252 0.000671 7 C 0.001286 0.001382 -0.015474 -0.014072 8 H -0.000015 0.000009 0.000784 -0.000079 9 H -0.000047 -0.000044 -0.001429 0.000298 10 H -0.000008 0.000789 0.001794 -0.003816 11 H 0.001794 -0.003815 -0.000008 0.000789 12 H -0.001430 0.000298 -0.000047 -0.000044 13 H 0.558384 -0.038590 -0.008095 0.004507 14 H -0.038590 0.574323 0.004507 -0.008050 15 H -0.008095 0.004507 0.558377 -0.038591 16 H 0.004507 -0.008050 -0.038591 0.574326 Mulliken atomic charges: 1 1 C -0.294573 2 C -0.294579 3 C -0.345713 4 C -0.074601 5 H 0.117840 6 C -0.074602 7 C -0.345711 8 H 0.117830 9 H 0.141383 10 H 0.156134 11 H 0.156141 12 H 0.141380 13 H 0.153387 14 H 0.146148 15 H 0.153388 16 H 0.146147 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004961 2 C 0.004957 3 C -0.048192 4 C 0.043239 6 C 0.043228 7 C -0.048194 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.855870 2 C -0.855862 3 C -0.800173 4 C -0.506364 5 H 0.486395 6 C -0.506355 7 C -0.800146 8 H 0.486363 9 H 0.511007 10 H 0.331727 11 H 0.331766 12 H 0.510980 13 H 0.385198 14 H 0.448066 15 H 0.385224 16 H 0.448044 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.022601 2 C -0.022598 3 C 0.042573 4 C -0.019969 5 H 0.000000 6 C -0.019992 7 C 0.042588 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 581.8770 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4785 Y= 0.0000 Z= 0.0509 Tot= 0.4812 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1546 YY= -35.7500 ZZ= -36.9504 XY= -0.0004 XZ= 2.6907 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2029 YY= 2.2017 ZZ= 1.0013 XY= -0.0004 XZ= 2.6907 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8947 YYY= 0.0009 ZZZ= 0.4794 XYY= 1.1876 XXY= -0.0007 XXZ= -1.2451 XZZ= 0.9446 YZZ= -0.0002 YYZ= -1.5381 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -383.5316 YYYY= -310.7052 ZZZZ= -106.8360 XXXY= -0.0011 XXXZ= 16.2822 YYYX= -0.0025 YYYZ= 0.0011 ZZZX= 3.0107 ZZZY= -0.0003 XXYY= -115.3650 XXZZ= -77.2150 YYZZ= -72.4069 XXYZ= 0.0005 YYXZ= 4.6874 ZZXY= 0.0005 N-N= 2.286239615118D+02 E-N=-9.993288445438D+02 KE= 2.321130278231D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.876 -0.001 132.878 8.560 0.001 76.636 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 0.006621796 -0.036572548 0.004356398 2 6 0.006617456 0.036570784 0.004351308 3 6 -0.026233854 0.006311366 0.005142261 4 6 0.024522154 -0.010535839 -0.008682301 5 1 -0.006251888 -0.003551222 0.004962271 6 6 0.024510873 0.010524875 -0.008704781 7 6 -0.026220561 -0.006291295 0.005140969 8 1 -0.006247899 0.003550545 0.004965121 9 1 0.004005009 0.006745938 0.004178537 10 1 0.006183148 -0.004921203 -0.007829219 11 1 0.006182884 0.004916105 -0.007832452 12 1 0.004010013 -0.006746454 0.004178572 13 1 -0.007774795 -0.005728105 0.007793729 14 1 -0.001074343 -0.005210283 -0.009906697 15 1 -0.007770893 0.005727474 0.007793668 16 1 -0.001079098 0.005209863 -0.009907382 ------------------------------------------------------------------- Cartesian Forces: Max 0.036572548 RMS 0.012078394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021494641 RMS 0.003280039 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 --- -0.01998 0.00084 0.00234 0.00700 0.00794 Eigenvalues --- 0.00843 0.00980 0.01047 0.01111 0.01168 Eigenvalues --- 0.01485 0.01600 0.01782 0.01850 0.01858 Eigenvalues --- 0.02294 0.02626 0.02955 0.03284 0.04131 Eigenvalues --- 0.04171 0.05178 0.05309 0.05610 0.07444 Eigenvalues --- 0.07783 0.09410 0.10641 0.22449 0.22746 Eigenvalues --- 0.25728 0.25816 0.26681 0.26810 0.27625 Eigenvalues --- 0.27635 0.31474 0.32685 0.32794 0.36057 Eigenvalues --- 0.37762 0.51383 Eigenvectors required to have negative eigenvalues: R8 R3 R4 R11 D58 1 0.33986 0.33985 0.22104 0.22102 -0.17520 D75 D30 D35 R17 R25 1 0.17519 0.16203 -0.16202 0.16193 0.16193 RFO step: Lambda0=6.230554975D-03 Lambda=-1.01079607D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.481 Iteration 1 RMS(Cart)= 0.01483759 RMS(Int)= 0.00017337 Iteration 2 RMS(Cart)= 0.00011916 RMS(Int)= 0.00010697 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61337 0.02149 0.00000 0.00647 0.00658 2.61995 R2 5.12370 0.00723 0.00000 0.10749 0.10748 5.23118 R3 4.00488 -0.00192 0.00000 0.09248 0.09241 4.09729 R4 4.86907 -0.00224 0.00000 0.09268 0.09277 4.96184 R5 4.47626 -0.00091 0.00000 0.03544 0.03550 4.51176 R6 2.07802 -0.00881 0.00000 -0.01505 -0.01522 2.06280 R7 2.07911 -0.00680 0.00000 -0.01357 -0.01369 2.06542 R8 4.00477 -0.00192 0.00000 0.09249 0.09242 4.09719 R9 5.12360 0.00723 0.00000 0.10750 0.10749 5.23109 R10 4.47631 -0.00091 0.00000 0.03543 0.03549 4.51180 R11 4.86882 -0.00224 0.00000 0.09271 0.09280 4.96163 R12 2.07802 -0.00881 0.00000 -0.01505 -0.01522 2.06280 R13 2.07911 -0.00680 0.00000 -0.01357 -0.01369 2.06542 R14 2.61131 0.01166 0.00000 0.00383 0.00357 2.61488 R15 2.08015 -0.00772 0.00000 -0.01564 -0.01567 2.06448 R16 2.07660 -0.00513 0.00000 -0.01087 -0.01106 2.06554 R17 4.53926 -0.00147 0.00000 0.06679 0.06700 4.60626 R18 4.51812 -0.00247 0.00000 0.07103 0.07112 4.58923 R19 2.08217 -0.00849 0.00000 -0.01186 -0.01186 2.07031 R20 2.64085 -0.00547 0.00000 0.00359 0.00347 2.64432 R21 2.61133 0.01165 0.00000 0.00383 0.00356 2.61489 R22 2.08218 -0.00849 0.00000 -0.01186 -0.01186 2.07032 R23 2.07659 -0.00512 0.00000 -0.01086 -0.01105 2.06553 R24 2.08014 -0.00772 0.00000 -0.01564 -0.01567 2.06448 R25 4.53942 -0.00147 0.00000 0.06677 0.06698 4.60640 R26 4.51811 -0.00246 0.00000 0.07105 0.07113 4.58924 A1 1.57346 -0.00263 0.00000 -0.00033 -0.00035 1.57311 A2 1.91881 -0.00108 0.00000 -0.00545 -0.00540 1.91341 A3 2.34787 -0.00220 0.00000 -0.01740 -0.01716 2.33071 A4 1.72157 0.00016 0.00000 0.00090 0.00087 1.72244 A5 2.09462 -0.00040 0.00000 0.00220 0.00222 2.09684 A6 2.09421 -0.00019 0.00000 0.00300 0.00293 2.09714 A7 0.83721 0.00065 0.00000 -0.01870 -0.01843 0.81879 A8 0.87201 -0.00019 0.00000 -0.01900 -0.01888 0.85313 A9 1.41676 0.00239 0.00000 0.00414 0.00402 1.42078 A10 2.09769 0.00292 0.00000 -0.01561 -0.01548 2.08221 A11 0.76354 -0.00225 0.00000 -0.01762 -0.01749 0.74604 A12 1.32936 0.00232 0.00000 0.00277 0.00267 1.33203 A13 1.37966 0.00208 0.00000 0.00257 0.00242 1.38208 A14 2.05709 0.00049 0.00000 -0.01305 -0.01308 2.04401 A15 1.28712 0.00197 0.00000 0.00075 0.00076 1.28788 A16 2.01197 -0.00050 0.00000 0.00017 0.00013 2.01211 A17 1.91883 -0.00108 0.00000 -0.00545 -0.00540 1.91343 A18 1.57350 -0.00264 0.00000 -0.00034 -0.00036 1.57314 A19 1.72160 0.00016 0.00000 0.00089 0.00086 1.72246 A20 2.34793 -0.00220 0.00000 -0.01741 -0.01717 2.33076 A21 2.09459 -0.00040 0.00000 0.00221 0.00223 2.09682 A22 2.09422 -0.00019 0.00000 0.00300 0.00293 2.09714 A23 0.87203 -0.00019 0.00000 -0.01901 -0.01889 0.85314 A24 0.83724 0.00065 0.00000 -0.01870 -0.01843 0.81881 A25 1.41669 0.00239 0.00000 0.00416 0.00404 1.42073 A26 2.09776 0.00292 0.00000 -0.01562 -0.01549 2.08227 A27 0.76355 -0.00225 0.00000 -0.01762 -0.01749 0.74606 A28 2.05705 0.00049 0.00000 -0.01304 -0.01307 2.04399 A29 1.28718 0.00198 0.00000 0.00074 0.00075 1.28793 A30 1.32933 0.00232 0.00000 0.00277 0.00268 1.33200 A31 1.37968 0.00208 0.00000 0.00257 0.00242 1.38210 A32 2.01198 -0.00050 0.00000 0.00017 0.00013 2.01211 A33 2.11622 -0.00103 0.00000 -0.00240 -0.00237 2.11385 A34 2.09435 -0.00062 0.00000 0.00214 0.00198 2.09633 A35 1.56561 0.00211 0.00000 0.01929 0.01921 1.58481 A36 2.20893 -0.00075 0.00000 0.00047 0.00058 2.20951 A37 2.00260 -0.00013 0.00000 -0.00046 -0.00035 2.00225 A38 2.01512 0.00017 0.00000 -0.03248 -0.03241 1.98271 A39 1.26890 0.00265 0.00000 -0.01472 -0.01488 1.25402 A40 1.47878 0.00212 0.00000 0.01560 0.01559 1.49437 A41 1.54184 0.00254 0.00000 0.01377 0.01374 1.55558 A42 0.79625 -0.00293 0.00000 -0.01854 -0.01832 0.77792 A43 2.14584 -0.00068 0.00000 -0.01452 -0.01443 2.13141 A44 1.56814 0.00264 0.00000 0.00034 0.00035 1.56849 A45 2.08825 -0.00023 0.00000 -0.00623 -0.00622 2.08203 A46 2.11501 0.00122 0.00000 0.00470 0.00467 2.11968 A47 2.06638 -0.00118 0.00000 -0.00160 -0.00177 2.06462 A48 1.56809 0.00263 0.00000 0.00034 0.00035 1.56845 A49 2.14577 -0.00068 0.00000 -0.01449 -0.01440 2.13137 A50 2.11508 0.00121 0.00000 0.00467 0.00465 2.11972 A51 2.06635 -0.00118 0.00000 -0.00159 -0.00175 2.06459 A52 2.08819 -0.00022 0.00000 -0.00620 -0.00620 2.08199 A53 2.09435 -0.00062 0.00000 0.00213 0.00198 2.09632 A54 2.11616 -0.00103 0.00000 -0.00237 -0.00234 2.11382 A55 1.56565 0.00211 0.00000 0.01928 0.01920 1.58484 A56 2.20892 -0.00074 0.00000 0.00047 0.00059 2.20950 A57 2.00265 -0.00013 0.00000 -0.00049 -0.00038 2.00227 A58 1.47885 0.00212 0.00000 0.01559 0.01558 1.49443 A59 1.54195 0.00253 0.00000 0.01375 0.01372 1.55567 A60 2.01502 0.00017 0.00000 -0.03246 -0.03239 1.98263 A61 1.26882 0.00265 0.00000 -0.01471 -0.01487 1.25395 A62 0.79623 -0.00293 0.00000 -0.01854 -0.01832 0.77791 D1 -0.40652 -0.00081 0.00000 0.01272 0.01251 -0.39401 D2 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D3 -0.86285 0.00074 0.00000 0.01955 0.01943 -0.84342 D4 -0.35838 -0.00032 0.00000 0.01089 0.01068 -0.34771 D5 1.39420 0.00127 0.00000 0.00439 0.00425 1.39845 D6 -2.19222 -0.00163 0.00000 0.01816 0.01804 -2.17417 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.40655 0.00081 0.00000 -0.01273 -0.01252 0.39403 D9 -0.45633 0.00155 0.00000 0.00683 0.00692 -0.44941 D10 0.04814 0.00050 0.00000 -0.00183 -0.00184 0.04630 D11 1.80072 0.00208 0.00000 -0.00833 -0.00826 1.79246 D12 -1.78569 -0.00081 0.00000 0.00544 0.00553 -1.78017 D13 -0.04814 -0.00050 0.00000 0.00182 0.00183 -0.04631 D14 0.35841 0.00032 0.00000 -0.01090 -0.01069 0.34772 D15 -0.50447 0.00106 0.00000 0.00865 0.00876 -0.49572 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 1.75258 0.00158 0.00000 -0.00650 -0.00643 1.74615 D18 -1.83384 -0.00131 0.00000 0.00726 0.00736 -1.82647 D19 0.45633 -0.00155 0.00000 -0.00683 -0.00692 0.44941 D20 0.86288 -0.00074 0.00000 -0.01956 -0.01944 0.84344 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.50447 -0.00106 0.00000 -0.00866 -0.00876 0.49571 D23 2.25705 0.00053 0.00000 -0.01516 -0.01518 2.24187 D24 -1.32936 -0.00236 0.00000 -0.00139 -0.00139 -1.33075 D25 -1.80075 -0.00208 0.00000 0.00834 0.00827 -1.79248 D26 -1.39421 -0.00127 0.00000 -0.00439 -0.00425 -1.39845 D27 -2.25709 -0.00053 0.00000 0.01517 0.01519 -2.24189 D28 -1.75262 -0.00158 0.00000 0.00651 0.00644 -1.74618 D29 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00002 D30 2.69674 -0.00289 0.00000 0.01378 0.01380 2.71054 D31 1.78561 0.00081 0.00000 -0.00542 -0.00551 1.78010 D32 2.19216 0.00163 0.00000 -0.01815 -0.01803 2.17412 D33 1.32928 0.00237 0.00000 0.00141 0.00141 1.33069 D34 1.83375 0.00131 0.00000 -0.00725 -0.00735 1.82640 D35 -2.69686 0.00289 0.00000 -0.01375 -0.01377 -2.71063 D36 -0.00009 0.00000 0.00000 0.00002 0.00002 -0.00007 D37 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D38 -2.17113 -0.00027 0.00000 0.00815 0.00815 -2.16298 D39 -2.79826 0.00087 0.00000 0.00176 0.00164 -2.79662 D40 1.31385 0.00060 0.00000 0.00989 0.00977 1.32362 D41 -1.76604 -0.00249 0.00000 -0.00456 -0.00463 -1.77067 D42 2.34607 -0.00276 0.00000 0.00357 0.00351 2.34957 D43 2.10102 -0.00015 0.00000 0.00194 0.00198 2.10300 D44 -0.07006 -0.00042 0.00000 0.01008 0.01012 -0.05994 D45 -2.18936 0.00090 0.00000 0.00307 0.00300 -2.18636 D46 1.92275 0.00063 0.00000 0.01120 0.01114 1.93388 D47 2.17113 0.00027 0.00000 -0.00814 -0.00815 2.16299 D48 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D49 -2.34606 0.00276 0.00000 -0.00357 -0.00351 -2.34957 D50 1.76594 0.00249 0.00000 0.00458 0.00465 1.77059 D51 -1.31385 -0.00060 0.00000 -0.00989 -0.00977 -1.32362 D52 2.79815 -0.00087 0.00000 -0.00173 -0.00161 2.79655 D53 0.07009 0.00042 0.00000 -0.01008 -0.01012 0.05997 D54 -2.10110 0.00015 0.00000 -0.00192 -0.00196 -2.10306 D55 -1.92269 -0.00063 0.00000 -0.01122 -0.01115 -1.93384 D56 2.18931 -0.00090 0.00000 -0.00306 -0.00299 2.18632 D57 -2.71637 0.00144 0.00000 -0.03312 -0.03315 -2.74953 D58 0.60415 0.00279 0.00000 -0.01252 -0.01248 0.59167 D59 0.01133 -0.00361 0.00000 -0.03526 -0.03531 -0.02398 D60 -2.95133 -0.00226 0.00000 -0.01466 -0.01463 -2.96597 D61 1.47281 0.00011 0.00000 -0.00615 -0.00622 1.46659 D62 -1.48985 0.00146 0.00000 0.01445 0.01445 -1.47540 D63 1.97898 -0.00100 0.00000 -0.01113 -0.01111 1.96787 D64 -0.98369 0.00034 0.00000 0.00947 0.00956 -0.97412 D65 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D66 -0.72927 0.00172 0.00000 0.00277 0.00298 -0.72629 D67 2.23539 0.00048 0.00000 -0.01800 -0.01790 2.21749 D68 0.72939 -0.00172 0.00000 -0.00280 -0.00301 0.72638 D69 0.00010 0.00000 0.00000 -0.00002 -0.00002 0.00007 D70 2.96475 -0.00124 0.00000 -0.02079 -0.02090 2.94385 D71 -2.23546 -0.00048 0.00000 0.01802 0.01792 -2.21754 D72 -2.96475 0.00124 0.00000 0.02080 0.02091 -2.94384 D73 -0.00010 0.00000 0.00000 0.00003 0.00003 -0.00007 D74 2.95129 0.00226 0.00000 0.01467 0.01465 2.96594 D75 -0.60419 -0.00279 0.00000 0.01252 0.01249 -0.59170 D76 1.48970 -0.00146 0.00000 -0.01442 -0.01442 1.47528 D77 0.98349 -0.00034 0.00000 -0.00943 -0.00952 0.97397 D78 -0.01118 0.00361 0.00000 0.03522 0.03527 0.02409 D79 2.71652 -0.00145 0.00000 0.03307 0.03311 2.74964 D80 -1.47277 -0.00012 0.00000 0.00613 0.00620 -1.46657 D81 -1.97899 0.00101 0.00000 0.01112 0.01111 -1.96788 Item Value Threshold Converged? Maximum Force 0.021495 0.000450 NO RMS Force 0.003280 0.000300 NO Maximum Displacement 0.063480 0.001800 NO RMS Displacement 0.014864 0.001200 NO Predicted change in Energy=-1.483367D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.489556 -0.693316 -0.258322 2 6 0 -1.489646 0.693100 -0.258297 3 6 0 0.401232 1.421641 0.512826 4 6 0 1.278455 0.699768 -0.277174 5 1 0 1.854457 1.219099 -1.050980 6 6 0 1.278596 -0.699546 -0.277146 7 6 0 0.401478 -1.421616 0.512801 8 1 0 1.854658 -1.218770 -1.050982 9 1 0 0.304377 -2.501951 0.378005 10 1 0 0.091694 -1.053914 1.493786 11 1 0 0.091565 1.053891 1.493831 12 1 0 0.303888 2.501959 0.378044 13 1 0 -1.334115 1.241209 -1.189399 14 1 0 -2.020619 1.242134 0.523507 15 1 0 -1.333976 -1.241390 -1.189436 16 1 0 -2.020402 -1.242446 0.523499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386416 0.000000 3 C 2.939862 2.168138 0.000000 4 C 3.098859 2.768174 1.383734 0.000000 5 H 3.932945 3.476787 2.144382 1.095563 0.000000 6 C 2.768223 3.098868 2.427604 1.399315 2.147472 7 C 2.168193 2.939892 2.843257 2.427637 3.395576 8 H 3.476806 3.932934 3.395543 2.147459 2.437869 9 H 2.625694 3.719106 3.927103 3.410146 4.276793 10 H 2.387523 2.936408 2.680759 2.760453 3.840541 11 H 2.936446 2.387541 1.092477 2.161150 3.100185 12 H 3.719030 2.625579 1.093036 2.151042 2.468218 13 H 2.152545 1.091588 2.437530 2.819723 3.191652 14 H 2.153892 1.092972 2.428517 3.437898 4.182792 15 H 1.091587 2.152557 3.605603 3.380106 4.029799 16 H 1.092971 2.153890 3.600247 3.910976 4.853114 6 7 8 9 10 6 C 0.000000 7 C 1.383740 0.000000 8 H 1.095565 2.144364 0.000000 9 H 2.151043 1.093034 2.468183 0.000000 10 H 2.161137 1.092475 3.100172 1.840384 0.000000 11 H 2.760425 2.680783 3.840515 3.732877 2.107805 12 H 3.410127 3.927101 4.276777 5.003910 3.732846 13 H 3.380088 3.605607 4.029756 4.376375 3.807887 14 H 3.911008 3.600309 4.853126 4.409643 3.267283 15 H 2.819823 2.437600 3.191719 2.594241 3.044234 16 H 3.437900 2.428521 4.182779 2.648041 2.331941 11 12 13 14 15 11 H 0.000000 12 H 1.840370 0.000000 13 H 3.044236 2.594113 0.000000 14 H 2.332012 2.647952 1.845355 0.000000 15 H 3.807939 4.376328 2.482599 3.094114 0.000000 16 H 3.267278 4.409540 3.094115 2.484579 1.845353 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 1.493615 0.693302 -0.244782 2 6 0 1.493693 -0.693113 -0.244760 3 6 0 -0.404527 -1.421638 0.508126 4 6 0 -1.274099 -0.699756 -0.290278 5 1 0 -1.842631 -1.219079 -1.069594 6 6 0 -1.274227 0.699559 -0.290248 7 6 0 -0.404746 1.421619 0.508107 8 1 0 -1.842810 1.218790 -1.069591 9 1 0 -0.306342 2.501953 0.374254 10 1 0 -0.104422 1.053911 1.492027 11 1 0 -0.104313 -1.053894 1.492067 12 1 0 -0.305901 -2.501957 0.374284 13 1 0 1.347125 -1.241219 -1.177317 14 1 0 2.017110 -1.242154 0.542118 15 1 0 1.347010 1.241380 -1.177349 16 1 0 2.016917 1.242425 0.542114 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3601031 3.7322607 2.3928269 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2083581724 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 221 IAlg= 4 N= 110 NDim= 110 NE2= 134031 trying DSYEV. SCF Done: E(RB3LYP) = -234.542660068 A.U. after 13 cycles Convg = 0.2511D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005451957 -0.020222854 0.003404184 2 6 0.005449248 0.020221767 0.003400583 3 6 -0.016324331 0.002950470 0.001014067 4 6 0.014912211 -0.005872776 -0.003791728 5 1 -0.003564579 -0.001800456 0.002436209 6 6 0.014903726 0.005867000 -0.003807404 7 6 -0.016316588 -0.002939568 0.001014144 8 1 -0.003561670 0.001799920 0.002438343 9 1 0.002823759 0.003325924 0.002713289 10 1 0.003838978 -0.002727713 -0.003783542 11 1 0.003838540 0.002724972 -0.003785585 12 1 0.002827053 -0.003325737 0.002713469 13 1 -0.005287451 -0.003198861 0.003601404 14 1 -0.001851484 -0.002959011 -0.005584122 15 1 -0.005284621 0.003198254 0.003601612 16 1 -0.001854747 0.002958668 -0.005584924 ------------------------------------------------------------------- Cartesian Forces: Max 0.020222854 RMS 0.007002145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011750578 RMS 0.001835076 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01930 0.00084 0.00234 0.00701 0.00796 Eigenvalues --- 0.00843 0.00980 0.01047 0.01096 0.01168 Eigenvalues --- 0.01478 0.01599 0.01755 0.01847 0.01858 Eigenvalues --- 0.02285 0.02626 0.02954 0.03271 0.04129 Eigenvalues --- 0.04171 0.05177 0.05308 0.05608 0.07443 Eigenvalues --- 0.07782 0.09407 0.10639 0.22443 0.22747 Eigenvalues --- 0.25726 0.25840 0.26678 0.26817 0.27621 Eigenvalues --- 0.27634 0.31460 0.32686 0.32794 0.36058 Eigenvalues --- 0.37758 0.51379 Eigenvectors required to have negative eigenvalues: R8 R3 R4 R11 D58 1 0.33919 0.33919 0.22256 0.22254 -0.17459 D75 R17 R25 D30 D35 1 0.17459 0.16370 0.16370 0.16231 -0.16230 RFO step: Lambda0=3.047249997D-03 Lambda=-4.76170299D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.581 Iteration 1 RMS(Cart)= 0.01541765 RMS(Int)= 0.00016492 Iteration 2 RMS(Cart)= 0.00011320 RMS(Int)= 0.00010183 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61995 0.01175 0.00000 0.00111 0.00121 2.62116 R2 5.23118 0.00437 0.00000 0.10384 0.10382 5.33500 R3 4.09729 -0.00146 0.00000 0.08624 0.08622 4.18351 R4 4.96184 -0.00104 0.00000 0.09792 0.09799 5.05984 R5 4.51176 -0.00048 0.00000 0.03401 0.03402 4.54579 R6 2.06280 -0.00451 0.00000 -0.00898 -0.00913 2.05367 R7 2.06542 -0.00351 0.00000 -0.00810 -0.00820 2.05721 R8 4.09719 -0.00146 0.00000 0.08625 0.08624 4.18343 R9 5.23109 0.00437 0.00000 0.10386 0.10384 5.33493 R10 4.51180 -0.00048 0.00000 0.03400 0.03401 4.54581 R11 4.96163 -0.00104 0.00000 0.09797 0.09804 5.05967 R12 2.06280 -0.00451 0.00000 -0.00898 -0.00913 2.05367 R13 2.06542 -0.00351 0.00000 -0.00810 -0.00820 2.05721 R14 2.61488 0.00657 0.00000 0.00001 -0.00024 2.61464 R15 2.06448 -0.00401 0.00000 -0.00967 -0.00966 2.05482 R16 2.06554 -0.00262 0.00000 -0.00682 -0.00696 2.05857 R17 4.60626 -0.00068 0.00000 0.07319 0.07337 4.67964 R18 4.58923 -0.00112 0.00000 0.07651 0.07658 4.66581 R19 2.07031 -0.00445 0.00000 -0.00730 -0.00730 2.06301 R20 2.64432 -0.00301 0.00000 0.00577 0.00566 2.64999 R21 2.61489 0.00656 0.00000 0.00000 -0.00024 2.61465 R22 2.07032 -0.00445 0.00000 -0.00730 -0.00730 2.06301 R23 2.06553 -0.00262 0.00000 -0.00681 -0.00696 2.05857 R24 2.06448 -0.00401 0.00000 -0.00967 -0.00966 2.05482 R25 4.60640 -0.00068 0.00000 0.07315 0.07334 4.67973 R26 4.58924 -0.00112 0.00000 0.07653 0.07660 4.66584 A1 1.57311 -0.00141 0.00000 0.00040 0.00038 1.57349 A2 1.91341 -0.00059 0.00000 -0.00437 -0.00434 1.90907 A3 2.33071 -0.00119 0.00000 -0.01591 -0.01570 2.31502 A4 1.72244 0.00003 0.00000 0.00120 0.00117 1.72361 A5 2.09684 -0.00027 0.00000 0.00074 0.00077 2.09761 A6 2.09714 -0.00023 0.00000 0.00058 0.00055 2.09769 A7 0.81879 0.00034 0.00000 -0.01831 -0.01805 0.80074 A8 0.85313 -0.00012 0.00000 -0.01799 -0.01787 0.83526 A9 1.42078 0.00150 0.00000 0.00904 0.00894 1.42972 A10 2.08221 0.00178 0.00000 -0.01154 -0.01143 2.07078 A11 0.74604 -0.00117 0.00000 -0.01602 -0.01592 0.73012 A12 1.33203 0.00146 0.00000 0.00667 0.00664 1.33866 A13 1.38208 0.00134 0.00000 0.00657 0.00642 1.38850 A14 2.04401 0.00051 0.00000 -0.00699 -0.00701 2.03700 A15 1.28788 0.00128 0.00000 0.00357 0.00360 1.29148 A16 2.01211 -0.00024 0.00000 -0.00019 -0.00019 2.01192 A17 1.91343 -0.00059 0.00000 -0.00437 -0.00434 1.90909 A18 1.57314 -0.00141 0.00000 0.00040 0.00037 1.57351 A19 1.72246 0.00003 0.00000 0.00119 0.00116 1.72362 A20 2.33076 -0.00119 0.00000 -0.01592 -0.01571 2.31505 A21 2.09682 -0.00027 0.00000 0.00075 0.00078 2.09760 A22 2.09714 -0.00023 0.00000 0.00058 0.00055 2.09769 A23 0.85314 -0.00012 0.00000 -0.01799 -0.01788 0.83527 A24 0.81881 0.00034 0.00000 -0.01831 -0.01805 0.80076 A25 1.42073 0.00150 0.00000 0.00906 0.00896 1.42969 A26 2.08227 0.00178 0.00000 -0.01156 -0.01145 2.07082 A27 0.74606 -0.00117 0.00000 -0.01602 -0.01592 0.73014 A28 2.04399 0.00051 0.00000 -0.00698 -0.00700 2.03699 A29 1.28793 0.00128 0.00000 0.00355 0.00358 1.29151 A30 1.33200 0.00146 0.00000 0.00668 0.00665 1.33865 A31 1.38210 0.00134 0.00000 0.00656 0.00641 1.38851 A32 2.01211 -0.00024 0.00000 -0.00019 -0.00019 2.01192 A33 2.11385 -0.00068 0.00000 -0.00332 -0.00326 2.11059 A34 2.09633 -0.00045 0.00000 0.00068 0.00044 2.09677 A35 1.58481 0.00143 0.00000 0.02131 0.02121 1.60603 A36 2.20951 -0.00005 0.00000 0.00327 0.00335 2.21287 A37 2.00225 -0.00013 0.00000 -0.00109 -0.00097 2.00127 A38 1.98271 0.00027 0.00000 -0.03090 -0.03081 1.95190 A39 1.25402 0.00152 0.00000 -0.01519 -0.01532 1.23870 A40 1.49437 0.00141 0.00000 0.01927 0.01930 1.51367 A41 1.55558 0.00160 0.00000 0.01792 0.01787 1.57345 A42 0.77792 -0.00150 0.00000 -0.01678 -0.01656 0.76137 A43 2.13141 -0.00034 0.00000 -0.01255 -0.01249 2.11892 A44 1.56849 0.00141 0.00000 -0.00040 -0.00037 1.56811 A45 2.08203 -0.00011 0.00000 -0.00562 -0.00566 2.07637 A46 2.11968 0.00054 0.00000 0.00440 0.00439 2.12407 A47 2.06462 -0.00059 0.00000 -0.00246 -0.00262 2.06200 A48 1.56845 0.00141 0.00000 -0.00040 -0.00037 1.56808 A49 2.13137 -0.00034 0.00000 -0.01252 -0.01246 2.11891 A50 2.11972 0.00054 0.00000 0.00438 0.00437 2.12409 A51 2.06459 -0.00059 0.00000 -0.00245 -0.00261 2.06198 A52 2.08199 -0.00011 0.00000 -0.00560 -0.00564 2.07635 A53 2.09632 -0.00045 0.00000 0.00068 0.00044 2.09677 A54 2.11382 -0.00068 0.00000 -0.00330 -0.00324 2.11058 A55 1.58484 0.00143 0.00000 0.02129 0.02120 1.60604 A56 2.20950 -0.00005 0.00000 0.00326 0.00335 2.21286 A57 2.00227 -0.00014 0.00000 -0.00110 -0.00099 2.00129 A58 1.49443 0.00140 0.00000 0.01926 0.01928 1.51372 A59 1.55567 0.00159 0.00000 0.01790 0.01784 1.57351 A60 1.98263 0.00027 0.00000 -0.03088 -0.03079 1.95184 A61 1.25395 0.00152 0.00000 -0.01517 -0.01530 1.23865 A62 0.77791 -0.00150 0.00000 -0.01678 -0.01655 0.76135 D1 -0.39401 -0.00039 0.00000 0.01313 0.01294 -0.38107 D2 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D3 -0.84342 0.00041 0.00000 0.01843 0.01832 -0.82510 D4 -0.34771 -0.00018 0.00000 0.01142 0.01119 -0.33652 D5 1.39845 0.00093 0.00000 0.01067 0.01053 1.40898 D6 -2.17417 -0.00108 0.00000 0.01364 0.01352 -2.16065 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.39403 0.00039 0.00000 -0.01314 -0.01295 0.38108 D9 -0.44941 0.00079 0.00000 0.00529 0.00538 -0.44403 D10 0.04630 0.00021 0.00000 -0.00172 -0.00176 0.04455 D11 1.79246 0.00132 0.00000 -0.00246 -0.00241 1.79005 D12 -1.78017 -0.00070 0.00000 0.00051 0.00058 -1.77959 D13 -0.04631 -0.00021 0.00000 0.00172 0.00175 -0.04455 D14 0.34772 0.00017 0.00000 -0.01142 -0.01119 0.33653 D15 -0.49572 0.00058 0.00000 0.00701 0.00714 -0.48858 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 1.74615 0.00111 0.00000 -0.00075 -0.00065 1.74550 D18 -1.82647 -0.00091 0.00000 0.00223 0.00233 -1.82414 D19 0.44941 -0.00079 0.00000 -0.00530 -0.00538 0.44403 D20 0.84344 -0.00041 0.00000 -0.01844 -0.01833 0.82511 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.49571 -0.00058 0.00000 -0.00702 -0.00714 0.48858 D23 2.24187 0.00052 0.00000 -0.00776 -0.00779 2.23408 D24 -1.33075 -0.00149 0.00000 -0.00479 -0.00480 -1.33556 D25 -1.79248 -0.00132 0.00000 0.00248 0.00242 -1.79006 D26 -1.39845 -0.00093 0.00000 -0.01066 -0.01053 -1.40898 D27 -2.24189 -0.00052 0.00000 0.00777 0.00780 -2.23409 D28 -1.74618 -0.00111 0.00000 0.00076 0.00067 -1.74551 D29 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D30 2.71054 -0.00202 0.00000 0.00299 0.00300 2.71354 D31 1.78010 0.00070 0.00000 -0.00049 -0.00056 1.77954 D32 2.17412 0.00109 0.00000 -0.01363 -0.01351 2.16062 D33 1.33069 0.00149 0.00000 0.00481 0.00482 1.33551 D34 1.82640 0.00091 0.00000 -0.00221 -0.00231 1.82409 D35 -2.71063 0.00202 0.00000 -0.00295 -0.00297 -2.71360 D36 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00005 D37 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00002 D38 -2.16298 -0.00019 0.00000 0.00864 0.00864 -2.15435 D39 -2.79662 0.00047 0.00000 0.00028 0.00018 -2.79644 D40 1.32362 0.00028 0.00000 0.00890 0.00880 1.33242 D41 -1.77067 -0.00131 0.00000 -0.00437 -0.00443 -1.77510 D42 2.34957 -0.00150 0.00000 0.00425 0.00419 2.35377 D43 2.10300 -0.00016 0.00000 -0.00008 -0.00001 2.10299 D44 -0.05994 -0.00034 0.00000 0.00854 0.00861 -0.05133 D45 -2.18636 0.00054 0.00000 0.00365 0.00359 -2.18277 D46 1.93388 0.00035 0.00000 0.01227 0.01221 1.94609 D47 2.16299 0.00019 0.00000 -0.00864 -0.00864 2.15435 D48 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00002 D49 -2.34957 0.00150 0.00000 -0.00426 -0.00420 -2.35377 D50 1.77059 0.00132 0.00000 0.00439 0.00445 1.77504 D51 -1.32362 -0.00028 0.00000 -0.00890 -0.00880 -1.33242 D52 2.79655 -0.00046 0.00000 -0.00025 -0.00015 2.79640 D53 0.05997 0.00034 0.00000 -0.00855 -0.00862 0.05135 D54 -2.10306 0.00016 0.00000 0.00010 0.00003 -2.10302 D55 -1.93384 -0.00035 0.00000 -0.01229 -0.01223 -1.94607 D56 2.18632 -0.00054 0.00000 -0.00363 -0.00357 2.18275 D57 -2.74953 0.00102 0.00000 -0.02983 -0.02986 -2.77939 D58 0.59167 0.00202 0.00000 -0.00798 -0.00793 0.58374 D59 -0.02398 -0.00254 0.00000 -0.04051 -0.04055 -0.06453 D60 -2.96597 -0.00154 0.00000 -0.01866 -0.01862 -2.98458 D61 1.46659 -0.00007 0.00000 -0.00587 -0.00594 1.46065 D62 -1.47540 0.00093 0.00000 0.01598 0.01599 -1.45941 D63 1.96787 -0.00055 0.00000 -0.00835 -0.00831 1.95956 D64 -0.97412 0.00045 0.00000 0.01350 0.01362 -0.96050 D65 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D66 -0.72629 0.00124 0.00000 0.00558 0.00579 -0.72050 D67 2.21749 0.00031 0.00000 -0.01636 -0.01625 2.20123 D68 0.72638 -0.00124 0.00000 -0.00562 -0.00582 0.72056 D69 0.00007 0.00000 0.00000 -0.00003 -0.00003 0.00005 D70 2.94385 -0.00094 0.00000 -0.02197 -0.02207 2.92178 D71 -2.21754 -0.00031 0.00000 0.01638 0.01628 -2.20126 D72 -2.94384 0.00094 0.00000 0.02197 0.02208 -2.92177 D73 -0.00007 0.00000 0.00000 0.00003 0.00003 -0.00003 D74 2.96594 0.00154 0.00000 0.01867 0.01863 2.98457 D75 -0.59170 -0.00202 0.00000 0.00800 0.00794 -0.58376 D76 1.47528 -0.00093 0.00000 -0.01594 -0.01596 1.45933 D77 0.97397 -0.00045 0.00000 -0.01345 -0.01357 0.96040 D78 0.02409 0.00254 0.00000 0.04046 0.04050 0.06459 D79 2.74964 -0.00102 0.00000 0.02979 0.02981 2.77945 D80 -1.46657 0.00007 0.00000 0.00585 0.00592 -1.46065 D81 -1.96788 0.00055 0.00000 0.00834 0.00830 -1.95958 Item Value Threshold Converged? Maximum Force 0.011751 0.000450 NO RMS Force 0.001835 0.000300 NO Maximum Displacement 0.069425 0.001800 NO RMS Displacement 0.015437 0.001200 NO Predicted change in Energy=-7.687787D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.521057 -0.693640 -0.263290 2 6 0 -1.521152 0.693417 -0.263269 3 6 0 0.418152 1.428237 0.511286 4 6 0 1.301958 0.701266 -0.266385 5 1 0 1.868541 1.216253 -1.044575 6 6 0 1.302093 -0.701047 -0.266374 7 6 0 0.418400 -1.428201 0.511261 8 1 0 1.868754 -1.215925 -1.044580 9 1 0 0.338951 -2.507292 0.385029 10 1 0 0.093974 -1.059722 1.481481 11 1 0 0.093830 1.059696 1.481518 12 1 0 0.338480 2.507314 0.385067 13 1 0 -1.370853 1.239830 -1.190567 14 1 0 -2.043750 1.240788 0.519287 15 1 0 -1.370693 -1.240015 -1.190600 16 1 0 -2.043542 -1.241108 0.519273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387058 0.000000 3 C 2.977056 2.213774 0.000000 4 C 3.148839 2.823123 1.383609 0.000000 5 H 3.968309 3.517643 2.137585 1.091699 0.000000 6 C 2.823161 3.148849 2.433096 1.402312 2.145344 7 C 2.213821 2.977083 2.856438 2.433113 3.393622 8 H 3.517672 3.968312 3.393606 2.145336 2.432179 9 H 2.677551 3.758299 3.938350 3.412707 4.271792 10 H 2.405528 2.954027 2.690039 2.759590 3.835376 11 H 2.954048 2.405537 1.087363 2.154811 3.091158 12 H 3.758238 2.677460 1.089351 2.148137 2.460041 13 H 2.149584 1.086756 2.476356 2.878903 3.242768 14 H 2.151197 1.088631 2.469040 3.478811 4.213346 15 H 1.086756 2.149591 3.635375 3.430132 4.067827 16 H 1.088630 2.151197 3.631171 3.947461 4.877360 6 7 8 9 10 6 C 0.000000 7 C 1.383612 0.000000 8 H 1.091700 2.137576 0.000000 9 H 2.148136 1.089350 2.460022 0.000000 10 H 2.154807 1.087362 3.091153 1.832397 0.000000 11 H 2.759572 2.690051 3.835359 3.739756 2.119418 12 H 3.412698 3.938349 4.271784 5.014606 3.739739 13 H 3.430128 3.635387 4.067813 4.409859 3.817525 14 H 3.947486 3.631219 4.877377 4.443354 3.284513 15 H 2.878970 2.476409 3.242826 2.647920 3.052502 16 H 3.478819 2.469054 4.213352 2.701391 2.351111 11 12 13 14 15 11 H 0.000000 12 H 1.832391 0.000000 13 H 3.052505 2.647821 0.000000 14 H 2.351155 2.701318 1.837496 0.000000 15 H 3.817553 4.409816 2.479845 3.087248 0.000000 16 H 3.284505 4.443277 3.087251 2.481896 1.837496 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 1.529186 0.693605 -0.237409 2 6 0 1.529248 -0.693452 -0.237393 3 6 0 -0.423772 -1.428230 0.501938 4 6 0 -1.293344 -0.701233 -0.291595 5 1 0 -1.845764 -1.216203 -1.079912 6 6 0 -1.293445 0.701079 -0.291578 7 6 0 -0.423952 1.428209 0.501924 8 1 0 -1.845920 1.215975 -1.079908 9 1 0 -0.342205 2.507298 0.377156 10 1 0 -0.117144 1.059717 1.477854 11 1 0 -0.117051 -1.059701 1.477882 12 1 0 -0.341854 -2.507308 0.377176 13 1 0 1.395741 -1.239857 -1.167263 14 1 0 2.037587 -1.240840 0.554488 15 1 0 1.395640 1.239988 -1.167285 16 1 0 2.037439 1.241057 0.554483 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3490425 3.6151897 2.3351553 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8723555109 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543431761 A.U. after 13 cycles Convg = 0.2381D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003475251 -0.009100641 0.002146971 2 6 0.003473775 0.009099906 0.002144882 3 6 -0.008352591 0.001117243 -0.000403943 4 6 0.007596202 -0.002737876 -0.001399589 5 1 -0.001553823 -0.000734258 0.000956254 6 6 0.007590958 0.002735519 -0.001408281 7 6 -0.008348742 -0.001112415 -0.000403582 8 1 -0.001552265 0.000733892 0.000957460 9 1 0.001606774 0.001158364 0.001462413 10 1 0.001887524 -0.001234726 -0.001332938 11 1 0.001887182 0.001233631 -0.001334073 12 1 0.001608631 -0.001158039 0.001462699 13 1 -0.003011445 -0.001419847 0.001112363 14 1 -0.001647954 -0.001348442 -0.002536278 15 1 -0.003009733 0.001419406 0.001112598 16 1 -0.001649745 0.001348284 -0.002536955 ------------------------------------------------------------------- Cartesian Forces: Max 0.009100641 RMS 0.003402436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005337551 RMS 0.000860607 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.01808 0.00084 0.00234 0.00702 0.00800 Eigenvalues --- 0.00843 0.00980 0.01047 0.01052 0.01168 Eigenvalues --- 0.01463 0.01599 0.01711 0.01844 0.01857 Eigenvalues --- 0.02274 0.02624 0.02954 0.03252 0.04126 Eigenvalues --- 0.04170 0.05176 0.05306 0.05604 0.07437 Eigenvalues --- 0.07780 0.09399 0.10633 0.22428 0.22736 Eigenvalues --- 0.25722 0.25850 0.26672 0.26812 0.27611 Eigenvalues --- 0.27630 0.31438 0.32685 0.32794 0.36048 Eigenvalues --- 0.37746 0.51372 Eigenvectors required to have negative eigenvalues: R8 R3 R4 R11 D58 1 0.33874 0.33873 0.22255 0.22254 -0.17404 D75 R17 R25 D30 D35 1 0.17403 0.16419 0.16419 0.16326 -0.16326 RFO step: Lambda0=1.011999701D-03 Lambda=-1.72830300D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.826 Iteration 1 RMS(Cart)= 0.01634392 RMS(Int)= 0.00015997 Iteration 2 RMS(Cart)= 0.00011071 RMS(Int)= 0.00009758 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62116 0.00534 0.00000 -0.00157 -0.00147 2.61969 R2 5.33500 0.00229 0.00000 0.10039 0.10035 5.43535 R3 4.18351 -0.00088 0.00000 0.07983 0.07985 4.26337 R4 5.05984 -0.00030 0.00000 0.10007 0.10012 5.15996 R5 4.54579 -0.00021 0.00000 0.02959 0.02956 4.57535 R6 2.05367 -0.00173 0.00000 -0.00416 -0.00430 2.04938 R7 2.05721 -0.00135 0.00000 -0.00379 -0.00389 2.05332 R8 4.18343 -0.00088 0.00000 0.07986 0.07988 4.26331 R9 5.33493 0.00229 0.00000 0.10042 0.10038 5.43531 R10 4.54581 -0.00021 0.00000 0.02958 0.02954 4.57535 R11 5.05967 -0.00030 0.00000 0.10014 0.10019 5.15986 R12 2.05367 -0.00173 0.00000 -0.00416 -0.00430 2.04938 R13 2.05721 -0.00135 0.00000 -0.00379 -0.00389 2.05332 R14 2.61464 0.00326 0.00000 -0.00123 -0.00143 2.61321 R15 2.05482 -0.00162 0.00000 -0.00500 -0.00495 2.04987 R16 2.05857 -0.00098 0.00000 -0.00334 -0.00344 2.05514 R17 4.67964 -0.00018 0.00000 0.07958 0.07976 4.75939 R18 4.66581 -0.00034 0.00000 0.08136 0.08143 4.74724 R19 2.06301 -0.00183 0.00000 -0.00402 -0.00402 2.05900 R20 2.64999 -0.00129 0.00000 0.00679 0.00669 2.65668 R21 2.61465 0.00326 0.00000 -0.00123 -0.00143 2.61322 R22 2.06301 -0.00183 0.00000 -0.00402 -0.00402 2.05900 R23 2.05857 -0.00098 0.00000 -0.00333 -0.00344 2.05514 R24 2.05482 -0.00162 0.00000 -0.00500 -0.00494 2.04987 R25 4.67973 -0.00018 0.00000 0.07954 0.07971 4.75944 R26 4.66584 -0.00034 0.00000 0.08137 0.08144 4.74727 A1 1.57349 -0.00062 0.00000 0.00074 0.00071 1.57419 A2 1.90907 -0.00024 0.00000 -0.00340 -0.00340 1.90567 A3 2.31502 -0.00049 0.00000 -0.01432 -0.01415 2.30086 A4 1.72361 0.00000 0.00000 0.00170 0.00168 1.72528 A5 2.09761 -0.00015 0.00000 -0.00080 -0.00080 2.09681 A6 2.09769 -0.00017 0.00000 -0.00175 -0.00175 2.09594 A7 0.80074 0.00019 0.00000 -0.01731 -0.01708 0.78366 A8 0.83526 -0.00001 0.00000 -0.01638 -0.01628 0.81897 A9 1.42972 0.00077 0.00000 0.01425 0.01416 1.44388 A10 2.07078 0.00093 0.00000 -0.00681 -0.00671 2.06407 A11 0.73012 -0.00048 0.00000 -0.01443 -0.01437 0.71576 A12 1.33866 0.00076 0.00000 0.01101 0.01104 1.34971 A13 1.38850 0.00071 0.00000 0.01063 0.01050 1.39899 A14 2.03700 0.00038 0.00000 -0.00053 -0.00055 2.03644 A15 1.29148 0.00067 0.00000 0.00639 0.00644 1.29792 A16 2.01192 -0.00010 0.00000 -0.00059 -0.00062 2.01130 A17 1.90909 -0.00024 0.00000 -0.00341 -0.00341 1.90568 A18 1.57351 -0.00062 0.00000 0.00073 0.00070 1.57420 A19 1.72362 0.00000 0.00000 0.00169 0.00167 1.72529 A20 2.31505 -0.00049 0.00000 -0.01433 -0.01417 2.30089 A21 2.09760 -0.00015 0.00000 -0.00079 -0.00079 2.09681 A22 2.09769 -0.00017 0.00000 -0.00175 -0.00175 2.09594 A23 0.83527 -0.00001 0.00000 -0.01638 -0.01629 0.81898 A24 0.80076 0.00019 0.00000 -0.01732 -0.01709 0.78367 A25 1.42969 0.00077 0.00000 0.01427 0.01418 1.44387 A26 2.07082 0.00093 0.00000 -0.00683 -0.00674 2.06408 A27 0.73014 -0.00048 0.00000 -0.01444 -0.01437 0.71577 A28 2.03699 0.00038 0.00000 -0.00052 -0.00054 2.03645 A29 1.29151 0.00067 0.00000 0.00637 0.00642 1.29793 A30 1.33865 0.00076 0.00000 0.01102 0.01105 1.34970 A31 1.38851 0.00071 0.00000 0.01063 0.01049 1.39900 A32 2.01192 -0.00010 0.00000 -0.00060 -0.00062 2.01129 A33 2.11059 -0.00036 0.00000 -0.00326 -0.00319 2.10739 A34 2.09677 -0.00026 0.00000 -0.00066 -0.00098 2.09579 A35 1.60603 0.00077 0.00000 0.02288 0.02277 1.62879 A36 2.21287 0.00017 0.00000 0.00523 0.00528 2.21815 A37 2.00127 -0.00011 0.00000 -0.00175 -0.00164 1.99964 A38 1.95190 0.00023 0.00000 -0.03069 -0.03059 1.92132 A39 1.23870 0.00070 0.00000 -0.01661 -0.01671 1.22199 A40 1.51367 0.00076 0.00000 0.02184 0.02189 1.53556 A41 1.57345 0.00082 0.00000 0.02089 0.02082 1.59427 A42 0.76137 -0.00058 0.00000 -0.01548 -0.01527 0.74610 A43 2.11892 -0.00009 0.00000 -0.00570 -0.00565 2.11327 A44 1.56811 0.00062 0.00000 -0.00074 -0.00071 1.56740 A45 2.07637 -0.00001 0.00000 -0.00419 -0.00423 2.07214 A46 2.12407 0.00017 0.00000 0.00428 0.00428 2.12835 A47 2.06200 -0.00026 0.00000 -0.00320 -0.00328 2.05872 A48 1.56808 0.00062 0.00000 -0.00073 -0.00069 1.56738 A49 2.11891 -0.00009 0.00000 -0.00568 -0.00563 2.11328 A50 2.12409 0.00016 0.00000 0.00427 0.00426 2.12835 A51 2.06198 -0.00026 0.00000 -0.00319 -0.00327 2.05872 A52 2.07635 -0.00001 0.00000 -0.00418 -0.00422 2.07213 A53 2.09677 -0.00026 0.00000 -0.00066 -0.00097 2.09579 A54 2.11058 -0.00035 0.00000 -0.00325 -0.00318 2.10739 A55 1.60604 0.00077 0.00000 0.02286 0.02275 1.62879 A56 2.21286 0.00017 0.00000 0.00523 0.00528 2.21814 A57 2.00129 -0.00011 0.00000 -0.00176 -0.00165 1.99964 A58 1.51372 0.00076 0.00000 0.02182 0.02187 1.53558 A59 1.57351 0.00082 0.00000 0.02086 0.02079 1.59430 A60 1.95184 0.00023 0.00000 -0.03066 -0.03056 1.92128 A61 1.23865 0.00070 0.00000 -0.01659 -0.01669 1.22196 A62 0.76135 -0.00058 0.00000 -0.01548 -0.01526 0.74609 D1 -0.38107 -0.00017 0.00000 0.01311 0.01295 -0.36812 D2 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D3 -0.82510 0.00014 0.00000 0.01680 0.01672 -0.80837 D4 -0.33652 -0.00011 0.00000 0.01154 0.01131 -0.32521 D5 1.40898 0.00054 0.00000 0.01706 0.01692 1.42590 D6 -2.16065 -0.00064 0.00000 0.00852 0.00841 -2.15225 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.38108 0.00017 0.00000 -0.01312 -0.01295 0.36812 D9 -0.44403 0.00031 0.00000 0.00369 0.00378 -0.44026 D10 0.04455 0.00006 0.00000 -0.00157 -0.00163 0.04291 D11 1.79005 0.00071 0.00000 0.00394 0.00397 1.79402 D12 -1.77959 -0.00047 0.00000 -0.00459 -0.00454 -1.78413 D13 -0.04455 -0.00006 0.00000 0.00157 0.00164 -0.04292 D14 0.33653 0.00011 0.00000 -0.01155 -0.01132 0.32521 D15 -0.48858 0.00025 0.00000 0.00526 0.00541 -0.48317 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 1.74550 0.00065 0.00000 0.00551 0.00561 1.75111 D18 -1.82414 -0.00053 0.00000 -0.00302 -0.00290 -1.82704 D19 0.44403 -0.00031 0.00000 -0.00369 -0.00378 0.44025 D20 0.82511 -0.00014 0.00000 -0.01681 -0.01673 0.80838 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.48858 -0.00025 0.00000 -0.00526 -0.00541 0.48317 D23 2.23408 0.00040 0.00000 0.00025 0.00020 2.23427 D24 -1.33556 -0.00078 0.00000 -0.00829 -0.00832 -1.34388 D25 -1.79006 -0.00071 0.00000 -0.00393 -0.00396 -1.79402 D26 -1.40898 -0.00054 0.00000 -0.01705 -0.01692 -1.42590 D27 -2.23409 -0.00040 0.00000 -0.00024 -0.00019 -2.23427 D28 -1.74551 -0.00065 0.00000 -0.00550 -0.00560 -1.75111 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D30 2.71354 -0.00118 0.00000 -0.00853 -0.00850 2.70504 D31 1.77954 0.00047 0.00000 0.00462 0.00457 1.78411 D32 2.16062 0.00064 0.00000 -0.00850 -0.00839 2.15223 D33 1.33551 0.00078 0.00000 0.00832 0.00835 1.34386 D34 1.82409 0.00053 0.00000 0.00305 0.00293 1.82702 D35 -2.71360 0.00118 0.00000 0.00857 0.00854 -2.70505 D36 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 D37 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D38 -2.15435 -0.00010 0.00000 0.00676 0.00677 -2.14758 D39 -2.79644 0.00021 0.00000 -0.00107 -0.00115 -2.79759 D40 1.33242 0.00011 0.00000 0.00568 0.00561 1.33803 D41 -1.77510 -0.00057 0.00000 -0.00464 -0.00471 -1.77981 D42 2.35377 -0.00068 0.00000 0.00210 0.00204 2.35581 D43 2.10299 -0.00012 0.00000 -0.00207 -0.00197 2.10102 D44 -0.05133 -0.00022 0.00000 0.00468 0.00478 -0.04655 D45 -2.18277 0.00027 0.00000 0.00426 0.00421 -2.17856 D46 1.94609 0.00016 0.00000 0.01100 0.01097 1.95706 D47 2.15435 0.00010 0.00000 -0.00677 -0.00677 2.14758 D48 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D49 -2.35377 0.00068 0.00000 -0.00211 -0.00205 -2.35582 D50 1.77504 0.00058 0.00000 0.00467 0.00474 1.77978 D51 -1.33242 -0.00011 0.00000 -0.00568 -0.00561 -1.33803 D52 2.79640 -0.00021 0.00000 0.00110 0.00118 2.79757 D53 0.05135 0.00022 0.00000 -0.00469 -0.00479 0.04655 D54 -2.10302 0.00012 0.00000 0.00209 0.00199 -2.10103 D55 -1.94607 -0.00016 0.00000 -0.01102 -0.01099 -1.95705 D56 2.18275 -0.00026 0.00000 -0.00424 -0.00420 2.17855 D57 -2.77939 0.00060 0.00000 -0.02198 -0.02200 -2.80139 D58 0.58374 0.00117 0.00000 -0.00520 -0.00513 0.57862 D59 -0.06453 -0.00141 0.00000 -0.03785 -0.03787 -0.10239 D60 -2.98458 -0.00084 0.00000 -0.02107 -0.02099 -3.00558 D61 1.46065 -0.00009 0.00000 0.00066 0.00060 1.46125 D62 -1.45941 0.00048 0.00000 0.01743 0.01747 -1.44194 D63 1.95956 -0.00021 0.00000 0.00024 0.00029 1.95985 D64 -0.96050 0.00036 0.00000 0.01702 0.01717 -0.94333 D65 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D66 -0.72050 0.00074 0.00000 0.00818 0.00838 -0.71212 D67 2.20123 0.00021 0.00000 -0.00853 -0.00844 2.19280 D68 0.72056 -0.00074 0.00000 -0.00822 -0.00841 0.71214 D69 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D70 2.92178 -0.00054 0.00000 -0.01674 -0.01685 2.90493 D71 -2.20126 -0.00021 0.00000 0.00856 0.00846 -2.19279 D72 -2.92177 0.00054 0.00000 0.01675 0.01685 -2.90492 D73 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D74 2.98457 0.00084 0.00000 0.02109 0.02101 3.00557 D75 -0.58376 -0.00117 0.00000 0.00522 0.00514 -0.57861 D76 1.45933 -0.00048 0.00000 -0.01739 -0.01743 1.44190 D77 0.96040 -0.00036 0.00000 -0.01696 -0.01711 0.94329 D78 0.06459 0.00141 0.00000 0.03780 0.03782 0.10241 D79 2.77945 -0.00060 0.00000 0.02194 0.02196 2.80141 D80 -1.46065 0.00009 0.00000 -0.00067 -0.00061 -1.46127 D81 -1.95958 0.00021 0.00000 -0.00025 -0.00030 -1.95988 Item Value Threshold Converged? Maximum Force 0.005338 0.000450 NO RMS Force 0.000861 0.000300 NO Maximum Displacement 0.078190 0.001800 NO RMS Displacement 0.016366 0.001200 NO Predicted change in Energy=-3.838875D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.550773 -0.693256 -0.266320 2 6 0 -1.550875 0.693022 -0.266303 3 6 0 0.434329 1.434634 0.507466 4 6 0 1.325331 0.703036 -0.256186 5 1 0 1.888805 1.213872 -1.036387 6 6 0 1.325457 -0.702816 -0.256190 7 6 0 0.434576 -1.434585 0.507441 8 1 0 1.889022 -1.213543 -1.036397 9 1 0 0.375016 -2.514170 0.390503 10 1 0 0.095482 -1.065712 1.469532 11 1 0 0.095320 1.065690 1.469561 12 1 0 0.374571 2.514209 0.390543 13 1 0 -1.412229 1.237550 -1.193865 14 1 0 -2.070049 1.237714 0.517540 15 1 0 -1.412045 -1.237744 -1.193893 16 1 0 -2.069852 -1.238046 0.517517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386279 0.000000 3 C 3.011195 2.256046 0.000000 4 C 3.197141 2.876242 1.382854 0.000000 5 H 4.007598 3.563105 2.132538 1.089574 0.000000 6 C 2.876264 3.197148 2.438437 1.405852 2.144706 7 C 2.256078 3.011214 2.869219 2.438441 3.393009 8 H 3.563132 4.007609 3.393006 2.144703 2.427415 9 H 2.730533 3.798228 3.950981 3.416389 4.269176 10 H 2.421169 2.969303 2.700393 2.760272 3.833033 11 H 2.969310 2.421170 1.084746 2.150034 3.085178 12 H 3.798191 2.730479 1.087532 2.145356 2.453551 13 H 2.146519 1.084483 2.518561 2.942649 3.304874 14 H 2.147727 1.086573 2.512129 3.523229 4.252974 15 H 1.084483 2.146522 3.666787 3.484128 4.114711 16 H 1.086572 2.147728 3.662546 3.986688 4.908919 6 7 8 9 10 6 C 0.000000 7 C 1.382854 0.000000 8 H 1.089574 2.132536 0.000000 9 H 2.145355 1.087532 2.453546 0.000000 10 H 2.150034 1.084745 3.085178 1.827696 0.000000 11 H 2.760266 2.700398 3.833028 3.749400 2.131403 12 H 3.416387 3.950980 4.269176 5.028380 3.749393 13 H 3.484133 3.666802 4.114720 4.447457 3.830390 14 H 3.986700 3.662572 4.908933 4.480080 3.301755 15 H 2.942677 2.518589 3.304911 2.707981 3.065300 16 H 3.523239 2.512148 4.252991 2.760798 2.371645 11 12 13 14 15 11 H 0.000000 12 H 1.827695 0.000000 13 H 3.065302 2.707926 0.000000 14 H 2.371658 2.760750 1.833475 0.000000 15 H 3.830398 4.447425 2.475294 3.080562 0.000000 16 H 3.301751 4.480039 3.080563 2.475760 1.833476 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 1.562659 0.693186 -0.230359 2 6 0 1.562696 -0.693093 -0.230351 3 6 0 -0.441008 -1.434617 0.494258 4 6 0 -1.312887 -0.702971 -0.291111 5 1 0 -1.856988 -1.213775 -1.084965 6 6 0 -1.312947 0.702881 -0.291107 7 6 0 -0.441120 1.434602 0.494251 8 1 0 -1.857092 1.213640 -1.084960 9 1 0 -0.378646 2.514185 0.378825 10 1 0 -0.125853 1.065706 1.464403 11 1 0 -0.125791 -1.065697 1.464418 12 1 0 -0.378437 -2.514195 0.378833 13 1 0 1.446924 -1.237607 -1.161052 14 1 0 2.062372 -1.237814 0.566042 15 1 0 1.446855 1.237687 -1.161064 16 1 0 2.062290 1.237945 0.566036 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3408480 3.5055851 2.2799848 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5662957809 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543830476 A.U. after 13 cycles Convg = 0.1816D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001051623 -0.001909866 0.000694870 2 6 0.001051152 0.001909449 0.000694278 3 6 -0.002119794 0.000221253 -0.000174539 4 6 0.002027934 -0.000683133 -0.000378404 5 1 -0.000242854 -0.000123644 0.000214322 6 6 0.002026204 0.000682687 -0.000380707 7 6 -0.002118754 -0.000220142 -0.000174446 8 1 -0.000242602 0.000123545 0.000214568 9 1 0.000454906 0.000111709 0.000420310 10 1 0.000461063 -0.000322033 -0.000244377 11 1 0.000460940 0.000321929 -0.000244847 12 1 0.000455581 -0.000111548 0.000420566 13 1 -0.000954696 -0.000313045 0.000066586 14 1 -0.000678083 -0.000298604 -0.000597321 15 1 -0.000954144 0.000312868 0.000066742 16 1 -0.000678476 0.000298576 -0.000597600 ------------------------------------------------------------------- Cartesian Forces: Max 0.002119794 RMS 0.000849920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001153882 RMS 0.000216449 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01731 0.00084 0.00234 0.00694 0.00800 Eigenvalues --- 0.00843 0.00980 0.01010 0.01047 0.01168 Eigenvalues --- 0.01452 0.01598 0.01689 0.01843 0.01856 Eigenvalues --- 0.02265 0.02622 0.02953 0.03234 0.04123 Eigenvalues --- 0.04168 0.05175 0.05304 0.05596 0.07428 Eigenvalues --- 0.07777 0.09387 0.10621 0.22405 0.22713 Eigenvalues --- 0.25716 0.25844 0.26664 0.26795 0.27601 Eigenvalues --- 0.27625 0.31411 0.32682 0.32793 0.36023 Eigenvalues --- 0.37725 0.51367 Eigenvectors required to have negative eigenvalues: R8 R3 R4 R11 D58 1 0.33826 0.33825 0.22099 0.22098 -0.17370 D75 D35 D30 R17 R25 1 0.17369 -0.16456 0.16456 0.16359 0.16359 RFO step: Lambda0=7.489852996D-05 Lambda=-1.95459575D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00807620 RMS(Int)= 0.00003523 Iteration 2 RMS(Cart)= 0.00002507 RMS(Int)= 0.00001997 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61969 0.00115 0.00000 -0.00078 -0.00077 2.61892 R2 5.43535 0.00070 0.00000 0.04327 0.04325 5.47860 R3 4.26337 -0.00023 0.00000 0.03078 0.03079 4.29415 R4 5.15996 0.00002 0.00000 0.04277 0.04277 5.20273 R5 4.57535 -0.00006 0.00000 0.00867 0.00866 4.58401 R6 2.04938 -0.00029 0.00000 -0.00052 -0.00054 2.04884 R7 2.05332 -0.00022 0.00000 -0.00049 -0.00051 2.05281 R8 4.26331 -0.00023 0.00000 0.03082 0.03083 4.29414 R9 5.43531 0.00070 0.00000 0.04330 0.04328 5.47859 R10 4.57535 -0.00006 0.00000 0.00867 0.00866 4.58401 R11 5.15986 0.00002 0.00000 0.04284 0.04284 5.20270 R12 2.04938 -0.00029 0.00000 -0.00052 -0.00054 2.04884 R13 2.05332 -0.00022 0.00000 -0.00049 -0.00051 2.05281 R14 2.61321 0.00094 0.00000 0.00007 0.00005 2.61326 R15 2.04987 -0.00035 0.00000 -0.00115 -0.00113 2.04874 R16 2.05514 -0.00013 0.00000 -0.00036 -0.00037 2.05477 R17 4.75939 0.00004 0.00000 0.03817 0.03820 4.79759 R18 4.74724 0.00000 0.00000 0.03705 0.03707 4.78430 R19 2.05900 -0.00034 0.00000 -0.00086 -0.00086 2.05813 R20 2.65668 -0.00023 0.00000 0.00267 0.00265 2.65932 R21 2.61322 0.00094 0.00000 0.00007 0.00004 2.61326 R22 2.05900 -0.00034 0.00000 -0.00087 -0.00087 2.05813 R23 2.05514 -0.00013 0.00000 -0.00036 -0.00037 2.05477 R24 2.04987 -0.00035 0.00000 -0.00115 -0.00113 2.04874 R25 4.75944 0.00004 0.00000 0.03813 0.03816 4.79760 R26 4.74727 0.00000 0.00000 0.03703 0.03705 4.78432 A1 1.57419 -0.00013 0.00000 0.00029 0.00029 1.57448 A2 1.90567 -0.00003 0.00000 -0.00117 -0.00118 1.90450 A3 2.30086 -0.00008 0.00000 -0.00561 -0.00559 2.29527 A4 1.72528 0.00002 0.00000 0.00097 0.00096 1.72625 A5 2.09681 -0.00004 0.00000 -0.00131 -0.00133 2.09549 A6 2.09594 -0.00006 0.00000 -0.00172 -0.00172 2.09422 A7 0.78366 0.00007 0.00000 -0.00698 -0.00694 0.77672 A8 0.81897 0.00002 0.00000 -0.00646 -0.00645 0.81253 A9 1.44388 0.00020 0.00000 0.00974 0.00973 1.45361 A10 2.06407 0.00026 0.00000 -0.00038 -0.00037 2.06370 A11 0.71576 -0.00010 0.00000 -0.00570 -0.00569 0.71007 A12 1.34971 0.00021 0.00000 0.00786 0.00789 1.35759 A13 1.39899 0.00018 0.00000 0.00673 0.00671 1.40570 A14 2.03644 0.00013 0.00000 0.00370 0.00369 2.04014 A15 1.29792 0.00018 0.00000 0.00455 0.00457 1.30249 A16 2.01130 -0.00003 0.00000 -0.00095 -0.00099 2.01031 A17 1.90568 -0.00003 0.00000 -0.00118 -0.00118 1.90450 A18 1.57420 -0.00013 0.00000 0.00029 0.00028 1.57448 A19 1.72529 0.00002 0.00000 0.00096 0.00096 1.72625 A20 2.30089 -0.00008 0.00000 -0.00563 -0.00561 2.29528 A21 2.09681 -0.00004 0.00000 -0.00131 -0.00132 2.09549 A22 2.09594 -0.00006 0.00000 -0.00171 -0.00172 2.09422 A23 0.81898 0.00002 0.00000 -0.00646 -0.00645 0.81253 A24 0.78367 0.00007 0.00000 -0.00698 -0.00695 0.77672 A25 1.44387 0.00020 0.00000 0.00974 0.00973 1.45360 A26 2.06408 0.00026 0.00000 -0.00040 -0.00038 2.06370 A27 0.71577 -0.00010 0.00000 -0.00570 -0.00570 0.71007 A28 2.03645 0.00013 0.00000 0.00370 0.00369 2.04014 A29 1.29793 0.00018 0.00000 0.00454 0.00456 1.30249 A30 1.34970 0.00021 0.00000 0.00786 0.00789 1.35759 A31 1.39900 0.00018 0.00000 0.00673 0.00670 1.40570 A32 2.01129 -0.00003 0.00000 -0.00095 -0.00099 2.01031 A33 2.10739 -0.00008 0.00000 -0.00136 -0.00134 2.10605 A34 2.09579 -0.00008 0.00000 -0.00089 -0.00097 2.09483 A35 1.62879 0.00021 0.00000 0.01155 0.01152 1.64032 A36 2.21815 0.00009 0.00000 0.00369 0.00369 2.22184 A37 1.99964 -0.00005 0.00000 -0.00128 -0.00126 1.99838 A38 1.92132 0.00007 0.00000 -0.01394 -0.01393 1.90739 A39 1.22199 0.00015 0.00000 -0.00808 -0.00809 1.21389 A40 1.53556 0.00021 0.00000 0.01066 0.01068 1.54624 A41 1.59427 0.00021 0.00000 0.01012 0.01010 1.60437 A42 0.74610 -0.00011 0.00000 -0.00662 -0.00659 0.73951 A43 2.11327 0.00003 0.00000 0.00359 0.00360 2.11687 A44 1.56740 0.00013 0.00000 -0.00030 -0.00029 1.56711 A45 2.07214 0.00003 0.00000 -0.00099 -0.00098 2.07115 A46 2.12835 0.00000 0.00000 0.00163 0.00163 2.12998 A47 2.05872 -0.00006 0.00000 -0.00098 -0.00098 2.05774 A48 1.56738 0.00013 0.00000 -0.00028 -0.00028 1.56711 A49 2.11328 0.00003 0.00000 0.00359 0.00360 2.11688 A50 2.12835 0.00000 0.00000 0.00163 0.00163 2.12998 A51 2.05872 -0.00006 0.00000 -0.00097 -0.00098 2.05774 A52 2.07213 0.00003 0.00000 -0.00098 -0.00098 2.07115 A53 2.09579 -0.00008 0.00000 -0.00089 -0.00097 2.09483 A54 2.10739 -0.00008 0.00000 -0.00136 -0.00134 2.10605 A55 1.62879 0.00021 0.00000 0.01155 0.01152 1.64032 A56 2.21814 0.00009 0.00000 0.00370 0.00370 2.22184 A57 1.99964 -0.00005 0.00000 -0.00128 -0.00126 1.99838 A58 1.53558 0.00021 0.00000 0.01065 0.01066 1.54625 A59 1.59430 0.00021 0.00000 0.01010 0.01008 1.60438 A60 1.92128 0.00007 0.00000 -0.01392 -0.01390 1.90738 A61 1.22196 0.00015 0.00000 -0.00806 -0.00807 1.21389 A62 0.74609 -0.00011 0.00000 -0.00662 -0.00658 0.73951 D1 -0.36812 -0.00005 0.00000 0.00576 0.00574 -0.36238 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.80837 0.00001 0.00000 0.00668 0.00668 -0.80170 D4 -0.32521 -0.00005 0.00000 0.00503 0.00498 -0.32022 D5 1.42590 0.00016 0.00000 0.01156 0.01154 1.43744 D6 -2.15225 -0.00021 0.00000 0.00094 0.00092 -2.15132 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.36812 0.00005 0.00000 -0.00577 -0.00574 0.36238 D9 -0.44026 0.00006 0.00000 0.00092 0.00094 -0.43932 D10 0.04291 0.00000 0.00000 -0.00073 -0.00075 0.04216 D11 1.79402 0.00022 0.00000 0.00580 0.00580 1.79982 D12 -1.78413 -0.00016 0.00000 -0.00482 -0.00481 -1.78894 D13 -0.04292 0.00000 0.00000 0.00074 0.00076 -0.04216 D14 0.32521 0.00005 0.00000 -0.00503 -0.00498 0.32022 D15 -0.48317 0.00006 0.00000 0.00166 0.00169 -0.48147 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 1.75111 0.00022 0.00000 0.00654 0.00656 1.75766 D18 -1.82704 -0.00015 0.00000 -0.00409 -0.00406 -1.83110 D19 0.44025 -0.00006 0.00000 -0.00092 -0.00094 0.43932 D20 0.80838 -0.00001 0.00000 -0.00668 -0.00668 0.80170 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.48317 -0.00006 0.00000 -0.00165 -0.00169 0.48148 D23 2.23427 0.00015 0.00000 0.00488 0.00486 2.23914 D24 -1.34388 -0.00022 0.00000 -0.00574 -0.00575 -1.34963 D25 -1.79402 -0.00022 0.00000 -0.00580 -0.00580 -1.79982 D26 -1.42590 -0.00016 0.00000 -0.01157 -0.01154 -1.43744 D27 -2.23427 -0.00015 0.00000 -0.00488 -0.00486 -2.23914 D28 -1.75111 -0.00022 0.00000 -0.00654 -0.00655 -1.75766 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.70504 -0.00037 0.00000 -0.01063 -0.01061 2.69442 D31 1.78411 0.00016 0.00000 0.00484 0.00483 1.78894 D32 2.15223 0.00021 0.00000 -0.00092 -0.00091 2.15133 D33 1.34386 0.00022 0.00000 0.00576 0.00577 1.34963 D34 1.82702 0.00015 0.00000 0.00411 0.00408 1.83110 D35 -2.70505 0.00037 0.00000 0.01064 0.01063 -2.69442 D36 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D37 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D38 -2.14758 -0.00003 0.00000 0.00001 0.00001 -2.14757 D39 -2.79759 0.00006 0.00000 -0.00102 -0.00103 -2.79862 D40 1.33803 0.00003 0.00000 -0.00102 -0.00103 1.33700 D41 -1.77981 -0.00014 0.00000 -0.00231 -0.00232 -1.78213 D42 2.35581 -0.00017 0.00000 -0.00230 -0.00232 2.35349 D43 2.10102 -0.00004 0.00000 -0.00205 -0.00203 2.09899 D44 -0.04655 -0.00007 0.00000 -0.00205 -0.00203 -0.04858 D45 -2.17856 0.00006 0.00000 0.00201 0.00201 -2.17655 D46 1.95706 0.00003 0.00000 0.00202 0.00201 1.95907 D47 2.14758 0.00003 0.00000 -0.00001 -0.00001 2.14756 D48 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D49 -2.35582 0.00017 0.00000 0.00230 0.00232 -2.35349 D50 1.77978 0.00014 0.00000 0.00233 0.00234 1.78212 D51 -1.33803 -0.00003 0.00000 0.00102 0.00103 -1.33700 D52 2.79757 -0.00006 0.00000 0.00104 0.00105 2.79862 D53 0.04655 0.00007 0.00000 0.00204 0.00202 0.04857 D54 -2.10103 0.00004 0.00000 0.00206 0.00204 -2.09899 D55 -1.95705 -0.00003 0.00000 -0.00203 -0.00202 -1.95908 D56 2.17855 -0.00006 0.00000 -0.00201 -0.00200 2.17654 D57 -2.80139 0.00019 0.00000 -0.00239 -0.00239 -2.80378 D58 0.57862 0.00034 0.00000 -0.00064 -0.00062 0.57800 D59 -0.10239 -0.00037 0.00000 -0.01189 -0.01189 -0.11429 D60 -3.00558 -0.00022 0.00000 -0.01014 -0.01012 -3.01569 D61 1.46125 -0.00001 0.00000 0.00709 0.00708 1.46832 D62 -1.44194 0.00014 0.00000 0.00884 0.00885 -1.43309 D63 1.95985 -0.00002 0.00000 0.00763 0.00764 1.96750 D64 -0.94333 0.00013 0.00000 0.00938 0.00942 -0.93391 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 -0.71212 0.00023 0.00000 0.00545 0.00548 -0.70664 D67 2.19280 0.00010 0.00000 0.00373 0.00374 2.19653 D68 0.71214 -0.00023 0.00000 -0.00547 -0.00550 0.70664 D69 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D70 2.90493 -0.00013 0.00000 -0.00174 -0.00176 2.90317 D71 -2.19279 -0.00010 0.00000 -0.00372 -0.00373 -2.19653 D72 -2.90492 0.00013 0.00000 0.00173 0.00175 -2.90317 D73 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D74 3.00557 0.00022 0.00000 0.01014 0.01012 3.01570 D75 -0.57861 -0.00034 0.00000 0.00064 0.00062 -0.57799 D76 1.44190 -0.00014 0.00000 -0.00881 -0.00882 1.43308 D77 0.94329 -0.00013 0.00000 -0.00934 -0.00938 0.93390 D78 0.10241 0.00037 0.00000 0.01188 0.01188 0.11429 D79 2.80141 -0.00019 0.00000 0.00237 0.00238 2.80378 D80 -1.46127 0.00001 0.00000 -0.00708 -0.00707 -1.46833 D81 -1.95988 0.00002 0.00000 -0.00761 -0.00763 -1.96750 Item Value Threshold Converged? Maximum Force 0.001154 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.041631 0.001800 NO RMS Displacement 0.008083 0.001200 NO Predicted change in Energy=-6.160849D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.563145 -0.693060 -0.266214 2 6 0 -1.563256 0.692814 -0.266199 3 6 0 0.440735 1.437263 0.504151 4 6 0 1.335837 0.703738 -0.252872 5 1 0 1.903118 1.213415 -1.030429 6 6 0 1.335955 -0.703516 -0.252884 7 6 0 0.440973 -1.437204 0.504124 8 1 0 1.903324 -1.213085 -1.030447 9 1 0 0.390884 -2.517555 0.391735 10 1 0 0.095686 -1.068516 1.463405 11 1 0 0.095515 1.068501 1.463429 12 1 0 0.390463 2.517607 0.391780 13 1 0 -1.434259 1.235958 -1.195628 14 1 0 -2.082939 1.235755 0.518147 15 1 0 -1.434061 -1.236163 -1.195655 16 1 0 -2.082742 -1.236100 0.518120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385874 0.000000 3 C 3.024446 2.272360 0.000000 4 C 3.217968 2.899144 1.382878 0.000000 5 H 4.029100 3.587593 2.131574 1.089116 0.000000 6 C 2.899150 3.217971 2.440790 1.407254 2.144965 7 C 2.272369 3.024451 2.874467 2.440790 3.393892 8 H 3.587602 4.029107 3.393892 2.144965 2.426500 9 H 2.753164 3.815496 3.956730 3.418360 4.269607 10 H 2.425752 2.974206 2.705209 2.761243 3.833175 11 H 2.974208 2.425752 1.084147 2.148752 3.083464 12 H 3.815484 2.753148 1.087335 2.144628 2.451881 13 H 2.145118 1.084198 2.538775 2.974135 3.341539 14 H 2.146097 1.086302 2.531744 3.544790 4.276357 15 H 1.084198 2.145118 3.681223 3.510611 4.143005 16 H 1.086302 2.146097 3.676275 4.005506 4.928002 6 7 8 9 10 6 C 0.000000 7 C 1.382878 0.000000 8 H 1.089116 2.131574 0.000000 9 H 2.144628 1.087336 2.451881 0.000000 10 H 2.148753 1.084147 3.083464 1.826289 0.000000 11 H 2.761243 2.705211 3.833174 3.754407 2.137017 12 H 3.418359 3.956729 4.269607 5.035163 3.754405 13 H 3.510614 3.681229 4.143013 4.465393 3.836899 14 H 4.005508 3.676280 4.928007 4.497012 3.309016 15 H 2.974141 2.538782 3.341551 2.737188 3.072268 16 H 3.544796 2.531753 4.276367 2.788714 2.380588 11 12 13 14 15 11 H 0.000000 12 H 1.826289 0.000000 13 H 3.072269 2.737170 0.000000 14 H 2.380587 2.788697 1.832433 0.000000 15 H 3.836901 4.465381 2.472120 3.077098 0.000000 16 H 3.309018 4.497001 3.077098 2.471855 1.832433 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 1.576392 0.692951 -0.227419 2 6 0 1.576404 -0.692922 -0.227416 3 6 0 -0.447165 -1.437236 0.490070 4 6 0 -1.322041 -0.703640 -0.290175 5 1 0 -1.868757 -1.213270 -1.082357 6 6 0 -1.322059 0.703613 -0.290174 7 6 0 -0.447199 1.437231 0.490068 8 1 0 -1.868791 1.213230 -1.082353 9 1 0 -0.394102 2.517580 0.379044 10 1 0 -0.127232 1.068510 1.458076 11 1 0 -0.127213 -1.068508 1.458080 12 1 0 -0.394038 -2.517583 0.379044 13 1 0 1.471804 -1.236048 -1.159917 14 1 0 2.075286 -1.235907 0.570291 15 1 0 1.471782 1.236072 -1.159922 16 1 0 2.075265 1.235948 0.570286 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3394254 3.4595116 2.2562627 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9960845991 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543896077 A.U. after 11 cycles Convg = 0.4202D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023350 0.000002575 0.000019660 2 6 -0.000023101 -0.000002794 0.000019795 3 6 -0.000021479 0.000034605 0.000076793 4 6 0.000111203 -0.000044533 -0.000043578 5 1 0.000002252 0.000002390 0.000021381 6 6 0.000110811 0.000044465 -0.000043600 7 6 -0.000021218 -0.000034496 0.000076776 8 1 0.000002188 -0.000002391 0.000021315 9 1 0.000000448 0.000019423 0.000023607 10 1 0.000005818 -0.000032862 -0.000074257 11 1 0.000005803 0.000032903 -0.000074399 12 1 0.000000654 -0.000019315 0.000023730 13 1 -0.000058306 -0.000007951 0.000011447 14 1 -0.000016844 0.000000053 -0.000035120 15 1 -0.000058235 0.000007974 0.000011606 16 1 -0.000016643 -0.000000046 -0.000035157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111203 RMS 0.000039703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064429 RMS 0.000013811 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01733 0.00084 0.00234 0.00681 0.00799 Eigenvalues --- 0.00843 0.00980 0.01001 0.01047 0.01167 Eigenvalues --- 0.01446 0.01597 0.01694 0.01842 0.01856 Eigenvalues --- 0.02257 0.02621 0.02953 0.03222 0.04121 Eigenvalues --- 0.04167 0.05173 0.05303 0.05592 0.07422 Eigenvalues --- 0.07776 0.09381 0.10614 0.22393 0.22692 Eigenvalues --- 0.25713 0.25837 0.26661 0.26779 0.27596 Eigenvalues --- 0.27622 0.31396 0.32679 0.32793 0.36008 Eigenvalues --- 0.37712 0.51366 Eigenvectors required to have negative eigenvalues: R8 R3 R4 R11 D58 1 0.33853 0.33852 0.22103 0.22102 -0.17316 D75 R17 R25 R9 R2 1 0.17316 0.16518 0.16517 0.16491 0.16491 RFO step: Lambda0=1.392676320D-08 Lambda=-9.34409798D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064285 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61892 0.00000 0.00000 0.00017 0.00017 2.61909 R2 5.47860 0.00006 0.00000 0.00241 0.00241 5.48101 R3 4.29415 0.00002 0.00000 0.00026 0.00026 4.29442 R4 5.20273 0.00000 0.00000 0.00087 0.00087 5.20359 R5 4.58401 -0.00002 0.00000 -0.00115 -0.00115 4.58286 R6 2.04884 -0.00002 0.00000 -0.00001 -0.00001 2.04882 R7 2.05281 -0.00002 0.00000 -0.00003 -0.00003 2.05279 R8 4.29414 0.00002 0.00000 0.00027 0.00027 4.29441 R9 5.47859 0.00006 0.00000 0.00242 0.00242 5.48101 R10 4.58401 -0.00002 0.00000 -0.00115 -0.00115 4.58286 R11 5.20270 0.00000 0.00000 0.00088 0.00088 5.20358 R12 2.04884 -0.00002 0.00000 -0.00001 -0.00001 2.04882 R13 2.05281 -0.00002 0.00000 -0.00003 -0.00003 2.05279 R14 2.61326 0.00006 0.00000 0.00031 0.00031 2.61357 R15 2.04874 -0.00005 0.00000 -0.00020 -0.00020 2.04854 R16 2.05477 -0.00002 0.00000 -0.00003 -0.00003 2.05473 R17 4.79759 0.00002 0.00000 0.00208 0.00208 4.79966 R18 4.78430 0.00001 0.00000 0.00101 0.00101 4.78531 R19 2.05813 -0.00001 0.00000 -0.00005 -0.00005 2.05808 R20 2.65932 -0.00001 0.00000 -0.00009 -0.00009 2.65923 R21 2.61326 0.00006 0.00000 0.00031 0.00031 2.61357 R22 2.05813 -0.00001 0.00000 -0.00005 -0.00005 2.05808 R23 2.05477 -0.00002 0.00000 -0.00003 -0.00003 2.05473 R24 2.04874 -0.00005 0.00000 -0.00020 -0.00020 2.04854 R25 4.79760 0.00002 0.00000 0.00207 0.00207 4.79967 R26 4.78432 0.00001 0.00000 0.00100 0.00100 4.78532 A1 1.57448 0.00000 0.00000 -0.00003 -0.00003 1.57446 A2 1.90450 0.00000 0.00000 -0.00006 -0.00006 1.90444 A3 2.29527 0.00000 0.00000 -0.00017 -0.00017 2.29510 A4 1.72625 0.00001 0.00000 0.00004 0.00004 1.72629 A5 2.09549 0.00000 0.00000 -0.00018 -0.00018 2.09531 A6 2.09422 0.00000 0.00000 -0.00009 -0.00009 2.09414 A7 0.77672 0.00000 0.00000 -0.00023 -0.00023 0.77649 A8 0.81253 -0.00001 0.00000 -0.00026 -0.00026 0.81226 A9 1.45361 0.00001 0.00000 0.00129 0.00129 1.45490 A10 2.06370 0.00000 0.00000 0.00011 0.00011 2.06381 A11 0.71007 -0.00001 0.00000 -0.00015 -0.00015 0.70992 A12 1.35759 0.00001 0.00000 0.00099 0.00099 1.35858 A13 1.40570 0.00000 0.00000 0.00038 0.00038 1.40609 A14 2.04014 -0.00001 0.00000 0.00098 0.00098 2.04112 A15 1.30249 0.00001 0.00000 0.00029 0.00029 1.30278 A16 2.01031 -0.00001 0.00000 -0.00032 -0.00032 2.00999 A17 1.90450 0.00000 0.00000 -0.00006 -0.00006 1.90444 A18 1.57448 0.00000 0.00000 -0.00003 -0.00003 1.57446 A19 1.72625 0.00001 0.00000 0.00004 0.00004 1.72629 A20 2.29528 0.00000 0.00000 -0.00017 -0.00017 2.29511 A21 2.09549 0.00000 0.00000 -0.00018 -0.00018 2.09531 A22 2.09422 0.00000 0.00000 -0.00009 -0.00009 2.09414 A23 0.81253 -0.00001 0.00000 -0.00026 -0.00026 0.81226 A24 0.77672 0.00000 0.00000 -0.00023 -0.00023 0.77650 A25 1.45360 0.00001 0.00000 0.00130 0.00130 1.45490 A26 2.06370 0.00000 0.00000 0.00011 0.00011 2.06381 A27 0.71007 -0.00001 0.00000 -0.00015 -0.00015 0.70992 A28 2.04014 -0.00001 0.00000 0.00098 0.00098 2.04112 A29 1.30249 0.00001 0.00000 0.00029 0.00029 1.30278 A30 1.35759 0.00001 0.00000 0.00099 0.00099 1.35858 A31 1.40570 0.00000 0.00000 0.00038 0.00038 1.40608 A32 2.01031 -0.00001 0.00000 -0.00032 -0.00032 2.00999 A33 2.10605 0.00000 0.00000 -0.00012 -0.00012 2.10594 A34 2.09483 0.00000 0.00000 -0.00003 -0.00003 2.09480 A35 1.64032 0.00001 0.00000 0.00127 0.00127 1.64158 A36 2.22184 0.00000 0.00000 0.00085 0.00085 2.22269 A37 1.99838 -0.00001 0.00000 -0.00022 -0.00022 1.99816 A38 1.90739 -0.00001 0.00000 -0.00095 -0.00095 1.90644 A39 1.21389 0.00000 0.00000 -0.00065 -0.00065 1.21324 A40 1.54624 0.00000 0.00000 0.00048 0.00048 1.54672 A41 1.60437 0.00000 0.00000 0.00036 0.00036 1.60473 A42 0.73951 -0.00001 0.00000 -0.00034 -0.00034 0.73917 A43 2.11687 0.00001 0.00000 0.00103 0.00103 2.11790 A44 1.56711 0.00000 0.00000 0.00002 0.00002 1.56714 A45 2.07115 0.00000 0.00000 -0.00001 -0.00001 2.07114 A46 2.12998 0.00000 0.00000 -0.00008 -0.00008 2.12990 A47 2.05774 0.00000 0.00000 0.00017 0.00017 2.05791 A48 1.56711 0.00000 0.00000 0.00003 0.00003 1.56713 A49 2.11688 0.00001 0.00000 0.00102 0.00102 2.11790 A50 2.12998 0.00000 0.00000 -0.00008 -0.00008 2.12990 A51 2.05774 0.00000 0.00000 0.00017 0.00017 2.05791 A52 2.07115 0.00000 0.00000 -0.00001 -0.00001 2.07114 A53 2.09483 0.00000 0.00000 -0.00003 -0.00003 2.09480 A54 2.10605 0.00000 0.00000 -0.00012 -0.00012 2.10594 A55 1.64032 0.00001 0.00000 0.00127 0.00127 1.64158 A56 2.22184 0.00000 0.00000 0.00085 0.00085 2.22269 A57 1.99838 -0.00001 0.00000 -0.00022 -0.00022 1.99816 A58 1.54625 0.00000 0.00000 0.00047 0.00047 1.54672 A59 1.60438 0.00000 0.00000 0.00035 0.00035 1.60473 A60 1.90738 -0.00001 0.00000 -0.00094 -0.00094 1.90644 A61 1.21389 0.00000 0.00000 -0.00065 -0.00065 1.21324 A62 0.73951 -0.00001 0.00000 -0.00033 -0.00033 0.73917 D1 -0.36238 0.00000 0.00000 0.00037 0.00037 -0.36202 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.80170 0.00001 0.00000 0.00028 0.00028 -0.80142 D4 -0.32022 -0.00001 0.00000 0.00029 0.00029 -0.31993 D5 1.43744 0.00001 0.00000 0.00150 0.00150 1.43894 D6 -2.15132 -0.00001 0.00000 -0.00008 -0.00008 -2.15140 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.36238 0.00000 0.00000 -0.00037 -0.00037 0.36202 D9 -0.43932 0.00001 0.00000 -0.00009 -0.00009 -0.43941 D10 0.04216 0.00000 0.00000 -0.00008 -0.00008 0.04208 D11 1.79982 0.00001 0.00000 0.00113 0.00113 1.80095 D12 -1.78894 0.00000 0.00000 -0.00045 -0.00045 -1.78939 D13 -0.04216 0.00000 0.00000 0.00007 0.00007 -0.04208 D14 0.32022 0.00001 0.00000 -0.00029 -0.00029 0.31993 D15 -0.48147 0.00001 0.00000 -0.00001 -0.00001 -0.48149 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 1.75766 0.00001 0.00000 0.00121 0.00121 1.75887 D18 -1.83110 0.00000 0.00000 -0.00037 -0.00037 -1.83147 D19 0.43932 -0.00001 0.00000 0.00009 0.00009 0.43940 D20 0.80170 -0.00001 0.00000 -0.00028 -0.00028 0.80142 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.48148 -0.00001 0.00000 0.00001 0.00001 0.48149 D23 2.23914 0.00000 0.00000 0.00122 0.00122 2.24036 D24 -1.34963 -0.00001 0.00000 -0.00036 -0.00036 -1.34998 D25 -1.79982 -0.00001 0.00000 -0.00113 -0.00113 -1.80095 D26 -1.43744 -0.00001 0.00000 -0.00150 -0.00150 -1.43894 D27 -2.23914 0.00000 0.00000 -0.00122 -0.00122 -2.24036 D28 -1.75766 -0.00001 0.00000 -0.00121 -0.00121 -1.75887 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.69442 -0.00001 0.00000 -0.00158 -0.00158 2.69285 D31 1.78894 0.00000 0.00000 0.00044 0.00044 1.78939 D32 2.15133 0.00001 0.00000 0.00008 0.00008 2.15140 D33 1.34963 0.00001 0.00000 0.00036 0.00036 1.34998 D34 1.83110 0.00000 0.00000 0.00037 0.00037 1.83147 D35 -2.69442 0.00001 0.00000 0.00158 0.00158 -2.69285 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.14757 0.00000 0.00000 -0.00063 -0.00063 -2.14820 D39 -2.79862 0.00001 0.00000 -0.00018 -0.00018 -2.79880 D40 1.33700 0.00000 0.00000 -0.00081 -0.00081 1.33619 D41 -1.78213 -0.00001 0.00000 -0.00013 -0.00013 -1.78226 D42 2.35349 -0.00002 0.00000 -0.00076 -0.00076 2.35273 D43 2.09899 0.00000 0.00000 -0.00026 -0.00026 2.09873 D44 -0.04858 0.00000 0.00000 -0.00089 -0.00089 -0.04947 D45 -2.17655 0.00000 0.00000 0.00008 0.00008 -2.17646 D46 1.95907 -0.00001 0.00000 -0.00055 -0.00055 1.95852 D47 2.14756 0.00000 0.00000 0.00064 0.00064 2.14820 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 -2.35349 0.00002 0.00000 0.00076 0.00076 -2.35273 D50 1.78212 0.00001 0.00000 0.00013 0.00013 1.78226 D51 -1.33700 0.00000 0.00000 0.00081 0.00081 -1.33619 D52 2.79862 -0.00001 0.00000 0.00018 0.00018 2.79879 D53 0.04857 0.00000 0.00000 0.00090 0.00090 0.04947 D54 -2.09899 0.00000 0.00000 0.00026 0.00026 -2.09873 D55 -1.95908 0.00001 0.00000 0.00055 0.00055 -1.95852 D56 2.17654 0.00000 0.00000 -0.00008 -0.00008 2.17646 D57 -2.80378 0.00000 0.00000 0.00092 0.00092 -2.80286 D58 0.57800 0.00000 0.00000 0.00049 0.00049 0.57849 D59 -0.11429 0.00000 0.00000 -0.00005 -0.00005 -0.11433 D60 -3.01569 0.00000 0.00000 -0.00048 -0.00048 -3.01618 D61 1.46832 0.00001 0.00000 0.00124 0.00124 1.46956 D62 -1.43309 0.00001 0.00000 0.00081 0.00081 -1.43228 D63 1.96750 0.00000 0.00000 0.00144 0.00144 1.96893 D64 -0.93391 0.00000 0.00000 0.00100 0.00101 -0.93291 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 -0.70664 0.00001 0.00000 0.00090 0.00090 -0.70574 D67 2.19653 0.00001 0.00000 0.00130 0.00130 2.19784 D68 0.70664 -0.00001 0.00000 -0.00090 -0.00090 0.70574 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 2.90317 0.00000 0.00000 0.00040 0.00040 2.90358 D71 -2.19653 -0.00001 0.00000 -0.00131 -0.00131 -2.19783 D72 -2.90317 0.00000 0.00000 -0.00041 -0.00041 -2.90357 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 3.01570 0.00000 0.00000 0.00048 0.00048 3.01618 D75 -0.57799 0.00000 0.00000 -0.00049 -0.00049 -0.57848 D76 1.43308 -0.00001 0.00000 -0.00080 -0.00080 1.43227 D77 0.93390 0.00000 0.00000 -0.00100 -0.00100 0.93290 D78 0.11429 0.00000 0.00000 0.00005 0.00005 0.11433 D79 2.80378 0.00000 0.00000 -0.00092 -0.00092 2.80286 D80 -1.46833 -0.00001 0.00000 -0.00123 -0.00123 -1.46957 D81 -1.96750 0.00000 0.00000 -0.00143 -0.00143 -1.96894 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003608 0.001800 NO RMS Displacement 0.000643 0.001200 YES Predicted change in Energy=-4.602424D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.563591 -0.693105 -0.265910 2 6 0 -1.563702 0.692858 -0.265896 3 6 0 0.440804 1.437232 0.503603 4 6 0 1.336672 0.703715 -0.252822 5 1 0 1.904834 1.213548 -1.029599 6 6 0 1.336788 -0.703492 -0.252836 7 6 0 0.441041 -1.437172 0.503575 8 1 0 1.905036 -1.213216 -1.029621 9 1 0 0.391309 -2.517554 0.391505 10 1 0 0.095454 -1.068557 1.462655 11 1 0 0.095280 1.068543 1.462678 12 1 0 0.390894 2.517609 0.391553 13 1 0 -1.436168 1.235827 -1.195622 14 1 0 -2.083398 1.235709 0.518484 15 1 0 -1.435969 -1.236037 -1.195646 16 1 0 -2.083197 -1.236056 0.518461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385963 0.000000 3 C 3.024580 2.272502 0.000000 4 C 3.219130 2.900424 1.383043 0.000000 5 H 4.030945 3.589583 2.131696 1.089091 0.000000 6 C 2.900427 3.219131 2.440837 1.407206 2.145012 7 C 2.272507 3.024583 2.874404 2.440837 3.394058 8 H 3.589588 4.030947 3.394058 2.145012 2.426764 9 H 2.753623 3.815887 3.956685 3.418398 4.269826 10 H 2.425145 2.973764 2.705186 2.761238 3.833170 11 H 2.973764 2.425145 1.084040 2.148742 3.083335 12 H 3.815882 2.753616 1.087318 2.144745 2.451992 13 H 2.145084 1.084191 2.539873 2.976686 3.345199 14 H 2.146112 1.086289 2.532277 3.546097 4.278206 15 H 1.084191 2.145084 3.681859 3.512704 4.145962 16 H 1.086289 2.146112 3.676584 4.006631 4.929649 6 7 8 9 10 6 C 0.000000 7 C 1.383043 0.000000 8 H 1.089091 2.131696 0.000000 9 H 2.144745 1.087318 2.451992 0.000000 10 H 2.148742 1.084040 3.083335 1.826058 0.000000 11 H 2.761238 2.705186 3.833170 3.754349 2.137100 12 H 3.418398 3.956685 4.269827 5.035163 3.754348 13 H 3.512704 3.681862 4.145964 4.466153 3.836990 14 H 4.006632 3.676588 4.929651 4.497475 3.308851 15 H 2.976689 2.539876 3.345205 2.738664 3.072437 16 H 3.546100 2.532281 4.278210 2.789541 2.380353 11 12 13 14 15 11 H 0.000000 12 H 1.826058 0.000000 13 H 3.072438 2.738658 0.000000 14 H 2.380353 2.789533 1.832230 0.000000 15 H 3.836990 4.466149 2.471864 3.076838 0.000000 16 H 3.308850 4.497469 3.076838 2.471765 1.832230 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 1.576896 0.692988 -0.227304 2 6 0 1.576901 -0.692975 -0.227304 3 6 0 -0.447053 -1.437203 0.489634 4 6 0 -1.322828 -0.703610 -0.289895 5 1 0 -1.870573 -1.213392 -1.081234 6 6 0 -1.322836 0.703596 -0.289895 7 6 0 -0.447070 1.437201 0.489633 8 1 0 -1.870588 1.213372 -1.081233 9 1 0 -0.394349 2.517581 0.378911 10 1 0 -0.126648 1.068551 1.457398 11 1 0 -0.126638 -1.068549 1.457400 12 1 0 -0.394319 -2.517583 0.378912 13 1 0 1.473622 -1.235926 -1.160047 14 1 0 2.075917 -1.235873 0.570360 15 1 0 1.473612 1.235938 -1.160047 16 1 0 2.075906 1.235892 0.570360 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403589 3.4573571 2.2551247 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9728007225 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=19757727. SCF Done: E(RB3LYP) = -234.543896546 A.U. after 8 cycles Convg = 0.3567D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012279 0.000017411 -0.000005325 2 6 -0.000012277 -0.000017498 -0.000005306 3 6 0.000023062 0.000004555 0.000004177 4 6 -0.000004482 0.000002098 0.000008852 5 1 0.000000165 0.000000948 0.000000024 6 6 -0.000004561 -0.000002129 0.000008828 7 6 0.000023066 -0.000004471 0.000004187 8 1 0.000000140 -0.000000939 0.000000006 9 1 -0.000007488 0.000006952 -0.000001061 10 1 -0.000008432 0.000001473 -0.000010077 11 1 -0.000008444 -0.000001476 -0.000010123 12 1 -0.000007430 -0.000006943 -0.000001021 13 1 -0.000000315 0.000001245 0.000002582 14 1 0.000009766 0.000002810 0.000000830 15 1 -0.000000277 -0.000001242 0.000002597 16 1 0.000009786 -0.000002792 0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023066 RMS 0.000008037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013226 RMS 0.000002273 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01724 0.00084 0.00234 0.00601 0.00815 Eigenvalues --- 0.00843 0.00980 0.01047 0.01061 0.01167 Eigenvalues --- 0.01435 0.01597 0.01725 0.01840 0.01856 Eigenvalues --- 0.02244 0.02621 0.02953 0.03202 0.04120 Eigenvalues --- 0.04167 0.05168 0.05303 0.05591 0.07421 Eigenvalues --- 0.07775 0.09382 0.10613 0.22392 0.22687 Eigenvalues --- 0.25713 0.25833 0.26661 0.26782 0.27597 Eigenvalues --- 0.27622 0.31403 0.32680 0.32793 0.36007 Eigenvalues --- 0.37711 0.51367 Eigenvectors required to have negative eigenvalues: R8 R3 R11 R4 R17 1 0.34135 0.34129 0.22881 0.22871 0.17937 R25 R9 R2 D58 D75 1 0.17930 0.17758 0.17755 -0.17133 0.17132 RFO step: Lambda0=1.185420360D-08 Lambda=-2.21478653D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008559 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61909 -0.00001 0.00000 0.00002 0.00002 2.61911 R2 5.48101 0.00000 0.00000 -0.00005 -0.00005 5.48096 R3 4.29442 0.00000 0.00000 -0.00034 -0.00034 4.29408 R4 5.20359 0.00000 0.00000 -0.00048 -0.00048 5.20312 R5 4.58286 0.00000 0.00000 -0.00046 -0.00046 4.58240 R6 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R7 2.05279 0.00000 0.00000 -0.00001 -0.00001 2.05278 R8 4.29441 0.00000 0.00000 -0.00033 -0.00033 4.29408 R9 5.48101 0.00000 0.00000 -0.00005 -0.00005 5.48096 R10 4.58286 0.00000 0.00000 -0.00046 -0.00046 4.58240 R11 5.20358 0.00000 0.00000 -0.00047 -0.00047 5.20311 R12 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R13 2.05279 0.00000 0.00000 -0.00001 -0.00001 2.05278 R14 2.61357 -0.00001 0.00000 0.00002 0.00002 2.61359 R15 2.04854 0.00000 0.00000 -0.00001 -0.00001 2.04853 R16 2.05473 0.00000 0.00000 -0.00002 -0.00002 2.05472 R17 4.79966 0.00000 0.00000 -0.00004 -0.00004 4.79963 R18 4.78531 0.00000 0.00000 -0.00049 -0.00049 4.78482 R19 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R20 2.65923 0.00000 0.00000 -0.00004 -0.00004 2.65920 R21 2.61357 -0.00001 0.00000 0.00002 0.00002 2.61359 R22 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R23 2.05473 0.00000 0.00000 -0.00002 -0.00002 2.05472 R24 2.04854 0.00000 0.00000 -0.00001 -0.00001 2.04853 R25 4.79967 0.00000 0.00000 -0.00004 -0.00004 4.79963 R26 4.78532 0.00000 0.00000 -0.00049 -0.00049 4.78482 A1 1.57446 0.00000 0.00000 0.00000 0.00000 1.57445 A2 1.90444 0.00000 0.00000 0.00001 0.00001 1.90445 A3 2.29510 0.00000 0.00000 0.00005 0.00005 2.29516 A4 1.72629 0.00000 0.00000 0.00000 0.00000 1.72628 A5 2.09531 0.00000 0.00000 0.00000 0.00000 2.09530 A6 2.09414 0.00000 0.00000 0.00001 0.00001 2.09415 A7 0.77649 0.00000 0.00000 0.00004 0.00004 0.77654 A8 0.81226 0.00000 0.00000 0.00003 0.00003 0.81229 A9 1.45490 0.00000 0.00000 0.00018 0.00018 1.45508 A10 2.06381 0.00000 0.00000 -0.00011 -0.00011 2.06370 A11 0.70992 0.00000 0.00000 0.00007 0.00007 0.70998 A12 1.35858 0.00000 0.00000 0.00009 0.00009 1.35867 A13 1.40609 0.00000 0.00000 -0.00011 -0.00011 1.40598 A14 2.04112 0.00000 0.00000 0.00018 0.00018 2.04129 A15 1.30278 0.00000 0.00000 -0.00014 -0.00014 1.30265 A16 2.00999 0.00000 0.00000 -0.00003 -0.00003 2.00995 A17 1.90444 0.00000 0.00000 0.00001 0.00001 1.90445 A18 1.57446 0.00000 0.00000 -0.00001 -0.00001 1.57445 A19 1.72629 0.00000 0.00000 0.00000 0.00000 1.72628 A20 2.29511 0.00000 0.00000 0.00005 0.00005 2.29516 A21 2.09531 0.00000 0.00000 0.00000 0.00000 2.09530 A22 2.09414 0.00000 0.00000 0.00001 0.00001 2.09415 A23 0.81226 0.00000 0.00000 0.00002 0.00002 0.81229 A24 0.77650 0.00000 0.00000 0.00004 0.00004 0.77654 A25 1.45490 0.00000 0.00000 0.00018 0.00018 1.45508 A26 2.06381 0.00000 0.00000 -0.00011 -0.00011 2.06369 A27 0.70992 0.00000 0.00000 0.00006 0.00006 0.70999 A28 2.04112 0.00000 0.00000 0.00017 0.00017 2.04129 A29 1.30278 0.00000 0.00000 -0.00014 -0.00014 1.30265 A30 1.35858 0.00000 0.00000 0.00009 0.00009 1.35867 A31 1.40608 0.00000 0.00000 -0.00011 -0.00011 1.40598 A32 2.00999 0.00000 0.00000 -0.00003 -0.00003 2.00995 A33 2.10594 0.00000 0.00000 -0.00001 -0.00001 2.10592 A34 2.09480 0.00000 0.00000 0.00004 0.00004 2.09484 A35 1.64158 0.00000 0.00000 0.00015 0.00015 1.64173 A36 2.22269 0.00000 0.00000 0.00016 0.00016 2.22285 A37 1.99816 0.00000 0.00000 -0.00001 -0.00001 1.99816 A38 1.90644 0.00000 0.00000 -0.00009 -0.00009 1.90635 A39 1.21324 0.00000 0.00000 -0.00012 -0.00012 1.21312 A40 1.54672 0.00000 0.00000 -0.00011 -0.00011 1.54661 A41 1.60473 0.00000 0.00000 -0.00010 -0.00010 1.60462 A42 0.73917 0.00000 0.00000 0.00003 0.00003 0.73921 A43 2.11790 0.00000 0.00000 0.00007 0.00007 2.11797 A44 1.56714 0.00000 0.00000 0.00000 0.00000 1.56714 A45 2.07114 0.00000 0.00000 0.00000 0.00000 2.07115 A46 2.12990 0.00000 0.00000 -0.00003 -0.00003 2.12987 A47 2.05791 0.00000 0.00000 0.00002 0.00002 2.05793 A48 1.56713 0.00000 0.00000 0.00001 0.00001 1.56714 A49 2.11790 0.00000 0.00000 0.00007 0.00007 2.11797 A50 2.12990 0.00000 0.00000 -0.00003 -0.00003 2.12987 A51 2.05791 0.00000 0.00000 0.00002 0.00002 2.05793 A52 2.07114 0.00000 0.00000 0.00000 0.00000 2.07115 A53 2.09480 0.00000 0.00000 0.00004 0.00004 2.09484 A54 2.10594 0.00000 0.00000 -0.00001 -0.00001 2.10592 A55 1.64158 0.00000 0.00000 0.00015 0.00015 1.64173 A56 2.22269 0.00000 0.00000 0.00016 0.00016 2.22285 A57 1.99816 0.00000 0.00000 -0.00001 -0.00001 1.99816 A58 1.54672 0.00000 0.00000 -0.00011 -0.00011 1.54662 A59 1.60473 0.00000 0.00000 -0.00011 -0.00011 1.60463 A60 1.90644 0.00000 0.00000 -0.00009 -0.00009 1.90635 A61 1.21324 0.00000 0.00000 -0.00012 -0.00012 1.21312 A62 0.73917 0.00000 0.00000 0.00003 0.00003 0.73921 D1 -0.36202 0.00000 0.00000 0.00002 0.00002 -0.36200 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.80142 0.00000 0.00000 -0.00002 -0.00002 -0.80145 D4 -0.31993 0.00000 0.00000 0.00002 0.00002 -0.31991 D5 1.43894 0.00000 0.00000 0.00020 0.00020 1.43914 D6 -2.15140 0.00000 0.00000 0.00014 0.00014 -2.15127 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.36202 0.00000 0.00000 -0.00002 -0.00002 0.36200 D9 -0.43941 0.00000 0.00000 -0.00004 -0.00004 -0.43945 D10 0.04208 0.00000 0.00000 0.00000 0.00000 0.04208 D11 1.80095 0.00000 0.00000 0.00018 0.00018 1.80113 D12 -1.78939 0.00000 0.00000 0.00012 0.00012 -1.78927 D13 -0.04208 0.00000 0.00000 0.00000 0.00000 -0.04208 D14 0.31993 0.00000 0.00000 -0.00002 -0.00002 0.31991 D15 -0.48149 0.00000 0.00000 -0.00005 -0.00005 -0.48153 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 1.75887 0.00000 0.00000 0.00018 0.00018 1.75905 D18 -1.83147 0.00000 0.00000 0.00012 0.00012 -1.83136 D19 0.43940 0.00000 0.00000 0.00004 0.00004 0.43945 D20 0.80142 0.00000 0.00000 0.00003 0.00003 0.80145 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.48149 0.00000 0.00000 0.00005 0.00005 0.48153 D23 2.24036 0.00000 0.00000 0.00023 0.00023 2.24058 D24 -1.34998 0.00000 0.00000 0.00016 0.00016 -1.34982 D25 -1.80095 0.00000 0.00000 -0.00018 -0.00018 -1.80113 D26 -1.43894 0.00000 0.00000 -0.00020 -0.00020 -1.43914 D27 -2.24036 0.00000 0.00000 -0.00023 -0.00023 -2.24058 D28 -1.75887 0.00000 0.00000 -0.00018 -0.00018 -1.75905 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.69285 0.00000 0.00000 -0.00007 -0.00007 2.69278 D31 1.78939 0.00000 0.00000 -0.00011 -0.00011 1.78927 D32 2.15140 0.00000 0.00000 -0.00013 -0.00013 2.15127 D33 1.34998 0.00000 0.00000 -0.00016 -0.00016 1.34982 D34 1.83147 0.00000 0.00000 -0.00011 -0.00011 1.83136 D35 -2.69285 0.00000 0.00000 0.00007 0.00007 -2.69278 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.14820 0.00000 0.00000 -0.00006 -0.00006 -2.14826 D39 -2.79880 0.00000 0.00000 -0.00005 -0.00005 -2.79885 D40 1.33619 0.00000 0.00000 -0.00011 -0.00011 1.33608 D41 -1.78226 0.00000 0.00000 0.00001 0.00001 -1.78225 D42 2.35273 0.00000 0.00000 -0.00005 -0.00005 2.35268 D43 2.09873 0.00000 0.00000 -0.00001 -0.00001 2.09872 D44 -0.04947 0.00000 0.00000 -0.00007 -0.00007 -0.04954 D45 -2.17646 0.00000 0.00000 0.00003 0.00003 -2.17643 D46 1.95852 0.00000 0.00000 -0.00003 -0.00003 1.95850 D47 2.14820 0.00000 0.00000 0.00006 0.00006 2.14826 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 -2.35273 0.00000 0.00000 0.00005 0.00005 -2.35268 D50 1.78226 0.00000 0.00000 -0.00001 -0.00001 1.78225 D51 -1.33619 0.00000 0.00000 0.00011 0.00011 -1.33608 D52 2.79879 0.00000 0.00000 0.00005 0.00005 2.79885 D53 0.04947 0.00000 0.00000 0.00007 0.00007 0.04954 D54 -2.09873 0.00000 0.00000 0.00001 0.00001 -2.09872 D55 -1.95852 0.00000 0.00000 0.00002 0.00002 -1.95850 D56 2.17646 0.00000 0.00000 -0.00003 -0.00003 2.17643 D57 -2.80286 0.00000 0.00000 0.00003 0.00003 -2.80283 D58 0.57849 0.00000 0.00000 0.00006 0.00006 0.57855 D59 -0.11433 0.00000 0.00000 0.00008 0.00008 -0.11426 D60 -3.01618 0.00000 0.00000 0.00011 0.00011 -3.01607 D61 1.46956 0.00000 0.00000 0.00004 0.00004 1.46961 D62 -1.43228 0.00000 0.00000 0.00007 0.00007 -1.43220 D63 1.96893 0.00000 0.00000 0.00012 0.00012 1.96905 D64 -0.93291 0.00000 0.00000 0.00015 0.00015 -0.93276 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 -0.70574 0.00000 0.00000 0.00013 0.00013 -0.70561 D67 2.19784 0.00000 0.00000 0.00010 0.00010 2.19793 D68 0.70574 0.00000 0.00000 -0.00013 -0.00013 0.70561 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 2.90358 0.00000 0.00000 -0.00003 -0.00003 2.90354 D71 -2.19783 0.00000 0.00000 -0.00010 -0.00010 -2.19793 D72 -2.90357 0.00000 0.00000 0.00003 0.00003 -2.90354 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 3.01618 0.00000 0.00000 -0.00011 -0.00011 3.01607 D75 -0.57848 0.00000 0.00000 -0.00007 -0.00007 -0.57855 D76 1.43227 0.00000 0.00000 -0.00007 -0.00007 1.43220 D77 0.93290 0.00000 0.00000 -0.00015 -0.00015 0.93275 D78 0.11433 0.00000 0.00000 -0.00008 -0.00008 0.11426 D79 2.80286 0.00000 0.00000 -0.00003 -0.00003 2.80283 D80 -1.46957 0.00000 0.00000 -0.00004 -0.00004 -1.46961 D81 -1.96894 0.00000 0.00000 -0.00012 -0.00012 -1.96906 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000373 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-5.146825D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.386 -DE/DX = 0.0 ! ! R2 R(1,6) 2.9004 -DE/DX = 0.0 ! ! R3 R(1,7) 2.2725 -DE/DX = 0.0 ! ! R4 R(1,9) 2.7536 -DE/DX = 0.0 ! ! R5 R(1,10) 2.4251 -DE/DX = 0.0 ! ! R6 R(1,15) 1.0842 -DE/DX = 0.0 ! ! R7 R(1,16) 1.0863 -DE/DX = 0.0 ! ! R8 R(2,3) 2.2725 -DE/DX = 0.0 ! ! R9 R(2,4) 2.9004 -DE/DX = 0.0 ! ! R10 R(2,11) 2.4251 -DE/DX = 0.0 ! ! R11 R(2,12) 2.7536 -DE/DX = 0.0 ! ! R12 R(2,13) 1.0842 -DE/DX = 0.0 ! ! R13 R(2,14) 1.0863 -DE/DX = 0.0 ! ! R14 R(3,4) 1.383 -DE/DX = 0.0 ! ! R15 R(3,11) 1.084 -DE/DX = 0.0 ! ! R16 R(3,12) 1.0873 -DE/DX = 0.0 ! ! R17 R(3,13) 2.5399 -DE/DX = 0.0 ! ! R18 R(3,14) 2.5323 -DE/DX = 0.0 ! ! R19 R(4,5) 1.0891 -DE/DX = 0.0 ! ! R20 R(4,6) 1.4072 -DE/DX = 0.0 ! ! R21 R(6,7) 1.383 -DE/DX = 0.0 ! ! R22 R(6,8) 1.0891 -DE/DX = 0.0 ! ! R23 R(7,9) 1.0873 -DE/DX = 0.0 ! ! R24 R(7,10) 1.084 -DE/DX = 0.0 ! ! R25 R(7,15) 2.5399 -DE/DX = 0.0 ! ! R26 R(7,16) 2.5323 -DE/DX = 0.0 ! ! A1 A(2,1,6) 90.2098 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.1164 -DE/DX = 0.0 ! ! A3 A(2,1,9) 131.4998 -DE/DX = 0.0 ! ! A4 A(2,1,10) 98.9089 -DE/DX = 0.0 ! ! A5 A(2,1,15) 120.0522 -DE/DX = 0.0 ! ! A6 A(2,1,16) 119.9852 -DE/DX = 0.0 ! ! A7 A(6,1,9) 44.4899 -DE/DX = 0.0 ! ! A8 A(6,1,10) 46.5393 -DE/DX = 0.0 ! ! A9 A(6,1,15) 83.3596 -DE/DX = 0.0 ! ! A10 A(6,1,16) 118.2474 -DE/DX = 0.0 ! ! A11 A(9,1,10) 40.6754 -DE/DX = 0.0 ! ! A12 A(9,1,15) 77.8409 -DE/DX = 0.0 ! ! A13 A(9,1,16) 80.5628 -DE/DX = 0.0 ! ! A14 A(10,1,15) 116.9474 -DE/DX = 0.0 ! ! A15 A(10,1,16) 74.6439 -DE/DX = 0.0 ! ! A16 A(15,1,16) 115.1638 -DE/DX = 0.0 ! ! A17 A(1,2,3) 109.1165 -DE/DX = 0.0 ! ! A18 A(1,2,4) 90.2099 -DE/DX = 0.0 ! ! A19 A(1,2,11) 98.9089 -DE/DX = 0.0 ! ! A20 A(1,2,12) 131.5 -DE/DX = 0.0 ! ! A21 A(1,2,13) 120.0522 -DE/DX = 0.0 ! ! A22 A(1,2,14) 119.9852 -DE/DX = 0.0 ! ! A23 A(4,2,11) 46.5393 -DE/DX = 0.0 ! ! A24 A(4,2,12) 44.49 -DE/DX = 0.0 ! ! A25 A(4,2,13) 83.3596 -DE/DX = 0.0 ! ! A26 A(4,2,14) 118.2474 -DE/DX = 0.0 ! ! A27 A(11,2,12) 40.6755 -DE/DX = 0.0 ! ! A28 A(11,2,13) 116.9475 -DE/DX = 0.0 ! ! A29 A(11,2,14) 74.644 -DE/DX = 0.0 ! ! A30 A(12,2,13) 77.8409 -DE/DX = 0.0 ! ! A31 A(12,2,14) 80.5627 -DE/DX = 0.0 ! ! A32 A(13,2,14) 115.1638 -DE/DX = 0.0 ! ! A33 A(4,3,11) 120.6613 -DE/DX = 0.0 ! ! A34 A(4,3,12) 120.0232 -DE/DX = 0.0 ! ! A35 A(4,3,13) 94.0558 -DE/DX = 0.0 ! ! A36 A(4,3,14) 127.3507 -DE/DX = 0.0 ! ! A37 A(11,3,12) 114.4864 -DE/DX = 0.0 ! ! A38 A(11,3,13) 109.2312 -DE/DX = 0.0 ! ! A39 A(11,3,14) 69.5135 -DE/DX = 0.0 ! ! A40 A(12,3,13) 88.6205 -DE/DX = 0.0 ! ! A41 A(12,3,14) 91.9441 -DE/DX = 0.0 ! ! A42 A(13,3,14) 42.3516 -DE/DX = 0.0 ! ! A43 A(2,4,5) 121.3465 -DE/DX = 0.0 ! ! A44 A(2,4,6) 89.7903 -DE/DX = 0.0 ! ! A45 A(3,4,5) 118.6679 -DE/DX = 0.0 ! ! A46 A(3,4,6) 122.0341 -DE/DX = 0.0 ! ! A47 A(5,4,6) 117.9096 -DE/DX = 0.0 ! ! A48 A(1,6,4) 89.7901 -DE/DX = 0.0 ! ! A49 A(1,6,8) 121.3467 -DE/DX = 0.0 ! ! A50 A(4,6,7) 122.0341 -DE/DX = 0.0 ! ! A51 A(4,6,8) 117.9096 -DE/DX = 0.0 ! ! A52 A(7,6,8) 118.6679 -DE/DX = 0.0 ! ! A53 A(6,7,9) 120.0232 -DE/DX = 0.0 ! ! A54 A(6,7,10) 120.6613 -DE/DX = 0.0 ! ! A55 A(6,7,15) 94.0558 -DE/DX = 0.0 ! ! A56 A(6,7,16) 127.3506 -DE/DX = 0.0 ! ! A57 A(9,7,10) 114.4864 -DE/DX = 0.0 ! ! A58 A(9,7,15) 88.6207 -DE/DX = 0.0 ! ! A59 A(9,7,16) 91.9443 -DE/DX = 0.0 ! ! A60 A(10,7,15) 109.2309 -DE/DX = 0.0 ! ! A61 A(10,7,16) 69.5133 -DE/DX = 0.0 ! ! A62 A(15,7,16) 42.3515 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -20.742 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,11) -45.918 -DE/DX = 0.0 ! ! D4 D(6,1,2,12) -18.3309 -DE/DX = 0.0 ! ! D5 D(6,1,2,13) 82.445 -DE/DX = 0.0 ! ! D6 D(6,1,2,14) -123.2664 -DE/DX = 0.0 ! ! D7 D(7,1,2,3) -0.0001 -DE/DX = 0.0 ! ! D8 D(7,1,2,4) 20.742 -DE/DX = 0.0 ! ! D9 D(7,1,2,11) -25.1761 -DE/DX = 0.0 ! ! D10 D(7,1,2,12) 2.4111 -DE/DX = 0.0 ! ! D11 D(7,1,2,13) 103.1869 -DE/DX = 0.0 ! ! D12 D(7,1,2,14) -102.5244 -DE/DX = 0.0 ! ! D13 D(9,1,2,3) -2.4112 -DE/DX = 0.0 ! ! D14 D(9,1,2,4) 18.3308 -DE/DX = 0.0 ! ! D15 D(9,1,2,11) -27.5872 -DE/DX = 0.0 ! ! D16 D(9,1,2,12) -0.0001 -DE/DX = 0.0 ! ! D17 D(9,1,2,13) 100.7758 -DE/DX = 0.0 ! ! D18 D(9,1,2,14) -104.9356 -DE/DX = 0.0 ! ! D19 D(10,1,2,3) 25.176 -DE/DX = 0.0 ! ! D20 D(10,1,2,4) 45.918 -DE/DX = 0.0 ! ! D21 D(10,1,2,11) -0.0001 -DE/DX = 0.0 ! ! D22 D(10,1,2,12) 27.5871 -DE/DX = 0.0 ! ! D23 D(10,1,2,13) 128.3629 -DE/DX = 0.0 ! ! D24 D(10,1,2,14) -77.3484 -DE/DX = 0.0 ! ! D25 D(15,1,2,3) -103.1869 -DE/DX = 0.0 ! ! D26 D(15,1,2,4) -82.4449 -DE/DX = 0.0 ! ! D27 D(15,1,2,11) -128.3629 -DE/DX = 0.0 ! ! D28 D(15,1,2,12) -100.7758 -DE/DX = 0.0 ! ! D29 D(15,1,2,13) 0.0 -DE/DX = 0.0 ! ! D30 D(15,1,2,14) 154.2887 -DE/DX = 0.0 ! ! D31 D(16,1,2,3) 102.5243 -DE/DX = 0.0 ! ! D32 D(16,1,2,4) 123.2663 -DE/DX = 0.0 ! ! D33 D(16,1,2,11) 77.3483 -DE/DX = 0.0 ! ! D34 D(16,1,2,12) 104.9354 -DE/DX = 0.0 ! ! D35 D(16,1,2,13) -154.2888 -DE/DX = 0.0 ! ! D36 D(16,1,2,14) -0.0001 -DE/DX = 0.0 ! ! D37 D(2,1,6,4) 0.0 -DE/DX = 0.0 ! ! D38 D(2,1,6,8) -123.0828 -DE/DX = 0.0 ! ! D39 D(9,1,6,4) -160.3592 -DE/DX = 0.0 ! ! D40 D(9,1,6,8) 76.5581 -DE/DX = 0.0 ! ! D41 D(10,1,6,4) -102.1158 -DE/DX = 0.0 ! ! D42 D(10,1,6,8) 134.8014 -DE/DX = 0.0 ! ! D43 D(15,1,6,4) 120.2482 -DE/DX = 0.0 ! ! D44 D(15,1,6,8) -2.8345 -DE/DX = 0.0 ! ! D45 D(16,1,6,4) -124.7021 -DE/DX = 0.0 ! ! D46 D(16,1,6,8) 112.2151 -DE/DX = 0.0 ! ! D47 D(1,2,4,5) 123.0828 -DE/DX = 0.0 ! ! D48 D(1,2,4,6) 0.0 -DE/DX = 0.0 ! ! D49 D(11,2,4,5) -134.8015 -DE/DX = 0.0 ! ! D50 D(11,2,4,6) 102.1157 -DE/DX = 0.0 ! ! D51 D(12,2,4,5) -76.5581 -DE/DX = 0.0 ! ! D52 D(12,2,4,6) 160.3591 -DE/DX = 0.0 ! ! D53 D(13,2,4,5) 2.8345 -DE/DX = 0.0 ! ! D54 D(13,2,4,6) -120.2482 -DE/DX = 0.0 ! ! D55 D(14,2,4,5) -112.2151 -DE/DX = 0.0 ! ! D56 D(14,2,4,6) 124.7022 -DE/DX = 0.0 ! ! D57 D(11,3,4,5) -160.592 -DE/DX = 0.0 ! ! D58 D(11,3,4,6) 33.1448 -DE/DX = 0.0 ! ! D59 D(12,3,4,5) -6.5509 -DE/DX = 0.0 ! ! D60 D(12,3,4,6) -172.8141 -DE/DX = 0.0 ! ! D61 D(13,3,4,5) 84.1997 -DE/DX = 0.0 ! ! D62 D(13,3,4,6) -82.0635 -DE/DX = 0.0 ! ! D63 D(14,3,4,5) 112.8115 -DE/DX = 0.0 ! ! D64 D(14,3,4,6) -53.4517 -DE/DX = 0.0 ! ! D65 D(2,4,6,1) 0.0 -DE/DX = 0.0 ! ! D66 D(2,4,6,7) -40.4359 -DE/DX = 0.0 ! ! D67 D(2,4,6,8) 125.9267 -DE/DX = 0.0 ! ! D68 D(3,4,6,1) 40.436 -DE/DX = 0.0 ! ! D69 D(3,4,6,7) 0.0 -DE/DX = 0.0 ! ! D70 D(3,4,6,8) 166.3627 -DE/DX = 0.0 ! ! D71 D(5,4,6,1) -125.9267 -DE/DX = 0.0 ! ! D72 D(5,4,6,7) -166.3626 -DE/DX = 0.0 ! ! D73 D(5,4,6,8) 0.0001 -DE/DX = 0.0 ! ! D74 D(4,6,7,9) 172.8141 -DE/DX = 0.0 ! ! D75 D(4,6,7,10) -33.1446 -DE/DX = 0.0 ! ! D76 D(4,6,7,15) 82.0633 -DE/DX = 0.0 ! ! D77 D(4,6,7,16) 53.4515 -DE/DX = 0.0 ! ! D78 D(8,6,7,9) 6.5509 -DE/DX = 0.0 ! ! D79 D(8,6,7,10) 160.5921 -DE/DX = 0.0 ! ! D80 D(8,6,7,15) -84.2 -DE/DX = 0.0 ! ! D81 D(8,6,7,16) -112.8118 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.563591 -0.693105 -0.265910 2 6 0 -1.563702 0.692858 -0.265896 3 6 0 0.440804 1.437232 0.503603 4 6 0 1.336672 0.703715 -0.252822 5 1 0 1.904834 1.213548 -1.029599 6 6 0 1.336788 -0.703492 -0.252836 7 6 0 0.441041 -1.437172 0.503575 8 1 0 1.905036 -1.213216 -1.029621 9 1 0 0.391309 -2.517554 0.391505 10 1 0 0.095454 -1.068557 1.462655 11 1 0 0.095280 1.068543 1.462678 12 1 0 0.390894 2.517609 0.391553 13 1 0 -1.436168 1.235827 -1.195622 14 1 0 -2.083398 1.235709 0.518484 15 1 0 -1.435969 -1.236037 -1.195646 16 1 0 -2.083197 -1.236056 0.518461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385963 0.000000 3 C 3.024580 2.272502 0.000000 4 C 3.219130 2.900424 1.383043 0.000000 5 H 4.030945 3.589583 2.131696 1.089091 0.000000 6 C 2.900427 3.219131 2.440837 1.407206 2.145012 7 C 2.272507 3.024583 2.874404 2.440837 3.394058 8 H 3.589588 4.030947 3.394058 2.145012 2.426764 9 H 2.753623 3.815887 3.956685 3.418398 4.269826 10 H 2.425145 2.973764 2.705186 2.761238 3.833170 11 H 2.973764 2.425145 1.084040 2.148742 3.083335 12 H 3.815882 2.753616 1.087318 2.144745 2.451992 13 H 2.145084 1.084191 2.539873 2.976686 3.345199 14 H 2.146112 1.086289 2.532277 3.546097 4.278206 15 H 1.084191 2.145084 3.681859 3.512704 4.145962 16 H 1.086289 2.146112 3.676584 4.006631 4.929649 6 7 8 9 10 6 C 0.000000 7 C 1.383043 0.000000 8 H 1.089091 2.131696 0.000000 9 H 2.144745 1.087318 2.451992 0.000000 10 H 2.148742 1.084040 3.083335 1.826058 0.000000 11 H 2.761238 2.705186 3.833170 3.754349 2.137100 12 H 3.418398 3.956685 4.269827 5.035163 3.754348 13 H 3.512704 3.681862 4.145964 4.466153 3.836990 14 H 4.006632 3.676588 4.929651 4.497475 3.308851 15 H 2.976689 2.539876 3.345205 2.738664 3.072437 16 H 3.546100 2.532281 4.278210 2.789541 2.380353 11 12 13 14 15 11 H 0.000000 12 H 1.826058 0.000000 13 H 3.072438 2.738658 0.000000 14 H 2.380353 2.789533 1.832230 0.000000 15 H 3.836990 4.466149 2.471864 3.076838 0.000000 16 H 3.308850 4.497469 3.076838 2.471765 1.832230 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 1.576896 0.692988 -0.227304 2 6 0 1.576901 -0.692975 -0.227304 3 6 0 -0.447053 -1.437203 0.489634 4 6 0 -1.322828 -0.703610 -0.289895 5 1 0 -1.870573 -1.213392 -1.081234 6 6 0 -1.322836 0.703596 -0.289895 7 6 0 -0.447070 1.437201 0.489633 8 1 0 -1.870588 1.213372 -1.081233 9 1 0 -0.394349 2.517581 0.378911 10 1 0 -0.126648 1.068551 1.457398 11 1 0 -0.126638 -1.068549 1.457400 12 1 0 -0.394319 -2.517583 0.378912 13 1 0 1.473622 -1.235926 -1.160047 14 1 0 2.075917 -1.235873 0.570360 15 1 0 1.473612 1.235938 -1.160047 16 1 0 2.075906 1.235892 0.570360 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403589 3.4573571 2.2551247 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18530 -10.18528 -10.18098 -10.18039 -10.17571 Alpha occ. eigenvalues -- -10.17521 -0.80026 -0.73934 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57581 -0.51484 -0.48497 -0.45842 -0.42157 Alpha occ. eigenvalues -- -0.40126 -0.39988 -0.36126 -0.35002 -0.33748 Alpha occ. eigenvalues -- -0.33507 -0.22107 -0.21897 Alpha virt. eigenvalues -- -0.00863 0.01958 0.09612 0.10980 0.12508 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15216 0.17257 0.20355 Alpha virt. eigenvalues -- 0.20553 0.23971 0.24999 0.29348 0.32427 Alpha virt. eigenvalues -- 0.36490 0.43180 0.46597 0.50500 0.52396 Alpha virt. eigenvalues -- 0.55563 0.57717 0.58425 0.61580 0.62707 Alpha virt. eigenvalues -- 0.64311 0.65789 0.67234 0.67546 0.73022 Alpha virt. eigenvalues -- 0.74527 0.82096 0.85458 0.86436 0.86462 Alpha virt. eigenvalues -- 0.86720 0.88480 0.89383 0.93856 0.95401 Alpha virt. eigenvalues -- 0.96127 0.98965 1.00750 1.05957 1.07023 Alpha virt. eigenvalues -- 1.11163 1.16090 1.23212 1.28854 1.38663 Alpha virt. eigenvalues -- 1.39800 1.49549 1.52965 1.60924 1.61219 Alpha virt. eigenvalues -- 1.73967 1.76518 1.82981 1.92149 1.93228 Alpha virt. eigenvalues -- 1.96089 1.97566 1.99289 2.03553 2.05342 Alpha virt. eigenvalues -- 2.09034 2.13044 2.19533 2.19766 2.25202 Alpha virt. eigenvalues -- 2.27786 2.27837 2.43194 2.52854 2.57665 Alpha virt. eigenvalues -- 2.60458 2.60925 2.67136 2.70070 2.87018 Alpha virt. eigenvalues -- 3.05003 4.12013 4.22893 4.27924 4.28734 Alpha virt. eigenvalues -- 4.43247 4.53692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.022927 0.570370 -0.014176 -0.022200 -0.000100 -0.013595 2 C 0.570370 5.022927 0.090531 -0.013595 0.000600 -0.022200 3 C -0.014176 0.090531 5.097591 0.564589 -0.059613 -0.043047 4 C -0.022200 -0.013595 0.564589 4.789081 0.369501 0.546341 5 H -0.000100 0.000600 -0.059613 0.369501 0.617450 -0.045300 6 C -0.013595 -0.022200 -0.043047 0.546341 -0.045300 4.789080 7 C 0.090531 -0.014176 -0.030611 -0.043047 0.006654 0.564589 8 H 0.000600 -0.000100 0.006654 -0.045300 -0.008005 0.369501 9 H -0.004589 0.000937 0.000390 0.005469 -0.000159 -0.026903 10 H -0.013413 -0.006328 0.005834 -0.013391 -0.000012 -0.029610 11 H -0.006328 -0.013413 0.370661 -0.029610 0.005451 -0.013391 12 H 0.000937 -0.004589 0.362271 -0.026903 -0.007313 0.005469 13 H -0.034306 0.382180 -0.007001 -0.002515 0.000399 0.000449 14 H -0.038180 0.376824 -0.008609 0.000309 -0.000044 0.000522 15 H 0.382180 -0.034306 0.000600 0.000449 -0.000006 -0.002515 16 H 0.376824 -0.038180 0.000866 0.000522 0.000006 0.000309 7 8 9 10 11 12 1 C 0.090531 0.000600 -0.004589 -0.013413 -0.006328 0.000937 2 C -0.014176 -0.000100 0.000937 -0.006328 -0.013413 -0.004589 3 C -0.030611 0.006654 0.000390 0.005834 0.370661 0.362271 4 C -0.043047 -0.045300 0.005469 -0.013391 -0.029610 -0.026903 5 H 0.006654 -0.008005 -0.000159 -0.000012 0.005451 -0.007313 6 C 0.564589 0.369501 -0.026903 -0.029610 -0.013391 0.005469 7 C 5.097590 -0.059613 0.362271 0.370661 0.005834 0.000390 8 H -0.059613 0.617450 -0.007313 0.005451 -0.000012 -0.000159 9 H 0.362271 -0.007313 0.573360 -0.043173 -0.000092 -0.000007 10 H 0.370661 0.005451 -0.043173 0.564533 0.005132 -0.000092 11 H 0.005834 -0.000012 -0.000092 0.005132 0.564533 -0.043173 12 H 0.000390 -0.000159 -0.000007 -0.000092 -0.043173 0.573360 13 H 0.000600 -0.000006 -0.000023 -0.000001 0.000916 -0.000779 14 H 0.000866 0.000006 -0.000025 0.000432 -0.002761 0.000386 15 H -0.007001 0.000399 -0.000779 0.000916 -0.000001 -0.000023 16 H -0.008609 -0.000044 0.000386 -0.002761 0.000432 -0.000025 13 14 15 16 1 C -0.034306 -0.038180 0.382180 0.376824 2 C 0.382180 0.376824 -0.034306 -0.038180 3 C -0.007001 -0.008609 0.000600 0.000866 4 C -0.002515 0.000309 0.000449 0.000522 5 H 0.000399 -0.000044 -0.000006 0.000006 6 C 0.000449 0.000522 -0.002515 0.000309 7 C 0.000600 0.000866 -0.007001 -0.008609 8 H -0.000006 0.000006 0.000399 -0.000044 9 H -0.000023 -0.000025 -0.000779 0.000386 10 H -0.000001 0.000432 0.000916 -0.002761 11 H 0.000916 -0.002761 -0.000001 0.000432 12 H -0.000779 0.000386 -0.000023 -0.000025 13 H 0.553319 -0.042363 -0.007938 0.004828 14 H -0.042363 0.570620 0.004828 -0.008119 15 H -0.007938 0.004828 0.553319 -0.042363 16 H 0.004828 -0.008119 -0.042363 0.570620 Mulliken atomic charges: 1 1 C -0.297483 2 C -0.297483 3 C -0.336929 4 C -0.079699 5 H 0.120490 6 C -0.079699 7 C -0.336929 8 H 0.120490 9 H 0.140251 10 H 0.155822 11 H 0.155822 12 H 0.140251 13 H 0.152241 14 H 0.145307 15 H 0.152241 16 H 0.145307 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000065 2 C 0.000065 3 C -0.040856 4 C 0.040791 6 C 0.040790 7 C -0.040856 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 615.2344 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3939 Y= 0.0000 Z= 0.0065 Tot= 0.3939 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6376 YY= -35.6283 ZZ= -36.6987 XY= 0.0000 XZ= 2.5897 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9827 YY= 2.0266 ZZ= 0.9561 XY= 0.0000 XZ= 2.5897 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6383 YYY= 0.0000 ZZZ= 0.1719 XYY= 1.1149 XXY= 0.0000 XXZ= -1.8781 XZZ= 1.1852 YZZ= 0.0000 YYZ= -1.1635 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2616 YYYY= -313.6006 ZZZZ= -102.5958 XXXY= -0.0002 XXXZ= 16.8192 YYYX= -0.0002 YYYZ= 0.0001 ZZZX= 2.7285 ZZZY= 0.0000 XXYY= -122.3002 XXZZ= -82.8303 YYZZ= -71.9629 XXYZ= 0.0000 YYXZ= 4.1429 ZZXY= 0.0000 N-N= 2.239728007225D+02 E-N=-9.900698890163D+02 KE= 2.321593373781D+02 1|1|UNPC-CHWS-123|FTS|RB3LYP|6-31G(d)|C6H10|YC5410|07-Feb-2013|0||# op t=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity||TS opt||0 ,1|C,-1.5635907211,-0.6931053789,-0.2659095737|C,-1.5637021328,0.69285 78671,-0.2658960383|C,0.4408037979,1.4372322399,0.5036028479|C,1.33667 19337,0.7037145808,-0.2528222826|H,1.9048341817,1.2135477677,-1.029598 8979|C,1.3367880662,-0.7034915318,-0.2528355997|C,0.4410406605,-1.4371 716058,0.5035748538|H,1.9050355887,-1.2132162649,-1.0296210282|H,0.391 3091295,-2.5175544726,0.3915048032|H,0.0954539471,-1.0685571732,1.4626 553928|H,0.0952803208,1.0685430138,1.4626775323|H,0.3908936409,2.51760 89859,0.3915531355|H,-1.4361684985,1.2358273986,-1.1956220294|H,-2.083 3975067,1.2357090246,0.5184841055|H,-1.4359690226,-1.2360366133,-1.195 6458407|H,-2.0831973852,-1.2360558378,0.5184606195||Version=EM64W-G09R evC.01|State=1-A|HF=-234.5438965|RMSD=3.567e-009|RMSF=8.037e-006|Dipol e=-0.1549809,-0.0000114,-0.0015007|Quadrupole=-2.1151532,1.5066992,0.6 08454,-0.0002811,-1.9991513,-0.0001557|PG=C01 [X(C6H10)]||@ In the beginning there was nothing, which exploded. Job cpu time: 0 days 0 hours 14 minutes 25.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 07 19:24:05 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: H:\homework\lab\3rd year\Computational\Mod 3\datransitionstate631gd.chk ------ TS opt ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5635907211,-0.6931053789,-0.2659095737 C,0,-1.5637021328,0.6928578671,-0.2658960383 C,0,0.4408037979,1.4372322399,0.5036028479 C,0,1.3366719337,0.7037145808,-0.2528222826 H,0,1.9048341817,1.2135477677,-1.0295988979 C,0,1.3367880662,-0.7034915318,-0.2528355997 C,0,0.4410406605,-1.4371716058,0.5035748538 H,0,1.9050355887,-1.2132162649,-1.0296210282 H,0,0.3913091295,-2.5175544726,0.3915048032 H,0,0.0954539471,-1.0685571732,1.4626553928 H,0,0.0952803208,1.0685430138,1.4626775323 H,0,0.3908936409,2.5176089859,0.3915531355 H,0,-1.4361684985,1.2358273986,-1.1956220294 H,0,-2.0833975067,1.2357090246,0.5184841055 H,0,-1.4359690226,-1.2360366133,-1.1956458407 H,0,-2.0831973852,-1.2360558378,0.5184606195 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.386 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.9004 calculate D2E/DX2 analytically ! ! R3 R(1,7) 2.2725 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.7536 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.4251 calculate D2E/DX2 analytically ! ! R6 R(1,15) 1.0842 calculate D2E/DX2 analytically ! ! R7 R(1,16) 1.0863 calculate D2E/DX2 analytically ! ! R8 R(2,3) 2.2725 calculate D2E/DX2 analytically ! ! R9 R(2,4) 2.9004 calculate D2E/DX2 analytically ! ! R10 R(2,11) 2.4251 calculate D2E/DX2 analytically ! ! R11 R(2,12) 2.7536 calculate D2E/DX2 analytically ! ! R12 R(2,13) 1.0842 calculate D2E/DX2 analytically ! ! R13 R(2,14) 1.0863 calculate D2E/DX2 analytically ! ! R14 R(3,4) 1.383 calculate D2E/DX2 analytically ! ! R15 R(3,11) 1.084 calculate D2E/DX2 analytically ! ! R16 R(3,12) 1.0873 calculate D2E/DX2 analytically ! ! R17 R(3,13) 2.5399 calculate D2E/DX2 analytically ! ! R18 R(3,14) 2.5323 calculate D2E/DX2 analytically ! ! R19 R(4,5) 1.0891 calculate D2E/DX2 analytically ! ! R20 R(4,6) 1.4072 calculate D2E/DX2 analytically ! ! R21 R(6,7) 1.383 calculate D2E/DX2 analytically ! ! R22 R(6,8) 1.0891 calculate D2E/DX2 analytically ! ! R23 R(7,9) 1.0873 calculate D2E/DX2 analytically ! ! R24 R(7,10) 1.084 calculate D2E/DX2 analytically ! ! R25 R(7,15) 2.5399 calculate D2E/DX2 analytically ! ! R26 R(7,16) 2.5323 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 90.2098 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.1164 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 131.4998 calculate D2E/DX2 analytically ! ! A4 A(2,1,10) 98.9089 calculate D2E/DX2 analytically ! ! A5 A(2,1,15) 120.0522 calculate D2E/DX2 analytically ! ! A6 A(2,1,16) 119.9852 calculate D2E/DX2 analytically ! ! A7 A(6,1,9) 44.4899 calculate D2E/DX2 analytically ! ! A8 A(6,1,10) 46.5393 calculate D2E/DX2 analytically ! ! A9 A(6,1,15) 83.3596 calculate D2E/DX2 analytically ! ! A10 A(6,1,16) 118.2474 calculate D2E/DX2 analytically ! ! A11 A(9,1,10) 40.6754 calculate D2E/DX2 analytically ! ! A12 A(9,1,15) 77.8409 calculate D2E/DX2 analytically ! ! A13 A(9,1,16) 80.5628 calculate D2E/DX2 analytically ! ! A14 A(10,1,15) 116.9474 calculate D2E/DX2 analytically ! ! A15 A(10,1,16) 74.6439 calculate D2E/DX2 analytically ! ! A16 A(15,1,16) 115.1638 calculate D2E/DX2 analytically ! ! A17 A(1,2,3) 109.1165 calculate D2E/DX2 analytically ! ! A18 A(1,2,4) 90.2099 calculate D2E/DX2 analytically ! ! A19 A(1,2,11) 98.9089 calculate D2E/DX2 analytically ! ! A20 A(1,2,12) 131.5 calculate D2E/DX2 analytically ! ! A21 A(1,2,13) 120.0522 calculate D2E/DX2 analytically ! ! A22 A(1,2,14) 119.9852 calculate D2E/DX2 analytically ! ! A23 A(4,2,11) 46.5393 calculate D2E/DX2 analytically ! ! A24 A(4,2,12) 44.49 calculate D2E/DX2 analytically ! ! A25 A(4,2,13) 83.3596 calculate D2E/DX2 analytically ! ! A26 A(4,2,14) 118.2474 calculate D2E/DX2 analytically ! ! A27 A(11,2,12) 40.6755 calculate D2E/DX2 analytically ! ! A28 A(11,2,13) 116.9475 calculate D2E/DX2 analytically ! ! A29 A(11,2,14) 74.644 calculate D2E/DX2 analytically ! ! A30 A(12,2,13) 77.8409 calculate D2E/DX2 analytically ! ! A31 A(12,2,14) 80.5627 calculate D2E/DX2 analytically ! ! A32 A(13,2,14) 115.1638 calculate D2E/DX2 analytically ! ! A33 A(4,3,11) 120.6613 calculate D2E/DX2 analytically ! ! A34 A(4,3,12) 120.0232 calculate D2E/DX2 analytically ! ! A35 A(4,3,13) 94.0558 calculate D2E/DX2 analytically ! ! A36 A(4,3,14) 127.3507 calculate D2E/DX2 analytically ! ! A37 A(11,3,12) 114.4864 calculate D2E/DX2 analytically ! ! A38 A(11,3,13) 109.2312 calculate D2E/DX2 analytically ! ! A39 A(11,3,14) 69.5135 calculate D2E/DX2 analytically ! ! A40 A(12,3,13) 88.6205 calculate D2E/DX2 analytically ! ! A41 A(12,3,14) 91.9441 calculate D2E/DX2 analytically ! ! A42 A(13,3,14) 42.3516 calculate D2E/DX2 analytically ! ! A43 A(2,4,5) 121.3465 calculate D2E/DX2 analytically ! ! A44 A(2,4,6) 89.7903 calculate D2E/DX2 analytically ! ! A45 A(3,4,5) 118.6679 calculate D2E/DX2 analytically ! ! A46 A(3,4,6) 122.0341 calculate D2E/DX2 analytically ! ! A47 A(5,4,6) 117.9096 calculate D2E/DX2 analytically ! ! A48 A(1,6,4) 89.7901 calculate D2E/DX2 analytically ! ! A49 A(1,6,8) 121.3467 calculate D2E/DX2 analytically ! ! A50 A(4,6,7) 122.0341 calculate D2E/DX2 analytically ! ! A51 A(4,6,8) 117.9096 calculate D2E/DX2 analytically ! ! A52 A(7,6,8) 118.6679 calculate D2E/DX2 analytically ! ! A53 A(6,7,9) 120.0232 calculate D2E/DX2 analytically ! ! A54 A(6,7,10) 120.6613 calculate D2E/DX2 analytically ! ! A55 A(6,7,15) 94.0558 calculate D2E/DX2 analytically ! ! A56 A(6,7,16) 127.3506 calculate D2E/DX2 analytically ! ! A57 A(9,7,10) 114.4864 calculate D2E/DX2 analytically ! ! A58 A(9,7,15) 88.6207 calculate D2E/DX2 analytically ! ! A59 A(9,7,16) 91.9443 calculate D2E/DX2 analytically ! ! A60 A(10,7,15) 109.2309 calculate D2E/DX2 analytically ! ! A61 A(10,7,16) 69.5133 calculate D2E/DX2 analytically ! ! A62 A(15,7,16) 42.3515 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -20.742 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,11) -45.918 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,12) -18.3309 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,13) 82.445 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,14) -123.2664 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,3) -0.0001 calculate D2E/DX2 analytically ! ! D8 D(7,1,2,4) 20.742 calculate D2E/DX2 analytically ! ! D9 D(7,1,2,11) -25.1761 calculate D2E/DX2 analytically ! ! D10 D(7,1,2,12) 2.4111 calculate D2E/DX2 analytically ! ! D11 D(7,1,2,13) 103.1869 calculate D2E/DX2 analytically ! ! D12 D(7,1,2,14) -102.5244 calculate D2E/DX2 analytically ! ! D13 D(9,1,2,3) -2.4112 calculate D2E/DX2 analytically ! ! D14 D(9,1,2,4) 18.3308 calculate D2E/DX2 analytically ! ! D15 D(9,1,2,11) -27.5872 calculate D2E/DX2 analytically ! ! D16 D(9,1,2,12) -0.0001 calculate D2E/DX2 analytically ! ! D17 D(9,1,2,13) 100.7758 calculate D2E/DX2 analytically ! ! D18 D(9,1,2,14) -104.9356 calculate D2E/DX2 analytically ! ! D19 D(10,1,2,3) 25.176 calculate D2E/DX2 analytically ! ! D20 D(10,1,2,4) 45.918 calculate D2E/DX2 analytically ! ! D21 D(10,1,2,11) -0.0001 calculate D2E/DX2 analytically ! ! D22 D(10,1,2,12) 27.5871 calculate D2E/DX2 analytically ! ! D23 D(10,1,2,13) 128.3629 calculate D2E/DX2 analytically ! ! D24 D(10,1,2,14) -77.3484 calculate D2E/DX2 analytically ! ! D25 D(15,1,2,3) -103.1869 calculate D2E/DX2 analytically ! ! D26 D(15,1,2,4) -82.4449 calculate D2E/DX2 analytically ! ! D27 D(15,1,2,11) -128.3629 calculate D2E/DX2 analytically ! ! D28 D(15,1,2,12) -100.7758 calculate D2E/DX2 analytically ! ! D29 D(15,1,2,13) 0.0 calculate D2E/DX2 analytically ! ! D30 D(15,1,2,14) 154.2887 calculate D2E/DX2 analytically ! ! D31 D(16,1,2,3) 102.5243 calculate D2E/DX2 analytically ! ! D32 D(16,1,2,4) 123.2663 calculate D2E/DX2 analytically ! ! D33 D(16,1,2,11) 77.3483 calculate D2E/DX2 analytically ! ! D34 D(16,1,2,12) 104.9354 calculate D2E/DX2 analytically ! ! D35 D(16,1,2,13) -154.2888 calculate D2E/DX2 analytically ! ! D36 D(16,1,2,14) -0.0001 calculate D2E/DX2 analytically ! ! D37 D(2,1,6,4) 0.0 calculate D2E/DX2 analytically ! ! D38 D(2,1,6,8) -123.0828 calculate D2E/DX2 analytically ! ! D39 D(9,1,6,4) -160.3592 calculate D2E/DX2 analytically ! ! D40 D(9,1,6,8) 76.5581 calculate D2E/DX2 analytically ! ! D41 D(10,1,6,4) -102.1158 calculate D2E/DX2 analytically ! ! D42 D(10,1,6,8) 134.8014 calculate D2E/DX2 analytically ! ! D43 D(15,1,6,4) 120.2482 calculate D2E/DX2 analytically ! ! D44 D(15,1,6,8) -2.8345 calculate D2E/DX2 analytically ! ! D45 D(16,1,6,4) -124.7021 calculate D2E/DX2 analytically ! ! D46 D(16,1,6,8) 112.2151 calculate D2E/DX2 analytically ! ! D47 D(1,2,4,5) 123.0828 calculate D2E/DX2 analytically ! ! D48 D(1,2,4,6) 0.0 calculate D2E/DX2 analytically ! ! D49 D(11,2,4,5) -134.8015 calculate D2E/DX2 analytically ! ! D50 D(11,2,4,6) 102.1157 calculate D2E/DX2 analytically ! ! D51 D(12,2,4,5) -76.5581 calculate D2E/DX2 analytically ! ! D52 D(12,2,4,6) 160.3591 calculate D2E/DX2 analytically ! ! D53 D(13,2,4,5) 2.8345 calculate D2E/DX2 analytically ! ! D54 D(13,2,4,6) -120.2482 calculate D2E/DX2 analytically ! ! D55 D(14,2,4,5) -112.2151 calculate D2E/DX2 analytically ! ! D56 D(14,2,4,6) 124.7022 calculate D2E/DX2 analytically ! ! D57 D(11,3,4,5) -160.592 calculate D2E/DX2 analytically ! ! D58 D(11,3,4,6) 33.1448 calculate D2E/DX2 analytically ! ! D59 D(12,3,4,5) -6.5509 calculate D2E/DX2 analytically ! ! D60 D(12,3,4,6) -172.8141 calculate D2E/DX2 analytically ! ! D61 D(13,3,4,5) 84.1997 calculate D2E/DX2 analytically ! ! D62 D(13,3,4,6) -82.0635 calculate D2E/DX2 analytically ! ! D63 D(14,3,4,5) 112.8115 calculate D2E/DX2 analytically ! ! D64 D(14,3,4,6) -53.4517 calculate D2E/DX2 analytically ! ! D65 D(2,4,6,1) 0.0 calculate D2E/DX2 analytically ! ! D66 D(2,4,6,7) -40.4359 calculate D2E/DX2 analytically ! ! D67 D(2,4,6,8) 125.9267 calculate D2E/DX2 analytically ! ! D68 D(3,4,6,1) 40.436 calculate D2E/DX2 analytically ! ! D69 D(3,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D70 D(3,4,6,8) 166.3627 calculate D2E/DX2 analytically ! ! D71 D(5,4,6,1) -125.9267 calculate D2E/DX2 analytically ! ! D72 D(5,4,6,7) -166.3626 calculate D2E/DX2 analytically ! ! D73 D(5,4,6,8) 0.0001 calculate D2E/DX2 analytically ! ! D74 D(4,6,7,9) 172.8141 calculate D2E/DX2 analytically ! ! D75 D(4,6,7,10) -33.1446 calculate D2E/DX2 analytically ! ! D76 D(4,6,7,15) 82.0633 calculate D2E/DX2 analytically ! ! D77 D(4,6,7,16) 53.4515 calculate D2E/DX2 analytically ! ! D78 D(8,6,7,9) 6.5509 calculate D2E/DX2 analytically ! ! D79 D(8,6,7,10) 160.5921 calculate D2E/DX2 analytically ! ! D80 D(8,6,7,15) -84.2 calculate D2E/DX2 analytically ! ! D81 D(8,6,7,16) -112.8118 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 -1.563591 -0.693105 -0.265910 2 6 0 -1.563702 0.692858 -0.265896 3 6 0 0.440804 1.437232 0.503603 4 6 0 1.336672 0.703715 -0.252822 5 1 0 1.904834 1.213548 -1.029599 6 6 0 1.336788 -0.703492 -0.252836 7 6 0 0.441041 -1.437172 0.503575 8 1 0 1.905036 -1.213216 -1.029621 9 1 0 0.391309 -2.517554 0.391505 10 1 0 0.095454 -1.068557 1.462655 11 1 0 0.095280 1.068543 1.462678 12 1 0 0.390894 2.517609 0.391553 13 1 0 -1.436168 1.235827 -1.195622 14 1 0 -2.083398 1.235709 0.518484 15 1 0 -1.435969 -1.236037 -1.195646 16 1 0 -2.083197 -1.236056 0.518461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385963 0.000000 3 C 3.024580 2.272502 0.000000 4 C 3.219130 2.900424 1.383043 0.000000 5 H 4.030945 3.589583 2.131696 1.089091 0.000000 6 C 2.900427 3.219131 2.440837 1.407206 2.145012 7 C 2.272507 3.024583 2.874404 2.440837 3.394058 8 H 3.589588 4.030947 3.394058 2.145012 2.426764 9 H 2.753623 3.815887 3.956685 3.418398 4.269826 10 H 2.425145 2.973764 2.705186 2.761238 3.833170 11 H 2.973764 2.425145 1.084040 2.148742 3.083335 12 H 3.815882 2.753616 1.087318 2.144745 2.451992 13 H 2.145084 1.084191 2.539873 2.976686 3.345199 14 H 2.146112 1.086289 2.532277 3.546097 4.278206 15 H 1.084191 2.145084 3.681859 3.512704 4.145962 16 H 1.086289 2.146112 3.676584 4.006631 4.929649 6 7 8 9 10 6 C 0.000000 7 C 1.383043 0.000000 8 H 1.089091 2.131696 0.000000 9 H 2.144745 1.087318 2.451992 0.000000 10 H 2.148742 1.084040 3.083335 1.826058 0.000000 11 H 2.761238 2.705186 3.833170 3.754349 2.137100 12 H 3.418398 3.956685 4.269827 5.035163 3.754348 13 H 3.512704 3.681862 4.145964 4.466153 3.836990 14 H 4.006632 3.676588 4.929651 4.497475 3.308851 15 H 2.976689 2.539876 3.345205 2.738664 3.072437 16 H 3.546100 2.532281 4.278210 2.789541 2.380353 11 12 13 14 15 11 H 0.000000 12 H 1.826058 0.000000 13 H 3.072438 2.738658 0.000000 14 H 2.380353 2.789533 1.832230 0.000000 15 H 3.836990 4.466149 2.471864 3.076838 0.000000 16 H 3.308850 4.497469 3.076838 2.471765 1.832230 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 1.576896 0.692988 -0.227304 2 6 0 1.576901 -0.692975 -0.227304 3 6 0 -0.447053 -1.437203 0.489634 4 6 0 -1.322828 -0.703610 -0.289895 5 1 0 -1.870573 -1.213392 -1.081234 6 6 0 -1.322836 0.703596 -0.289895 7 6 0 -0.447070 1.437201 0.489633 8 1 0 -1.870588 1.213372 -1.081233 9 1 0 -0.394349 2.517581 0.378911 10 1 0 -0.126648 1.068551 1.457398 11 1 0 -0.126638 -1.068549 1.457400 12 1 0 -0.394319 -2.517583 0.378912 13 1 0 1.473622 -1.235926 -1.160047 14 1 0 2.075917 -1.235873 0.570360 15 1 0 1.473612 1.235938 -1.160047 16 1 0 2.075906 1.235892 0.570360 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403589 3.4573571 2.2551247 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9728007225 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: H:\homework\lab\3rd year\Computational\Mod 3\datransitionstate631gd.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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=19757727. SCF Done: E(RB3LYP) = -234.543896546 A.U. after 1 cycles Convg = 0.1331D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.06D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.86D-02 6.85D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.89D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.38D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.74D-14 2.06D-08. Inverted reduced A of dimension 265 with in-core refinement. Isotropic polarizability for W= 0.000000 69.12 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18530 -10.18528 -10.18098 -10.18039 -10.17571 Alpha occ. eigenvalues -- -10.17521 -0.80026 -0.73934 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57581 -0.51484 -0.48497 -0.45842 -0.42157 Alpha occ. eigenvalues -- -0.40126 -0.39988 -0.36126 -0.35002 -0.33748 Alpha occ. eigenvalues -- -0.33507 -0.22107 -0.21897 Alpha virt. eigenvalues -- -0.00863 0.01958 0.09612 0.10980 0.12508 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15216 0.17257 0.20355 Alpha virt. eigenvalues -- 0.20553 0.23971 0.24999 0.29348 0.32427 Alpha virt. eigenvalues -- 0.36490 0.43180 0.46597 0.50500 0.52396 Alpha virt. eigenvalues -- 0.55563 0.57717 0.58425 0.61580 0.62707 Alpha virt. eigenvalues -- 0.64311 0.65789 0.67234 0.67546 0.73022 Alpha virt. eigenvalues -- 0.74527 0.82096 0.85458 0.86436 0.86462 Alpha virt. eigenvalues -- 0.86720 0.88480 0.89383 0.93856 0.95401 Alpha virt. eigenvalues -- 0.96127 0.98965 1.00750 1.05957 1.07023 Alpha virt. eigenvalues -- 1.11163 1.16090 1.23212 1.28854 1.38663 Alpha virt. eigenvalues -- 1.39800 1.49549 1.52965 1.60924 1.61219 Alpha virt. eigenvalues -- 1.73967 1.76518 1.82981 1.92149 1.93228 Alpha virt. eigenvalues -- 1.96089 1.97566 1.99289 2.03553 2.05342 Alpha virt. eigenvalues -- 2.09034 2.13044 2.19533 2.19766 2.25202 Alpha virt. eigenvalues -- 2.27786 2.27837 2.43194 2.52854 2.57665 Alpha virt. eigenvalues -- 2.60458 2.60925 2.67136 2.70070 2.87018 Alpha virt. eigenvalues -- 3.05003 4.12013 4.22893 4.27924 4.28734 Alpha virt. eigenvalues -- 4.43247 4.53692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.022927 0.570370 -0.014176 -0.022200 -0.000100 -0.013595 2 C 0.570370 5.022927 0.090531 -0.013595 0.000600 -0.022200 3 C -0.014176 0.090531 5.097591 0.564589 -0.059613 -0.043047 4 C -0.022200 -0.013595 0.564589 4.789081 0.369501 0.546341 5 H -0.000100 0.000600 -0.059613 0.369501 0.617450 -0.045300 6 C -0.013595 -0.022200 -0.043047 0.546341 -0.045300 4.789080 7 C 0.090531 -0.014176 -0.030611 -0.043047 0.006654 0.564589 8 H 0.000600 -0.000100 0.006654 -0.045300 -0.008005 0.369501 9 H -0.004589 0.000937 0.000390 0.005469 -0.000159 -0.026903 10 H -0.013413 -0.006328 0.005834 -0.013391 -0.000012 -0.029610 11 H -0.006328 -0.013413 0.370661 -0.029610 0.005451 -0.013391 12 H 0.000937 -0.004589 0.362271 -0.026903 -0.007313 0.005469 13 H -0.034306 0.382180 -0.007001 -0.002515 0.000399 0.000449 14 H -0.038180 0.376824 -0.008609 0.000309 -0.000044 0.000522 15 H 0.382180 -0.034306 0.000600 0.000449 -0.000006 -0.002515 16 H 0.376824 -0.038180 0.000866 0.000522 0.000006 0.000309 7 8 9 10 11 12 1 C 0.090531 0.000600 -0.004589 -0.013413 -0.006328 0.000937 2 C -0.014176 -0.000100 0.000937 -0.006328 -0.013413 -0.004589 3 C -0.030611 0.006654 0.000390 0.005834 0.370661 0.362271 4 C -0.043047 -0.045300 0.005469 -0.013391 -0.029610 -0.026903 5 H 0.006654 -0.008005 -0.000159 -0.000012 0.005451 -0.007313 6 C 0.564589 0.369501 -0.026903 -0.029610 -0.013391 0.005469 7 C 5.097590 -0.059613 0.362271 0.370661 0.005834 0.000390 8 H -0.059613 0.617450 -0.007313 0.005451 -0.000012 -0.000159 9 H 0.362271 -0.007313 0.573360 -0.043173 -0.000092 -0.000007 10 H 0.370661 0.005451 -0.043173 0.564533 0.005132 -0.000092 11 H 0.005834 -0.000012 -0.000092 0.005132 0.564533 -0.043173 12 H 0.000390 -0.000159 -0.000007 -0.000092 -0.043173 0.573360 13 H 0.000600 -0.000006 -0.000023 -0.000001 0.000916 -0.000779 14 H 0.000866 0.000006 -0.000025 0.000432 -0.002761 0.000386 15 H -0.007001 0.000399 -0.000779 0.000916 -0.000001 -0.000023 16 H -0.008609 -0.000044 0.000386 -0.002761 0.000432 -0.000025 13 14 15 16 1 C -0.034306 -0.038180 0.382180 0.376824 2 C 0.382180 0.376824 -0.034306 -0.038180 3 C -0.007001 -0.008609 0.000600 0.000866 4 C -0.002515 0.000309 0.000449 0.000522 5 H 0.000399 -0.000044 -0.000006 0.000006 6 C 0.000449 0.000522 -0.002515 0.000309 7 C 0.000600 0.000866 -0.007001 -0.008609 8 H -0.000006 0.000006 0.000399 -0.000044 9 H -0.000023 -0.000025 -0.000779 0.000386 10 H -0.000001 0.000432 0.000916 -0.002761 11 H 0.000916 -0.002761 -0.000001 0.000432 12 H -0.000779 0.000386 -0.000023 -0.000025 13 H 0.553319 -0.042363 -0.007938 0.004828 14 H -0.042363 0.570620 0.004828 -0.008119 15 H -0.007938 0.004828 0.553319 -0.042363 16 H 0.004828 -0.008119 -0.042363 0.570620 Mulliken atomic charges: 1 1 C -0.297483 2 C -0.297483 3 C -0.336929 4 C -0.079699 5 H 0.120490 6 C -0.079699 7 C -0.336929 8 H 0.120490 9 H 0.140251 10 H 0.155822 11 H 0.155822 12 H 0.140251 13 H 0.152241 14 H 0.145307 15 H 0.152241 16 H 0.145307 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000065 2 C 0.000065 3 C -0.040856 4 C 0.040791 6 C 0.040791 7 C -0.040856 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.008349 2 C -0.008349 3 C 0.067019 4 C -0.060601 5 H 0.005076 6 C -0.060599 7 C 0.067018 8 H 0.005076 9 H 0.002061 10 H -0.004458 11 H -0.004458 12 H 0.002061 13 H -0.005104 14 H 0.004355 15 H -0.005104 16 H 0.004355 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009098 2 C -0.009098 3 C 0.064622 4 C -0.055524 5 H 0.000000 6 C -0.055522 7 C 0.064621 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 615.2344 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3939 Y= 0.0000 Z= 0.0065 Tot= 0.3939 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6376 YY= -35.6283 ZZ= -36.6987 XY= 0.0000 XZ= 2.5897 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9827 YY= 2.0266 ZZ= 0.9561 XY= 0.0000 XZ= 2.5897 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6383 YYY= 0.0000 ZZZ= 0.1719 XYY= 1.1149 XXY= 0.0000 XXZ= -1.8781 XZZ= 1.1852 YZZ= 0.0000 YYZ= -1.1635 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2616 YYYY= -313.6006 ZZZZ= -102.5958 XXXY= -0.0002 XXXZ= 16.8192 YYYX= -0.0002 YYYZ= 0.0001 ZZZX= 2.7285 ZZZY= 0.0000 XXYY= -122.3002 XXZZ= -82.8303 YYZZ= -71.9629 XXYZ= 0.0000 YYXZ= 4.1429 ZZXY= 0.0000 N-N= 2.239728007225D+02 E-N=-9.900698884174D+02 KE= 2.321593372408D+02 Exact polarizability: 76.079 0.000 80.750 6.789 0.000 50.531 Approx polarizability: 130.586 0.000 137.848 12.381 0.000 74.228 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 --- -524.8140 -5.9899 -0.0009 -0.0007 -0.0003 10.7225 Low frequencies --- 19.9054 135.8911 203.7590 ****** 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 -- -524.8137 135.8368 203.7460 Red. masses -- 8.2389 2.1668 3.9488 Frc consts -- 1.3370 0.0236 0.0966 IR Inten -- 5.7989 0.7233 0.9938 Atom AN X Y Z X Y Z X Y Z 1 6 0.38 -0.10 -0.12 0.09 -0.05 0.16 -0.06 0.16 0.12 2 6 0.38 0.10 -0.12 -0.09 -0.05 -0.16 0.06 0.16 -0.12 3 6 -0.36 -0.12 0.11 0.09 0.06 0.05 -0.22 -0.12 0.11 4 6 -0.01 -0.07 0.02 0.02 -0.02 0.04 -0.10 -0.05 0.06 5 1 0.09 0.01 -0.09 0.03 -0.09 0.08 -0.20 -0.04 0.13 6 6 -0.01 0.07 0.02 -0.02 -0.02 -0.04 0.10 -0.05 -0.06 7 6 -0.36 0.12 0.11 -0.09 0.06 -0.05 0.22 -0.12 -0.11 8 1 0.09 -0.01 -0.09 -0.03 -0.09 -0.08 0.20 -0.04 -0.13 9 1 -0.24 0.10 0.06 -0.10 0.06 -0.13 0.31 -0.13 -0.15 10 1 0.18 -0.03 -0.14 -0.10 0.13 -0.02 0.00 -0.07 -0.01 11 1 0.18 0.03 -0.14 0.10 0.13 0.02 0.00 -0.07 0.01 12 1 -0.24 -0.10 0.06 0.10 0.06 0.13 -0.31 -0.13 0.15 13 1 -0.13 -0.04 0.02 -0.21 0.20 -0.29 -0.08 0.29 -0.18 14 1 -0.09 -0.05 0.06 -0.06 -0.29 -0.35 0.04 0.02 -0.21 15 1 -0.13 0.04 0.02 0.21 0.20 0.29 0.08 0.29 0.18 16 1 -0.09 0.05 0.06 0.06 -0.29 0.35 -0.04 0.02 0.21 4 5 6 A A A Frequencies -- 284.4765 377.1067 404.6547 Red. masses -- 2.7215 2.5729 2.8926 Frc consts -- 0.1298 0.2156 0.2791 IR Inten -- 0.3298 0.1088 2.3327 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.07 0.08 0.00 -0.01 0.25 0.10 -0.07 2 6 0.10 0.00 0.07 0.08 0.00 -0.01 -0.25 0.10 0.07 3 6 0.05 -0.04 -0.16 0.02 0.22 0.03 -0.04 -0.04 0.02 4 6 -0.16 0.00 0.09 -0.10 0.00 -0.05 0.02 -0.06 -0.05 5 1 -0.37 0.03 0.22 -0.15 -0.12 0.06 0.14 -0.02 -0.16 6 6 -0.16 0.00 0.09 -0.10 0.00 -0.05 -0.02 -0.06 0.05 7 6 0.05 0.04 -0.16 0.02 -0.22 0.03 0.04 -0.04 -0.02 8 1 -0.37 -0.03 0.22 -0.15 0.12 0.06 -0.14 -0.02 0.16 9 1 0.03 0.03 -0.28 0.06 -0.20 0.33 -0.12 -0.02 0.07 10 1 0.14 0.14 -0.15 0.00 -0.47 -0.06 0.29 -0.09 -0.13 11 1 0.14 -0.14 -0.15 0.00 0.47 -0.06 -0.29 -0.09 0.13 12 1 0.03 -0.03 -0.28 0.06 0.20 0.33 0.12 -0.02 -0.07 13 1 0.27 0.01 0.05 0.11 -0.01 -0.01 -0.35 0.08 0.09 14 1 -0.01 0.00 0.14 0.04 -0.01 0.01 -0.31 0.04 0.07 15 1 0.27 -0.01 0.05 0.11 0.01 -0.01 0.35 0.08 -0.09 16 1 -0.01 0.00 0.14 0.04 0.01 0.01 0.31 0.04 -0.07 7 8 9 A A A Frequencies -- 490.4420 591.2566 623.9653 Red. masses -- 2.5088 2.0018 1.0935 Frc consts -- 0.3555 0.4123 0.2508 IR Inten -- 0.6215 0.0135 1.6121 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.03 -0.05 0.00 0.00 0.00 -0.03 0.00 -0.05 2 6 -0.09 0.03 0.05 0.00 0.00 0.00 -0.03 0.00 -0.05 3 6 0.08 -0.02 -0.09 0.03 -0.07 0.06 0.00 0.00 0.02 4 6 -0.14 0.00 0.14 0.10 0.11 0.11 0.02 0.00 0.01 5 1 -0.40 -0.04 0.34 0.21 0.02 0.10 0.04 0.01 0.00 6 6 0.14 0.00 -0.14 -0.10 0.11 -0.11 0.02 0.00 0.01 7 6 -0.08 -0.02 0.09 -0.03 -0.07 -0.06 0.00 0.00 0.02 8 1 0.40 -0.04 -0.34 -0.21 0.02 -0.10 0.04 -0.01 0.00 9 1 0.06 -0.03 0.09 0.12 -0.04 0.33 -0.02 0.01 0.06 10 1 -0.31 -0.09 0.14 -0.08 -0.48 -0.21 0.02 -0.02 0.00 11 1 0.31 -0.09 -0.14 0.08 -0.48 0.21 0.02 0.02 0.00 12 1 -0.06 -0.03 -0.09 -0.12 -0.04 -0.33 -0.02 -0.01 0.06 13 1 -0.03 0.00 0.06 -0.03 0.00 0.00 0.47 -0.06 -0.07 14 1 -0.08 0.06 0.07 0.02 -0.01 -0.02 -0.44 0.06 0.24 15 1 0.03 0.00 -0.06 0.03 0.00 0.00 0.47 0.06 -0.07 16 1 0.08 0.06 -0.07 -0.02 -0.01 0.02 -0.44 -0.06 0.24 10 11 12 A A A Frequencies -- 696.7879 782.4535 815.1603 Red. masses -- 1.2073 1.5040 1.1178 Frc consts -- 0.3454 0.5425 0.4376 IR Inten -- 24.2171 0.5099 0.1672 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.04 0.01 -0.01 -0.02 -0.04 0.02 2 6 0.02 0.00 -0.02 -0.04 0.01 0.01 -0.02 0.04 0.02 3 6 0.00 0.04 0.01 0.01 -0.04 -0.02 0.00 0.01 -0.02 4 6 -0.07 0.00 0.04 0.12 0.03 -0.06 0.02 -0.03 0.01 5 1 0.37 0.05 -0.29 -0.12 -0.02 0.14 0.03 -0.02 0.01 6 6 -0.07 0.00 0.04 -0.12 0.03 0.06 0.02 0.03 0.01 7 6 0.00 -0.04 0.01 -0.01 -0.04 0.02 0.00 -0.01 -0.02 8 1 0.37 -0.05 -0.29 0.12 -0.02 -0.14 0.03 0.02 0.01 9 1 0.32 -0.09 -0.28 0.42 -0.10 -0.31 0.27 -0.04 -0.06 10 1 -0.19 0.11 0.14 -0.30 0.13 0.19 0.31 -0.15 -0.19 11 1 -0.19 -0.11 0.14 0.30 0.13 -0.19 0.31 0.15 -0.19 12 1 0.32 0.09 -0.28 -0.42 -0.10 0.31 0.27 0.04 -0.06 13 1 0.02 0.00 -0.01 -0.02 -0.01 0.03 -0.33 0.05 0.06 14 1 -0.02 -0.01 0.00 -0.10 0.01 0.05 -0.34 -0.14 0.09 15 1 0.02 0.00 -0.01 0.02 -0.01 -0.03 -0.33 -0.05 0.06 16 1 -0.02 0.01 0.00 0.10 0.01 -0.05 -0.34 0.14 0.09 13 14 15 A A A Frequencies -- 855.2873 910.2951 951.6299 Red. masses -- 1.0297 1.1534 1.3760 Frc consts -- 0.4438 0.5631 0.7342 IR Inten -- 0.2469 13.8252 17.0498 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 -0.07 0.01 0.02 -0.02 0.01 0.01 2 6 -0.01 0.01 -0.03 0.07 0.01 -0.02 -0.02 -0.01 0.01 3 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.03 -0.09 -0.03 4 6 0.00 -0.01 0.00 0.02 0.00 -0.01 -0.06 -0.06 0.03 5 1 0.00 -0.01 0.00 -0.03 -0.03 0.05 0.23 0.10 -0.27 6 6 0.00 0.01 0.00 -0.02 0.00 0.01 -0.06 0.06 0.03 7 6 0.00 0.00 0.00 0.03 0.00 -0.01 0.03 0.09 -0.03 8 1 0.00 0.01 0.00 0.03 -0.03 -0.05 0.23 -0.10 -0.27 9 1 0.08 -0.01 -0.03 -0.27 0.04 0.16 0.08 0.13 0.42 10 1 0.07 -0.03 -0.04 -0.26 0.05 0.12 0.04 -0.28 -0.18 11 1 0.07 0.03 -0.04 0.26 0.05 -0.12 0.04 0.28 -0.18 12 1 0.08 0.01 -0.03 0.27 0.04 -0.16 0.08 -0.13 0.42 13 1 -0.08 -0.43 0.25 -0.36 -0.12 0.11 0.09 0.04 -0.03 14 1 0.12 0.43 0.18 -0.34 -0.11 0.14 0.14 0.04 -0.05 15 1 -0.08 0.43 0.25 0.36 -0.12 -0.11 0.09 -0.04 -0.03 16 1 0.12 -0.43 0.18 0.34 -0.11 -0.14 0.14 -0.04 -0.05 16 17 18 A A A Frequencies -- 971.5199 984.5584 992.4824 Red. masses -- 1.2872 1.3171 1.1332 Frc consts -- 0.7158 0.7522 0.6576 IR Inten -- 0.1579 2.8286 2.0012 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.05 0.02 0.04 0.05 0.00 0.04 2 6 0.00 0.00 -0.01 0.05 0.02 -0.04 -0.05 0.00 -0.04 3 6 -0.01 -0.07 0.05 0.06 0.00 -0.04 -0.04 -0.01 0.02 4 6 0.00 -0.05 -0.06 -0.04 -0.01 0.05 0.00 0.00 0.01 5 1 -0.30 -0.07 0.16 0.25 0.04 -0.18 0.12 -0.01 -0.06 6 6 0.00 0.05 -0.06 0.04 -0.01 -0.05 0.00 0.00 -0.01 7 6 -0.01 0.07 0.05 -0.06 0.00 0.04 0.04 -0.01 -0.02 8 1 -0.30 0.07 0.16 -0.25 0.04 0.18 -0.12 -0.01 0.06 9 1 0.55 0.03 -0.01 0.32 -0.04 -0.19 -0.14 0.01 0.05 10 1 -0.20 -0.07 0.07 0.22 -0.02 -0.07 -0.19 0.05 0.08 11 1 -0.20 0.07 0.07 -0.22 -0.02 0.07 0.19 0.05 -0.08 12 1 0.55 -0.03 -0.01 -0.32 -0.04 0.19 0.14 0.01 -0.05 13 1 0.10 0.04 -0.05 -0.06 -0.07 0.03 0.53 0.00 -0.11 14 1 0.05 0.01 -0.03 -0.39 -0.07 0.17 -0.29 0.06 0.16 15 1 0.10 -0.04 -0.05 0.06 -0.07 -0.03 -0.53 0.00 0.11 16 1 0.05 -0.01 -0.03 0.39 -0.07 -0.17 0.29 0.06 -0.16 19 20 21 A A A Frequencies -- 1010.9463 1016.8168 1110.3101 Red. masses -- 1.1861 1.1253 1.6494 Frc consts -- 0.7142 0.6855 1.1980 IR Inten -- 27.8787 5.3547 1.4921 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.02 -0.02 0.00 0.03 -0.01 -0.01 0.00 2 6 0.05 0.00 -0.02 0.02 0.00 -0.03 -0.01 0.01 0.00 3 6 0.06 -0.02 -0.03 0.02 0.02 0.00 -0.07 0.03 -0.05 4 6 -0.01 -0.01 0.01 0.04 -0.01 -0.04 0.08 0.10 0.07 5 1 -0.08 0.07 0.01 -0.39 -0.08 0.31 -0.16 0.55 -0.04 6 6 -0.01 0.01 0.01 -0.04 -0.01 0.04 0.08 -0.10 0.07 7 6 0.06 0.02 -0.03 -0.02 0.02 0.00 -0.07 -0.03 -0.05 8 1 -0.08 -0.07 0.01 0.39 -0.08 -0.31 -0.16 -0.55 -0.04 9 1 -0.09 0.06 0.19 -0.01 0.03 0.08 0.15 -0.05 -0.01 10 1 -0.45 -0.02 0.13 0.34 -0.11 -0.18 -0.18 -0.25 -0.10 11 1 -0.45 0.02 0.13 -0.34 -0.11 0.18 -0.18 0.25 -0.10 12 1 -0.09 -0.06 0.19 0.01 0.03 -0.08 0.15 0.05 -0.01 13 1 -0.30 -0.13 0.09 0.13 -0.02 -0.03 0.05 0.04 -0.02 14 1 -0.28 -0.09 0.11 -0.22 -0.02 0.10 0.08 0.04 -0.03 15 1 -0.30 0.13 0.09 -0.13 -0.02 0.03 0.05 -0.04 -0.02 16 1 -0.28 0.09 0.11 0.22 -0.02 -0.10 0.08 -0.04 -0.03 22 23 24 A A A Frequencies -- 1114.6255 1255.4760 1260.5250 Red. masses -- 1.5295 1.4108 1.7931 Frc consts -- 1.1196 1.3102 1.6787 IR Inten -- 0.4967 0.0410 0.1189 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.00 0.13 0.02 0.16 0.00 2 6 0.00 0.00 0.00 -0.04 0.00 -0.13 0.02 -0.16 0.00 3 6 -0.03 0.12 0.00 0.02 0.00 0.02 0.00 -0.02 0.05 4 6 -0.02 -0.08 -0.05 -0.01 0.00 -0.02 -0.04 0.04 -0.04 5 1 0.12 -0.32 0.02 -0.06 0.09 -0.05 -0.09 0.26 -0.15 6 6 0.02 -0.08 0.05 0.01 0.00 0.02 -0.04 -0.04 -0.04 7 6 0.03 0.12 0.00 -0.02 0.00 -0.02 0.00 0.02 0.05 8 1 -0.12 -0.32 -0.02 0.06 0.09 0.05 -0.09 -0.26 -0.15 9 1 0.38 0.13 0.31 0.01 0.00 -0.01 0.07 0.02 0.02 10 1 -0.22 -0.21 -0.03 -0.04 -0.07 -0.04 0.27 0.08 -0.01 11 1 0.22 -0.21 0.03 0.04 -0.07 0.04 0.27 -0.08 -0.01 12 1 -0.38 0.13 -0.31 -0.01 0.00 0.01 0.07 -0.02 0.02 13 1 0.01 0.00 0.00 -0.09 -0.45 0.15 0.00 -0.37 0.10 14 1 0.01 0.01 0.00 0.14 0.45 0.08 -0.07 -0.36 -0.06 15 1 -0.01 0.00 0.00 0.09 -0.45 -0.15 0.00 0.37 0.10 16 1 -0.01 0.01 0.00 -0.14 0.45 -0.08 -0.07 0.36 -0.06 25 26 27 A A A Frequencies -- 1281.3660 1326.9333 1454.9761 Red. masses -- 1.4707 1.5034 1.2177 Frc consts -- 1.4227 1.5596 1.5188 IR Inten -- 0.2763 1.5203 0.8190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.01 -0.09 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.03 0.01 0.09 0.00 0.00 0.00 0.00 3 6 0.06 0.00 0.09 0.06 0.00 0.06 -0.01 0.00 -0.02 4 6 -0.05 -0.02 -0.08 -0.05 0.01 -0.06 -0.05 0.06 -0.06 5 1 -0.23 0.42 -0.24 -0.21 0.41 -0.22 0.11 -0.34 0.09 6 6 0.05 -0.02 0.08 -0.05 -0.01 -0.06 0.05 0.06 0.06 7 6 -0.06 0.00 -0.09 0.06 0.00 0.06 0.01 0.00 0.02 8 1 0.23 0.42 0.24 -0.21 -0.41 -0.22 -0.11 -0.34 -0.09 9 1 0.05 -0.01 -0.04 -0.03 0.02 0.08 -0.20 -0.05 -0.40 10 1 -0.25 -0.27 -0.14 0.19 0.23 0.12 -0.10 -0.36 -0.10 11 1 0.25 -0.27 0.14 0.19 -0.23 0.12 0.10 -0.36 0.10 12 1 -0.05 -0.01 0.04 -0.03 -0.02 0.08 0.20 -0.05 0.40 13 1 0.02 0.09 -0.03 -0.08 0.21 -0.05 -0.01 0.00 0.00 14 1 -0.08 -0.12 0.00 -0.05 0.20 0.09 -0.01 0.00 0.00 15 1 -0.02 0.09 0.03 -0.08 -0.21 -0.05 0.01 0.00 0.00 16 1 0.08 -0.12 0.00 -0.05 -0.20 0.09 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1492.4473 1514.3239 1567.9635 Red. masses -- 1.1082 1.6329 1.4340 Frc consts -- 1.4544 2.2062 2.0771 IR Inten -- 1.1768 6.8616 2.5611 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.00 0.02 0.01 0.00 0.02 0.10 -0.01 2 6 -0.01 0.07 0.00 0.02 -0.01 0.00 0.02 -0.10 -0.01 3 6 0.00 0.00 0.00 -0.03 -0.01 -0.04 0.03 -0.05 0.04 4 6 0.00 0.00 0.00 -0.02 0.16 -0.01 -0.02 0.05 -0.02 5 1 0.00 -0.01 0.00 0.15 -0.22 0.13 0.04 -0.06 0.01 6 6 0.00 0.00 0.00 -0.02 -0.16 -0.01 -0.02 -0.05 -0.02 7 6 0.00 0.00 0.00 -0.03 0.01 -0.04 0.03 0.05 0.04 8 1 0.00 -0.01 0.00 0.15 0.22 0.13 0.04 0.06 0.01 9 1 0.00 0.00 0.00 0.27 0.05 0.41 -0.10 0.02 -0.26 10 1 0.01 0.00 0.00 0.08 0.30 0.05 -0.03 -0.32 -0.09 11 1 -0.01 0.00 0.00 0.08 -0.30 0.05 -0.03 0.32 -0.09 12 1 0.00 0.00 0.00 0.27 -0.05 0.41 -0.10 -0.02 -0.26 13 1 0.19 -0.40 0.24 -0.09 0.11 -0.06 -0.18 0.27 -0.20 14 1 0.02 -0.38 -0.31 -0.03 0.11 0.10 -0.03 0.27 0.27 15 1 -0.19 -0.40 -0.24 -0.09 -0.11 -0.06 -0.18 -0.27 -0.20 16 1 -0.02 -0.38 0.31 -0.03 -0.11 0.10 -0.03 -0.27 0.27 31 32 33 A A A Frequencies -- 1613.4676 1617.2929 3152.8179 Red. masses -- 2.4783 2.3653 1.0815 Frc consts -- 3.8012 3.6452 6.3340 IR Inten -- 1.3587 0.6240 3.9871 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.06 0.09 -0.06 -0.10 0.10 -0.10 0.00 0.01 0.00 4 6 0.06 -0.16 0.04 0.11 -0.10 0.11 -0.03 -0.03 -0.04 5 1 -0.10 0.14 -0.05 -0.09 0.37 -0.04 0.34 0.31 0.49 6 6 0.06 0.16 0.04 -0.11 -0.10 -0.11 0.03 -0.03 0.04 7 6 -0.06 -0.09 -0.06 0.10 0.10 0.10 0.00 0.01 0.00 8 1 -0.10 -0.14 -0.05 0.09 0.37 0.04 -0.34 0.31 -0.49 9 1 0.07 -0.07 0.22 -0.16 0.08 -0.33 -0.01 -0.20 0.02 10 1 0.06 0.36 0.07 -0.06 -0.38 -0.03 -0.02 0.03 -0.06 11 1 0.06 -0.36 0.07 0.06 -0.38 0.03 0.02 0.03 0.06 12 1 0.07 0.07 0.22 0.16 0.08 0.33 0.01 -0.20 -0.02 13 1 -0.11 0.22 -0.21 0.01 0.00 0.00 0.00 0.01 0.02 14 1 0.04 0.21 0.23 0.01 0.00 -0.01 -0.02 0.02 -0.03 15 1 -0.11 -0.22 -0.21 -0.01 0.00 0.00 0.00 0.01 -0.02 16 1 0.04 -0.21 0.23 -0.01 0.00 0.01 0.02 0.02 0.03 34 35 36 A A A Frequencies -- 3162.2113 3163.1057 3170.3614 Red. masses -- 1.0535 1.0645 1.0617 Frc consts -- 6.2065 6.2752 6.2874 IR Inten -- 2.9472 23.1459 26.9748 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.01 0.00 0.01 0.00 0.01 0.01 0.00 2 6 -0.02 0.04 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 3 6 0.01 -0.01 0.01 -0.01 0.03 -0.02 -0.02 0.03 -0.03 4 6 -0.01 0.00 -0.01 -0.02 -0.02 -0.02 0.01 0.00 0.01 5 1 0.05 0.05 0.08 0.19 0.18 0.27 -0.09 -0.08 -0.12 6 6 0.01 0.00 0.01 -0.02 0.02 -0.02 -0.01 0.00 -0.01 7 6 -0.01 -0.01 -0.01 -0.01 -0.03 -0.02 0.02 0.03 0.03 8 1 -0.05 0.05 -0.08 0.19 -0.18 0.27 0.09 -0.08 0.12 9 1 0.01 0.15 -0.02 0.02 0.48 -0.06 -0.02 -0.50 0.06 10 1 0.04 -0.05 0.13 0.10 -0.12 0.29 -0.12 0.15 -0.35 11 1 -0.04 -0.05 -0.13 0.10 0.12 0.29 0.12 0.15 0.35 12 1 -0.01 0.15 0.02 0.02 -0.48 -0.06 0.02 -0.50 -0.06 13 1 -0.05 -0.19 -0.33 0.01 0.03 0.05 -0.02 -0.07 -0.12 14 1 0.24 -0.27 0.41 -0.03 0.04 -0.06 0.08 -0.09 0.14 15 1 0.05 -0.19 0.33 0.01 -0.03 0.05 0.02 -0.07 0.12 16 1 -0.24 -0.27 -0.41 -0.03 -0.04 -0.06 -0.08 -0.09 -0.14 37 38 39 A A A Frequencies -- 3174.4419 3177.4789 3239.0914 Red. masses -- 1.0665 1.0832 1.1144 Frc consts -- 6.3323 6.4432 6.8886 IR Inten -- 10.6113 7.6695 1.0927 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.00 0.00 0.01 0.00 0.02 -0.01 0.06 2 6 0.02 -0.05 0.00 0.00 -0.01 0.00 -0.02 -0.01 -0.06 3 6 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 0.02 0.02 4 6 0.01 0.01 0.01 -0.03 -0.02 -0.04 0.00 0.00 0.00 5 1 -0.10 -0.09 -0.14 0.28 0.26 0.40 -0.01 -0.01 -0.02 6 6 0.01 -0.01 0.01 -0.03 0.02 -0.04 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.02 -0.02 8 1 -0.10 0.09 -0.14 0.28 -0.26 0.40 0.01 -0.01 0.02 9 1 0.00 -0.01 0.00 -0.01 -0.28 0.03 -0.01 -0.16 0.02 10 1 0.01 -0.02 0.04 -0.09 0.11 -0.26 0.06 -0.07 0.17 11 1 0.01 0.02 0.04 -0.09 -0.11 -0.26 -0.06 -0.07 -0.17 12 1 0.00 0.01 0.00 -0.01 0.28 0.03 0.01 -0.16 -0.02 13 1 0.05 0.20 0.36 0.01 0.05 0.10 0.06 0.27 0.46 14 1 -0.24 0.26 -0.40 -0.06 0.07 -0.10 0.17 -0.19 0.27 15 1 0.05 -0.20 0.36 0.01 -0.05 0.10 -0.06 0.27 -0.46 16 1 -0.24 -0.26 -0.40 -0.06 -0.07 -0.10 -0.17 -0.19 -0.27 40 41 42 A A A Frequencies -- 3244.6316 3247.1100 3263.4463 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9122 6.9206 7.0076 IR Inten -- 8.2069 15.9225 22.2362 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.02 -0.01 0.07 2 6 0.00 0.00 -0.01 0.01 0.00 0.02 0.02 0.01 0.07 3 6 0.01 0.05 0.04 0.01 0.05 0.04 0.00 0.01 0.01 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.04 -0.04 -0.06 -0.03 -0.03 -0.05 0.00 0.00 -0.01 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 -0.05 0.04 -0.01 0.05 -0.04 0.00 -0.01 0.01 8 1 -0.04 0.04 -0.06 0.03 -0.03 0.05 0.00 0.00 -0.01 9 1 0.03 0.43 -0.04 -0.02 -0.38 0.03 0.00 0.05 0.00 10 1 -0.17 0.19 -0.48 0.16 -0.18 0.47 -0.02 0.02 -0.06 11 1 -0.17 -0.19 -0.48 -0.16 -0.18 -0.47 -0.02 -0.02 -0.06 12 1 0.03 -0.43 -0.04 0.02 -0.38 -0.03 0.00 -0.05 0.00 13 1 0.01 0.04 0.07 -0.02 -0.10 -0.17 -0.06 -0.28 -0.48 14 1 0.02 -0.02 0.02 -0.07 0.08 -0.12 -0.19 0.22 -0.31 15 1 0.01 -0.04 0.07 0.02 -0.10 0.17 -0.06 0.28 -0.48 16 1 0.02 0.02 0.02 0.07 0.08 0.12 -0.19 -0.22 -0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 -- 415.80460 522.00023 800.28444 X 0.99977 0.00000 0.02153 Y 0.00000 1.00000 0.00000 Z -0.02153 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20830 0.16593 0.10823 Rotational constants (GHZ): 4.34036 3.45736 2.25512 1 imaginary frequencies ignored. Zero-point vibrational energy 369070.8 (Joules/Mol) 88.21005 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.44 293.14 409.30 542.57 582.21 (Kelvin) 705.64 850.69 897.75 1002.52 1125.77 1172.83 1230.57 1309.71 1369.18 1397.80 1416.56 1427.96 1454.52 1462.97 1597.49 1603.70 1806.35 1813.61 1843.60 1909.16 2093.38 2147.30 2178.77 2255.95 2321.42 2326.92 4536.20 4549.71 4551.00 4561.44 4567.31 4571.68 4660.32 4668.30 4671.86 4695.37 Zero-point correction= 0.140572 (Hartree/Particle) Thermal correction to Energy= 0.146989 Thermal correction to Enthalpy= 0.147933 Thermal correction to Gibbs Free Energy= 0.111005 Sum of electronic and zero-point Energies= -234.403325 Sum of electronic and thermal Energies= -234.396907 Sum of electronic and thermal Enthalpies= -234.395963 Sum of electronic and thermal Free Energies= -234.432892 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.237 24.804 77.723 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.460 18.842 11.939 Vibration 1 0.614 1.918 2.862 Vibration 2 0.639 1.835 2.099 Vibration 3 0.683 1.702 1.507 Vibration 4 0.748 1.519 1.051 Vibration 5 0.770 1.460 0.946 Vibration 6 0.846 1.271 0.682 Vibration 7 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.873872D-51 -51.058552 -117.566661 Total V=0 0.397910D+14 13.599784 31.314661 Vib (Bot) 0.200402D-63 -63.698098 -146.670291 Vib (Bot) 1 0.149857D+01 0.175677 0.404510 Vib (Bot) 2 0.977234D+00 -0.010002 -0.023030 Vib (Bot) 3 0.674238D+00 -0.171187 -0.394172 Vib (Bot) 4 0.480422D+00 -0.318377 -0.733090 Vib (Bot) 5 0.438960D+00 -0.357575 -0.823348 Vib (Bot) 6 0.337944D+00 -0.471155 -1.084875 Vib (Bot) 7 0.254815D+00 -0.593775 -1.367219 Vib (V=0) 0.912512D+01 0.960238 2.211031 Vib (V=0) 1 0.207978D+01 0.318018 0.732263 Vib (V=0) 2 0.159772D+01 0.203500 0.468577 Vib (V=0) 3 0.133940D+01 0.126911 0.292224 Vib (V=0) 4 0.119340D+01 0.076787 0.176808 Vib (V=0) 5 0.116535D+01 0.066455 0.153018 Vib (V=0) 6 0.110350D+01 0.042770 0.098482 Vib (V=0) 7 0.106119D+01 0.025792 0.059388 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149193D+06 5.173749 11.912996 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012269 0.000017400 -0.000005315 2 6 -0.000012266 -0.000017482 -0.000005297 3 6 0.000023067 0.000004542 0.000004172 4 6 -0.000004493 0.000002070 0.000008855 5 1 0.000000163 0.000000946 0.000000027 6 6 -0.000004564 -0.000002094 0.000008827 7 6 0.000023066 -0.000004460 0.000004184 8 1 0.000000138 -0.000000940 0.000000008 9 1 -0.000007489 0.000006948 -0.000001060 10 1 -0.000008429 0.000001469 -0.000010078 11 1 -0.000008441 -0.000001472 -0.000010126 12 1 -0.000007431 -0.000006944 -0.000001020 13 1 -0.000000317 0.000001248 0.000002576 14 1 0.000009762 0.000002810 0.000000830 15 1 -0.000000279 -0.000001247 0.000002589 16 1 0.000009781 -0.000002794 0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023067 RMS 0.000008034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013214 RMS 0.000002272 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 --- -0.01382 0.00070 0.00242 0.00507 0.00721 Eigenvalues --- 0.00745 0.00866 0.00969 0.00996 0.01156 Eigenvalues --- 0.01326 0.01346 0.01536 0.01688 0.01761 Eigenvalues --- 0.02213 0.02288 0.02713 0.02962 0.04132 Eigenvalues --- 0.04236 0.05254 0.05373 0.05658 0.07556 Eigenvalues --- 0.07778 0.09475 0.10619 0.25360 0.25815 Eigenvalues --- 0.28081 0.28216 0.28743 0.29347 0.30037 Eigenvalues --- 0.30160 0.32402 0.34985 0.35299 0.36680 Eigenvalues --- 0.37970 0.49623 Eigenvectors required to have negative eigenvalues: R8 R3 R4 R11 R2 1 0.33903 0.33903 0.24779 0.24779 0.18327 R9 R18 R26 R17 R25 1 0.18327 0.17778 0.17778 0.17104 0.17104 Angle between quadratic step and forces= 75.10 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010631 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61909 -0.00001 0.00000 0.00002 0.00002 2.61911 R2 5.48101 0.00000 0.00000 -0.00004 -0.00004 5.48098 R3 4.29442 0.00000 0.00000 -0.00036 -0.00036 4.29405 R4 5.20359 0.00000 0.00000 -0.00055 -0.00055 5.20305 R5 4.58286 0.00000 0.00000 -0.00054 -0.00054 4.58232 R6 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R7 2.05279 0.00000 0.00000 -0.00001 -0.00001 2.05278 R8 4.29441 0.00000 0.00000 -0.00035 -0.00035 4.29405 R9 5.48101 0.00000 0.00000 -0.00003 -0.00003 5.48098 R10 4.58286 0.00000 0.00000 -0.00054 -0.00054 4.58232 R11 5.20358 0.00000 0.00000 -0.00053 -0.00053 5.20305 R12 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R13 2.05279 0.00000 0.00000 -0.00001 -0.00001 2.05278 R14 2.61357 -0.00001 0.00000 0.00001 0.00001 2.61359 R15 2.04854 0.00000 0.00000 -0.00002 -0.00002 2.04852 R16 2.05473 0.00000 0.00000 -0.00002 -0.00002 2.05471 R17 4.79966 0.00000 0.00000 0.00000 0.00000 4.79966 R18 4.78531 0.00000 0.00000 -0.00062 -0.00062 4.78469 R19 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R20 2.65923 0.00000 0.00000 -0.00003 -0.00003 2.65920 R21 2.61357 -0.00001 0.00000 0.00001 0.00001 2.61359 R22 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R23 2.05473 0.00000 0.00000 -0.00002 -0.00002 2.05471 R24 2.04854 0.00000 0.00000 -0.00002 -0.00002 2.04852 R25 4.79967 0.00000 0.00000 -0.00001 -0.00001 4.79966 R26 4.78532 0.00000 0.00000 -0.00063 -0.00063 4.78469 A1 1.57446 0.00000 0.00000 0.00000 0.00000 1.57445 A2 1.90444 0.00000 0.00000 0.00001 0.00001 1.90445 A3 2.29510 0.00000 0.00000 0.00006 0.00006 2.29517 A4 1.72629 0.00000 0.00000 -0.00001 -0.00001 1.72628 A5 2.09531 0.00000 0.00000 0.00000 0.00000 2.09531 A6 2.09414 0.00000 0.00000 0.00002 0.00002 2.09416 A7 0.77649 0.00000 0.00000 0.00005 0.00005 0.77654 A8 0.81226 0.00000 0.00000 0.00002 0.00002 0.81229 A9 1.45490 0.00000 0.00000 0.00022 0.00022 1.45512 A10 2.06381 0.00000 0.00000 -0.00018 -0.00018 2.06363 A11 0.70992 0.00000 0.00000 0.00008 0.00008 0.70999 A12 1.35858 0.00000 0.00000 0.00011 0.00011 1.35870 A13 1.40609 0.00000 0.00000 -0.00016 -0.00016 1.40592 A14 2.04112 0.00000 0.00000 0.00021 0.00021 2.04133 A15 1.30278 0.00000 0.00000 -0.00020 -0.00020 1.30258 A16 2.00999 0.00000 0.00000 -0.00003 -0.00003 2.00995 A17 1.90444 0.00000 0.00000 0.00001 0.00001 1.90445 A18 1.57446 0.00000 0.00000 -0.00001 -0.00001 1.57445 A19 1.72629 0.00000 0.00000 -0.00001 -0.00001 1.72628 A20 2.29511 0.00000 0.00000 0.00006 0.00006 2.29517 A21 2.09531 0.00000 0.00000 0.00000 0.00000 2.09531 A22 2.09414 0.00000 0.00000 0.00002 0.00002 2.09416 A23 0.81226 0.00000 0.00000 0.00002 0.00002 0.81229 A24 0.77650 0.00000 0.00000 0.00005 0.00005 0.77654 A25 1.45490 0.00000 0.00000 0.00022 0.00022 1.45512 A26 2.06381 0.00000 0.00000 -0.00018 -0.00018 2.06363 A27 0.70992 0.00000 0.00000 0.00007 0.00007 0.70999 A28 2.04112 0.00000 0.00000 0.00021 0.00021 2.04133 A29 1.30278 0.00000 0.00000 -0.00020 -0.00020 1.30258 A30 1.35858 0.00000 0.00000 0.00011 0.00011 1.35869 A31 1.40608 0.00000 0.00000 -0.00016 -0.00016 1.40592 A32 2.00999 0.00000 0.00000 -0.00003 -0.00003 2.00995 A33 2.10594 0.00000 0.00000 -0.00001 -0.00001 2.10592 A34 2.09480 0.00000 0.00000 0.00005 0.00005 2.09485 A35 1.64158 0.00000 0.00000 0.00018 0.00018 1.64176 A36 2.22269 0.00000 0.00000 0.00019 0.00019 2.22288 A37 1.99816 0.00000 0.00000 0.00000 0.00000 1.99816 A38 1.90644 0.00000 0.00000 -0.00012 -0.00012 1.90632 A39 1.21324 0.00000 0.00000 -0.00016 -0.00016 1.21308 A40 1.54672 0.00000 0.00000 -0.00013 -0.00013 1.54659 A41 1.60473 0.00000 0.00000 -0.00013 -0.00013 1.60460 A42 0.73917 0.00000 0.00000 0.00004 0.00004 0.73921 A43 2.11790 0.00000 0.00000 0.00008 0.00008 2.11798 A44 1.56714 0.00000 0.00000 0.00000 0.00000 1.56714 A45 2.07114 0.00000 0.00000 0.00000 0.00000 2.07115 A46 2.12990 0.00000 0.00000 -0.00003 -0.00003 2.12987 A47 2.05791 0.00000 0.00000 0.00002 0.00002 2.05793 A48 1.56713 0.00000 0.00000 0.00001 0.00001 1.56714 A49 2.11790 0.00000 0.00000 0.00008 0.00008 2.11798 A50 2.12990 0.00000 0.00000 -0.00003 -0.00003 2.12987 A51 2.05791 0.00000 0.00000 0.00002 0.00002 2.05793 A52 2.07114 0.00000 0.00000 0.00000 0.00000 2.07115 A53 2.09480 0.00000 0.00000 0.00005 0.00005 2.09485 A54 2.10594 0.00000 0.00000 -0.00002 -0.00002 2.10592 A55 1.64158 0.00000 0.00000 0.00018 0.00018 1.64176 A56 2.22269 0.00000 0.00000 0.00019 0.00019 2.22288 A57 1.99816 0.00000 0.00000 0.00000 0.00000 1.99816 A58 1.54672 0.00000 0.00000 -0.00014 -0.00014 1.54659 A59 1.60473 0.00000 0.00000 -0.00013 -0.00013 1.60460 A60 1.90644 0.00000 0.00000 -0.00012 -0.00012 1.90632 A61 1.21324 0.00000 0.00000 -0.00016 -0.00016 1.21308 A62 0.73917 0.00000 0.00000 0.00004 0.00004 0.73921 D1 -0.36202 0.00000 0.00000 0.00003 0.00003 -0.36199 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.80142 0.00000 0.00000 -0.00002 -0.00002 -0.80144 D4 -0.31993 0.00000 0.00000 0.00003 0.00003 -0.31991 D5 1.43894 0.00000 0.00000 0.00025 0.00025 1.43919 D6 -2.15140 0.00000 0.00000 0.00021 0.00021 -2.15119 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.36202 0.00000 0.00000 -0.00002 -0.00002 0.36199 D9 -0.43941 0.00000 0.00000 -0.00005 -0.00005 -0.43945 D10 0.04208 0.00000 0.00000 0.00000 0.00000 0.04208 D11 1.80095 0.00000 0.00000 0.00023 0.00023 1.80118 D12 -1.78939 0.00000 0.00000 0.00019 0.00019 -1.78920 D13 -0.04208 0.00000 0.00000 0.00000 0.00000 -0.04208 D14 0.31993 0.00000 0.00000 -0.00003 -0.00003 0.31991 D15 -0.48149 0.00000 0.00000 -0.00005 -0.00005 -0.48154 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 1.75887 0.00000 0.00000 0.00022 0.00022 1.75909 D18 -1.83147 0.00000 0.00000 0.00019 0.00019 -1.83128 D19 0.43940 0.00000 0.00000 0.00005 0.00005 0.43945 D20 0.80142 0.00000 0.00000 0.00002 0.00002 0.80144 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.48149 0.00000 0.00000 0.00005 0.00005 0.48154 D23 2.24036 0.00000 0.00000 0.00027 0.00027 2.24063 D24 -1.34998 0.00000 0.00000 0.00024 0.00024 -1.34975 D25 -1.80095 0.00000 0.00000 -0.00023 -0.00023 -1.80118 D26 -1.43894 0.00000 0.00000 -0.00025 -0.00025 -1.43919 D27 -2.24036 0.00000 0.00000 -0.00027 -0.00027 -2.24063 D28 -1.75887 0.00000 0.00000 -0.00022 -0.00022 -1.75909 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.69285 0.00000 0.00000 -0.00004 -0.00004 2.69281 D31 1.78939 0.00000 0.00000 -0.00019 -0.00019 1.78920 D32 2.15140 0.00000 0.00000 -0.00021 -0.00021 2.15119 D33 1.34998 0.00000 0.00000 -0.00023 -0.00023 1.34975 D34 1.83147 0.00000 0.00000 -0.00018 -0.00018 1.83129 D35 -2.69285 0.00000 0.00000 0.00004 0.00004 -2.69281 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.14820 0.00000 0.00000 -0.00006 -0.00006 -2.14826 D39 -2.79880 0.00000 0.00000 -0.00007 -0.00007 -2.79886 D40 1.33619 0.00000 0.00000 -0.00012 -0.00012 1.33607 D41 -1.78226 0.00000 0.00000 0.00001 0.00001 -1.78225 D42 2.35273 0.00000 0.00000 -0.00005 -0.00005 2.35268 D43 2.09873 0.00000 0.00000 -0.00001 -0.00001 2.09872 D44 -0.04947 0.00000 0.00000 -0.00007 -0.00007 -0.04954 D45 -2.17646 0.00000 0.00000 0.00005 0.00005 -2.17642 D46 1.95852 0.00000 0.00000 -0.00001 -0.00001 1.95851 D47 2.14820 0.00000 0.00000 0.00006 0.00006 2.14825 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 -2.35273 0.00000 0.00000 0.00005 0.00005 -2.35268 D50 1.78226 0.00000 0.00000 -0.00001 -0.00001 1.78225 D51 -1.33619 0.00000 0.00000 0.00012 0.00012 -1.33607 D52 2.79879 0.00000 0.00000 0.00007 0.00007 2.79886 D53 0.04947 0.00000 0.00000 0.00007 0.00007 0.04954 D54 -2.09873 0.00000 0.00000 0.00001 0.00001 -2.09872 D55 -1.95852 0.00000 0.00000 0.00001 0.00001 -1.95851 D56 2.17646 0.00000 0.00000 -0.00005 -0.00005 2.17642 D57 -2.80286 0.00000 0.00000 0.00001 0.00001 -2.80285 D58 0.57849 0.00000 0.00000 0.00006 0.00006 0.57854 D59 -0.11433 0.00000 0.00000 0.00009 0.00009 -0.11424 D60 -3.01618 0.00000 0.00000 0.00014 0.00014 -3.01604 D61 1.46956 0.00000 0.00000 0.00005 0.00005 1.46961 D62 -1.43228 0.00000 0.00000 0.00009 0.00009 -1.43219 D63 1.96893 0.00000 0.00000 0.00014 0.00014 1.96908 D64 -0.93291 0.00000 0.00000 0.00019 0.00019 -0.93272 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 -0.70574 0.00000 0.00000 0.00015 0.00015 -0.70559 D67 2.19784 0.00000 0.00000 0.00010 0.00010 2.19794 D68 0.70574 0.00000 0.00000 -0.00015 -0.00015 0.70559 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 2.90358 0.00000 0.00000 -0.00005 -0.00005 2.90353 D71 -2.19783 0.00000 0.00000 -0.00011 -0.00011 -2.19794 D72 -2.90357 0.00000 0.00000 0.00004 0.00004 -2.90353 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 3.01618 0.00000 0.00000 -0.00014 -0.00014 3.01604 D75 -0.57848 0.00000 0.00000 -0.00006 -0.00006 -0.57854 D76 1.43227 0.00000 0.00000 -0.00009 -0.00009 1.43219 D77 0.93290 0.00000 0.00000 -0.00018 -0.00018 0.93272 D78 0.11433 0.00000 0.00000 -0.00009 -0.00009 0.11424 D79 2.80286 0.00000 0.00000 -0.00002 -0.00002 2.80285 D80 -1.46957 0.00000 0.00000 -0.00004 -0.00004 -1.46961 D81 -1.96894 0.00000 0.00000 -0.00014 -0.00014 -1.96908 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000496 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-7.705534D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.386 -DE/DX = 0.0 ! ! R2 R(1,6) 2.9004 -DE/DX = 0.0 ! ! R3 R(1,7) 2.2725 -DE/DX = 0.0 ! ! R4 R(1,9) 2.7536 -DE/DX = 0.0 ! ! R5 R(1,10) 2.4251 -DE/DX = 0.0 ! ! R6 R(1,15) 1.0842 -DE/DX = 0.0 ! ! R7 R(1,16) 1.0863 -DE/DX = 0.0 ! ! R8 R(2,3) 2.2725 -DE/DX = 0.0 ! ! R9 R(2,4) 2.9004 -DE/DX = 0.0 ! ! R10 R(2,11) 2.4251 -DE/DX = 0.0 ! ! R11 R(2,12) 2.7536 -DE/DX = 0.0 ! ! R12 R(2,13) 1.0842 -DE/DX = 0.0 ! ! R13 R(2,14) 1.0863 -DE/DX = 0.0 ! ! R14 R(3,4) 1.383 -DE/DX = 0.0 ! ! R15 R(3,11) 1.084 -DE/DX = 0.0 ! ! R16 R(3,12) 1.0873 -DE/DX = 0.0 ! ! R17 R(3,13) 2.5399 -DE/DX = 0.0 ! ! R18 R(3,14) 2.5323 -DE/DX = 0.0 ! ! R19 R(4,5) 1.0891 -DE/DX = 0.0 ! ! R20 R(4,6) 1.4072 -DE/DX = 0.0 ! ! R21 R(6,7) 1.383 -DE/DX = 0.0 ! ! R22 R(6,8) 1.0891 -DE/DX = 0.0 ! ! R23 R(7,9) 1.0873 -DE/DX = 0.0 ! ! R24 R(7,10) 1.084 -DE/DX = 0.0 ! ! R25 R(7,15) 2.5399 -DE/DX = 0.0 ! ! R26 R(7,16) 2.5323 -DE/DX = 0.0 ! ! A1 A(2,1,6) 90.2098 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.1164 -DE/DX = 0.0 ! ! A3 A(2,1,9) 131.4998 -DE/DX = 0.0 ! ! A4 A(2,1,10) 98.9089 -DE/DX = 0.0 ! ! A5 A(2,1,15) 120.0522 -DE/DX = 0.0 ! ! A6 A(2,1,16) 119.9852 -DE/DX = 0.0 ! ! A7 A(6,1,9) 44.4899 -DE/DX = 0.0 ! ! A8 A(6,1,10) 46.5393 -DE/DX = 0.0 ! ! A9 A(6,1,15) 83.3596 -DE/DX = 0.0 ! ! A10 A(6,1,16) 118.2474 -DE/DX = 0.0 ! ! A11 A(9,1,10) 40.6754 -DE/DX = 0.0 ! ! A12 A(9,1,15) 77.8409 -DE/DX = 0.0 ! ! A13 A(9,1,16) 80.5628 -DE/DX = 0.0 ! ! A14 A(10,1,15) 116.9474 -DE/DX = 0.0 ! ! A15 A(10,1,16) 74.6439 -DE/DX = 0.0 ! ! A16 A(15,1,16) 115.1638 -DE/DX = 0.0 ! ! A17 A(1,2,3) 109.1165 -DE/DX = 0.0 ! ! A18 A(1,2,4) 90.2099 -DE/DX = 0.0 ! ! A19 A(1,2,11) 98.9089 -DE/DX = 0.0 ! ! A20 A(1,2,12) 131.5 -DE/DX = 0.0 ! ! A21 A(1,2,13) 120.0522 -DE/DX = 0.0 ! ! A22 A(1,2,14) 119.9852 -DE/DX = 0.0 ! ! A23 A(4,2,11) 46.5393 -DE/DX = 0.0 ! ! A24 A(4,2,12) 44.49 -DE/DX = 0.0 ! ! A25 A(4,2,13) 83.3596 -DE/DX = 0.0 ! ! A26 A(4,2,14) 118.2474 -DE/DX = 0.0 ! ! A27 A(11,2,12) 40.6755 -DE/DX = 0.0 ! ! A28 A(11,2,13) 116.9475 -DE/DX = 0.0 ! ! A29 A(11,2,14) 74.644 -DE/DX = 0.0 ! ! A30 A(12,2,13) 77.8409 -DE/DX = 0.0 ! ! A31 A(12,2,14) 80.5627 -DE/DX = 0.0 ! ! A32 A(13,2,14) 115.1638 -DE/DX = 0.0 ! ! A33 A(4,3,11) 120.6613 -DE/DX = 0.0 ! ! A34 A(4,3,12) 120.0232 -DE/DX = 0.0 ! ! A35 A(4,3,13) 94.0558 -DE/DX = 0.0 ! ! A36 A(4,3,14) 127.3507 -DE/DX = 0.0 ! ! A37 A(11,3,12) 114.4864 -DE/DX = 0.0 ! ! A38 A(11,3,13) 109.2312 -DE/DX = 0.0 ! ! A39 A(11,3,14) 69.5135 -DE/DX = 0.0 ! ! A40 A(12,3,13) 88.6205 -DE/DX = 0.0 ! ! A41 A(12,3,14) 91.9441 -DE/DX = 0.0 ! ! A42 A(13,3,14) 42.3516 -DE/DX = 0.0 ! ! A43 A(2,4,5) 121.3465 -DE/DX = 0.0 ! ! A44 A(2,4,6) 89.7903 -DE/DX = 0.0 ! ! A45 A(3,4,5) 118.6679 -DE/DX = 0.0 ! ! A46 A(3,4,6) 122.0341 -DE/DX = 0.0 ! ! A47 A(5,4,6) 117.9096 -DE/DX = 0.0 ! ! A48 A(1,6,4) 89.7901 -DE/DX = 0.0 ! ! A49 A(1,6,8) 121.3467 -DE/DX = 0.0 ! ! A50 A(4,6,7) 122.0341 -DE/DX = 0.0 ! ! A51 A(4,6,8) 117.9096 -DE/DX = 0.0 ! ! A52 A(7,6,8) 118.6679 -DE/DX = 0.0 ! ! A53 A(6,7,9) 120.0232 -DE/DX = 0.0 ! ! A54 A(6,7,10) 120.6613 -DE/DX = 0.0 ! ! A55 A(6,7,15) 94.0558 -DE/DX = 0.0 ! ! A56 A(6,7,16) 127.3506 -DE/DX = 0.0 ! ! A57 A(9,7,10) 114.4864 -DE/DX = 0.0 ! ! A58 A(9,7,15) 88.6207 -DE/DX = 0.0 ! ! A59 A(9,7,16) 91.9443 -DE/DX = 0.0 ! ! A60 A(10,7,15) 109.2309 -DE/DX = 0.0 ! ! A61 A(10,7,16) 69.5133 -DE/DX = 0.0 ! ! A62 A(15,7,16) 42.3515 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -20.742 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,11) -45.918 -DE/DX = 0.0 ! ! D4 D(6,1,2,12) -18.3309 -DE/DX = 0.0 ! ! D5 D(6,1,2,13) 82.445 -DE/DX = 0.0 ! ! D6 D(6,1,2,14) -123.2664 -DE/DX = 0.0 ! ! D7 D(7,1,2,3) -0.0001 -DE/DX = 0.0 ! ! D8 D(7,1,2,4) 20.742 -DE/DX = 0.0 ! ! D9 D(7,1,2,11) -25.1761 -DE/DX = 0.0 ! ! D10 D(7,1,2,12) 2.4111 -DE/DX = 0.0 ! ! D11 D(7,1,2,13) 103.1869 -DE/DX = 0.0 ! ! D12 D(7,1,2,14) -102.5244 -DE/DX = 0.0 ! ! D13 D(9,1,2,3) -2.4112 -DE/DX = 0.0 ! ! D14 D(9,1,2,4) 18.3308 -DE/DX = 0.0 ! ! D15 D(9,1,2,11) -27.5872 -DE/DX = 0.0 ! ! D16 D(9,1,2,12) -0.0001 -DE/DX = 0.0 ! ! D17 D(9,1,2,13) 100.7758 -DE/DX = 0.0 ! ! D18 D(9,1,2,14) -104.9356 -DE/DX = 0.0 ! ! D19 D(10,1,2,3) 25.176 -DE/DX = 0.0 ! ! D20 D(10,1,2,4) 45.918 -DE/DX = 0.0 ! ! D21 D(10,1,2,11) -0.0001 -DE/DX = 0.0 ! ! D22 D(10,1,2,12) 27.5871 -DE/DX = 0.0 ! ! D23 D(10,1,2,13) 128.3629 -DE/DX = 0.0 ! ! D24 D(10,1,2,14) -77.3484 -DE/DX = 0.0 ! ! D25 D(15,1,2,3) -103.1869 -DE/DX = 0.0 ! ! D26 D(15,1,2,4) -82.4449 -DE/DX = 0.0 ! ! D27 D(15,1,2,11) -128.3629 -DE/DX = 0.0 ! ! D28 D(15,1,2,12) -100.7758 -DE/DX = 0.0 ! ! D29 D(15,1,2,13) 0.0 -DE/DX = 0.0 ! ! D30 D(15,1,2,14) 154.2887 -DE/DX = 0.0 ! ! D31 D(16,1,2,3) 102.5243 -DE/DX = 0.0 ! ! D32 D(16,1,2,4) 123.2663 -DE/DX = 0.0 ! ! D33 D(16,1,2,11) 77.3483 -DE/DX = 0.0 ! ! D34 D(16,1,2,12) 104.9354 -DE/DX = 0.0 ! ! D35 D(16,1,2,13) -154.2888 -DE/DX = 0.0 ! ! D36 D(16,1,2,14) -0.0001 -DE/DX = 0.0 ! ! D37 D(2,1,6,4) 0.0 -DE/DX = 0.0 ! ! D38 D(2,1,6,8) -123.0828 -DE/DX = 0.0 ! ! D39 D(9,1,6,4) -160.3592 -DE/DX = 0.0 ! ! D40 D(9,1,6,8) 76.5581 -DE/DX = 0.0 ! ! D41 D(10,1,6,4) -102.1158 -DE/DX = 0.0 ! ! D42 D(10,1,6,8) 134.8014 -DE/DX = 0.0 ! ! D43 D(15,1,6,4) 120.2482 -DE/DX = 0.0 ! ! D44 D(15,1,6,8) -2.8345 -DE/DX = 0.0 ! ! D45 D(16,1,6,4) -124.7021 -DE/DX = 0.0 ! ! D46 D(16,1,6,8) 112.2151 -DE/DX = 0.0 ! ! D47 D(1,2,4,5) 123.0828 -DE/DX = 0.0 ! ! D48 D(1,2,4,6) 0.0 -DE/DX = 0.0 ! ! D49 D(11,2,4,5) -134.8015 -DE/DX = 0.0 ! ! D50 D(11,2,4,6) 102.1157 -DE/DX = 0.0 ! ! D51 D(12,2,4,5) -76.5581 -DE/DX = 0.0 ! ! D52 D(12,2,4,6) 160.3591 -DE/DX = 0.0 ! ! D53 D(13,2,4,5) 2.8345 -DE/DX = 0.0 ! ! D54 D(13,2,4,6) -120.2482 -DE/DX = 0.0 ! ! D55 D(14,2,4,5) -112.2151 -DE/DX = 0.0 ! ! D56 D(14,2,4,6) 124.7022 -DE/DX = 0.0 ! ! D57 D(11,3,4,5) -160.592 -DE/DX = 0.0 ! ! D58 D(11,3,4,6) 33.1448 -DE/DX = 0.0 ! ! D59 D(12,3,4,5) -6.5509 -DE/DX = 0.0 ! ! D60 D(12,3,4,6) -172.8141 -DE/DX = 0.0 ! ! D61 D(13,3,4,5) 84.1997 -DE/DX = 0.0 ! ! D62 D(13,3,4,6) -82.0635 -DE/DX = 0.0 ! ! D63 D(14,3,4,5) 112.8115 -DE/DX = 0.0 ! ! D64 D(14,3,4,6) -53.4517 -DE/DX = 0.0 ! ! D65 D(2,4,6,1) 0.0 -DE/DX = 0.0 ! ! D66 D(2,4,6,7) -40.4359 -DE/DX = 0.0 ! ! D67 D(2,4,6,8) 125.9267 -DE/DX = 0.0 ! ! D68 D(3,4,6,1) 40.436 -DE/DX = 0.0 ! ! D69 D(3,4,6,7) 0.0 -DE/DX = 0.0 ! ! D70 D(3,4,6,8) 166.3627 -DE/DX = 0.0 ! ! D71 D(5,4,6,1) -125.9267 -DE/DX = 0.0 ! ! D72 D(5,4,6,7) -166.3626 -DE/DX = 0.0 ! ! D73 D(5,4,6,8) 0.0001 -DE/DX = 0.0 ! ! D74 D(4,6,7,9) 172.8141 -DE/DX = 0.0 ! ! D75 D(4,6,7,10) -33.1446 -DE/DX = 0.0 ! ! D76 D(4,6,7,15) 82.0633 -DE/DX = 0.0 ! ! D77 D(4,6,7,16) 53.4515 -DE/DX = 0.0 ! ! D78 D(8,6,7,9) 6.5509 -DE/DX = 0.0 ! ! D79 D(8,6,7,10) 160.5921 -DE/DX = 0.0 ! ! D80 D(8,6,7,15) -84.2 -DE/DX = 0.0 ! ! D81 D(8,6,7,16) -112.8118 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-123|Freq|RB3LYP|6-31G(d)|C6H10|YC5410|07-Feb-2013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq||TS opt||0,1|C,-1.5635907211,-0.6931053789,-0.2659095737|C,-1.5637021328,0 .6928578671,-0.2658960383|C,0.4408037979,1.4372322399,0.5036028479|C,1 .3366719337,0.7037145808,-0.2528222826|H,1.9048341817,1.2135477677,-1. 0295988979|C,1.3367880662,-0.7034915318,-0.2528355997|C,0.4410406605,- 1.4371716058,0.5035748538|H,1.9050355887,-1.2132162649,-1.0296210282|H ,0.3913091295,-2.5175544726,0.3915048032|H,0.0954539471,-1.0685571732, 1.4626553928|H,0.0952803208,1.0685430138,1.4626775323|H,0.3908936409,2 .5176089859,0.3915531355|H,-1.4361684985,1.2358273986,-1.1956220294|H, -2.0833975067,1.2357090246,0.5184841055|H,-1.4359690226,-1.2360366133, 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Job cpu time: 0 days 0 hours 8 minutes 25.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 07 19:32:31 2013.