Entering Link 1 = C:\G09W\l1.exe PID= 992. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 29-Nov-2013 ****************************************** %chk=C:\Users\Keir\Dropbox\Physical Computational\chairQST2.chk ------------------------------------- # opt=qst2 hf/3-21g geom=connectivity ------------------------------------- 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.9563 0.21893 -0.14654 C 1.87019 -0.4541 0.16911 C 0.54392 0.16971 0.52753 C -0.54392 -0.16971 -0.52751 C -1.87019 0.4541 -0.16909 C -2.9563 -0.21893 0.14651 H 2.97508 1.2934 -0.15388 H 3.87288 -0.2747 -0.40798 H -2.97511 -1.29339 0.15379 H -3.87289 0.2747 0.40793 H 1.89027 -1.53085 0.16546 H -1.89025 1.53085 -0.1654 H 0.64932 1.24671 0.60282 H 0.21 -0.19782 1.49285 H -0.20999 0.19782 -1.49283 H -0.64932 -1.24671 -0.60281 -------------------- Chair TS QST2 Method -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.54392 -0.16971 -0.52751 C -1.87019 0.4541 -0.16909 C -2.9563 -0.21893 0.14651 C 2.9563 0.21893 -0.14654 C 1.87019 -0.4541 0.16911 C 0.54392 0.16971 0.52753 H -0.64932 -1.24671 -0.60281 H -0.20999 0.19782 -1.49283 H 0.64932 1.24671 0.60282 H 0.21 -0.19782 1.49285 H -1.89025 1.53085 -0.1654 H 1.89027 -1.53085 0.16546 H -3.87289 0.2747 0.40793 H -2.97511 -1.29339 0.15379 H 3.87288 -0.2747 -0.40798 H 2.97508 1.2934 -0.15388 Iteration 1 RMS(Cart)= 0.14151016 RMS(Int)= 0.75732488 Iteration 2 RMS(Cart)= 0.11915617 RMS(Int)= 0.69458353 Iteration 3 RMS(Cart)= 0.10676109 RMS(Int)= 0.63789270 Iteration 4 RMS(Cart)= 0.09356817 RMS(Int)= 0.58660061 Iteration 5 RMS(Cart)= 0.08302147 RMS(Int)= 0.54193551 Iteration 6 RMS(Cart)= 0.07590702 RMS(Int)= 0.50399603 Iteration 7 RMS(Cart)= 0.06952058 RMS(Int)= 0.47231496 Iteration 8 RMS(Cart)= 0.06368884 RMS(Int)= 0.44643743 Iteration 9 RMS(Cart)= 0.05922229 RMS(Int)= 0.42573330 Iteration 10 RMS(Cart)= 0.05524144 RMS(Int)= 0.40938887 Iteration 11 RMS(Cart)= 0.05252245 RMS(Int)= 0.39750805 Iteration 12 RMS(Cart)= 0.05021971 RMS(Int)= 0.39005243 Iteration 13 RMS(Cart)= 0.04019793 RMS(Int)= 0.38637159 Iteration 14 RMS(Cart)= 0.02848670 RMS(Int)= 0.38411850 Iteration 15 RMS(Cart)= 0.02623191 RMS(Int)= 0.38237328 Iteration 16 RMS(Cart)= 0.02713966 RMS(Int)= 0.37971703 Iteration 17 RMS(Cart)= 0.02813378 RMS(Int)= 0.37630929 Iteration 18 RMS(Cart)= 0.02723187 RMS(Int)= 0.37306221 Iteration 19 RMS(Cart)= 0.02599156 RMS(Int)= 0.37043120 Iteration 20 RMS(Cart)= 0.02499702 RMS(Int)= 0.36854038 Iteration 21 RMS(Cart)= 0.02421824 RMS(Int)= 0.36739343 Iteration 22 RMS(Cart)= 0.00000000 RMS(Int)= 0.36739343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3615 1.3161 1.5088 estimate D2E/DX2 ! ! R2 R(1,7) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R3 R(1,8) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(2,3) 1.3647 1.5088 1.3161 estimate D2E/DX2 ! ! R5 R(2,11) 1.077 1.0769 1.0769 estimate D2E/DX2 ! ! R6 R(3,4) 3.7574 1.553 5.936 estimate D2E/DX2 ! ! R7 R(3,13) 1.0813 1.0848 1.0734 estimate D2E/DX2 ! ! R8 R(3,14) 1.0805 1.0856 1.0747 estimate D2E/DX2 ! ! R9 R(4,5) 1.3636 1.5088 1.3161 estimate D2E/DX2 ! ! R10 R(4,15) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R11 R(4,16) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R12 R(5,6) 1.3671 1.3161 1.5088 estimate D2E/DX2 ! ! R13 R(5,12) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R14 R(6,9) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R15 R(6,10) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R16 R(1,6) 3.9266 5.936 1.553 estimate D2E/DX2 ! ! A1 A(2,1,7) 127.6932 121.8261 109.9722 estimate D2E/DX2 ! ! A2 A(2,1,8) 115.687 121.8648 109.977 estimate D2E/DX2 ! ! A3 A(7,1,8) 112.9779 116.3089 107.7166 estimate D2E/DX2 ! ! A4 A(1,2,3) 117.337 124.8141 124.8142 estimate D2E/DX2 ! ! A5 A(1,2,11) 121.0722 119.6748 115.5032 estimate D2E/DX2 ! ! A6 A(3,2,11) 121.3366 115.5031 119.6747 estimate D2E/DX2 ! ! A7 A(2,3,4) 64.1733 111.3452 29.3631 estimate D2E/DX2 ! ! A8 A(2,3,13) 153.6773 109.9721 121.8648 estimate D2E/DX2 ! ! A9 A(2,3,14) 116.1281 109.9771 121.8261 estimate D2E/DX2 ! ! A10 A(4,3,13) 141.3432 109.4036 145.961 estimate D2E/DX2 ! ! A11 A(4,3,14) 179.6863 108.3397 95.2508 estimate D2E/DX2 ! ! A12 A(13,3,14) 38.3716 107.7167 116.3089 estimate D2E/DX2 ! ! A13 A(3,4,5) 53.5566 111.3452 29.3642 estimate D2E/DX2 ! ! A14 A(3,4,15) 137.9607 108.3396 145.9608 estimate D2E/DX2 ! ! A15 A(3,4,16) 99.004 109.4036 95.2499 estimate D2E/DX2 ! ! A16 A(5,4,15) 118.0223 109.977 121.8648 estimate D2E/DX2 ! ! A17 A(5,4,16) 123.3458 109.9722 121.8261 estimate D2E/DX2 ! ! A18 A(15,4,16) 113.8275 107.7166 116.3089 estimate D2E/DX2 ! ! A19 A(4,5,6) 122.1728 124.8142 124.8141 estimate D2E/DX2 ! ! A20 A(4,5,12) 118.9299 115.5032 119.6748 estimate D2E/DX2 ! ! A21 A(6,5,12) 118.8258 119.6747 115.5031 estimate D2E/DX2 ! ! A22 A(5,6,9) 131.6093 121.8261 109.9721 estimate D2E/DX2 ! ! A23 A(5,6,10) 108.8697 121.8648 109.9771 estimate D2E/DX2 ! ! A24 A(9,6,10) 114.1437 116.3089 107.7167 estimate D2E/DX2 ! ! A25 A(2,1,6) 51.3338 29.3642 111.3452 estimate D2E/DX2 ! ! A26 A(6,1,7) 100.0128 95.2499 109.4036 estimate D2E/DX2 ! ! A27 A(6,1,8) 138.5671 145.9608 108.3396 estimate D2E/DX2 ! ! A28 A(1,6,5) 60.9953 29.3631 111.3452 estimate D2E/DX2 ! ! A29 A(1,6,9) 98.9147 95.2508 109.4036 estimate D2E/DX2 ! ! A30 A(1,6,10) 136.1148 145.961 108.3397 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 3.8258 1.0872 6.7702 estimate D2E/DX2 ! ! D2 D(7,1,2,11) 178.1087 -179.9849 -174.2619 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 160.6205 -179.0979 125.2351 estimate D2E/DX2 ! ! D4 D(8,1,2,11) -25.0966 -0.17 -55.797 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 72.1541 114.6626 26.8454 estimate D2E/DX2 ! ! D6 D(1,2,3,13) -95.853 -6.7725 179.099 estimate D2E/DX2 ! ! D7 D(1,2,3,14) -107.9425 -125.2374 -1.0886 estimate D2E/DX2 ! ! D8 D(11,2,3,4) -102.1128 -64.3054 -152.0825 estimate D2E/DX2 ! ! D9 D(11,2,3,13) 89.8801 174.2596 0.1711 estimate D2E/DX2 ! ! D10 D(11,2,3,14) 77.7906 55.7946 179.9836 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 173.3003 -179.9998 179.9966 estimate D2E/DX2 ! ! D12 D(2,3,4,15) -93.6521 -58.9372 -135.0578 estimate D2E/DX2 ! ! D13 D(2,3,4,16) 48.2124 58.2343 23.5562 estimate D2E/DX2 ! ! D14 D(13,3,4,5) -15.1821 -58.2341 135.0559 estimate D2E/DX2 ! ! D15 D(13,3,4,15) 77.8655 62.8285 -179.9985 estimate D2E/DX2 ! ! D16 D(13,3,4,16) -140.27 180.0 -21.3844 estimate D2E/DX2 ! ! D17 D(14,3,4,5) 9.3505 58.9375 -23.5629 estimate D2E/DX2 ! ! D18 D(14,3,4,15) 102.398 -179.9999 21.3827 estimate D2E/DX2 ! ! D19 D(14,3,4,16) -115.7375 -62.8284 179.9968 estimate D2E/DX2 ! ! D20 D(3,4,5,6) -70.154 -114.665 -26.8471 estimate D2E/DX2 ! ! D21 D(3,4,5,12) 106.7327 64.3029 152.0808 estimate D2E/DX2 ! ! D22 D(15,4,5,6) 159.0901 125.2351 -179.0979 estimate D2E/DX2 ! ! D23 D(15,4,5,12) -24.0232 -55.797 -0.17 estimate D2E/DX2 ! ! D24 D(16,4,5,6) 5.1899 6.7702 1.0872 estimate D2E/DX2 ! ! D25 D(16,4,5,12) -177.9234 -174.2619 -179.9849 estimate D2E/DX2 ! ! D26 D(4,5,6,9) -4.6741 -1.0886 -6.7725 estimate D2E/DX2 ! ! D27 D(4,5,6,10) -156.5192 179.099 -125.2374 estimate D2E/DX2 ! ! D28 D(12,5,6,9) 178.4361 179.9836 174.2596 estimate D2E/DX2 ! ! D29 D(12,5,6,10) 26.591 0.1711 55.7946 estimate D2E/DX2 ! ! D30 D(6,1,2,3) -66.4866 -26.8471 -114.665 estimate D2E/DX2 ! ! D31 D(6,1,2,11) 107.7963 152.0808 64.3029 estimate D2E/DX2 ! ! D32 D(2,1,6,5) 179.3567 179.9966 -179.9998 estimate D2E/DX2 ! ! D33 D(2,1,6,9) -47.6749 -23.5629 -58.2341 estimate D2E/DX2 ! ! D34 D(2,1,6,10) 91.8195 135.0559 58.9375 estimate D2E/DX2 ! ! D35 D(7,1,6,5) 48.5188 23.5562 58.2343 estimate D2E/DX2 ! ! D36 D(7,1,6,9) -178.5127 179.9968 180.0 estimate D2E/DX2 ! ! D37 D(7,1,6,10) -39.0184 -21.3844 -62.8284 estimate D2E/DX2 ! ! D38 D(8,1,6,5) -94.5234 -135.0578 -58.9372 estimate D2E/DX2 ! ! D39 D(8,1,6,9) 38.445 21.3827 62.8285 estimate D2E/DX2 ! ! D40 D(8,1,6,10) 177.9394 -179.9985 -179.9999 estimate D2E/DX2 ! ! D41 D(4,5,6,1) 70.5276 26.8454 114.6626 estimate D2E/DX2 ! ! D42 D(12,5,6,1) -106.3622 -152.0825 -64.3054 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.008136 0.157499 -0.217280 2 6 0 1.330410 -0.487926 0.771493 3 6 0 0.561135 0.272526 1.603490 4 6 0 -0.751496 -0.171751 -1.888976 5 6 0 -1.398420 0.431378 -0.851081 6 6 0 -1.870018 -0.273633 0.221059 7 1 0 2.059698 1.220953 -0.396778 8 1 0 2.839391 -0.382794 -0.644506 9 1 0 -1.898459 -1.333345 0.425929 10 1 0 -2.667771 0.287172 0.684101 11 1 0 1.328207 -1.563137 0.833506 12 1 0 -1.498166 1.503696 -0.851923 13 1 0 0.374144 0.829279 2.511361 14 1 0 0.933256 0.402135 2.609532 15 1 0 -0.710854 0.349956 -2.833134 16 1 0 -0.639205 -1.242009 -1.976827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361455 0.000000 3 C 2.328571 1.364657 0.000000 4 C 3.243230 3.392993 3.757353 0.000000 5 C 3.475822 3.305206 3.144839 1.363635 0.000000 6 C 3.926588 3.254480 2.849545 2.390338 1.367088 7 H 1.079727 2.194763 2.673251 3.474060 3.576088 8 H 1.079548 2.071986 3.267013 3.806273 4.320254 9 H 4.230582 3.355554 3.164660 2.832598 2.234960 10 H 4.763760 4.073557 3.357279 3.240901 1.997206 11 H 2.127685 1.077000 2.133292 3.697706 3.774973 12 H 3.809091 3.821372 3.433009 2.107159 1.076947 13 H 3.250646 2.382564 1.081281 4.651031 3.821823 14 H 3.034152 2.080462 1.080460 4.837800 4.172938 15 H 3.777915 4.226363 4.616014 1.079474 2.099502 16 H 3.473189 3.464288 4.068575 1.079713 2.154980 6 7 8 9 10 6 C 0.000000 7 H 4.249491 0.000000 8 H 4.789535 1.800359 0.000000 9 H 1.079709 4.782080 4.949404 0.000000 10 H 1.079500 4.938543 5.704636 1.812338 0.000000 11 H 3.502364 3.130468 2.421033 3.260414 4.406110 12 H 2.109138 3.597986 4.734582 3.137188 2.281945 13 H 3.390894 3.384047 4.184024 3.767054 3.589708 14 H 3.744304 3.313190 3.852041 3.974748 4.085082 15 H 3.325751 3.790835 4.234532 3.855568 4.025469 16 H 2.698769 3.980805 3.822820 2.714277 3.678860 11 12 13 14 15 11 H 0.000000 12 H 4.498280 0.000000 13 H 3.073937 3.907949 0.000000 14 H 2.678161 4.371146 0.710419 0.000000 15 H 4.611067 2.424082 5.474541 5.685810 0.000000 16 H 3.445548 3.089033 5.045883 5.119622 1.809074 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 1.652232 -1.172265 -0.200547 2 6 0 1.569941 0.005439 0.477539 3 6 0 1.326704 1.132869 -0.251862 4 6 0 -1.573336 -1.224902 0.133345 5 6 0 -1.606493 0.013739 -0.436015 6 6 0 -1.468719 1.157300 0.300338 7 1 0 1.603801 -1.323958 -1.268468 8 1 0 2.153538 -1.976169 0.316999 9 1 0 -1.387507 1.319259 1.364737 10 1 0 -1.923034 1.975674 -0.237418 11 1 0 1.601440 0.030557 1.553785 12 1 0 -1.694902 0.092884 -1.506405 13 1 0 1.624328 2.025301 -0.784924 14 1 0 2.156918 1.815131 -0.364362 15 1 0 -2.017517 -2.044975 -0.410205 16 1 0 -1.519040 -1.386788 1.199471 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6253019 2.2917922 1.7237379 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0358837456 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687201. SCF Done: E(RHF) = -231.244852949 A.U. after 17 cycles Convg = 0.3584D-08 -V/T = 2.0007 ********************************************************************** 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 -- -11.18181 -11.17862 -11.17136 -11.16493 -11.15555 Alpha occ. eigenvalues -- -11.14606 -1.08408 -1.06910 -0.97906 -0.90941 Alpha occ. eigenvalues -- -0.80122 -0.74970 -0.66073 -0.64484 -0.60858 Alpha occ. eigenvalues -- -0.58750 -0.51100 -0.50809 -0.50743 -0.44612 Alpha occ. eigenvalues -- -0.36508 -0.29367 -0.20131 Alpha virt. eigenvalues -- 0.04018 0.18281 0.24188 0.27034 0.29425 Alpha virt. eigenvalues -- 0.31234 0.32390 0.33301 0.34334 0.35456 Alpha virt. eigenvalues -- 0.37910 0.40616 0.41913 0.53176 0.54805 Alpha virt. eigenvalues -- 0.60219 0.62892 0.86175 0.89289 0.90700 Alpha virt. eigenvalues -- 0.93157 0.98818 1.01055 1.03487 1.05766 Alpha virt. eigenvalues -- 1.06443 1.11022 1.11765 1.12658 1.14321 Alpha virt. eigenvalues -- 1.16609 1.17899 1.24341 1.29713 1.31804 Alpha virt. eigenvalues -- 1.33180 1.34445 1.35189 1.39411 1.40693 Alpha virt. eigenvalues -- 1.41505 1.47671 1.51056 1.54957 1.61991 Alpha virt. eigenvalues -- 1.67912 1.77418 1.87518 2.02961 2.08160 Alpha virt. eigenvalues -- 2.12610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.294408 0.516089 -0.176850 0.020750 -0.001983 -0.000695 2 C 0.516089 5.101456 0.400395 0.000357 -0.008100 -0.005350 3 C -0.176850 0.400395 5.813301 -0.001328 -0.007159 0.083196 4 C 0.020750 0.000357 -0.001328 5.258688 0.462789 -0.112257 5 C -0.001983 -0.008100 -0.007159 0.462789 5.217657 0.391605 6 C -0.000695 -0.005350 0.083196 -0.112257 0.391605 5.275351 7 H 0.391750 -0.033427 0.001071 -0.000122 0.000144 0.000024 8 H 0.362759 -0.061532 0.007622 0.000864 0.000032 -0.000043 9 H 0.000007 0.000133 -0.001847 -0.000400 -0.033540 0.389479 10 H 0.000002 -0.000011 -0.000010 0.004752 -0.070562 0.387957 11 H -0.056382 0.406439 -0.054727 0.000698 0.000175 -0.001468 12 H -0.000033 0.000043 0.000474 -0.037212 0.408023 -0.038315 13 H -0.002150 -0.027066 0.374062 -0.000034 -0.000459 -0.000893 14 H 0.004599 -0.038694 0.062626 0.000059 0.000174 -0.000978 15 H 0.000218 0.000027 -0.000011 0.386231 -0.052192 0.003457 16 H -0.000049 0.000080 0.000016 0.394518 -0.047258 -0.000094 7 8 9 10 11 12 1 C 0.391750 0.362759 0.000007 0.000002 -0.056382 -0.000033 2 C -0.033427 -0.061532 0.000133 -0.000011 0.406439 0.000043 3 C 0.001071 0.007622 -0.001847 -0.000010 -0.054727 0.000474 4 C -0.000122 0.000864 -0.000400 0.004752 0.000698 -0.037212 5 C 0.000144 0.000032 -0.033540 -0.070562 0.000175 0.408023 6 C 0.000024 -0.000043 0.389479 0.387957 -0.001468 -0.038315 7 H 0.450287 -0.029577 0.000001 0.000000 0.001614 0.000036 8 H -0.029577 0.541611 0.000001 0.000000 0.000937 0.000002 9 H 0.000001 0.000001 0.446309 -0.026763 0.000214 0.001448 10 H 0.000000 0.000000 -0.026763 0.509000 0.000000 -0.004557 11 H 0.001614 0.000937 0.000214 0.000000 0.492481 0.000007 12 H 0.000036 0.000002 0.001448 -0.004557 0.000007 0.428669 13 H 0.000390 0.000099 -0.000009 0.000053 0.003889 0.000038 14 H -0.000495 -0.000500 0.000013 -0.000004 -0.009467 -0.000017 15 H 0.000002 0.000004 0.000015 -0.000126 0.000001 -0.002150 16 H 0.000004 -0.000002 0.001115 0.000012 0.000048 0.001779 13 14 15 16 1 C -0.002150 0.004599 0.000218 -0.000049 2 C -0.027066 -0.038694 0.000027 0.000080 3 C 0.374062 0.062626 -0.000011 0.000016 4 C -0.000034 0.000059 0.386231 0.394518 5 C -0.000459 0.000174 -0.052192 -0.047258 6 C -0.000893 -0.000978 0.003457 -0.000094 7 H 0.000390 -0.000495 0.000002 0.000004 8 H 0.000099 -0.000500 0.000004 -0.000002 9 H -0.000009 0.000013 0.000015 0.001115 10 H 0.000053 -0.000004 -0.000126 0.000012 11 H 0.003889 -0.009467 0.000001 0.000048 12 H 0.000038 -0.000017 -0.002150 0.001779 13 H 0.554951 -0.137437 0.000000 0.000000 14 H -0.137437 0.934284 0.000000 0.000000 15 H 0.000000 0.000000 0.486255 -0.026638 16 H 0.000000 0.000000 -0.026638 0.466397 Mulliken atomic charges: 1 1 C -0.352440 2 C -0.250841 3 C -0.500831 4 C -0.378353 5 C -0.259348 6 C -0.370978 7 H 0.218298 8 H 0.177722 9 H 0.223824 10 H 0.200256 11 H 0.215542 12 H 0.241766 13 H 0.234564 14 H 0.185837 15 H 0.204910 16 H 0.210071 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043580 2 C -0.035299 3 C -0.080429 4 C 0.036628 5 C -0.017582 6 C 0.053102 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 755.5356 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3017 Y= 1.0455 Z= 0.1707 Tot= 1.1015 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2989 YY= -34.0958 ZZ= -37.0975 XY= 3.3342 XZ= -0.6810 YZ= -0.9641 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4681 YY= 1.7349 ZZ= -1.2668 XY= 3.3342 XZ= -0.6810 YZ= -0.9641 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0252 YYY= 9.6060 ZZZ= 2.3112 XYY= 7.2348 XXY= 7.8751 XXZ= -5.1297 XZZ= -2.5452 YZZ= -0.8729 YYZ= -5.1371 XYZ= -3.8114 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -664.8517 YYYY= -294.3348 ZZZZ= -93.6748 XXXY= 16.9660 XXXZ= -3.4622 YYYX= 24.6697 YYYZ= -11.5159 ZZZX= 1.0348 ZZZY= 2.7719 XXYY= -121.9171 XXZZ= -114.8524 YYZZ= -65.6068 XXYZ= -9.2100 YYXZ= -11.0172 ZZXY= -0.5581 N-N= 2.110358837456D+02 E-N=-9.597865481326D+02 KE= 2.310756257879D+02 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 0.019058987 -0.028364428 0.000195842 2 6 0.025857070 0.030828941 -0.043362800 3 6 -0.070851405 0.022720094 -0.011331359 4 6 -0.015039899 0.008508336 -0.011289642 5 6 0.035278750 -0.020875874 -0.033284705 6 6 -0.015463478 0.013203650 0.054561047 7 1 -0.012290660 -0.006902638 0.010081994 8 1 -0.007652952 -0.003509130 -0.016310583 9 1 0.008593032 0.006173407 -0.014769577 10 1 0.005515076 -0.007648681 0.019462873 11 1 0.015831702 -0.001170101 0.005729015 12 1 -0.006970250 -0.004656303 -0.002006958 13 1 -0.108957312 0.128404010 -0.046327611 14 1 0.109250200 -0.144004900 0.075930518 15 1 0.016537701 0.002060822 0.004995826 16 1 0.001303438 0.005232798 0.007726119 ------------------------------------------------------------------- Cartesian Forces: Max 0.144004900 RMS 0.042833507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.139730355 RMS 0.028261529 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00315 0.00531 0.00958 0.01167 0.02019 Eigenvalues --- 0.02049 0.02178 0.02269 0.02519 0.02550 Eigenvalues --- 0.02585 0.03133 0.03716 0.03925 0.06738 Eigenvalues --- 0.07439 0.09761 0.10227 0.10427 0.11430 Eigenvalues --- 0.12874 0.13421 0.14490 0.15619 0.15885 Eigenvalues --- 0.15972 0.16672 0.21543 0.35840 0.35939 Eigenvalues --- 0.36027 0.36029 0.36029 0.36049 0.36055 Eigenvalues --- 0.36058 0.36359 0.36366 0.47007 0.48909 Eigenvalues --- 0.52070 0.521021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D17 D19 D18 R6 D14 1 0.55744 0.54974 0.53588 0.14004 0.10723 D16 D15 R16 D38 D39 1 0.09953 0.08567 -0.08510 0.07430 0.06312 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.01559 0.01559 -0.01557 0.02019 2 R2 0.00127 0.00127 -0.00420 0.00531 3 R3 0.00154 0.00154 -0.01951 0.00958 4 R4 -0.03095 -0.03095 -0.00253 0.01167 5 R5 0.00000 0.00000 -0.00239 0.00315 6 R6 0.56206 0.56206 0.00620 0.02049 7 R7 -0.00137 -0.00137 0.01509 0.02178 8 R8 -0.00136 -0.00136 0.00595 0.02269 9 R9 -0.03265 -0.03265 -0.00075 0.02519 10 R10 -0.00153 -0.00153 -0.00350 0.02550 11 R11 -0.00127 -0.00127 -0.00562 0.02585 12 R12 0.01503 0.01503 0.00434 0.03133 13 R13 0.00000 0.00000 -0.00439 0.03716 14 R14 0.00127 0.00127 -0.01089 0.03925 15 R15 0.00153 0.00153 0.00394 0.06738 16 R16 -0.54645 -0.54645 0.00790 0.07439 17 A1 0.00090 0.00090 0.00109 0.09761 18 A2 -0.00068 -0.00068 -0.00475 0.10227 19 A3 -0.01439 -0.01439 0.00155 0.10427 20 A4 -0.00291 -0.00291 -0.00015 0.11430 21 A5 -0.00543 -0.00543 0.00890 0.12874 22 A6 0.00737 0.00737 -0.00776 0.13421 23 A7 -0.07970 -0.07970 0.03226 0.14490 24 A8 0.05339 0.05339 0.09766 0.15619 25 A9 0.01557 0.01557 -0.01751 0.15885 26 A10 0.05723 0.05723 -0.00057 0.15972 27 A11 0.06694 0.06694 0.00028 0.16672 28 A12 0.00293 0.00293 0.03504 0.21543 29 A13 -0.09729 -0.09729 0.02305 0.35840 30 A14 0.03067 0.03067 0.04550 0.35939 31 A15 -0.00428 -0.00428 -0.00450 0.36027 32 A16 0.01890 0.01890 -0.00252 0.36029 33 A17 0.00568 0.00568 -0.00469 0.36029 34 A18 0.00407 0.00407 0.00124 0.36049 35 A19 -0.01992 -0.01992 0.00023 0.36055 36 A20 0.01407 0.01407 -0.00142 0.36058 37 A21 0.00591 0.00591 0.00073 0.36359 38 A22 -0.01328 -0.01328 -0.00199 0.36366 39 A23 -0.01476 -0.01476 0.02963 0.47007 40 A24 -0.00332 -0.00332 -0.00157 0.48909 41 A25 0.03762 0.03762 -0.00623 0.52070 42 A26 0.03269 0.03269 -0.02575 0.52102 43 A27 -0.03632 -0.03632 0.000001000.00000 44 A28 0.09721 0.09721 0.000001000.00000 45 A29 -0.00190 -0.00190 0.000001000.00000 46 A30 -0.03062 -0.03062 0.000001000.00000 47 D1 -0.00404 -0.00404 0.000001000.00000 48 D2 -0.01443 -0.01443 0.000001000.00000 49 D3 -0.05054 -0.05054 0.000001000.00000 50 D4 -0.06093 -0.06093 0.000001000.00000 51 D5 -0.00914 -0.00914 0.000001000.00000 52 D6 -0.23017 -0.23017 0.000001000.00000 53 D7 0.01220 0.01220 0.000001000.00000 54 D8 0.00206 0.00206 0.000001000.00000 55 D9 -0.21897 -0.21897 0.000001000.00000 56 D10 0.02340 0.02340 0.000001000.00000 57 D11 0.03287 0.03287 0.000001000.00000 58 D12 -0.06121 -0.06121 0.000001000.00000 59 D13 -0.00944 -0.00944 0.000001000.00000 60 D14 0.19347 0.19347 0.000001000.00000 61 D15 0.09940 0.09940 0.000001000.00000 62 D16 0.15117 0.15117 0.000001000.00000 63 D17 -0.09404 -0.09404 0.000001000.00000 64 D18 -0.18812 -0.18812 0.000001000.00000 65 D19 -0.13635 -0.13635 0.000001000.00000 66 D20 0.08276 0.08276 0.000001000.00000 67 D21 0.08430 0.08430 0.000001000.00000 68 D22 0.06078 0.06078 0.000001000.00000 69 D23 0.06232 0.06232 0.000001000.00000 70 D24 -0.01401 -0.01401 0.000001000.00000 71 D25 -0.01247 -0.01247 0.000001000.00000 72 D26 -0.01645 -0.01645 0.000001000.00000 73 D27 0.06151 0.06151 0.000001000.00000 74 D28 -0.01823 -0.01823 0.000001000.00000 75 D29 0.05973 0.05973 0.000001000.00000 76 D30 -0.09999 -0.09999 0.000001000.00000 77 D31 -0.11038 -0.11038 0.000001000.00000 78 D32 0.01232 0.01232 0.000001000.00000 79 D33 -0.03159 -0.03159 0.000001000.00000 80 D34 -0.08647 -0.08647 0.000001000.00000 81 D35 0.05792 0.05792 0.000001000.00000 82 D36 0.01401 0.01401 0.000001000.00000 83 D37 -0.04087 -0.04087 0.000001000.00000 84 D38 0.08782 0.08782 0.000001000.00000 85 D39 0.04391 0.04391 0.000001000.00000 86 D40 -0.01097 -0.01097 0.000001000.00000 87 D41 0.09485 0.09485 0.000001000.00000 88 D42 0.09307 0.09307 0.000001000.00000 RFO step: Lambda0=2.865561072D-02 Lambda=-7.25044316D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.183 Iteration 1 RMS(Cart)= 0.00433400 RMS(Int)= 0.03334062 Iteration 2 RMS(Cart)= 0.00010082 RMS(Int)= 0.03325851 Iteration 3 RMS(Cart)= 0.00009998 RMS(Int)= 0.03317706 Iteration 4 RMS(Cart)= 0.00009913 RMS(Int)= 0.03309628 Iteration 5 RMS(Cart)= 0.00009830 RMS(Int)= 0.03301616 Iteration 6 RMS(Cart)= 0.00009747 RMS(Int)= 0.03293667 Iteration 7 RMS(Cart)= 0.00009665 RMS(Int)= 0.03285781 Iteration 8 RMS(Cart)= 0.00009583 RMS(Int)= 0.03277953 Iteration 9 RMS(Cart)= 0.00009500 RMS(Int)= 0.03270179 Iteration 10 RMS(Cart)= 0.00009417 RMS(Int)= 0.03262443 Iteration 11 RMS(Cart)= 0.00009328 RMS(Int)= 0.03254646 Iteration 12 RMS(Cart)= 0.00009217 RMS(Int)= 0.57688843 Iteration 13 RMS(Cart)= 0.03986529 RMS(Int)= 0.57598588 Iteration 14 RMS(Cart)= 0.00106710 RMS(Int)= 0.53916792 Iteration 15 RMS(Cart)= 0.00032109 RMS(Int)= 0.50232615 Iteration 16 RMS(Cart)= 0.00032375 RMS(Int)= 0.46725768 Iteration 17 RMS(Cart)= 0.00032951 RMS(Int)= 0.43940634 Iteration 18 RMS(Cart)= 0.00018390 RMS(Int)= 0.42749985 Iteration 19 RMS(Cart)= 0.00008034 RMS(Int)= 0.42298469 Iteration 20 RMS(Cart)= 0.00006285 RMS(Int)= 0.41951041 Iteration 21 RMS(Cart)= 0.00005676 RMS(Int)= 0.41636781 Iteration 22 RMS(Cart)= 0.00005374 RMS(Int)= 0.41337416 Iteration 23 RMS(Cart)= 0.00005197 RMS(Int)= 0.41044946 Iteration 24 RMS(Cart)= 0.00005094 RMS(Int)= 0.40754751 Iteration 25 RMS(Cart)= 0.00005032 RMS(Int)= 0.40463039 Iteration 26 RMS(Cart)= 0.00004994 RMS(Int)= 0.40165661 Iteration 27 RMS(Cart)= 0.00004983 RMS(Int)= 0.39856345 Iteration 28 RMS(Cart)= 0.00004997 RMS(Int)= 0.39522371 Iteration 29 RMS(Cart)= 0.00005057 RMS(Int)= 0.39125256 Iteration 30 RMS(Cart)= 0.00004460 RMS(Int)= 0.38539341 Iteration 31 RMS(Cart)= 0.00005575 RMS(Int)= 0.19206360 Iteration 32 RMS(Cart)= 0.00041365 RMS(Int)= 0.38799905 Iteration 33 RMS(Cart)= 0.00007879 RMS(Int)= 0.38496700 Iteration 34 RMS(Cart)= 0.00007685 RMS(Int)= 0.38178010 Iteration 35 RMS(Cart)= 0.00007531 RMS(Int)= 0.37826660 Iteration 36 RMS(Cart)= 0.00007435 RMS(Int)= 0.37381069 Iteration 37 RMS(Cart)= 0.00007482 RMS(Int)= 0.35283360 Iteration 38 RMS(Cart)= 0.00009598 RMS(Int)= 0.22712230 Iteration 39 RMS(Cart)= 0.00035066 RMS(Int)= 0.35231674 Iteration 40 RMS(Cart)= 0.00011536 RMS(Int)= 0.34811963 Iteration 41 RMS(Cart)= 0.00011269 RMS(Int)= 0.33856892 Iteration 42 RMS(Cart)= 0.00011736 RMS(Int)= 0.24056845 Iteration 43 RMS(Cart)= 0.00032530 RMS(Int)= 0.33886335 Iteration 44 RMS(Cart)= 0.00013149 RMS(Int)= 0.33376822 Iteration 45 RMS(Cart)= 0.00012898 RMS(Int)= 0.22899767 Iteration 46 RMS(Cart)= 0.00011383 RMS(Int)= 0.35108500 Iteration 47 RMS(Cart)= 0.00010525 RMS(Int)= 0.19531448 Iteration 48 RMS(Cart)= 0.00013466 RMS(Int)= 0.38485877 Iteration 49 RMS(Cart)= 0.00006373 RMS(Int)= 0.38015005 Iteration 50 RMS(Cart)= 0.00006523 RMS(Int)= 0.06593664 Iteration 51 RMS(Cart)= 0.00000029 RMS(Int)= 0.03113828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57278 -0.00012 0.00000 0.00568 0.00335 2.57613 R2 2.04039 -0.00906 0.00000 -0.00148 -0.00148 2.03891 R3 2.04005 0.00232 0.00000 0.00101 0.00101 2.04106 R4 2.57883 0.05850 0.00000 -0.00086 -0.00376 2.57507 R5 2.03524 0.00147 0.00000 0.00031 0.00031 2.03554 R6 7.10037 -0.02355 0.00000 0.16735 0.16562 7.26598 R7 2.04333 0.04606 0.00000 0.00930 0.00930 2.05262 R8 2.04177 0.09105 0.00000 0.01879 0.01879 2.06057 R9 2.57690 0.00231 0.00000 -0.01005 -0.01232 2.56458 R10 2.03991 -0.00275 0.00000 -0.00110 -0.00110 2.03881 R11 2.04036 -0.00568 0.00000 -0.00163 -0.00163 2.03873 R12 2.58342 0.05240 0.00000 0.01365 0.01226 2.59568 R13 2.03514 -0.00399 0.00000 -0.00084 -0.00084 2.03430 R14 2.04035 -0.00909 0.00000 -0.00149 -0.00149 2.03887 R15 2.03996 0.00030 0.00000 0.00058 0.00058 2.04054 R16 7.42018 -0.02155 0.00000 -0.21904 -0.21412 7.20606 A1 2.22867 -0.01930 0.00000 -0.00696 -0.00809 2.22057 A2 2.01912 0.01912 0.00000 0.00677 0.00896 2.02808 A3 1.97184 0.00518 0.00000 -0.00192 -0.00256 1.96928 A4 2.04792 0.03070 0.00000 0.01029 0.00715 2.05506 A5 2.11311 -0.01943 0.00000 -0.00924 -0.00780 2.10531 A6 2.11772 -0.01163 0.00000 -0.00151 -0.00013 2.11759 A7 1.12004 0.00401 0.00000 -0.02332 -0.01424 1.10579 A8 2.68217 0.07718 0.00000 0.04755 0.05281 2.73499 A9 2.02682 -0.06306 0.00000 -0.02040 0.00898 2.03580 A10 2.46690 -0.08390 0.00000 -0.01614 -0.03144 2.43547 A11 3.13612 0.06146 0.00000 0.04558 0.00547 3.14159 A12 0.66971 0.13973 0.00000 0.05733 0.03641 0.70612 A13 0.93474 -0.02672 0.00000 -0.04351 -0.04573 0.88901 A14 2.40787 0.00101 0.00000 0.00868 0.00958 2.41745 A15 1.72795 0.00129 0.00000 -0.00238 -0.00218 1.72576 A16 2.05988 0.01781 0.00000 0.01271 0.01442 2.07430 A17 2.15279 -0.00860 0.00000 -0.00102 -0.00231 2.15048 A18 1.98666 -0.00035 0.00000 0.00323 0.00250 1.98917 A19 2.13232 0.03864 0.00000 0.00519 0.00472 2.13703 A20 2.07572 -0.01752 0.00000 -0.00053 -0.00018 2.07554 A21 2.07390 -0.02126 0.00000 -0.00475 -0.00462 2.06929 A22 2.29702 -0.01049 0.00000 -0.01076 -0.00998 2.28704 A23 1.90013 0.01013 0.00000 0.00103 -0.00252 1.89761 A24 1.99218 0.00292 0.00000 0.00017 0.00136 1.99355 A25 0.89594 -0.01501 0.00000 0.00955 0.00745 0.90340 A26 1.74555 -0.01489 0.00000 0.00408 0.00337 1.74892 A27 2.41845 0.01055 0.00000 -0.01064 -0.00885 2.40961 A28 1.06457 -0.00597 0.00000 0.03290 0.03923 1.10380 A29 1.72639 -0.00566 0.00000 -0.00422 -0.00500 1.72138 A30 2.37565 0.00206 0.00000 -0.01089 -0.01332 2.36233 D1 0.06677 0.00582 0.00000 0.00498 0.00705 0.07383 D2 3.10858 0.00119 0.00000 -0.00018 -0.00134 3.10725 D3 2.80336 0.02339 0.00000 -0.00148 0.00184 2.80520 D4 -0.43802 0.01876 0.00000 -0.00664 -0.00655 -0.44456 D5 1.25933 -0.02322 0.00000 -0.01562 -0.01332 1.24600 D6 -1.67295 0.02418 0.00000 -0.06202 -0.06321 -1.73616 D7 -1.88395 -0.00427 0.00000 -0.00129 -0.01164 -1.89559 D8 -1.78220 -0.01811 0.00000 -0.00997 -0.00441 -1.78661 D9 1.56870 0.02929 0.00000 -0.05638 -0.05430 1.51441 D10 1.35770 0.00084 0.00000 0.00435 -0.00273 1.35498 D11 3.02466 -0.00536 0.00000 0.01300 0.01260 3.03726 D12 -1.63454 -0.00545 0.00000 -0.01867 -0.02028 -1.65482 D13 0.84146 -0.00199 0.00000 -0.00172 -0.00265 0.83882 D14 -0.26498 0.00027 0.00000 0.06292 0.06374 -0.20124 D15 1.35901 0.00018 0.00000 0.03126 0.03085 1.38986 D16 -2.44817 0.00364 0.00000 0.04820 0.04849 -2.39968 D17 0.16320 -0.00078 0.00000 -0.03344 0.13210 0.29529 D18 1.78718 -0.00086 0.00000 -0.06511 0.09922 1.88640 D19 -2.02000 0.00260 0.00000 -0.04816 0.11685 -1.90315 D20 -1.22442 0.00918 0.00000 0.03516 0.03665 -1.18776 D21 1.86284 0.00528 0.00000 0.03292 0.03488 1.89771 D22 2.77665 0.01889 0.00000 0.03380 0.03467 2.81132 D23 -0.41928 0.01499 0.00000 0.03155 0.03290 -0.38639 D24 0.09058 -0.00416 0.00000 -0.00550 -0.00574 0.08484 D25 -3.10535 -0.00806 0.00000 -0.00775 -0.00752 -3.11286 D26 -0.08158 0.00064 0.00000 -0.00742 -0.00779 -0.08937 D27 -2.73178 -0.00787 0.00000 0.01519 0.01766 -2.71411 D28 3.11430 0.00442 0.00000 -0.00530 -0.00616 3.10814 D29 0.46410 -0.00409 0.00000 0.01731 0.01930 0.48340 D30 -1.16041 0.02590 0.00000 -0.02034 -0.01562 -1.17603 D31 1.88140 0.02126 0.00000 -0.02550 -0.02401 1.85739 D32 3.13037 -0.00305 0.00000 0.00251 0.00254 3.13290 D33 -0.83208 -0.01020 0.00000 -0.01758 -0.01697 -0.84905 D34 1.60255 -0.01129 0.00000 -0.04065 -0.04163 1.56092 D35 0.84681 0.00285 0.00000 0.02005 0.01975 0.86657 D36 -3.11563 -0.00430 0.00000 -0.00004 0.00025 -3.11538 D37 -0.68100 -0.00539 0.00000 -0.02311 -0.02441 -0.70541 D38 -1.64974 0.00324 0.00000 0.03506 0.03427 -1.61548 D39 0.67099 -0.00391 0.00000 0.01498 0.01477 0.68576 D40 3.10563 -0.00500 0.00000 -0.00810 -0.00990 3.09573 D41 1.23094 -0.00607 0.00000 0.02973 0.03264 1.26357 D42 -1.85637 -0.00229 0.00000 0.03185 0.03427 -1.82210 Item Value Threshold Converged? Maximum Force 0.139730 0.000450 NO RMS Force 0.028262 0.000300 NO Maximum Displacement 0.178609 0.001800 NO RMS Displacement 0.045794 0.001200 NO Predicted change in Energy=-1.406379D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.974804 0.152431 -0.211131 2 6 0 1.308891 -0.483885 0.793884 3 6 0 0.555489 0.276820 1.636838 4 6 0 -0.782143 -0.173219 -1.939778 5 6 0 -1.370649 0.430319 -0.876215 6 6 0 -1.789427 -0.269167 0.229248 7 1 0 2.028742 1.215445 -0.387791 8 1 0 2.797291 -0.388522 -0.655499 9 1 0 -1.811140 -1.328905 0.430640 10 1 0 -2.573255 0.290674 0.717284 11 1 0 1.300545 -1.559463 0.851679 12 1 0 -1.468454 1.502371 -0.874422 13 1 0 0.320730 0.826164 2.544000 14 1 0 0.934825 0.404448 2.651135 15 1 0 -0.754777 0.347433 -2.884332 16 1 0 -0.671482 -1.242944 -2.025573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363229 0.000000 3 C 2.333435 1.362666 0.000000 4 C 3.270325 3.455697 3.844994 0.000000 5 C 3.422225 3.287086 3.170017 1.357116 0.000000 6 C 3.813282 3.156658 2.788914 2.393428 1.373573 7 H 1.078943 2.191407 2.674064 3.498304 3.522903 8 H 1.080081 2.079697 3.274624 3.808947 4.253345 9 H 4.115775 3.252784 3.103901 2.830782 2.235347 10 H 4.643911 3.959402 3.261105 3.237785 2.001249 11 H 2.124799 1.077162 2.131553 3.748532 3.752350 12 H 3.757435 3.800276 3.450326 2.100859 1.076506 13 H 3.283386 2.399082 1.086201 4.724337 3.836056 14 H 3.055755 2.092473 1.090405 4.935399 4.214034 15 H 3.825525 4.298730 4.707734 1.078893 2.102071 16 H 3.498871 3.528085 4.150710 1.078850 2.147014 6 7 8 9 10 6 C 0.000000 7 H 4.142853 0.000000 8 H 4.672794 1.798623 0.000000 9 H 1.078923 4.678488 4.827179 0.000000 10 H 1.079809 4.822320 5.584675 1.812739 0.000000 11 H 3.405908 3.125168 2.425476 3.148494 4.295043 12 H 2.111743 3.542530 4.671186 3.136359 2.285240 13 H 3.318221 3.415296 4.224406 3.695333 3.463927 14 H 3.706864 3.330083 3.877036 3.933883 4.007411 15 H 3.338424 3.838507 4.257524 3.862001 4.035061 16 H 2.698566 4.002152 3.826163 2.709095 3.673145 11 12 13 14 15 11 H 0.000000 12 H 4.474551 0.000000 13 H 3.084672 3.917147 0.000000 14 H 2.688632 4.405762 0.752618 0.000000 15 H 4.671015 2.425480 5.554519 5.787867 0.000000 16 H 3.502521 3.081732 5.113383 5.212075 1.809338 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 1.543638 -1.255205 -0.201672 2 6 0 1.561035 -0.070464 0.472478 3 6 0 1.412878 1.074017 -0.252141 4 6 0 -1.707527 -1.139406 0.132317 5 6 0 -1.594907 0.089326 -0.432749 6 6 0 -1.316672 1.215759 0.302395 7 1 0 1.487130 -1.397776 -1.269660 8 1 0 1.973240 -2.102582 0.312108 9 1 0 -1.219611 1.360697 1.367124 10 1 0 -1.689753 2.078007 -0.229890 11 1 0 1.588211 -0.052109 1.549141 12 1 0 -1.676165 0.179860 -1.502359 13 1 0 1.729592 1.972611 -0.773728 14 1 0 2.297794 1.701727 -0.361170 15 1 0 -2.218102 -1.918141 -0.412564 16 1 0 -1.663006 -1.306460 1.197225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6232528 2.3150421 1.7351381 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.3310378635 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687201. SCF Done: E(RHF) = -231.259077627 A.U. after 16 cycles Convg = 0.5146D-08 -V/T = 2.0009 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 0.019005580 -0.028799477 0.004022652 2 6 0.030896222 0.030633917 -0.051374826 3 6 -0.070459270 0.026901460 0.001679466 4 6 -0.013634473 0.006191338 -0.010904690 5 6 0.032030594 -0.018458996 -0.029969811 6 6 -0.014332608 0.013522822 0.055762175 7 1 -0.011853710 -0.006062591 0.009789706 8 1 -0.008909991 -0.004012422 -0.015490214 9 1 0.007519974 0.005598595 -0.014604124 10 1 0.005934486 -0.008009894 0.018299143 11 1 0.015911814 -0.001347676 0.006521854 12 1 -0.006971981 -0.004091476 -0.001413979 13 1 -0.090222652 0.106174933 -0.048414959 14 1 0.088091416 -0.124949615 0.064400796 15 1 0.015269009 0.002165221 0.004651180 16 1 0.001725589 0.004543862 0.007045631 ------------------------------------------------------------------- Cartesian Forces: Max 0.124949615 RMS 0.037874443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. NTrRot= -1 NTRed= 88 NAtoms= 16 NSkip= 46 IsLin=F Error in internal coordinate system. Error termination via Lnk1e in C:\G09W\l103.exe at Fri Nov 29 14:52:40 2013. Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1