Entering Link 1 = C:\G09W\l1.exe PID= 1372. 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-Dec-2012 ****************************************** ----------------------------------------------------- # opt=(calcfc,ts) freq rb3lyp/6-31g geom=connectivity ----------------------------------------------------- 1/5=1,10=4,14=-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=6,11=2,16=1,25=1,30=1,71=2,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=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=4,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=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; ----------------- BOAT TS OPT 6-31G ----------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.06926 1.2065 -0.17823 C 1.38967 0.00011 0.41347 C 1.07036 -1.2065 -0.17827 C -1.07034 -1.20651 -0.17828 C -1.38967 0.00009 0.41346 C -1.06927 1.20649 -0.17822 H 1.27621 2.12384 0.34035 H 1.56503 0.00009 1.47547 H -1.56505 0.00006 1.47546 H -1.0952 1.28138 -1.24943 H -1.27623 2.12382 0.34038 H 1.09518 1.28137 -1.24944 H 1.27632 -2.12351 0.34136 H 1.09641 -1.2823 -1.24952 H -1.09638 -1.28231 -1.24953 H -1.27629 -2.12352 0.34135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1385 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.4162 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.5713 calculate D2E/DX2 analytically ! ! R6 R(1,12) 1.0741 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3813 calculate D2E/DX2 analytically ! ! R8 R(2,5) 2.7793 calculate D2E/DX2 analytically ! ! R9 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R10 R(3,4) 2.1407 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(3,15) 2.4183 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.5725 calculate D2E/DX2 analytically ! ! R15 R(4,5) 1.3813 calculate D2E/DX2 analytically ! ! R16 R(4,13) 2.5725 calculate D2E/DX2 analytically ! ! R17 R(4,14) 2.4183 calculate D2E/DX2 analytically ! ! R18 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R20 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R21 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R22 R(6,7) 2.5713 calculate D2E/DX2 analytically ! ! R23 R(6,10) 1.0741 calculate D2E/DX2 analytically ! ! R24 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R25 R(6,12) 2.4162 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4119 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6347 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 115.1353 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 115.8968 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 118.8453 calculate D2E/DX2 analytically ! ! A6 A(7,1,10) 111.1157 calculate D2E/DX2 analytically ! ! A7 A(7,1,11) 76.9181 calculate D2E/DX2 analytically ! ! A8 A(7,1,12) 114.6701 calculate D2E/DX2 analytically ! ! A9 A(10,1,11) 42.373 calculate D2E/DX2 analytically ! ! A10 A(10,1,12) 64.9961 calculate D2E/DX2 analytically ! ! A11 A(11,1,12) 101.4369 calculate D2E/DX2 analytically ! ! A12 A(1,2,3) 121.7198 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 76.588 calculate D2E/DX2 analytically ! ! A14 A(1,2,8) 117.4144 calculate D2E/DX2 analytically ! ! A15 A(3,2,5) 76.634 calculate D2E/DX2 analytically ! ! A16 A(3,2,8) 117.4073 calculate D2E/DX2 analytically ! ! A17 A(5,2,8) 99.3763 calculate D2E/DX2 analytically ! ! A18 A(2,3,4) 103.366 calculate D2E/DX2 analytically ! ! A19 A(2,3,13) 119.6215 calculate D2E/DX2 analytically ! ! A20 A(2,3,14) 118.8964 calculate D2E/DX2 analytically ! ! A21 A(2,3,15) 115.1046 calculate D2E/DX2 analytically ! ! A22 A(2,3,16) 115.8314 calculate D2E/DX2 analytically ! ! A23 A(13,3,14) 114.6838 calculate D2E/DX2 analytically ! ! A24 A(13,3,15) 111.0633 calculate D2E/DX2 analytically ! ! A25 A(13,3,16) 76.869 calculate D2E/DX2 analytically ! ! A26 A(14,3,15) 65.0246 calculate D2E/DX2 analytically ! ! A27 A(14,3,16) 101.4434 calculate D2E/DX2 analytically ! ! A28 A(15,3,16) 42.3519 calculate D2E/DX2 analytically ! ! A29 A(3,4,5) 103.3661 calculate D2E/DX2 analytically ! ! A30 A(5,4,13) 115.8315 calculate D2E/DX2 analytically ! ! A31 A(5,4,14) 115.1048 calculate D2E/DX2 analytically ! ! A32 A(5,4,15) 118.8966 calculate D2E/DX2 analytically ! ! A33 A(5,4,16) 119.6213 calculate D2E/DX2 analytically ! ! A34 A(13,4,14) 42.3519 calculate D2E/DX2 analytically ! ! A35 A(13,4,15) 101.4432 calculate D2E/DX2 analytically ! ! A36 A(13,4,16) 76.8689 calculate D2E/DX2 analytically ! ! A37 A(14,4,15) 65.0245 calculate D2E/DX2 analytically ! ! A38 A(14,4,16) 111.0633 calculate D2E/DX2 analytically ! ! A39 A(15,4,16) 114.6837 calculate D2E/DX2 analytically ! ! A40 A(2,5,4) 76.6339 calculate D2E/DX2 analytically ! ! A41 A(2,5,6) 76.5879 calculate D2E/DX2 analytically ! ! A42 A(2,5,9) 99.3766 calculate D2E/DX2 analytically ! ! A43 A(4,5,6) 121.7202 calculate D2E/DX2 analytically ! ! A44 A(4,5,9) 117.407 calculate D2E/DX2 analytically ! ! A45 A(6,5,9) 117.4142 calculate D2E/DX2 analytically ! ! A46 A(1,6,5) 103.4121 calculate D2E/DX2 analytically ! ! A47 A(5,6,7) 115.8978 calculate D2E/DX2 analytically ! ! A48 A(5,6,10) 118.8456 calculate D2E/DX2 analytically ! ! A49 A(5,6,11) 119.6344 calculate D2E/DX2 analytically ! ! A50 A(5,6,12) 115.1346 calculate D2E/DX2 analytically ! ! A51 A(7,6,10) 101.4359 calculate D2E/DX2 analytically ! ! A52 A(7,6,11) 76.9181 calculate D2E/DX2 analytically ! ! A53 A(7,6,12) 42.373 calculate D2E/DX2 analytically ! ! A54 A(10,6,11) 114.6701 calculate D2E/DX2 analytically ! ! A55 A(10,6,12) 64.996 calculate D2E/DX2 analytically ! ! A56 A(11,6,12) 111.1168 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7378 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) 0.0005 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,8) -93.726 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 176.0583 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,5) 111.321 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,8) 17.5944 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) 39.6119 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,5) -25.1254 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,8) -118.852 calculate D2E/DX2 analytically ! ! D10 D(11,1,2,3) 86.8192 calculate D2E/DX2 analytically ! ! D11 D(11,1,2,5) 22.0819 calculate D2E/DX2 analytically ! ! D12 D(11,1,2,8) -71.6446 calculate D2E/DX2 analytically ! ! D13 D(12,1,2,3) -34.4497 calculate D2E/DX2 analytically ! ! D14 D(12,1,2,5) -99.187 calculate D2E/DX2 analytically ! ! D15 D(12,1,2,8) 167.0865 calculate D2E/DX2 analytically ! ! D16 D(2,1,6,5) -0.001 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,4) -64.7141 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,13) -175.9275 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,14) 34.4703 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,15) -39.6284 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) -86.7926 calculate D2E/DX2 analytically ! ! D22 D(5,2,3,4) 0.0001 calculate D2E/DX2 analytically ! ! D23 D(5,2,3,13) -111.2134 calculate D2E/DX2 analytically ! ! D24 D(5,2,3,14) 99.1844 calculate D2E/DX2 analytically ! ! D25 D(5,2,3,15) 25.0857 calculate D2E/DX2 analytically ! ! D26 D(5,2,3,16) -22.0784 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) 93.7512 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,13) -17.4622 calculate D2E/DX2 analytically ! ! D29 D(8,2,3,14) -167.0644 calculate D2E/DX2 analytically ! ! D30 D(8,2,3,15) 118.8369 calculate D2E/DX2 analytically ! ! D31 D(8,2,3,16) 71.6727 calculate D2E/DX2 analytically ! ! D32 D(1,2,5,4) 127.7495 calculate D2E/DX2 analytically ! ! D33 D(1,2,5,6) -0.0007 calculate D2E/DX2 analytically ! ! D34 D(1,2,5,9) -116.1278 calculate D2E/DX2 analytically ! ! D35 D(3,2,5,4) -0.0001 calculate D2E/DX2 analytically ! ! D36 D(3,2,5,6) -127.7504 calculate D2E/DX2 analytically ! ! D37 D(3,2,5,9) 116.1226 calculate D2E/DX2 analytically ! ! D38 D(8,2,5,4) -116.1231 calculate D2E/DX2 analytically ! ! D39 D(8,2,5,6) 116.1266 calculate D2E/DX2 analytically ! ! D40 D(8,2,5,9) -0.0005 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,5) -0.0001 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,2) 0.0001 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) 64.7136 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,9) -93.7515 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,2) 22.0786 calculate D2E/DX2 analytically ! ! D46 D(13,4,5,6) 86.7922 calculate D2E/DX2 analytically ! ! D47 D(13,4,5,9) -71.6729 calculate D2E/DX2 analytically ! ! D48 D(14,4,5,2) -25.0856 calculate D2E/DX2 analytically ! ! D49 D(14,4,5,6) 39.628 calculate D2E/DX2 analytically ! ! D50 D(14,4,5,9) -118.8372 calculate D2E/DX2 analytically ! ! D51 D(15,4,5,2) -99.1844 calculate D2E/DX2 analytically ! ! D52 D(15,4,5,6) -34.4708 calculate D2E/DX2 analytically ! ! D53 D(15,4,5,9) 167.064 calculate D2E/DX2 analytically ! ! D54 D(16,4,5,2) 111.2135 calculate D2E/DX2 analytically ! ! D55 D(16,4,5,6) 175.927 calculate D2E/DX2 analytically ! ! D56 D(16,4,5,9) 17.4619 calculate D2E/DX2 analytically ! ! D57 D(2,5,6,1) 0.0005 calculate D2E/DX2 analytically ! ! D58 D(2,5,6,7) -22.0806 calculate D2E/DX2 analytically ! ! D59 D(2,5,6,10) 99.188 calculate D2E/DX2 analytically ! ! D60 D(2,5,6,11) -111.3201 calculate D2E/DX2 analytically ! ! D61 D(2,5,6,12) 25.1268 calculate D2E/DX2 analytically ! ! D62 D(4,5,6,1) -64.7363 calculate D2E/DX2 analytically ! ! D63 D(4,5,6,7) -86.8173 calculate D2E/DX2 analytically ! ! D64 D(4,5,6,10) 34.4512 calculate D2E/DX2 analytically ! ! D65 D(4,5,6,11) -176.0568 calculate D2E/DX2 analytically ! ! D66 D(4,5,6,12) -39.61 calculate D2E/DX2 analytically ! ! D67 D(9,5,6,1) 93.7274 calculate D2E/DX2 analytically ! ! D68 D(9,5,6,7) 71.6463 calculate D2E/DX2 analytically ! ! D69 D(9,5,6,10) -167.0851 calculate D2E/DX2 analytically ! ! D70 D(9,5,6,11) -17.5932 calculate D2E/DX2 analytically ! ! D71 D(9,5,6,12) 118.8537 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 1.069255 1.206502 -0.178229 2 6 0 1.389669 0.000108 0.413467 3 6 0 1.070362 -1.206499 -0.178271 4 6 0 -1.070343 -1.206512 -0.178280 5 6 0 -1.389674 0.000089 0.413458 6 6 0 -1.069269 1.206494 -0.178220 7 1 0 1.276210 2.123836 0.340350 8 1 0 1.565027 0.000091 1.475470 9 1 0 -1.565046 0.000061 1.475460 10 1 0 -1.095197 1.281380 -1.249432 11 1 0 -1.276227 2.123815 0.340379 12 1 0 1.095177 1.281365 -1.249443 13 1 0 1.276318 -2.123506 0.341364 14 1 0 1.096414 -1.282299 -1.249518 15 1 0 -1.096384 -1.282314 -1.249527 16 1 0 -1.276291 -2.123522 0.341354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381360 0.000000 3 C 2.413001 1.381308 0.000000 4 C 3.224983 2.803169 2.140705 0.000000 5 C 2.802117 2.779343 2.803172 1.381308 0.000000 6 C 2.138524 2.802113 3.224989 2.413006 1.381360 7 H 1.073898 2.128013 3.376755 4.106885 3.409191 8 H 2.106167 1.076383 2.106042 3.337058 3.139766 9 H 3.336125 3.139772 3.337063 2.106040 1.076384 10 H 2.416182 3.252914 3.467935 2.708799 2.119818 11 H 2.571323 3.409175 4.106881 3.376755 2.128009 12 H 1.074140 2.119815 2.708781 3.467910 3.252905 13 H 3.376656 2.127859 1.073937 2.572494 3.409159 14 H 2.709710 2.120397 1.074241 2.418291 3.254327 15 H 3.468700 3.254322 2.418290 1.074241 2.120400 16 H 4.106168 3.409156 2.572493 1.073937 2.127858 6 7 8 9 10 6 C 0.000000 7 H 2.571323 0.000000 8 H 3.336108 2.425326 0.000000 9 H 2.106165 3.724464 3.130073 0.000000 10 H 1.074139 2.976694 4.017908 3.047552 0.000000 11 H 1.073897 2.552437 3.724427 2.425316 1.808305 12 H 2.416185 1.808306 3.047552 4.017913 2.190374 13 H 4.106172 4.247342 2.424709 3.724119 4.443868 14 H 3.468711 3.763212 3.047898 4.019120 3.372775 15 H 2.709723 4.445084 4.019114 3.047898 2.563694 16 H 3.376658 4.955332 3.724116 2.424702 3.762546 11 12 13 14 15 11 H 0.000000 12 H 2.976712 0.000000 13 H 4.955323 3.762529 0.000000 14 H 4.445088 2.563664 1.808563 0.000000 15 H 3.763225 3.372742 2.977961 2.192798 0.000000 16 H 4.247337 4.443844 2.552609 2.977962 1.808563 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 1.069253 -1.206503 0.178229 2 6 0 1.389669 -0.000110 -0.413467 3 6 0 1.070363 1.206498 0.178271 4 6 0 -1.070342 1.206513 0.178280 5 6 0 -1.389674 -0.000087 -0.413458 6 6 0 -1.069271 -1.206493 0.178220 7 1 0 1.276207 -2.123838 -0.340350 8 1 0 1.565027 -0.000093 -1.475470 9 1 0 -1.565046 -0.000059 -1.475460 10 1 0 -1.095199 -1.281379 1.249432 11 1 0 -1.276230 -2.123813 -0.340379 12 1 0 1.095175 -1.281366 1.249443 13 1 0 1.276321 2.123504 -0.341364 14 1 0 1.096416 1.282298 1.249518 15 1 0 -1.096382 1.282315 1.249527 16 1 0 -1.276288 2.123524 -0.341354 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346450 3.7602506 2.3804512 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8492648797 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4912952. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.489435249 A.U. after 12 cycles Convg = 0.5835D-08 -V/T = 2.0045 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 1.50D-01 2.42D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 4.07D-02 7.62D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.23D-04 2.09D-03. 44 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.12D-07 5.88D-05. 13 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 5.22D-11 1.23D-06. Inverted reduced A of dimension 192 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17552 -10.17550 -10.17549 -10.17547 -10.16334 Alpha occ. eigenvalues -- -10.16325 -0.80854 -0.76440 -0.69433 -0.64271 Alpha occ. eigenvalues -- -0.57001 -0.52847 -0.48601 -0.45473 -0.44310 Alpha occ. eigenvalues -- -0.40314 -0.38409 -0.37432 -0.35491 -0.34586 Alpha occ. eigenvalues -- -0.33494 -0.23541 -0.20830 Alpha virt. eigenvalues -- 0.00190 0.02357 0.09744 0.11749 0.13122 Alpha virt. eigenvalues -- 0.14486 0.14726 0.17777 0.18916 0.19650 Alpha virt. eigenvalues -- 0.20217 0.23905 0.24122 0.27097 0.33254 Alpha virt. eigenvalues -- 0.37001 0.41592 0.49895 0.53126 0.55550 Alpha virt. eigenvalues -- 0.57520 0.59234 0.59376 0.63263 0.64955 Alpha virt. eigenvalues -- 0.66551 0.66766 0.69988 0.74651 0.75356 Alpha virt. eigenvalues -- 0.80731 0.82173 0.86299 0.88636 0.89008 Alpha virt. eigenvalues -- 0.91090 0.93027 0.96402 0.96898 0.97454 Alpha virt. eigenvalues -- 0.99060 1.00548 1.01974 1.08778 1.17896 Alpha virt. eigenvalues -- 1.18343 1.29406 1.36952 1.45625 1.72279 Alpha virt. eigenvalues -- 1.84184 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.090846 0.545209 -0.051294 -0.025188 -0.031543 0.112916 2 C 0.545209 4.801522 0.545734 -0.031413 -0.058048 -0.031543 3 C -0.051294 0.545734 5.090570 0.112194 -0.031413 -0.025188 4 C -0.025188 -0.031413 0.112194 5.090569 0.545735 -0.051295 5 C -0.031543 -0.058048 -0.031413 0.545735 4.801524 0.545209 6 C 0.112916 -0.031543 -0.025188 -0.051295 0.545209 5.090846 7 H 0.366113 -0.026687 0.005871 0.000256 0.000367 -0.009618 8 H -0.053446 0.383979 -0.053413 0.000378 -0.001332 0.000370 9 H 0.000370 -0.001332 0.000378 -0.053413 0.383979 -0.053446 10 H -0.015522 -0.001651 0.001300 -0.008876 -0.041721 0.377913 11 H -0.009618 0.000367 0.000256 0.005871 -0.026687 0.366113 12 H 0.377913 -0.041721 -0.008877 0.001300 -0.001651 -0.015522 13 H 0.005869 -0.026709 0.366121 -0.009534 0.000364 0.000255 14 H -0.008876 -0.041669 0.377902 -0.015384 -0.001653 0.001289 15 H 0.001289 -0.001653 -0.015384 0.377902 -0.041669 -0.008876 16 H 0.000255 0.000364 -0.009534 0.366121 -0.026709 0.005869 7 8 9 10 11 12 1 C 0.366113 -0.053446 0.000370 -0.015522 -0.009618 0.377913 2 C -0.026687 0.383979 -0.001332 -0.001651 0.000367 -0.041721 3 C 0.005871 -0.053413 0.000378 0.001300 0.000256 -0.008877 4 C 0.000256 0.000378 -0.053413 -0.008876 0.005871 0.001300 5 C 0.000367 -0.001332 0.383979 -0.041721 -0.026687 -0.001651 6 C -0.009618 0.000370 -0.053446 0.377913 0.366113 -0.015522 7 H 0.587196 -0.007494 0.000074 0.001109 -0.002303 -0.042085 8 H -0.007494 0.619885 -0.000424 -0.000067 0.000074 0.005850 9 H 0.000074 -0.000424 0.619886 0.005850 -0.007494 -0.000067 10 H 0.001109 -0.000067 0.005850 0.593012 -0.042085 -0.005574 11 H -0.002303 0.000074 -0.007494 -0.042085 0.587196 0.001109 12 H -0.042085 0.005850 -0.000067 -0.005574 0.001109 0.593013 13 H -0.000254 -0.007506 0.000074 -0.000012 -0.000001 -0.000008 14 H -0.000008 0.005843 -0.000067 -0.000193 -0.000012 0.004969 15 H -0.000012 -0.000067 0.005843 0.004969 -0.000008 -0.000193 16 H -0.000001 0.000074 -0.007506 -0.000008 -0.000254 -0.000012 13 14 15 16 1 C 0.005869 -0.008876 0.001289 0.000255 2 C -0.026709 -0.041669 -0.001653 0.000364 3 C 0.366121 0.377902 -0.015384 -0.009534 4 C -0.009534 -0.015384 0.377902 0.366121 5 C 0.000364 -0.001653 -0.041669 -0.026709 6 C 0.000255 0.001289 -0.008876 0.005869 7 H -0.000254 -0.000008 -0.000012 -0.000001 8 H -0.007506 0.005843 -0.000067 0.000074 9 H 0.000074 -0.000067 0.005843 -0.007506 10 H -0.000012 -0.000193 0.004969 -0.000008 11 H -0.000001 -0.000012 -0.000008 -0.000254 12 H -0.000008 0.004969 -0.000193 -0.000012 13 H 0.587202 -0.042102 0.001099 -0.002292 14 H -0.042102 0.592888 -0.005532 0.001099 15 H 0.001099 -0.005532 0.592888 -0.042102 16 H -0.002292 0.001099 -0.042102 0.587202 Mulliken atomic charges: 1 1 C -0.305293 2 C -0.014750 3 C -0.305223 4 C -0.305223 5 C -0.014753 6 C -0.305292 7 H 0.127475 8 H 0.107297 9 H 0.107297 10 H 0.131557 11 H 0.127475 12 H 0.131556 13 H 0.127433 14 H 0.131506 15 H 0.131506 16 H 0.127433 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.046261 2 C 0.092547 3 C -0.046284 4 C -0.046284 5 C 0.092544 6 C -0.046261 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.855012 2 C -0.355248 3 C -0.854900 4 C -0.854902 5 C -0.355251 6 C -0.855015 7 H 0.479052 8 H 0.383495 9 H 0.383497 10 H 0.361714 11 H 0.479048 12 H 0.361709 13 H 0.478749 14 H 0.362157 15 H 0.362158 16 H 0.478748 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.014251 2 C 0.028247 3 C -0.013994 4 C -0.013996 5 C 0.028246 6 C -0.014253 7 H 0.000000 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): = 585.9021 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0008 Z= 0.0882 Tot= 0.0882 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9273 YY= -35.6506 ZZ= -35.6658 XY= 0.0000 XZ= 0.0000 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8461 YY= 2.4306 ZZ= 2.4155 XY= 0.0000 XZ= 0.0000 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0035 ZZZ= 1.0355 XYY= 0.0001 XXY= -0.0075 XXZ= -1.9328 XZZ= 0.0000 YZZ= 0.0051 YYZ= -1.3621 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -416.2835 YYYY= -312.5148 ZZZZ= -94.2416 XXXY= 0.0003 XXXZ= 0.0002 YYYX= 0.0000 YYYZ= -0.0005 ZZZX= 0.0000 ZZZY= 0.0043 XXYY= -115.9949 XXZZ= -75.8817 YYZZ= -68.8493 XXYZ= 0.0055 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 2.288492648797D+02 E-N=-1.000873929525D+03 KE= 2.334482167357D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 110.614 0.000 130.564 0.000 0.052 77.010 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 -0.000364975 0.006282225 -0.000497433 2 6 0.008417759 -0.000187949 0.002081115 3 6 -0.000163348 -0.006153873 -0.000384359 4 6 0.000162869 -0.006154033 -0.000384413 5 6 -0.008417567 -0.000188752 0.002082614 6 6 0.000364983 0.006282041 -0.000498065 7 1 0.002173270 0.008145933 0.003637108 8 1 0.001920751 0.000001872 0.009830922 9 1 -0.001920351 0.000001809 0.009830196 10 1 -0.000377118 0.001351486 -0.009176357 11 1 -0.002173848 0.008146525 0.003637321 12 1 0.000377372 0.001351506 -0.009176205 13 1 0.002188540 -0.008130347 0.003596564 14 1 0.000300595 -0.001309247 -0.009087545 15 1 -0.000300373 -0.001309080 -0.009087690 16 1 -0.002188560 -0.008130117 0.003596228 ------------------------------------------------------------------- Cartesian Forces: Max 0.009830922 RMS 0.004967175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017091075 RMS 0.003514580 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 --- -0.01511 0.00132 0.00489 0.00514 0.00662 Eigenvalues --- 0.01090 0.01204 0.01307 0.01488 0.01510 Eigenvalues --- 0.01551 0.01727 0.01742 0.01802 0.02437 Eigenvalues --- 0.02555 0.03436 0.04674 0.05869 0.06466 Eigenvalues --- 0.07832 0.07869 0.08435 0.09053 0.09132 Eigenvalues --- 0.09677 0.09764 0.10058 0.28437 0.28803 Eigenvalues --- 0.29088 0.29172 0.29659 0.29970 0.32495 Eigenvalues --- 0.33252 0.37546 0.37984 0.39473 0.40407 Eigenvalues --- 0.42235 0.55394 Eigenvectors required to have negative eigenvalues: R2 R10 R5 R22 R16 1 -0.33789 0.33721 -0.23091 -0.23091 0.23060 R14 D59 D14 D51 D24 1 0.23060 0.13386 -0.13386 0.13374 -0.13374 RFO step: Lambda0=4.364923751D-07 Lambda=-5.59761868D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.975 Iteration 1 RMS(Cart)= 0.01959232 RMS(Int)= 0.00009243 Iteration 2 RMS(Cart)= 0.00006530 RMS(Int)= 0.00004542 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61039 0.01709 0.00000 0.02751 0.02751 2.63790 R2 4.04122 -0.00104 0.00000 0.09216 0.09228 4.13350 R3 2.02937 0.00662 0.00000 0.02141 0.02132 2.05069 R4 4.56592 0.00216 0.00000 0.06636 0.06624 4.63216 R5 4.85910 0.00262 0.00000 0.09534 0.09543 4.95452 R6 2.02983 0.00693 0.00000 0.02197 0.02203 2.05186 R7 2.61029 0.01685 0.00000 0.02763 0.02763 2.63792 R8 5.25220 0.00415 0.00000 0.10261 0.10262 5.35482 R9 2.03407 0.01001 0.00000 0.02488 0.02488 2.05895 R10 4.04535 -0.00097 0.00000 0.08846 0.08857 4.13391 R11 2.02945 0.00659 0.00000 0.02135 0.02126 2.05071 R12 2.03002 0.00686 0.00000 0.02180 0.02187 2.05189 R13 4.56991 0.00215 0.00000 0.06344 0.06330 4.63321 R14 4.86131 0.00264 0.00000 0.09319 0.09328 4.95458 R15 2.61029 0.01685 0.00000 0.02763 0.02763 2.63792 R16 4.86131 0.00264 0.00000 0.09319 0.09328 4.95458 R17 4.56991 0.00215 0.00000 0.06344 0.06330 4.63321 R18 2.03002 0.00686 0.00000 0.02180 0.02187 2.05189 R19 2.02945 0.00659 0.00000 0.02134 0.02126 2.05071 R20 2.61039 0.01709 0.00000 0.02751 0.02751 2.63790 R21 2.03407 0.01001 0.00000 0.02488 0.02488 2.05895 R22 4.85910 0.00262 0.00000 0.09534 0.09542 4.95452 R23 2.02983 0.00693 0.00000 0.02197 0.02203 2.05186 R24 2.02937 0.00662 0.00000 0.02141 0.02132 2.05069 R25 4.56593 0.00216 0.00000 0.06636 0.06624 4.63217 A1 1.80488 -0.00054 0.00000 -0.00045 -0.00047 1.80441 A2 2.08802 0.00102 0.00000 0.00424 0.00424 2.09226 A3 2.00949 0.00037 0.00000 -0.00040 -0.00041 2.00908 A4 2.02278 0.00037 0.00000 -0.00069 -0.00070 2.02208 A5 2.07424 0.00085 0.00000 0.00563 0.00557 2.07981 A6 1.93934 -0.00036 0.00000 -0.00354 -0.00354 1.93580 A7 1.34247 -0.00139 0.00000 0.00336 0.00330 1.34578 A8 2.00137 -0.00154 0.00000 -0.00224 -0.00233 1.99904 A9 0.73955 0.00182 0.00000 -0.00602 -0.00597 0.73358 A10 1.13440 -0.00153 0.00000 -0.01305 -0.01298 1.12141 A11 1.77041 -0.00020 0.00000 -0.01736 -0.01729 1.75312 A12 2.12441 0.00166 0.00000 0.00942 0.00942 2.13383 A13 1.33671 0.00054 0.00000 0.00045 0.00047 1.33718 A14 2.04927 -0.00076 0.00000 -0.00375 -0.00376 2.04550 A15 1.33752 0.00053 0.00000 -0.00027 -0.00025 1.33727 A16 2.04914 -0.00076 0.00000 -0.00365 -0.00366 2.04549 A17 1.73444 -0.00032 0.00000 0.00817 0.00818 1.74262 A18 1.80408 -0.00053 0.00000 0.00027 0.00025 1.80433 A19 2.08779 0.00106 0.00000 0.00438 0.00439 2.09218 A20 2.07513 0.00080 0.00000 0.00480 0.00474 2.07987 A21 2.00895 0.00035 0.00000 0.00009 0.00007 2.00902 A22 2.02164 0.00039 0.00000 0.00032 0.00030 2.02194 A23 2.00161 -0.00153 0.00000 -0.00250 -0.00258 1.99903 A24 1.93842 -0.00038 0.00000 -0.00280 -0.00280 1.93562 A25 1.34162 -0.00140 0.00000 0.00401 0.00395 1.34557 A26 1.13489 -0.00154 0.00000 -0.01307 -0.01301 1.12188 A27 1.77052 -0.00021 0.00000 -0.01712 -0.01705 1.75347 A28 0.73918 0.00180 0.00000 -0.00571 -0.00567 0.73351 A29 1.80408 -0.00053 0.00000 0.00027 0.00025 1.80433 A30 2.02164 0.00039 0.00000 0.00032 0.00030 2.02194 A31 2.00896 0.00035 0.00000 0.00009 0.00007 2.00903 A32 2.07514 0.00080 0.00000 0.00479 0.00474 2.07987 A33 2.08779 0.00106 0.00000 0.00439 0.00440 2.09218 A34 0.73918 0.00180 0.00000 -0.00571 -0.00567 0.73351 A35 1.77052 -0.00021 0.00000 -0.01711 -0.01704 1.75348 A36 1.34162 -0.00140 0.00000 0.00401 0.00395 1.34557 A37 1.13489 -0.00154 0.00000 -0.01307 -0.01301 1.12188 A38 1.93842 -0.00038 0.00000 -0.00280 -0.00280 1.93562 A39 2.00161 -0.00153 0.00000 -0.00250 -0.00258 1.99903 A40 1.33751 0.00053 0.00000 -0.00027 -0.00025 1.33726 A41 1.33671 0.00054 0.00000 0.00045 0.00047 1.33718 A42 1.73445 -0.00032 0.00000 0.00817 0.00818 1.74263 A43 2.12442 0.00166 0.00000 0.00941 0.00941 2.13383 A44 2.04914 -0.00076 0.00000 -0.00365 -0.00365 2.04549 A45 2.04926 -0.00075 0.00000 -0.00375 -0.00376 2.04550 A46 1.80488 -0.00054 0.00000 -0.00045 -0.00047 1.80441 A47 2.02280 0.00037 0.00000 -0.00069 -0.00071 2.02209 A48 2.07425 0.00085 0.00000 0.00563 0.00557 2.07981 A49 2.08801 0.00102 0.00000 0.00424 0.00425 2.09226 A50 2.00948 0.00037 0.00000 -0.00039 -0.00041 2.00907 A51 1.77039 -0.00020 0.00000 -0.01736 -0.01728 1.75311 A52 1.34247 -0.00139 0.00000 0.00336 0.00330 1.34578 A53 0.73955 0.00182 0.00000 -0.00602 -0.00597 0.73358 A54 2.00137 -0.00154 0.00000 -0.00224 -0.00233 1.99904 A55 1.13439 -0.00153 0.00000 -0.01305 -0.01298 1.12141 A56 1.93935 -0.00036 0.00000 -0.00355 -0.00354 1.93581 D1 1.12989 0.00019 0.00000 -0.00523 -0.00523 1.12466 D2 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D3 -1.63583 -0.00006 0.00000 -0.01035 -0.01036 -1.64618 D4 3.07280 0.00011 0.00000 -0.00434 -0.00435 3.06844 D5 1.94292 -0.00008 0.00000 0.00088 0.00087 1.94379 D6 0.30708 -0.00015 0.00000 -0.00947 -0.00948 0.29760 D7 0.69136 -0.00106 0.00000 -0.00315 -0.00315 0.68820 D8 -0.43852 -0.00125 0.00000 0.00207 0.00208 -0.43645 D9 -2.07436 -0.00131 0.00000 -0.00828 -0.00828 -2.08264 D10 1.51528 0.00115 0.00000 -0.01016 -0.01011 1.50517 D11 0.38540 0.00096 0.00000 -0.00494 -0.00488 0.38052 D12 -1.25043 0.00089 0.00000 -0.01529 -0.01524 -1.26567 D13 -0.60126 0.00032 0.00000 0.01067 0.01065 -0.59061 D14 -1.73114 0.00013 0.00000 0.01589 0.01588 -1.71526 D15 2.91621 0.00006 0.00000 0.00554 0.00552 2.92173 D16 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D17 -1.12947 -0.00020 0.00000 0.00485 0.00486 -1.12461 D18 -3.07051 -0.00013 0.00000 0.00244 0.00245 -3.06806 D19 0.60162 -0.00036 0.00000 -0.01059 -0.01056 0.59106 D20 -0.69165 0.00105 0.00000 0.00333 0.00334 -0.68831 D21 -1.51482 -0.00114 0.00000 0.00969 0.00965 -1.50516 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.94104 0.00007 0.00000 -0.00241 -0.00241 -1.94345 D24 1.73110 -0.00016 0.00000 -0.01544 -0.01543 1.71567 D25 0.43783 0.00124 0.00000 -0.00152 -0.00153 0.43630 D26 -0.38534 -0.00094 0.00000 0.00484 0.00479 -0.38055 D27 1.63627 0.00006 0.00000 0.00996 0.00997 1.64624 D28 -0.30477 0.00013 0.00000 0.00755 0.00756 -0.29722 D29 -2.91582 -0.00011 0.00000 -0.00549 -0.00546 -2.92128 D30 2.07410 0.00130 0.00000 0.00844 0.00844 2.08254 D31 1.25092 -0.00088 0.00000 0.01480 0.01476 1.26568 D32 2.22965 0.00137 0.00000 0.01062 0.01061 2.24026 D33 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D34 -2.02681 0.00068 0.00000 0.00534 0.00534 -2.02147 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.22966 -0.00137 0.00000 -0.01061 -0.01061 -2.24027 D37 2.02672 -0.00069 0.00000 -0.00528 -0.00527 2.02145 D38 -2.02673 0.00069 0.00000 0.00528 0.00527 -2.02146 D39 2.02679 -0.00068 0.00000 -0.00534 -0.00533 2.02146 D40 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.12947 0.00020 0.00000 -0.00485 -0.00486 1.12461 D44 -1.63627 -0.00006 0.00000 -0.00996 -0.00996 -1.64624 D45 0.38534 0.00094 0.00000 -0.00484 -0.00479 0.38056 D46 1.51481 0.00114 0.00000 -0.00969 -0.00965 1.50516 D47 -1.25093 0.00088 0.00000 -0.01479 -0.01475 -1.26568 D48 -0.43783 -0.00124 0.00000 0.00152 0.00153 -0.43630 D49 0.69164 -0.00105 0.00000 -0.00333 -0.00333 0.68831 D50 -2.07410 -0.00130 0.00000 -0.00843 -0.00844 -2.08254 D51 -1.73109 0.00016 0.00000 0.01545 0.01543 -1.71567 D52 -0.60163 0.00036 0.00000 0.01060 0.01057 -0.59106 D53 2.91582 0.00011 0.00000 0.00549 0.00546 2.92128 D54 1.94104 -0.00007 0.00000 0.00241 0.00241 1.94345 D55 3.07051 0.00013 0.00000 -0.00243 -0.00245 3.06806 D56 0.30477 -0.00013 0.00000 -0.00754 -0.00755 0.29721 D57 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D58 -0.38538 -0.00096 0.00000 0.00493 0.00487 -0.38051 D59 1.73116 -0.00013 0.00000 -0.01590 -0.01589 1.71527 D60 -1.94290 0.00008 0.00000 -0.00089 -0.00088 -1.94378 D61 0.43855 0.00125 0.00000 -0.00208 -0.00209 0.43646 D62 -1.12986 -0.00019 0.00000 0.00522 0.00522 -1.12464 D63 -1.51525 -0.00115 0.00000 0.01015 0.01010 -1.50515 D64 0.60129 -0.00032 0.00000 -0.01068 -0.01066 0.59062 D65 -3.07277 -0.00011 0.00000 0.00433 0.00434 -3.06843 D66 -0.69132 0.00106 0.00000 0.00314 0.00314 -0.68819 D67 1.63585 0.00006 0.00000 0.01035 0.01035 1.64620 D68 1.25046 -0.00089 0.00000 0.01528 0.01522 1.26569 D69 -2.91619 -0.00006 0.00000 -0.00555 -0.00554 -2.92172 D70 -0.30706 0.00015 0.00000 0.00946 0.00947 -0.29759 D71 2.07439 0.00131 0.00000 0.00827 0.00827 2.08265 Item Value Threshold Converged? Maximum Force 0.017091 0.000450 NO RMS Force 0.003515 0.000300 NO Maximum Displacement 0.071979 0.001800 NO RMS Displacement 0.019606 0.001200 NO Predicted change in Energy=-3.061143D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.093670 1.222369 -0.178487 2 6 0 1.416823 0.000037 0.413171 3 6 0 1.093795 -1.222490 -0.178178 4 6 0 -1.093777 -1.222502 -0.178185 5 6 0 -1.416826 0.000018 0.413166 6 6 0 -1.093685 1.222359 -0.178480 7 1 0 1.302093 2.148946 0.346515 8 1 0 1.603117 0.000175 1.486676 9 1 0 -1.603129 0.000147 1.486670 10 1 0 -1.103990 1.305357 -1.261052 11 1 0 -1.302116 2.148928 0.346531 12 1 0 1.103972 1.305355 -1.261059 13 1 0 1.302023 -2.148859 0.347285 14 1 0 1.104497 -1.305932 -1.260728 15 1 0 -1.104470 -1.305941 -1.260736 16 1 0 -1.301997 -2.148876 0.347273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395916 0.000000 3 C 2.444859 1.395928 0.000000 4 C 3.280598 2.854369 2.187572 0.000000 5 C 2.854257 2.833649 2.854370 1.395928 0.000000 6 C 2.187355 2.854255 3.280602 2.444861 1.395916 7 H 1.085178 2.153001 3.418373 4.169193 3.466245 8 H 2.127454 1.089550 2.127453 3.397049 3.205070 9 H 3.396954 3.205075 3.397051 2.127452 1.089550 10 H 2.451233 3.295661 3.520353 2.750050 2.145875 11 H 2.621821 3.466237 4.169193 3.418373 2.153000 12 H 1.085797 2.145874 2.750043 3.520338 3.295657 13 H 3.418337 2.152969 1.085187 2.621853 3.466144 14 H 2.750213 2.145936 1.085814 2.451789 3.296134 15 H 3.520716 3.296129 2.451788 1.085814 2.145937 16 H 4.169046 3.466145 2.621853 1.085187 2.152969 6 7 8 9 10 6 C 0.000000 7 H 2.621819 0.000000 8 H 3.396943 2.451082 0.000000 9 H 2.127454 3.789143 3.206246 0.000000 10 H 1.085797 3.014158 4.072092 3.082643 0.000000 11 H 1.085178 2.604209 3.789122 2.451078 1.826250 12 H 2.451237 1.826250 3.082643 4.072097 2.207962 13 H 4.169047 4.297805 2.450962 3.788975 4.506357 14 H 3.520727 3.815555 3.082656 4.072502 3.419977 15 H 2.750217 4.506778 4.072498 3.082656 2.611298 16 H 3.418338 5.025193 3.788977 2.450960 3.815448 11 12 13 14 15 11 H 0.000000 12 H 3.014170 0.000000 13 H 5.025188 3.815441 0.000000 14 H 4.506787 2.611287 1.826266 0.000000 15 H 3.815559 3.419955 3.014540 2.208967 0.000000 16 H 4.297804 4.506344 2.604020 3.014538 1.826266 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 1.093673 -1.222410 0.178387 2 6 0 1.416823 -0.000077 -0.413271 3 6 0 1.093793 1.222449 0.178078 4 6 0 -1.093780 1.222458 0.178086 5 6 0 -1.416826 -0.000063 -0.413266 6 6 0 -1.093683 -1.222403 0.178381 7 1 0 1.302097 -2.148986 -0.346614 8 1 0 1.603117 -0.000214 -1.486776 9 1 0 -1.603129 -0.000192 -1.486770 10 1 0 -1.103987 -1.305401 1.260952 11 1 0 -1.302112 -2.148973 -0.346631 12 1 0 1.103975 -1.305396 1.260959 13 1 0 1.302019 2.148819 -0.347384 14 1 0 1.104494 1.305892 1.260629 15 1 0 -1.104473 1.305897 1.260636 16 1 0 -1.302002 2.148831 -0.347372 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4260314 3.6229206 2.2998586 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6252106573 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4913536. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.492566697 A.U. after 12 cycles Convg = 0.4569D-08 -V/T = 2.0060 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 0.001571699 0.000363948 0.000084515 2 6 0.000941678 -0.000013128 -0.000000776 3 6 0.001576688 -0.000360002 0.000097483 4 6 -0.001576898 -0.000359993 0.000097334 5 6 -0.000941588 -0.000013173 -0.000000316 6 6 -0.001571773 0.000363796 0.000084204 7 1 0.000645682 0.000703301 0.000315413 8 1 0.000355926 0.000001387 0.000676727 9 1 -0.000355697 0.000001399 0.000676674 10 1 -0.000215518 0.000101895 -0.000745073 11 1 -0.000645837 0.000703348 0.000315367 12 1 0.000215630 0.000101944 -0.000745019 13 1 0.000651362 -0.000700782 0.000307608 14 1 0.000187393 -0.000096606 -0.000735821 15 1 -0.000187349 -0.000096575 -0.000735860 16 1 -0.000651396 -0.000700760 0.000307541 ------------------------------------------------------------------- Cartesian Forces: Max 0.001576898 RMS 0.000643091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001212705 RMS 0.000296256 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 --- -0.01511 0.00132 0.00514 0.00516 0.00676 Eigenvalues --- 0.01090 0.01204 0.01306 0.01488 0.01510 Eigenvalues --- 0.01551 0.01727 0.01742 0.01788 0.02415 Eigenvalues --- 0.02555 0.03436 0.04673 0.05868 0.06464 Eigenvalues --- 0.07832 0.07868 0.08433 0.09053 0.09131 Eigenvalues --- 0.09676 0.09763 0.10056 0.28436 0.28801 Eigenvalues --- 0.29085 0.29123 0.29646 0.29966 0.32493 Eigenvalues --- 0.33249 0.37546 0.37943 0.39471 0.40406 Eigenvalues --- 0.42232 0.55095 Eigenvectors required to have negative eigenvalues: R2 R10 R16 R14 R5 1 -0.33905 0.33900 0.23143 0.23143 -0.23116 R22 D59 D14 D51 D24 1 -0.23116 0.13395 -0.13395 0.13392 -0.13392 RFO step: Lambda0=1.518392321D-09 Lambda=-4.80057835D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01104749 RMS(Int)= 0.00008956 Iteration 2 RMS(Cart)= 0.00006991 RMS(Int)= 0.00006313 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63790 0.00121 0.00000 0.00025 0.00024 2.63814 R2 4.13350 0.00050 0.00000 0.08221 0.08219 4.21570 R3 2.05069 0.00046 0.00000 0.00190 0.00177 2.05246 R4 4.63216 0.00051 0.00000 0.05112 0.05111 4.68327 R5 4.95452 0.00071 0.00000 0.07743 0.07749 5.03202 R6 2.05186 0.00045 0.00000 0.00178 0.00174 2.05360 R7 2.63792 0.00120 0.00000 0.00026 0.00026 2.63818 R8 5.35482 0.00093 0.00000 0.04044 0.04051 5.39533 R9 2.05895 0.00073 0.00000 0.00229 0.00229 2.06124 R10 4.13391 0.00050 0.00000 0.08178 0.08177 4.21568 R11 2.05071 0.00046 0.00000 0.00189 0.00176 2.05247 R12 2.05189 0.00044 0.00000 0.00176 0.00173 2.05362 R13 4.63321 0.00049 0.00000 0.05031 0.05029 4.68350 R14 4.95458 0.00071 0.00000 0.07732 0.07739 5.03197 R15 2.63792 0.00120 0.00000 0.00026 0.00026 2.63818 R16 4.95458 0.00071 0.00000 0.07732 0.07739 5.03197 R17 4.63321 0.00049 0.00000 0.05031 0.05029 4.68350 R18 2.05189 0.00044 0.00000 0.00176 0.00173 2.05362 R19 2.05071 0.00046 0.00000 0.00189 0.00176 2.05247 R20 2.63790 0.00121 0.00000 0.00025 0.00024 2.63814 R21 2.05895 0.00073 0.00000 0.00229 0.00229 2.06124 R22 4.95452 0.00071 0.00000 0.07743 0.07750 5.03202 R23 2.05186 0.00045 0.00000 0.00178 0.00174 2.05360 R24 2.05069 0.00046 0.00000 0.00190 0.00177 2.05246 R25 4.63217 0.00051 0.00000 0.05112 0.05111 4.68327 A1 1.80441 -0.00003 0.00000 -0.00816 -0.00813 1.79627 A2 2.09226 0.00006 0.00000 0.00270 0.00266 2.09492 A3 2.00908 0.00002 0.00000 -0.00951 -0.00946 1.99962 A4 2.02208 0.00001 0.00000 -0.01058 -0.01056 2.01152 A5 2.07981 0.00007 0.00000 0.00401 0.00391 2.08373 A6 1.93580 -0.00003 0.00000 -0.00061 -0.00062 1.93518 A7 1.34578 -0.00005 0.00000 0.00733 0.00727 1.35305 A8 1.99904 -0.00008 0.00000 0.00329 0.00319 2.00223 A9 0.73358 0.00005 0.00000 -0.00928 -0.00923 0.72435 A10 1.12141 -0.00013 0.00000 -0.00781 -0.00779 1.11362 A11 1.75312 -0.00010 0.00000 -0.01419 -0.01421 1.73891 A12 2.13383 0.00013 0.00000 0.00753 0.00749 2.14132 A13 1.33718 0.00003 0.00000 0.00816 0.00813 1.34532 A14 2.04550 -0.00006 0.00000 0.00032 0.00019 2.04570 A15 1.33727 0.00002 0.00000 0.00808 0.00805 1.34532 A16 2.04549 -0.00006 0.00000 0.00034 0.00022 2.04570 A17 1.74262 0.00003 0.00000 0.00706 0.00708 1.74970 A18 1.80433 -0.00002 0.00000 -0.00808 -0.00805 1.79627 A19 2.09218 0.00007 0.00000 0.00277 0.00272 2.09491 A20 2.07987 0.00006 0.00000 0.00392 0.00382 2.08370 A21 2.00902 0.00001 0.00000 -0.00946 -0.00941 1.99961 A22 2.02194 0.00002 0.00000 -0.01045 -0.01043 2.01151 A23 1.99903 -0.00008 0.00000 0.00330 0.00319 2.00223 A24 1.93562 -0.00003 0.00000 -0.00044 -0.00046 1.93516 A25 1.34557 -0.00005 0.00000 0.00751 0.00745 1.35302 A26 1.12188 -0.00014 0.00000 -0.00813 -0.00812 1.11376 A27 1.75347 -0.00010 0.00000 -0.01442 -0.01443 1.73904 A28 0.73351 0.00005 0.00000 -0.00922 -0.00917 0.72434 A29 1.80433 -0.00002 0.00000 -0.00808 -0.00805 1.79627 A30 2.02194 0.00002 0.00000 -0.01045 -0.01043 2.01151 A31 2.00903 0.00001 0.00000 -0.00946 -0.00942 1.99961 A32 2.07987 0.00006 0.00000 0.00392 0.00382 2.08370 A33 2.09218 0.00007 0.00000 0.00277 0.00273 2.09491 A34 0.73351 0.00005 0.00000 -0.00922 -0.00917 0.72434 A35 1.75348 -0.00010 0.00000 -0.01442 -0.01444 1.73904 A36 1.34557 -0.00005 0.00000 0.00751 0.00745 1.35302 A37 1.12188 -0.00014 0.00000 -0.00813 -0.00812 1.11376 A38 1.93562 -0.00003 0.00000 -0.00044 -0.00045 1.93516 A39 1.99903 -0.00008 0.00000 0.00330 0.00319 2.00223 A40 1.33726 0.00002 0.00000 0.00808 0.00805 1.34532 A41 1.33718 0.00003 0.00000 0.00816 0.00814 1.34532 A42 1.74263 0.00003 0.00000 0.00706 0.00708 1.74971 A43 2.13383 0.00013 0.00000 0.00753 0.00749 2.14132 A44 2.04549 -0.00006 0.00000 0.00035 0.00022 2.04570 A45 2.04550 -0.00006 0.00000 0.00032 0.00020 2.04570 A46 1.80441 -0.00003 0.00000 -0.00816 -0.00814 1.79628 A47 2.02209 0.00001 0.00000 -0.01059 -0.01057 2.01152 A48 2.07981 0.00007 0.00000 0.00401 0.00391 2.08373 A49 2.09226 0.00006 0.00000 0.00271 0.00266 2.09492 A50 2.00907 0.00002 0.00000 -0.00950 -0.00946 1.99962 A51 1.75311 -0.00010 0.00000 -0.01418 -0.01420 1.73891 A52 1.34578 -0.00005 0.00000 0.00733 0.00727 1.35305 A53 0.73358 0.00005 0.00000 -0.00928 -0.00923 0.72435 A54 1.99904 -0.00008 0.00000 0.00329 0.00319 2.00223 A55 1.12141 -0.00013 0.00000 -0.00781 -0.00779 1.11362 A56 1.93581 -0.00003 0.00000 -0.00062 -0.00063 1.93518 D1 1.12466 -0.00002 0.00000 0.01296 0.01298 1.13764 D2 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.64618 -0.00006 0.00000 -0.01206 -0.01208 -1.65827 D4 3.06844 -0.00002 0.00000 0.00938 0.00942 3.07786 D5 1.94379 0.00000 0.00000 -0.00359 -0.00357 1.94022 D6 0.29760 -0.00006 0.00000 -0.01564 -0.01565 0.28195 D7 0.68820 -0.00007 0.00000 0.01955 0.01952 0.70773 D8 -0.43645 -0.00004 0.00000 0.00658 0.00653 -0.42991 D9 -2.08264 -0.00010 0.00000 -0.00547 -0.00554 -2.08818 D10 1.50517 0.00000 0.00000 0.00497 0.00513 1.51030 D11 0.38052 0.00002 0.00000 -0.00800 -0.00786 0.37266 D12 -1.26567 -0.00004 0.00000 -0.02006 -0.01993 -1.28560 D13 -0.59061 0.00006 0.00000 0.03175 0.03177 -0.55884 D14 -1.71526 0.00009 0.00000 0.01878 0.01878 -1.69648 D15 2.92173 0.00003 0.00000 0.00673 0.00670 2.92843 D16 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D17 -1.12461 0.00002 0.00000 -0.01301 -0.01303 -1.13764 D18 -3.06806 0.00002 0.00000 -0.00973 -0.00977 -3.07782 D19 0.59106 -0.00007 0.00000 -0.03206 -0.03207 0.55898 D20 -0.68831 0.00007 0.00000 -0.01946 -0.01944 -0.70775 D21 -1.50516 0.00000 0.00000 -0.00499 -0.00515 -1.51031 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.94345 0.00000 0.00000 0.00328 0.00326 -1.94018 D24 1.71567 -0.00009 0.00000 -0.01905 -0.01905 1.69662 D25 0.43630 0.00004 0.00000 -0.00646 -0.00641 0.42989 D26 -0.38055 -0.00002 0.00000 0.00802 0.00788 -0.37267 D27 1.64624 0.00006 0.00000 0.01201 0.01203 1.65827 D28 -0.29722 0.00005 0.00000 0.01529 0.01530 -0.28192 D29 -2.92128 -0.00004 0.00000 -0.00704 -0.00701 -2.92829 D30 2.08254 0.00010 0.00000 0.00555 0.00562 2.08816 D31 1.26568 0.00004 0.00000 0.02003 0.01991 1.28559 D32 2.24026 0.00013 0.00000 0.00060 0.00068 2.24094 D33 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D34 -2.02147 0.00006 0.00000 0.00031 0.00035 -2.02112 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.24027 -0.00013 0.00000 -0.00059 -0.00067 -2.24094 D37 2.02145 -0.00006 0.00000 -0.00029 -0.00033 2.02112 D38 -2.02146 0.00006 0.00000 0.00029 0.00033 -2.02112 D39 2.02146 -0.00006 0.00000 -0.00030 -0.00034 2.02112 D40 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.12461 -0.00002 0.00000 0.01301 0.01303 1.13764 D44 -1.64624 -0.00006 0.00000 -0.01201 -0.01203 -1.65827 D45 0.38056 0.00002 0.00000 -0.00803 -0.00788 0.37267 D46 1.50516 0.00000 0.00000 0.00499 0.00515 1.51031 D47 -1.26568 -0.00004 0.00000 -0.02003 -0.01991 -1.28559 D48 -0.43630 -0.00004 0.00000 0.00645 0.00641 -0.42989 D49 0.68831 -0.00007 0.00000 0.01946 0.01944 0.70775 D50 -2.08254 -0.00010 0.00000 -0.00555 -0.00562 -2.08816 D51 -1.71567 0.00009 0.00000 0.01905 0.01904 -1.69662 D52 -0.59106 0.00007 0.00000 0.03206 0.03208 -0.55898 D53 2.92128 0.00004 0.00000 0.00704 0.00701 2.92829 D54 1.94345 0.00000 0.00000 -0.00328 -0.00327 1.94019 D55 3.06806 -0.00002 0.00000 0.00973 0.00977 3.07782 D56 0.29721 -0.00005 0.00000 -0.01529 -0.01530 0.28192 D57 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.38051 -0.00002 0.00000 0.00799 0.00784 -0.37266 D59 1.71527 -0.00009 0.00000 -0.01879 -0.01879 1.69648 D60 -1.94378 0.00000 0.00000 0.00358 0.00357 -1.94022 D61 0.43646 0.00004 0.00000 -0.00660 -0.00655 0.42991 D62 -1.12464 0.00002 0.00000 -0.01297 -0.01300 -1.13764 D63 -1.50515 0.00000 0.00000 -0.00498 -0.00515 -1.51030 D64 0.59062 -0.00006 0.00000 -0.03176 -0.03178 0.55884 D65 -3.06843 0.00002 0.00000 -0.00939 -0.00943 -3.07786 D66 -0.68819 0.00007 0.00000 -0.01957 -0.01954 -0.70773 D67 1.64620 0.00006 0.00000 0.01205 0.01207 1.65827 D68 1.26569 0.00004 0.00000 0.02004 0.01992 1.28561 D69 -2.92172 -0.00003 0.00000 -0.00674 -0.00671 -2.92843 D70 -0.29759 0.00006 0.00000 0.01563 0.01564 -0.28195 D71 2.08265 0.00010 0.00000 0.00545 0.00553 2.08818 Item Value Threshold Converged? Maximum Force 0.001213 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.043083 0.001800 NO RMS Displacement 0.011060 0.001200 NO Predicted change in Energy=-2.555767D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.115418 1.224986 -0.178597 2 6 0 1.427542 0.000028 0.413855 3 6 0 1.115429 -1.225136 -0.178218 4 6 0 -1.115413 -1.225149 -0.178221 5 6 0 -1.427543 0.000010 0.413852 6 6 0 -1.115432 1.224972 -0.178598 7 1 0 1.324819 2.152059 0.347079 8 1 0 1.621648 0.000201 1.487209 9 1 0 -1.621653 0.000180 1.487205 10 1 0 -1.111895 1.307781 -1.262153 11 1 0 -1.324846 2.152042 0.347079 12 1 0 1.111881 1.307793 -1.262152 13 1 0 1.324822 -2.152033 0.347780 14 1 0 1.112031 -1.308292 -1.261756 15 1 0 -1.112010 -1.308305 -1.261759 16 1 0 -1.324796 -2.152049 0.347776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396045 0.000000 3 C 2.450121 1.396063 0.000000 4 C 3.313573 2.884135 2.230843 0.000000 5 C 2.884131 2.855085 2.884136 1.396063 0.000000 6 C 2.230850 2.884130 3.313574 2.450121 1.396045 7 H 1.086117 2.155515 3.424211 4.199548 3.494462 8 H 2.128679 1.090763 2.128697 3.430254 3.232593 9 H 3.430248 3.232595 3.430255 2.128697 1.090763 10 H 2.478280 3.311791 3.542817 2.755114 2.149160 11 H 2.662828 3.494462 4.199549 3.424211 2.155515 12 H 1.086720 2.149160 2.755114 3.542816 3.311791 13 H 3.424204 2.155524 1.086120 2.662806 3.494448 14 H 2.755130 2.149168 1.086730 2.478401 3.311911 15 H 3.542914 3.311910 2.478400 1.086730 2.149168 16 H 4.199533 3.494448 2.662806 1.086120 2.155524 6 7 8 9 10 6 C 0.000000 7 H 2.662828 0.000000 8 H 3.430245 2.453262 0.000000 9 H 2.128679 3.822586 3.243300 0.000000 10 H 1.086720 3.039738 4.091578 3.086850 0.000000 11 H 1.086117 2.649665 3.822583 2.453262 1.829686 12 H 2.478281 1.829686 3.086850 4.091579 2.223776 13 H 4.199533 4.304092 2.453266 3.822567 4.527669 14 H 3.542916 3.821997 3.086855 4.091688 3.433611 15 H 2.755131 4.527761 4.091687 3.086855 2.616086 16 H 3.424204 5.054286 3.822567 2.453265 3.821992 11 12 13 14 15 11 H 0.000000 12 H 3.039740 0.000000 13 H 5.054285 3.821992 0.000000 14 H 4.527763 2.616085 1.829696 0.000000 15 H 3.821997 3.433608 3.039843 2.224041 0.000000 16 H 4.304092 4.527667 2.649618 3.039843 1.829696 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 1.115424 -1.225031 0.178613 2 6 0 1.427542 -0.000072 -0.413839 3 6 0 1.115423 1.225091 0.178234 4 6 0 -1.115420 1.225092 0.178237 5 6 0 -1.427543 -0.000069 -0.413836 6 6 0 -1.115426 -1.225029 0.178614 7 1 0 1.324830 -2.152103 -0.347063 8 1 0 1.621648 -0.000244 -1.487192 9 1 0 -1.621653 -0.000240 -1.487188 10 1 0 -1.111888 -1.307838 1.262169 11 1 0 -1.324834 -2.152101 -0.347062 12 1 0 1.111888 -1.307838 1.262168 13 1 0 1.324810 2.151989 -0.347764 14 1 0 1.112024 1.308247 1.261773 15 1 0 -1.112018 1.308248 1.261776 16 1 0 -1.324807 2.151991 -0.347760 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4098507 3.5344307 2.2602469 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4324765408 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4913536. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.492875196 A.U. after 11 cycles Convg = 0.6162D-08 -V/T = 2.0062 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 0.000657135 -0.000207925 -0.000008939 2 6 0.000048025 -0.000004069 -0.000013491 3 6 0.000651429 0.000211181 -0.000010221 4 6 -0.000651471 0.000211136 -0.000010249 5 6 -0.000047977 -0.000004027 -0.000013455 6 6 -0.000657161 -0.000207989 -0.000009001 7 1 0.000179652 0.000013157 0.000012114 8 1 0.000041382 -0.000000373 -0.000136662 9 1 -0.000041350 -0.000000354 -0.000136643 10 1 -0.000086957 -0.000011015 0.000070777 11 1 -0.000179667 0.000013133 0.000012110 12 1 0.000086971 -0.000011034 0.000070792 13 1 0.000180272 -0.000011338 0.000010111 14 1 0.000080504 0.000010428 0.000076332 15 1 -0.000080509 0.000010437 0.000076328 16 1 -0.000180280 -0.000011349 0.000010098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000657161 RMS 0.000209918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000239303 RMS 0.000068050 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.01510 0.00132 0.00399 0.00514 0.00659 Eigenvalues --- 0.01090 0.01204 0.01300 0.01488 0.01510 Eigenvalues --- 0.01551 0.01727 0.01741 0.01758 0.02377 Eigenvalues --- 0.02555 0.03435 0.04672 0.05864 0.06462 Eigenvalues --- 0.07831 0.07866 0.08430 0.09049 0.09128 Eigenvalues --- 0.09674 0.09762 0.10053 0.28431 0.28796 Eigenvalues --- 0.29077 0.29120 0.29634 0.29959 0.32486 Eigenvalues --- 0.33239 0.37545 0.37939 0.39467 0.40403 Eigenvalues --- 0.42228 0.55047 Eigenvectors required to have negative eigenvalues: R2 R10 R16 R14 R5 1 0.33898 -0.33876 -0.23197 -0.23196 0.23184 R22 D59 D14 D51 D24 1 0.23184 -0.13435 0.13434 -0.13429 0.13429 RFO step: Lambda0=1.216209165D-10 Lambda=-7.18446572D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00510864 RMS(Int)= 0.00002396 Iteration 2 RMS(Cart)= 0.00001893 RMS(Int)= 0.00001667 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63814 -0.00023 0.00000 -0.00164 -0.00164 2.63650 R2 4.21570 0.00024 0.00000 0.04074 0.04073 4.25643 R3 2.05246 -0.00003 0.00000 -0.00012 -0.00015 2.05231 R4 4.68327 0.00012 0.00000 0.02589 0.02589 4.70916 R5 5.03202 0.00020 0.00000 0.03701 0.03702 5.06904 R6 2.05360 -0.00010 0.00000 -0.00043 -0.00044 2.05316 R7 2.63818 -0.00023 0.00000 -0.00167 -0.00167 2.63650 R8 5.39533 0.00021 0.00000 0.01510 0.01512 5.41045 R9 2.06124 -0.00013 0.00000 -0.00034 -0.00034 2.06090 R10 4.21568 0.00024 0.00000 0.04074 0.04074 4.25642 R11 2.05247 -0.00004 0.00000 -0.00013 -0.00016 2.05231 R12 2.05362 -0.00010 0.00000 -0.00044 -0.00046 2.05317 R13 4.68350 0.00012 0.00000 0.02569 0.02569 4.70919 R14 5.03197 0.00019 0.00000 0.03704 0.03705 5.06902 R15 2.63818 -0.00023 0.00000 -0.00167 -0.00167 2.63650 R16 5.03197 0.00019 0.00000 0.03704 0.03705 5.06902 R17 4.68350 0.00012 0.00000 0.02568 0.02569 4.70919 R18 2.05362 -0.00010 0.00000 -0.00044 -0.00046 2.05317 R19 2.05247 -0.00004 0.00000 -0.00013 -0.00016 2.05231 R20 2.63814 -0.00023 0.00000 -0.00164 -0.00164 2.63650 R21 2.06124 -0.00013 0.00000 -0.00034 -0.00034 2.06090 R22 5.03202 0.00020 0.00000 0.03701 0.03702 5.06904 R23 2.05360 -0.00010 0.00000 -0.00043 -0.00044 2.05316 R24 2.05246 -0.00003 0.00000 -0.00012 -0.00015 2.05231 R25 4.68327 0.00012 0.00000 0.02589 0.02589 4.70917 A1 1.79627 0.00001 0.00000 -0.00484 -0.00484 1.79144 A2 2.09492 -0.00001 0.00000 0.00134 0.00132 2.09624 A3 1.99962 -0.00001 0.00000 -0.00552 -0.00551 1.99410 A4 2.01152 0.00000 0.00000 -0.00618 -0.00618 2.00534 A5 2.08373 -0.00001 0.00000 0.00190 0.00188 2.08561 A6 1.93518 -0.00001 0.00000 -0.00073 -0.00073 1.93444 A7 1.35305 0.00002 0.00000 0.00307 0.00306 1.35611 A8 2.00223 0.00003 0.00000 0.00188 0.00185 2.00408 A9 0.72435 -0.00005 0.00000 -0.00477 -0.00476 0.71959 A10 1.11362 0.00001 0.00000 -0.00289 -0.00289 1.11073 A11 1.73891 -0.00003 0.00000 -0.00633 -0.00634 1.73258 A12 2.14132 -0.00003 0.00000 0.00311 0.00309 2.14441 A13 1.34532 -0.00001 0.00000 0.00484 0.00484 1.35016 A14 2.04570 0.00002 0.00000 0.00046 0.00043 2.04613 A15 1.34532 -0.00001 0.00000 0.00484 0.00484 1.35015 A16 2.04570 0.00002 0.00000 0.00045 0.00042 2.04613 A17 1.74970 0.00002 0.00000 0.00220 0.00220 1.75190 A18 1.79627 0.00001 0.00000 -0.00484 -0.00484 1.79144 A19 2.09491 -0.00001 0.00000 0.00135 0.00134 2.09624 A20 2.08370 0.00000 0.00000 0.00193 0.00190 2.08560 A21 1.99961 -0.00001 0.00000 -0.00552 -0.00551 1.99410 A22 2.01151 0.00000 0.00000 -0.00618 -0.00617 2.00534 A23 2.00223 0.00003 0.00000 0.00188 0.00185 2.00407 A24 1.93516 -0.00001 0.00000 -0.00072 -0.00072 1.93444 A25 1.35302 0.00002 0.00000 0.00309 0.00308 1.35611 A26 1.11376 0.00001 0.00000 -0.00302 -0.00302 1.11074 A27 1.73904 -0.00003 0.00000 -0.00645 -0.00645 1.73259 A28 0.72434 -0.00005 0.00000 -0.00477 -0.00475 0.71959 A29 1.79627 0.00001 0.00000 -0.00484 -0.00484 1.79144 A30 2.01151 0.00000 0.00000 -0.00618 -0.00617 2.00534 A31 1.99961 -0.00001 0.00000 -0.00552 -0.00551 1.99410 A32 2.08370 0.00000 0.00000 0.00193 0.00190 2.08560 A33 2.09491 -0.00001 0.00000 0.00135 0.00134 2.09624 A34 0.72434 -0.00005 0.00000 -0.00477 -0.00475 0.71959 A35 1.73904 -0.00003 0.00000 -0.00644 -0.00645 1.73259 A36 1.35302 0.00002 0.00000 0.00309 0.00308 1.35610 A37 1.11376 0.00001 0.00000 -0.00302 -0.00302 1.11074 A38 1.93516 -0.00001 0.00000 -0.00072 -0.00072 1.93444 A39 2.00223 0.00003 0.00000 0.00188 0.00185 2.00407 A40 1.34532 -0.00001 0.00000 0.00484 0.00484 1.35015 A41 1.34532 -0.00001 0.00000 0.00484 0.00484 1.35016 A42 1.74971 0.00002 0.00000 0.00219 0.00220 1.75190 A43 2.14132 -0.00003 0.00000 0.00311 0.00309 2.14441 A44 2.04570 0.00002 0.00000 0.00045 0.00042 2.04613 A45 2.04570 0.00002 0.00000 0.00046 0.00043 2.04613 A46 1.79628 0.00001 0.00000 -0.00484 -0.00484 1.79144 A47 2.01152 0.00000 0.00000 -0.00618 -0.00618 2.00534 A48 2.08373 -0.00001 0.00000 0.00190 0.00188 2.08561 A49 2.09492 -0.00001 0.00000 0.00134 0.00132 2.09624 A50 1.99962 -0.00001 0.00000 -0.00552 -0.00552 1.99410 A51 1.73891 -0.00003 0.00000 -0.00633 -0.00634 1.73257 A52 1.35305 0.00002 0.00000 0.00307 0.00306 1.35611 A53 0.72435 -0.00005 0.00000 -0.00477 -0.00476 0.71959 A54 2.00223 0.00003 0.00000 0.00188 0.00185 2.00408 A55 1.11362 0.00001 0.00000 -0.00289 -0.00289 1.11072 A56 1.93518 -0.00001 0.00000 -0.00073 -0.00073 1.93445 D1 1.13764 -0.00001 0.00000 0.00856 0.00857 1.14621 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.65827 -0.00002 0.00000 -0.00482 -0.00482 -1.66309 D4 3.07786 -0.00001 0.00000 0.00557 0.00558 3.08344 D5 1.94022 0.00000 0.00000 -0.00299 -0.00299 1.93723 D6 0.28195 -0.00002 0.00000 -0.00781 -0.00781 0.27414 D7 0.70773 0.00002 0.00000 0.01232 0.01230 0.72003 D8 -0.42991 0.00003 0.00000 0.00375 0.00374 -0.42618 D9 -2.08818 0.00002 0.00000 -0.00107 -0.00109 -2.08927 D10 1.51030 -0.00003 0.00000 0.00468 0.00472 1.51502 D11 0.37266 -0.00002 0.00000 -0.00389 -0.00385 0.36881 D12 -1.28560 -0.00004 0.00000 -0.00871 -0.00868 -1.29428 D13 -0.55884 0.00001 0.00000 0.01764 0.01765 -0.54119 D14 -1.69648 0.00003 0.00000 0.00908 0.00908 -1.68740 D15 2.92843 0.00001 0.00000 0.00426 0.00426 2.93269 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.13764 0.00001 0.00000 -0.00856 -0.00857 -1.14621 D18 -3.07782 0.00001 0.00000 -0.00560 -0.00561 -3.08343 D19 0.55898 -0.00001 0.00000 -0.01776 -0.01777 0.54121 D20 -0.70775 -0.00002 0.00000 -0.01230 -0.01229 -0.72003 D21 -1.51031 0.00003 0.00000 -0.00467 -0.00471 -1.51502 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.94018 0.00000 0.00000 0.00297 0.00296 -1.93722 D24 1.69662 -0.00003 0.00000 -0.00920 -0.00920 1.68742 D25 0.42989 -0.00003 0.00000 -0.00373 -0.00372 0.42618 D26 -0.37267 0.00002 0.00000 0.00390 0.00386 -0.36881 D27 1.65827 0.00002 0.00000 0.00482 0.00483 1.66309 D28 -0.28192 0.00002 0.00000 0.00779 0.00779 -0.27413 D29 -2.92829 -0.00001 0.00000 -0.00438 -0.00438 -2.93267 D30 2.08816 -0.00002 0.00000 0.00109 0.00111 2.08927 D31 1.28559 0.00004 0.00000 0.00872 0.00869 1.29428 D32 2.24094 -0.00003 0.00000 -0.00107 -0.00105 2.23990 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.02112 -0.00001 0.00000 -0.00054 -0.00053 -2.02165 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.24094 0.00003 0.00000 0.00107 0.00105 -2.23990 D37 2.02112 0.00001 0.00000 0.00053 0.00052 2.02164 D38 -2.02112 -0.00001 0.00000 -0.00053 -0.00052 -2.02164 D39 2.02112 0.00001 0.00000 0.00054 0.00053 2.02164 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.13764 -0.00001 0.00000 0.00856 0.00857 1.14621 D44 -1.65827 -0.00002 0.00000 -0.00482 -0.00482 -1.66309 D45 0.37267 -0.00002 0.00000 -0.00390 -0.00386 0.36881 D46 1.51031 -0.00003 0.00000 0.00467 0.00471 1.51502 D47 -1.28559 -0.00004 0.00000 -0.00872 -0.00868 -1.29428 D48 -0.42989 0.00003 0.00000 0.00373 0.00372 -0.42617 D49 0.70775 0.00002 0.00000 0.01230 0.01229 0.72003 D50 -2.08816 0.00002 0.00000 -0.00108 -0.00111 -2.08927 D51 -1.69662 0.00003 0.00000 0.00920 0.00920 -1.68742 D52 -0.55898 0.00001 0.00000 0.01777 0.01777 -0.54121 D53 2.92829 0.00001 0.00000 0.00438 0.00438 2.93267 D54 1.94019 0.00000 0.00000 -0.00297 -0.00296 1.93722 D55 3.07782 -0.00001 0.00000 0.00560 0.00561 3.08343 D56 0.28192 -0.00002 0.00000 -0.00778 -0.00779 0.27413 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.37266 0.00002 0.00000 0.00389 0.00385 -0.36881 D59 1.69648 -0.00003 0.00000 -0.00908 -0.00908 1.68740 D60 -1.94022 0.00000 0.00000 0.00299 0.00299 -1.93723 D61 0.42991 -0.00003 0.00000 -0.00375 -0.00374 0.42618 D62 -1.13764 0.00001 0.00000 -0.00856 -0.00857 -1.14621 D63 -1.51030 0.00003 0.00000 -0.00468 -0.00472 -1.51502 D64 0.55884 -0.00001 0.00000 -0.01764 -0.01765 0.54119 D65 -3.07786 0.00001 0.00000 -0.00557 -0.00558 -3.08344 D66 -0.70773 -0.00002 0.00000 -0.01232 -0.01231 -0.72003 D67 1.65827 0.00002 0.00000 0.00482 0.00482 1.66309 D68 1.28561 0.00004 0.00000 0.00871 0.00867 1.29428 D69 -2.92843 -0.00001 0.00000 -0.00426 -0.00426 -2.93269 D70 -0.28195 0.00002 0.00000 0.00781 0.00781 -0.27413 D71 2.08818 -0.00002 0.00000 0.00106 0.00109 2.08927 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.020369 0.001800 NO RMS Displacement 0.005112 0.001200 NO Predicted change in Energy=-3.650337D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.126195 1.225251 -0.178802 2 6 0 1.431543 0.000025 0.414576 3 6 0 1.126208 -1.225397 -0.178410 4 6 0 -1.126192 -1.225410 -0.178414 5 6 0 -1.431543 0.000007 0.414572 6 6 0 -1.126210 1.225237 -0.178803 7 1 0 1.335426 2.152286 0.346847 8 1 0 1.627973 0.000197 1.487321 9 1 0 -1.627977 0.000175 1.487317 10 1 0 -1.116486 1.307310 -1.262142 11 1 0 -1.335453 2.152269 0.346846 12 1 0 1.116472 1.307321 -1.262141 13 1 0 1.335445 -2.152260 0.347537 14 1 0 1.116504 -1.307816 -1.261725 15 1 0 -1.116484 -1.307828 -1.261729 16 1 0 -1.335420 -2.152277 0.347532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395175 0.000000 3 C 2.450648 1.395177 0.000000 4 C 3.328511 2.897470 2.252400 0.000000 5 C 2.897472 2.863086 2.897470 1.395177 0.000000 6 C 2.252404 2.897471 3.328512 2.450648 1.395175 7 H 1.086038 2.155471 3.424676 4.212398 3.506140 8 H 2.128028 1.090581 2.128030 3.444156 3.242134 9 H 3.444158 3.242134 3.444156 2.128029 1.090581 10 H 2.491983 3.318558 3.552288 2.754856 2.149343 11 H 2.682420 3.506139 4.212398 3.424676 2.155471 12 H 1.086487 2.149342 2.754855 3.552286 3.318557 13 H 3.424676 2.155472 1.086038 2.682412 3.506134 14 H 2.754859 2.149345 1.086489 2.491995 3.318572 15 H 3.552299 3.318571 2.491995 1.086489 2.149344 16 H 4.212395 3.506135 2.682412 1.086038 2.155472 6 7 8 9 10 6 C 0.000000 7 H 2.682420 0.000000 8 H 3.444157 2.453111 0.000000 9 H 2.128028 3.835885 3.255950 0.000000 10 H 1.086487 3.052000 4.098799 3.087030 0.000000 11 H 1.086038 2.670879 3.835883 2.453111 1.830505 12 H 2.491983 1.830505 3.087030 4.098799 2.232958 13 H 4.212395 4.304547 2.453111 3.835876 4.535599 14 H 3.552301 3.822007 3.087030 4.098810 3.438768 15 H 2.754858 4.535611 4.098811 3.087030 2.615138 16 H 3.424676 5.065835 3.835878 2.453111 3.822005 11 12 13 14 15 11 H 0.000000 12 H 3.052002 0.000000 13 H 5.065834 3.822005 0.000000 14 H 4.535613 2.615137 1.830505 0.000000 15 H 3.822007 3.438764 3.052009 2.232987 0.000000 16 H 4.304547 4.535597 2.670865 3.052008 1.830505 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 1.126202 -1.225295 0.178888 2 6 0 1.431543 -0.000068 -0.414489 3 6 0 1.126201 1.225352 0.178497 4 6 0 -1.126199 1.225353 0.178501 5 6 0 -1.431544 -0.000066 -0.414486 6 6 0 -1.126202 -1.225295 0.178889 7 1 0 1.335439 -2.152329 -0.346760 8 1 0 1.627973 -0.000238 -1.487235 9 1 0 -1.627977 -0.000236 -1.487231 10 1 0 -1.116478 -1.307367 1.262229 11 1 0 -1.335441 -2.152328 -0.346760 12 1 0 1.116480 -1.307366 1.262228 13 1 0 1.335433 2.152217 -0.347451 14 1 0 1.116496 1.307771 1.261812 15 1 0 -1.116491 1.307771 1.261815 16 1 0 -1.335432 2.152219 -0.347445 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4080303 3.4941694 2.2435895 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9782285358 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4913536. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.492914205 A.U. after 11 cycles Convg = 0.6116D-08 -V/T = 2.0062 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 0.000034281 -0.000024492 -0.000015739 2 6 0.000058365 -0.000000699 0.000043554 3 6 0.000032832 0.000025192 -0.000016613 4 6 -0.000032828 0.000025183 -0.000016619 5 6 -0.000058361 -0.000000694 0.000043550 6 6 -0.000034284 -0.000024468 -0.000015744 7 1 0.000028203 0.000013193 0.000010756 8 1 -0.000003625 0.000000078 -0.000027812 9 1 0.000003625 0.000000079 -0.000027804 10 1 -0.000020739 -0.000002962 -0.000002960 11 1 -0.000028201 0.000013197 0.000010743 12 1 0.000020735 -0.000002946 -0.000002961 13 1 0.000028609 -0.000013232 0.000010846 14 1 0.000020155 0.000002906 -0.000002026 15 1 -0.000020157 0.000002898 -0.000002025 16 1 -0.000028609 -0.000013233 0.000010854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058365 RMS 0.000023419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035905 RMS 0.000007670 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01510 0.00132 0.00376 0.00514 0.00658 Eigenvalues --- 0.01090 0.01203 0.01298 0.01488 0.01510 Eigenvalues --- 0.01551 0.01726 0.01741 0.01746 0.02373 Eigenvalues --- 0.02554 0.03434 0.04671 0.05860 0.06456 Eigenvalues --- 0.07830 0.07863 0.08426 0.09045 0.09124 Eigenvalues --- 0.09671 0.09760 0.10047 0.28428 0.28793 Eigenvalues --- 0.29072 0.29116 0.29628 0.29955 0.32482 Eigenvalues --- 0.33233 0.37545 0.37933 0.39465 0.40400 Eigenvalues --- 0.42226 0.55043 Eigenvectors required to have negative eigenvalues: R2 R10 R16 R14 R5 1 0.33881 -0.33849 -0.23220 -0.23220 0.23216 R22 D59 D14 D51 D24 1 0.23216 -0.13457 0.13457 -0.13450 0.13450 RFO step: Lambda0=8.423308925D-12 Lambda=-7.38796637D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055410 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63650 -0.00001 0.00000 -0.00009 -0.00009 2.63641 R2 4.25643 0.00002 0.00000 0.00397 0.00397 4.26040 R3 2.05231 0.00001 0.00000 0.00004 0.00004 2.05235 R4 4.70916 0.00002 0.00000 0.00286 0.00286 4.71203 R5 5.06904 0.00002 0.00000 0.00385 0.00385 5.07289 R6 2.05316 0.00000 0.00000 -0.00001 -0.00002 2.05315 R7 2.63650 -0.00001 0.00000 -0.00010 -0.00010 2.63641 R8 5.41045 0.00004 0.00000 0.00190 0.00190 5.41235 R9 2.06090 -0.00003 0.00000 -0.00009 -0.00009 2.06081 R10 4.25642 0.00002 0.00000 0.00398 0.00398 4.26040 R11 2.05231 0.00001 0.00000 0.00004 0.00004 2.05235 R12 2.05317 0.00000 0.00000 -0.00002 -0.00002 2.05315 R13 4.70919 0.00002 0.00000 0.00284 0.00285 4.71203 R14 5.06902 0.00002 0.00000 0.00387 0.00387 5.07289 R15 2.63650 -0.00001 0.00000 -0.00010 -0.00010 2.63641 R16 5.06902 0.00002 0.00000 0.00387 0.00387 5.07289 R17 4.70919 0.00002 0.00000 0.00285 0.00285 4.71203 R18 2.05317 0.00000 0.00000 -0.00002 -0.00002 2.05315 R19 2.05231 0.00001 0.00000 0.00004 0.00004 2.05235 R20 2.63650 -0.00001 0.00000 -0.00009 -0.00009 2.63641 R21 2.06090 -0.00003 0.00000 -0.00009 -0.00009 2.06081 R22 5.06904 0.00002 0.00000 0.00385 0.00385 5.07289 R23 2.05316 0.00000 0.00000 -0.00001 -0.00002 2.05315 R24 2.05231 0.00001 0.00000 0.00004 0.00004 2.05235 R25 4.70917 0.00002 0.00000 0.00286 0.00286 4.71203 A1 1.79144 0.00000 0.00000 -0.00039 -0.00039 1.79104 A2 2.09624 0.00000 0.00000 0.00006 0.00006 2.09630 A3 1.99410 0.00000 0.00000 -0.00049 -0.00049 1.99361 A4 2.00534 0.00000 0.00000 -0.00054 -0.00054 2.00481 A5 2.08561 0.00000 0.00000 0.00009 0.00009 2.08570 A6 1.93444 0.00000 0.00000 0.00004 0.00004 1.93449 A7 1.35611 0.00000 0.00000 0.00044 0.00044 1.35655 A8 2.00408 0.00000 0.00000 0.00016 0.00016 2.00423 A9 0.71959 0.00000 0.00000 -0.00049 -0.00049 0.71909 A10 1.11073 0.00000 0.00000 -0.00008 -0.00008 1.11065 A11 1.73258 0.00000 0.00000 -0.00045 -0.00045 1.73212 A12 2.14441 -0.00001 0.00000 0.00012 0.00012 2.14454 A13 1.35016 0.00000 0.00000 0.00039 0.00039 1.35055 A14 2.04613 0.00001 0.00000 0.00009 0.00009 2.04622 A15 1.35015 0.00000 0.00000 0.00040 0.00040 1.35055 A16 2.04613 0.00001 0.00000 0.00009 0.00009 2.04622 A17 1.75190 0.00000 0.00000 0.00014 0.00014 1.75204 A18 1.79144 0.00000 0.00000 -0.00040 -0.00040 1.79104 A19 2.09624 0.00000 0.00000 0.00006 0.00006 2.09630 A20 2.08560 0.00000 0.00000 0.00010 0.00010 2.08570 A21 1.99410 0.00000 0.00000 -0.00049 -0.00049 1.99361 A22 2.00534 0.00000 0.00000 -0.00054 -0.00054 2.00480 A23 2.00407 0.00000 0.00000 0.00016 0.00016 2.00423 A24 1.93444 0.00000 0.00000 0.00004 0.00004 1.93449 A25 1.35611 0.00000 0.00000 0.00044 0.00044 1.35655 A26 1.11074 0.00000 0.00000 -0.00009 -0.00009 1.11065 A27 1.73259 0.00000 0.00000 -0.00047 -0.00047 1.73213 A28 0.71959 0.00000 0.00000 -0.00049 -0.00049 0.71909 A29 1.79144 0.00000 0.00000 -0.00040 -0.00040 1.79104 A30 2.00534 0.00000 0.00000 -0.00054 -0.00054 2.00480 A31 1.99410 0.00000 0.00000 -0.00049 -0.00049 1.99361 A32 2.08560 0.00000 0.00000 0.00010 0.00010 2.08570 A33 2.09624 0.00000 0.00000 0.00006 0.00006 2.09630 A34 0.71959 0.00000 0.00000 -0.00049 -0.00049 0.71909 A35 1.73259 0.00000 0.00000 -0.00047 -0.00047 1.73212 A36 1.35610 0.00000 0.00000 0.00044 0.00044 1.35655 A37 1.11074 0.00000 0.00000 -0.00010 -0.00010 1.11065 A38 1.93444 0.00000 0.00000 0.00005 0.00005 1.93449 A39 2.00407 0.00000 0.00000 0.00016 0.00016 2.00423 A40 1.35015 0.00000 0.00000 0.00040 0.00040 1.35055 A41 1.35016 0.00000 0.00000 0.00039 0.00039 1.35055 A42 1.75190 0.00000 0.00000 0.00014 0.00014 1.75204 A43 2.14441 -0.00001 0.00000 0.00012 0.00012 2.14454 A44 2.04613 0.00001 0.00000 0.00009 0.00009 2.04622 A45 2.04613 0.00001 0.00000 0.00009 0.00009 2.04622 A46 1.79144 0.00000 0.00000 -0.00039 -0.00039 1.79104 A47 2.00534 0.00000 0.00000 -0.00054 -0.00054 2.00480 A48 2.08561 0.00000 0.00000 0.00009 0.00009 2.08570 A49 2.09624 0.00000 0.00000 0.00006 0.00006 2.09630 A50 1.99410 0.00000 0.00000 -0.00049 -0.00049 1.99361 A51 1.73257 0.00000 0.00000 -0.00045 -0.00045 1.73213 A52 1.35611 0.00000 0.00000 0.00043 0.00043 1.35655 A53 0.71959 0.00000 0.00000 -0.00049 -0.00049 0.71909 A54 2.00408 0.00000 0.00000 0.00016 0.00016 2.00424 A55 1.11072 0.00000 0.00000 -0.00008 -0.00008 1.11065 A56 1.93445 0.00000 0.00000 0.00004 0.00004 1.93449 D1 1.14621 0.00000 0.00000 0.00077 0.00077 1.14698 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.66309 0.00000 0.00000 -0.00033 -0.00033 -1.66343 D4 3.08344 0.00000 0.00000 0.00065 0.00065 3.08409 D5 1.93723 0.00000 0.00000 -0.00012 -0.00012 1.93711 D6 0.27414 0.00000 0.00000 -0.00045 -0.00045 0.27368 D7 0.72003 0.00000 0.00000 0.00114 0.00114 0.72117 D8 -0.42618 0.00000 0.00000 0.00037 0.00037 -0.42581 D9 -2.08927 0.00000 0.00000 0.00003 0.00003 -2.08923 D10 1.51502 0.00000 0.00000 0.00039 0.00039 1.51541 D11 0.36881 0.00000 0.00000 -0.00038 -0.00038 0.36843 D12 -1.29428 0.00000 0.00000 -0.00071 -0.00071 -1.29499 D13 -0.54119 0.00000 0.00000 0.00142 0.00142 -0.53977 D14 -1.68740 0.00000 0.00000 0.00066 0.00066 -1.68675 D15 2.93269 0.00000 0.00000 0.00032 0.00032 2.93301 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.14621 0.00000 0.00000 -0.00077 -0.00077 -1.14698 D18 -3.08343 0.00000 0.00000 -0.00066 -0.00066 -3.08409 D19 0.54121 0.00000 0.00000 -0.00144 -0.00144 0.53977 D20 -0.72003 0.00000 0.00000 -0.00114 -0.00114 -0.72117 D21 -1.51502 0.00000 0.00000 -0.00039 -0.00039 -1.51541 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.93722 0.00000 0.00000 0.00011 0.00011 -1.93711 D24 1.68742 0.00000 0.00000 -0.00067 -0.00067 1.68675 D25 0.42618 0.00000 0.00000 -0.00037 -0.00037 0.42581 D26 -0.36881 0.00000 0.00000 0.00038 0.00038 -0.36843 D27 1.66309 0.00000 0.00000 0.00033 0.00033 1.66343 D28 -0.27413 0.00000 0.00000 0.00045 0.00045 -0.27368 D29 -2.93267 0.00000 0.00000 -0.00034 -0.00034 -2.93301 D30 2.08927 0.00000 0.00000 -0.00004 -0.00004 2.08923 D31 1.29428 0.00000 0.00000 0.00071 0.00071 1.29499 D32 2.23990 -0.00001 0.00000 -0.00022 -0.00022 2.23967 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.02165 -0.00001 0.00000 -0.00011 -0.00011 -2.02176 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.23990 0.00001 0.00000 0.00023 0.00023 -2.23967 D37 2.02164 0.00001 0.00000 0.00011 0.00011 2.02176 D38 -2.02164 -0.00001 0.00000 -0.00011 -0.00011 -2.02176 D39 2.02164 0.00001 0.00000 0.00011 0.00011 2.02176 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.14621 0.00000 0.00000 0.00077 0.00077 1.14698 D44 -1.66309 0.00000 0.00000 -0.00033 -0.00033 -1.66343 D45 0.36881 0.00000 0.00000 -0.00038 -0.00038 0.36843 D46 1.51502 0.00000 0.00000 0.00039 0.00039 1.51541 D47 -1.29428 0.00000 0.00000 -0.00072 -0.00072 -1.29499 D48 -0.42617 0.00000 0.00000 0.00037 0.00037 -0.42581 D49 0.72003 0.00000 0.00000 0.00114 0.00113 0.72117 D50 -2.08927 0.00000 0.00000 0.00003 0.00003 -2.08923 D51 -1.68742 0.00000 0.00000 0.00067 0.00067 -1.68675 D52 -0.54121 0.00000 0.00000 0.00144 0.00144 -0.53977 D53 2.93267 0.00000 0.00000 0.00034 0.00034 2.93301 D54 1.93722 0.00000 0.00000 -0.00011 -0.00011 1.93711 D55 3.08343 0.00000 0.00000 0.00065 0.00065 3.08409 D56 0.27413 0.00000 0.00000 -0.00045 -0.00045 0.27368 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.36881 0.00000 0.00000 0.00038 0.00038 -0.36843 D59 1.68740 0.00000 0.00000 -0.00066 -0.00066 1.68675 D60 -1.93723 0.00000 0.00000 0.00012 0.00012 -1.93711 D61 0.42618 0.00000 0.00000 -0.00037 -0.00037 0.42581 D62 -1.14621 0.00000 0.00000 -0.00077 -0.00077 -1.14698 D63 -1.51502 0.00000 0.00000 -0.00039 -0.00039 -1.51541 D64 0.54119 0.00000 0.00000 -0.00143 -0.00143 0.53977 D65 -3.08344 0.00000 0.00000 -0.00065 -0.00065 -3.08409 D66 -0.72003 0.00000 0.00000 -0.00114 -0.00114 -0.72117 D67 1.66309 0.00000 0.00000 0.00033 0.00033 1.66343 D68 1.29428 0.00000 0.00000 0.00071 0.00071 1.29499 D69 -2.93269 0.00000 0.00000 -0.00032 -0.00032 -2.93301 D70 -0.27413 0.00000 0.00000 0.00045 0.00045 -0.27368 D71 2.08927 0.00000 0.00000 -0.00004 -0.00004 2.08923 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002224 0.001800 NO RMS Displacement 0.000554 0.001200 YES Predicted change in Energy=-3.693933D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.127245 1.225249 -0.178818 2 6 0 1.432046 0.000024 0.414728 3 6 0 1.127261 -1.225394 -0.178428 4 6 0 -1.127245 -1.225408 -0.178430 5 6 0 -1.432047 0.000006 0.414724 6 6 0 -1.127260 1.225235 -0.178822 7 1 0 1.336594 2.152318 0.346769 8 1 0 1.628615 0.000195 1.487401 9 1 0 -1.628618 0.000176 1.487397 10 1 0 -1.117125 1.307133 -1.262162 11 1 0 -1.336621 2.152301 0.346764 12 1 0 1.117112 1.307148 -1.262159 13 1 0 1.336622 -2.152292 0.347454 14 1 0 1.117129 -1.307639 -1.261743 15 1 0 -1.117110 -1.307654 -1.261745 16 1 0 -1.336596 -2.152308 0.347452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395126 0.000000 3 C 2.450643 1.395126 0.000000 4 C 3.329932 2.898878 2.254507 0.000000 5 C 2.898878 2.864094 2.898878 1.395126 0.000000 6 C 2.254505 2.898878 3.329932 2.450643 1.395126 7 H 1.086059 2.155481 3.424702 4.213712 3.507483 8 H 2.128007 1.090535 2.128006 3.445557 3.243191 9 H 3.445557 3.243191 3.445557 2.128006 1.090535 10 H 2.493499 3.319453 3.553230 2.754695 2.149350 11 H 2.684456 3.507483 4.213712 3.424702 2.155481 12 H 1.086479 2.149350 2.754695 3.553231 3.319453 13 H 3.424702 2.155480 1.086059 2.684458 3.507484 14 H 2.754696 2.149351 1.086479 2.493501 3.319455 15 H 3.553232 3.319455 2.493500 1.086479 2.149351 16 H 4.213712 3.507484 2.684458 1.086059 2.155480 6 7 8 9 10 6 C 0.000000 7 H 2.684456 0.000000 8 H 3.445557 2.453151 0.000000 9 H 2.128007 3.837346 3.257232 0.000000 10 H 1.086479 3.053478 4.099667 3.087044 0.000000 11 H 1.086059 2.673215 3.837348 2.453151 1.830610 12 H 2.493498 1.830610 3.087044 4.099667 2.234236 13 H 4.213712 4.304610 2.453149 3.837348 4.536448 14 H 3.553231 3.821881 3.087044 4.099668 3.439320 15 H 2.754696 4.536451 4.099668 3.087044 2.614788 16 H 3.424702 5.067124 3.837347 2.453149 3.821880 11 12 13 14 15 11 H 0.000000 12 H 3.053477 0.000000 13 H 5.067125 3.821880 0.000000 14 H 4.536449 2.614788 1.830609 0.000000 15 H 3.821881 3.439323 3.053479 2.234239 0.000000 16 H 4.304610 4.536449 2.673219 3.053480 1.830609 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 1.127253 -1.225293 0.178930 2 6 0 1.432046 -0.000066 -0.414616 3 6 0 1.127253 1.225350 0.178540 4 6 0 -1.127253 1.225350 0.178542 5 6 0 -1.432047 -0.000067 -0.414612 6 6 0 -1.127252 -1.225293 0.178934 7 1 0 1.336608 -2.152360 -0.346657 8 1 0 1.628614 -0.000236 -1.487289 9 1 0 -1.628618 -0.000238 -1.487285 10 1 0 -1.117116 -1.307192 1.262274 11 1 0 -1.336608 -2.152361 -0.346652 12 1 0 1.117120 -1.307192 1.262271 13 1 0 1.336608 2.152250 -0.347342 14 1 0 1.117120 1.307595 1.261855 15 1 0 -1.117119 1.307596 1.261856 16 1 0 -1.336610 2.152249 -0.347340 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4079491 3.4899551 2.2419040 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9301555734 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4913536. SCF Done: E(RB3LYP) = -234.492914588 A.U. after 8 cycles Convg = 0.8957D-09 -V/T = 2.0062 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 -0.000001514 -0.000001112 0.000000934 2 6 0.000009579 -0.000000001 0.000002545 3 6 -0.000001617 0.000001157 0.000000834 4 6 0.000001619 0.000001146 0.000000836 5 6 -0.000009580 0.000000003 0.000002544 6 6 0.000001514 -0.000001122 0.000000932 7 1 0.000001450 0.000001245 0.000001038 8 1 -0.000001200 0.000000026 -0.000001768 9 1 0.000001200 0.000000029 -0.000001767 10 1 -0.000002057 -0.000000210 -0.000002379 11 1 -0.000001449 0.000001242 0.000001046 12 1 0.000002055 -0.000000220 -0.000002377 13 1 0.000001488 -0.000001299 0.000001114 14 1 0.000002030 0.000000205 -0.000002319 15 1 -0.000002030 0.000000213 -0.000002318 16 1 -0.000001489 -0.000001302 0.000001106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009580 RMS 0.000002426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002980 RMS 0.000000642 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01510 0.00132 0.00376 0.00514 0.00658 Eigenvalues --- 0.01090 0.01203 0.01297 0.01488 0.01510 Eigenvalues --- 0.01551 0.01726 0.01736 0.01741 0.02371 Eigenvalues --- 0.02554 0.03434 0.04671 0.05859 0.06454 Eigenvalues --- 0.07830 0.07863 0.08425 0.09045 0.09124 Eigenvalues --- 0.09671 0.09760 0.10046 0.28427 0.28792 Eigenvalues --- 0.29071 0.29115 0.29628 0.29954 0.32481 Eigenvalues --- 0.33232 0.37544 0.37933 0.39465 0.40400 Eigenvalues --- 0.42226 0.55043 Eigenvectors required to have negative eigenvalues: R2 R10 R5 R22 R16 1 0.33883 -0.33844 0.23222 0.23222 -0.23219 R14 D59 D14 D51 D24 1 -0.23219 -0.13459 0.13459 -0.13450 0.13450 RFO step: Lambda0=5.125413982D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R2 4.26040 0.00000 0.00000 0.00011 0.00011 4.26051 R3 2.05235 0.00000 0.00000 0.00001 0.00001 2.05236 R4 4.71203 0.00000 0.00000 0.00011 0.00011 4.71214 R5 5.07289 0.00000 0.00000 0.00012 0.00012 5.07300 R6 2.05315 0.00000 0.00000 0.00001 0.00001 2.05315 R7 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R8 5.41235 0.00000 0.00000 0.00012 0.00012 5.41247 R9 2.06081 0.00000 0.00000 -0.00001 -0.00001 2.06081 R10 4.26040 0.00000 0.00000 0.00011 0.00011 4.26051 R11 2.05235 0.00000 0.00000 0.00001 0.00001 2.05236 R12 2.05315 0.00000 0.00000 0.00001 0.00001 2.05315 R13 4.71203 0.00000 0.00000 0.00011 0.00011 4.71215 R14 5.07289 0.00000 0.00000 0.00012 0.00012 5.07301 R15 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R16 5.07289 0.00000 0.00000 0.00012 0.00012 5.07301 R17 4.71203 0.00000 0.00000 0.00011 0.00011 4.71215 R18 2.05315 0.00000 0.00000 0.00001 0.00001 2.05315 R19 2.05235 0.00000 0.00000 0.00001 0.00001 2.05236 R20 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R21 2.06081 0.00000 0.00000 -0.00001 -0.00001 2.06081 R22 5.07289 0.00000 0.00000 0.00011 0.00011 5.07300 R23 2.05315 0.00000 0.00000 0.00001 0.00001 2.05315 R24 2.05235 0.00000 0.00000 0.00001 0.00001 2.05236 R25 4.71203 0.00000 0.00000 0.00011 0.00011 4.71214 A1 1.79104 0.00000 0.00000 0.00000 0.00000 1.79105 A2 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A3 1.99361 0.00000 0.00000 0.00000 0.00000 1.99361 A4 2.00481 0.00000 0.00000 0.00000 0.00000 2.00480 A5 2.08570 0.00000 0.00000 -0.00001 -0.00001 2.08570 A6 1.93449 0.00000 0.00000 0.00000 0.00000 1.93449 A7 1.35655 0.00000 0.00000 0.00002 0.00002 1.35656 A8 2.00423 0.00000 0.00000 0.00000 0.00000 2.00424 A9 0.71909 0.00000 0.00000 -0.00002 -0.00002 0.71908 A10 1.11065 0.00000 0.00000 0.00002 0.00002 1.11066 A11 1.73212 0.00000 0.00000 0.00001 0.00001 1.73213 A12 2.14454 0.00000 0.00000 -0.00001 -0.00001 2.14453 A13 1.35055 0.00000 0.00000 0.00000 0.00000 1.35055 A14 2.04622 0.00000 0.00000 0.00000 0.00000 2.04622 A15 1.35055 0.00000 0.00000 0.00000 0.00000 1.35055 A16 2.04622 0.00000 0.00000 0.00000 0.00000 2.04622 A17 1.75204 0.00000 0.00000 -0.00001 -0.00001 1.75203 A18 1.79104 0.00000 0.00000 0.00000 0.00000 1.79105 A19 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A20 2.08570 0.00000 0.00000 -0.00001 -0.00001 2.08570 A21 1.99361 0.00000 0.00000 0.00000 0.00000 1.99361 A22 2.00480 0.00000 0.00000 0.00000 0.00000 2.00480 A23 2.00423 0.00000 0.00000 0.00000 0.00000 2.00424 A24 1.93449 0.00000 0.00000 0.00001 0.00001 1.93449 A25 1.35655 0.00000 0.00000 0.00002 0.00002 1.35657 A26 1.11065 0.00000 0.00000 0.00002 0.00002 1.11066 A27 1.73213 0.00000 0.00000 0.00000 0.00000 1.73213 A28 0.71909 0.00000 0.00000 -0.00002 -0.00002 0.71908 A29 1.79104 0.00000 0.00000 0.00000 0.00000 1.79104 A30 2.00480 0.00000 0.00000 0.00000 0.00000 2.00480 A31 1.99361 0.00000 0.00000 0.00000 0.00000 1.99361 A32 2.08570 0.00000 0.00000 -0.00001 -0.00001 2.08570 A33 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A34 0.71909 0.00000 0.00000 -0.00002 -0.00002 0.71908 A35 1.73212 0.00000 0.00000 0.00000 0.00000 1.73213 A36 1.35655 0.00000 0.00000 0.00002 0.00002 1.35657 A37 1.11065 0.00000 0.00000 0.00002 0.00002 1.11066 A38 1.93449 0.00000 0.00000 0.00001 0.00001 1.93449 A39 2.00423 0.00000 0.00000 0.00000 0.00000 2.00424 A40 1.35055 0.00000 0.00000 0.00000 0.00000 1.35055 A41 1.35055 0.00000 0.00000 0.00000 0.00000 1.35055 A42 1.75204 0.00000 0.00000 -0.00001 -0.00001 1.75203 A43 2.14454 0.00000 0.00000 -0.00001 -0.00001 2.14453 A44 2.04622 0.00000 0.00000 0.00000 0.00000 2.04622 A45 2.04622 0.00000 0.00000 0.00000 0.00000 2.04622 A46 1.79104 0.00000 0.00000 0.00000 0.00000 1.79105 A47 2.00480 0.00000 0.00000 0.00000 0.00000 2.00480 A48 2.08570 0.00000 0.00000 -0.00001 -0.00001 2.08570 A49 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A50 1.99361 0.00000 0.00000 0.00000 0.00000 1.99361 A51 1.73213 0.00000 0.00000 0.00000 0.00000 1.73213 A52 1.35655 0.00000 0.00000 0.00002 0.00002 1.35656 A53 0.71909 0.00000 0.00000 -0.00001 -0.00001 0.71908 A54 2.00424 0.00000 0.00000 0.00000 0.00000 2.00424 A55 1.11065 0.00000 0.00000 0.00002 0.00002 1.11066 A56 1.93449 0.00000 0.00000 0.00001 0.00001 1.93449 D1 1.14698 0.00000 0.00000 0.00000 0.00000 1.14698 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.66343 0.00000 0.00000 0.00001 0.00001 -1.66342 D4 3.08409 0.00000 0.00000 0.00001 0.00001 3.08410 D5 1.93711 0.00000 0.00000 0.00001 0.00001 1.93712 D6 0.27368 0.00000 0.00000 0.00002 0.00002 0.27370 D7 0.72117 0.00000 0.00000 0.00001 0.00001 0.72118 D8 -0.42581 0.00000 0.00000 0.00001 0.00001 -0.42580 D9 -2.08923 0.00000 0.00000 0.00002 0.00002 -2.08921 D10 1.51541 0.00000 0.00000 -0.00001 -0.00001 1.51540 D11 0.36843 0.00000 0.00000 -0.00001 -0.00001 0.36843 D12 -1.29499 0.00000 0.00000 0.00000 0.00000 -1.29499 D13 -0.53977 0.00000 0.00000 -0.00001 -0.00001 -0.53978 D14 -1.68675 0.00000 0.00000 -0.00001 -0.00001 -1.68676 D15 2.93301 0.00000 0.00000 0.00000 0.00000 2.93301 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.14698 0.00000 0.00000 0.00000 0.00000 -1.14698 D18 -3.08409 0.00000 0.00000 -0.00001 -0.00001 -3.08410 D19 0.53977 0.00000 0.00000 0.00001 0.00001 0.53978 D20 -0.72117 0.00000 0.00000 -0.00001 -0.00001 -0.72118 D21 -1.51541 0.00000 0.00000 0.00001 0.00001 -1.51540 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.93711 0.00000 0.00000 -0.00001 -0.00001 -1.93712 D24 1.68675 0.00000 0.00000 0.00001 0.00001 1.68676 D25 0.42581 0.00000 0.00000 -0.00001 -0.00001 0.42580 D26 -0.36843 0.00000 0.00000 0.00001 0.00001 -0.36842 D27 1.66343 0.00000 0.00000 -0.00001 -0.00001 1.66342 D28 -0.27368 0.00000 0.00000 -0.00002 -0.00002 -0.27370 D29 -2.93301 0.00000 0.00000 0.00000 0.00000 -2.93301 D30 2.08923 0.00000 0.00000 -0.00002 -0.00002 2.08921 D31 1.29499 0.00000 0.00000 0.00000 0.00000 1.29499 D32 2.23967 0.00000 0.00000 -0.00001 -0.00001 2.23966 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.02176 0.00000 0.00000 0.00000 0.00000 -2.02176 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.23967 0.00000 0.00000 0.00001 0.00001 -2.23966 D37 2.02176 0.00000 0.00000 0.00000 0.00000 2.02176 D38 -2.02176 0.00000 0.00000 0.00000 0.00000 -2.02176 D39 2.02176 0.00000 0.00000 0.00000 0.00000 2.02176 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.14698 0.00000 0.00000 0.00000 0.00000 1.14698 D44 -1.66343 0.00000 0.00000 0.00001 0.00001 -1.66342 D45 0.36843 0.00000 0.00000 -0.00001 -0.00001 0.36843 D46 1.51541 0.00000 0.00000 -0.00001 -0.00001 1.51540 D47 -1.29499 0.00000 0.00000 0.00000 0.00000 -1.29499 D48 -0.42581 0.00000 0.00000 0.00001 0.00001 -0.42580 D49 0.72117 0.00000 0.00000 0.00001 0.00001 0.72118 D50 -2.08923 0.00000 0.00000 0.00002 0.00002 -2.08921 D51 -1.68675 0.00000 0.00000 -0.00001 -0.00001 -1.68676 D52 -0.53977 0.00000 0.00000 -0.00001 -0.00001 -0.53978 D53 2.93301 0.00000 0.00000 0.00000 0.00000 2.93301 D54 1.93711 0.00000 0.00000 0.00001 0.00001 1.93712 D55 3.08409 0.00000 0.00000 0.00001 0.00001 3.08410 D56 0.27368 0.00000 0.00000 0.00002 0.00002 0.27370 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.36843 0.00000 0.00000 0.00001 0.00001 -0.36843 D59 1.68675 0.00000 0.00000 0.00001 0.00001 1.68676 D60 -1.93711 0.00000 0.00000 -0.00001 -0.00001 -1.93712 D61 0.42581 0.00000 0.00000 -0.00001 -0.00001 0.42580 D62 -1.14698 0.00000 0.00000 0.00000 0.00000 -1.14698 D63 -1.51541 0.00000 0.00000 0.00001 0.00001 -1.51540 D64 0.53977 0.00000 0.00000 0.00001 0.00001 0.53978 D65 -3.08409 0.00000 0.00000 -0.00001 -0.00001 -3.08410 D66 -0.72117 0.00000 0.00000 -0.00001 -0.00001 -0.72118 D67 1.66343 0.00000 0.00000 -0.00001 -0.00001 1.66342 D68 1.29499 0.00000 0.00000 0.00000 0.00000 1.29499 D69 -2.93301 0.00000 0.00000 0.00000 0.00000 -2.93301 D70 -0.27368 0.00000 0.00000 -0.00002 -0.00002 -0.27370 D71 2.08923 0.00000 0.00000 -0.00002 -0.00002 2.08921 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000072 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-9.056515D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2545 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0861 -DE/DX = 0.0 ! ! R4 R(1,10) 2.4935 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6845 -DE/DX = 0.0 ! ! R6 R(1,12) 1.0865 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3951 -DE/DX = 0.0 ! ! R8 R(2,5) 2.8641 -DE/DX = 0.0 ! ! R9 R(2,8) 1.0905 -DE/DX = 0.0 ! ! R10 R(3,4) 2.2545 -DE/DX = 0.0 ! ! R11 R(3,13) 1.0861 -DE/DX = 0.0 ! ! R12 R(3,14) 1.0865 -DE/DX = 0.0 ! ! R13 R(3,15) 2.4935 -DE/DX = 0.0 ! ! R14 R(3,16) 2.6845 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3951 -DE/DX = 0.0 ! ! R16 R(4,13) 2.6845 -DE/DX = 0.0 ! ! R17 R(4,14) 2.4935 -DE/DX = 0.0 ! ! R18 R(4,15) 1.0865 -DE/DX = 0.0 ! ! R19 R(4,16) 1.0861 -DE/DX = 0.0 ! ! R20 R(5,6) 1.3951 -DE/DX = 0.0 ! ! R21 R(5,9) 1.0905 -DE/DX = 0.0 ! ! R22 R(6,7) 2.6845 -DE/DX = 0.0 ! ! R23 R(6,10) 1.0865 -DE/DX = 0.0 ! ! R24 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R25 R(6,12) 2.4935 -DE/DX = 0.0 ! ! A1 A(2,1,6) 102.6192 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1094 -DE/DX = 0.0 ! ! A3 A(2,1,10) 114.2255 -DE/DX = 0.0 ! ! A4 A(2,1,11) 114.8669 -DE/DX = 0.0 ! ! A5 A(2,1,12) 119.5019 -DE/DX = 0.0 ! ! A6 A(7,1,10) 110.8379 -DE/DX = 0.0 ! ! A7 A(7,1,11) 77.7244 -DE/DX = 0.0 ! ! A8 A(7,1,12) 114.8342 -DE/DX = 0.0 ! ! A9 A(10,1,11) 41.201 -DE/DX = 0.0 ! ! A10 A(10,1,12) 63.6353 -DE/DX = 0.0 ! ! A11 A(11,1,12) 99.2434 -DE/DX = 0.0 ! ! A12 A(1,2,3) 122.8729 -DE/DX = 0.0 ! ! A13 A(1,2,5) 77.3808 -DE/DX = 0.0 ! ! A14 A(1,2,8) 117.2398 -DE/DX = 0.0 ! ! A15 A(3,2,5) 77.3808 -DE/DX = 0.0 ! ! A16 A(3,2,8) 117.2398 -DE/DX = 0.0 ! ! A17 A(5,2,8) 100.3843 -DE/DX = 0.0 ! ! A18 A(2,3,4) 102.6192 -DE/DX = 0.0 ! ! A19 A(2,3,13) 120.1093 -DE/DX = 0.0 ! ! A20 A(2,3,14) 119.5019 -DE/DX = 0.0 ! ! A21 A(2,3,15) 114.2255 -DE/DX = 0.0 ! ! A22 A(2,3,16) 114.8668 -DE/DX = 0.0 ! ! A23 A(13,3,14) 114.8341 -DE/DX = 0.0 ! ! A24 A(13,3,15) 110.8379 -DE/DX = 0.0 ! ! A25 A(13,3,16) 77.7244 -DE/DX = 0.0 ! ! A26 A(14,3,15) 63.6354 -DE/DX = 0.0 ! ! A27 A(14,3,16) 99.2435 -DE/DX = 0.0 ! ! A28 A(15,3,16) 41.2009 -DE/DX = 0.0 ! ! A29 A(3,4,5) 102.6192 -DE/DX = 0.0 ! ! A30 A(5,4,13) 114.8668 -DE/DX = 0.0 ! ! A31 A(5,4,14) 114.2255 -DE/DX = 0.0 ! ! A32 A(5,4,15) 119.5019 -DE/DX = 0.0 ! ! A33 A(5,4,16) 120.1093 -DE/DX = 0.0 ! ! A34 A(13,4,14) 41.2009 -DE/DX = 0.0 ! ! A35 A(13,4,15) 99.2434 -DE/DX = 0.0 ! ! A36 A(13,4,16) 77.7245 -DE/DX = 0.0 ! ! A37 A(14,4,15) 63.6354 -DE/DX = 0.0 ! ! A38 A(14,4,16) 110.8379 -DE/DX = 0.0 ! ! A39 A(15,4,16) 114.8341 -DE/DX = 0.0 ! ! A40 A(2,5,4) 77.3808 -DE/DX = 0.0 ! ! A41 A(2,5,6) 77.3808 -DE/DX = 0.0 ! ! A42 A(2,5,9) 100.3843 -DE/DX = 0.0 ! ! A43 A(4,5,6) 122.8729 -DE/DX = 0.0 ! ! A44 A(4,5,9) 117.2398 -DE/DX = 0.0 ! ! A45 A(6,5,9) 117.2398 -DE/DX = 0.0 ! ! A46 A(1,6,5) 102.6192 -DE/DX = 0.0 ! ! A47 A(5,6,7) 114.8668 -DE/DX = 0.0 ! ! A48 A(5,6,10) 119.5019 -DE/DX = 0.0 ! ! A49 A(5,6,11) 120.1094 -DE/DX = 0.0 ! ! A50 A(5,6,12) 114.2255 -DE/DX = 0.0 ! ! A51 A(7,6,10) 99.2435 -DE/DX = 0.0 ! ! A52 A(7,6,11) 77.7244 -DE/DX = 0.0 ! ! A53 A(7,6,12) 41.201 -DE/DX = 0.0 ! ! A54 A(10,6,11) 114.8342 -DE/DX = 0.0 ! ! A55 A(10,6,12) 63.6353 -DE/DX = 0.0 ! ! A56 A(11,6,12) 110.8378 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 65.717 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) -95.3073 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 176.7051 -DE/DX = 0.0 ! ! D5 D(7,1,2,5) 110.9882 -DE/DX = 0.0 ! ! D6 D(7,1,2,8) 15.6809 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 41.3199 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) -24.397 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) -119.7043 -DE/DX = 0.0 ! ! D10 D(11,1,2,3) 86.8267 -DE/DX = 0.0 ! ! D11 D(11,1,2,5) 21.1097 -DE/DX = 0.0 ! ! D12 D(11,1,2,8) -74.1976 -DE/DX = 0.0 ! ! D13 D(12,1,2,3) -30.9265 -DE/DX = 0.0 ! ! D14 D(12,1,2,5) -96.6435 -DE/DX = 0.0 ! ! D15 D(12,1,2,8) 168.0492 -DE/DX = 0.0 ! ! D16 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D17 D(1,2,3,4) -65.717 -DE/DX = 0.0 ! ! D18 D(1,2,3,13) -176.7052 -DE/DX = 0.0 ! ! D19 D(1,2,3,14) 30.9266 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -41.32 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) -86.8267 -DE/DX = 0.0 ! ! D22 D(5,2,3,4) 0.0 -DE/DX = 0.0 ! ! D23 D(5,2,3,13) -110.9883 -DE/DX = 0.0 ! ! D24 D(5,2,3,14) 96.6435 -DE/DX = 0.0 ! ! D25 D(5,2,3,15) 24.3969 -DE/DX = 0.0 ! ! D26 D(5,2,3,16) -21.1097 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) 95.3073 -DE/DX = 0.0 ! ! D28 D(8,2,3,13) -15.6809 -DE/DX = 0.0 ! ! D29 D(8,2,3,14) -168.0491 -DE/DX = 0.0 ! ! D30 D(8,2,3,15) 119.7043 -DE/DX = 0.0 ! ! D31 D(8,2,3,16) 74.1976 -DE/DX = 0.0 ! ! D32 D(1,2,5,4) 128.3237 -DE/DX = 0.0 ! ! D33 D(1,2,5,6) 0.0 -DE/DX = 0.0 ! ! D34 D(1,2,5,9) -115.8381 -DE/DX = 0.0 ! ! D35 D(3,2,5,4) 0.0 -DE/DX = 0.0 ! ! D36 D(3,2,5,6) -128.3237 -DE/DX = 0.0 ! ! D37 D(3,2,5,9) 115.8382 -DE/DX = 0.0 ! ! D38 D(8,2,5,4) -115.8381 -DE/DX = 0.0 ! ! D39 D(8,2,5,6) 115.8382 -DE/DX = 0.0 ! ! D40 D(8,2,5,9) 0.0 -DE/DX = 0.0 ! ! D41 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D42 D(3,4,5,2) 0.0 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) 65.7169 -DE/DX = 0.0 ! ! D44 D(3,4,5,9) -95.3073 -DE/DX = 0.0 ! ! D45 D(13,4,5,2) 21.1097 -DE/DX = 0.0 ! ! D46 D(13,4,5,6) 86.8266 -DE/DX = 0.0 ! ! D47 D(13,4,5,9) -74.1977 -DE/DX = 0.0 ! ! D48 D(14,4,5,2) -24.397 -DE/DX = 0.0 ! ! D49 D(14,4,5,6) 41.32 -DE/DX = 0.0 ! ! D50 D(14,4,5,9) -119.7043 -DE/DX = 0.0 ! ! D51 D(15,4,5,2) -96.6436 -DE/DX = 0.0 ! ! D52 D(15,4,5,6) -30.9266 -DE/DX = 0.0 ! ! D53 D(15,4,5,9) 168.0491 -DE/DX = 0.0 ! ! D54 D(16,4,5,2) 110.9882 -DE/DX = 0.0 ! ! D55 D(16,4,5,6) 176.7052 -DE/DX = 0.0 ! ! D56 D(16,4,5,9) 15.6809 -DE/DX = 0.0 ! ! D57 D(2,5,6,1) 0.0 -DE/DX = 0.0 ! ! D58 D(2,5,6,7) -21.1097 -DE/DX = 0.0 ! ! D59 D(2,5,6,10) 96.6435 -DE/DX = 0.0 ! ! D60 D(2,5,6,11) -110.9882 -DE/DX = 0.0 ! ! D61 D(2,5,6,12) 24.397 -DE/DX = 0.0 ! ! D62 D(4,5,6,1) -65.717 -DE/DX = 0.0 ! ! D63 D(4,5,6,7) -86.8267 -DE/DX = 0.0 ! ! D64 D(4,5,6,10) 30.9265 -DE/DX = 0.0 ! ! D65 D(4,5,6,11) -176.7052 -DE/DX = 0.0 ! ! D66 D(4,5,6,12) -41.32 -DE/DX = 0.0 ! ! D67 D(9,5,6,1) 95.3073 -DE/DX = 0.0 ! ! D68 D(9,5,6,7) 74.1976 -DE/DX = 0.0 ! ! D69 D(9,5,6,10) -168.0492 -DE/DX = 0.0 ! ! D70 D(9,5,6,11) -15.6809 -DE/DX = 0.0 ! ! D71 D(9,5,6,12) 119.7043 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.127245 1.225249 -0.178818 2 6 0 1.432046 0.000024 0.414728 3 6 0 1.127261 -1.225394 -0.178428 4 6 0 -1.127245 -1.225408 -0.178430 5 6 0 -1.432047 0.000006 0.414724 6 6 0 -1.127260 1.225235 -0.178822 7 1 0 1.336594 2.152318 0.346769 8 1 0 1.628615 0.000195 1.487401 9 1 0 -1.628618 0.000176 1.487397 10 1 0 -1.117125 1.307133 -1.262162 11 1 0 -1.336621 2.152301 0.346764 12 1 0 1.117112 1.307148 -1.262159 13 1 0 1.336622 -2.152292 0.347454 14 1 0 1.117129 -1.307639 -1.261743 15 1 0 -1.117110 -1.307654 -1.261745 16 1 0 -1.336596 -2.152308 0.347452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395126 0.000000 3 C 2.450643 1.395126 0.000000 4 C 3.329932 2.898878 2.254507 0.000000 5 C 2.898878 2.864094 2.898878 1.395126 0.000000 6 C 2.254505 2.898878 3.329932 2.450643 1.395126 7 H 1.086059 2.155481 3.424702 4.213712 3.507483 8 H 2.128007 1.090535 2.128006 3.445557 3.243191 9 H 3.445557 3.243191 3.445557 2.128006 1.090535 10 H 2.493499 3.319453 3.553230 2.754695 2.149350 11 H 2.684456 3.507483 4.213712 3.424702 2.155481 12 H 1.086479 2.149350 2.754695 3.553231 3.319453 13 H 3.424702 2.155480 1.086059 2.684458 3.507484 14 H 2.754696 2.149351 1.086479 2.493501 3.319455 15 H 3.553232 3.319455 2.493500 1.086479 2.149351 16 H 4.213712 3.507484 2.684458 1.086059 2.155480 6 7 8 9 10 6 C 0.000000 7 H 2.684456 0.000000 8 H 3.445557 2.453151 0.000000 9 H 2.128007 3.837346 3.257232 0.000000 10 H 1.086479 3.053478 4.099667 3.087044 0.000000 11 H 1.086059 2.673215 3.837348 2.453151 1.830610 12 H 2.493498 1.830610 3.087044 4.099667 2.234236 13 H 4.213712 4.304610 2.453149 3.837348 4.536448 14 H 3.553231 3.821881 3.087044 4.099668 3.439320 15 H 2.754696 4.536451 4.099668 3.087044 2.614788 16 H 3.424702 5.067124 3.837347 2.453149 3.821880 11 12 13 14 15 11 H 0.000000 12 H 3.053477 0.000000 13 H 5.067125 3.821880 0.000000 14 H 4.536449 2.614788 1.830609 0.000000 15 H 3.821881 3.439323 3.053479 2.234239 0.000000 16 H 4.304610 4.536449 2.673219 3.053480 1.830609 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 1.127253 -1.225293 0.178930 2 6 0 1.432046 -0.000066 -0.414616 3 6 0 1.127253 1.225350 0.178540 4 6 0 -1.127253 1.225350 0.178542 5 6 0 -1.432047 -0.000067 -0.414612 6 6 0 -1.127252 -1.225293 0.178934 7 1 0 1.336608 -2.152360 -0.346657 8 1 0 1.628614 -0.000236 -1.487289 9 1 0 -1.628618 -0.000238 -1.487285 10 1 0 -1.117116 -1.307192 1.262274 11 1 0 -1.336608 -2.152361 -0.346652 12 1 0 1.117120 -1.307192 1.262271 13 1 0 1.336608 2.152250 -0.347342 14 1 0 1.117120 1.307595 1.261855 15 1 0 -1.117119 1.307596 1.261856 16 1 0 -1.336610 2.152249 -0.347340 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4079491 3.4899551 2.2419040 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18085 -10.18082 -10.18081 -10.18080 -10.17133 Alpha occ. eigenvalues -- -10.17124 -0.79727 -0.76188 -0.68539 -0.64337 Alpha occ. eigenvalues -- -0.56379 -0.52888 -0.47848 -0.45350 -0.43833 Alpha occ. eigenvalues -- -0.40450 -0.38168 -0.36642 -0.35821 -0.33953 Alpha occ. eigenvalues -- -0.33582 -0.22225 -0.21691 Alpha virt. eigenvalues -- 0.00098 0.00726 0.09644 0.11574 0.12808 Alpha virt. eigenvalues -- 0.13158 0.13925 0.17649 0.18760 0.18870 Alpha virt. eigenvalues -- 0.19426 0.23114 0.23351 0.27296 0.33308 Alpha virt. eigenvalues -- 0.36057 0.40868 0.50321 0.52144 0.55828 Alpha virt. eigenvalues -- 0.57277 0.57884 0.60092 0.63296 0.63962 Alpha virt. eigenvalues -- 0.66461 0.67485 0.69158 0.72072 0.72515 Alpha virt. eigenvalues -- 0.81011 0.81024 0.85722 0.87394 0.87400 Alpha virt. eigenvalues -- 0.90605 0.92076 0.95493 0.95503 0.97078 Alpha virt. eigenvalues -- 0.97687 0.99714 1.00947 1.08867 1.11873 Alpha virt. eigenvalues -- 1.15934 1.25746 1.34755 1.45770 1.67377 Alpha virt. eigenvalues -- 1.77632 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.074739 0.537850 -0.049776 -0.019645 -0.022451 0.107866 2 C 0.537850 4.799626 0.537850 -0.022451 -0.045333 -0.022451 3 C -0.049776 0.537850 5.074738 0.107865 -0.022451 -0.019645 4 C -0.019645 -0.022451 0.107865 5.074738 0.537850 -0.049776 5 C -0.022451 -0.045333 -0.022451 0.537850 4.799626 0.537850 6 C 0.107866 -0.022451 -0.019645 -0.049776 0.537850 5.074739 7 H 0.364768 -0.026520 0.005107 0.000179 0.000285 -0.006676 8 H -0.051078 0.379433 -0.051078 0.000263 -0.000924 0.000263 9 H 0.000263 -0.000924 0.000263 -0.051078 0.379433 -0.051078 10 H -0.011965 -0.001241 0.000941 -0.008013 -0.041022 0.375182 11 H -0.006676 0.000285 0.000179 0.005107 -0.026520 0.364768 12 H 0.375182 -0.041022 -0.008013 0.000941 -0.001241 -0.011965 13 H 0.005107 -0.026520 0.364768 -0.006676 0.000285 0.000179 14 H -0.008013 -0.041022 0.375182 -0.011965 -0.001241 0.000941 15 H 0.000941 -0.001241 -0.011965 0.375182 -0.041022 -0.008013 16 H 0.000179 0.000285 -0.006676 0.364768 -0.026520 0.005107 7 8 9 10 11 12 1 C 0.364768 -0.051078 0.000263 -0.011965 -0.006676 0.375182 2 C -0.026520 0.379433 -0.000924 -0.001241 0.000285 -0.041022 3 C 0.005107 -0.051078 0.000263 0.000941 0.000179 -0.008013 4 C 0.000179 0.000263 -0.051078 -0.008013 0.005107 0.000941 5 C 0.000285 -0.000924 0.379433 -0.041022 -0.026520 -0.001241 6 C -0.006676 0.000263 -0.051078 0.375182 0.364768 -0.011965 7 H 0.585592 -0.006785 0.000043 0.000704 -0.001353 -0.041679 8 H -0.006785 0.616135 -0.000243 -0.000039 0.000043 0.005331 9 H 0.000043 -0.000243 0.616135 0.005331 -0.006785 -0.000039 10 H 0.000704 -0.000039 0.005331 0.591993 -0.041679 -0.003643 11 H -0.001353 0.000043 -0.006785 -0.041679 0.585592 0.000704 12 H -0.041679 0.005331 -0.000039 -0.003643 0.000704 0.591993 13 H -0.000212 -0.006785 0.000043 -0.000007 -0.000001 -0.000001 14 H -0.000001 0.005331 -0.000039 -0.000107 -0.000007 0.004593 15 H -0.000007 -0.000039 0.005331 0.004593 -0.000001 -0.000107 16 H -0.000001 0.000043 -0.006785 -0.000001 -0.000212 -0.000007 13 14 15 16 1 C 0.005107 -0.008013 0.000941 0.000179 2 C -0.026520 -0.041022 -0.001241 0.000285 3 C 0.364768 0.375182 -0.011965 -0.006676 4 C -0.006676 -0.011965 0.375182 0.364768 5 C 0.000285 -0.001241 -0.041022 -0.026520 6 C 0.000179 0.000941 -0.008013 0.005107 7 H -0.000212 -0.000001 -0.000007 -0.000001 8 H -0.006785 0.005331 -0.000039 0.000043 9 H 0.000043 -0.000039 0.005331 -0.006785 10 H -0.000007 -0.000107 0.004593 -0.000001 11 H -0.000001 -0.000007 -0.000001 -0.000212 12 H -0.000001 0.004593 -0.000107 -0.000007 13 H 0.585592 -0.041679 0.000704 -0.001353 14 H -0.041679 0.591993 -0.003643 0.000704 15 H 0.000704 -0.003643 0.591993 -0.041679 16 H -0.001353 0.000704 -0.041679 0.585592 Mulliken atomic charges: 1 1 C -0.297291 2 C -0.026602 3 C -0.297291 4 C -0.297291 5 C -0.026602 6 C -0.297291 7 H 0.126554 8 H 0.110128 9 H 0.110128 10 H 0.128974 11 H 0.126554 12 H 0.128974 13 H 0.126554 14 H 0.128974 15 H 0.128974 16 H 0.126554 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041763 2 C 0.083525 3 C -0.041763 4 C -0.041763 5 C 0.083525 6 C -0.041762 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 613.5386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0704 Tot= 0.0704 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7145 YY= -35.6260 ZZ= -35.7481 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6850 YY= 2.4036 ZZ= 2.2814 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0007 ZZZ= 1.0674 XYY= 0.0000 XXY= -0.0004 XXZ= -2.5771 XZZ= 0.0000 YZZ= 0.0006 YYZ= -1.3513 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -448.3734 YYYY= -321.2134 ZZZZ= -95.4518 XXXY= 0.0000 XXXZ= 0.0002 YYYX= 0.0000 YYYZ= 0.0174 ZZZX= 0.0002 ZZZY= 0.0186 XXYY= -121.5415 XXZZ= -80.6294 YYZZ= -70.6867 XXYZ= 0.0065 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 2.239301555734D+02 E-N=-9.907328994248D+02 KE= 2.330405674363D+02 1|1|UNPC-CHWS-LAP72|FTS|RB3LYP|6-31G|C6H10|ECM10|07-Dec-2012|0||# opt= (calcfc,ts) freq rb3lyp/6-31g geom=connectivity||BOAT TS OPT 6-31G||0, 1|C,1.1272453907,1.2252488487,-0.1788183995|C,1.4320464012,0.000023756 9,0.4147275626|C,1.1272610372,-1.2253938211,-0.1784282516|C,-1.1272454 836,-1.2254079625,-0.178430112|C,-1.43204729,0.0000062103,0.4147243094 |C,-1.1272600616,1.225234714,-0.178821664|H,1.336593757,2.1523175027,0 .3467686113|H,1.6286145172,0.0001953569,1.4874010487|H,-1.628617818,0. 0001759738,1.4873973541|H,-1.1171245382,1.3071333639,-1.2621623119|H,- 1.3366213807,2.1523011817,0.3467640298|H,1.1171117696,1.3071482754,-1. 2621590033|H,1.3366223483,-2.1522921604,0.3474538204|H,1.1171289134,-1 .3076394116,-1.2617427868|H,-1.1171103511,-1.3076543514,-1.2617445563| H,-1.3365962114,-2.1523084774,0.3474523493||Version=EM64W-G09RevC.01|S tate=1-A|HF=-234.4929146|RMSD=8.957e-010|RMSF=2.426e-006|Dipole=0.,-0. 000004,-0.0276935|Quadrupole=-3.4831573,1.7869829,1.6961744,-0.0000332 ,-0.0000059,-0.0000123|PG=C01 [X(C6H10)]||@ THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 0 hours 5 minutes 5.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 07 15:39:36 2012. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G Freq ----------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,11=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=4,30=1/3; 99//99; Structure from the checkpoint file: C:\G09W\Scratch\Gau-1372.chk ----------------- BOAT TS OPT 6-31G ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1272453907,1.2252488487,-0.1788183995 C,0,1.4320464012,0.0000237569,0.4147275626 C,0,1.1272610372,-1.2253938211,-0.1784282516 C,0,-1.1272454836,-1.2254079625,-0.178430112 C,0,-1.43204729,0.0000062103,0.4147243094 C,0,-1.1272600616,1.225234714,-0.178821664 H,0,1.336593757,2.1523175027,0.3467686113 H,0,1.6286145172,0.0001953569,1.4874010487 H,0,-1.628617818,0.0001759738,1.4873973541 H,0,-1.1171245382,1.3071333639,-1.2621623119 H,0,-1.3366213807,2.1523011817,0.3467640298 H,0,1.1171117696,1.3071482754,-1.2621590033 H,0,1.3366223483,-2.1522921604,0.3474538204 H,0,1.1171289134,-1.3076394116,-1.2617427868 H,0,-1.1171103511,-1.3076543514,-1.2617445563 H,0,-1.3365962114,-2.1523084774,0.3474523493 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2545 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0861 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.4935 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.6845 calculate D2E/DX2 analytically ! ! R6 R(1,12) 1.0865 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3951 calculate D2E/DX2 analytically ! ! R8 R(2,5) 2.8641 calculate D2E/DX2 analytically ! ! R9 R(2,8) 1.0905 calculate D2E/DX2 analytically ! ! R10 R(3,4) 2.2545 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.0861 calculate D2E/DX2 analytically ! ! R12 R(3,14) 1.0865 calculate D2E/DX2 analytically ! ! R13 R(3,15) 2.4935 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.6845 calculate D2E/DX2 analytically ! ! R15 R(4,5) 1.3951 calculate D2E/DX2 analytically ! ! R16 R(4,13) 2.6845 calculate D2E/DX2 analytically ! ! R17 R(4,14) 2.4935 calculate D2E/DX2 analytically ! ! R18 R(4,15) 1.0865 calculate D2E/DX2 analytically ! ! R19 R(4,16) 1.0861 calculate D2E/DX2 analytically ! ! R20 R(5,6) 1.3951 calculate D2E/DX2 analytically ! ! R21 R(5,9) 1.0905 calculate D2E/DX2 analytically ! ! R22 R(6,7) 2.6845 calculate D2E/DX2 analytically ! ! R23 R(6,10) 1.0865 calculate D2E/DX2 analytically ! ! R24 R(6,11) 1.0861 calculate D2E/DX2 analytically ! ! R25 R(6,12) 2.4935 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 102.6192 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1094 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 114.2255 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 114.8669 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 119.5019 calculate D2E/DX2 analytically ! ! A6 A(7,1,10) 110.8379 calculate D2E/DX2 analytically ! ! A7 A(7,1,11) 77.7244 calculate D2E/DX2 analytically ! ! A8 A(7,1,12) 114.8342 calculate D2E/DX2 analytically ! ! A9 A(10,1,11) 41.201 calculate D2E/DX2 analytically ! ! A10 A(10,1,12) 63.6353 calculate D2E/DX2 analytically ! ! A11 A(11,1,12) 99.2434 calculate D2E/DX2 analytically ! ! A12 A(1,2,3) 122.8729 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 77.3808 calculate D2E/DX2 analytically ! ! A14 A(1,2,8) 117.2398 calculate D2E/DX2 analytically ! ! A15 A(3,2,5) 77.3808 calculate D2E/DX2 analytically ! ! A16 A(3,2,8) 117.2398 calculate D2E/DX2 analytically ! ! A17 A(5,2,8) 100.3843 calculate D2E/DX2 analytically ! ! A18 A(2,3,4) 102.6192 calculate D2E/DX2 analytically ! ! A19 A(2,3,13) 120.1093 calculate D2E/DX2 analytically ! ! A20 A(2,3,14) 119.5019 calculate D2E/DX2 analytically ! ! A21 A(2,3,15) 114.2255 calculate D2E/DX2 analytically ! ! A22 A(2,3,16) 114.8668 calculate D2E/DX2 analytically ! ! A23 A(13,3,14) 114.8341 calculate D2E/DX2 analytically ! ! A24 A(13,3,15) 110.8379 calculate D2E/DX2 analytically ! ! A25 A(13,3,16) 77.7244 calculate D2E/DX2 analytically ! ! A26 A(14,3,15) 63.6354 calculate D2E/DX2 analytically ! ! A27 A(14,3,16) 99.2435 calculate D2E/DX2 analytically ! ! A28 A(15,3,16) 41.2009 calculate D2E/DX2 analytically ! ! A29 A(3,4,5) 102.6192 calculate D2E/DX2 analytically ! ! A30 A(5,4,13) 114.8668 calculate D2E/DX2 analytically ! ! A31 A(5,4,14) 114.2255 calculate D2E/DX2 analytically ! ! A32 A(5,4,15) 119.5019 calculate D2E/DX2 analytically ! ! A33 A(5,4,16) 120.1093 calculate D2E/DX2 analytically ! ! A34 A(13,4,14) 41.2009 calculate D2E/DX2 analytically ! ! A35 A(13,4,15) 99.2434 calculate D2E/DX2 analytically ! ! A36 A(13,4,16) 77.7245 calculate D2E/DX2 analytically ! ! A37 A(14,4,15) 63.6354 calculate D2E/DX2 analytically ! ! A38 A(14,4,16) 110.8379 calculate D2E/DX2 analytically ! ! A39 A(15,4,16) 114.8341 calculate D2E/DX2 analytically ! ! A40 A(2,5,4) 77.3808 calculate D2E/DX2 analytically ! ! A41 A(2,5,6) 77.3808 calculate D2E/DX2 analytically ! ! A42 A(2,5,9) 100.3843 calculate D2E/DX2 analytically ! ! A43 A(4,5,6) 122.8729 calculate D2E/DX2 analytically ! ! A44 A(4,5,9) 117.2398 calculate D2E/DX2 analytically ! ! A45 A(6,5,9) 117.2398 calculate D2E/DX2 analytically ! ! A46 A(1,6,5) 102.6192 calculate D2E/DX2 analytically ! ! A47 A(5,6,7) 114.8668 calculate D2E/DX2 analytically ! ! A48 A(5,6,10) 119.5019 calculate D2E/DX2 analytically ! ! A49 A(5,6,11) 120.1094 calculate D2E/DX2 analytically ! ! A50 A(5,6,12) 114.2255 calculate D2E/DX2 analytically ! ! A51 A(7,6,10) 99.2435 calculate D2E/DX2 analytically ! ! A52 A(7,6,11) 77.7244 calculate D2E/DX2 analytically ! ! A53 A(7,6,12) 41.201 calculate D2E/DX2 analytically ! ! A54 A(10,6,11) 114.8342 calculate D2E/DX2 analytically ! ! A55 A(10,6,12) 63.6353 calculate D2E/DX2 analytically ! ! A56 A(11,6,12) 110.8378 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 65.717 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,8) -95.3073 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 176.7051 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,5) 110.9882 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,8) 15.6809 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) 41.3199 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,5) -24.397 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,8) -119.7043 calculate D2E/DX2 analytically ! ! D10 D(11,1,2,3) 86.8267 calculate D2E/DX2 analytically ! ! D11 D(11,1,2,5) 21.1097 calculate D2E/DX2 analytically ! ! D12 D(11,1,2,8) -74.1976 calculate D2E/DX2 analytically ! ! D13 D(12,1,2,3) -30.9265 calculate D2E/DX2 analytically ! ! D14 D(12,1,2,5) -96.6435 calculate D2E/DX2 analytically ! ! D15 D(12,1,2,8) 168.0492 calculate D2E/DX2 analytically ! ! D16 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,4) -65.717 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,13) -176.7052 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,14) 30.9266 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,15) -41.32 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) -86.8267 calculate D2E/DX2 analytically ! ! D22 D(5,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D23 D(5,2,3,13) -110.9883 calculate D2E/DX2 analytically ! ! D24 D(5,2,3,14) 96.6435 calculate D2E/DX2 analytically ! ! D25 D(5,2,3,15) 24.3969 calculate D2E/DX2 analytically ! ! D26 D(5,2,3,16) -21.1097 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) 95.3073 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,13) -15.6809 calculate D2E/DX2 analytically ! ! D29 D(8,2,3,14) -168.0491 calculate D2E/DX2 analytically ! ! D30 D(8,2,3,15) 119.7043 calculate D2E/DX2 analytically ! ! D31 D(8,2,3,16) 74.1976 calculate D2E/DX2 analytically ! ! D32 D(1,2,5,4) 128.3237 calculate D2E/DX2 analytically ! ! D33 D(1,2,5,6) 0.0 calculate D2E/DX2 analytically ! ! D34 D(1,2,5,9) -115.8381 calculate D2E/DX2 analytically ! ! D35 D(3,2,5,4) 0.0 calculate D2E/DX2 analytically ! ! D36 D(3,2,5,6) -128.3237 calculate D2E/DX2 analytically ! ! D37 D(3,2,5,9) 115.8382 calculate D2E/DX2 analytically ! ! D38 D(8,2,5,4) -115.8381 calculate D2E/DX2 analytically ! ! D39 D(8,2,5,6) 115.8382 calculate D2E/DX2 analytically ! ! D40 D(8,2,5,9) 0.0 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,2) 0.0 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) 65.7169 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,9) -95.3073 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,2) 21.1097 calculate D2E/DX2 analytically ! ! D46 D(13,4,5,6) 86.8266 calculate D2E/DX2 analytically ! ! D47 D(13,4,5,9) -74.1977 calculate D2E/DX2 analytically ! ! D48 D(14,4,5,2) -24.397 calculate D2E/DX2 analytically ! ! D49 D(14,4,5,6) 41.32 calculate D2E/DX2 analytically ! ! D50 D(14,4,5,9) -119.7043 calculate D2E/DX2 analytically ! ! D51 D(15,4,5,2) -96.6436 calculate D2E/DX2 analytically ! ! D52 D(15,4,5,6) -30.9266 calculate D2E/DX2 analytically ! ! D53 D(15,4,5,9) 168.0491 calculate D2E/DX2 analytically ! ! D54 D(16,4,5,2) 110.9882 calculate D2E/DX2 analytically ! ! D55 D(16,4,5,6) 176.7052 calculate D2E/DX2 analytically ! ! D56 D(16,4,5,9) 15.6809 calculate D2E/DX2 analytically ! ! D57 D(2,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D58 D(2,5,6,7) -21.1097 calculate D2E/DX2 analytically ! ! D59 D(2,5,6,10) 96.6435 calculate D2E/DX2 analytically ! ! D60 D(2,5,6,11) -110.9882 calculate D2E/DX2 analytically ! ! D61 D(2,5,6,12) 24.397 calculate D2E/DX2 analytically ! ! D62 D(4,5,6,1) -65.717 calculate D2E/DX2 analytically ! ! D63 D(4,5,6,7) -86.8267 calculate D2E/DX2 analytically ! ! D64 D(4,5,6,10) 30.9265 calculate D2E/DX2 analytically ! ! D65 D(4,5,6,11) -176.7052 calculate D2E/DX2 analytically ! ! D66 D(4,5,6,12) -41.32 calculate D2E/DX2 analytically ! ! D67 D(9,5,6,1) 95.3073 calculate D2E/DX2 analytically ! ! D68 D(9,5,6,7) 74.1976 calculate D2E/DX2 analytically ! ! D69 D(9,5,6,10) -168.0492 calculate D2E/DX2 analytically ! ! D70 D(9,5,6,11) -15.6809 calculate D2E/DX2 analytically ! ! D71 D(9,5,6,12) 119.7043 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 1.127245 1.225249 -0.178818 2 6 0 1.432046 0.000024 0.414728 3 6 0 1.127261 -1.225394 -0.178428 4 6 0 -1.127245 -1.225408 -0.178430 5 6 0 -1.432047 0.000006 0.414724 6 6 0 -1.127260 1.225235 -0.178822 7 1 0 1.336594 2.152318 0.346769 8 1 0 1.628615 0.000195 1.487401 9 1 0 -1.628618 0.000176 1.487397 10 1 0 -1.117125 1.307133 -1.262162 11 1 0 -1.336621 2.152301 0.346764 12 1 0 1.117112 1.307148 -1.262159 13 1 0 1.336622 -2.152292 0.347454 14 1 0 1.117129 -1.307639 -1.261743 15 1 0 -1.117110 -1.307654 -1.261745 16 1 0 -1.336596 -2.152308 0.347452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395126 0.000000 3 C 2.450643 1.395126 0.000000 4 C 3.329932 2.898878 2.254507 0.000000 5 C 2.898878 2.864094 2.898878 1.395126 0.000000 6 C 2.254505 2.898878 3.329932 2.450643 1.395126 7 H 1.086059 2.155481 3.424702 4.213712 3.507483 8 H 2.128007 1.090535 2.128006 3.445557 3.243191 9 H 3.445557 3.243191 3.445557 2.128006 1.090535 10 H 2.493499 3.319453 3.553230 2.754695 2.149350 11 H 2.684456 3.507483 4.213712 3.424702 2.155481 12 H 1.086479 2.149350 2.754695 3.553231 3.319453 13 H 3.424702 2.155480 1.086059 2.684458 3.507484 14 H 2.754696 2.149351 1.086479 2.493501 3.319455 15 H 3.553232 3.319455 2.493500 1.086479 2.149351 16 H 4.213712 3.507484 2.684458 1.086059 2.155480 6 7 8 9 10 6 C 0.000000 7 H 2.684456 0.000000 8 H 3.445557 2.453151 0.000000 9 H 2.128007 3.837346 3.257232 0.000000 10 H 1.086479 3.053478 4.099667 3.087044 0.000000 11 H 1.086059 2.673215 3.837348 2.453151 1.830610 12 H 2.493498 1.830610 3.087044 4.099667 2.234236 13 H 4.213712 4.304610 2.453149 3.837348 4.536448 14 H 3.553231 3.821881 3.087044 4.099668 3.439320 15 H 2.754696 4.536451 4.099668 3.087044 2.614788 16 H 3.424702 5.067124 3.837347 2.453149 3.821880 11 12 13 14 15 11 H 0.000000 12 H 3.053477 0.000000 13 H 5.067125 3.821880 0.000000 14 H 4.536449 2.614788 1.830609 0.000000 15 H 3.821881 3.439323 3.053479 2.234239 0.000000 16 H 4.304610 4.536449 2.673219 3.053480 1.830609 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 1.127253 -1.225293 0.178930 2 6 0 1.432046 -0.000066 -0.414616 3 6 0 1.127253 1.225350 0.178540 4 6 0 -1.127253 1.225350 0.178542 5 6 0 -1.432047 -0.000067 -0.414612 6 6 0 -1.127252 -1.225293 0.178934 7 1 0 1.336608 -2.152360 -0.346657 8 1 0 1.628614 -0.000236 -1.487289 9 1 0 -1.628618 -0.000238 -1.487285 10 1 0 -1.117116 -1.307192 1.262274 11 1 0 -1.336608 -2.152361 -0.346652 12 1 0 1.117120 -1.307192 1.262271 13 1 0 1.336608 2.152250 -0.347342 14 1 0 1.117120 1.307595 1.261855 15 1 0 -1.117119 1.307596 1.261856 16 1 0 -1.336610 2.152249 -0.347340 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4079491 3.4899551 2.2419040 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9301555734 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: C:\G09W\Scratch\Gau-1372.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) 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=4913536. SCF Done: E(RB3LYP) = -234.492914588 A.U. after 1 cycles Convg = 0.2976D-09 -V/T = 2.0062 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D+02 9.13D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D+01 8.48D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-01 7.65D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.77D-05 2.25D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-08 3.23D-05. 19 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-11 1.10D-06. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.97D-15 2.17D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 69.59 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18085 -10.18082 -10.18081 -10.18080 -10.17133 Alpha occ. eigenvalues -- -10.17124 -0.79727 -0.76188 -0.68539 -0.64337 Alpha occ. eigenvalues -- -0.56379 -0.52888 -0.47848 -0.45350 -0.43833 Alpha occ. eigenvalues -- -0.40450 -0.38168 -0.36642 -0.35821 -0.33953 Alpha occ. eigenvalues -- -0.33582 -0.22225 -0.21691 Alpha virt. eigenvalues -- 0.00098 0.00726 0.09644 0.11574 0.12808 Alpha virt. eigenvalues -- 0.13158 0.13925 0.17649 0.18760 0.18870 Alpha virt. eigenvalues -- 0.19426 0.23114 0.23351 0.27296 0.33308 Alpha virt. eigenvalues -- 0.36057 0.40868 0.50321 0.52144 0.55828 Alpha virt. eigenvalues -- 0.57277 0.57884 0.60092 0.63296 0.63962 Alpha virt. eigenvalues -- 0.66461 0.67485 0.69158 0.72072 0.72515 Alpha virt. eigenvalues -- 0.81011 0.81024 0.85722 0.87394 0.87400 Alpha virt. eigenvalues -- 0.90605 0.92076 0.95493 0.95503 0.97078 Alpha virt. eigenvalues -- 0.97687 0.99714 1.00947 1.08867 1.11873 Alpha virt. eigenvalues -- 1.15934 1.25746 1.34755 1.45770 1.67377 Alpha virt. eigenvalues -- 1.77632 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.074739 0.537850 -0.049776 -0.019645 -0.022451 0.107866 2 C 0.537850 4.799626 0.537850 -0.022451 -0.045333 -0.022451 3 C -0.049776 0.537850 5.074738 0.107865 -0.022451 -0.019645 4 C -0.019645 -0.022451 0.107865 5.074738 0.537850 -0.049776 5 C -0.022451 -0.045333 -0.022451 0.537850 4.799626 0.537850 6 C 0.107866 -0.022451 -0.019645 -0.049776 0.537850 5.074739 7 H 0.364768 -0.026520 0.005107 0.000179 0.000285 -0.006676 8 H -0.051078 0.379433 -0.051078 0.000263 -0.000924 0.000263 9 H 0.000263 -0.000924 0.000263 -0.051078 0.379433 -0.051078 10 H -0.011965 -0.001241 0.000941 -0.008013 -0.041022 0.375182 11 H -0.006676 0.000285 0.000179 0.005107 -0.026520 0.364768 12 H 0.375182 -0.041022 -0.008013 0.000941 -0.001241 -0.011965 13 H 0.005107 -0.026520 0.364768 -0.006676 0.000285 0.000179 14 H -0.008013 -0.041022 0.375182 -0.011965 -0.001241 0.000941 15 H 0.000941 -0.001241 -0.011965 0.375182 -0.041022 -0.008013 16 H 0.000179 0.000285 -0.006676 0.364768 -0.026520 0.005107 7 8 9 10 11 12 1 C 0.364768 -0.051078 0.000263 -0.011965 -0.006676 0.375182 2 C -0.026520 0.379433 -0.000924 -0.001241 0.000285 -0.041022 3 C 0.005107 -0.051078 0.000263 0.000941 0.000179 -0.008013 4 C 0.000179 0.000263 -0.051078 -0.008013 0.005107 0.000941 5 C 0.000285 -0.000924 0.379433 -0.041022 -0.026520 -0.001241 6 C -0.006676 0.000263 -0.051078 0.375182 0.364768 -0.011965 7 H 0.585592 -0.006785 0.000043 0.000704 -0.001353 -0.041679 8 H -0.006785 0.616135 -0.000243 -0.000039 0.000043 0.005331 9 H 0.000043 -0.000243 0.616135 0.005331 -0.006785 -0.000039 10 H 0.000704 -0.000039 0.005331 0.591993 -0.041679 -0.003643 11 H -0.001353 0.000043 -0.006785 -0.041679 0.585592 0.000704 12 H -0.041679 0.005331 -0.000039 -0.003643 0.000704 0.591993 13 H -0.000212 -0.006785 0.000043 -0.000007 -0.000001 -0.000001 14 H -0.000001 0.005331 -0.000039 -0.000107 -0.000007 0.004593 15 H -0.000007 -0.000039 0.005331 0.004593 -0.000001 -0.000107 16 H -0.000001 0.000043 -0.006785 -0.000001 -0.000212 -0.000007 13 14 15 16 1 C 0.005107 -0.008013 0.000941 0.000179 2 C -0.026520 -0.041022 -0.001241 0.000285 3 C 0.364768 0.375182 -0.011965 -0.006676 4 C -0.006676 -0.011965 0.375182 0.364768 5 C 0.000285 -0.001241 -0.041022 -0.026520 6 C 0.000179 0.000941 -0.008013 0.005107 7 H -0.000212 -0.000001 -0.000007 -0.000001 8 H -0.006785 0.005331 -0.000039 0.000043 9 H 0.000043 -0.000039 0.005331 -0.006785 10 H -0.000007 -0.000107 0.004593 -0.000001 11 H -0.000001 -0.000007 -0.000001 -0.000212 12 H -0.000001 0.004593 -0.000107 -0.000007 13 H 0.585592 -0.041679 0.000704 -0.001353 14 H -0.041679 0.591993 -0.003643 0.000704 15 H 0.000704 -0.003643 0.591993 -0.041679 16 H -0.001353 0.000704 -0.041679 0.585592 Mulliken atomic charges: 1 1 C -0.297291 2 C -0.026602 3 C -0.297291 4 C -0.297291 5 C -0.026602 6 C -0.297291 7 H 0.126554 8 H 0.110128 9 H 0.110128 10 H 0.128974 11 H 0.126554 12 H 0.128974 13 H 0.126554 14 H 0.128974 15 H 0.128974 16 H 0.126554 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041763 2 C 0.083525 3 C -0.041763 4 C -0.041763 5 C 0.083525 6 C -0.041762 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.061234 2 C -0.111586 3 C 0.061234 4 C 0.061234 5 C -0.111586 6 C 0.061234 7 H -0.002131 8 H 0.006748 9 H 0.006748 10 H -0.006684 11 H -0.002131 12 H -0.006684 13 H -0.002131 14 H -0.006684 15 H -0.006684 16 H -0.002131 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.052419 2 C -0.104838 3 C 0.052419 4 C 0.052419 5 C -0.104838 6 C 0.052419 7 H 0.000000 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): = 613.5386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0704 Tot= 0.0704 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7145 YY= -35.6260 ZZ= -35.7481 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6850 YY= 2.4036 ZZ= 2.2814 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0007 ZZZ= 1.0674 XYY= 0.0000 XXY= -0.0004 XXZ= -2.5771 XZZ= 0.0000 YZZ= 0.0006 YYZ= -1.3513 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -448.3734 YYYY= -321.2134 ZZZZ= -95.4518 XXXY= 0.0000 XXXZ= 0.0002 YYYX= 0.0000 YYYZ= 0.0174 ZZZX= 0.0002 ZZZY= 0.0186 XXYY= -121.5415 XXZZ= -80.6294 YYZZ= -70.6867 XXYZ= 0.0065 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 2.239301555734D+02 E-N=-9.907328994386D+02 KE= 2.330405674431D+02 Exact polarizability: 72.549 0.000 81.472 0.000 -0.004 54.756 Approx polarizability: 121.027 0.000 141.853 0.000 -0.010 78.697 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 --- -504.3411 -13.9570 -0.0007 -0.0004 0.0006 12.8743 Low frequencies --- 19.9867 136.0559 261.3976 ****** 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 -- -504.3403 136.0193 261.3976 Red. masses -- 8.9625 2.2860 6.7409 Frc consts -- 1.3432 0.0249 0.2714 IR Inten -- 1.3283 0.0000 0.2650 Atom AN X Y Z X Y Z X Y Z 1 6 0.42 0.03 -0.01 -0.01 0.04 0.16 0.34 -0.01 0.01 2 6 0.00 -0.06 0.00 0.00 -0.04 0.00 0.16 0.00 -0.02 3 6 -0.42 0.03 0.01 0.01 0.04 -0.16 0.34 0.01 0.01 4 6 0.42 0.03 0.01 0.01 -0.04 0.16 -0.34 0.01 0.01 5 6 0.00 -0.06 0.00 0.00 0.04 0.00 -0.16 0.00 -0.02 6 6 -0.42 0.03 -0.01 -0.01 -0.04 -0.16 -0.34 -0.01 0.01 7 1 0.22 -0.01 -0.02 0.04 -0.04 0.33 0.28 -0.02 0.01 8 1 0.00 0.00 0.00 0.00 -0.19 0.00 0.21 0.00 -0.01 9 1 0.00 0.00 0.00 0.00 0.19 0.00 -0.21 0.00 -0.01 10 1 0.14 0.03 -0.03 -0.11 -0.22 -0.18 -0.13 0.02 0.01 11 1 -0.22 -0.01 -0.02 0.04 0.04 -0.33 -0.28 -0.02 0.01 12 1 -0.14 0.03 -0.03 -0.11 0.22 0.18 0.13 0.02 0.01 13 1 -0.22 -0.01 0.02 -0.04 -0.04 -0.33 0.28 0.02 0.01 14 1 0.14 0.03 0.03 0.11 0.22 -0.18 0.13 -0.02 0.01 15 1 -0.14 0.03 0.03 0.11 -0.22 0.18 -0.13 -0.02 0.01 16 1 0.22 -0.01 0.02 -0.04 0.04 0.33 -0.28 0.02 0.01 4 5 6 A A A Frequencies -- 331.4922 381.1932 403.8204 Red. masses -- 4.3820 2.0414 2.0702 Frc consts -- 0.2837 0.1748 0.1989 IR Inten -- 0.0000 4.2717 0.2541 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.16 -0.04 0.07 0.00 0.08 -0.05 -0.03 -0.04 2 6 0.00 0.13 0.00 -0.15 0.00 0.00 0.17 0.00 0.10 3 6 0.20 0.16 0.04 0.07 0.00 0.08 -0.05 0.03 -0.04 4 6 0.20 -0.16 -0.04 0.07 0.00 -0.08 0.05 0.03 -0.04 5 6 0.00 -0.13 0.00 -0.15 0.00 0.00 -0.17 0.00 0.10 6 6 -0.20 -0.16 0.04 0.07 0.00 -0.08 0.05 -0.03 -0.04 7 1 -0.25 0.15 -0.04 0.01 0.00 0.06 0.07 0.02 -0.09 8 1 0.00 0.16 0.00 -0.53 0.00 -0.07 0.52 0.00 0.16 9 1 0.00 -0.16 0.00 -0.53 0.00 0.07 -0.52 0.00 0.16 10 1 -0.22 -0.16 0.04 0.27 -0.02 -0.09 0.20 -0.14 -0.06 11 1 -0.25 -0.15 0.04 0.01 0.00 -0.06 -0.07 0.02 -0.09 12 1 -0.22 0.16 -0.04 0.27 0.02 0.09 -0.20 -0.14 -0.06 13 1 0.25 0.15 0.04 0.01 0.00 0.06 0.07 -0.02 -0.09 14 1 0.22 0.16 0.04 0.27 -0.02 0.09 -0.20 0.14 -0.06 15 1 0.22 -0.16 -0.04 0.27 0.02 -0.09 0.20 0.14 -0.06 16 1 0.25 -0.15 -0.04 0.01 0.00 -0.06 -0.07 -0.02 -0.09 7 8 9 A A A Frequencies -- 415.8624 444.9644 751.4750 Red. masses -- 1.7325 1.8169 1.3832 Frc consts -- 0.1765 0.2120 0.4602 IR Inten -- 3.1094 0.1668 0.1190 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.03 -0.03 0.09 0.03 0.00 -0.03 -0.01 2 6 -0.02 0.00 0.12 0.09 0.00 -0.10 -0.12 0.00 0.00 3 6 0.01 0.09 -0.03 -0.03 -0.09 0.03 0.00 0.03 -0.01 4 6 0.01 -0.09 0.03 0.03 -0.09 0.03 0.00 0.03 -0.01 5 6 -0.02 0.00 -0.12 -0.09 0.00 -0.10 0.12 0.00 0.00 6 6 0.01 0.09 0.03 0.03 0.09 0.03 0.00 -0.03 -0.01 7 1 -0.02 0.04 -0.28 0.00 -0.04 0.26 0.39 -0.02 0.12 8 1 -0.08 0.00 0.11 0.23 0.00 -0.07 0.21 0.00 0.06 9 1 -0.08 0.00 -0.11 -0.23 0.00 -0.07 -0.21 0.00 0.06 10 1 0.07 0.37 0.06 0.09 0.35 0.05 0.22 0.07 -0.01 11 1 -0.02 -0.04 0.28 0.00 -0.04 0.26 -0.39 -0.02 0.12 12 1 0.07 -0.37 -0.06 -0.09 0.35 0.05 -0.22 0.07 -0.01 13 1 -0.02 -0.04 -0.28 0.00 0.04 0.26 0.39 0.02 0.12 14 1 0.07 0.37 -0.06 -0.09 -0.35 0.05 -0.22 -0.07 -0.01 15 1 0.07 -0.37 0.06 0.09 -0.35 0.05 0.22 -0.07 -0.01 16 1 -0.02 0.04 0.28 0.00 0.04 0.26 -0.39 0.02 0.12 10 11 12 A A A Frequencies -- 776.0683 785.4347 842.3409 Red. masses -- 1.4130 1.0952 1.0929 Frc consts -- 0.5014 0.3981 0.4569 IR Inten -- 37.1831 1.3391 15.1776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.02 -0.02 -0.01 -0.04 0.00 0.03 -0.02 2 6 0.12 0.00 0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 3 6 -0.03 -0.03 0.02 0.02 -0.01 0.04 0.00 0.03 0.02 4 6 -0.03 0.03 -0.02 -0.02 -0.01 0.04 0.00 0.03 0.02 5 6 0.12 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 6 6 -0.03 -0.03 -0.02 0.02 -0.01 -0.04 0.00 0.03 -0.02 7 1 -0.41 -0.01 -0.06 0.28 -0.06 0.18 -0.39 -0.05 -0.02 8 1 -0.30 0.00 -0.07 0.00 0.04 0.00 0.00 -0.05 0.00 9 1 -0.30 0.00 0.07 0.00 0.04 0.00 0.00 -0.05 0.00 10 1 0.14 0.02 -0.02 0.32 0.16 -0.03 0.30 0.06 -0.02 11 1 -0.41 0.01 0.06 -0.28 -0.06 0.18 0.39 -0.05 -0.02 12 1 0.14 -0.02 0.02 -0.32 0.16 -0.03 -0.30 0.06 -0.02 13 1 -0.41 0.01 -0.06 -0.28 -0.06 -0.18 0.39 -0.05 0.02 14 1 0.14 0.02 0.02 0.32 0.16 0.03 0.30 0.06 0.02 15 1 0.14 -0.02 -0.02 -0.32 0.16 0.03 -0.30 0.06 0.02 16 1 -0.41 -0.01 0.06 0.28 -0.06 -0.18 -0.39 -0.05 0.02 13 14 15 A A A Frequencies -- 857.5077 974.4611 991.8725 Red. masses -- 1.1380 1.1026 1.2403 Frc consts -- 0.4930 0.6169 0.7189 IR Inten -- 0.0000 0.0000 3.5893 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.05 -0.01 0.02 0.04 -0.05 -0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.07 0.00 0.00 3 6 -0.01 0.02 -0.05 0.01 0.02 -0.04 -0.05 0.02 0.00 4 6 -0.01 -0.02 0.05 0.01 -0.02 0.04 0.05 0.02 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.07 0.00 0.00 6 6 0.01 -0.02 -0.05 -0.01 -0.02 -0.04 0.05 -0.02 0.00 7 1 -0.32 0.05 -0.14 0.16 0.18 -0.19 0.34 0.02 0.07 8 1 0.00 -0.08 0.00 0.00 -0.23 0.00 -0.23 0.00 -0.06 9 1 0.00 0.08 0.00 0.00 0.23 0.00 0.23 0.00 -0.06 10 1 0.32 0.11 -0.05 -0.17 0.31 -0.01 -0.31 0.02 0.01 11 1 -0.32 -0.05 0.14 0.16 -0.18 0.19 -0.34 0.02 0.07 12 1 0.32 -0.11 0.05 -0.17 -0.31 0.01 0.31 0.02 0.01 13 1 0.32 0.05 0.14 -0.16 0.18 0.19 0.34 -0.02 0.07 14 1 -0.32 -0.11 -0.05 0.17 -0.31 -0.01 0.31 -0.02 0.01 15 1 -0.32 0.11 0.05 0.17 0.31 0.01 -0.31 -0.02 0.01 16 1 0.32 -0.05 -0.14 -0.16 -0.18 -0.19 -0.34 -0.02 0.07 16 17 18 A A A Frequencies -- 1002.3167 1029.7756 1030.0863 Red. masses -- 1.0975 1.2486 1.4299 Frc consts -- 0.6496 0.7801 0.8939 IR Inten -- 0.3015 0.0000 2.6493 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.04 -0.07 -0.01 0.00 0.07 -0.05 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 0.00 -0.03 3 6 0.01 0.02 -0.04 0.07 -0.01 0.00 0.07 0.05 0.01 4 6 -0.01 0.02 -0.04 0.07 0.01 0.00 0.07 -0.05 -0.01 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 0.00 0.03 6 6 0.01 0.02 0.04 -0.07 0.01 0.00 0.07 0.05 -0.01 7 1 0.13 0.17 -0.18 0.33 0.05 0.04 -0.34 -0.15 0.04 8 1 0.00 -0.26 0.00 0.00 -0.01 0.00 0.16 0.00 0.01 9 1 0.00 -0.26 0.00 0.00 0.01 0.00 0.16 0.00 -0.01 10 1 0.23 -0.28 0.01 0.36 -0.01 -0.01 -0.29 0.00 0.00 11 1 -0.13 0.17 -0.18 0.33 -0.05 -0.04 -0.34 0.15 -0.04 12 1 -0.23 -0.28 0.01 0.36 0.01 0.01 -0.29 0.00 0.00 13 1 -0.13 0.17 0.18 -0.33 0.05 -0.04 -0.34 0.15 0.04 14 1 0.23 -0.28 -0.01 -0.36 0.01 -0.01 -0.29 0.00 0.00 15 1 -0.23 -0.28 -0.01 -0.36 -0.01 0.01 -0.29 0.00 0.00 16 1 0.13 0.17 0.18 -0.33 -0.05 0.04 -0.34 -0.15 -0.04 19 20 21 A A A Frequencies -- 1047.1605 1049.4203 1082.4543 Red. masses -- 1.4582 1.3333 1.4404 Frc consts -- 0.9421 0.8651 0.9943 IR Inten -- 0.1438 52.1564 8.6666 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 0.01 0.01 0.07 0.03 0.04 0.09 0.00 2 6 -0.06 0.00 0.00 -0.07 0.00 -0.01 0.00 0.00 0.01 3 6 -0.01 -0.09 0.01 0.01 -0.07 0.03 0.04 -0.09 0.00 4 6 0.01 -0.09 0.01 0.01 0.07 -0.03 0.04 0.09 0.00 5 6 0.06 0.00 0.00 -0.07 0.00 0.01 0.00 0.00 -0.01 6 6 0.01 0.09 0.01 0.01 -0.07 -0.03 0.04 -0.09 0.00 7 1 0.09 0.24 -0.21 -0.16 0.14 -0.17 0.04 0.21 -0.19 8 1 0.37 0.00 0.08 0.49 0.00 0.10 -0.27 0.00 -0.03 9 1 -0.37 0.00 0.08 0.49 0.00 -0.10 -0.27 0.00 0.03 10 1 -0.23 -0.08 0.00 0.20 0.06 -0.02 -0.34 0.09 0.03 11 1 -0.09 0.24 -0.21 -0.16 -0.14 0.17 0.04 -0.21 0.19 12 1 0.23 -0.08 0.00 0.20 -0.06 0.02 -0.34 -0.09 -0.03 13 1 0.09 -0.24 -0.21 -0.16 -0.14 -0.17 0.04 -0.21 -0.19 14 1 0.23 0.08 0.00 0.20 0.06 0.02 -0.34 0.09 -0.03 15 1 -0.23 0.08 0.00 0.20 -0.06 -0.02 -0.34 -0.09 0.03 16 1 -0.09 -0.24 -0.21 -0.16 0.14 0.17 0.04 0.21 0.19 22 23 24 A A A Frequencies -- 1085.6172 1300.2283 1308.3231 Red. masses -- 1.3652 2.2222 2.0812 Frc consts -- 0.9480 2.2134 2.0989 IR Inten -- 0.1025 0.8668 0.2890 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 0.01 0.03 0.03 -0.09 0.02 0.03 -0.09 2 6 -0.03 0.00 -0.05 -0.05 0.00 0.18 -0.04 0.00 0.17 3 6 -0.01 0.08 0.01 0.03 -0.03 -0.09 0.02 -0.03 -0.09 4 6 0.01 0.08 0.01 0.03 0.03 0.09 -0.02 -0.03 -0.09 5 6 0.03 0.00 -0.05 -0.05 0.00 -0.18 0.04 0.00 0.17 6 6 0.01 -0.08 0.01 0.03 -0.03 0.09 -0.02 0.03 -0.09 7 1 -0.14 -0.17 0.11 -0.11 -0.03 0.01 -0.08 -0.05 0.03 8 1 0.44 0.00 0.04 -0.06 0.00 0.18 -0.04 0.00 0.18 9 1 -0.44 0.00 0.04 -0.06 0.00 -0.18 0.04 0.00 0.18 10 1 -0.28 0.04 0.03 0.05 -0.43 0.07 -0.15 0.41 -0.06 11 1 0.14 -0.17 0.11 -0.11 0.03 -0.01 0.08 -0.05 0.03 12 1 0.28 0.04 0.03 0.05 0.43 -0.07 0.15 0.41 -0.06 13 1 -0.14 0.17 0.11 -0.11 0.03 0.01 -0.08 0.05 0.03 14 1 0.28 -0.04 0.03 0.05 -0.43 -0.07 0.15 -0.41 -0.06 15 1 -0.28 -0.04 0.03 0.05 0.43 0.07 -0.15 -0.41 -0.06 16 1 0.14 0.17 0.11 -0.11 -0.03 -0.01 0.08 0.05 0.03 25 26 27 A A A Frequencies -- 1310.7071 1333.1684 1474.5775 Red. masses -- 1.3909 1.2552 1.3221 Frc consts -- 1.4078 1.3144 1.6938 IR Inten -- 0.3284 0.0000 6.9227 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.05 -0.02 -0.04 0.05 0.01 -0.01 -0.03 2 6 0.00 0.09 0.00 0.00 0.05 0.00 0.00 0.11 0.00 3 6 -0.01 -0.04 -0.05 0.02 -0.04 -0.05 -0.01 -0.01 0.03 4 6 0.01 -0.04 -0.05 0.02 0.04 0.05 0.01 -0.01 0.03 5 6 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 -0.01 -0.04 0.05 -0.02 0.04 -0.05 -0.01 -0.01 -0.03 7 1 -0.06 -0.07 0.06 0.01 -0.04 0.05 -0.06 -0.20 0.27 8 1 0.00 0.57 0.00 0.00 0.64 0.00 0.00 -0.40 0.00 9 1 0.00 0.57 0.00 0.00 -0.64 0.00 0.00 -0.40 0.00 10 1 0.16 -0.20 0.04 -0.03 0.19 -0.05 -0.01 -0.21 -0.03 11 1 0.06 -0.07 0.06 0.01 0.04 -0.05 0.06 -0.20 0.27 12 1 -0.16 -0.20 0.04 -0.03 -0.19 0.05 0.01 -0.21 -0.03 13 1 0.06 -0.07 -0.06 -0.01 -0.04 -0.05 0.06 -0.20 -0.27 14 1 0.16 -0.20 -0.04 0.03 -0.19 -0.05 -0.01 -0.21 0.03 15 1 -0.16 -0.20 -0.04 0.03 0.19 0.05 0.01 -0.21 0.03 16 1 -0.06 -0.07 -0.06 -0.01 0.04 0.05 -0.06 -0.20 -0.27 28 29 30 A A A Frequencies -- 1484.0068 1551.7408 1565.1951 Red. masses -- 1.1799 1.3073 1.2702 Frc consts -- 1.5310 1.8547 1.8335 IR Inten -- 0.0000 0.0529 7.1105 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 -0.01 -0.07 0.04 -0.01 -0.06 0.04 2 6 0.00 0.08 0.00 0.02 0.00 -0.03 0.02 0.00 -0.03 3 6 0.00 0.01 0.02 -0.01 0.07 0.04 -0.01 0.06 0.04 4 6 0.00 -0.01 -0.02 -0.01 -0.07 -0.04 0.01 0.06 0.04 5 6 0.00 -0.08 0.00 0.02 0.00 0.03 -0.02 0.00 -0.03 6 6 0.00 -0.01 0.02 -0.01 0.07 -0.04 0.01 -0.06 0.04 7 1 -0.03 -0.20 0.31 0.03 0.16 -0.33 0.02 0.16 -0.33 8 1 0.00 -0.25 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 9 1 0.00 0.25 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 10 1 0.04 0.28 0.03 -0.04 -0.31 -0.06 0.06 0.32 0.06 11 1 -0.03 0.20 -0.31 0.03 -0.16 0.33 -0.02 0.16 -0.33 12 1 0.04 -0.28 -0.03 -0.04 0.31 0.06 -0.06 0.32 0.06 13 1 0.03 -0.20 -0.31 0.03 -0.16 -0.33 0.02 -0.16 -0.33 14 1 -0.04 -0.28 0.03 -0.04 -0.31 0.06 -0.06 -0.32 0.06 15 1 -0.04 0.28 -0.03 -0.04 0.31 -0.06 0.06 -0.32 0.06 16 1 0.03 0.20 0.31 0.03 0.16 0.33 -0.02 -0.16 -0.33 31 32 33 A A A Frequencies -- 1579.7070 1640.6173 3141.0818 Red. masses -- 1.8640 3.5192 1.0824 Frc consts -- 2.7406 5.5809 6.2921 IR Inten -- 0.0355 0.0000 7.7769 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 0.03 0.02 0.14 -0.04 0.00 -0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 -0.01 0.00 0.06 3 6 -0.01 -0.09 -0.03 -0.02 0.14 0.04 0.00 0.01 0.00 4 6 0.01 -0.09 -0.03 -0.02 -0.14 -0.04 0.00 -0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 -0.01 0.00 -0.06 6 6 -0.01 -0.09 0.03 0.02 -0.14 0.04 0.00 0.01 0.00 7 1 -0.05 0.06 -0.26 0.01 0.02 0.19 -0.03 0.12 0.07 8 1 0.00 -0.27 0.00 0.00 0.36 0.00 0.12 0.00 -0.66 9 1 0.00 -0.27 0.00 0.00 -0.36 0.00 0.12 0.00 0.66 10 1 0.09 0.33 0.06 0.02 0.29 0.09 0.00 0.00 0.05 11 1 0.05 0.06 -0.26 0.01 -0.02 -0.19 -0.03 -0.12 -0.07 12 1 -0.09 0.33 0.06 0.02 -0.29 -0.09 0.00 0.00 -0.05 13 1 0.05 0.06 0.26 -0.01 0.02 -0.19 -0.03 -0.12 0.07 14 1 0.09 0.33 -0.06 -0.02 -0.29 0.09 0.00 0.00 -0.05 15 1 -0.09 0.33 -0.06 -0.02 0.29 -0.09 0.00 0.00 0.05 16 1 -0.05 0.06 0.26 -0.01 -0.02 0.19 -0.03 0.12 -0.07 34 35 36 A A A Frequencies -- 3144.5508 3152.1043 3155.7557 Red. masses -- 1.0843 1.0588 1.0635 Frc consts -- 6.3169 6.1982 6.2404 IR Inten -- 35.3362 0.0000 14.4105 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 -0.03 0.02 2 6 0.01 0.00 -0.06 0.00 0.01 0.00 0.00 0.00 -0.02 3 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 4 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 5 6 -0.01 0.00 -0.06 0.00 -0.01 0.00 0.00 0.00 0.02 6 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 7 1 0.02 -0.11 -0.06 -0.05 0.26 0.16 -0.05 0.24 0.15 8 1 -0.13 0.00 0.67 0.00 0.00 0.00 -0.03 0.00 0.16 9 1 0.13 0.00 0.67 0.00 0.00 0.00 -0.03 0.00 -0.16 10 1 0.00 0.00 0.03 0.01 -0.02 0.39 0.01 -0.02 0.39 11 1 -0.02 -0.11 -0.06 -0.05 -0.26 -0.16 -0.05 -0.24 -0.15 12 1 0.00 0.00 0.03 0.01 0.02 -0.39 0.01 0.02 -0.39 13 1 0.02 0.10 -0.06 0.05 0.26 -0.16 -0.05 -0.24 0.15 14 1 0.00 0.00 0.03 -0.01 0.02 0.39 0.01 -0.02 -0.39 15 1 0.00 0.00 0.03 -0.01 -0.02 -0.39 0.01 0.02 0.39 16 1 -0.02 0.10 -0.06 0.05 -0.26 0.16 -0.05 0.24 -0.15 37 38 39 A A A Frequencies -- 3161.2368 3166.8964 3238.5408 Red. masses -- 1.0556 1.0611 1.1153 Frc consts -- 6.2151 6.2704 6.8917 IR Inten -- 30.2203 5.5041 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.03 -0.02 -0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 -0.03 -0.02 0.00 -0.03 -0.02 0.01 0.03 -0.04 4 6 0.00 -0.03 -0.02 0.00 -0.03 -0.02 0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.00 -0.03 0.02 0.00 0.03 -0.02 -0.01 -0.03 -0.04 7 1 -0.06 0.28 0.17 0.06 -0.27 -0.16 0.07 -0.34 -0.19 8 1 0.00 0.00 0.00 0.03 0.00 -0.13 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.03 0.00 -0.13 0.00 0.00 0.00 10 1 -0.01 0.02 -0.37 0.01 -0.02 0.37 0.01 -0.03 0.31 11 1 0.06 0.28 0.17 -0.06 -0.27 -0.16 0.07 0.34 0.19 12 1 0.01 0.02 -0.37 -0.01 -0.02 0.37 0.01 0.03 -0.31 13 1 0.06 0.28 -0.17 0.06 0.27 -0.16 -0.07 -0.34 0.19 14 1 -0.01 0.02 0.37 -0.01 0.02 0.37 -0.01 0.03 0.31 15 1 0.01 0.02 0.37 0.01 0.02 0.37 -0.01 -0.03 -0.31 16 1 -0.06 0.28 -0.17 -0.06 0.27 -0.16 -0.07 0.34 -0.19 40 41 42 A A A Frequencies -- 3241.0357 3250.1161 3255.6024 Red. masses -- 1.1148 1.1138 1.1136 Frc consts -- 6.8994 6.9317 6.9543 IR Inten -- 1.6992 16.2379 55.5342 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 4 6 -0.01 0.03 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.07 -0.33 -0.19 -0.07 0.32 0.18 0.07 -0.31 -0.17 8 1 0.02 0.00 -0.11 0.00 0.00 0.00 0.02 0.00 -0.11 9 1 0.02 0.00 0.11 0.00 0.00 0.00 -0.02 0.00 -0.11 10 1 0.01 -0.03 0.30 0.01 -0.03 0.33 -0.01 0.03 -0.33 11 1 0.07 0.33 0.19 0.07 0.32 0.18 -0.07 -0.31 -0.17 12 1 0.01 0.03 -0.30 -0.01 -0.03 0.33 0.01 0.03 -0.33 13 1 0.07 0.33 -0.19 0.07 0.32 -0.18 0.07 0.31 -0.17 14 1 0.01 -0.03 -0.30 0.01 -0.03 -0.33 0.01 -0.03 -0.33 15 1 0.01 0.03 0.30 -0.01 -0.03 -0.33 -0.01 -0.03 -0.33 16 1 0.07 -0.33 0.19 -0.07 0.32 -0.18 -0.07 0.31 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 -- 409.42878 517.12448 805.00377 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00016 Z 0.00000 -0.00016 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21155 0.16749 0.10759 Rotational constants (GHZ): 4.40795 3.48996 2.24190 1 imaginary frequencies ignored. Zero-point vibrational energy 371655.4 (Joules/Mol) 88.82777 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.70 376.09 476.94 548.45 581.01 (Kelvin) 598.33 640.20 1081.20 1116.59 1130.06 1211.94 1233.76 1402.03 1427.08 1442.11 1481.62 1482.06 1506.63 1509.88 1557.41 1561.96 1870.74 1882.38 1885.81 1918.13 2121.59 2135.15 2232.61 2251.96 2272.84 2360.48 4519.31 4524.30 4535.17 4540.42 4548.31 4556.45 4659.53 4663.12 4676.19 4684.08 Zero-point correction= 0.141556 (Hartree/Particle) Thermal correction to Energy= 0.147860 Thermal correction to Enthalpy= 0.148804 Thermal correction to Gibbs Free Energy= 0.112135 Sum of electronic and zero-point Energies= -234.351359 Sum of electronic and thermal Energies= -234.345054 Sum of electronic and thermal Enthalpies= -234.344110 Sum of electronic and thermal Free Energies= -234.380779 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.784 24.313 77.177 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.636 Vibrational 91.006 18.351 11.412 Vibration 1 0.614 1.917 2.859 Vibration 2 0.669 1.743 1.652 Vibration 3 0.714 1.613 1.253 Vibration 4 0.751 1.510 1.034 Vibration 5 0.769 1.462 0.949 Vibration 6 0.779 1.436 0.906 Vibration 7 0.804 1.372 0.811 Q Log10(Q) Ln(Q) Total Bot 0.263927D-51 -51.578517 -118.763923 Total V=0 0.340892D+14 13.532617 31.160002 Vib (Bot) 0.611018D-64 -64.213946 -147.858075 Vib (Bot) 1 0.149649D+01 0.175073 0.403120 Vib (Bot) 2 0.742539D+00 -0.129281 -0.297680 Vib (Bot) 3 0.563134D+00 -0.249388 -0.574237 Vib (Bot) 4 0.473919D+00 -0.324296 -0.746719 Vib (Bot) 5 0.440138D+00 -0.356411 -0.820668 Vib (Bot) 6 0.423561D+00 -0.373084 -0.859058 Vib (Bot) 7 0.386966D+00 -0.412327 -0.949418 Vib (V=0) 0.789201D+01 0.897187 2.065851 Vib (V=0) 1 0.207781D+01 0.317605 0.731312 Vib (V=0) 2 0.139519D+01 0.144633 0.333030 Vib (V=0) 3 0.125307D+01 0.097977 0.225600 Vib (V=0) 4 0.118891D+01 0.075150 0.173038 Vib (V=0) 5 0.116612D+01 0.066745 0.153685 Vib (V=0) 6 0.115529D+01 0.062691 0.144351 Vib (V=0) 7 0.113225D+01 0.053943 0.124209 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.147786D+06 5.169632 11.903518 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001515 -0.000001112 0.000000932 2 6 0.000009579 -0.000000001 0.000002542 3 6 -0.000001618 0.000001158 0.000000832 4 6 0.000001619 0.000001146 0.000000834 5 6 -0.000009579 0.000000003 0.000002542 6 6 0.000001515 -0.000001122 0.000000929 7 1 0.000001450 0.000001245 0.000001039 8 1 -0.000001200 0.000000026 -0.000001766 9 1 0.000001199 0.000000029 -0.000001765 10 1 -0.000002057 -0.000000210 -0.000002377 11 1 -0.000001449 0.000001242 0.000001047 12 1 0.000002055 -0.000000220 -0.000002376 13 1 0.000001488 -0.000001299 0.000001114 14 1 0.000002030 0.000000205 -0.000002317 15 1 -0.000002030 0.000000213 -0.000002317 16 1 -0.000001489 -0.000001302 0.000001107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009579 RMS 0.000002425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002980 RMS 0.000000641 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 --- -0.01350 0.00199 0.00363 0.00505 0.00606 Eigenvalues --- 0.01091 0.01109 0.01217 0.01348 0.01353 Eigenvalues --- 0.01366 0.01534 0.01544 0.01594 0.02057 Eigenvalues --- 0.02390 0.03212 0.04356 0.05884 0.06204 Eigenvalues --- 0.07843 0.07993 0.08407 0.09107 0.09144 Eigenvalues --- 0.09714 0.09783 0.09934 0.27082 0.27379 Eigenvalues --- 0.27689 0.27818 0.28349 0.28491 0.30738 Eigenvalues --- 0.31492 0.34708 0.35046 0.36810 0.37003 Eigenvalues --- 0.38927 0.51392 Eigenvectors required to have negative eigenvalues: R2 R10 R22 R5 R14 1 0.33921 -0.33920 0.24400 0.24400 -0.24400 R16 R4 R25 R17 R13 1 -0.24400 0.13839 0.13839 -0.13839 -0.13839 Angle between quadratic step and forces= 51.66 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002055 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R2 4.26040 0.00000 0.00000 0.00010 0.00010 4.26050 R3 2.05235 0.00000 0.00000 0.00001 0.00001 2.05236 R4 4.71203 0.00000 0.00000 0.00012 0.00012 4.71214 R5 5.07289 0.00000 0.00000 0.00011 0.00011 5.07300 R6 2.05315 0.00000 0.00000 0.00001 0.00001 2.05316 R7 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R8 5.41235 0.00000 0.00000 0.00013 0.00013 5.41248 R9 2.06081 0.00000 0.00000 -0.00001 -0.00001 2.06081 R10 4.26040 0.00000 0.00000 0.00010 0.00010 4.26050 R11 2.05235 0.00000 0.00000 0.00001 0.00001 2.05236 R12 2.05315 0.00000 0.00000 0.00001 0.00001 2.05316 R13 4.71203 0.00000 0.00000 0.00011 0.00011 4.71215 R14 5.07289 0.00000 0.00000 0.00011 0.00011 5.07300 R15 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R16 5.07289 0.00000 0.00000 0.00011 0.00011 5.07300 R17 4.71203 0.00000 0.00000 0.00011 0.00011 4.71215 R18 2.05315 0.00000 0.00000 0.00001 0.00001 2.05316 R19 2.05235 0.00000 0.00000 0.00001 0.00001 2.05236 R20 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R21 2.06081 0.00000 0.00000 -0.00001 -0.00001 2.06081 R22 5.07289 0.00000 0.00000 0.00011 0.00011 5.07300 R23 2.05315 0.00000 0.00000 0.00001 0.00001 2.05316 R24 2.05235 0.00000 0.00000 0.00001 0.00001 2.05236 R25 4.71203 0.00000 0.00000 0.00012 0.00012 4.71214 A1 1.79104 0.00000 0.00000 0.00001 0.00001 1.79105 A2 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A3 1.99361 0.00000 0.00000 0.00000 0.00000 1.99361 A4 2.00481 0.00000 0.00000 0.00000 0.00000 2.00481 A5 2.08570 0.00000 0.00000 -0.00001 -0.00001 2.08569 A6 1.93449 0.00000 0.00000 0.00000 0.00000 1.93449 A7 1.35655 0.00000 0.00000 0.00002 0.00002 1.35656 A8 2.00423 0.00000 0.00000 0.00000 0.00000 2.00424 A9 0.71909 0.00000 0.00000 -0.00001 -0.00001 0.71908 A10 1.11065 0.00000 0.00000 0.00002 0.00002 1.11067 A11 1.73212 0.00000 0.00000 0.00001 0.00001 1.73213 A12 2.14454 0.00000 0.00000 -0.00001 -0.00001 2.14453 A13 1.35055 0.00000 0.00000 -0.00001 -0.00001 1.35054 A14 2.04622 0.00000 0.00000 0.00000 0.00000 2.04622 A15 1.35055 0.00000 0.00000 -0.00001 -0.00001 1.35054 A16 2.04622 0.00000 0.00000 0.00000 0.00000 2.04622 A17 1.75204 0.00000 0.00000 -0.00001 -0.00001 1.75203 A18 1.79104 0.00000 0.00000 0.00001 0.00001 1.79105 A19 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A20 2.08570 0.00000 0.00000 -0.00001 -0.00001 2.08570 A21 1.99361 0.00000 0.00000 0.00000 0.00000 1.99361 A22 2.00480 0.00000 0.00000 0.00000 0.00000 2.00480 A23 2.00423 0.00000 0.00000 0.00000 0.00000 2.00424 A24 1.93449 0.00000 0.00000 0.00001 0.00001 1.93449 A25 1.35655 0.00000 0.00000 0.00002 0.00002 1.35656 A26 1.11065 0.00000 0.00000 0.00002 0.00002 1.11067 A27 1.73213 0.00000 0.00000 0.00001 0.00001 1.73213 A28 0.71909 0.00000 0.00000 -0.00001 -0.00001 0.71908 A29 1.79104 0.00000 0.00000 0.00001 0.00001 1.79105 A30 2.00480 0.00000 0.00000 0.00000 0.00000 2.00480 A31 1.99361 0.00000 0.00000 0.00000 0.00000 1.99361 A32 2.08570 0.00000 0.00000 -0.00001 -0.00001 2.08570 A33 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A34 0.71909 0.00000 0.00000 -0.00001 -0.00001 0.71908 A35 1.73212 0.00000 0.00000 0.00001 0.00001 1.73213 A36 1.35655 0.00000 0.00000 0.00002 0.00002 1.35656 A37 1.11065 0.00000 0.00000 0.00002 0.00002 1.11067 A38 1.93449 0.00000 0.00000 0.00001 0.00001 1.93449 A39 2.00423 0.00000 0.00000 0.00000 0.00000 2.00424 A40 1.35055 0.00000 0.00000 -0.00001 -0.00001 1.35054 A41 1.35055 0.00000 0.00000 -0.00001 -0.00001 1.35054 A42 1.75204 0.00000 0.00000 -0.00001 -0.00001 1.75203 A43 2.14454 0.00000 0.00000 -0.00001 -0.00001 2.14453 A44 2.04622 0.00000 0.00000 0.00000 0.00000 2.04622 A45 2.04622 0.00000 0.00000 0.00000 0.00000 2.04622 A46 1.79104 0.00000 0.00000 0.00001 0.00001 1.79105 A47 2.00480 0.00000 0.00000 0.00000 0.00000 2.00481 A48 2.08570 0.00000 0.00000 -0.00001 -0.00001 2.08569 A49 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A50 1.99361 0.00000 0.00000 0.00000 0.00000 1.99361 A51 1.73213 0.00000 0.00000 0.00001 0.00001 1.73213 A52 1.35655 0.00000 0.00000 0.00002 0.00002 1.35656 A53 0.71909 0.00000 0.00000 -0.00001 -0.00001 0.71908 A54 2.00424 0.00000 0.00000 0.00000 0.00000 2.00424 A55 1.11065 0.00000 0.00000 0.00002 0.00002 1.11067 A56 1.93449 0.00000 0.00000 0.00001 0.00001 1.93449 D1 1.14698 0.00000 0.00000 -0.00001 -0.00001 1.14697 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.66343 0.00000 0.00000 0.00001 0.00001 -1.66341 D4 3.08409 0.00000 0.00000 0.00000 0.00000 3.08409 D5 1.93711 0.00000 0.00000 0.00001 0.00001 1.93712 D6 0.27368 0.00000 0.00000 0.00003 0.00003 0.27371 D7 0.72117 0.00000 0.00000 0.00000 0.00000 0.72117 D8 -0.42581 0.00000 0.00000 0.00001 0.00001 -0.42580 D9 -2.08923 0.00000 0.00000 0.00002 0.00002 -2.08921 D10 1.51541 0.00000 0.00000 -0.00001 -0.00001 1.51540 D11 0.36843 0.00000 0.00000 -0.00001 -0.00001 0.36843 D12 -1.29499 0.00000 0.00000 0.00001 0.00001 -1.29499 D13 -0.53977 0.00000 0.00000 -0.00002 -0.00002 -0.53979 D14 -1.68675 0.00000 0.00000 -0.00001 -0.00001 -1.68676 D15 2.93301 0.00000 0.00000 0.00000 0.00000 2.93301 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.14698 0.00000 0.00000 0.00001 0.00001 -1.14697 D18 -3.08409 0.00000 0.00000 0.00000 0.00000 -3.08409 D19 0.53977 0.00000 0.00000 0.00002 0.00002 0.53979 D20 -0.72117 0.00000 0.00000 0.00000 0.00000 -0.72117 D21 -1.51541 0.00000 0.00000 0.00001 0.00001 -1.51540 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.93711 0.00000 0.00000 -0.00001 -0.00001 -1.93712 D24 1.68675 0.00000 0.00000 0.00001 0.00001 1.68676 D25 0.42581 0.00000 0.00000 -0.00001 -0.00001 0.42580 D26 -0.36843 0.00000 0.00000 0.00001 0.00001 -0.36843 D27 1.66343 0.00000 0.00000 -0.00001 -0.00001 1.66341 D28 -0.27368 0.00000 0.00000 -0.00003 -0.00003 -0.27371 D29 -2.93301 0.00000 0.00000 0.00000 0.00000 -2.93301 D30 2.08923 0.00000 0.00000 -0.00002 -0.00002 2.08921 D31 1.29499 0.00000 0.00000 -0.00001 -0.00001 1.29499 D32 2.23967 0.00000 0.00000 -0.00001 -0.00001 2.23967 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.02176 0.00000 0.00000 0.00000 0.00000 -2.02176 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.23967 0.00000 0.00000 0.00000 0.00000 -2.23967 D37 2.02176 0.00000 0.00000 0.00000 0.00000 2.02176 D38 -2.02176 0.00000 0.00000 0.00000 0.00000 -2.02176 D39 2.02176 0.00000 0.00000 0.00000 0.00000 2.02176 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.14698 0.00000 0.00000 -0.00001 -0.00001 1.14697 D44 -1.66343 0.00000 0.00000 0.00001 0.00001 -1.66341 D45 0.36843 0.00000 0.00000 -0.00001 -0.00001 0.36843 D46 1.51541 0.00000 0.00000 -0.00001 -0.00001 1.51540 D47 -1.29499 0.00000 0.00000 0.00001 0.00001 -1.29499 D48 -0.42581 0.00000 0.00000 0.00001 0.00001 -0.42580 D49 0.72117 0.00000 0.00000 0.00000 0.00000 0.72117 D50 -2.08923 0.00000 0.00000 0.00002 0.00002 -2.08921 D51 -1.68675 0.00000 0.00000 -0.00001 -0.00001 -1.68676 D52 -0.53977 0.00000 0.00000 -0.00002 -0.00002 -0.53979 D53 2.93301 0.00000 0.00000 0.00000 0.00000 2.93301 D54 1.93711 0.00000 0.00000 0.00001 0.00001 1.93712 D55 3.08409 0.00000 0.00000 0.00001 0.00001 3.08409 D56 0.27368 0.00000 0.00000 0.00003 0.00003 0.27371 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.36843 0.00000 0.00000 0.00001 0.00001 -0.36843 D59 1.68675 0.00000 0.00000 0.00001 0.00001 1.68676 D60 -1.93711 0.00000 0.00000 -0.00001 -0.00001 -1.93712 D61 0.42581 0.00000 0.00000 -0.00001 -0.00001 0.42580 D62 -1.14698 0.00000 0.00000 0.00001 0.00001 -1.14697 D63 -1.51541 0.00000 0.00000 0.00001 0.00001 -1.51540 D64 0.53977 0.00000 0.00000 0.00002 0.00002 0.53979 D65 -3.08409 0.00000 0.00000 0.00000 0.00000 -3.08409 D66 -0.72117 0.00000 0.00000 0.00000 0.00000 -0.72117 D67 1.66343 0.00000 0.00000 -0.00001 -0.00001 1.66341 D68 1.29499 0.00000 0.00000 -0.00001 -0.00001 1.29499 D69 -2.93301 0.00000 0.00000 0.00000 0.00000 -2.93301 D70 -0.27368 0.00000 0.00000 -0.00002 -0.00002 -0.27371 D71 2.08923 0.00000 0.00000 -0.00002 -0.00002 2.08921 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000073 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-9.690557D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2545 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0861 -DE/DX = 0.0 ! ! R4 R(1,10) 2.4935 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6845 -DE/DX = 0.0 ! ! R6 R(1,12) 1.0865 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3951 -DE/DX = 0.0 ! ! R8 R(2,5) 2.8641 -DE/DX = 0.0 ! ! R9 R(2,8) 1.0905 -DE/DX = 0.0 ! ! R10 R(3,4) 2.2545 -DE/DX = 0.0 ! ! R11 R(3,13) 1.0861 -DE/DX = 0.0 ! ! R12 R(3,14) 1.0865 -DE/DX = 0.0 ! ! R13 R(3,15) 2.4935 -DE/DX = 0.0 ! ! R14 R(3,16) 2.6845 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3951 -DE/DX = 0.0 ! ! R16 R(4,13) 2.6845 -DE/DX = 0.0 ! ! R17 R(4,14) 2.4935 -DE/DX = 0.0 ! ! R18 R(4,15) 1.0865 -DE/DX = 0.0 ! ! R19 R(4,16) 1.0861 -DE/DX = 0.0 ! ! R20 R(5,6) 1.3951 -DE/DX = 0.0 ! ! R21 R(5,9) 1.0905 -DE/DX = 0.0 ! ! R22 R(6,7) 2.6845 -DE/DX = 0.0 ! ! R23 R(6,10) 1.0865 -DE/DX = 0.0 ! ! R24 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R25 R(6,12) 2.4935 -DE/DX = 0.0 ! ! A1 A(2,1,6) 102.6192 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1094 -DE/DX = 0.0 ! ! A3 A(2,1,10) 114.2255 -DE/DX = 0.0 ! ! A4 A(2,1,11) 114.8669 -DE/DX = 0.0 ! ! A5 A(2,1,12) 119.5019 -DE/DX = 0.0 ! ! A6 A(7,1,10) 110.8379 -DE/DX = 0.0 ! ! A7 A(7,1,11) 77.7244 -DE/DX = 0.0 ! ! A8 A(7,1,12) 114.8342 -DE/DX = 0.0 ! ! A9 A(10,1,11) 41.201 -DE/DX = 0.0 ! ! A10 A(10,1,12) 63.6353 -DE/DX = 0.0 ! ! A11 A(11,1,12) 99.2434 -DE/DX = 0.0 ! ! A12 A(1,2,3) 122.8729 -DE/DX = 0.0 ! ! A13 A(1,2,5) 77.3808 -DE/DX = 0.0 ! ! A14 A(1,2,8) 117.2398 -DE/DX = 0.0 ! ! A15 A(3,2,5) 77.3808 -DE/DX = 0.0 ! ! A16 A(3,2,8) 117.2398 -DE/DX = 0.0 ! ! A17 A(5,2,8) 100.3843 -DE/DX = 0.0 ! ! A18 A(2,3,4) 102.6192 -DE/DX = 0.0 ! ! A19 A(2,3,13) 120.1093 -DE/DX = 0.0 ! ! A20 A(2,3,14) 119.5019 -DE/DX = 0.0 ! ! A21 A(2,3,15) 114.2255 -DE/DX = 0.0 ! ! A22 A(2,3,16) 114.8668 -DE/DX = 0.0 ! ! A23 A(13,3,14) 114.8341 -DE/DX = 0.0 ! ! A24 A(13,3,15) 110.8379 -DE/DX = 0.0 ! ! A25 A(13,3,16) 77.7244 -DE/DX = 0.0 ! ! A26 A(14,3,15) 63.6354 -DE/DX = 0.0 ! ! A27 A(14,3,16) 99.2435 -DE/DX = 0.0 ! ! A28 A(15,3,16) 41.2009 -DE/DX = 0.0 ! ! A29 A(3,4,5) 102.6192 -DE/DX = 0.0 ! ! A30 A(5,4,13) 114.8668 -DE/DX = 0.0 ! ! A31 A(5,4,14) 114.2255 -DE/DX = 0.0 ! ! A32 A(5,4,15) 119.5019 -DE/DX = 0.0 ! ! A33 A(5,4,16) 120.1093 -DE/DX = 0.0 ! ! A34 A(13,4,14) 41.2009 -DE/DX = 0.0 ! ! A35 A(13,4,15) 99.2434 -DE/DX = 0.0 ! ! A36 A(13,4,16) 77.7245 -DE/DX = 0.0 ! ! A37 A(14,4,15) 63.6354 -DE/DX = 0.0 ! ! A38 A(14,4,16) 110.8379 -DE/DX = 0.0 ! ! A39 A(15,4,16) 114.8341 -DE/DX = 0.0 ! ! A40 A(2,5,4) 77.3808 -DE/DX = 0.0 ! ! A41 A(2,5,6) 77.3808 -DE/DX = 0.0 ! ! A42 A(2,5,9) 100.3843 -DE/DX = 0.0 ! ! A43 A(4,5,6) 122.8729 -DE/DX = 0.0 ! ! A44 A(4,5,9) 117.2398 -DE/DX = 0.0 ! ! A45 A(6,5,9) 117.2398 -DE/DX = 0.0 ! ! A46 A(1,6,5) 102.6192 -DE/DX = 0.0 ! ! A47 A(5,6,7) 114.8668 -DE/DX = 0.0 ! ! A48 A(5,6,10) 119.5019 -DE/DX = 0.0 ! ! A49 A(5,6,11) 120.1094 -DE/DX = 0.0 ! ! A50 A(5,6,12) 114.2255 -DE/DX = 0.0 ! ! A51 A(7,6,10) 99.2435 -DE/DX = 0.0 ! ! A52 A(7,6,11) 77.7244 -DE/DX = 0.0 ! ! A53 A(7,6,12) 41.201 -DE/DX = 0.0 ! ! A54 A(10,6,11) 114.8342 -DE/DX = 0.0 ! ! A55 A(10,6,12) 63.6353 -DE/DX = 0.0 ! ! A56 A(11,6,12) 110.8378 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 65.717 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) -95.3073 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 176.7051 -DE/DX = 0.0 ! ! D5 D(7,1,2,5) 110.9882 -DE/DX = 0.0 ! ! D6 D(7,1,2,8) 15.6809 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 41.3199 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) -24.397 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) -119.7043 -DE/DX = 0.0 ! ! D10 D(11,1,2,3) 86.8267 -DE/DX = 0.0 ! ! D11 D(11,1,2,5) 21.1097 -DE/DX = 0.0 ! ! D12 D(11,1,2,8) -74.1976 -DE/DX = 0.0 ! ! D13 D(12,1,2,3) -30.9265 -DE/DX = 0.0 ! ! D14 D(12,1,2,5) -96.6435 -DE/DX = 0.0 ! ! D15 D(12,1,2,8) 168.0492 -DE/DX = 0.0 ! ! D16 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D17 D(1,2,3,4) -65.717 -DE/DX = 0.0 ! ! D18 D(1,2,3,13) -176.7052 -DE/DX = 0.0 ! ! D19 D(1,2,3,14) 30.9266 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -41.32 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) -86.8267 -DE/DX = 0.0 ! ! D22 D(5,2,3,4) 0.0 -DE/DX = 0.0 ! ! D23 D(5,2,3,13) -110.9883 -DE/DX = 0.0 ! ! D24 D(5,2,3,14) 96.6435 -DE/DX = 0.0 ! ! D25 D(5,2,3,15) 24.3969 -DE/DX = 0.0 ! ! D26 D(5,2,3,16) -21.1097 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) 95.3073 -DE/DX = 0.0 ! ! D28 D(8,2,3,13) -15.6809 -DE/DX = 0.0 ! ! D29 D(8,2,3,14) -168.0491 -DE/DX = 0.0 ! ! D30 D(8,2,3,15) 119.7043 -DE/DX = 0.0 ! ! D31 D(8,2,3,16) 74.1976 -DE/DX = 0.0 ! ! D32 D(1,2,5,4) 128.3237 -DE/DX = 0.0 ! ! D33 D(1,2,5,6) 0.0 -DE/DX = 0.0 ! ! D34 D(1,2,5,9) -115.8381 -DE/DX = 0.0 ! ! D35 D(3,2,5,4) 0.0 -DE/DX = 0.0 ! ! D36 D(3,2,5,6) -128.3237 -DE/DX = 0.0 ! ! D37 D(3,2,5,9) 115.8382 -DE/DX = 0.0 ! ! D38 D(8,2,5,4) -115.8381 -DE/DX = 0.0 ! ! D39 D(8,2,5,6) 115.8382 -DE/DX = 0.0 ! ! D40 D(8,2,5,9) 0.0 -DE/DX = 0.0 ! ! D41 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D42 D(3,4,5,2) 0.0 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) 65.7169 -DE/DX = 0.0 ! ! D44 D(3,4,5,9) -95.3073 -DE/DX = 0.0 ! ! D45 D(13,4,5,2) 21.1097 -DE/DX = 0.0 ! ! D46 D(13,4,5,6) 86.8266 -DE/DX = 0.0 ! ! D47 D(13,4,5,9) -74.1977 -DE/DX = 0.0 ! ! D48 D(14,4,5,2) -24.397 -DE/DX = 0.0 ! ! D49 D(14,4,5,6) 41.32 -DE/DX = 0.0 ! ! D50 D(14,4,5,9) -119.7043 -DE/DX = 0.0 ! ! D51 D(15,4,5,2) -96.6436 -DE/DX = 0.0 ! ! D52 D(15,4,5,6) -30.9266 -DE/DX = 0.0 ! ! D53 D(15,4,5,9) 168.0491 -DE/DX = 0.0 ! ! D54 D(16,4,5,2) 110.9882 -DE/DX = 0.0 ! ! D55 D(16,4,5,6) 176.7052 -DE/DX = 0.0 ! ! D56 D(16,4,5,9) 15.6809 -DE/DX = 0.0 ! ! D57 D(2,5,6,1) 0.0 -DE/DX = 0.0 ! ! D58 D(2,5,6,7) -21.1097 -DE/DX = 0.0 ! ! D59 D(2,5,6,10) 96.6435 -DE/DX = 0.0 ! ! D60 D(2,5,6,11) -110.9882 -DE/DX = 0.0 ! ! D61 D(2,5,6,12) 24.397 -DE/DX = 0.0 ! ! D62 D(4,5,6,1) -65.717 -DE/DX = 0.0 ! ! D63 D(4,5,6,7) -86.8267 -DE/DX = 0.0 ! ! D64 D(4,5,6,10) 30.9265 -DE/DX = 0.0 ! ! D65 D(4,5,6,11) -176.7052 -DE/DX = 0.0 ! ! D66 D(4,5,6,12) -41.32 -DE/DX = 0.0 ! ! D67 D(9,5,6,1) 95.3073 -DE/DX = 0.0 ! ! D68 D(9,5,6,7) 74.1976 -DE/DX = 0.0 ! ! D69 D(9,5,6,10) -168.0492 -DE/DX = 0.0 ! ! D70 D(9,5,6,11) -15.6809 -DE/DX = 0.0 ! ! 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YOU DON'T NEED THEM BUT THEY COME WITH THE TOMATO. Job cpu time: 0 days 0 hours 2 minutes 34.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 07 15:42:11 2012.