Entering Link 1 = C:\G09W\l1.exe PID= 3108. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 17-Dec-2009 ****************************************** %chk=H:\Stuff\Module 3\AlderOpt.chk ------------------------------------------------------- # opt=(calcall,qst3,noeigen) freq am1 geom=connectivity ------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,27=203,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,27=203/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,27=203/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------- DielsAlderOpt ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 0. 0. 1.33507 C 1.17772 0. 2.18002 C 2.44242 0. 1.7523 C 3.12183 0.09615 -0.53237 C 2.07581 0.14755 -1.32779 H 0. -0.9191 -0.60003 H 0. 0.93181 -0.58023 H 0.96422 0. 3.26446 H -0.95888 0. 1.88474 H 3.01082 -0.9191 1.56007 H 2.99207 0.93182 1.56642 H 1.65506 -0.73615 -1.76912 H 1.59423 1.07537 -1.57263 H 3.60313 -0.83189 -0.28777 H 3.54286 0.97961 -0.09085 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 0. 0. 1.51507 C 1.09586 0. 2.2468 C 2.49516 -0.02143 1.66631 C 2.48199 -0.41394 0.17621 C 1.38475 0.3725 -0.56417 H -0.28771 -0.98524 -0.35988 H -0.74815 0.69883 -0.36135 H 1.02146 0.01614 3.31925 H -0.96212 -0.00324 1.99493 H 3.10894 -0.71869 2.22823 H 2.94725 0.96115 1.78093 H 1.41956 0.16514 -1.62792 H 1.55454 1.43574 -0.42697 H 2.28047 -1.47669 0.08637 H 3.453 -0.22145 -0.26635 -------- AlderOpt -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 0. 0. 1.54 C 1.57606 0. 2.1837 C 2.45355 0. 0.91815 C 2.34653 1.52583 -0.35736 C 0.6635 1.71073 -0.50985 H 0.48639 -0.91533 -0.26551 H -1.00128 0. -0.37727 H 1.88407 0. 3.20841 H -0.95958 0. 2.0134 H 2.2766 -0.80971 0.24143 H 3.47707 0. 1.23007 H 0.56193 2.0002 -1.53493 H 0.1996 2.44318 0.11721 H 2.88154 1.23673 -1.23775 H 2.69782 2.47643 -0.01408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 1.3351 1.5151 calculate D2E/DX2 analyti! ! R2 R(1,6) 1.9044 2.4686 1.541 calculate D2E/DX2 analyti! ! R3 R(1,7) 1.07 1.0976 1.0877 calculate D2E/DX2 analyti! ! R4 R(1,8) 1.07 1.0977 1.0857 calculate D2E/DX2 analyti! ! R5 R(2,3) 1.7024 1.4495 1.3177 calculate D2E/DX2 analyti! ! R6 R(2,10) 1.07 1.1053 1.0751 calculate D2E/DX2 analyti! ! R7 R(3,4) 1.54 1.3351 1.5151 calculate D2E/DX2 analyti! ! R8 R(3,9) 1.07 1.1053 1.0752 calculate D2E/DX2 analyti! ! R9 R(4,5) 1.9916 2.3855 1.541 calculate D2E/DX2 analyti! ! R10 R(4,11) 1.07 1.0976 1.0857 calculate D2E/DX2 analyti! ! R11 R(4,12) 1.07 1.0977 1.0876 calculate D2E/DX2 analyti! ! R12 R(5,6) 1.7 1.3151 1.5397 calculate D2E/DX2 analyti! ! R13 R(5,15) 1.07 1.0737 1.0854 calculate D2E/DX2 analyti! ! R14 R(5,16) 1.07 1.0736 1.0843 calculate D2E/DX2 analyti! ! R15 R(6,13) 1.07 1.0737 1.0843 calculate D2E/DX2 analyti! ! R16 R(6,14) 1.07 1.0736 1.0854 calculate D2E/DX2 analyti! ! A1 A(2,1,6) 105.5287 122.5395 111.4761 calculate D2E/DX2 analyti! ! A2 A(2,1,7) 104.3673 123.138 109.3222 calculate D2E/DX2 analyti! ! A3 A(2,1,8) 110.6456 121.91 109.4411 calculate D2E/DX2 analyti! ! A4 A(6,1,7) 122.9322 75.8782 109.6054 calculate D2E/DX2 analyti! ! A5 A(6,1,8) 103.3933 70.424 109.9866 calculate D2E/DX2 analyti! ! A6 A(7,1,8) 109.748 114.952 106.8975 calculate D2E/DX2 analyti! ! A7 A(1,2,3) 112.2163 125.6574 123.7319 calculate D2E/DX2 analyti! ! A8 A(1,2,10) 116.2593 119.823 116.5076 calculate D2E/DX2 analyti! ! A9 A(3,2,10) 131.5244 114.5195 119.7602 calculate D2E/DX2 analyti! ! A10 A(2,3,4) 102.5198 125.6572 123.7332 calculate D2E/DX2 analyti! ! A11 A(2,3,9) 128.9458 114.5194 119.7598 calculate D2E/DX2 analyti! ! A12 A(4,3,9) 128.5344 119.8234 116.507 calculate D2E/DX2 analyti! ! A13 A(3,4,5) 119.7149 125.2137 111.4819 calculate D2E/DX2 analyti! ! A14 A(3,4,11) 115.1831 123.1383 109.4461 calculate D2E/DX2 analyti! ! A15 A(3,4,12) 107.7874 121.91 109.314 calculate D2E/DX2 analyti! ! A16 A(5,4,11) 99.5451 73.652 109.9824 calculate D2E/DX2 analyti! ! A17 A(5,4,12) 103.7744 70.1833 109.6073 calculate D2E/DX2 analyti! ! A18 A(11,4,12) 110.0329 114.9518 106.897 calculate D2E/DX2 analyti! ! A19 A(4,5,6) 101.1847 110.7514 109.936 calculate D2E/DX2 analyti! ! A20 A(4,5,15) 107.0424 82.7986 109.3312 calculate D2E/DX2 analyti! ! A21 A(4,5,16) 117.2277 75.5814 109.9866 calculate D2E/DX2 analyti! ! A22 A(6,5,15) 116.7821 121.8804 109.1476 calculate D2E/DX2 analyti! ! A23 A(6,5,16) 104.9034 121.9027 110.5623 calculate D2E/DX2 analyti! ! A24 A(15,5,16) 109.8677 116.2169 107.836 calculate D2E/DX2 analyti! ! A25 A(1,6,5) 102.8976 109.9488 109.9301 calculate D2E/DX2 analyti! ! A26 A(1,6,13) 117.8028 80.9306 109.9854 calculate D2E/DX2 analyti! ! A27 A(1,6,14) 107.8771 78.2955 109.3348 calculate D2E/DX2 analyti! ! A28 A(5,6,13) 102.0838 121.8804 110.5597 calculate D2E/DX2 analyti! ! A29 A(5,6,14) 116.8147 121.9027 109.1529 calculate D2E/DX2 analyti! ! A30 A(13,6,14) 109.5774 116.2169 107.837 calculate D2E/DX2 analyti! ! D1 D(6,1,2,3) -68.8012 -4.0659 -15.0563 calculate D2E/DX2 analyti! ! D2 D(6,1,2,10) 111.1988 175.9341 165.1365 calculate D2E/DX2 analyti! ! D3 D(7,1,2,3) 62.0149 90.0 106.279 calculate D2E/DX2 analyti! ! D4 D(7,1,2,10) -117.9851 -90.0 -73.5283 calculate D2E/DX2 analyti! ! D5 D(8,1,2,3) 180.0 -90.0 -136.9521 calculate D2E/DX2 analyti! ! D6 D(8,1,2,10) 0.0 90.0 43.2407 calculate D2E/DX2 analyti! ! D7 D(2,1,6,5) 80.8433 5.8242 46.1859 calculate D2E/DX2 analyti! ! D8 D(2,1,6,13) -167.8393 126.557 168.1482 calculate D2E/DX2 analyti! ! D9 D(2,1,6,14) -43.2207 -114.1068 -73.6207 calculate D2E/DX2 analyti! ! D10 D(7,1,6,5) -38.2887 -114.7155 -74.9845 calculate D2E/DX2 analyti! ! D11 D(7,1,6,13) 73.0287 6.0173 46.9778 calculate D2E/DX2 analyti! ! D12 D(7,1,6,14) -162.3527 125.3535 165.2089 calculate D2E/DX2 analyti! ! D13 D(8,1,6,5) -162.9035 121.8379 167.7657 calculate D2E/DX2 analyti! ! D14 D(8,1,6,13) -51.5862 -117.4292 -70.272 calculate D2E/DX2 analyti! ! D15 D(8,1,6,14) 73.0324 1.9069 47.959 calculate D2E/DX2 analyti! ! D16 D(1,2,3,4) 0.0 0.0 -0.9744 calculate D2E/DX2 analyti! ! D17 D(1,2,3,9) 180.0 180.0 179.0093 calculate D2E/DX2 analyti! ! D18 D(10,2,3,4) 180.0 180.0 178.8269 calculate D2E/DX2 analyti! ! D19 D(10,2,3,9) 0.0 0.0 -1.1894 calculate D2E/DX2 analyti! ! D20 D(2,3,4,5) 61.8996 2.8277 -15.0158 calculate D2E/DX2 analyti! ! D21 D(2,3,4,11) -56.7431 -90.0 -136.9135 calculate D2E/DX2 analyti! ! D22 D(2,3,4,12) 180.0 90.0 106.3201 calculate D2E/DX2 analyti! ! D23 D(9,3,4,5) -118.1004 -177.1723 165.0 calculate D2E/DX2 analyti! ! D24 D(9,3,4,11) 123.2569 90.0 43.1023 calculate D2E/DX2 analyti! ! D25 D(9,3,4,12) 0.0 -90.0 -73.664 calculate D2E/DX2 analyti! ! D26 D(3,4,5,6) -46.4946 -0.11 46.1489 calculate D2E/DX2 analyti! ! D27 D(3,4,5,15) -169.2484 -121.5364 -73.6527 calculate D2E/DX2 analyti! ! D28 D(3,4,5,16) 66.8698 118.975 168.119 calculate D2E/DX2 analyti! ! D29 D(11,4,5,6) 79.8603 119.2482 167.736 calculate D2E/DX2 analyti! ! D30 D(11,4,5,15) -42.8935 -2.1782 47.9344 calculate D2E/DX2 analyti! ! D31 D(11,4,5,16) -166.7752 -121.6668 -70.2939 calculate D2E/DX2 analyti! ! D32 D(12,4,5,6) -166.6317 -115.7919 -75.0162 calculate D2E/DX2 analyti! ! D33 D(12,4,5,15) 70.6145 122.7817 165.1822 calculate D2E/DX2 analyti! ! D34 D(12,4,5,16) -53.2672 3.2931 46.9539 calculate D2E/DX2 analyti! ! D35 D(4,5,6,1) -22.3779 -2.8418 -63.0162 calculate D2E/DX2 analyti! ! D36 D(4,5,6,13) -144.9505 -94.4616 175.3638 calculate D2E/DX2 analyti! ! D37 D(4,5,6,14) 95.566 85.5384 56.9011 calculate D2E/DX2 analyti! ! D38 D(15,5,6,1) 93.3727 91.6198 56.897 calculate D2E/DX2 analyti! ! D39 D(15,5,6,13) -29.1999 0.0 -64.723 calculate D2E/DX2 analyti! ! D40 D(15,5,6,14) -148.6834 180.0 176.8143 calculate D2E/DX2 analyti! ! D41 D(16,5,6,1) -144.7385 -88.3802 175.3567 calculate D2E/DX2 analyti! ! D42 D(16,5,6,13) 92.6889 180.0 53.7367 calculate D2E/DX2 analyti! ! D43 D(16,5,6,14) -26.7945 0.0 -64.726 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.576061 0.000000 2.183700 4 6 0 2.453547 0.000000 0.918150 5 6 0 2.346525 1.525830 -0.357359 6 6 0 0.663504 1.710726 -0.509850 7 1 0 0.486387 -0.915333 -0.265507 8 1 0 -1.001284 0.000000 -0.377268 9 1 0 1.884066 0.000000 3.208411 10 1 0 -0.959577 0.000000 2.013405 11 1 0 2.276598 -0.809711 0.241425 12 1 0 3.477074 0.000000 1.230069 13 1 0 0.561927 2.000202 -1.534928 14 1 0 0.199604 2.443184 0.117209 15 1 0 2.881537 1.236725 -1.237746 16 1 0 2.697824 2.476434 -0.014079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.693049 1.702444 0.000000 4 C 2.619712 2.531125 1.540000 0.000000 5 C 2.821709 3.381465 3.062475 1.991616 0.000000 6 C 1.904407 2.751128 3.318818 2.858325 1.700000 7 H 1.070000 2.081889 2.832638 2.471558 3.070477 8 H 1.070000 2.162981 3.633354 3.689711 3.679181 9 H 3.720699 2.516605 1.070000 2.360001 3.905988 10 H 2.230378 1.070000 2.541350 3.584550 4.344996 11 H 2.428336 2.743142 2.217841 1.070000 2.412091 12 H 3.688240 3.490859 2.126796 1.070000 2.475121 13 H 2.583132 3.711031 4.342518 3.687360 2.190088 14 H 2.454124 2.834312 3.483413 3.419198 2.382441 15 H 3.371166 4.189107 3.865236 2.522013 1.070000 16 H 3.662127 3.978208 3.495899 2.657338 1.070000 6 7 8 9 10 6 C 0.000000 7 H 2.643342 0.000000 8 H 2.390748 1.750282 0.000000 9 H 4.271044 3.854795 4.602427 0.000000 10 H 3.453663 2.849927 2.391037 3.084533 0.000000 11 H 3.085302 1.863597 3.432626 3.100439 3.777350 12 H 3.724255 3.466813 4.758069 2.539982 4.505273 13 H 1.070000 3.180799 2.790092 5.314896 4.348155 14 H 1.070000 3.392396 2.766909 4.285101 3.302788 15 H 2.382053 3.363532 4.164877 4.721520 5.182048 16 H 2.229474 4.056816 4.466321 4.144800 4.860041 11 12 13 14 15 11 H 0.000000 12 H 1.753337 0.000000 13 H 3.740473 4.488217 0.000000 14 H 3.861433 4.236675 1.748447 0.000000 15 H 2.596498 2.823874 2.460041 3.237933 0.000000 16 H 3.322870 2.878864 2.664927 2.501889 1.751567 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.154200 1.287152 0.609639 2 6 0 1.357189 0.878165 -0.260503 3 6 0 1.503503 -0.811980 -0.403049 4 6 0 0.316408 -1.321705 0.435154 5 6 0 -1.543652 -0.852034 -0.099746 6 6 0 -1.389649 0.814124 -0.400085 7 1 0 0.369409 0.872171 1.572123 8 1 0 0.085992 2.352501 0.682300 9 1 0 2.234295 -1.381010 -0.938818 10 1 0 1.944060 1.677394 -0.662642 11 1 0 0.298981 -0.986154 1.451029 12 1 0 0.328537 -2.391139 0.402538 13 1 0 -2.335872 1.189539 -0.070501 14 1 0 -1.221099 1.108083 -1.415013 15 1 0 -2.184169 -1.139192 0.707829 16 1 0 -1.908125 -1.264525 -1.017303 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2194320 3.3972977 2.2442997 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.5684415035 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.278878048299 A.U. after 14 cycles Convg = 0.2516D-08 -V/T = 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.85D-01 Max=5.23D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=7.34D-02 Max=2.39D-01 LinEq1: Iter= 2 NonCon= 51 RMS=1.21D-02 Max=7.18D-02 LinEq1: Iter= 3 NonCon= 51 RMS=2.13D-03 Max=1.85D-02 LinEq1: Iter= 4 NonCon= 51 RMS=3.04D-04 Max=1.47D-03 LinEq1: Iter= 5 NonCon= 51 RMS=3.85D-05 Max=1.97D-04 LinEq1: Iter= 6 NonCon= 51 RMS=4.94D-06 Max=2.08D-05 LinEq1: Iter= 7 NonCon= 43 RMS=6.63D-07 Max=2.84D-06 LinEq1: Iter= 8 NonCon= 3 RMS=8.83D-08 Max=4.93D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.28D-08 Max=1.07D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.05D-09 Max=1.48D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 63.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.25694 -1.08031 -1.06497 -0.85675 -0.83965 Alpha occ. eigenvalues -- -0.71632 -0.58538 -0.54591 -0.49857 -0.49027 Alpha occ. eigenvalues -- -0.47212 -0.46860 -0.44020 -0.43428 -0.39361 Alpha occ. eigenvalues -- -0.37859 -0.29377 Alpha virt. eigenvalues -- 0.00370 0.07262 0.09971 0.12147 0.13497 Alpha virt. eigenvalues -- 0.15925 0.16585 0.17190 0.17897 0.18635 Alpha virt. eigenvalues -- 0.18755 0.18867 0.18980 0.19572 0.19752 Alpha virt. eigenvalues -- 0.20073 0.21469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.139628 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.188515 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.189751 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125572 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.175663 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148609 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.896770 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.929725 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.835358 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.864879 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.906466 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.936182 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.923197 0.000000 0.000000 0.000000 14 H 0.000000 0.906421 0.000000 0.000000 15 H 0.000000 0.000000 0.911865 0.000000 16 H 0.000000 0.000000 0.000000 0.921399 Mulliken atomic charges: 1 1 C -0.139628 2 C -0.188515 3 C -0.189751 4 C -0.125572 5 C -0.175663 6 C -0.148609 7 H 0.103230 8 H 0.070275 9 H 0.164642 10 H 0.135121 11 H 0.093534 12 H 0.063818 13 H 0.076803 14 H 0.093579 15 H 0.088135 16 H 0.078601 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.033877 2 C -0.053395 3 C -0.025108 4 C 0.031780 5 C -0.008927 6 C 0.021773 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.013413 2 C -0.143771 3 C -0.236115 4 C 0.092440 5 C 0.002388 6 C -0.006423 7 H 0.022588 8 H -0.004426 9 H 0.164058 10 H 0.125830 11 H -0.002279 12 H -0.017890 13 H 0.003519 14 H 0.002703 15 H -0.006916 16 H -0.009125 Sum of APT charges= -0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.031575 2 C -0.017941 3 C -0.072057 4 C 0.072271 5 C -0.013653 6 C -0.000201 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= -0.00001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2583 Y= 0.1554 Z= 0.1030 Tot= 0.3185 N-N= 1.385684415035D+02 E-N=-2.029116760684D+02 KE=-5.203497849372D+01 Exact polarizability: 72.411 -0.286 80.270 1.536 0.693 38.286 Approx polarizability: 51.829 -1.857 67.569 1.581 1.460 26.140 Calling FoFJK, ICntrl= 100127 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 0.012565689 0.086530052 0.068462140 2 6 0.182905720 0.008212449 0.005810248 3 6 -0.160467523 0.007597877 -0.166119854 4 6 -0.023969862 0.066212547 0.036587194 5 6 -0.114762402 -0.043321029 0.058785063 6 6 0.092118530 -0.103925227 0.023813432 7 1 0.023108349 -0.009164548 -0.025001784 8 1 -0.024616354 0.005828775 -0.012002633 9 1 -0.004718257 0.001490818 0.000024602 10 1 0.002229675 0.000889181 0.016949969 11 1 -0.007336597 -0.015136708 -0.015619972 12 1 0.028282027 0.007445235 0.002564844 13 1 -0.014927990 -0.010455126 -0.024758291 14 1 -0.002944501 0.004551394 0.021613331 15 1 0.000528203 -0.016970567 -0.013699122 16 1 0.012005293 0.010214878 0.022590833 ------------------------------------------------------------------- Cartesian Forces: Max 0.182905720 RMS 0.055967766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.192040831 RMS 0.030919225 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. LST/QST climbing along tangent vector Eigenvalues --- -0.02732 -0.01514 -0.01048 -0.00039 0.00579 Eigenvalues --- 0.01090 0.01177 0.01366 0.01899 0.02619 Eigenvalues --- 0.03035 0.03322 0.03594 0.03898 0.04072 Eigenvalues --- 0.04348 0.04395 0.05010 0.05387 0.05732 Eigenvalues --- 0.07125 0.07527 0.07699 0.08087 0.08639 Eigenvalues --- 0.08906 0.10818 0.11803 0.14207 0.22029 Eigenvalues --- 0.26471 0.30714 0.38525 0.38643 0.38913 Eigenvalues --- 0.39040 0.39387 0.39757 0.42137 0.42449 Eigenvalues --- 0.42989 0.433521000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R9 R2 D7 A12 1 0.58449 0.46918 0.31671 0.14108 0.13559 D13 D8 R12 D40 D38 1 0.13505 0.13468 -0.13166 -0.13118 -0.13115 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05313 -0.05313 -0.02677 -0.00039 2 R2 -0.30317 0.30317 0.00465 -0.01514 3 R3 -0.00333 0.00333 -0.03817 -0.01048 4 R4 -0.00396 0.00396 -0.08232 -0.02732 5 R5 -0.03334 0.03334 -0.00280 0.00579 6 R6 -0.00956 0.00956 0.00844 0.01090 7 R7 0.06389 -0.06389 -0.00149 0.01177 8 R8 -0.00956 0.00956 0.00808 0.01366 9 R9 -0.25053 0.25053 -0.01342 0.01899 10 R10 -0.00393 0.00393 -0.02745 0.02619 11 R11 -0.00335 0.00335 -0.00329 0.03035 12 R12 0.06796 -0.06796 -0.00433 0.03322 13 R13 0.00355 -0.00355 0.01246 0.03594 14 R14 0.00323 -0.00323 -0.00583 0.03898 15 R15 0.00322 -0.00322 -0.03094 0.04072 16 R16 0.00356 -0.00356 0.00135 0.04348 17 A1 -0.06183 0.06183 -0.00101 0.04395 18 A2 -0.01770 0.01770 0.00883 0.05010 19 A3 -0.02304 0.02304 -0.00320 0.05387 20 A4 0.08935 -0.08935 -0.02538 0.05732 21 A5 0.11146 -0.11146 -0.00772 0.07125 22 A6 -0.10702 0.10702 -0.00370 0.07527 23 A7 -0.00705 0.00705 -0.00666 0.07699 24 A8 -0.00951 0.00951 -0.00929 0.08087 25 A9 0.01656 -0.01656 0.02841 0.08639 26 A10 0.00496 -0.00496 -0.04246 0.08906 27 A11 0.00986 -0.00986 -0.00790 0.10818 28 A12 -0.01482 0.01482 -0.04837 0.11803 29 A13 0.00025 -0.00025 -0.01127 0.14207 30 A14 -0.05787 0.05787 -0.01580 0.22029 31 A15 -0.05496 0.05496 0.00999 0.26471 32 A16 0.08874 -0.08874 -0.06067 0.30714 33 A17 0.10520 -0.10520 -0.00122 0.38525 34 A18 -0.06697 0.06697 0.00131 0.38643 35 A19 0.00257 -0.00257 0.00096 0.38913 36 A20 0.05835 -0.05835 0.00066 0.39040 37 A21 0.10796 -0.10796 -0.01002 0.39387 38 A22 -0.03880 0.03880 -0.00844 0.39757 39 A23 -0.03962 0.03962 0.00292 0.42137 40 A24 -0.08181 0.08181 0.01274 0.42449 41 A25 -0.02657 0.02657 0.00182 0.42989 42 A26 0.09858 -0.09858 0.01104 0.43352 43 A27 0.08188 -0.08188 0.000001000.00000 44 A28 -0.03210 0.03210 0.000001000.00000 45 A29 -0.03072 0.03072 0.000001000.00000 46 A30 -0.09089 0.09089 0.000001000.00000 47 D1 -0.02413 0.02413 0.000001000.00000 48 D2 -0.03372 0.03372 0.000001000.00000 49 D3 0.03586 -0.03586 0.000001000.00000 50 D4 0.02626 -0.02626 0.000001000.00000 51 D5 -0.11123 0.11123 0.000001000.00000 52 D6 -0.12082 0.12082 0.000001000.00000 53 D7 0.12385 -0.12385 0.000001000.00000 54 D8 0.11187 -0.11187 0.000001000.00000 55 D9 0.13350 -0.13350 0.000001000.00000 56 D10 0.14287 -0.14287 0.000001000.00000 57 D11 0.13089 -0.13089 0.000001000.00000 58 D12 0.15252 -0.15252 0.000001000.00000 59 D13 0.12093 -0.12093 0.000001000.00000 60 D14 0.10895 -0.10895 0.000001000.00000 61 D15 0.13058 -0.13058 0.000001000.00000 62 D16 -0.01298 0.01298 0.000001000.00000 63 D17 -0.01264 0.01264 0.000001000.00000 64 D18 -0.00149 0.00149 0.000001000.00000 65 D19 -0.00115 0.00115 0.000001000.00000 66 D20 -0.04889 0.04889 0.000001000.00000 67 D21 -0.12347 0.12347 0.000001000.00000 68 D22 0.04636 -0.04636 0.000001000.00000 69 D23 -0.04924 0.04924 0.000001000.00000 70 D24 -0.12381 0.12381 0.000001000.00000 71 D25 0.04602 -0.04602 0.000001000.00000 72 D26 0.12645 -0.12645 0.000001000.00000 73 D27 0.14387 -0.14387 0.000001000.00000 74 D28 0.12754 -0.12754 0.000001000.00000 75 D29 0.12454 -0.12454 0.000001000.00000 76 D30 0.14196 -0.14196 0.000001000.00000 77 D31 0.12564 -0.12564 0.000001000.00000 78 D32 0.11363 -0.11363 0.000001000.00000 79 D33 0.13105 -0.13105 0.000001000.00000 80 D34 0.11473 -0.11473 0.000001000.00000 81 D35 -0.15056 0.15056 0.000001000.00000 82 D36 -0.23537 0.23537 0.000001000.00000 83 D37 -0.08379 0.08379 0.000001000.00000 84 D38 -0.09611 0.09611 0.000001000.00000 85 D39 -0.18092 0.18092 0.000001000.00000 86 D40 -0.02934 0.02934 0.000001000.00000 87 D41 -0.25561 0.25561 0.000001000.00000 88 D42 -0.34042 0.34042 0.000001000.00000 89 D43 -0.18884 0.18884 0.000001000.00000 RFO step: Lambda0=2.658006114D-02 Lambda=-1.29831985D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.207 Iteration 1 RMS(Cart)= 0.02971882 RMS(Int)= 0.00058542 Iteration 2 RMS(Cart)= 0.00049791 RMS(Int)= 0.00028723 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00028723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.05586 0.00000 -0.02817 -0.02840 2.88178 R2 3.59881 -0.09752 0.00000 0.14246 0.14229 3.74110 R3 2.02201 0.02455 0.00000 0.00393 0.00393 2.02593 R4 2.02201 0.02727 0.00000 0.00275 0.00275 2.02476 R5 3.21715 -0.19204 0.00000 -0.13705 -0.13691 3.08025 R6 2.02201 0.00550 0.00000 0.00554 0.00554 2.02755 R7 2.91018 -0.07766 0.00000 -0.02158 -0.02125 2.88893 R8 2.02201 -0.00133 0.00000 0.00533 0.00533 2.02733 R9 3.76361 -0.09168 0.00000 0.00709 0.00724 3.77085 R10 2.02201 0.02255 0.00000 0.00597 0.00597 2.02798 R11 2.02201 0.02780 0.00000 0.00624 0.00624 2.02825 R12 3.21253 -0.09563 0.00000 -0.07955 -0.07977 3.13277 R13 2.02201 0.01612 0.00000 0.00417 0.00417 2.02618 R14 2.02201 0.02026 0.00000 0.00538 0.00538 2.02738 R15 2.02201 0.02231 0.00000 0.00334 0.00334 2.02535 R16 2.02201 0.01706 0.00000 0.00217 0.00217 2.02417 A1 1.84182 -0.02076 0.00000 -0.01423 -0.01460 1.82722 A2 1.82155 0.02021 0.00000 0.02082 0.02037 1.84192 A3 1.93113 0.00961 0.00000 0.02421 0.02394 1.95507 A4 2.14557 -0.01419 0.00000 -0.02895 -0.02883 2.11674 A5 1.80455 0.00412 0.00000 -0.03072 -0.03057 1.77398 A6 1.91546 0.00211 0.00000 0.03306 0.03203 1.94749 A7 1.95854 0.01026 0.00000 0.01145 0.01132 1.96986 A8 2.02911 0.01124 0.00000 0.00231 0.00238 2.03148 A9 2.29553 -0.02149 0.00000 -0.01376 -0.01369 2.28184 A10 1.78931 0.03204 0.00000 0.02751 0.02800 1.81731 A11 2.25053 -0.02060 0.00000 -0.01036 -0.01061 2.23992 A12 2.24335 -0.01144 0.00000 -0.01715 -0.01740 2.22595 A13 2.08942 -0.03102 0.00000 -0.01478 -0.01440 2.07502 A14 2.01032 0.00087 0.00000 0.01251 0.01218 2.02250 A15 1.88125 0.01980 0.00000 0.02168 0.02125 1.90250 A16 1.73739 0.00998 0.00000 -0.01319 -0.01326 1.72413 A17 1.81120 0.00131 0.00000 -0.02089 -0.02091 1.79029 A18 1.92044 -0.00144 0.00000 0.01119 0.01077 1.93121 A19 1.76601 -0.00124 0.00000 0.00625 0.00611 1.77212 A20 1.86824 -0.00455 0.00000 -0.01969 -0.01965 1.84859 A21 2.04601 -0.00672 0.00000 -0.03009 -0.03020 2.01581 A22 2.03823 0.00269 0.00000 0.01277 0.01275 2.05098 A23 1.83091 0.00238 0.00000 0.01277 0.01287 1.84378 A24 1.91755 0.00672 0.00000 0.01687 0.01615 1.93371 A25 1.79590 0.01052 0.00000 0.00232 0.00195 1.79785 A26 2.05605 -0.01138 0.00000 -0.02915 -0.02928 2.02677 A27 1.88281 -0.00656 0.00000 -0.03821 -0.03811 1.84470 A28 1.78170 0.01233 0.00000 0.02866 0.02888 1.81058 A29 2.03880 -0.01354 0.00000 0.00918 0.00886 2.04767 A30 1.91249 0.00790 0.00000 0.02850 0.02723 1.93972 D1 -1.20081 0.00524 0.00000 0.01358 0.01355 -1.18726 D2 1.94078 0.00360 0.00000 0.01290 0.01285 1.95364 D3 1.08236 -0.01174 0.00000 -0.01681 -0.01726 1.06510 D4 -2.05923 -0.01338 0.00000 -0.01748 -0.01796 -2.07719 D5 3.14159 0.00683 0.00000 0.04565 0.04612 -3.09547 D6 0.00000 0.00519 0.00000 0.04498 0.04542 0.04542 D7 1.41098 -0.01480 0.00000 -0.03507 -0.03521 1.37577 D8 -2.92935 0.00197 0.00000 -0.01183 -0.01228 -2.94163 D9 -0.75434 -0.00155 0.00000 -0.02810 -0.02814 -0.78248 D10 -0.66826 -0.01427 0.00000 -0.03121 -0.03112 -0.69939 D11 1.27459 0.00250 0.00000 -0.00797 -0.00820 1.26639 D12 -2.83359 -0.00102 0.00000 -0.02424 -0.02405 -2.85764 D13 -2.84320 -0.01070 0.00000 -0.02697 -0.02696 -2.87016 D14 -0.90035 0.00607 0.00000 -0.00373 -0.00404 -0.90438 D15 1.27466 0.00254 0.00000 -0.02000 -0.01989 1.25477 D16 0.00000 -0.00390 0.00000 0.01533 0.01527 0.01527 D17 3.14159 -0.00254 0.00000 0.01117 0.01114 -3.13045 D18 3.14159 -0.00192 0.00000 0.01614 0.01609 -3.12550 D19 0.00000 -0.00057 0.00000 0.01198 0.01196 0.01196 D20 1.08035 -0.00173 0.00000 0.01265 0.01275 1.09310 D21 -0.99035 0.00951 0.00000 0.03269 0.03286 -0.95749 D22 3.14159 -0.00452 0.00000 -0.00730 -0.00747 3.13412 D23 -2.06124 -0.00307 0.00000 0.01678 0.01683 -2.04441 D24 2.15124 0.00816 0.00000 0.03682 0.03695 2.18819 D25 0.00000 -0.00586 0.00000 -0.00317 -0.00339 -0.00339 D26 -0.81148 0.01161 0.00000 -0.00442 -0.00448 -0.81596 D27 -2.95394 0.01114 0.00000 -0.01343 -0.01334 -2.96729 D28 1.16710 0.01074 0.00000 0.00186 0.00164 1.16873 D29 1.39383 0.00155 0.00000 -0.00828 -0.00826 1.38557 D30 -0.74863 0.00108 0.00000 -0.01729 -0.01712 -0.76575 D31 -2.91078 0.00068 0.00000 -0.00201 -0.00214 -2.91292 D32 -2.90827 0.00379 0.00000 -0.00687 -0.00693 -2.91520 D33 1.23246 0.00332 0.00000 -0.01588 -0.01579 1.21667 D34 -0.92969 0.00292 0.00000 -0.00059 -0.00081 -0.93050 D35 -0.39057 0.00366 0.00000 0.03174 0.03169 -0.35887 D36 -2.52986 0.00694 0.00000 0.05120 0.05132 -2.47855 D37 1.66794 -0.00431 0.00000 -0.00913 -0.00949 1.65846 D38 1.62966 -0.00142 0.00000 0.01788 0.01778 1.64744 D39 -0.50964 0.00186 0.00000 0.03735 0.03740 -0.47223 D40 -2.59501 -0.00939 0.00000 -0.02299 -0.02340 -2.61842 D41 -2.52616 0.01071 0.00000 0.05725 0.05738 -2.46878 D42 1.61773 0.01399 0.00000 0.07672 0.07700 1.69473 D43 -0.46765 0.00274 0.00000 0.01639 0.01620 -0.45145 Item Value Threshold Converged? Maximum Force 0.192041 0.000450 NO RMS Force 0.030919 0.000300 NO Maximum Displacement 0.092479 0.001800 NO RMS Displacement 0.029745 0.001200 NO Predicted change in Energy=-3.339617D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008681 -0.036883 0.026579 2 6 0 0.026569 -0.007294 1.550857 3 6 0 1.542724 0.001514 2.149258 4 6 0 2.434023 -0.001680 0.907214 5 6 0 2.337737 1.542914 -0.352458 6 6 0 0.699430 1.727220 -0.526374 7 1 0 0.483219 -0.947075 -0.254376 8 1 0 -1.009872 0.003412 -0.352911 9 1 0 1.852765 0.011540 3.176251 10 1 0 -0.923222 0.004860 2.049789 11 1 0 2.258576 -0.795589 0.206789 12 1 0 3.462220 0.011361 1.214818 13 1 0 0.580183 1.980411 -1.560956 14 1 0 0.215587 2.444510 0.105089 15 1 0 2.898075 1.251183 -1.218796 16 1 0 2.694458 2.477651 0.034859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524973 0.000000 3 C 2.629468 1.629996 0.000000 4 C 2.596837 2.492016 1.528757 0.000000 5 C 2.853963 3.371535 3.044100 1.995449 0.000000 6 C 1.979706 2.788578 3.293663 2.837796 1.657789 7 H 1.072077 2.085805 2.792817 2.459411 3.106268 8 H 1.071456 2.167638 3.574437 3.667200 3.684637 9 H 3.658929 2.444842 1.072818 2.342342 3.877124 10 H 2.220700 1.072932 2.467953 3.546352 4.332465 11 H 2.397616 2.722092 2.218334 1.073158 2.405747 12 H 3.668977 3.452096 2.134887 1.073303 2.463021 13 H 2.633724 3.733743 4.313723 3.668416 2.177353 14 H 2.492743 2.852598 3.450819 3.398339 2.350690 15 H 3.414571 4.183334 3.839589 2.510962 1.072207 16 H 3.691871 3.948523 3.453756 2.641195 1.072845 6 7 8 9 10 6 C 0.000000 7 H 2.696772 0.000000 8 H 2.433786 1.772696 0.000000 9 H 4.240657 3.816254 4.544198 0.000000 10 H 3.498020 2.862417 2.404262 2.995841 0.000000 11 H 3.055000 1.840520 3.410926 3.103844 3.763138 12 H 3.689028 3.457105 4.738928 2.537236 4.464227 13 H 1.071767 3.207293 2.810013 5.285551 4.381838 14 H 1.071147 3.421065 2.769562 4.246379 3.321240 15 H 2.353741 3.404992 4.192700 4.684638 5.180664 16 H 2.204148 4.086806 4.471497 4.081482 4.823095 11 12 13 14 15 11 H 0.000000 12 H 1.765234 0.000000 13 H 3.694334 4.459621 0.000000 14 H 3.831760 4.206226 1.767490 0.000000 15 H 2.574981 2.788888 2.453868 3.220627 0.000000 16 H 3.306607 2.839779 2.695187 2.480087 1.765597 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.277164 -1.276939 0.610944 2 6 0 -1.407385 -0.768740 -0.277806 3 6 0 -1.434456 0.856380 -0.400849 4 6 0 -0.245047 1.314287 0.443381 5 6 0 1.593071 0.758537 -0.099097 6 6 0 1.377380 -0.858766 -0.392475 7 1 0 -0.462175 -0.856158 1.579481 8 1 0 -0.244064 -2.347310 0.646021 9 1 0 -2.122067 1.470887 -0.949039 10 1 0 -2.043540 -1.514670 -0.713786 11 1 0 -0.228955 0.965490 1.458148 12 1 0 -0.184674 2.385380 0.410292 13 1 0 2.278679 -1.306695 -0.024096 14 1 0 1.185029 -1.153562 -1.404133 15 1 0 2.235349 1.033011 0.714395 16 1 0 1.948030 1.175071 -1.021865 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3270253 3.3746531 2.2682469 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9323961951 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.245774737934 A.U. after 16 cycles Convg = 0.7019D-08 -V/T = 1.0047 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.60D-01 Max=4.75D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.33D-02 Max=2.44D-01 LinEq1: Iter= 2 NonCon= 51 RMS=9.26D-03 Max=5.07D-02 LinEq1: Iter= 3 NonCon= 51 RMS=1.51D-03 Max=1.03D-02 LinEq1: Iter= 4 NonCon= 51 RMS=2.24D-04 Max=1.06D-03 LinEq1: Iter= 5 NonCon= 51 RMS=2.96D-05 Max=2.33D-04 LinEq1: Iter= 6 NonCon= 51 RMS=3.63D-06 Max=1.76D-05 LinEq1: Iter= 7 NonCon= 42 RMS=4.19D-07 Max=2.21D-06 LinEq1: Iter= 8 NonCon= 3 RMS=5.46D-08 Max=4.12D-07 LinEq1: Iter= 9 NonCon= 0 RMS=7.45D-09 Max=5.80D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 63.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.011699373 0.080244524 0.061365983 2 6 0.176658631 0.007164007 0.008430223 3 6 -0.159044201 0.005589045 -0.154474668 4 6 -0.017088683 0.065199711 0.031440054 5 6 -0.111721235 -0.042320215 0.055528476 6 6 0.088867550 -0.096271162 0.023676944 7 1 0.019188321 -0.007798451 -0.024681163 8 1 -0.021462035 0.005322121 -0.010827100 9 1 -0.003528998 0.001638271 -0.000264225 10 1 0.002462709 0.001362623 0.015296936 11 1 -0.005212535 -0.013572607 -0.013592638 12 1 0.024951729 0.006026545 0.002740936 13 1 -0.015138809 -0.010268831 -0.021981469 14 1 -0.003344001 0.004183285 0.019217157 15 1 0.000710972 -0.014798053 -0.012734864 16 1 0.012001210 0.008299189 0.020859419 ------------------------------------------------------------------- Cartesian Forces: Max 0.176658631 RMS 0.053362843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.183784488 RMS 0.029265759 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. LST/QST climbing along tangent vector Eigenvalues --- -0.02190 -0.01264 -0.00113 0.00658 0.00998 Eigenvalues --- 0.01324 0.01430 0.01998 0.03034 0.03174 Eigenvalues --- 0.03348 0.03476 0.03957 0.04017 0.04164 Eigenvalues --- 0.04296 0.04786 0.04986 0.05478 0.05596 Eigenvalues --- 0.07149 0.07539 0.07906 0.08383 0.08667 Eigenvalues --- 0.10299 0.10886 0.14564 0.15094 0.24121 Eigenvalues --- 0.28629 0.34037 0.38245 0.38443 0.38489 Eigenvalues --- 0.38689 0.39357 0.39756 0.41770 0.42184 Eigenvalues --- 0.42544 0.432091000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D40 D14 D38 1 0.54957 0.51757 -0.18612 0.14083 -0.14041 D8 R12 D39 R5 D11 1 0.13632 -0.13552 -0.13124 0.13025 0.12855 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05615 -0.05615 -0.02435 -0.00113 2 R2 -0.30268 0.30268 -0.00126 -0.01264 3 R3 -0.00362 0.00362 -0.04782 -0.02190 4 R4 -0.00425 0.00425 0.00241 0.00658 5 R5 -0.03043 0.03043 0.01017 0.00998 6 R6 -0.00978 0.00978 -0.00564 0.01324 7 R7 0.06376 -0.06376 0.00301 0.01430 8 R8 -0.00979 0.00979 -0.00842 0.01998 9 R9 -0.24965 0.24965 -0.00518 0.03034 10 R10 -0.00418 0.00418 -0.01020 0.03174 11 R11 -0.00362 0.00362 0.01949 0.03348 12 R12 0.07197 -0.07197 -0.01888 0.03476 13 R13 0.00346 -0.00346 -0.01982 0.03957 14 R14 0.00316 -0.00316 -0.04699 0.04017 15 R15 0.00312 -0.00312 -0.01727 0.04164 16 R16 0.00344 -0.00344 -0.00468 0.04296 17 A1 -0.06336 0.06336 -0.02214 0.04786 18 A2 -0.01937 0.01937 -0.00314 0.04986 19 A3 -0.02459 0.02459 0.01265 0.05478 20 A4 0.09424 -0.09424 -0.01889 0.05596 21 A5 0.11445 -0.11445 0.00372 0.07149 22 A6 -0.10367 0.10367 -0.00606 0.07539 23 A7 -0.00827 0.00827 -0.00556 0.07906 24 A8 -0.00994 0.00994 0.00311 0.08383 25 A9 0.01821 -0.01821 0.02667 0.08667 26 A10 -0.00184 0.00184 -0.05497 0.10299 27 A11 0.01337 -0.01337 -0.03107 0.10886 28 A12 -0.01154 0.01154 -0.04196 0.14564 29 A13 -0.00205 0.00205 -0.02694 0.15094 30 A14 -0.05681 0.05681 -0.00951 0.24121 31 A15 -0.05312 0.05312 0.00703 0.28629 32 A16 0.09081 -0.09081 -0.06009 0.34037 33 A17 0.10737 -0.10737 0.00144 0.38245 34 A18 -0.06430 0.06430 0.00086 0.38443 35 A19 0.00086 -0.00086 0.00015 0.38489 36 A20 0.05978 -0.05978 0.00231 0.38689 37 A21 0.11230 -0.11230 -0.01313 0.39357 38 A22 -0.03783 0.03783 -0.01700 0.39756 39 A23 -0.04166 0.04166 0.00167 0.41770 40 A24 -0.07879 0.07879 0.00954 0.42184 41 A25 -0.02752 0.02752 -0.00107 0.42544 42 A26 0.10339 -0.10339 0.00175 0.43209 43 A27 0.08370 -0.08370 0.000001000.00000 44 A28 -0.03510 0.03510 0.000001000.00000 45 A29 -0.03062 0.03062 0.000001000.00000 46 A30 -0.08621 0.08621 0.000001000.00000 47 D1 -0.03248 0.03248 0.000001000.00000 48 D2 -0.04158 0.04158 0.000001000.00000 49 D3 0.03174 -0.03174 0.000001000.00000 50 D4 0.02264 -0.02264 0.000001000.00000 51 D5 -0.12165 0.12165 0.000001000.00000 52 D6 -0.13075 0.13075 0.000001000.00000 53 D7 0.13164 -0.13164 0.000001000.00000 54 D8 0.11916 -0.11916 0.000001000.00000 55 D9 0.14112 -0.14112 0.000001000.00000 56 D10 0.15074 -0.15074 0.000001000.00000 57 D11 0.13826 -0.13826 0.000001000.00000 58 D12 0.16022 -0.16022 0.000001000.00000 59 D13 0.12720 -0.12720 0.000001000.00000 60 D14 0.11472 -0.11472 0.000001000.00000 61 D15 0.13668 -0.13668 0.000001000.00000 62 D16 -0.01133 0.01133 0.000001000.00000 63 D17 -0.01134 0.01134 0.000001000.00000 64 D18 -0.00055 0.00055 0.000001000.00000 65 D19 -0.00056 0.00056 0.000001000.00000 66 D20 -0.03885 0.03885 0.000001000.00000 67 D21 -0.11588 0.11588 0.000001000.00000 68 D22 0.05961 -0.05961 0.000001000.00000 69 D23 -0.03891 0.03891 0.000001000.00000 70 D24 -0.11594 0.11594 0.000001000.00000 71 D25 0.05955 -0.05955 0.000001000.00000 72 D26 0.11768 -0.11768 0.000001000.00000 73 D27 0.13408 -0.13408 0.000001000.00000 74 D28 0.11721 -0.11721 0.000001000.00000 75 D29 0.11560 -0.11560 0.000001000.00000 76 D30 0.13201 -0.13201 0.000001000.00000 77 D31 0.11513 -0.11513 0.000001000.00000 78 D32 0.10433 -0.10433 0.000001000.00000 79 D33 0.12074 -0.12074 0.000001000.00000 80 D34 0.10386 -0.10386 0.000001000.00000 81 D35 -0.14739 0.14739 0.000001000.00000 82 D36 -0.23584 0.23584 0.000001000.00000 83 D37 -0.07842 0.07842 0.000001000.00000 84 D38 -0.09154 0.09154 0.000001000.00000 85 D39 -0.17998 0.17998 0.000001000.00000 86 D40 -0.02256 0.02256 0.000001000.00000 87 D41 -0.25607 0.25607 0.000001000.00000 88 D42 -0.34451 0.34451 0.000001000.00000 89 D43 -0.18710 0.18710 0.000001000.00000 RFO step: Lambda0=2.378995451D-02 Lambda=-1.04990947D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.203 Iteration 1 RMS(Cart)= 0.03231894 RMS(Int)= 0.00066668 Iteration 2 RMS(Cart)= 0.00077977 RMS(Int)= 0.00030602 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00030602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88178 -0.04952 0.00000 -0.00784 -0.00783 2.87395 R2 3.74110 -0.09130 0.00000 -0.10144 -0.10155 3.63955 R3 2.02593 0.02189 0.00000 0.00597 0.00597 2.03191 R4 2.02476 0.02409 0.00000 0.00874 0.00874 2.03350 R5 3.08025 -0.18378 0.00000 -0.09428 -0.09410 2.98615 R6 2.02755 0.00495 0.00000 0.00508 0.00508 2.03262 R7 2.88893 -0.06929 0.00000 -0.02613 -0.02602 2.86291 R8 2.02733 -0.00126 0.00000 0.00522 0.00522 2.03255 R9 3.77085 -0.08754 0.00000 0.06675 0.06677 3.83762 R10 2.02798 0.01976 0.00000 0.00436 0.00436 2.03233 R11 2.02825 0.02476 0.00000 0.00342 0.00342 2.03167 R12 3.13277 -0.09075 0.00000 -0.04603 -0.04621 3.08655 R13 2.02618 0.01469 0.00000 0.00154 0.00154 2.02772 R14 2.02738 0.01875 0.00000 0.00301 0.00301 2.03039 R15 2.02535 0.02048 0.00000 0.00577 0.00577 2.03112 R16 2.02417 0.01564 0.00000 0.00609 0.00609 2.03026 A1 1.82722 -0.02180 0.00000 0.02055 0.02056 1.84779 A2 1.84192 0.01898 0.00000 0.00888 0.00902 1.85094 A3 1.95507 0.00943 0.00000 -0.00053 -0.00028 1.95479 A4 2.11674 -0.01239 0.00000 -0.02990 -0.03000 2.08673 A5 1.77398 0.00517 0.00000 -0.01290 -0.01302 1.76096 A6 1.94749 0.00008 0.00000 0.01440 0.01404 1.96153 A7 1.96986 0.01101 0.00000 0.01401 0.01380 1.98366 A8 2.03148 0.00940 0.00000 -0.00194 -0.00184 2.02964 A9 2.28184 -0.02042 0.00000 -0.01206 -0.01196 2.26988 A10 1.81731 0.03242 0.00000 0.01931 0.01923 1.83654 A11 2.23992 -0.01956 0.00000 -0.00956 -0.00953 2.23040 A12 2.22595 -0.01286 0.00000 -0.00974 -0.00971 2.21624 A13 2.07502 -0.03093 0.00000 -0.02939 -0.02955 2.04548 A14 2.02250 -0.00014 0.00000 0.01673 0.01561 2.03811 A15 1.90250 0.01850 0.00000 0.03198 0.03143 1.93393 A16 1.72413 0.01088 0.00000 -0.02524 -0.02513 1.69900 A17 1.79029 0.00300 0.00000 -0.02060 -0.02026 1.77003 A18 1.93121 -0.00220 0.00000 0.02009 0.01912 1.95033 A19 1.77212 -0.00013 0.00000 -0.00943 -0.00992 1.76220 A20 1.84859 -0.00456 0.00000 -0.02203 -0.02172 1.82687 A21 2.01581 -0.00628 0.00000 -0.03330 -0.03314 1.98267 A22 2.05098 0.00298 0.00000 0.01877 0.01863 2.06961 A23 1.84378 0.00143 0.00000 0.01438 0.01393 1.85770 A24 1.93371 0.00567 0.00000 0.02660 0.02560 1.95930 A25 1.79785 0.01029 0.00000 0.03068 0.03037 1.82823 A26 2.02677 -0.01098 0.00000 -0.03621 -0.03640 1.99036 A27 1.84470 -0.00660 0.00000 -0.01367 -0.01361 1.83109 A28 1.81058 0.01300 0.00000 0.01161 0.01234 1.82292 A29 2.04767 -0.01338 0.00000 -0.00978 -0.00964 2.03802 A30 1.93972 0.00660 0.00000 0.01568 0.01517 1.95490 D1 -1.18726 0.00534 0.00000 0.00816 0.00810 -1.17916 D2 1.95364 0.00373 0.00000 0.00588 0.00588 1.95951 D3 1.06510 -0.01104 0.00000 -0.01042 -0.01044 1.05466 D4 -2.07719 -0.01265 0.00000 -0.01269 -0.01266 -2.08985 D5 -3.09547 0.00674 0.00000 0.01261 0.01258 -3.08289 D6 0.04542 0.00513 0.00000 0.01034 0.01036 0.05579 D7 1.37577 -0.01556 0.00000 -0.04165 -0.04184 1.33394 D8 -2.94163 0.00154 0.00000 -0.02490 -0.02542 -2.96705 D9 -0.78248 -0.00233 0.00000 -0.03925 -0.03928 -0.82176 D10 -0.69939 -0.01468 0.00000 -0.05172 -0.05153 -0.75092 D11 1.26639 0.00242 0.00000 -0.03497 -0.03512 1.23127 D12 -2.85764 -0.00144 0.00000 -0.04933 -0.04897 -2.90661 D13 -2.87016 -0.01108 0.00000 -0.03990 -0.04001 -2.91018 D14 -0.90438 0.00603 0.00000 -0.02315 -0.02360 -0.92798 D15 1.25477 0.00216 0.00000 -0.03751 -0.03745 1.21732 D16 0.01527 -0.00318 0.00000 -0.01636 -0.01626 -0.00099 D17 -3.13045 -0.00216 0.00000 -0.01736 -0.01724 3.13549 D18 -3.12550 -0.00130 0.00000 -0.01368 -0.01366 -3.13916 D19 0.01196 -0.00027 0.00000 -0.01468 -0.01465 -0.00268 D20 1.09310 -0.00181 0.00000 -0.01427 -0.01414 1.07897 D21 -0.95749 0.00872 0.00000 0.03131 0.03188 -0.92561 D22 3.13412 -0.00379 0.00000 -0.03571 -0.03619 3.09792 D23 -2.04441 -0.00281 0.00000 -0.01328 -0.01316 -2.05757 D24 2.18819 0.00773 0.00000 0.03230 0.03286 2.22104 D25 -0.00339 -0.00478 0.00000 -0.03472 -0.03522 -0.03861 D26 -0.81596 0.01250 0.00000 -0.01263 -0.01256 -0.82853 D27 -2.96729 0.01117 0.00000 -0.01978 -0.01973 -2.98702 D28 1.16873 0.01141 0.00000 -0.01569 -0.01581 1.15292 D29 1.38557 0.00260 0.00000 -0.02865 -0.02835 1.35722 D30 -0.76575 0.00127 0.00000 -0.03580 -0.03552 -0.80127 D31 -2.91292 0.00150 0.00000 -0.03171 -0.03160 -2.94451 D32 -2.91520 0.00446 0.00000 -0.02071 -0.02067 -2.93587 D33 1.21667 0.00312 0.00000 -0.02786 -0.02785 1.18882 D34 -0.93050 0.00336 0.00000 -0.02377 -0.02392 -0.95442 D35 -0.35887 0.00393 0.00000 0.03467 0.03481 -0.32406 D36 -2.47855 0.00628 0.00000 0.05692 0.05683 -2.42171 D37 1.65846 -0.00391 0.00000 0.03387 0.03377 1.69222 D38 1.64744 -0.00032 0.00000 0.01024 0.01011 1.65755 D39 -0.47223 0.00202 0.00000 0.03249 0.03213 -0.44010 D40 -2.61842 -0.00816 0.00000 0.00944 0.00906 -2.60935 D41 -2.46878 0.01042 0.00000 0.07019 0.07062 -2.39816 D42 1.69473 0.01276 0.00000 0.09245 0.09264 1.78737 D43 -0.45145 0.00257 0.00000 0.06939 0.06957 -0.38188 Item Value Threshold Converged? Maximum Force 0.183784 0.000450 NO RMS Force 0.029266 0.000300 NO Maximum Displacement 0.156122 0.001800 NO RMS Displacement 0.032339 0.001200 NO Predicted change in Energy=-3.557672D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000868 -0.006547 0.032930 2 6 0 0.058832 0.004559 1.552615 3 6 0 1.529298 -0.005726 2.131110 4 6 0 2.434565 -0.025584 0.916496 5 6 0 2.321820 1.556979 -0.351125 6 6 0 0.704524 1.694474 -0.533416 7 1 0 0.490103 -0.912615 -0.276632 8 1 0 -1.009134 0.059305 -0.332465 9 1 0 1.831606 0.004368 3.163284 10 1 0 -0.886591 0.020789 2.065322 11 1 0 2.253163 -0.797181 0.189616 12 1 0 3.468227 0.010089 1.209993 13 1 0 0.569001 1.897795 -1.580093 14 1 0 0.207703 2.418983 0.085068 15 1 0 2.911317 1.267916 -1.199839 16 1 0 2.658490 2.480454 0.082767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520831 0.000000 3 C 2.595854 1.580200 0.000000 4 C 2.589195 2.459606 1.514987 0.000000 5 C 2.824699 3.339962 3.038359 2.030783 0.000000 6 C 1.925968 2.761206 3.266593 2.837937 1.633334 7 H 1.075238 2.091255 2.774814 2.447714 3.075650 8 H 1.076083 2.167273 3.537947 3.664174 3.652209 9 H 3.626408 2.395200 1.075581 2.326480 3.873239 10 H 2.217870 1.075619 2.416930 3.514544 4.300348 11 H 2.392171 2.704744 2.218058 1.075465 2.416440 12 H 3.661739 3.426572 2.146661 1.075115 2.478752 13 H 2.559519 3.695738 4.280022 3.662332 2.167693 14 H 2.434891 2.829364 3.436876 3.409706 2.324394 15 H 3.408033 4.160378 3.824573 2.525730 1.073024 16 H 3.640139 3.879270 3.413484 2.650561 1.074438 6 7 8 9 10 6 C 0.000000 7 H 2.628464 0.000000 8 H 2.377138 1.787584 0.000000 9 H 4.218099 3.804406 4.504784 0.000000 10 H 3.476537 2.872503 2.401225 2.931618 0.000000 11 H 3.021490 1.827318 3.413022 3.108519 3.747719 12 H 3.676232 3.454078 4.735859 2.548314 4.438034 13 H 1.074821 3.098974 2.725277 5.261071 4.350971 14 H 1.074369 3.363052 2.687584 4.235899 3.297002 15 H 2.344356 3.386636 4.193211 4.668958 5.161464 16 H 2.194409 4.042769 4.414278 4.037861 4.748481 11 12 13 14 15 11 H 0.000000 12 H 1.780235 0.000000 13 H 3.637468 4.444495 0.000000 14 H 3.812945 4.207048 1.781835 0.000000 15 H 2.574564 2.774810 2.455155 3.207097 0.000000 16 H 3.304331 2.833552 2.733233 2.451559 1.783045 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.213757 -1.273729 0.592159 2 6 0 -1.367486 -0.790807 -0.273071 3 6 0 -1.460103 0.782643 -0.385804 4 6 0 -0.311134 1.309683 0.449232 5 6 0 1.567253 0.797140 -0.127866 6 6 0 1.392148 -0.809471 -0.364338 7 1 0 -0.384975 -0.864314 1.571547 8 1 0 -0.140420 -2.347247 0.603787 9 1 0 -2.177768 1.362756 -0.938345 10 1 0 -1.985977 -1.553780 -0.711588 11 1 0 -0.245528 0.954391 1.462192 12 1 0 -0.263678 2.382603 0.399592 13 1 0 2.286835 -1.240131 0.047134 14 1 0 1.216488 -1.133757 -1.373421 15 1 0 2.198456 1.132402 0.672485 16 1 0 1.855040 1.214325 -1.075258 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4157023 3.4205693 2.2990071 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.5190820911 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.210347372464 A.U. after 13 cycles Convg = 0.2716D-08 -V/T = 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.43D-01 Max=4.37D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.77D-02 Max=2.23D-01 LinEq1: Iter= 2 NonCon= 51 RMS=7.77D-03 Max=3.94D-02 LinEq1: Iter= 3 NonCon= 51 RMS=1.21D-03 Max=1.35D-02 LinEq1: Iter= 4 NonCon= 51 RMS=2.04D-04 Max=1.46D-03 LinEq1: Iter= 5 NonCon= 51 RMS=2.85D-05 Max=1.60D-04 LinEq1: Iter= 6 NonCon= 51 RMS=3.32D-06 Max=1.84D-05 LinEq1: Iter= 7 NonCon= 30 RMS=3.97D-07 Max=1.61D-06 LinEq1: Iter= 8 NonCon= 3 RMS=4.75D-08 Max=1.76D-07 LinEq1: Iter= 9 NonCon= 0 RMS=6.50D-09 Max=3.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 61.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.013535395 0.080029495 0.051576999 2 6 0.164723311 0.005419750 0.010905524 3 6 -0.151124585 0.005844079 -0.142528390 4 6 -0.013034921 0.064750726 0.025530007 5 6 -0.105714056 -0.044252835 0.053911043 6 6 0.082011076 -0.093970954 0.025467645 7 1 0.015212008 -0.006844196 -0.023728019 8 1 -0.019248617 0.002903890 -0.009004750 9 1 -0.002665668 0.001497805 -0.000644105 10 1 0.002613142 0.001257293 0.013703001 11 1 -0.003363462 -0.012449841 -0.011473810 12 1 0.021867143 0.004787602 0.002784361 13 1 -0.014439001 -0.009015972 -0.019252642 14 1 -0.002917262 0.005685689 0.016097769 15 1 0.000891271 -0.012773095 -0.011873226 16 1 0.011654227 0.007130563 0.018528595 ------------------------------------------------------------------- Cartesian Forces: Max 0.164723311 RMS 0.050225773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.171234782 RMS 0.027411551 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. LST/QST climbing along tangent vector Eigenvalues --- -0.01970 -0.01007 -0.00122 0.00713 0.01071 Eigenvalues --- 0.01417 0.01501 0.02093 0.03138 0.03312 Eigenvalues --- 0.03439 0.03755 0.04022 0.04340 0.04447 Eigenvalues --- 0.04602 0.05267 0.05385 0.05968 0.06835 Eigenvalues --- 0.07248 0.07489 0.08263 0.08347 0.09005 Eigenvalues --- 0.10854 0.13878 0.15750 0.16830 0.26115 Eigenvalues --- 0.30074 0.36322 0.38084 0.38111 0.38135 Eigenvalues --- 0.38307 0.39302 0.39835 0.41454 0.41908 Eigenvalues --- 0.42201 0.433681000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D40 D43 D14 1 0.57135 0.48054 -0.20266 -0.14503 0.14485 D37 D38 D11 D8 R12 1 -0.14064 -0.13866 0.13673 0.13482 -0.12232 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05729 -0.05729 -0.02610 -0.00122 2 R2 -0.30462 0.30462 -0.00262 -0.01007 3 R3 -0.00380 0.00380 -0.04207 -0.01970 4 R4 -0.00437 0.00437 0.00160 0.00713 5 R5 -0.03021 0.03021 -0.00494 0.01071 6 R6 -0.00993 0.00993 -0.00546 0.01417 7 R7 0.06386 -0.06386 0.00309 0.01501 8 R8 -0.00993 0.00993 -0.00718 0.02093 9 R9 -0.24757 0.24757 -0.00178 0.03138 10 R10 -0.00437 0.00437 0.00070 0.03312 11 R11 -0.00383 0.00383 -0.00438 0.03439 12 R12 0.07548 -0.07548 -0.00065 0.03755 13 R13 0.00338 -0.00338 -0.00974 0.04022 14 R14 0.00313 -0.00313 0.03277 0.04340 15 R15 0.00314 -0.00314 0.00949 0.04447 16 R16 0.00344 -0.00344 0.00692 0.04602 17 A1 -0.06458 0.06458 0.00446 0.05267 18 A2 -0.02238 0.02238 -0.01392 0.05385 19 A3 -0.02774 0.02774 -0.02571 0.05968 20 A4 0.09871 -0.09871 -0.01296 0.06835 21 A5 0.11738 -0.11738 -0.00310 0.07248 22 A6 -0.10166 0.10166 -0.00548 0.07489 23 A7 -0.00987 0.00987 -0.00281 0.08263 24 A8 -0.01010 0.01010 0.02374 0.08347 25 A9 0.01995 -0.01995 0.00561 0.09005 26 A10 -0.00543 0.00543 0.00927 0.10854 27 A11 0.01529 -0.01529 -0.07499 0.13878 28 A12 -0.00986 0.00986 -0.00511 0.15750 29 A13 -0.00425 0.00425 -0.04010 0.16830 30 A14 -0.05295 0.05295 0.00013 0.26115 31 A15 -0.05061 0.05061 0.00141 0.30074 32 A16 0.09139 -0.09139 -0.05301 0.36322 33 A17 0.10943 -0.10943 0.00030 0.38084 34 A18 -0.05917 0.05917 0.00159 0.38111 35 A19 0.00045 -0.00045 0.00059 0.38135 36 A20 0.06084 -0.06084 0.00552 0.38307 37 A21 0.11448 -0.11448 -0.01128 0.39302 38 A22 -0.03707 0.03707 -0.03220 0.39835 39 A23 -0.04110 0.04110 -0.00008 0.41454 40 A24 -0.07407 0.07407 0.00651 0.41908 41 A25 -0.02715 0.02715 -0.00348 0.42201 42 A26 0.10608 -0.10608 -0.01517 0.43368 43 A27 0.08662 -0.08662 0.000001000.00000 44 A28 -0.03978 0.03978 0.000001000.00000 45 A29 -0.03218 0.03218 0.000001000.00000 46 A30 -0.08373 0.08373 0.000001000.00000 47 D1 -0.04001 0.04001 0.000001000.00000 48 D2 -0.04906 0.04906 0.000001000.00000 49 D3 0.02683 -0.02683 0.000001000.00000 50 D4 0.01778 -0.01778 0.000001000.00000 51 D5 -0.13058 0.13058 0.000001000.00000 52 D6 -0.13963 0.13963 0.000001000.00000 53 D7 0.13928 -0.13928 0.000001000.00000 54 D8 0.12648 -0.12648 0.000001000.00000 55 D9 0.14694 -0.14694 0.000001000.00000 56 D10 0.15739 -0.15739 0.000001000.00000 57 D11 0.14459 -0.14459 0.000001000.00000 58 D12 0.16505 -0.16505 0.000001000.00000 59 D13 0.13438 -0.13438 0.000001000.00000 60 D14 0.12157 -0.12157 0.000001000.00000 61 D15 0.14203 -0.14203 0.000001000.00000 62 D16 -0.01047 0.01047 0.000001000.00000 63 D17 -0.01135 0.01135 0.000001000.00000 64 D18 0.00020 -0.00020 0.000001000.00000 65 D19 -0.00068 0.00068 0.000001000.00000 66 D20 -0.03023 0.03023 0.000001000.00000 67 D21 -0.11029 0.11029 0.000001000.00000 68 D22 0.07198 -0.07198 0.000001000.00000 69 D23 -0.02946 0.02946 0.000001000.00000 70 D24 -0.10953 0.10953 0.000001000.00000 71 D25 0.07275 -0.07275 0.000001000.00000 72 D26 0.10718 -0.10718 0.000001000.00000 73 D27 0.12339 -0.12339 0.000001000.00000 74 D28 0.10561 -0.10561 0.000001000.00000 75 D29 0.10518 -0.10518 0.000001000.00000 76 D30 0.12139 -0.12139 0.000001000.00000 77 D31 0.10361 -0.10361 0.000001000.00000 78 D32 0.09404 -0.09404 0.000001000.00000 79 D33 0.11025 -0.11025 0.000001000.00000 80 D34 0.09247 -0.09247 0.000001000.00000 81 D35 -0.14588 0.14588 0.000001000.00000 82 D36 -0.23523 0.23523 0.000001000.00000 83 D37 -0.07418 0.07418 0.000001000.00000 84 D38 -0.08775 0.08775 0.000001000.00000 85 D39 -0.17710 0.17710 0.000001000.00000 86 D40 -0.01605 0.01605 0.000001000.00000 87 D41 -0.25750 0.25750 0.000001000.00000 88 D42 -0.34685 0.34685 0.000001000.00000 89 D43 -0.18580 0.18580 0.000001000.00000 RFO step: Lambda0=2.549742285D-02 Lambda=-8.85642487D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.208 Iteration 1 RMS(Cart)= 0.03490955 RMS(Int)= 0.00064396 Iteration 2 RMS(Cart)= 0.00067580 RMS(Int)= 0.00025198 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00025198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87395 -0.04383 0.00000 -0.02064 -0.02065 2.85331 R2 3.63955 -0.08914 0.00000 0.06468 0.06454 3.70409 R3 2.03191 0.01952 0.00000 0.00448 0.00448 2.03639 R4 2.03350 0.02130 0.00000 0.00365 0.00365 2.03715 R5 2.98615 -0.17123 0.00000 -0.07440 -0.07432 2.91182 R6 2.03262 0.00425 0.00000 0.00530 0.00530 2.03792 R7 2.86291 -0.06130 0.00000 -0.00900 -0.00893 2.85398 R8 2.03255 -0.00135 0.00000 0.00497 0.00497 2.03753 R9 3.83762 -0.08445 0.00000 -0.11903 -0.11893 3.71870 R10 2.03233 0.01725 0.00000 0.00845 0.00845 2.04078 R11 2.03167 0.02194 0.00000 0.00780 0.00780 2.03947 R12 3.08655 -0.08452 0.00000 -0.04315 -0.04323 3.04333 R13 2.02772 0.01332 0.00000 0.00555 0.00555 2.03327 R14 2.03039 0.01726 0.00000 0.00563 0.00563 2.03602 R15 2.03112 0.01886 0.00000 0.00262 0.00262 2.03374 R16 2.03026 0.01445 0.00000 0.00287 0.00287 2.03313 A1 1.84779 -0.02137 0.00000 -0.00962 -0.01015 1.83764 A2 1.85094 0.01761 0.00000 0.01620 0.01599 1.86694 A3 1.95479 0.00862 0.00000 0.01988 0.01956 1.97435 A4 2.08673 -0.01055 0.00000 -0.03210 -0.03211 2.05463 A5 1.76096 0.00629 0.00000 -0.02456 -0.02426 1.73670 A6 1.96153 -0.00165 0.00000 0.02958 0.02864 1.99017 A7 1.98366 0.01084 0.00000 0.00550 0.00568 1.98934 A8 2.02964 0.00808 0.00000 0.00439 0.00430 2.03394 A9 2.26988 -0.01893 0.00000 -0.00989 -0.00998 2.25990 A10 1.83654 0.03158 0.00000 0.02309 0.02335 1.85989 A11 2.23040 -0.01823 0.00000 -0.00741 -0.00754 2.22286 A12 2.21624 -0.01334 0.00000 -0.01568 -0.01581 2.20043 A13 2.04548 -0.03099 0.00000 -0.00944 -0.00915 2.03633 A14 2.03811 -0.00130 0.00000 -0.00160 -0.00162 2.03648 A15 1.93393 0.01674 0.00000 0.00897 0.00879 1.94272 A16 1.69900 0.01148 0.00000 0.00587 0.00567 1.70467 A17 1.77003 0.00538 0.00000 -0.01055 -0.01053 1.75951 A18 1.95033 -0.00282 0.00000 0.00474 0.00477 1.95510 A19 1.76220 0.00075 0.00000 0.02175 0.02150 1.78370 A20 1.82687 -0.00396 0.00000 -0.00879 -0.00893 1.81794 A21 1.98267 -0.00583 0.00000 -0.03396 -0.03386 1.94881 A22 2.06961 0.00254 0.00000 -0.00099 -0.00092 2.06869 A23 1.85770 0.00081 0.00000 0.00717 0.00757 1.86527 A24 1.95930 0.00452 0.00000 0.01153 0.01113 1.97044 A25 1.82823 0.01055 0.00000 0.00260 0.00200 1.83023 A26 1.99036 -0.01060 0.00000 -0.02943 -0.02920 1.96116 A27 1.83109 -0.00533 0.00000 -0.03263 -0.03265 1.79844 A28 1.82292 0.01278 0.00000 0.02582 0.02584 1.84876 A29 2.03802 -0.01333 0.00000 0.00400 0.00396 2.04198 A30 1.95490 0.00505 0.00000 0.02615 0.02510 1.98000 D1 -1.17916 0.00506 0.00000 0.03021 0.03047 -1.14869 D2 1.95951 0.00337 0.00000 0.02990 0.02999 1.98950 D3 1.05466 -0.00977 0.00000 -0.00429 -0.00447 1.05019 D4 -2.08985 -0.01145 0.00000 -0.00459 -0.00496 -2.09481 D5 -3.08289 0.00516 0.00000 0.05512 0.05570 -3.02719 D6 0.05579 0.00348 0.00000 0.05482 0.05521 0.11099 D7 1.33394 -0.01531 0.00000 -0.05534 -0.05511 1.27883 D8 -2.96705 0.00122 0.00000 -0.03708 -0.03724 -3.00430 D9 -0.82176 -0.00263 0.00000 -0.04515 -0.04491 -0.86667 D10 -0.75092 -0.01437 0.00000 -0.04813 -0.04788 -0.79880 D11 1.23127 0.00216 0.00000 -0.02987 -0.03002 1.20126 D12 -2.90661 -0.00169 0.00000 -0.03794 -0.03769 -2.94430 D13 -2.91018 -0.01089 0.00000 -0.04715 -0.04704 -2.95722 D14 -0.92798 0.00564 0.00000 -0.02888 -0.02918 -0.95715 D15 1.21732 0.00179 0.00000 -0.03695 -0.03684 1.18047 D16 -0.00099 -0.00335 0.00000 0.00995 0.00983 0.00884 D17 3.13549 -0.00260 0.00000 0.01040 0.01020 -3.13749 D18 -3.13916 -0.00144 0.00000 0.01027 0.01036 -3.12880 D19 -0.00268 -0.00070 0.00000 0.01073 0.01073 0.00805 D20 1.07897 -0.00254 0.00000 0.01624 0.01605 1.09502 D21 -0.92561 0.00731 0.00000 0.01693 0.01678 -0.90882 D22 3.09792 -0.00363 0.00000 0.00287 0.00276 3.10069 D23 -2.05757 -0.00326 0.00000 0.01576 0.01565 -2.04192 D24 2.22104 0.00660 0.00000 0.01645 0.01639 2.23743 D25 -0.03861 -0.00435 0.00000 0.00239 0.00236 -0.03625 D26 -0.82853 0.01246 0.00000 -0.02231 -0.02228 -0.85080 D27 -2.98702 0.01091 0.00000 -0.02729 -0.02712 -3.01414 D28 1.15292 0.01148 0.00000 -0.01541 -0.01558 1.13735 D29 1.35722 0.00297 0.00000 -0.02497 -0.02498 1.33224 D30 -0.80127 0.00142 0.00000 -0.02995 -0.02982 -0.83109 D31 -2.94451 0.00199 0.00000 -0.01808 -0.01828 -2.96280 D32 -2.93587 0.00446 0.00000 -0.02082 -0.02088 -2.95676 D33 1.18882 0.00292 0.00000 -0.02579 -0.02572 1.16310 D34 -0.95442 0.00348 0.00000 -0.01392 -0.01418 -0.96860 D35 -0.32406 0.00329 0.00000 0.04051 0.04087 -0.28319 D36 -2.42171 0.00468 0.00000 0.06081 0.06119 -2.36052 D37 1.69222 -0.00319 0.00000 0.00395 0.00392 1.69614 D38 1.65755 0.00009 0.00000 0.04407 0.04417 1.70173 D39 -0.44010 0.00148 0.00000 0.06437 0.06450 -0.37560 D40 -2.60935 -0.00638 0.00000 0.00751 0.00723 -2.60212 D41 -2.39816 0.00912 0.00000 0.06584 0.06601 -2.33215 D42 1.78737 0.01051 0.00000 0.08614 0.08634 1.87371 D43 -0.38188 0.00264 0.00000 0.02928 0.02906 -0.35282 Item Value Threshold Converged? Maximum Force 0.171235 0.000450 NO RMS Force 0.027412 0.000300 NO Maximum Displacement 0.156972 0.001800 NO RMS Displacement 0.034942 0.001200 NO Predicted change in Energy=-2.931916D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019709 -0.023468 0.049499 2 6 0 0.073459 0.004743 1.556263 3 6 0 1.517276 0.009322 2.094459 4 6 0 2.426344 -0.004293 0.888514 5 6 0 2.316163 1.546132 -0.318329 6 6 0 0.728253 1.687426 -0.546712 7 1 0 0.469097 -0.925923 -0.278963 8 1 0 -1.028444 0.086757 -0.314398 9 1 0 1.831013 0.024143 3.125910 10 1 0 -0.859757 0.021912 2.096453 11 1 0 2.243981 -0.773173 0.152427 12 1 0 3.464691 0.039096 1.179580 13 1 0 0.594817 1.846973 -1.602628 14 1 0 0.209016 2.405309 0.063673 15 1 0 2.933403 1.272084 -1.155949 16 1 0 2.644190 2.451015 0.165834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509905 0.000000 3 C 2.558371 1.540871 0.000000 4 C 2.586018 2.445820 1.510262 0.000000 5 C 2.838175 3.304496 2.970109 1.967849 0.000000 6 C 1.960120 2.771764 3.227130 2.793796 1.610459 7 H 1.077611 2.095405 2.757988 2.458296 3.086139 8 H 1.078015 2.172622 3.505607 3.659351 3.649135 9 H 3.590508 2.356515 1.078212 2.315419 3.796657 10 H 2.213088 1.078421 2.377068 3.501180 4.270935 11 H 2.386828 2.699458 2.216278 1.079934 2.367698 12 H 3.663610 3.412261 2.151816 1.079243 2.415369 13 H 2.570159 3.693808 4.230407 3.603813 2.168631 14 H 2.439564 2.830003 3.402410 3.376846 2.307418 15 H 3.442736 4.140232 3.763659 2.462941 1.075962 16 H 3.637714 3.811325 3.309289 2.568709 1.077418 6 7 8 9 10 6 C 0.000000 7 H 2.639780 0.000000 8 H 2.387906 1.808150 0.000000 9 H 4.179801 3.788219 4.473939 0.000000 10 H 3.504573 2.882160 2.417614 2.880978 0.000000 11 H 2.973343 1.832933 3.415578 3.106100 3.747611 12 H 3.631138 3.468745 4.735240 2.541127 4.420611 13 H 1.076207 3.075198 2.718984 5.216317 4.373767 14 H 1.075888 3.358891 2.655171 4.204536 3.309842 15 H 2.325158 3.416598 4.220123 4.594228 5.150641 16 H 2.182110 4.041359 4.394154 3.913185 4.680329 11 12 13 14 15 11 H 0.000000 12 H 1.790239 0.000000 13 H 3.558809 4.386944 0.000000 14 H 3.775144 4.176558 1.799206 0.000000 15 H 2.523930 2.693923 2.449286 3.192798 0.000000 16 H 3.248959 2.741944 2.773492 2.437745 1.794611 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.314956 -1.276350 0.580814 2 6 0 -1.410139 -0.693483 -0.279798 3 6 0 -1.383123 0.844430 -0.371328 4 6 0 -0.207508 1.304497 0.457623 5 6 0 1.574771 0.716791 -0.134420 6 6 0 1.355338 -0.862914 -0.357939 7 1 0 -0.445889 -0.873805 1.571803 8 1 0 -0.276968 -2.353129 0.545904 9 1 0 -2.060766 1.479262 -0.919351 10 1 0 -2.087445 -1.395937 -0.738936 11 1 0 -0.152941 0.932705 1.470070 12 1 0 -0.092150 2.376651 0.413529 13 1 0 2.206854 -1.345561 0.089491 14 1 0 1.156539 -1.190971 -1.363121 15 1 0 2.233061 1.037673 0.653858 16 1 0 1.833404 1.135285 -1.092961 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4694083 3.4880999 2.3392645 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.0909239878 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.181120429673 A.U. after 12 cycles Convg = 0.6424D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.30D-01 Max=4.17D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.37D-02 Max=2.22D-01 LinEq1: Iter= 2 NonCon= 51 RMS=6.71D-03 Max=3.40D-02 LinEq1: Iter= 3 NonCon= 51 RMS=9.48D-04 Max=6.68D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.52D-04 Max=8.05D-04 LinEq1: Iter= 5 NonCon= 51 RMS=1.53D-05 Max=1.06D-04 LinEq1: Iter= 6 NonCon= 51 RMS=2.03D-06 Max=1.25D-05 LinEq1: Iter= 7 NonCon= 24 RMS=2.54D-07 Max=1.58D-06 LinEq1: Iter= 8 NonCon= 3 RMS=3.63D-08 Max=2.64D-07 LinEq1: Iter= 9 NonCon= 0 RMS=5.65D-09 Max=4.37D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.015702883 0.076783066 0.043476023 2 6 0.151550044 0.005599089 0.009486731 3 6 -0.141750272 0.003710101 -0.126887289 4 6 -0.008892709 0.066832974 0.017152820 5 6 -0.099295070 -0.046576078 0.052554158 6 6 0.073846702 -0.089826819 0.027731722 7 1 0.011844026 -0.005876967 -0.022536140 8 1 -0.016809668 0.001541130 -0.007660521 9 1 -0.002105908 0.001385103 -0.000998780 10 1 0.002996071 0.001357109 0.012159809 11 1 -0.001986601 -0.012286539 -0.008711798 12 1 0.019133446 0.002552654 0.003370183 13 1 -0.013470010 -0.007952399 -0.016938158 14 1 -0.002936027 0.006093232 0.013426806 15 1 0.001132890 -0.009778963 -0.011630880 16 1 0.011040200 0.006443304 0.016005313 ------------------------------------------------------------------- Cartesian Forces: Max 0.151550044 RMS 0.046651833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.156856352 RMS 0.025386601 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. LST/QST climbing along tangent vector Eigenvalues --- -0.01941 -0.01001 -0.00127 0.00767 0.01082 Eigenvalues --- 0.01501 0.01584 0.02200 0.03234 0.03462 Eigenvalues --- 0.03496 0.03848 0.04165 0.04494 0.04737 Eigenvalues --- 0.04793 0.05312 0.05562 0.06022 0.07205 Eigenvalues --- 0.07536 0.07973 0.08365 0.08706 0.09353 Eigenvalues --- 0.11198 0.16163 0.17260 0.19468 0.28104 Eigenvalues --- 0.31568 0.37213 0.37645 0.37811 0.37883 Eigenvalues --- 0.38026 0.39147 0.40074 0.41104 0.41660 Eigenvalues --- 0.41858 0.444821000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D40 D38 D39 1 0.56049 0.48179 -0.21207 -0.15919 -0.14581 D14 D8 D37 D11 D13 1 0.14545 0.13812 -0.13520 0.13456 0.12288 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05911 -0.05911 -0.02729 -0.00127 2 R2 -0.30364 0.30364 -0.00381 -0.01001 3 R3 -0.00394 0.00394 -0.03967 -0.01941 4 R4 -0.00451 0.00451 0.00100 0.00767 5 R5 -0.02997 0.02997 -0.00361 0.01082 6 R6 -0.01001 0.01001 -0.00583 0.01501 7 R7 0.06386 -0.06386 0.00199 0.01584 8 R8 -0.01002 0.01002 -0.00589 0.02200 9 R9 -0.25032 0.25032 -0.00209 0.03234 10 R10 -0.00437 0.00437 -0.00183 0.03462 11 R11 -0.00388 0.00388 -0.00302 0.03496 12 R12 0.07866 -0.07866 -0.00156 0.03848 13 R13 0.00345 -0.00345 -0.00120 0.04165 14 R14 0.00323 -0.00323 -0.00584 0.04494 15 R15 0.00315 -0.00315 -0.01270 0.04737 16 R16 0.00345 -0.00345 -0.02938 0.04793 17 A1 -0.06542 0.06542 0.00572 0.05312 18 A2 -0.02416 0.02416 -0.00613 0.05562 19 A3 -0.02857 0.02857 -0.02159 0.06022 20 A4 0.10263 -0.10263 0.00364 0.07205 21 A5 0.11945 -0.11945 -0.00304 0.07536 22 A6 -0.09672 0.09672 0.01226 0.07973 23 A7 -0.01243 0.01243 -0.00759 0.08365 24 A8 -0.00969 0.00969 -0.02002 0.08706 25 A9 0.02209 -0.02209 0.00040 0.09353 26 A10 -0.01131 0.01131 0.00350 0.11198 27 A11 0.01850 -0.01850 0.01439 0.16163 28 A12 -0.00720 0.00720 -0.07401 0.17260 29 A13 -0.00680 0.00680 -0.00952 0.19468 30 A14 -0.05254 0.05254 0.00865 0.28104 31 A15 -0.04927 0.04927 0.00362 0.31568 32 A16 0.09350 -0.09350 0.03417 0.37213 33 A17 0.11098 -0.11098 0.01162 0.37645 34 A18 -0.05955 0.05955 0.00208 0.37811 35 A19 0.00005 -0.00005 0.00780 0.37883 36 A20 0.06299 -0.06299 0.00850 0.38026 37 A21 0.11683 -0.11683 -0.00817 0.39147 38 A22 -0.03735 0.03735 -0.03836 0.40074 39 A23 -0.04393 0.04393 0.00021 0.41104 40 A24 -0.07164 0.07164 0.00625 0.41660 41 A25 -0.02631 0.02631 0.00615 0.41858 42 A26 0.10854 -0.10854 -0.03607 0.44482 43 A27 0.08782 -0.08782 0.000001000.00000 44 A28 -0.04187 0.04187 0.000001000.00000 45 A29 -0.03238 0.03238 0.000001000.00000 46 A30 -0.07799 0.07799 0.000001000.00000 47 D1 -0.04815 0.04815 0.000001000.00000 48 D2 -0.05659 0.05659 0.000001000.00000 49 D3 0.02238 -0.02238 0.000001000.00000 50 D4 0.01394 -0.01394 0.000001000.00000 51 D5 -0.14043 0.14043 0.000001000.00000 52 D6 -0.14887 0.14887 0.000001000.00000 53 D7 0.14528 -0.14528 0.000001000.00000 54 D8 0.13276 -0.13276 0.000001000.00000 55 D9 0.15263 -0.15263 0.000001000.00000 56 D10 0.16345 -0.16345 0.000001000.00000 57 D11 0.15093 -0.15093 0.000001000.00000 58 D12 0.17080 -0.17080 0.000001000.00000 59 D13 0.13971 -0.13971 0.000001000.00000 60 D14 0.12719 -0.12719 0.000001000.00000 61 D15 0.14706 -0.14706 0.000001000.00000 62 D16 -0.00910 0.00910 0.000001000.00000 63 D17 -0.00999 0.00999 0.000001000.00000 64 D18 0.00078 -0.00078 0.000001000.00000 65 D19 -0.00012 0.00012 0.000001000.00000 66 D20 -0.01950 0.01950 0.000001000.00000 67 D21 -0.10073 0.10073 0.000001000.00000 68 D22 0.08415 -0.08415 0.000001000.00000 69 D23 -0.01871 0.01871 0.000001000.00000 70 D24 -0.09994 0.09994 0.000001000.00000 71 D25 0.08494 -0.08494 0.000001000.00000 72 D26 0.09716 -0.09716 0.000001000.00000 73 D27 0.11176 -0.11176 0.000001000.00000 74 D28 0.09476 -0.09476 0.000001000.00000 75 D29 0.09511 -0.09511 0.000001000.00000 76 D30 0.10971 -0.10971 0.000001000.00000 77 D31 0.09271 -0.09271 0.000001000.00000 78 D32 0.08411 -0.08411 0.000001000.00000 79 D33 0.09871 -0.09871 0.000001000.00000 80 D34 0.08171 -0.08171 0.000001000.00000 81 D35 -0.14333 0.14333 0.000001000.00000 82 D36 -0.23503 0.23503 0.000001000.00000 83 D37 -0.06922 0.06922 0.000001000.00000 84 D38 -0.08335 0.08335 0.000001000.00000 85 D39 -0.17505 0.17505 0.000001000.00000 86 D40 -0.00923 0.00923 0.000001000.00000 87 D41 -0.25650 0.25650 0.000001000.00000 88 D42 -0.34820 0.34820 0.000001000.00000 89 D43 -0.18239 0.18239 0.000001000.00000 RFO step: Lambda0=2.666386822D-02 Lambda=-7.72903432D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.212 Iteration 1 RMS(Cart)= 0.03271001 RMS(Int)= 0.00070294 Iteration 2 RMS(Cart)= 0.00083044 RMS(Int)= 0.00031097 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00031097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85331 -0.03831 0.00000 -0.00966 -0.00959 2.84372 R2 3.70409 -0.08522 0.00000 -0.10678 -0.10695 3.59714 R3 2.03639 0.01716 0.00000 0.00631 0.00631 2.04270 R4 2.03715 0.01847 0.00000 0.00910 0.00910 2.04625 R5 2.91182 -0.15686 0.00000 -0.05138 -0.05121 2.86061 R6 2.03792 0.00352 0.00000 0.00477 0.00477 2.04269 R7 2.85398 -0.05408 0.00000 -0.02452 -0.02447 2.82951 R8 2.03753 -0.00155 0.00000 0.00495 0.00495 2.04248 R9 3.71870 -0.08221 0.00000 0.05323 0.05331 3.77200 R10 2.04078 0.01502 0.00000 0.00433 0.00433 2.04511 R11 2.03947 0.01942 0.00000 0.00305 0.00305 2.04252 R12 3.04333 -0.07771 0.00000 -0.03919 -0.03935 3.00398 R13 2.03327 0.01220 0.00000 0.00167 0.00167 2.03494 R14 2.03602 0.01597 0.00000 0.00271 0.00271 2.03873 R15 2.03374 0.01711 0.00000 0.00606 0.00606 2.03979 R16 2.03313 0.01310 0.00000 0.00664 0.00664 2.03977 A1 1.83764 -0.02163 0.00000 0.02414 0.02405 1.86168 A2 1.86694 0.01621 0.00000 0.00996 0.01025 1.87718 A3 1.97435 0.00761 0.00000 -0.00218 -0.00198 1.97237 A4 2.05463 -0.00883 0.00000 -0.03307 -0.03323 2.02140 A5 1.73670 0.00765 0.00000 -0.01124 -0.01127 1.72543 A6 1.99017 -0.00328 0.00000 0.01152 0.01110 2.00127 A7 1.98934 0.01046 0.00000 0.01119 0.01104 2.00037 A8 2.03394 0.00703 0.00000 0.00086 0.00093 2.03488 A9 2.25990 -0.01750 0.00000 -0.01206 -0.01198 2.24791 A10 1.85989 0.02986 0.00000 0.01701 0.01686 1.87676 A11 2.22286 -0.01670 0.00000 -0.00953 -0.00945 2.21340 A12 2.20043 -0.01316 0.00000 -0.00749 -0.00741 2.19301 A13 2.03633 -0.02954 0.00000 -0.02793 -0.02806 2.00827 A14 2.03648 -0.00217 0.00000 0.01337 0.01223 2.04871 A15 1.94272 0.01477 0.00000 0.02878 0.02818 1.97090 A16 1.70467 0.01233 0.00000 -0.02470 -0.02459 1.68008 A17 1.75951 0.00685 0.00000 -0.02152 -0.02122 1.73829 A18 1.95510 -0.00322 0.00000 0.02027 0.01931 1.97441 A19 1.78370 0.00236 0.00000 -0.00169 -0.00205 1.78165 A20 1.81794 -0.00371 0.00000 -0.02440 -0.02428 1.79366 A21 1.94881 -0.00503 0.00000 -0.04008 -0.03989 1.90892 A22 2.06869 0.00187 0.00000 0.01483 0.01473 2.08342 A23 1.86527 0.00012 0.00000 0.01634 0.01593 1.88120 A24 1.97044 0.00349 0.00000 0.02530 0.02407 1.99451 A25 1.83023 0.00965 0.00000 0.02854 0.02800 1.85823 A26 1.96116 -0.00952 0.00000 -0.03589 -0.03588 1.92528 A27 1.79844 -0.00462 0.00000 -0.01094 -0.01086 1.78758 A28 1.84876 0.01236 0.00000 0.01187 0.01249 1.86125 A29 2.04198 -0.01256 0.00000 -0.00832 -0.00814 2.03384 A30 1.98000 0.00368 0.00000 0.01218 0.01170 1.99169 D1 -1.14869 0.00507 0.00000 0.01311 0.01315 -1.13554 D2 1.98950 0.00344 0.00000 0.01068 0.01074 2.00024 D3 1.05019 -0.00878 0.00000 -0.00664 -0.00658 1.04361 D4 -2.09481 -0.01042 0.00000 -0.00907 -0.00899 -2.10380 D5 -3.02719 0.00451 0.00000 0.01422 0.01428 -3.01291 D6 0.11099 0.00287 0.00000 0.01179 0.01187 0.12286 D7 1.27883 -0.01460 0.00000 -0.04614 -0.04627 1.23256 D8 -3.00430 0.00099 0.00000 -0.03295 -0.03342 -3.03772 D9 -0.86667 -0.00261 0.00000 -0.04445 -0.04445 -0.91112 D10 -0.79880 -0.01375 0.00000 -0.05709 -0.05680 -0.85560 D11 1.20126 0.00184 0.00000 -0.04389 -0.04395 1.15731 D12 -2.94430 -0.00175 0.00000 -0.05539 -0.05498 -2.99928 D13 -2.95722 -0.01043 0.00000 -0.04499 -0.04507 -3.00229 D14 -0.95715 0.00516 0.00000 -0.03179 -0.03222 -0.98938 D15 1.18047 0.00156 0.00000 -0.04329 -0.04325 1.13722 D16 0.00884 -0.00306 0.00000 -0.01712 -0.01696 -0.00812 D17 -3.13749 -0.00240 0.00000 -0.01773 -0.01759 3.12811 D18 -3.12880 -0.00123 0.00000 -0.01434 -0.01423 3.14015 D19 0.00805 -0.00057 0.00000 -0.01495 -0.01487 -0.00681 D20 1.09502 -0.00237 0.00000 -0.01999 -0.01986 1.07515 D21 -0.90882 0.00569 0.00000 0.02522 0.02570 -0.88312 D22 3.10069 -0.00219 0.00000 -0.04536 -0.04581 3.05487 D23 -2.04192 -0.00300 0.00000 -0.01938 -0.01923 -2.06115 D24 2.23743 0.00505 0.00000 0.02583 0.02633 2.26376 D25 -0.03625 -0.00283 0.00000 -0.04475 -0.04518 -0.08143 D26 -0.85080 0.01207 0.00000 -0.01159 -0.01146 -0.86226 D27 -3.01414 0.01052 0.00000 -0.01690 -0.01670 -3.03083 D28 1.13735 0.01138 0.00000 -0.01019 -0.01034 1.12700 D29 1.33224 0.00285 0.00000 -0.02705 -0.02677 1.30547 D30 -0.83109 0.00129 0.00000 -0.03236 -0.03201 -0.86310 D31 -2.96280 0.00216 0.00000 -0.02565 -0.02565 -2.98845 D32 -2.95676 0.00442 0.00000 -0.01758 -0.01754 -2.97429 D33 1.16310 0.00287 0.00000 -0.02289 -0.02277 1.14033 D34 -0.96860 0.00373 0.00000 -0.01618 -0.01642 -0.98502 D35 -0.28319 0.00333 0.00000 0.03598 0.03622 -0.24698 D36 -2.36052 0.00388 0.00000 0.05782 0.05782 -2.30270 D37 1.69614 -0.00231 0.00000 0.03737 0.03731 1.73346 D38 1.70173 0.00127 0.00000 0.01177 0.01171 1.71343 D39 -0.37560 0.00182 0.00000 0.03360 0.03331 -0.34229 D40 -2.60212 -0.00437 0.00000 0.01316 0.01281 -2.58932 D41 -2.33215 0.00784 0.00000 0.07506 0.07552 -2.25663 D42 1.87371 0.00839 0.00000 0.09689 0.09712 1.97083 D43 -0.35282 0.00221 0.00000 0.07645 0.07661 -0.27620 Item Value Threshold Converged? Maximum Force 0.156856 0.000450 NO RMS Force 0.025387 0.000300 NO Maximum Displacement 0.163076 0.001800 NO RMS Displacement 0.032704 0.001200 NO Predicted change in Energy=-2.385905D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015138 0.011514 0.052986 2 6 0 0.096433 0.015344 1.553671 3 6 0 1.515533 0.001261 2.080410 4 6 0 2.434924 -0.024606 0.898887 5 6 0 2.297825 1.554728 -0.314022 6 6 0 0.729596 1.654779 -0.554014 7 1 0 0.467777 -0.885846 -0.307560 8 1 0 -1.030754 0.149594 -0.296266 9 1 0 1.821879 0.013012 3.116852 10 1 0 -0.831512 0.033214 2.107786 11 1 0 2.248792 -0.773028 0.139654 12 1 0 3.477293 0.050062 1.174830 13 1 0 0.585915 1.760676 -1.618567 14 1 0 0.196848 2.383684 0.037576 15 1 0 2.941190 1.282124 -1.133388 16 1 0 2.607192 2.441544 0.216797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504831 0.000000 3 C 2.540376 1.513770 0.000000 4 C 2.592230 2.428761 1.497312 0.000000 5 C 2.804640 3.271714 2.959484 1.996057 0.000000 6 C 1.903522 2.744263 3.208116 2.799893 1.589638 7 H 1.080951 2.101004 2.754478 2.463111 3.050495 8 H 1.082829 2.170447 3.486283 3.670104 3.613054 9 H 3.572381 2.328241 1.080832 2.301436 3.791347 10 H 2.211140 1.080946 2.347422 3.483444 4.239447 11 H 2.397582 2.693255 2.214436 1.082227 2.372062 12 H 3.668391 3.402196 2.161240 1.080857 2.423189 13 H 2.492975 3.653611 4.200257 3.597727 2.162148 14 H 2.381673 2.813834 3.404121 3.398632 2.285802 15 H 3.429549 4.113108 3.741871 2.468601 1.076843 16 H 3.578896 3.738662 3.258796 2.564531 1.078851 6 7 8 9 10 6 C 0.000000 7 H 2.565943 0.000000 8 H 2.330418 1.821499 0.000000 9 H 4.166982 3.790532 4.450342 0.000000 10 H 3.485930 2.892528 2.415100 2.838856 0.000000 11 H 2.946757 1.839767 3.434629 3.108669 3.743239 12 H 3.621305 3.482899 4.743049 2.552101 4.408683 13 H 1.079413 2.955804 2.637743 5.196742 4.344989 14 H 1.079399 3.298840 2.570917 4.212214 3.296665 15 H 2.316396 3.391144 4.214230 4.574718 5.128183 16 H 2.176813 3.990435 4.330233 3.863263 4.604408 11 12 13 14 15 11 H 0.000000 12 H 1.805071 0.000000 13 H 3.503735 4.369134 0.000000 14 H 3.766394 4.183354 1.811718 0.000000 15 H 2.514697 2.670815 2.451882 3.180566 0.000000 16 H 3.235409 2.719207 2.813841 2.417690 1.810748 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.234205 -1.283070 0.559821 2 6 0 -1.365088 -0.740011 -0.271268 3 6 0 -1.417505 0.770562 -0.354459 4 6 0 -0.282376 1.306848 0.461522 5 6 0 1.535751 0.769104 -0.162567 6 6 0 1.377770 -0.803583 -0.331822 7 1 0 -0.350928 -0.895604 1.562168 8 1 0 -0.144047 -2.360451 0.499492 9 1 0 -2.134543 1.364549 -0.903306 10 1 0 -2.021362 -1.466700 -0.729166 11 1 0 -0.175618 0.933556 1.471706 12 1 0 -0.185766 2.381231 0.393552 13 1 0 2.226345 -1.254225 0.160087 14 1 0 1.205354 -1.165748 -1.333925 15 1 0 2.176990 1.155222 0.611589 16 1 0 1.717494 1.189069 -1.139561 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5194180 3.5466328 2.3635841 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.5752228095 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.157316400499 A.U. after 12 cycles Convg = 0.6852D-08 -V/T = 1.0030 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.23D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.15D-02 Max=2.06D-01 LinEq1: Iter= 2 NonCon= 51 RMS=6.16D-03 Max=3.40D-02 LinEq1: Iter= 3 NonCon= 51 RMS=8.44D-04 Max=8.20D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.39D-04 Max=1.17D-03 LinEq1: Iter= 5 NonCon= 51 RMS=2.09D-05 Max=1.50D-04 LinEq1: Iter= 6 NonCon= 51 RMS=2.50D-06 Max=1.55D-05 LinEq1: Iter= 7 NonCon= 22 RMS=2.79D-07 Max=1.20D-06 LinEq1: Iter= 8 NonCon= 3 RMS=3.70D-08 Max=2.26D-07 LinEq1: Iter= 9 NonCon= 0 RMS=5.51D-09 Max=3.66D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 59.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.018216054 0.075884627 0.034103990 2 6 0.137843739 0.004128265 0.010734471 3 6 -0.131021600 0.003889433 -0.114137915 4 6 -0.007165088 0.066045889 0.010818619 5 6 -0.090960595 -0.048113260 0.051335101 6 6 0.065069241 -0.087400914 0.029815755 7 1 0.008683525 -0.005151677 -0.020832376 8 1 -0.015133838 -0.001149716 -0.006092174 9 1 -0.001720825 0.001241887 -0.001399061 10 1 0.003253857 0.001318925 0.010731297 11 1 -0.000716403 -0.011651216 -0.006632574 12 1 0.016509225 0.001139839 0.003493247 13 1 -0.012345015 -0.006148491 -0.014823485 14 1 -0.002344520 0.007645146 0.010387575 15 1 0.001172647 -0.007663656 -0.010948825 16 1 0.010659596 0.005984920 0.013446356 ------------------------------------------------------------------- Cartesian Forces: Max 0.137843739 RMS 0.043206827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.143217027 RMS 0.023402900 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.02933 -0.00812 0.00146 0.00815 0.01177 Eigenvalues --- 0.01567 0.01631 0.02304 0.03290 0.03546 Eigenvalues --- 0.03620 0.04040 0.04239 0.04616 0.05006 Eigenvalues --- 0.05130 0.05445 0.05779 0.06630 0.07217 Eigenvalues --- 0.07540 0.08473 0.08657 0.08819 0.09626 Eigenvalues --- 0.11406 0.16611 0.18685 0.22393 0.30462 Eigenvalues --- 0.32814 0.37199 0.37279 0.37563 0.37679 Eigenvalues --- 0.37819 0.38960 0.40150 0.40764 0.41462 Eigenvalues --- 0.41685 0.465711000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D24 D42 D40 1 0.65985 0.56774 0.14247 0.13767 -0.13692 R12 D21 A16 A5 D36 1 -0.12794 0.11581 -0.10746 -0.09468 0.08885 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05973 -0.07276 -0.08789 -0.02933 2 R2 -0.30802 0.65985 -0.00411 -0.00812 3 R3 -0.00395 -0.01062 0.00183 0.00146 4 R4 -0.00438 -0.01758 0.00371 0.00815 5 R5 -0.03101 0.05284 -0.00016 0.01177 6 R6 -0.01003 0.00245 -0.01158 0.01567 7 R7 0.06355 -0.07092 0.00718 0.01631 8 R8 -0.01004 0.00105 -0.00552 0.02304 9 R9 -0.24862 0.56774 -0.00060 0.03290 10 R10 -0.00440 -0.01499 -0.00149 0.03546 11 R11 -0.00398 -0.00960 -0.00024 0.03620 12 R12 0.08131 -0.12794 0.00457 0.04040 13 R13 0.00346 -0.00849 -0.00077 0.04239 14 R14 0.00331 -0.00480 0.00017 0.04616 15 R15 0.00335 -0.00863 -0.03834 0.05006 16 R16 0.00365 -0.01427 0.01860 0.05130 17 A1 -0.06613 -0.02688 -0.00300 0.05445 18 A2 -0.02729 0.05075 -0.01975 0.05779 19 A3 -0.03174 0.05209 0.03354 0.06630 20 A4 0.10657 -0.04724 0.01589 0.07217 21 A5 0.12229 -0.09468 0.00181 0.07540 22 A6 -0.09353 0.05211 0.03626 0.08473 23 A7 -0.01437 0.01308 -0.02837 0.08657 24 A8 -0.00953 0.01202 -0.02705 0.08819 25 A9 0.02385 -0.02511 -0.00561 0.09626 26 A10 -0.01442 0.00678 0.00439 0.11406 27 A11 0.02020 -0.02233 0.00438 0.16611 28 A12 -0.00579 0.01541 -0.12944 0.18685 29 A13 -0.01030 -0.00303 -0.00184 0.22393 30 A14 -0.04811 0.07093 0.02852 0.30462 31 A15 -0.04576 0.04062 0.00035 0.32814 32 A16 0.09374 -0.10746 -0.02127 0.37199 33 A17 0.11272 -0.07443 0.01934 0.37279 34 A18 -0.05380 0.02573 0.02022 0.37563 35 A19 -0.00069 -0.02355 0.00121 0.37679 36 A20 0.06407 -0.06859 0.03323 0.37819 37 A21 0.11802 -0.04903 0.00823 0.38960 38 A22 -0.03625 0.04748 0.06866 0.40150 39 A23 -0.04308 0.04332 -0.00104 0.40764 40 A24 -0.06510 0.02490 0.00731 0.41462 41 A25 -0.02446 -0.01302 0.00988 0.41685 42 A26 0.10987 -0.07130 -0.09687 0.46571 43 A27 0.09025 -0.08729 0.000001000.00000 44 A28 -0.04589 0.05062 0.000001000.00000 45 A29 -0.03424 0.06384 0.000001000.00000 46 A30 -0.07470 0.03800 0.000001000.00000 47 D1 -0.05577 -0.03717 0.000001000.00000 48 D2 -0.06427 -0.03817 0.000001000.00000 49 D3 0.01698 -0.08018 0.000001000.00000 50 D4 0.00848 -0.08118 0.000001000.00000 51 D5 -0.14954 0.06527 0.000001000.00000 52 D6 -0.15804 0.06427 0.000001000.00000 53 D7 0.15181 0.00815 0.000001000.00000 54 D8 0.13947 0.02485 0.000001000.00000 55 D9 0.15724 -0.01542 0.000001000.00000 56 D10 0.16855 -0.00758 0.000001000.00000 57 D11 0.15621 0.00912 0.000001000.00000 58 D12 0.17399 -0.03116 0.000001000.00000 59 D13 0.14629 0.01675 0.000001000.00000 60 D14 0.13395 0.03345 0.000001000.00000 61 D15 0.15172 -0.00682 0.000001000.00000 62 D16 -0.00890 0.04590 0.000001000.00000 63 D17 -0.01050 0.01899 0.000001000.00000 64 D18 0.00101 0.04687 0.000001000.00000 65 D19 -0.00059 0.01996 0.000001000.00000 66 D20 -0.01067 0.02092 0.000001000.00000 67 D21 -0.09359 0.11581 0.000001000.00000 68 D22 0.09597 -0.04882 0.000001000.00000 69 D23 -0.00919 0.04758 0.000001000.00000 70 D24 -0.09211 0.14247 0.000001000.00000 71 D25 0.09745 -0.02216 0.000001000.00000 72 D26 0.08549 -0.00770 0.000001000.00000 73 D27 0.09938 -0.02195 0.000001000.00000 74 D28 0.08260 0.01077 0.000001000.00000 75 D29 0.08348 0.00672 0.000001000.00000 76 D30 0.09737 -0.00753 0.000001000.00000 77 D31 0.08059 0.02520 0.000001000.00000 78 D32 0.07251 -0.00695 0.000001000.00000 79 D33 0.08640 -0.02120 0.000001000.00000 80 D34 0.06962 0.01153 0.000001000.00000 81 D35 -0.14096 0.02504 0.000001000.00000 82 D36 -0.23309 0.08885 0.000001000.00000 83 D37 -0.06388 -0.05762 0.000001000.00000 84 D38 -0.07894 -0.05426 0.000001000.00000 85 D39 -0.17106 0.00954 0.000001000.00000 86 D40 -0.00186 -0.13692 0.000001000.00000 87 D41 -0.25607 0.07387 0.000001000.00000 88 D42 -0.34819 0.13767 0.000001000.00000 89 D43 -0.17899 -0.00879 0.000001000.00000 RFO step: Lambda0=7.444043325D-02 Lambda=-1.22198860D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.230 Iteration 1 RMS(Cart)= 0.02790915 RMS(Int)= 0.00079985 Iteration 2 RMS(Cart)= 0.00067470 RMS(Int)= 0.00048145 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00048145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84372 -0.03327 0.00000 -0.03685 -0.03673 2.80699 R2 3.59714 -0.08215 0.00000 0.18965 0.18942 3.78656 R3 2.04270 0.01510 0.00000 0.00289 0.00289 2.04559 R4 2.04625 0.01601 0.00000 -0.00021 -0.00021 2.04604 R5 2.86061 -0.14322 0.00000 -0.06914 -0.06883 2.79178 R6 2.04269 0.00273 0.00000 0.00517 0.00517 2.04786 R7 2.82951 -0.04694 0.00000 -0.02561 -0.02551 2.80400 R8 2.04248 -0.00182 0.00000 0.00380 0.00380 2.04627 R9 3.77200 -0.07861 0.00000 -0.01994 -0.01988 3.75212 R10 2.04511 0.01283 0.00000 0.00603 0.00603 2.05114 R11 2.04252 0.01689 0.00000 0.00773 0.00773 2.05025 R12 3.00398 -0.07053 0.00000 -0.07893 -0.07921 2.92477 R13 2.03494 0.01097 0.00000 0.00715 0.00715 2.04208 R14 2.03873 0.01459 0.00000 0.00894 0.00894 2.04767 R15 2.03979 0.01566 0.00000 0.00379 0.00379 2.04358 R16 2.03977 0.01201 0.00000 0.00198 0.00198 2.04175 A1 1.86168 -0.02060 0.00000 -0.04242 -0.04255 1.81914 A2 1.87718 0.01465 0.00000 0.03484 0.03340 1.91058 A3 1.97237 0.00637 0.00000 0.03290 0.03157 2.00394 A4 2.02140 -0.00698 0.00000 -0.02996 -0.02952 1.99188 A5 1.72543 0.00866 0.00000 -0.02558 -0.02504 1.70039 A6 2.00127 -0.00451 0.00000 0.02143 0.01964 2.02091 A7 2.00037 0.00983 0.00000 0.00892 0.00935 2.00972 A8 2.03488 0.00618 0.00000 0.00974 0.00952 2.04440 A9 2.24791 -0.01602 0.00000 -0.01869 -0.01890 2.22901 A10 1.87676 0.02792 0.00000 0.02998 0.03041 1.90716 A11 2.21340 -0.01527 0.00000 -0.01574 -0.01597 2.19743 A12 2.19301 -0.01265 0.00000 -0.01430 -0.01454 2.17847 A13 2.00827 -0.02874 0.00000 -0.02031 -0.01985 1.98842 A14 2.04871 -0.00312 0.00000 0.00821 0.00789 2.05660 A15 1.97090 0.01278 0.00000 0.01272 0.01264 1.98354 A16 1.68008 0.01277 0.00000 -0.00284 -0.00284 1.67724 A17 1.73829 0.00867 0.00000 -0.00160 -0.00177 1.73652 A18 1.97441 -0.00337 0.00000 -0.00229 -0.00236 1.97205 A19 1.78165 0.00316 0.00000 0.01957 0.01931 1.80096 A20 1.79366 -0.00307 0.00000 -0.01710 -0.01725 1.77641 A21 1.90892 -0.00437 0.00000 -0.02205 -0.02203 1.88689 A22 2.08342 0.00113 0.00000 0.00284 0.00310 2.08652 A23 1.88120 -0.00012 0.00000 0.01233 0.01245 1.89365 A24 1.99451 0.00243 0.00000 0.00099 0.00054 1.99505 A25 1.85823 0.00912 0.00000 -0.00346 -0.00368 1.85455 A26 1.92528 -0.00855 0.00000 -0.03540 -0.03512 1.89016 A27 1.78758 -0.00299 0.00000 -0.04469 -0.04471 1.74286 A28 1.86125 0.01149 0.00000 0.03827 0.03792 1.89917 A29 2.03384 -0.01204 0.00000 0.01579 0.01507 2.04891 A30 1.99169 0.00226 0.00000 0.01975 0.01753 2.00923 D1 -1.13554 0.00444 0.00000 0.01285 0.01274 -1.12280 D2 2.00024 0.00291 0.00000 0.00818 0.00807 2.00831 D3 1.04361 -0.00762 0.00000 -0.02794 -0.02887 1.01474 D4 -2.10380 -0.00914 0.00000 -0.03262 -0.03354 -2.13733 D5 -3.01291 0.00253 0.00000 0.05108 0.05200 -2.96092 D6 0.12286 0.00100 0.00000 0.04641 0.04733 0.17019 D7 1.23256 -0.01346 0.00000 -0.02529 -0.02517 1.20739 D8 -3.03772 0.00081 0.00000 0.00013 -0.00022 -3.03794 D9 -0.91112 -0.00243 0.00000 -0.01960 -0.01933 -0.93044 D10 -0.85560 -0.01278 0.00000 -0.02020 -0.02025 -0.87585 D11 1.15731 0.00148 0.00000 0.00522 0.00470 1.16201 D12 -2.99928 -0.00175 0.00000 -0.01452 -0.01441 -3.01368 D13 -3.00229 -0.00967 0.00000 -0.01398 -0.01374 -3.01603 D14 -0.98938 0.00459 0.00000 0.01145 0.01121 -0.97817 D15 1.13722 0.00136 0.00000 -0.00829 -0.00790 1.12932 D16 -0.00812 -0.00322 0.00000 0.02243 0.02242 0.01430 D17 3.12811 -0.00259 0.00000 0.01150 0.01164 3.13974 D18 3.14015 -0.00157 0.00000 0.02767 0.02754 -3.11549 D19 -0.00681 -0.00095 0.00000 0.01673 0.01676 0.00995 D20 1.07515 -0.00251 0.00000 0.01553 0.01579 1.09094 D21 -0.88312 0.00426 0.00000 0.02869 0.02885 -0.85427 D22 3.05487 -0.00156 0.00000 0.00881 0.00893 3.06381 D23 -2.06115 -0.00311 0.00000 0.02631 0.02644 -2.03471 D24 2.26376 0.00366 0.00000 0.03946 0.03950 2.30326 D25 -0.08143 -0.00216 0.00000 0.01958 0.01958 -0.06185 D26 -0.86226 0.01122 0.00000 -0.00142 -0.00124 -0.86350 D27 -3.03083 0.00991 0.00000 -0.00571 -0.00547 -3.03630 D28 1.12700 0.01089 0.00000 0.01329 0.01316 1.14017 D29 1.30547 0.00272 0.00000 -0.00261 -0.00242 1.30305 D30 -0.86310 0.00141 0.00000 -0.00689 -0.00664 -0.86975 D31 -2.98845 0.00239 0.00000 0.01210 0.01199 -2.97646 D32 -2.97429 0.00398 0.00000 -0.00597 -0.00586 -2.98016 D33 1.14033 0.00268 0.00000 -0.01026 -0.01009 1.13023 D34 -0.98502 0.00366 0.00000 0.00874 0.00854 -0.97648 D35 -0.24698 0.00273 0.00000 0.01855 0.01892 -0.22806 D36 -2.30270 0.00244 0.00000 0.04229 0.04283 -2.25988 D37 1.73346 -0.00133 0.00000 -0.03072 -0.03100 1.70245 D38 1.71343 0.00165 0.00000 0.01233 0.01251 1.72594 D39 -0.34229 0.00136 0.00000 0.03607 0.03641 -0.30588 D40 -2.58932 -0.00241 0.00000 -0.03694 -0.03742 -2.62674 D41 -2.25663 0.00623 0.00000 0.02956 0.02977 -2.22686 D42 1.97083 0.00594 0.00000 0.05329 0.05368 2.02450 D43 -0.27620 0.00217 0.00000 -0.01971 -0.02015 -0.29635 Item Value Threshold Converged? Maximum Force 0.143217 0.000450 NO RMS Force 0.023403 0.000300 NO Maximum Displacement 0.098100 0.001800 NO RMS Displacement 0.028039 0.001200 NO Predicted change in Energy=-1.046600D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041230 -0.040399 0.073417 2 6 0 0.105624 0.010682 1.550654 3 6 0 1.498349 0.011486 2.043462 4 6 0 2.427164 -0.021075 0.886767 5 6 0 2.289653 1.563823 -0.301319 6 6 0 0.768352 1.678958 -0.561751 7 1 0 0.448664 -0.927396 -0.307378 8 1 0 -1.045954 0.135467 -0.289738 9 1 0 1.804604 0.046550 3.081501 10 1 0 -0.804943 0.052773 2.136710 11 1 0 2.247525 -0.761003 0.113226 12 1 0 3.472814 0.054755 1.166006 13 1 0 0.602029 1.759338 -1.627274 14 1 0 0.212052 2.380083 0.043489 15 1 0 2.949853 1.289950 -1.111801 16 1 0 2.609238 2.434062 0.259661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485397 0.000000 3 C 2.500815 1.477344 0.000000 4 C 2.599015 2.414809 1.483813 0.000000 5 C 2.854290 3.257612 2.921286 1.985538 0.000000 6 C 2.003759 2.772112 3.178127 2.782081 1.547720 7 H 1.082481 2.109490 2.740400 2.482310 3.097653 8 H 1.082720 2.174568 3.454371 3.670316 3.628583 9 H 3.530330 2.287207 1.082841 2.282326 3.739100 10 H 2.202071 1.083682 2.305549 3.466169 4.219454 11 H 2.399845 2.692478 2.209936 1.085416 2.361872 12 H 3.681211 3.389376 2.161091 1.084947 2.414581 13 H 2.558356 3.661071 4.163254 3.580697 2.155101 14 H 2.433882 2.810148 3.356293 3.373930 2.258673 15 H 3.481543 4.100589 3.700948 2.446684 1.080625 16 H 3.630788 3.715846 3.207007 2.540494 1.083581 6 7 8 9 10 6 C 0.000000 7 H 2.638180 0.000000 8 H 2.397512 1.834086 0.000000 9 H 4.124544 3.777783 4.415750 0.000000 10 H 3.521567 2.916476 2.439790 2.775321 0.000000 11 H 2.932057 1.854858 3.437011 3.107890 3.751571 12 H 3.596845 3.504421 4.748155 2.540101 4.386511 13 H 1.081418 2.997364 2.672417 5.152902 4.365721 14 H 1.080446 3.334444 2.594595 4.148628 3.291235 15 H 2.283161 3.437975 4.239704 4.521219 5.116828 16 H 2.152616 4.035965 4.352678 3.782913 4.566233 11 12 13 14 15 11 H 0.000000 12 H 1.809735 0.000000 13 H 3.476941 4.353094 0.000000 14 H 3.743586 4.159299 1.824516 0.000000 15 H 2.490053 2.643407 2.449146 3.165223 0.000000 16 H 3.218807 2.688555 2.836312 2.407518 1.818218 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384629 -1.280813 0.567450 2 6 0 -1.408353 -0.630794 -0.290378 3 6 0 -1.329321 0.843017 -0.355035 4 6 0 -0.189322 1.309114 0.472526 5 6 0 1.579357 0.660408 -0.154626 6 6 0 1.353892 -0.860065 -0.335637 7 1 0 -0.463215 -0.897199 1.576622 8 1 0 -0.332694 -2.358399 0.475836 9 1 0 -1.984179 1.489621 -0.925658 10 1 0 -2.111781 -1.279851 -0.798590 11 1 0 -0.103501 0.919991 1.482153 12 1 0 -0.018341 2.378945 0.414753 13 1 0 2.141569 -1.393142 0.179006 14 1 0 1.135226 -1.215002 -1.332416 15 1 0 2.234223 1.012416 0.629587 16 1 0 1.772953 1.097419 -1.127091 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5518546 3.5380068 2.3813786 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.7616285944 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.146947438726 A.U. after 13 cycles Convg = 0.2872D-08 -V/T = 1.0028 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.28D-01 Max=3.82D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.93D-02 Max=2.09D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.54D-03 Max=3.04D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.25D-04 Max=5.19D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.25D-04 Max=9.95D-04 LinEq1: Iter= 5 NonCon= 51 RMS=1.47D-05 Max=1.33D-04 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.70D-05 LinEq1: Iter= 7 NonCon= 20 RMS=2.67D-07 Max=1.57D-06 LinEq1: Iter= 8 NonCon= 3 RMS=3.37D-08 Max=1.96D-07 LinEq1: Iter= 9 NonCon= 0 RMS=5.09D-09 Max=4.07D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 59.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.016801306 0.068498535 0.027847535 2 6 0.114051374 0.002334825 0.007392061 3 6 -0.110782893 0.001337732 -0.093995292 4 6 -0.002166747 0.063159479 0.005296552 5 6 -0.077429533 -0.045128494 0.047578990 6 6 0.052919802 -0.078029574 0.025009773 7 1 0.007434233 -0.003212668 -0.019151897 8 1 -0.012872283 -0.000744093 -0.005365744 9 1 -0.000730358 0.001590359 -0.000718820 10 1 0.002730344 0.001926109 0.009179319 11 1 -0.000488999 -0.010141859 -0.005537961 12 1 0.013623179 0.000519263 0.003352293 13 1 -0.011861982 -0.006245335 -0.012130897 14 1 -0.002884402 0.006312060 0.008864794 15 1 0.001176000 -0.006011149 -0.009636587 16 1 0.010480958 0.003834808 0.012015881 ------------------------------------------------------------------- Cartesian Forces: Max 0.114051374 RMS 0.036988106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.116803654 RMS 0.019982877 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.03584 -0.00660 0.00146 0.00879 0.01202 Eigenvalues --- 0.01598 0.01685 0.02347 0.03272 0.03476 Eigenvalues --- 0.03665 0.03990 0.04274 0.04471 0.04924 Eigenvalues --- 0.05331 0.05468 0.05572 0.06359 0.07029 Eigenvalues --- 0.07642 0.08069 0.08627 0.09109 0.09980 Eigenvalues --- 0.11131 0.16890 0.19816 0.27619 0.33834 Eigenvalues --- 0.35006 0.36734 0.37111 0.37134 0.37328 Eigenvalues --- 0.37948 0.38925 0.40267 0.40395 0.41560 Eigenvalues --- 0.42321 0.515961000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D24 D42 D40 1 0.62192 0.60512 0.15024 0.14571 -0.13628 D21 R12 A16 D4 D3 1 0.12408 -0.12364 -0.11380 -0.09131 -0.08787 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06054 -0.07798 -0.08103 -0.03584 2 R2 -0.30115 0.62192 -0.00194 -0.00660 3 R3 -0.00397 -0.00741 0.00358 0.00146 4 R4 -0.00451 -0.01241 0.00361 0.00879 5 R5 -0.03296 0.05642 -0.00201 0.01202 6 R6 -0.00993 0.00263 -0.01341 0.01598 7 R7 0.06191 -0.08140 0.00330 0.01685 8 R8 -0.01000 0.00132 -0.00434 0.02347 9 R9 -0.24918 0.60512 -0.00137 0.03272 10 R10 -0.00426 -0.01585 0.00236 0.03476 11 R11 -0.00379 -0.01056 0.00337 0.03665 12 R12 0.08101 -0.12364 0.00365 0.03990 13 R13 0.00375 -0.01019 0.00279 0.04274 14 R14 0.00372 -0.00652 -0.00674 0.04471 15 R15 0.00353 -0.00562 -0.01332 0.04924 16 R16 0.00374 -0.01062 0.03103 0.05331 17 A1 -0.06861 -0.02379 0.01114 0.05468 18 A2 -0.02519 0.04662 -0.00984 0.05572 19 A3 -0.02907 0.04254 0.03461 0.06359 20 A4 0.10831 -0.04565 0.01195 0.07029 21 A5 0.12423 -0.08401 0.00781 0.07642 22 A6 -0.08551 0.03928 -0.02996 0.08069 23 A7 -0.01610 0.01583 -0.03463 0.08627 24 A8 -0.00882 0.01161 -0.00441 0.09109 25 A9 0.02483 -0.02747 -0.00904 0.09980 26 A10 -0.01951 0.00806 0.00060 0.11131 27 A11 0.02283 -0.02426 0.00294 0.16890 28 A12 -0.00336 0.01580 -0.09793 0.19816 29 A13 -0.01478 -0.01195 -0.01367 0.27619 30 A14 -0.04636 0.07414 0.01846 0.33834 31 A15 -0.04258 0.04490 0.00077 0.35006 32 A16 0.09541 -0.11380 -0.01002 0.36734 33 A17 0.11427 -0.07414 -0.00163 0.37111 34 A18 -0.05332 0.02549 0.00585 0.37134 35 A19 -0.00129 -0.02888 0.00868 0.37328 36 A20 0.06488 -0.07123 0.02248 0.37948 37 A21 0.12008 -0.05765 0.00443 0.38925 38 A22 -0.03550 0.05188 0.00488 0.40267 39 A23 -0.04535 0.04754 0.04877 0.40395 40 A24 -0.06180 0.02592 -0.00256 0.41560 41 A25 -0.02514 -0.00898 0.01640 0.42321 42 A26 0.11169 -0.06850 -0.10071 0.51596 43 A27 0.08997 -0.07909 0.000001000.00000 44 A28 -0.04506 0.04390 0.000001000.00000 45 A29 -0.03264 0.05561 0.000001000.00000 46 A30 -0.06486 0.02756 0.000001000.00000 47 D1 -0.06132 -0.04452 0.000001000.00000 48 D2 -0.06961 -0.04796 0.000001000.00000 49 D3 0.01383 -0.08787 0.000001000.00000 50 D4 0.00554 -0.09131 0.000001000.00000 51 D5 -0.15752 0.05013 0.000001000.00000 52 D6 -0.16581 0.04670 0.000001000.00000 53 D7 0.15615 0.00934 0.000001000.00000 54 D8 0.14584 0.02196 0.000001000.00000 55 D9 0.16127 -0.01294 0.000001000.00000 56 D10 0.17319 -0.00727 0.000001000.00000 57 D11 0.16288 0.00535 0.000001000.00000 58 D12 0.17831 -0.02954 0.000001000.00000 59 D13 0.14997 0.01817 0.000001000.00000 60 D14 0.13965 0.03079 0.000001000.00000 61 D15 0.15508 -0.00411 0.000001000.00000 62 D16 -0.00630 0.04024 0.000001000.00000 63 D17 -0.00887 0.01419 0.000001000.00000 64 D18 0.00331 0.04379 0.000001000.00000 65 D19 0.00073 0.01774 0.000001000.00000 66 D20 -0.00160 0.01554 0.000001000.00000 67 D21 -0.08503 0.12408 0.000001000.00000 68 D22 0.10639 -0.05729 0.000001000.00000 69 D23 0.00064 0.04170 0.000001000.00000 70 D24 -0.08279 0.15024 0.000001000.00000 71 D25 0.10863 -0.03113 0.000001000.00000 72 D26 0.07820 -0.00611 0.000001000.00000 73 D27 0.09031 -0.02115 0.000001000.00000 74 D28 0.07554 0.01043 0.000001000.00000 75 D29 0.07541 0.00666 0.000001000.00000 76 D30 0.08752 -0.00838 0.000001000.00000 77 D31 0.07275 0.02320 0.000001000.00000 78 D32 0.06476 -0.00791 0.000001000.00000 79 D33 0.07687 -0.02295 0.000001000.00000 80 D34 0.06210 0.00863 0.000001000.00000 81 D35 -0.13770 0.02337 0.000001000.00000 82 D36 -0.23249 0.08626 0.000001000.00000 83 D37 -0.05981 -0.05209 0.000001000.00000 84 D38 -0.07484 -0.06082 0.000001000.00000 85 D39 -0.16963 0.00208 0.000001000.00000 86 D40 0.00306 -0.13628 0.000001000.00000 87 D41 -0.25435 0.08281 0.000001000.00000 88 D42 -0.34914 0.14571 0.000001000.00000 89 D43 -0.17645 0.00735 0.000001000.00000 RFO step: Lambda0=6.506576968D-02 Lambda=-9.17930191D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.238 Iteration 1 RMS(Cart)= 0.02450831 RMS(Int)= 0.00085960 Iteration 2 RMS(Cart)= 0.00076080 RMS(Int)= 0.00059336 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00059336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80699 -0.02637 0.00000 -0.02525 -0.02531 2.78169 R2 3.78656 -0.07483 0.00000 -0.00735 -0.00749 3.77906 R3 2.04559 0.01273 0.00000 0.00586 0.00586 2.05145 R4 2.04604 0.01362 0.00000 0.00695 0.00695 2.05299 R5 2.79178 -0.11680 0.00000 -0.04694 -0.04654 2.74524 R6 2.04786 0.00274 0.00000 0.00485 0.00485 2.05272 R7 2.80400 -0.03740 0.00000 -0.04059 -0.04020 2.76380 R8 2.04627 -0.00084 0.00000 0.00458 0.00458 2.05085 R9 3.75212 -0.07287 0.00000 0.17926 0.17920 3.93133 R10 2.05114 0.01094 0.00000 0.00068 0.00068 2.05182 R11 2.05025 0.01403 0.00000 0.00087 0.00087 2.05112 R12 2.92477 -0.05729 0.00000 -0.06769 -0.06814 2.85663 R13 2.04208 0.00947 0.00000 0.00156 0.00156 2.04365 R14 2.04767 0.01239 0.00000 0.00398 0.00398 2.05166 R15 2.04358 0.01331 0.00000 0.00830 0.00830 2.05189 R16 2.04175 0.01055 0.00000 0.00750 0.00750 2.04924 A1 1.81914 -0.01876 0.00000 -0.00810 -0.00751 1.81163 A2 1.91058 0.01247 0.00000 0.02693 0.02630 1.93688 A3 2.00394 0.00546 0.00000 0.00801 0.00809 2.01203 A4 1.99188 -0.00650 0.00000 -0.02933 -0.02922 1.96266 A5 1.70039 0.00857 0.00000 -0.00201 -0.00234 1.69805 A6 2.02091 -0.00457 0.00000 -0.00259 -0.00299 2.01792 A7 2.00972 0.00885 0.00000 0.01533 0.01545 2.02517 A8 2.04440 0.00500 0.00000 0.00583 0.00575 2.05015 A9 2.22901 -0.01387 0.00000 -0.02127 -0.02136 2.20765 A10 1.90716 0.02489 0.00000 0.02580 0.02639 1.93356 A11 2.19743 -0.01300 0.00000 -0.01775 -0.01807 2.17936 A12 2.17847 -0.01189 0.00000 -0.00824 -0.00859 2.16989 A13 1.98842 -0.02528 0.00000 -0.04603 -0.04585 1.94257 A14 2.05660 -0.00347 0.00000 0.02490 0.02222 2.07882 A15 1.98354 0.01125 0.00000 0.03796 0.03662 2.02015 A16 1.67724 0.01150 0.00000 -0.04188 -0.04145 1.63580 A17 1.73652 0.00821 0.00000 -0.01591 -0.01536 1.72116 A18 1.97205 -0.00294 0.00000 0.01454 0.01271 1.98477 A19 1.80096 0.00429 0.00000 -0.00602 -0.00621 1.79475 A20 1.77641 -0.00317 0.00000 -0.04010 -0.03952 1.73689 A21 1.88689 -0.00477 0.00000 -0.03836 -0.03838 1.84851 A22 2.08652 0.00075 0.00000 0.02308 0.02235 2.10887 A23 1.89365 0.00023 0.00000 0.02624 0.02556 1.91921 A24 1.99505 0.00185 0.00000 0.01752 0.01529 2.01034 A25 1.85455 0.00839 0.00000 0.02285 0.02247 1.87702 A26 1.89016 -0.00819 0.00000 -0.03571 -0.03612 1.85404 A27 1.74286 -0.00332 0.00000 -0.01550 -0.01523 1.72764 A28 1.89917 0.01104 0.00000 0.02274 0.02337 1.92254 A29 2.04891 -0.01054 0.00000 -0.00119 -0.00129 2.04762 A30 2.00923 0.00151 0.00000 0.00054 -0.00020 2.00902 D1 -1.12280 0.00476 0.00000 -0.01379 -0.01407 -1.13687 D2 2.00831 0.00298 0.00000 -0.02410 -0.02415 1.98416 D3 1.01474 -0.00726 0.00000 -0.03906 -0.03944 0.97531 D4 -2.13733 -0.00905 0.00000 -0.04936 -0.04952 -2.18685 D5 -2.96092 0.00292 0.00000 -0.01011 -0.01030 -2.97122 D6 0.17019 0.00114 0.00000 -0.02042 -0.02038 0.14981 D7 1.20739 -0.01249 0.00000 -0.00245 -0.00277 1.20462 D8 -3.03794 0.00065 0.00000 0.01820 0.01762 -3.02032 D9 -0.93044 -0.00253 0.00000 -0.00300 -0.00301 -0.93345 D10 -0.87585 -0.01190 0.00000 -0.01413 -0.01429 -0.89014 D11 1.16201 0.00124 0.00000 0.00652 0.00610 1.16810 D12 -3.01368 -0.00194 0.00000 -0.01469 -0.01453 -3.02821 D13 -3.01603 -0.00890 0.00000 0.00311 0.00294 -3.01309 D14 -0.97817 0.00424 0.00000 0.02377 0.02333 -0.95484 D15 1.12932 0.00106 0.00000 0.00256 0.00270 1.13203 D16 0.01430 -0.00293 0.00000 -0.00865 -0.00837 0.00594 D17 3.13974 -0.00260 0.00000 -0.02141 -0.02092 3.11883 D18 -3.11549 -0.00108 0.00000 0.00271 0.00253 -3.11296 D19 0.00995 -0.00076 0.00000 -0.01004 -0.01002 -0.00007 D20 1.09094 -0.00238 0.00000 -0.02680 -0.02629 1.06466 D21 -0.85427 0.00354 0.00000 0.04567 0.04671 -0.80757 D22 3.06381 -0.00115 0.00000 -0.05238 -0.05307 3.01074 D23 -2.03471 -0.00268 0.00000 -0.01410 -0.01371 -2.04842 D24 2.30326 0.00324 0.00000 0.05836 0.05928 2.36254 D25 -0.06185 -0.00145 0.00000 -0.03969 -0.04049 -0.10234 D26 -0.86350 0.01030 0.00000 0.02404 0.02381 -0.83969 D27 -3.03630 0.00905 0.00000 0.01813 0.01793 -3.01837 D28 1.14017 0.01062 0.00000 0.03515 0.03436 1.17453 D29 1.30305 0.00236 0.00000 0.00803 0.00874 1.31180 D30 -0.86975 0.00110 0.00000 0.00212 0.00287 -0.86688 D31 -2.97646 0.00268 0.00000 0.01914 0.01929 -2.95717 D32 -2.98016 0.00360 0.00000 0.01020 0.01032 -2.96984 D33 1.13023 0.00234 0.00000 0.00429 0.00444 1.13468 D34 -0.97648 0.00392 0.00000 0.02131 0.02087 -0.95561 D35 -0.22806 0.00261 0.00000 -0.00025 -0.00064 -0.22869 D36 -2.25988 0.00229 0.00000 0.01815 0.01781 -2.24206 D37 1.70245 -0.00126 0.00000 -0.00484 -0.00521 1.69724 D38 1.72594 0.00205 0.00000 -0.04337 -0.04392 1.68202 D39 -0.30588 0.00173 0.00000 -0.02497 -0.02547 -0.33135 D40 -2.62674 -0.00182 0.00000 -0.04796 -0.04849 -2.67523 D41 -2.22686 0.00587 0.00000 0.03524 0.03553 -2.19133 D42 2.02450 0.00555 0.00000 0.05364 0.05399 2.07849 D43 -0.29635 0.00200 0.00000 0.03065 0.03096 -0.26539 Item Value Threshold Converged? Maximum Force 0.116804 0.000450 NO RMS Force 0.019983 0.000300 NO Maximum Displacement 0.085994 0.001800 NO RMS Displacement 0.024676 0.001200 NO Predicted change in Energy=-5.836779D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036103 -0.036431 0.074683 2 6 0 0.124128 0.018414 1.536914 3 6 0 1.490530 -0.001620 2.029802 4 6 0 2.441492 -0.066582 0.920535 5 6 0 2.265712 1.591428 -0.323668 6 6 0 0.774955 1.678277 -0.558670 7 1 0 0.461941 -0.908102 -0.338389 8 1 0 -1.043676 0.145113 -0.288764 9 1 0 1.773538 0.052978 3.076091 10 1 0 -0.778236 0.089204 2.137470 11 1 0 2.268302 -0.776249 0.117235 12 1 0 3.487489 0.041961 1.189259 13 1 0 0.566797 1.737634 -1.622688 14 1 0 0.213130 2.369862 0.059403 15 1 0 2.935387 1.290811 -1.117836 16 1 0 2.598406 2.441359 0.264254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472006 0.000000 3 C 2.480787 1.452719 0.000000 4 C 2.618177 2.399442 1.462539 0.000000 5 C 2.847273 3.243843 2.945765 2.080369 0.000000 6 C 1.999794 2.751398 3.167694 2.830181 1.511664 7 H 1.085581 2.118799 2.736426 2.492322 3.082443 8 H 1.086396 2.170926 3.437946 3.695080 3.611800 9 H 3.505887 2.256283 1.085263 2.259839 3.763963 10 H 2.195822 1.086251 2.273134 3.445555 4.192791 11 H 2.420625 2.691554 2.205197 1.085779 2.408380 12 H 3.696502 3.381363 2.167085 1.085405 2.486470 13 H 2.528215 3.624191 4.149575 3.638360 2.143629 14 H 2.419214 2.778537 3.337386 3.412243 2.228406 15 H 3.466039 4.070610 3.696703 2.498280 1.081452 16 H 3.621605 3.689495 3.211339 2.597132 1.085689 6 7 8 9 10 6 C 0.000000 7 H 2.614547 0.000000 8 H 2.393921 1.838099 0.000000 9 H 4.104906 3.781882 4.389468 0.000000 10 H 3.493813 2.943219 2.441351 2.719168 0.000000 11 H 2.951547 1.867597 3.461638 3.112433 3.756562 12 H 3.618097 3.519981 4.767248 2.549094 4.370097 13 H 1.085812 2.942845 2.628517 5.135447 4.320328 14 H 1.084412 3.311372 2.578816 4.111354 3.240767 15 H 2.265009 3.400101 4.222905 4.524504 5.082507 16 H 2.141138 4.018277 4.340891 3.780370 4.521425 11 12 13 14 15 11 H 0.000000 12 H 1.817999 0.000000 13 H 3.498866 4.394633 0.000000 14 H 3.758336 4.173383 1.831454 0.000000 15 H 2.498627 2.680882 2.462671 3.156093 0.000000 16 H 3.237837 2.720885 2.860632 2.395124 1.829615 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.317395 -1.290284 0.570879 2 6 0 -1.350781 -0.695298 -0.292200 3 6 0 -1.369200 0.755848 -0.357214 4 6 0 -0.310822 1.326151 0.475619 5 6 0 1.569977 0.710290 -0.165665 6 6 0 1.399045 -0.783577 -0.321455 7 1 0 -0.387749 -0.905123 1.583394 8 1 0 -0.204801 -2.367396 0.484806 9 1 0 -2.054260 1.341156 -0.962112 10 1 0 -2.006807 -1.374351 -0.829284 11 1 0 -0.169461 0.946963 1.483165 12 1 0 -0.169015 2.398753 0.388894 13 1 0 2.185331 -1.307862 0.213211 14 1 0 1.189853 -1.159461 -1.316895 15 1 0 2.173844 1.118717 0.633128 16 1 0 1.718122 1.169825 -1.138085 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5625382 3.5262393 2.3828796 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.8467146107 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.141144650261 A.U. after 13 cycles Convg = 0.2709D-08 -V/T = 1.0027 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.54D-01 Max=3.26D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.90D-02 Max=1.91D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.13D-03 Max=2.88D-02 LinEq1: Iter= 3 NonCon= 51 RMS=6.50D-04 Max=6.56D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.16D-04 Max=8.57D-04 LinEq1: Iter= 5 NonCon= 51 RMS=1.81D-05 Max=1.35D-04 LinEq1: Iter= 6 NonCon= 51 RMS=3.01D-06 Max=1.87D-05 LinEq1: Iter= 7 NonCon= 23 RMS=3.70D-07 Max=2.84D-06 LinEq1: Iter= 8 NonCon= 3 RMS=7.21D-08 Max=5.59D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.00D-08 Max=5.57D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.19D-09 Max=5.19D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 61.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.014434920 0.061895134 0.021880105 2 6 0.090845943 -0.000568696 0.006103758 3 6 -0.089569299 0.000647371 -0.077782973 4 6 -0.000830215 0.056638631 0.002388573 5 6 -0.062820154 -0.040255245 0.043782980 6 6 0.041813027 -0.068764947 0.019582592 7 1 0.006461430 -0.001178856 -0.017015832 8 1 -0.010720949 -0.001369792 -0.004324055 9 1 -0.000068739 0.001940109 -0.000278852 10 1 0.002274784 0.002467276 0.007711080 11 1 -0.000359718 -0.008048051 -0.005339349 12 1 0.011156360 0.000796448 0.003107301 13 1 -0.011016740 -0.006106341 -0.009339652 14 1 -0.002711173 0.005621287 0.006918018 15 1 0.000878390 -0.005469015 -0.008152583 16 1 0.010232135 0.001754686 0.010758889 ------------------------------------------------------------------- Cartesian Forces: Max 0.090845943 RMS 0.030911433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.092507583 RMS 0.016745399 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04693 -0.00279 0.00169 0.00932 0.01226 Eigenvalues --- 0.01621 0.01678 0.02352 0.03173 0.03396 Eigenvalues --- 0.03544 0.03957 0.04244 0.04452 0.04805 Eigenvalues --- 0.05209 0.05333 0.05667 0.06441 0.06825 Eigenvalues --- 0.07266 0.07769 0.08083 0.09491 0.10278 Eigenvalues --- 0.10582 0.17040 0.19840 0.31574 0.36017 Eigenvalues --- 0.36193 0.36607 0.36727 0.36800 0.36928 Eigenvalues --- 0.37922 0.38802 0.39804 0.40623 0.42707 Eigenvalues --- 0.43765 0.565881000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D42 D24 R12 1 0.65614 0.55401 0.15695 0.15405 -0.13191 D40 D21 A16 D4 D3 1 -0.13158 0.13040 -0.10710 -0.10186 -0.09797 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05922 -0.09674 -0.07141 -0.04693 2 R2 -0.30165 0.65614 -0.00251 -0.00279 3 R3 -0.00377 -0.00790 0.00317 0.00169 4 R4 -0.00425 -0.01279 0.00405 0.00932 5 R5 -0.03583 0.07012 -0.00238 0.01226 6 R6 -0.00975 0.00277 -0.01278 0.01621 7 R7 0.05995 -0.09299 0.00668 0.01678 8 R8 -0.00984 0.00132 -0.00407 0.02352 9 R9 -0.23985 0.55401 0.00194 0.03173 10 R10 -0.00428 -0.01169 -0.00038 0.03396 11 R11 -0.00382 -0.00546 -0.00709 0.03544 12 R12 0.07950 -0.13191 -0.00511 0.03957 13 R13 0.00384 -0.00665 0.00027 0.04244 14 R14 0.00396 -0.00362 -0.00681 0.04452 15 R15 0.00397 -0.00736 0.01657 0.04805 16 R16 0.00413 -0.01153 -0.02114 0.05209 17 A1 -0.07131 -0.03368 0.00610 0.05333 18 A2 -0.02407 0.05329 -0.01077 0.05667 19 A3 -0.02863 0.04683 0.02523 0.06441 20 A4 0.10940 -0.05755 0.01324 0.06825 21 A5 0.12715 -0.07920 0.00751 0.07266 22 A6 -0.08139 0.03622 -0.03938 0.07769 23 A7 -0.01661 0.01619 -0.02277 0.08083 24 A8 -0.00834 0.01486 0.00180 0.09491 25 A9 0.02476 -0.03112 -0.00993 0.10278 26 A10 -0.01978 0.01028 -0.00285 0.10582 27 A11 0.02276 -0.02763 0.00242 0.17040 28 A12 -0.00308 0.01673 -0.07597 0.19840 29 A13 -0.02007 -0.00927 -0.01857 0.31574 30 A14 -0.03896 0.06457 -0.00454 0.36017 31 A15 -0.03584 0.03439 0.00904 0.36193 32 A16 0.09313 -0.10710 -0.00645 0.36607 33 A17 0.11512 -0.06198 0.00467 0.36727 34 A18 -0.04459 0.01322 0.00394 0.36800 35 A19 -0.00270 -0.02051 -0.00343 0.36928 36 A20 0.06382 -0.06424 0.01310 0.37922 37 A21 0.11961 -0.05979 0.00030 0.38802 38 A22 -0.03247 0.04434 -0.00090 0.39804 39 A23 -0.04193 0.04284 0.03370 0.40623 40 A24 -0.05204 0.01582 -0.01534 0.42707 41 A25 -0.02415 -0.01455 0.00669 0.43765 42 A26 0.11152 -0.07747 -0.08742 0.56588 43 A27 0.09112 -0.08108 0.000001000.00000 44 A28 -0.04600 0.05113 0.000001000.00000 45 A29 -0.03347 0.05862 0.000001000.00000 46 A30 -0.05975 0.02506 0.000001000.00000 47 D1 -0.06514 -0.03705 0.000001000.00000 48 D2 -0.07433 -0.04094 0.000001000.00000 49 D3 0.01010 -0.09797 0.000001000.00000 50 D4 0.00091 -0.10186 0.000001000.00000 51 D5 -0.16336 0.05645 0.000001000.00000 52 D6 -0.17255 0.05256 0.000001000.00000 53 D7 0.16005 0.00555 0.000001000.00000 54 D8 0.15177 0.01798 0.000001000.00000 55 D9 0.16354 -0.01580 0.000001000.00000 56 D10 0.17597 -0.00757 0.000001000.00000 57 D11 0.16769 0.00486 0.000001000.00000 58 D12 0.17946 -0.02892 0.000001000.00000 59 D13 0.15397 0.01857 0.000001000.00000 60 D14 0.14569 0.03100 0.000001000.00000 61 D15 0.15746 -0.00278 0.000001000.00000 62 D16 -0.00616 0.04336 0.000001000.00000 63 D17 -0.01032 0.02043 0.000001000.00000 64 D18 0.00450 0.04696 0.000001000.00000 65 D19 0.00034 0.02403 0.000001000.00000 66 D20 0.00151 0.02391 0.000001000.00000 67 D21 -0.08126 0.13040 0.000001000.00000 68 D22 0.11197 -0.03986 0.000001000.00000 69 D23 0.00513 0.04756 0.000001000.00000 70 D24 -0.07764 0.15405 0.000001000.00000 71 D25 0.11559 -0.01621 0.000001000.00000 72 D26 0.07299 -0.00579 0.000001000.00000 73 D27 0.08414 -0.02128 0.000001000.00000 74 D28 0.07167 0.00988 0.000001000.00000 75 D29 0.06991 0.00916 0.000001000.00000 76 D30 0.08106 -0.00632 0.000001000.00000 77 D31 0.06859 0.02484 0.000001000.00000 78 D32 0.05895 -0.00716 0.000001000.00000 79 D33 0.07010 -0.02264 0.000001000.00000 80 D34 0.05762 0.00852 0.000001000.00000 81 D35 -0.13682 0.02279 0.000001000.00000 82 D36 -0.23168 0.09606 0.000001000.00000 83 D37 -0.05734 -0.05676 0.000001000.00000 84 D38 -0.07371 -0.05203 0.000001000.00000 85 D39 -0.16856 0.02123 0.000001000.00000 86 D40 0.00577 -0.13158 0.000001000.00000 87 D41 -0.25469 0.08368 0.000001000.00000 88 D42 -0.34954 0.15695 0.000001000.00000 89 D43 -0.17520 0.00413 0.000001000.00000 RFO step: Lambda0=5.170035300D-02 Lambda=-7.04750361D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.250 Iteration 1 RMS(Cart)= 0.02846573 RMS(Int)= 0.00086903 Iteration 2 RMS(Cart)= 0.00078163 RMS(Int)= 0.00055406 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00055406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78169 -0.02109 0.00000 -0.03697 -0.03679 2.74489 R2 3.77906 -0.06735 0.00000 0.17430 0.17414 3.95321 R3 2.05145 0.01039 0.00000 0.00267 0.00267 2.05412 R4 2.05299 0.01116 0.00000 0.00042 0.00042 2.05341 R5 2.74524 -0.09251 0.00000 -0.03405 -0.03374 2.71150 R6 2.05272 0.00253 0.00000 0.00516 0.00516 2.05788 R7 2.76380 -0.02903 0.00000 -0.02429 -0.02421 2.73959 R8 2.05085 -0.00019 0.00000 0.00416 0.00416 2.05501 R9 3.93133 -0.06535 0.00000 -0.04199 -0.04202 3.88931 R10 2.05182 0.00927 0.00000 0.00634 0.00634 2.05816 R11 2.05112 0.01160 0.00000 0.00692 0.00692 2.05804 R12 2.85663 -0.04511 0.00000 -0.05726 -0.05756 2.79907 R13 2.04365 0.00805 0.00000 0.00717 0.00717 2.05081 R14 2.05166 0.01034 0.00000 0.00771 0.00771 2.05937 R15 2.05189 0.01093 0.00000 0.00250 0.00250 2.05439 R16 2.04924 0.00893 0.00000 0.00238 0.00238 2.05162 A1 1.81163 -0.01560 0.00000 -0.04210 -0.04216 1.76947 A2 1.93688 0.01034 0.00000 0.03549 0.03355 1.97042 A3 2.01203 0.00466 0.00000 0.02945 0.02801 2.04003 A4 1.96266 -0.00620 0.00000 -0.04011 -0.03951 1.92314 A5 1.69805 0.00779 0.00000 -0.02013 -0.01959 1.67846 A6 2.01792 -0.00412 0.00000 0.01669 0.01466 2.03258 A7 2.02517 0.00748 0.00000 0.00995 0.01041 2.03559 A8 2.05015 0.00412 0.00000 0.01082 0.01057 2.06072 A9 2.20765 -0.01163 0.00000 -0.02094 -0.02118 2.18648 A10 1.93356 0.02174 0.00000 0.02798 0.02836 1.96192 A11 2.17936 -0.01098 0.00000 -0.01600 -0.01622 2.16313 A12 2.16989 -0.01076 0.00000 -0.01229 -0.01251 2.15737 A13 1.94257 -0.02225 0.00000 -0.02034 -0.01986 1.92271 A14 2.07882 -0.00377 0.00000 0.00426 0.00399 2.08280 A15 2.02015 0.00948 0.00000 0.01059 0.01058 2.03073 A16 1.63580 0.00960 0.00000 -0.00082 -0.00091 1.63488 A17 1.72116 0.00799 0.00000 0.00302 0.00287 1.72403 A18 1.98477 -0.00215 0.00000 -0.00308 -0.00310 1.98167 A19 1.79475 0.00465 0.00000 0.02406 0.02364 1.81840 A20 1.73689 -0.00296 0.00000 -0.01404 -0.01414 1.72275 A21 1.84851 -0.00534 0.00000 -0.03047 -0.03040 1.81811 A22 2.10887 0.00039 0.00000 -0.00083 -0.00057 2.10830 A23 1.91921 0.00083 0.00000 0.01691 0.01714 1.93634 A24 2.01034 0.00127 0.00000 -0.00240 -0.00294 2.00739 A25 1.87702 0.00767 0.00000 -0.00431 -0.00444 1.87258 A26 1.85404 -0.00807 0.00000 -0.04195 -0.04146 1.81259 A27 1.72764 -0.00268 0.00000 -0.04509 -0.04509 1.68255 A28 1.92254 0.01026 0.00000 0.04078 0.04013 1.96267 A29 2.04762 -0.00921 0.00000 0.01477 0.01382 2.06144 A30 2.00902 0.00086 0.00000 0.01512 0.01253 2.02155 D1 -1.13687 0.00445 0.00000 0.01548 0.01542 -1.12145 D2 1.98416 0.00252 0.00000 0.00704 0.00691 1.99107 D3 0.97531 -0.00686 0.00000 -0.03892 -0.03987 0.93543 D4 -2.18685 -0.00879 0.00000 -0.04737 -0.04838 -2.23523 D5 -2.97122 0.00222 0.00000 0.05117 0.05206 -2.91916 D6 0.14981 0.00029 0.00000 0.04273 0.04355 0.19336 D7 1.20462 -0.01118 0.00000 -0.03168 -0.03139 1.17323 D8 -3.02032 0.00041 0.00000 -0.00798 -0.00818 -3.02850 D9 -0.93345 -0.00259 0.00000 -0.02508 -0.02452 -0.95797 D10 -0.89014 -0.01071 0.00000 -0.02730 -0.02743 -0.91757 D11 1.16810 0.00088 0.00000 -0.00360 -0.00422 1.16388 D12 -3.02821 -0.00212 0.00000 -0.02069 -0.02057 -3.04878 D13 -3.01309 -0.00783 0.00000 -0.01898 -0.01888 -3.03196 D14 -0.95484 0.00375 0.00000 0.00472 0.00434 -0.95051 D15 1.13203 0.00076 0.00000 -0.01238 -0.01201 1.12002 D16 0.00594 -0.00287 0.00000 0.02006 0.01994 0.02587 D17 3.11883 -0.00282 0.00000 0.00803 0.00808 3.12691 D18 -3.11296 -0.00098 0.00000 0.02890 0.02866 -3.08430 D19 -0.00007 -0.00094 0.00000 0.01687 0.01681 0.01674 D20 1.06466 -0.00238 0.00000 0.01844 0.01861 1.08326 D21 -0.80757 0.00315 0.00000 0.03133 0.03142 -0.77615 D22 3.01074 -0.00144 0.00000 0.01505 0.01519 3.02593 D23 -2.04842 -0.00242 0.00000 0.03046 0.03049 -2.01793 D24 2.36254 0.00312 0.00000 0.04336 0.04330 2.40584 D25 -0.10234 -0.00148 0.00000 0.02707 0.02707 -0.07527 D26 -0.83969 0.00892 0.00000 -0.00805 -0.00781 -0.84750 D27 -3.01837 0.00797 0.00000 -0.01034 -0.01005 -3.02842 D28 1.17453 0.00973 0.00000 0.00911 0.00893 1.18346 D29 1.31180 0.00214 0.00000 -0.01046 -0.01026 1.30154 D30 -0.86688 0.00120 0.00000 -0.01275 -0.01250 -0.87938 D31 -2.95717 0.00296 0.00000 0.00669 0.00648 -2.95068 D32 -2.96984 0.00296 0.00000 -0.01334 -0.01320 -2.98303 D33 1.13468 0.00202 0.00000 -0.01564 -0.01544 1.11924 D34 -0.95561 0.00378 0.00000 0.00381 0.00355 -0.95207 D35 -0.22869 0.00178 0.00000 0.02336 0.02379 -0.20490 D36 -2.24206 0.00173 0.00000 0.05420 0.05486 -2.18720 D37 1.69724 -0.00129 0.00000 -0.02778 -0.02800 1.66924 D38 1.68202 0.00158 0.00000 0.02261 0.02275 1.70477 D39 -0.33135 0.00152 0.00000 0.05345 0.05382 -0.27753 D40 -2.67523 -0.00150 0.00000 -0.02853 -0.02904 -2.70427 D41 -2.19133 0.00526 0.00000 0.03954 0.03972 -2.15161 D42 2.07849 0.00520 0.00000 0.07037 0.07079 2.14928 D43 -0.26539 0.00218 0.00000 -0.01161 -0.01207 -0.27746 Item Value Threshold Converged? Maximum Force 0.092508 0.000450 NO RMS Force 0.016745 0.000300 NO Maximum Displacement 0.106669 0.001800 NO RMS Displacement 0.028598 0.001200 NO Predicted change in Energy=-4.533948D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070091 -0.083143 0.092879 2 6 0 0.126497 0.014984 1.528700 3 6 0 1.483899 0.010981 1.993766 4 6 0 2.440386 -0.059121 0.906601 5 6 0 2.261366 1.595920 -0.303647 6 6 0 0.807257 1.697733 -0.566652 7 1 0 0.439015 -0.937244 -0.346300 8 1 0 -1.066930 0.131801 -0.282421 9 1 0 1.767282 0.091930 3.040531 10 1 0 -0.754654 0.112985 2.161037 11 1 0 2.270663 -0.760652 0.090967 12 1 0 3.489713 0.046384 1.178347 13 1 0 0.578245 1.722865 -1.629094 14 1 0 0.219343 2.361568 0.059736 15 1 0 2.948769 1.299886 -1.089519 16 1 0 2.603032 2.421178 0.320701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452535 0.000000 3 C 2.457054 1.434866 0.000000 4 C 2.639169 2.397203 1.449727 0.000000 5 C 2.900375 3.227153 2.897342 2.058133 0.000000 6 C 2.091946 2.772287 3.139859 2.814982 1.481206 7 H 1.086993 2.126037 2.732548 2.519196 3.120849 8 H 1.086619 2.172113 3.420870 3.708300 3.636158 9 H 3.477822 2.232427 1.087464 2.242664 3.699950 10 H 2.187320 1.088981 2.247110 3.436788 4.167749 11 H 2.436832 2.695577 2.198877 1.089133 2.389401 12 H 3.723872 3.381561 2.165514 1.089066 2.471073 13 H 2.578216 3.618369 4.108025 3.615632 2.146117 14 H 2.462008 2.770005 3.296185 3.392632 2.210910 15 H 3.524819 4.058480 3.648803 2.467762 1.085244 16 H 3.670029 3.658176 3.140168 2.553746 1.089769 6 7 8 9 10 6 C 0.000000 7 H 2.669693 0.000000 8 H 2.458761 1.847920 0.000000 9 H 4.063499 3.780757 4.367650 0.000000 10 H 3.520125 2.968933 2.463404 2.670977 0.000000 11 H 2.935588 1.891381 3.474970 3.111305 3.768418 12 H 3.601048 3.549483 4.785826 2.537040 4.357151 13 H 1.087134 2.956539 2.655487 5.087156 4.328213 14 H 1.085672 3.330958 2.596812 4.053703 3.228043 15 H 2.240033 3.443253 4.259304 4.462329 5.068549 16 H 2.129690 4.050538 4.367336 3.677139 4.470866 11 12 13 14 15 11 H 0.000000 12 H 1.822028 0.000000 13 H 3.462765 4.378237 0.000000 14 H 3.735927 4.160131 1.840897 0.000000 15 H 2.469653 2.647093 2.467679 3.146065 0.000000 16 H 3.207380 2.676080 2.896395 2.398673 1.834544 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.469802 -1.288961 0.572364 2 6 0 -1.390817 -0.591164 -0.307789 3 6 0 -1.276987 0.838402 -0.354940 4 6 0 -0.206696 1.335674 0.487026 5 6 0 1.604082 0.601818 -0.159851 6 6 0 1.369179 -0.851434 -0.323716 7 1 0 -0.490011 -0.910821 1.591263 8 1 0 -0.402058 -2.367359 0.457433 9 1 0 -1.895877 1.476402 -0.981445 10 1 0 -2.087979 -1.186278 -0.895740 11 1 0 -0.089041 0.934950 1.492902 12 1 0 0.010140 2.400494 0.414881 13 1 0 2.081127 -1.452815 0.236045 14 1 0 1.112903 -1.219951 -1.312250 15 1 0 2.229725 0.976384 0.643907 16 1 0 1.757314 1.082985 -1.125560 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5536459 3.5373080 2.3950433 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9829506223 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.136623085292 A.U. after 14 cycles Convg = 0.3288D-08 -V/T = 1.0026 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.67D-01 Max=3.82D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.96D-02 Max=1.95D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.81D-03 Max=2.66D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.53D-04 Max=5.06D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.31D-04 Max=1.11D-03 LinEq1: Iter= 5 NonCon= 51 RMS=2.42D-05 Max=1.53D-04 LinEq1: Iter= 6 NonCon= 51 RMS=3.82D-06 Max=2.75D-05 LinEq1: Iter= 7 NonCon= 44 RMS=5.59D-07 Max=5.51D-06 LinEq1: Iter= 8 NonCon= 4 RMS=1.22D-07 Max=9.63D-07 LinEq1: Iter= 9 NonCon= 3 RMS=1.52D-08 Max=7.62D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.57D-09 Max=7.20D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 62.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.012931881 0.052974754 0.017623943 2 6 0.070937605 -0.001814987 0.003289370 3 6 -0.071218783 -0.001547985 -0.061105997 4 6 0.001415170 0.049903975 0.000290119 5 6 -0.050326886 -0.034350828 0.037313621 6 6 0.031492196 -0.057926784 0.015791090 7 1 0.005773177 0.000630373 -0.015238447 8 1 -0.008849845 -0.001228554 -0.003613232 9 1 0.000279980 0.002417313 -0.000061710 10 1 0.002028632 0.003218510 0.006200238 11 1 -0.000451978 -0.006432539 -0.004429551 12 1 0.008731213 0.000370863 0.002890313 13 1 -0.009786866 -0.006493329 -0.007070520 14 1 -0.002873332 0.004423728 0.005517592 15 1 0.000748180 -0.004126835 -0.006926001 16 1 0.009169655 -0.000017676 0.009529171 ------------------------------------------------------------------- Cartesian Forces: Max 0.071218783 RMS 0.025159212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.071276747 RMS 0.013723028 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.06396 -0.00016 0.00249 0.00995 0.01243 Eigenvalues --- 0.01620 0.01716 0.02380 0.03133 0.03319 Eigenvalues --- 0.03530 0.03692 0.04158 0.04360 0.04775 Eigenvalues --- 0.05288 0.05331 0.05475 0.06156 0.06650 Eigenvalues --- 0.07272 0.07505 0.07910 0.09829 0.10106 Eigenvalues --- 0.10568 0.16978 0.19273 0.34031 0.36091 Eigenvalues --- 0.36293 0.36405 0.36521 0.36816 0.37067 Eigenvalues --- 0.37895 0.38632 0.39381 0.40847 0.45072 Eigenvalues --- 0.46246 0.606711000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D42 D24 R12 1 0.60630 0.59780 0.16224 0.15487 -0.14647 D21 D40 R7 A16 R1 1 0.13326 -0.13025 -0.11475 -0.11236 -0.11110 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05910 -0.11110 -0.06099 -0.06396 2 R2 -0.29218 0.59780 -0.00129 -0.00016 3 R3 -0.00373 -0.00509 -0.00565 0.00249 4 R4 -0.00431 -0.00718 0.00381 0.00995 5 R5 -0.03749 0.08834 -0.00179 0.01243 6 R6 -0.00954 0.00266 -0.01417 0.01620 7 R7 0.05777 -0.11475 0.00147 0.01716 8 R8 -0.00970 0.00128 -0.00282 0.02380 9 R9 -0.24115 0.60630 -0.00113 0.03133 10 R10 -0.00401 -0.01244 0.00295 0.03319 11 R11 -0.00353 -0.00605 -0.00697 0.03530 12 R12 0.07880 -0.14647 -0.00800 0.03692 13 R13 0.00429 -0.00787 -0.00241 0.04158 14 R14 0.00451 -0.00506 0.00742 0.04360 15 R15 0.00422 -0.00423 0.00960 0.04775 16 R16 0.00434 -0.00739 -0.00603 0.05288 17 A1 -0.07529 -0.02553 -0.00704 0.05331 18 A2 -0.02074 0.04928 0.01560 0.05475 19 A3 -0.02441 0.03473 0.02529 0.06156 20 A4 0.10987 -0.05916 0.01314 0.06650 21 A5 0.12924 -0.06617 0.00990 0.07272 22 A6 -0.07191 0.02258 0.02249 0.07505 23 A7 -0.01877 0.01903 -0.03018 0.07910 24 A8 -0.00702 0.01532 0.00428 0.09829 25 A9 0.02552 -0.03444 0.00208 0.10106 26 A10 -0.02471 0.00901 -0.00930 0.10568 27 A11 0.02523 -0.02988 0.00604 0.16978 28 A12 -0.00072 0.02009 -0.05860 0.19273 29 A13 -0.02589 -0.01900 -0.01971 0.34031 30 A14 -0.03733 0.06635 -0.00427 0.36091 31 A15 -0.03239 0.03910 0.00092 0.36293 32 A16 0.09498 -0.11236 -0.00147 0.36405 33 A17 0.11724 -0.05897 0.00392 0.36521 34 A18 -0.04505 0.01128 0.00769 0.36816 35 A19 -0.00269 -0.02602 0.00538 0.37067 36 A20 0.06464 -0.06606 0.00678 0.37895 37 A21 0.12025 -0.06847 -0.00093 0.38632 38 A22 -0.03180 0.04943 -0.00049 0.39381 39 A23 -0.04365 0.04806 -0.02119 0.40847 40 A24 -0.04842 0.01298 -0.01274 0.45072 41 A25 -0.02442 -0.00628 0.00815 0.46246 42 A26 0.11116 -0.07655 -0.07091 0.60671 43 A27 0.08967 -0.07340 0.000001000.00000 44 A28 -0.04320 0.04522 0.000001000.00000 45 A29 -0.03092 0.04973 0.000001000.00000 46 A30 -0.04864 0.01310 0.000001000.00000 47 D1 -0.07118 -0.04309 0.000001000.00000 48 D2 -0.08056 -0.04713 0.000001000.00000 49 D3 0.00464 -0.10531 0.000001000.00000 50 D4 -0.00474 -0.10935 0.000001000.00000 51 D5 -0.17142 0.03735 0.000001000.00000 52 D6 -0.18080 0.03332 0.000001000.00000 53 D7 0.16421 0.00782 0.000001000.00000 54 D8 0.15871 0.01873 0.000001000.00000 55 D9 0.16688 -0.01255 0.000001000.00000 56 D10 0.18010 -0.00910 0.000001000.00000 57 D11 0.17460 0.00182 0.000001000.00000 58 D12 0.18277 -0.02947 0.000001000.00000 59 D13 0.15846 0.01895 0.000001000.00000 60 D14 0.15295 0.02987 0.000001000.00000 61 D15 0.16113 -0.00142 0.000001000.00000 62 D16 -0.00340 0.03379 0.000001000.00000 63 D17 -0.00887 0.01345 0.000001000.00000 64 D18 0.00742 0.03713 0.000001000.00000 65 D19 0.00196 0.01679 0.000001000.00000 66 D20 0.01194 0.01360 0.000001000.00000 67 D21 -0.07036 0.13326 0.000001000.00000 68 D22 0.12329 -0.05063 0.000001000.00000 69 D23 0.01668 0.03522 0.000001000.00000 70 D24 -0.06562 0.15487 0.000001000.00000 71 D25 0.12803 -0.02902 0.000001000.00000 72 D26 0.06460 -0.00207 0.000001000.00000 73 D27 0.07350 -0.01921 0.000001000.00000 74 D28 0.06407 0.01275 0.000001000.00000 75 D29 0.06055 0.01168 0.000001000.00000 76 D30 0.06945 -0.00547 0.000001000.00000 77 D31 0.06003 0.02650 0.000001000.00000 78 D32 0.04996 -0.00747 0.000001000.00000 79 D33 0.05885 -0.02462 0.000001000.00000 80 D34 0.04943 0.00734 0.000001000.00000 81 D35 -0.13336 0.01837 0.000001000.00000 82 D36 -0.23002 0.09043 0.000001000.00000 83 D37 -0.05379 -0.05198 0.000001000.00000 84 D38 -0.06915 -0.05990 0.000001000.00000 85 D39 -0.16581 0.01216 0.000001000.00000 86 D40 0.01041 -0.13025 0.000001000.00000 87 D41 -0.25196 0.09017 0.000001000.00000 88 D42 -0.34861 0.16224 0.000001000.00000 89 D43 -0.17239 0.01983 0.000001000.00000 RFO step: Lambda0=3.688680941D-02 Lambda=-5.36258687D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.266 Iteration 1 RMS(Cart)= 0.02812412 RMS(Int)= 0.00085088 Iteration 2 RMS(Cart)= 0.00078358 RMS(Int)= 0.00051395 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00051395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74489 -0.01615 0.00000 -0.02728 -0.02728 2.71761 R2 3.95321 -0.05860 0.00000 -0.02617 -0.02633 3.92687 R3 2.05412 0.00837 0.00000 0.00519 0.00519 2.05931 R4 2.05341 0.00912 0.00000 0.00628 0.00628 2.05969 R5 2.71150 -0.07128 0.00000 -0.02004 -0.01967 2.69183 R6 2.05788 0.00225 0.00000 0.00430 0.00430 2.06217 R7 2.73959 -0.02252 0.00000 -0.03714 -0.03682 2.70276 R8 2.05501 0.00019 0.00000 0.00473 0.00473 2.05974 R9 3.88931 -0.05648 0.00000 0.14025 0.14022 4.02953 R10 2.05816 0.00753 0.00000 0.00190 0.00190 2.06006 R11 2.05804 0.00917 0.00000 0.00145 0.00145 2.05949 R12 2.79907 -0.03452 0.00000 -0.05119 -0.05158 2.74749 R13 2.05081 0.00662 0.00000 0.00226 0.00226 2.05308 R14 2.05937 0.00832 0.00000 0.00302 0.00302 2.06238 R15 2.05439 0.00882 0.00000 0.00652 0.00652 2.06090 R16 2.05162 0.00744 0.00000 0.00720 0.00720 2.05883 A1 1.76947 -0.01321 0.00000 -0.00856 -0.00798 1.76149 A2 1.97042 0.00832 0.00000 0.02730 0.02655 1.99697 A3 2.04003 0.00373 0.00000 0.00814 0.00814 2.04817 A4 1.92314 -0.00583 0.00000 -0.04121 -0.04108 1.88206 A5 1.67846 0.00712 0.00000 0.00787 0.00765 1.68611 A6 2.03258 -0.00379 0.00000 -0.00621 -0.00659 2.02599 A7 2.03559 0.00642 0.00000 0.01372 0.01388 2.04946 A8 2.06072 0.00322 0.00000 0.00755 0.00742 2.06813 A9 2.18648 -0.00969 0.00000 -0.02169 -0.02181 2.16467 A10 1.96192 0.01811 0.00000 0.02587 0.02639 1.98831 A11 2.16313 -0.00889 0.00000 -0.01846 -0.01872 2.14441 A12 2.15737 -0.00922 0.00000 -0.00782 -0.00812 2.14925 A13 1.92271 -0.01843 0.00000 -0.04111 -0.04100 1.88172 A14 2.08280 -0.00358 0.00000 0.01702 0.01475 2.09756 A15 2.03073 0.00793 0.00000 0.02921 0.02824 2.05898 A16 1.63488 0.00796 0.00000 -0.04073 -0.04041 1.59448 A17 1.72403 0.00695 0.00000 -0.00755 -0.00718 1.71685 A18 1.98167 -0.00165 0.00000 0.01030 0.00904 1.99071 A19 1.81840 0.00467 0.00000 0.00075 0.00055 1.81894 A20 1.72275 -0.00279 0.00000 -0.03719 -0.03673 1.68602 A21 1.81811 -0.00526 0.00000 -0.04776 -0.04768 1.77043 A22 2.10830 0.00012 0.00000 0.01576 0.01510 2.12340 A23 1.93634 0.00123 0.00000 0.02978 0.02914 1.96549 A24 2.00739 0.00084 0.00000 0.01190 0.00954 2.01693 A25 1.87258 0.00662 0.00000 0.01611 0.01560 1.88819 A26 1.81259 -0.00741 0.00000 -0.03952 -0.03964 1.77295 A27 1.68255 -0.00276 0.00000 -0.00768 -0.00732 1.67523 A28 1.96267 0.00919 0.00000 0.02572 0.02615 1.98882 A29 2.06144 -0.00754 0.00000 -0.00162 -0.00177 2.05967 A30 2.02155 0.00033 0.00000 -0.00407 -0.00469 2.01686 D1 -1.12145 0.00413 0.00000 -0.00884 -0.00891 -1.13036 D2 1.99107 0.00207 0.00000 -0.02418 -0.02410 1.96697 D3 0.93543 -0.00668 0.00000 -0.04997 -0.05029 0.88514 D4 -2.23523 -0.00874 0.00000 -0.06531 -0.06548 -2.30071 D5 -2.91916 0.00210 0.00000 -0.01581 -0.01591 -2.93507 D6 0.19336 0.00004 0.00000 -0.03115 -0.03111 0.16226 D7 1.17323 -0.00958 0.00000 0.01139 0.01122 1.18445 D8 -3.02850 0.00028 0.00000 0.02858 0.02821 -3.00028 D9 -0.95797 -0.00226 0.00000 0.01125 0.01130 -0.94667 D10 -0.91757 -0.00947 0.00000 0.00275 0.00257 -0.91501 D11 1.16388 0.00038 0.00000 0.01993 0.01956 1.18344 D12 -3.04878 -0.00215 0.00000 0.00260 0.00265 -3.04613 D13 -3.03196 -0.00672 0.00000 0.02018 0.02004 -3.01192 D14 -0.95051 0.00314 0.00000 0.03736 0.03704 -0.91347 D15 1.12002 0.00060 0.00000 0.02003 0.02013 1.14014 D16 0.02587 -0.00267 0.00000 -0.01572 -0.01537 0.01050 D17 3.12691 -0.00285 0.00000 -0.02675 -0.02626 3.10065 D18 -3.08430 -0.00071 0.00000 0.00025 0.00015 -3.08415 D19 0.01674 -0.00089 0.00000 -0.01078 -0.01074 0.00600 D20 1.08326 -0.00204 0.00000 -0.02646 -0.02600 1.05726 D21 -0.77615 0.00262 0.00000 0.04458 0.04525 -0.73090 D22 3.02593 -0.00105 0.00000 -0.04657 -0.04698 2.97895 D23 -2.01793 -0.00186 0.00000 -0.01518 -0.01479 -2.03273 D24 2.40584 0.00279 0.00000 0.05585 0.05646 2.46230 D25 -0.07527 -0.00088 0.00000 -0.03529 -0.03577 -0.11104 D26 -0.84750 0.00763 0.00000 0.04101 0.04070 -0.80680 D27 -3.02842 0.00696 0.00000 0.03896 0.03891 -2.98950 D28 1.18346 0.00874 0.00000 0.05488 0.05400 1.23746 D29 1.30154 0.00164 0.00000 0.02736 0.02793 1.32947 D30 -0.87938 0.00098 0.00000 0.02531 0.02614 -0.85323 D31 -2.95068 0.00276 0.00000 0.04123 0.04123 -2.90945 D32 -2.98303 0.00252 0.00000 0.02871 0.02880 -2.95424 D33 1.11924 0.00185 0.00000 0.02666 0.02700 1.14624 D34 -0.95207 0.00363 0.00000 0.04258 0.04209 -0.90997 D35 -0.20490 0.00171 0.00000 -0.02074 -0.02112 -0.22603 D36 -2.18720 0.00194 0.00000 0.00388 0.00365 -2.18356 D37 1.66924 -0.00107 0.00000 -0.02045 -0.02081 1.64843 D38 1.70477 0.00162 0.00000 -0.05947 -0.05993 1.64484 D39 -0.27753 0.00185 0.00000 -0.03485 -0.03516 -0.31269 D40 -2.70427 -0.00117 0.00000 -0.05917 -0.05962 -2.76389 D41 -2.15161 0.00487 0.00000 0.02127 0.02149 -2.13011 D42 2.14928 0.00510 0.00000 0.04589 0.04626 2.19554 D43 -0.27746 0.00208 0.00000 0.02157 0.02181 -0.25565 Item Value Threshold Converged? Maximum Force 0.071277 0.000450 NO RMS Force 0.013723 0.000300 NO Maximum Displacement 0.097485 0.001800 NO RMS Displacement 0.028274 0.001200 NO Predicted change in Energy=-4.283355D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066877 -0.074983 0.087434 2 6 0 0.137218 0.020158 1.507794 3 6 0 1.481030 0.004677 1.980027 4 6 0 2.459604 -0.092752 0.941523 5 6 0 2.238337 1.608364 -0.325004 6 6 0 0.805613 1.698022 -0.555485 7 1 0 0.462418 -0.899551 -0.389503 8 1 0 -1.067922 0.133877 -0.289742 9 1 0 1.738871 0.108934 3.033915 10 1 0 -0.735096 0.141523 2.152136 11 1 0 2.302433 -0.770441 0.102215 12 1 0 3.506507 0.045307 1.211094 13 1 0 0.526658 1.709642 -1.609724 14 1 0 0.223175 2.352555 0.092069 15 1 0 2.921166 1.275464 -1.101712 16 1 0 2.610656 2.407259 0.318597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438099 0.000000 3 C 2.446276 1.424455 0.000000 4 C 2.667000 2.393092 1.430241 0.000000 5 C 2.884056 3.208777 2.908349 2.132334 0.000000 6 C 2.078012 2.742098 3.122887 2.860698 1.453912 7 H 1.089741 2.133391 2.733106 2.532055 3.073709 8 H 1.089943 2.167125 3.415508 3.743102 3.620318 9 H 3.460679 2.214095 1.089969 2.222214 3.712155 10 H 2.180914 1.091255 2.227007 3.424409 4.138738 11 H 2.469313 2.699788 2.191276 1.090139 2.417713 12 H 3.747820 3.382421 2.166903 1.089833 2.531995 13 H 2.533282 3.567203 4.087058 3.673386 2.142570 14 H 2.444810 2.729788 3.264830 3.420923 2.188298 15 H 3.488005 4.016925 3.631254 2.501972 1.086441 16 H 3.658435 3.637353 3.131901 2.580873 1.091365 6 7 8 9 10 6 C 0.000000 7 H 2.625399 0.000000 8 H 2.455056 1.849289 0.000000 9 H 4.034844 3.790272 4.350334 0.000000 10 H 3.482483 2.996299 2.464467 2.626616 0.000000 11 H 2.960802 1.908955 3.511512 3.112196 3.776299 12 H 3.625893 3.566671 4.815159 2.539933 4.345805 13 H 1.090582 2.881138 2.601552 5.059160 4.266452 14 H 1.089484 3.296262 2.595234 3.998203 3.170303 15 H 2.225418 3.359073 4.227924 4.456683 5.024102 16 H 2.127256 4.006411 4.366953 3.662684 4.437283 11 12 13 14 15 11 H 0.000000 12 H 1.828894 0.000000 13 H 3.497845 4.427926 0.000000 14 H 3.751869 4.166039 1.844326 0.000000 15 H 2.453160 2.684210 2.486012 3.140764 0.000000 16 H 3.199937 2.679163 2.923721 2.398828 1.842459 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.393071 -1.306733 0.576494 2 6 0 -1.334698 -0.664246 -0.300250 3 6 0 -1.313481 0.758948 -0.356284 4 6 0 -0.321212 1.357621 0.481920 5 6 0 1.586575 0.656136 -0.162373 6 6 0 1.404977 -0.777658 -0.320854 7 1 0 -0.385931 -0.916296 1.593865 8 1 0 -0.270722 -2.385137 0.476232 9 1 0 -1.961559 1.334612 -1.017069 10 1 0 -1.988923 -1.289674 -0.909895 11 1 0 -0.150764 0.975183 1.488445 12 1 0 -0.140780 2.427237 0.376557 13 1 0 2.117342 -1.379340 0.244729 14 1 0 1.152983 -1.155102 -1.311314 15 1 0 2.157610 1.070788 0.663664 16 1 0 1.696203 1.173327 -1.117135 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354056 3.5574869 2.3997585 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.1179366759 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.132298691331 A.U. after 14 cycles Convg = 0.3777D-08 -V/T = 1.0025 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.82D-01 Max=4.00D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.14D-02 Max=2.31D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.08D-03 Max=2.66D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.62D-04 Max=7.03D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.47D-04 Max=1.28D-03 LinEq1: Iter= 5 NonCon= 51 RMS=2.65D-05 Max=3.06D-04 LinEq1: Iter= 6 NonCon= 51 RMS=6.20D-06 Max=6.77D-05 LinEq1: Iter= 7 NonCon= 49 RMS=1.20D-06 Max=7.98D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.67D-07 Max=9.26D-07 LinEq1: Iter= 9 NonCon= 3 RMS=1.59D-08 Max=1.02D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.92D-09 Max=7.87D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 63.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.009053588 0.042605599 0.015005404 2 6 0.053246371 -0.003311262 0.002127891 3 6 -0.053809780 -0.002682799 -0.048223873 4 6 0.001153220 0.040498008 -0.000133033 5 6 -0.038596898 -0.026642792 0.031619940 6 6 0.024397857 -0.045611448 0.010187348 7 1 0.005276179 0.002383736 -0.013104130 8 1 -0.006953921 -0.001514128 -0.002789397 9 1 0.000453311 0.002888736 0.000034862 10 1 0.001782855 0.003793025 0.004887035 11 1 -0.000376947 -0.004295926 -0.004279685 12 1 0.006741703 0.000448236 0.002639832 13 1 -0.008469603 -0.006764869 -0.004899890 14 1 -0.002567414 0.003634085 0.004003945 15 1 0.000374803 -0.003643351 -0.005557455 16 1 0.008294675 -0.001784852 0.008481206 ------------------------------------------------------------------- Cartesian Forces: Max 0.053809780 RMS 0.019679876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.053143484 RMS 0.010866193 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.08834 0.00110 0.00487 0.01046 0.01258 Eigenvalues --- 0.01652 0.01698 0.02394 0.03029 0.03210 Eigenvalues --- 0.03412 0.03575 0.03991 0.04393 0.04663 Eigenvalues --- 0.05142 0.05284 0.05505 0.06121 0.06524 Eigenvalues --- 0.06973 0.07300 0.07495 0.09478 0.10160 Eigenvalues --- 0.10803 0.16834 0.18509 0.35210 0.35950 Eigenvalues --- 0.36004 0.36063 0.36134 0.36809 0.37198 Eigenvalues --- 0.37834 0.38422 0.38993 0.41111 0.48533 Eigenvalues --- 0.49236 0.639541000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D42 R12 D24 1 0.62075 0.57494 0.16568 -0.16256 0.14882 R1 D21 R7 D40 R5 1 -0.13366 0.13294 -0.13224 -0.12318 0.11284 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05639 -0.13366 -0.04848 -0.08834 2 R2 -0.29341 0.62075 0.00230 0.00110 3 R3 -0.00344 -0.00536 -0.00297 0.00487 4 R4 -0.00395 -0.00649 0.00349 0.01046 5 R5 -0.03929 0.11284 -0.00029 0.01258 6 R6 -0.00929 0.00253 -0.01339 0.01652 7 R7 0.05591 -0.13224 0.00149 0.01698 8 R8 -0.00943 0.00098 -0.00245 0.02394 9 R9 -0.23237 0.57494 0.00045 0.03029 10 R10 -0.00390 -0.00914 -0.00096 0.03210 11 R11 -0.00346 -0.00205 -0.00802 0.03412 12 R12 0.07624 -0.16256 -0.00596 0.03575 13 R13 0.00444 -0.00485 -0.00708 0.03991 14 R14 0.00471 -0.00278 0.00578 0.04393 15 R15 0.00462 -0.00547 0.00799 0.04663 16 R16 0.00478 -0.00727 -0.00356 0.05142 17 A1 -0.07811 -0.02910 0.01188 0.05284 18 A2 -0.01899 0.05205 0.00544 0.05505 19 A3 -0.02267 0.03409 0.01483 0.06121 20 A4 0.10867 -0.06793 0.01074 0.06524 21 A5 0.13226 -0.05912 -0.00918 0.06973 22 A6 -0.06710 0.01776 -0.02102 0.07300 23 A7 -0.01870 0.02043 -0.02772 0.07495 24 A8 -0.00628 0.01695 -0.00107 0.09478 25 A9 0.02451 -0.03743 0.00521 0.10160 26 A10 -0.02226 0.00918 0.00827 0.10803 27 A11 0.02362 -0.03149 0.00927 0.16834 28 A12 -0.00167 0.02161 0.04459 0.18509 29 A13 -0.03065 -0.01578 -0.01766 0.35210 30 A14 -0.03068 0.05429 -0.00311 0.35950 31 A15 -0.02635 0.03108 -0.00227 0.36004 32 A16 0.09178 -0.10305 -0.00052 0.36063 33 A17 0.11752 -0.04783 -0.00224 0.36134 34 A18 -0.03747 0.00246 0.00913 0.36809 35 A19 -0.00352 -0.01991 0.00462 0.37198 36 A20 0.06328 -0.05948 -0.00286 0.37834 37 A21 0.11687 -0.06789 0.00073 0.38422 38 A22 -0.02901 0.04316 0.00021 0.38993 39 A23 -0.03874 0.04194 -0.01229 0.41111 40 A24 -0.03839 0.00386 -0.01063 0.48533 41 A25 -0.02327 -0.00919 0.00452 0.49236 42 A26 0.10835 -0.07993 -0.05461 0.63954 43 A27 0.09049 -0.07209 0.000001000.00000 44 A28 -0.04179 0.04938 0.000001000.00000 45 A29 -0.03138 0.04886 0.000001000.00000 46 A30 -0.04381 0.00791 0.000001000.00000 47 D1 -0.07200 -0.03410 0.000001000.00000 48 D2 -0.08257 -0.03626 0.000001000.00000 49 D3 0.00153 -0.10915 0.000001000.00000 50 D4 -0.00904 -0.11132 0.000001000.00000 51 D5 -0.17445 0.04097 0.000001000.00000 52 D6 -0.18502 0.03881 0.000001000.00000 53 D7 0.16581 0.00642 0.000001000.00000 54 D8 0.16248 0.01866 0.000001000.00000 55 D9 0.16706 -0.01175 0.000001000.00000 56 D10 0.18043 -0.01022 0.000001000.00000 57 D11 0.17710 0.00203 0.000001000.00000 58 D12 0.18167 -0.02839 0.000001000.00000 59 D13 0.16117 0.01804 0.000001000.00000 60 D14 0.15783 0.03028 0.000001000.00000 61 D15 0.16241 -0.00013 0.000001000.00000 62 D16 -0.00426 0.03275 0.000001000.00000 63 D17 -0.01092 0.01870 0.000001000.00000 64 D18 0.00789 0.03343 0.000001000.00000 65 D19 0.00123 0.01938 0.000001000.00000 66 D20 0.01119 0.01906 0.000001000.00000 67 D21 -0.06852 0.13294 0.000001000.00000 68 D22 0.12336 -0.03498 0.000001000.00000 69 D23 0.01703 0.03494 0.000001000.00000 70 D24 -0.06267 0.14882 0.000001000.00000 71 D25 0.12921 -0.01910 0.000001000.00000 72 D26 0.06430 0.00123 0.000001000.00000 73 D27 0.07202 -0.01578 0.000001000.00000 74 D28 0.06613 0.01354 0.000001000.00000 75 D29 0.06050 0.01520 0.000001000.00000 76 D30 0.06822 -0.00181 0.000001000.00000 77 D31 0.06233 0.02751 0.000001000.00000 78 D32 0.04927 -0.00455 0.000001000.00000 79 D33 0.05699 -0.02156 0.000001000.00000 80 D34 0.05110 0.00776 0.000001000.00000 81 D35 -0.13530 0.01719 0.000001000.00000 82 D36 -0.23065 0.09376 0.000001000.00000 83 D37 -0.05426 -0.05349 0.000001000.00000 84 D38 -0.07133 -0.05250 0.000001000.00000 85 D39 -0.16668 0.02407 0.000001000.00000 86 D40 0.00971 -0.12318 0.000001000.00000 87 D41 -0.25292 0.08912 0.000001000.00000 88 D42 -0.34827 0.16568 0.000001000.00000 89 D43 -0.17188 0.01844 0.000001000.00000 RFO step: Lambda0=2.141466953D-02 Lambda=-3.96925069D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.418 Iteration 1 RMS(Cart)= 0.02926236 RMS(Int)= 0.00110683 Iteration 2 RMS(Cart)= 0.00095552 RMS(Int)= 0.00066031 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00066031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71761 -0.01272 0.00000 -0.04294 -0.04287 2.67475 R2 3.92687 -0.04765 0.00000 0.05621 0.05599 3.98286 R3 2.05931 0.00649 0.00000 0.00578 0.00578 2.06509 R4 2.05969 0.00706 0.00000 0.00564 0.00564 2.06534 R5 2.69183 -0.05314 0.00000 -0.01874 -0.01823 2.67360 R6 2.06217 0.00188 0.00000 0.00601 0.00601 2.06819 R7 2.70276 -0.01692 0.00000 -0.04061 -0.04021 2.66256 R8 2.05974 0.00042 0.00000 0.00619 0.00619 2.06593 R9 4.02953 -0.04641 0.00000 0.04415 0.04407 4.07360 R10 2.06006 0.00602 0.00000 0.00628 0.00628 2.06635 R11 2.05949 0.00719 0.00000 0.00555 0.00555 2.06504 R12 2.74749 -0.02579 0.00000 -0.06103 -0.06157 2.68593 R13 2.05308 0.00533 0.00000 0.00692 0.00692 2.06000 R14 2.06238 0.00652 0.00000 0.00636 0.00636 2.06874 R15 2.06090 0.00683 0.00000 0.00564 0.00564 2.06655 R16 2.05883 0.00594 0.00000 0.00729 0.00729 2.06611 A1 1.76149 -0.01028 0.00000 -0.02495 -0.02467 1.73682 A2 1.99697 0.00652 0.00000 0.04124 0.03877 2.03574 A3 2.04817 0.00317 0.00000 0.02044 0.01992 2.06809 A4 1.88206 -0.00561 0.00000 -0.07091 -0.06995 1.81211 A5 1.68611 0.00593 0.00000 0.00401 0.00401 1.69012 A6 2.02599 -0.00309 0.00000 -0.00069 -0.00250 2.02349 A7 2.04946 0.00507 0.00000 0.01685 0.01686 2.06632 A8 2.06813 0.00259 0.00000 0.01204 0.01192 2.08005 A9 2.16467 -0.00774 0.00000 -0.02977 -0.02983 2.13484 A10 1.98831 0.01489 0.00000 0.03582 0.03621 2.02452 A11 2.14441 -0.00719 0.00000 -0.02383 -0.02407 2.12034 A12 2.14925 -0.00771 0.00000 -0.01285 -0.01311 2.13614 A13 1.88172 -0.01511 0.00000 -0.04403 -0.04335 1.83836 A14 2.09756 -0.00325 0.00000 0.00899 0.00722 2.10478 A15 2.05898 0.00628 0.00000 0.02306 0.02272 2.08169 A16 1.59448 0.00592 0.00000 -0.02653 -0.02653 1.56795 A17 1.71685 0.00607 0.00000 0.00614 0.00608 1.72293 A18 1.99071 -0.00103 0.00000 0.00319 0.00276 1.99347 A19 1.81894 0.00447 0.00000 0.02269 0.02234 1.84129 A20 1.68602 -0.00253 0.00000 -0.03290 -0.03275 1.65326 A21 1.77043 -0.00548 0.00000 -0.06172 -0.06169 1.70874 A22 2.12340 -0.00009 0.00000 0.00497 0.00501 2.12841 A23 1.96549 0.00165 0.00000 0.03493 0.03480 2.00029 A24 2.01693 0.00041 0.00000 0.00208 -0.00035 2.01658 A25 1.88819 0.00534 0.00000 0.00681 0.00668 1.89487 A26 1.77295 -0.00690 0.00000 -0.05904 -0.05874 1.71421 A27 1.67523 -0.00213 0.00000 -0.02839 -0.02819 1.64704 A28 1.98882 0.00811 0.00000 0.04470 0.04450 2.03333 A29 2.05967 -0.00608 0.00000 0.00586 0.00509 2.06476 A30 2.01686 0.00002 0.00000 0.00135 -0.00098 2.01588 D1 -1.13036 0.00354 0.00000 0.00795 0.00779 -1.12257 D2 1.96697 0.00148 0.00000 -0.01380 -0.01391 1.95306 D3 0.88514 -0.00639 0.00000 -0.07279 -0.07385 0.81129 D4 -2.30071 -0.00845 0.00000 -0.09454 -0.09555 -2.39626 D5 -2.93507 0.00151 0.00000 0.01109 0.01139 -2.92369 D6 0.16226 -0.00055 0.00000 -0.01066 -0.01031 0.15194 D7 1.18445 -0.00806 0.00000 -0.02480 -0.02480 1.15965 D8 -3.00028 -0.00001 0.00000 -0.00058 -0.00079 -3.00108 D9 -0.94667 -0.00216 0.00000 -0.02063 -0.01987 -0.96654 D10 -0.91501 -0.00812 0.00000 -0.03004 -0.03066 -0.94567 D11 1.18344 -0.00006 0.00000 -0.00582 -0.00665 1.17679 D12 -3.04613 -0.00221 0.00000 -0.02587 -0.02572 -3.07185 D13 -3.01192 -0.00553 0.00000 -0.00830 -0.00882 -3.02074 D14 -0.91347 0.00253 0.00000 0.01592 0.01519 -0.89828 D15 1.14014 0.00038 0.00000 -0.00413 -0.00389 1.13626 D16 0.01050 -0.00234 0.00000 -0.00325 -0.00323 0.00728 D17 3.10065 -0.00275 0.00000 -0.02160 -0.02116 3.07950 D18 -3.08415 -0.00047 0.00000 0.01857 0.01798 -3.06616 D19 0.00600 -0.00088 0.00000 0.00022 0.00005 0.00606 D20 1.05726 -0.00167 0.00000 -0.00690 -0.00625 1.05102 D21 -0.73090 0.00252 0.00000 0.05135 0.05178 -0.67912 D22 2.97895 -0.00101 0.00000 -0.01691 -0.01680 2.96215 D23 -2.03273 -0.00128 0.00000 0.01187 0.01221 -2.02052 D24 2.46230 0.00291 0.00000 0.07011 0.07023 2.53253 D25 -0.11104 -0.00063 0.00000 0.00186 0.00166 -0.10938 D26 -0.80680 0.00608 0.00000 0.01474 0.01484 -0.79196 D27 -2.98950 0.00575 0.00000 0.01498 0.01546 -2.97405 D28 1.23746 0.00735 0.00000 0.03700 0.03606 1.27353 D29 1.32947 0.00142 0.00000 0.00369 0.00440 1.33387 D30 -0.85323 0.00108 0.00000 0.00394 0.00501 -0.84822 D31 -2.90945 0.00269 0.00000 0.02596 0.02562 -2.88383 D32 -2.95424 0.00196 0.00000 0.00293 0.00317 -2.95106 D33 1.14624 0.00162 0.00000 0.00317 0.00379 1.15004 D34 -0.90997 0.00323 0.00000 0.02519 0.02440 -0.88558 D35 -0.22603 0.00110 0.00000 0.01023 0.01013 -0.21590 D36 -2.18356 0.00190 0.00000 0.05404 0.05424 -2.12932 D37 1.64843 -0.00111 0.00000 -0.01755 -0.01791 1.63052 D38 1.64484 0.00111 0.00000 -0.01254 -0.01274 1.63210 D39 -0.31269 0.00190 0.00000 0.03127 0.03137 -0.28132 D40 -2.76389 -0.00111 0.00000 -0.04033 -0.04078 -2.80467 D41 -2.13011 0.00442 0.00000 0.05538 0.05551 -2.07460 D42 2.19554 0.00521 0.00000 0.09919 0.09962 2.29516 D43 -0.25565 0.00220 0.00000 0.02759 0.02747 -0.22818 Item Value Threshold Converged? Maximum Force 0.053143 0.000450 NO RMS Force 0.010866 0.000300 NO Maximum Displacement 0.094269 0.001800 NO RMS Displacement 0.029259 0.001200 NO Predicted change in Energy=-6.778635D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087736 -0.086936 0.093521 2 6 0 0.145492 0.023429 1.485218 3 6 0 1.482936 0.008830 1.946433 4 6 0 2.476961 -0.107677 0.954705 5 6 0 2.216985 1.612859 -0.317699 6 6 0 0.818367 1.702267 -0.554460 7 1 0 0.465723 -0.866540 -0.435735 8 1 0 -1.089489 0.129657 -0.286046 9 1 0 1.723906 0.148194 3.003643 10 1 0 -0.703700 0.179104 2.157848 11 1 0 2.328780 -0.763750 0.092573 12 1 0 3.524159 0.044675 1.227312 13 1 0 0.497331 1.670532 -1.599363 14 1 0 0.221207 2.340626 0.102266 15 1 0 2.910469 1.264126 -1.083067 16 1 0 2.612402 2.368661 0.368482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415414 0.000000 3 C 2.430939 1.414810 0.000000 4 C 2.705501 2.394656 1.408966 0.000000 5 C 2.893121 3.172992 2.870197 2.155654 0.000000 6 C 2.107641 2.726085 3.092547 2.881737 1.421331 7 H 1.092800 2.141181 2.734176 2.560131 3.037807 8 H 1.092929 2.161907 3.408216 3.783564 3.624040 9 H 3.436007 2.193757 1.093243 2.197887 3.663289 10 H 2.170630 1.094437 2.203421 3.412682 4.088323 11 H 2.509508 2.706633 2.179251 1.093464 2.414352 12 H 3.787953 3.388563 2.164489 1.092772 2.560267 13 H 2.509353 3.514453 4.037987 3.688390 2.145507 14 H 2.447157 2.699572 3.229579 3.436461 2.165443 15 H 3.492702 3.972470 3.576520 2.494452 1.090103 16 H 3.660096 3.582297 3.055229 2.548382 1.094731 6 7 8 9 10 6 C 0.000000 7 H 2.595616 0.000000 8 H 2.486979 1.852971 0.000000 9 H 3.986883 3.800267 4.328694 0.000000 10 H 3.463138 3.031105 2.474651 2.570913 0.000000 11 H 2.963315 1.939240 3.553321 3.109959 3.788175 12 H 3.639180 3.598620 4.856256 2.531201 4.331139 13 H 1.093570 2.791373 2.572372 5.000966 4.217045 14 H 1.093339 3.261157 2.599441 3.934825 3.122987 15 H 2.201882 3.306896 4.233430 4.399368 4.974236 16 H 2.124727 3.965037 4.375562 3.558648 4.358041 11 12 13 14 15 11 H 0.000000 12 H 1.835788 0.000000 13 H 3.484620 4.449179 0.000000 14 H 3.752214 4.176914 1.849544 0.000000 15 H 2.415114 2.683567 2.500992 3.129856 0.000000 16 H 3.157304 2.640039 2.972090 2.406131 1.848199 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.411455 -1.324247 0.573705 2 6 0 -1.310996 -0.667084 -0.299426 3 6 0 -1.287322 0.746612 -0.350344 4 6 0 -0.344393 1.378937 0.484063 5 6 0 1.575144 0.644530 -0.166219 6 6 0 1.413466 -0.759529 -0.316748 7 1 0 -0.339088 -0.929855 1.590282 8 1 0 -0.278535 -2.404025 0.469274 9 1 0 -1.918950 1.303524 -1.047534 10 1 0 -1.952826 -1.265445 -0.953499 11 1 0 -0.146393 0.997149 1.489397 12 1 0 -0.160380 2.449715 0.366912 13 1 0 2.079142 -1.393638 0.275431 14 1 0 1.148230 -1.147924 -1.303759 15 1 0 2.124466 1.075464 0.670958 16 1 0 1.637675 1.199724 -1.107646 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5032472 3.6128728 2.4159100 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.4024662212 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.125374700036 A.U. after 14 cycles Convg = 0.2010D-08 -V/T = 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.82D-01 Max=4.53D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.43D-02 Max=2.60D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.27D-03 Max=2.56D-02 LinEq1: Iter= 3 NonCon= 51 RMS=8.95D-04 Max=7.69D-03 LinEq1: Iter= 4 NonCon= 51 RMS=2.18D-04 Max=2.19D-03 LinEq1: Iter= 5 NonCon= 51 RMS=3.77D-05 Max=4.26D-04 LinEq1: Iter= 6 NonCon= 51 RMS=8.89D-06 Max=9.65D-05 LinEq1: Iter= 7 NonCon= 51 RMS=1.66D-06 Max=1.03D-05 LinEq1: Iter= 8 NonCon= 15 RMS=2.18D-07 Max=1.56D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.46D-08 Max=8.73D-08 LinEq1: Iter= 10 NonCon= 0 RMS=2.77D-09 Max=1.28D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 63.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.003561413 0.026314333 0.011895949 2 6 0.031690504 -0.004315357 0.000033667 3 6 -0.032375344 -0.003987335 -0.030745755 4 6 0.001820101 0.025764734 0.001377077 5 6 -0.024509085 -0.014691944 0.020136925 6 6 0.016293046 -0.026982654 0.004720080 7 1 0.004486778 0.004356700 -0.010310873 8 1 -0.004607864 -0.001524834 -0.001769475 9 1 0.000471645 0.003365760 0.000016521 10 1 0.001505937 0.004380507 0.003088550 11 1 -0.000179487 -0.001639977 -0.003680810 12 1 0.004087175 0.000322522 0.002146008 13 1 -0.006291939 -0.007257422 -0.002369935 14 1 -0.002376513 0.002296430 0.002184162 15 1 0.000057227 -0.002714130 -0.003746640 16 1 0.006366407 -0.003687333 0.007024549 ------------------------------------------------------------------- Cartesian Forces: Max 0.032375344 RMS 0.012312417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030889857 RMS 0.007010274 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.11397 0.00156 0.00912 0.01106 0.01276 Eigenvalues --- 0.01686 0.01741 0.02421 0.02901 0.03108 Eigenvalues --- 0.03281 0.03406 0.03694 0.04445 0.04669 Eigenvalues --- 0.05002 0.05270 0.05462 0.05861 0.06417 Eigenvalues --- 0.06803 0.07013 0.07344 0.08852 0.10575 Eigenvalues --- 0.11089 0.16340 0.17375 0.35504 0.35550 Eigenvalues --- 0.35596 0.35607 0.36102 0.36709 0.37011 Eigenvalues --- 0.37625 0.38056 0.38471 0.41955 0.53490 Eigenvalues --- 0.54054 0.677351000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 R12 D42 R1 1 0.61331 0.57508 -0.17340 0.16641 -0.14914 R7 D24 R5 D21 D40 1 -0.14673 0.14215 0.13867 0.13270 -0.12318 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05357 -0.14914 -0.02928 -0.11397 2 R2 -0.28906 0.61331 0.00208 0.00156 3 R3 -0.00311 -0.00481 -0.00215 0.00912 4 R4 -0.00362 -0.00391 0.00226 0.01106 5 R5 -0.04103 0.13867 0.00143 0.01276 6 R6 -0.00891 0.00225 0.01053 0.01686 7 R7 0.05284 -0.14673 0.00468 0.01741 8 R8 -0.00906 0.00077 0.00114 0.02421 9 R9 -0.22810 0.57508 -0.00210 0.02901 10 R10 -0.00352 -0.00771 -0.00022 0.03108 11 R11 -0.00314 -0.00043 -0.00765 0.03281 12 R12 0.07370 -0.17340 0.00088 0.03406 13 R13 0.00499 -0.00378 -0.00750 0.03694 14 R14 0.00530 -0.00225 0.00398 0.04445 15 R15 0.00515 -0.00503 0.00493 0.04669 16 R16 0.00540 -0.00557 -0.00144 0.05002 17 A1 -0.08294 -0.02849 0.00746 0.05270 18 A2 -0.01581 0.04793 0.00308 0.05462 19 A3 -0.01819 0.02876 -0.00858 0.05861 20 A4 0.10661 -0.07267 0.00788 0.06417 21 A5 0.13637 -0.04891 -0.00618 0.06803 22 A6 -0.05736 0.00968 -0.00777 0.07013 23 A7 -0.02038 0.02356 -0.02489 0.07344 24 A8 -0.00449 0.01661 -0.00124 0.08852 25 A9 0.02410 -0.04001 0.00447 0.10575 26 A10 -0.02328 0.01077 0.00567 0.11089 27 A11 0.02375 -0.03306 0.01711 0.16340 28 A12 -0.00100 0.02178 0.02439 0.17375 29 A13 -0.03854 -0.01707 0.00062 0.35504 30 A14 -0.02563 0.04446 0.00418 0.35550 31 A15 -0.02003 0.02830 0.00230 0.35596 32 A16 0.09060 -0.09827 -0.00071 0.35607 33 A17 0.11989 -0.03956 -0.00853 0.36102 34 A18 -0.03398 -0.00102 0.00979 0.36709 35 A19 -0.00332 -0.01849 0.00489 0.37011 36 A20 0.06261 -0.05716 0.00014 0.37625 37 A21 0.11289 -0.06925 0.00074 0.38056 38 A22 -0.02676 0.04179 0.00035 0.38471 39 A23 -0.03568 0.03804 -0.00391 0.41955 40 A24 -0.02932 -0.00291 0.00386 0.53490 41 A25 -0.02179 -0.00748 0.00469 0.54054 42 A26 0.10385 -0.07875 -0.03279 0.67735 43 A27 0.08957 -0.07031 0.000001000.00000 44 A28 -0.03752 0.04804 0.000001000.00000 45 A29 -0.02980 0.04304 0.000001000.00000 46 A30 -0.03395 -0.00029 0.000001000.00000 47 D1 -0.07749 -0.02955 0.000001000.00000 48 D2 -0.08951 -0.02837 0.000001000.00000 49 D3 -0.00751 -0.11456 0.000001000.00000 50 D4 -0.01952 -0.11338 0.000001000.00000 51 D5 -0.18299 0.03638 0.000001000.00000 52 D6 -0.19501 0.03757 0.000001000.00000 53 D7 0.16940 0.00409 0.000001000.00000 54 D8 0.16938 0.01702 0.000001000.00000 55 D9 0.16891 -0.00973 0.000001000.00000 56 D10 0.18221 -0.01218 0.000001000.00000 57 D11 0.18218 0.00075 0.000001000.00000 58 D12 0.18172 -0.02600 0.000001000.00000 59 D13 0.16688 0.01431 0.000001000.00000 60 D14 0.16685 0.02724 0.000001000.00000 61 D15 0.16639 0.00049 0.000001000.00000 62 D16 -0.00358 0.02765 0.000001000.00000 63 D17 -0.01214 0.02065 0.000001000.00000 64 D18 0.01005 0.02407 0.000001000.00000 65 D19 0.00149 0.01707 0.000001000.00000 66 D20 0.01857 0.01839 0.000001000.00000 67 D21 -0.05763 0.13270 0.000001000.00000 68 D22 0.13155 -0.02888 0.000001000.00000 69 D23 0.02615 0.02785 0.000001000.00000 70 D24 -0.05005 0.14215 0.000001000.00000 71 D25 0.13913 -0.01942 0.000001000.00000 72 D26 0.05754 0.00581 0.000001000.00000 73 D27 0.06257 -0.01115 0.000001000.00000 74 D28 0.06193 0.01430 0.000001000.00000 75 D29 0.05327 0.01813 0.000001000.00000 76 D30 0.05829 0.00117 0.000001000.00000 77 D31 0.05765 0.02661 0.000001000.00000 78 D32 0.04196 -0.00197 0.000001000.00000 79 D33 0.04698 -0.01893 0.000001000.00000 80 D34 0.04634 0.00652 0.000001000.00000 81 D35 -0.13419 0.01385 0.000001000.00000 82 D36 -0.22864 0.09057 0.000001000.00000 83 D37 -0.05219 -0.05676 0.000001000.00000 84 D38 -0.06972 -0.05257 0.000001000.00000 85 D39 -0.16417 0.02415 0.000001000.00000 86 D40 0.01228 -0.12318 0.000001000.00000 87 D41 -0.25028 0.08969 0.000001000.00000 88 D42 -0.34472 0.16641 0.000001000.00000 89 D43 -0.16828 0.01908 0.000001000.00000 RFO step: Lambda0=7.079726660D-03 Lambda=-2.35763626D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.515 Iteration 1 RMS(Cart)= 0.03344872 RMS(Int)= 0.00113977 Iteration 2 RMS(Cart)= 0.00103931 RMS(Int)= 0.00054230 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00054230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67475 -0.00807 0.00000 -0.03295 -0.03293 2.64182 R2 3.98286 -0.03089 0.00000 0.01226 0.01210 3.99496 R3 2.06509 0.00416 0.00000 0.00578 0.00578 2.07087 R4 2.06534 0.00454 0.00000 0.00524 0.00524 2.07058 R5 2.67360 -0.03070 0.00000 -0.01243 -0.01206 2.66154 R6 2.06819 0.00135 0.00000 0.00533 0.00533 2.07351 R7 2.66256 -0.01058 0.00000 -0.02993 -0.02961 2.63295 R8 2.06593 0.00055 0.00000 0.00610 0.00610 2.07203 R9 4.07360 -0.03013 0.00000 0.00816 0.00811 4.08170 R10 2.06635 0.00391 0.00000 0.00620 0.00620 2.07255 R11 2.06504 0.00450 0.00000 0.00471 0.00471 2.06974 R12 2.68593 -0.01513 0.00000 -0.04188 -0.04227 2.64366 R13 2.06000 0.00354 0.00000 0.00688 0.00688 2.06687 R14 2.06874 0.00416 0.00000 0.00486 0.00486 2.07360 R15 2.06655 0.00432 0.00000 0.00482 0.00482 2.07136 R16 2.06611 0.00395 0.00000 0.00678 0.00678 2.07289 A1 1.73682 -0.00690 0.00000 -0.01454 -0.01441 1.72241 A2 2.03574 0.00438 0.00000 0.03570 0.03335 2.06909 A3 2.06809 0.00235 0.00000 0.01637 0.01596 2.08405 A4 1.81211 -0.00526 0.00000 -0.08559 -0.08469 1.72742 A5 1.69012 0.00441 0.00000 0.01853 0.01849 1.70861 A6 2.02349 -0.00223 0.00000 -0.00524 -0.00638 2.01711 A7 2.06632 0.00359 0.00000 0.01646 0.01637 2.08269 A8 2.08005 0.00164 0.00000 0.00868 0.00853 2.08858 A9 2.13484 -0.00533 0.00000 -0.02680 -0.02688 2.10796 A10 2.02452 0.01031 0.00000 0.03492 0.03518 2.05970 A11 2.12034 -0.00490 0.00000 -0.02166 -0.02187 2.09847 A12 2.13614 -0.00543 0.00000 -0.01464 -0.01486 2.12128 A13 1.83836 -0.01039 0.00000 -0.04001 -0.03944 1.79892 A14 2.10478 -0.00232 0.00000 0.00370 0.00251 2.10729 A15 2.08169 0.00430 0.00000 0.01568 0.01560 2.09729 A16 1.56795 0.00329 0.00000 -0.02052 -0.02065 1.54730 A17 1.72293 0.00438 0.00000 0.01398 0.01383 1.73676 A18 1.99347 -0.00053 0.00000 0.00323 0.00311 1.99658 A19 1.84129 0.00372 0.00000 0.02831 0.02807 1.86936 A20 1.65326 -0.00223 0.00000 -0.02815 -0.02799 1.62527 A21 1.70874 -0.00512 0.00000 -0.06481 -0.06479 1.64394 A22 2.12841 -0.00014 0.00000 -0.00281 -0.00275 2.12567 A23 2.00029 0.00188 0.00000 0.03556 0.03562 2.03591 A24 2.01658 0.00001 0.00000 -0.00004 -0.00212 2.01446 A25 1.89487 0.00366 0.00000 0.00388 0.00385 1.89871 A26 1.71421 -0.00581 0.00000 -0.05826 -0.05785 1.65636 A27 1.64704 -0.00176 0.00000 -0.01834 -0.01814 1.62890 A28 2.03333 0.00624 0.00000 0.03891 0.03852 2.07185 A29 2.06476 -0.00393 0.00000 0.00385 0.00319 2.06796 A30 2.01588 -0.00029 0.00000 -0.00126 -0.00296 2.01292 D1 -1.12257 0.00275 0.00000 0.01577 0.01580 -1.10677 D2 1.95306 0.00079 0.00000 -0.01288 -0.01290 1.94016 D3 0.81129 -0.00596 0.00000 -0.08060 -0.08138 0.72991 D4 -2.39626 -0.00793 0.00000 -0.10925 -0.11008 -2.50634 D5 -2.92369 0.00098 0.00000 -0.00225 -0.00207 -2.92576 D6 0.15194 -0.00099 0.00000 -0.03090 -0.03077 0.12118 D7 1.15965 -0.00585 0.00000 -0.03095 -0.03084 1.12881 D8 -3.00108 -0.00029 0.00000 -0.01406 -0.01393 -3.01501 D9 -0.96654 -0.00185 0.00000 -0.02820 -0.02748 -0.99401 D10 -0.94567 -0.00616 0.00000 -0.03494 -0.03569 -0.98135 D11 1.17679 -0.00060 0.00000 -0.01805 -0.01878 1.15801 D12 -3.07185 -0.00216 0.00000 -0.03219 -0.03232 -3.10418 D13 -3.02074 -0.00388 0.00000 -0.01245 -0.01287 -3.03361 D14 -0.89828 0.00168 0.00000 0.00443 0.00404 -0.89424 D15 1.13626 0.00012 0.00000 -0.00970 -0.00951 1.12675 D16 0.00728 -0.00183 0.00000 -0.01152 -0.01150 -0.00423 D17 3.07950 -0.00250 0.00000 -0.03382 -0.03349 3.04600 D18 -3.06616 -0.00009 0.00000 0.01659 0.01608 -3.05008 D19 0.00606 -0.00076 0.00000 -0.00571 -0.00591 0.00015 D20 1.05102 -0.00119 0.00000 -0.00911 -0.00866 1.04236 D21 -0.67912 0.00234 0.00000 0.04026 0.04046 -0.63866 D22 2.96215 -0.00081 0.00000 -0.01169 -0.01152 2.95063 D23 -2.02052 -0.00054 0.00000 0.01369 0.01391 -2.00661 D24 2.53253 0.00299 0.00000 0.06306 0.06303 2.59556 D25 -0.10938 -0.00016 0.00000 0.01111 0.01104 -0.09834 D26 -0.79196 0.00425 0.00000 0.01547 0.01553 -0.77643 D27 -2.97405 0.00418 0.00000 0.02131 0.02175 -2.95230 D28 1.27353 0.00544 0.00000 0.03739 0.03649 1.31002 D29 1.33387 0.00114 0.00000 0.00610 0.00666 1.34053 D30 -0.84822 0.00107 0.00000 0.01194 0.01288 -0.83534 D31 -2.88383 0.00233 0.00000 0.02802 0.02761 -2.85622 D32 -2.95106 0.00144 0.00000 0.00688 0.00710 -2.94396 D33 1.15004 0.00137 0.00000 0.01272 0.01332 1.16336 D34 -0.88558 0.00263 0.00000 0.02880 0.02806 -0.85752 D35 -0.21590 0.00077 0.00000 0.01088 0.01078 -0.20512 D36 -2.12932 0.00226 0.00000 0.05973 0.05997 -2.06935 D37 1.63052 -0.00098 0.00000 -0.00742 -0.00763 1.62289 D38 1.63210 0.00060 0.00000 -0.00551 -0.00570 1.62640 D39 -0.28132 0.00208 0.00000 0.04334 0.04350 -0.23782 D40 -2.80467 -0.00116 0.00000 -0.02381 -0.02411 -2.82877 D41 -2.07460 0.00393 0.00000 0.05634 0.05632 -2.01828 D42 2.29516 0.00541 0.00000 0.10519 0.10551 2.40068 D43 -0.22818 0.00217 0.00000 0.03804 0.03791 -0.19027 Item Value Threshold Converged? Maximum Force 0.030890 0.000450 NO RMS Force 0.007010 0.000300 NO Maximum Displacement 0.117638 0.001800 NO RMS Displacement 0.033539 0.001200 NO Predicted change in Energy=-7.128727D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108165 -0.085085 0.095245 2 6 0 0.153038 0.025290 1.464175 3 6 0 1.487270 0.013107 1.915111 4 6 0 2.498056 -0.115103 0.964769 5 6 0 2.196335 1.606300 -0.304519 6 6 0 0.822621 1.699155 -0.552286 7 1 0 0.473312 -0.804289 -0.492577 8 1 0 -1.116018 0.126531 -0.278939 9 1 0 1.713965 0.188316 2.973489 10 1 0 -0.673717 0.209392 2.161709 11 1 0 2.362190 -0.755440 0.084792 12 1 0 3.543338 0.049490 1.247425 13 1 0 0.467576 1.620099 -1.586293 14 1 0 0.213842 2.331098 0.105953 15 1 0 2.895549 1.243934 -1.063508 16 1 0 2.614601 2.315261 0.421084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397991 0.000000 3 C 2.422182 1.408427 0.000000 4 C 2.747610 2.401713 1.393297 0.000000 5 C 2.886402 3.130963 2.822728 2.159943 0.000000 6 C 2.114042 2.704862 3.061464 2.898287 1.398964 7 H 1.095858 2.149338 2.737372 2.588131 2.969025 8 H 1.095702 2.158517 3.406439 3.829716 3.627954 9 H 3.417483 2.177406 1.096472 2.177571 3.603983 10 H 2.162600 1.097256 2.183851 3.405600 4.033712 11 H 2.559715 2.718932 2.169382 1.096746 2.399351 12 H 3.831332 3.397308 2.162069 1.095262 2.578101 13 H 2.463067 3.456545 3.985226 3.693466 2.152148 14 H 2.437570 2.676792 3.204334 3.455300 2.150372 15 H 3.483001 3.923728 3.517152 2.473639 1.093743 16 H 3.644350 3.520128 2.966969 2.493159 1.097302 6 7 8 9 10 6 C 0.000000 7 H 2.528401 0.000000 8 H 2.511212 1.854194 0.000000 9 H 3.938047 3.812885 4.311717 0.000000 10 H 3.438633 3.064059 2.481785 2.521995 0.000000 11 H 2.966678 1.975753 3.606675 3.107320 3.802791 12 H 3.655496 3.630647 4.903602 2.518963 4.317990 13 H 1.096119 2.659681 2.539230 4.939139 4.164152 14 H 1.096924 3.202532 2.603226 3.881320 3.084726 15 H 2.183026 3.223106 4.237547 4.336798 4.920566 16 H 2.130312 3.892491 4.381562 3.442355 4.275219 11 12 13 14 15 11 H 0.000000 12 H 1.842481 0.000000 13 H 3.467748 4.467335 0.000000 14 H 3.760660 4.194549 1.852996 0.000000 15 H 2.366551 2.680810 2.511942 3.121076 0.000000 16 H 3.099356 2.584397 3.020352 2.421405 1.852211 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395862 -1.348283 0.566942 2 6 0 -1.281449 -0.688162 -0.290003 3 6 0 -1.273927 0.719394 -0.338973 4 6 0 -0.376526 1.397974 0.482901 5 6 0 1.543276 0.657328 -0.173724 6 6 0 1.422985 -0.729278 -0.314988 7 1 0 -0.243308 -0.944956 1.574393 8 1 0 -0.252815 -2.429696 0.463766 9 1 0 -1.897175 1.249777 -1.068704 10 1 0 -1.907494 -1.270553 -0.977651 11 1 0 -0.146721 1.026584 1.488938 12 1 0 -0.211513 2.472382 0.348672 13 1 0 2.052974 -1.378229 0.304248 14 1 0 1.157355 -1.133764 -1.299403 15 1 0 2.072663 1.106669 0.671329 16 1 0 1.545050 1.247945 -1.098516 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4638226 3.6982941 2.4360871 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7549358564 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.118250648103 A.U. after 14 cycles Convg = 0.2760D-08 -V/T = 1.0023 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.69D-01 Max=3.89D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.61D-02 Max=2.48D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=2.99D-02 LinEq1: Iter= 3 NonCon= 51 RMS=8.84D-04 Max=8.51D-03 LinEq1: Iter= 4 NonCon= 51 RMS=2.08D-04 Max=1.96D-03 LinEq1: Iter= 5 NonCon= 51 RMS=3.77D-05 Max=2.73D-04 LinEq1: Iter= 6 NonCon= 51 RMS=6.27D-06 Max=6.31D-05 LinEq1: Iter= 7 NonCon= 51 RMS=1.50D-06 Max=1.52D-05 LinEq1: Iter= 8 NonCon= 20 RMS=2.56D-07 Max=2.07D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.43D-08 Max=1.14D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.88D-09 Max=1.39D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 62.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000070479 0.013311885 0.007222789 2 6 0.016325079 -0.004044914 0.000189414 3 6 -0.017020869 -0.004025639 -0.016061422 4 6 0.001939698 0.013487528 0.001034223 5 6 -0.012178046 -0.006046367 0.010966729 6 6 0.008631135 -0.012570244 0.001439716 7 1 0.002997371 0.004597064 -0.006961909 8 1 -0.002689590 -0.001455679 -0.000705574 9 1 0.000330253 0.003081286 -0.000098602 10 1 0.001127457 0.003876306 0.001593289 11 1 0.000176787 -0.000138954 -0.002579834 12 1 0.001986828 0.000122949 0.001647606 13 1 -0.003657121 -0.006254979 -0.000733871 14 1 -0.001843648 0.001476703 0.000554946 15 1 -0.000218579 -0.001551130 -0.002336599 16 1 0.004022767 -0.003865817 0.004829099 ------------------------------------------------------------------- Cartesian Forces: Max 0.017020869 RMS 0.006541825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016479219 RMS 0.003840698 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.11169 0.00173 0.01125 0.01194 0.01279 Eigenvalues --- 0.01715 0.01841 0.02438 0.02828 0.03078 Eigenvalues --- 0.03237 0.03381 0.03570 0.04531 0.04717 Eigenvalues --- 0.04873 0.05264 0.05439 0.05672 0.06407 Eigenvalues --- 0.06732 0.06817 0.07466 0.08776 0.10962 Eigenvalues --- 0.11332 0.15362 0.16709 0.35104 0.35140 Eigenvalues --- 0.35213 0.35223 0.36053 0.36617 0.36818 Eigenvalues --- 0.37353 0.37685 0.38020 0.43760 0.57414 Eigenvalues --- 0.58078 0.704311000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D42 R12 R1 1 0.60870 0.57110 0.17504 -0.16686 -0.14519 R5 D24 R7 D21 D40 1 0.14315 0.14279 -0.14157 0.14050 -0.13270 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05061 -0.14519 -0.01422 -0.11169 2 R2 -0.28712 0.60870 0.00173 0.00173 3 R3 -0.00270 -0.00555 0.00111 0.01125 4 R4 -0.00324 -0.00285 0.00069 0.01194 5 R5 -0.04235 0.14315 0.00190 0.01279 6 R6 -0.00851 0.00232 0.00682 0.01715 7 R7 0.05048 -0.14157 0.00506 0.01841 8 R8 -0.00862 0.00101 -0.00074 0.02438 9 R9 -0.22654 0.57110 -0.00256 0.02828 10 R10 -0.00307 -0.00711 -0.00139 0.03078 11 R11 -0.00281 -0.00015 -0.00364 0.03237 12 R12 0.07151 -0.16686 0.00100 0.03381 13 R13 0.00561 -0.00358 -0.00607 0.03570 14 R14 0.00583 -0.00252 0.00238 0.04531 15 R15 0.00566 -0.00547 0.00282 0.04717 16 R16 0.00604 -0.00492 -0.00099 0.04873 17 A1 -0.08655 -0.03066 0.00394 0.05264 18 A2 -0.01370 0.04303 0.00109 0.05439 19 A3 -0.01389 0.02737 -0.00411 0.05672 20 A4 0.10237 -0.08059 0.00554 0.06407 21 A5 0.14083 -0.04154 -0.00181 0.06732 22 A6 -0.04806 0.00504 -0.00445 0.06817 23 A7 -0.02191 0.02872 -0.01618 0.07466 24 A8 -0.00278 0.01459 0.00035 0.08776 25 A9 0.02342 -0.04263 0.00275 0.10962 26 A10 -0.02292 0.01661 0.00296 0.11332 27 A11 0.02320 -0.03580 -0.01495 0.15362 28 A12 -0.00115 0.01917 0.00804 0.16709 29 A13 -0.04561 -0.02073 -0.00038 0.35104 30 A14 -0.02184 0.03680 -0.00102 0.35140 31 A15 -0.01500 0.02845 -0.00057 0.35213 32 A16 0.08948 -0.09862 0.00068 0.35223 33 A17 0.12257 -0.03369 -0.00127 0.36053 34 A18 -0.03212 -0.00163 0.00322 0.36617 35 A19 -0.00200 -0.01712 0.00615 0.36818 36 A20 0.06196 -0.05950 0.00140 0.37353 37 A21 0.10704 -0.07394 0.00041 0.37685 38 A22 -0.02552 0.04310 0.00023 0.38020 39 A23 -0.03214 0.03500 -0.00174 0.43760 40 A24 -0.02128 -0.00789 0.00099 0.57414 41 A25 -0.01988 -0.00797 -0.00183 0.58078 42 A26 0.09770 -0.08024 -0.01551 0.70431 43 A27 0.08874 -0.07301 0.000001000.00000 44 A28 -0.03253 0.04861 0.000001000.00000 45 A29 -0.02837 0.03948 0.000001000.00000 46 A30 -0.02575 -0.00584 0.000001000.00000 47 D1 -0.08204 -0.02615 0.000001000.00000 48 D2 -0.09594 -0.02042 0.000001000.00000 49 D3 -0.01796 -0.12654 0.000001000.00000 50 D4 -0.03186 -0.12080 0.000001000.00000 51 D5 -0.19130 0.03393 0.000001000.00000 52 D6 -0.20520 0.03966 0.000001000.00000 53 D7 0.17155 0.00004 0.000001000.00000 54 D8 0.17411 0.01434 0.000001000.00000 55 D9 0.16942 -0.00908 0.000001000.00000 56 D10 0.18185 -0.01466 0.000001000.00000 57 D11 0.18441 -0.00036 0.000001000.00000 58 D12 0.17972 -0.02378 0.000001000.00000 59 D13 0.17208 0.00976 0.000001000.00000 60 D14 0.17464 0.02407 0.000001000.00000 61 D15 0.16996 0.00065 0.000001000.00000 62 D16 -0.00377 0.02201 0.000001000.00000 63 D17 -0.01444 0.02274 0.000001000.00000 64 D18 0.01178 0.01297 0.000001000.00000 65 D19 0.00112 0.01370 0.000001000.00000 66 D20 0.02484 0.02010 0.000001000.00000 67 D21 -0.04766 0.14050 0.000001000.00000 68 D22 0.13840 -0.02337 0.000001000.00000 69 D23 0.03433 0.02239 0.000001000.00000 70 D24 -0.03816 0.14279 0.000001000.00000 71 D25 0.14790 -0.02108 0.000001000.00000 72 D26 0.05206 0.01155 0.000001000.00000 73 D27 0.05473 -0.00584 0.000001000.00000 74 D28 0.05921 0.01561 0.000001000.00000 75 D29 0.04736 0.02181 0.000001000.00000 76 D30 0.05002 0.00443 0.000001000.00000 77 D31 0.05451 0.02588 0.000001000.00000 78 D32 0.03646 0.00135 0.000001000.00000 79 D33 0.03913 -0.01603 0.000001000.00000 80 D34 0.04361 0.00542 0.000001000.00000 81 D35 -0.13375 0.01076 0.000001000.00000 82 D36 -0.22586 0.09140 0.000001000.00000 83 D37 -0.05062 -0.06548 0.000001000.00000 84 D38 -0.06872 -0.05646 0.000001000.00000 85 D39 -0.16083 0.02418 0.000001000.00000 86 D40 0.01441 -0.13270 0.000001000.00000 87 D41 -0.24712 0.09440 0.000001000.00000 88 D42 -0.33923 0.17504 0.000001000.00000 89 D43 -0.16399 0.01816 0.000001000.00000 RFO step: Lambda0=1.782384949D-03 Lambda=-1.11641060D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.626 Iteration 1 RMS(Cart)= 0.03325228 RMS(Int)= 0.00096540 Iteration 2 RMS(Cart)= 0.00092174 RMS(Int)= 0.00033335 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00033335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64182 -0.00350 0.00000 -0.01901 -0.01897 2.62285 R2 3.99496 -0.01648 0.00000 -0.00739 -0.00749 3.98747 R3 2.07087 0.00231 0.00000 0.00511 0.00511 2.07598 R4 2.07058 0.00243 0.00000 0.00346 0.00346 2.07403 R5 2.66154 -0.01499 0.00000 -0.01021 -0.01004 2.65150 R6 2.07351 0.00081 0.00000 0.00417 0.00417 2.07768 R7 2.63295 -0.00487 0.00000 -0.01589 -0.01575 2.61720 R8 2.07203 0.00047 0.00000 0.00525 0.00525 2.07728 R9 4.08170 -0.01617 0.00000 -0.01503 -0.01504 4.06666 R10 2.07255 0.00213 0.00000 0.00447 0.00447 2.07702 R11 2.06974 0.00234 0.00000 0.00341 0.00341 2.07316 R12 2.64366 -0.00653 0.00000 -0.02146 -0.02164 2.62202 R13 2.06687 0.00200 0.00000 0.00579 0.00579 2.07267 R14 2.07360 0.00223 0.00000 0.00274 0.00274 2.07634 R15 2.07136 0.00233 0.00000 0.00385 0.00385 2.07521 R16 2.07289 0.00221 0.00000 0.00424 0.00424 2.07713 A1 1.72241 -0.00384 0.00000 -0.00327 -0.00334 1.71907 A2 2.06909 0.00239 0.00000 0.02540 0.02386 2.09295 A3 2.08405 0.00149 0.00000 0.01089 0.01044 2.09449 A4 1.72742 -0.00410 0.00000 -0.08676 -0.08618 1.64124 A5 1.70861 0.00293 0.00000 0.02938 0.02936 1.73797 A6 2.01711 -0.00138 0.00000 -0.00673 -0.00692 2.01019 A7 2.08269 0.00216 0.00000 0.01404 0.01396 2.09665 A8 2.08858 0.00084 0.00000 0.00350 0.00327 2.09185 A9 2.10796 -0.00312 0.00000 -0.02036 -0.02052 2.08743 A10 2.05970 0.00608 0.00000 0.02978 0.02986 2.08956 A11 2.09847 -0.00288 0.00000 -0.01701 -0.01721 2.08125 A12 2.12128 -0.00324 0.00000 -0.01517 -0.01537 2.10591 A13 1.79892 -0.00595 0.00000 -0.03013 -0.02979 1.76912 A14 2.10729 -0.00131 0.00000 0.00342 0.00292 2.11021 A15 2.09729 0.00239 0.00000 0.00445 0.00450 2.10179 A16 1.54730 0.00143 0.00000 -0.01217 -0.01226 1.53504 A17 1.73676 0.00268 0.00000 0.01727 0.01714 1.75390 A18 1.99658 -0.00024 0.00000 0.00340 0.00340 1.99998 A19 1.86936 0.00250 0.00000 0.02862 0.02848 1.89784 A20 1.62527 -0.00151 0.00000 -0.02013 -0.01997 1.60530 A21 1.64394 -0.00376 0.00000 -0.05480 -0.05480 1.58915 A22 2.12567 -0.00018 0.00000 -0.01118 -0.01109 2.11458 A23 2.03591 0.00153 0.00000 0.03170 0.03188 2.06779 A24 2.01446 -0.00017 0.00000 -0.00007 -0.00128 2.01317 A25 1.89871 0.00207 0.00000 0.00116 0.00111 1.89982 A26 1.65636 -0.00398 0.00000 -0.05078 -0.05043 1.60593 A27 1.62890 -0.00111 0.00000 -0.00780 -0.00768 1.62122 A28 2.07185 0.00388 0.00000 0.02366 0.02316 2.09500 A29 2.06796 -0.00211 0.00000 0.00637 0.00601 2.07397 A30 2.01292 -0.00034 0.00000 -0.00072 -0.00164 2.01128 D1 -1.10677 0.00188 0.00000 0.02097 0.02116 -1.08562 D2 1.94016 0.00030 0.00000 -0.01381 -0.01375 1.92641 D3 0.72991 -0.00454 0.00000 -0.07551 -0.07587 0.65405 D4 -2.50634 -0.00612 0.00000 -0.11029 -0.11077 -2.61711 D5 -2.92576 0.00033 0.00000 -0.01513 -0.01501 -2.94077 D6 0.12118 -0.00124 0.00000 -0.04991 -0.04992 0.07126 D7 1.12881 -0.00370 0.00000 -0.03875 -0.03861 1.09020 D8 -3.01501 -0.00058 0.00000 -0.03556 -0.03528 -3.05029 D9 -0.99401 -0.00148 0.00000 -0.04263 -0.04214 -1.03616 D10 -0.98135 -0.00404 0.00000 -0.04084 -0.04151 -1.02286 D11 1.15801 -0.00092 0.00000 -0.03765 -0.03818 1.11983 D12 -3.10418 -0.00182 0.00000 -0.04472 -0.04504 3.13397 D13 -3.03361 -0.00236 0.00000 -0.02047 -0.02054 -3.05415 D14 -0.89424 0.00077 0.00000 -0.01728 -0.01721 -0.91145 D15 1.12675 -0.00014 0.00000 -0.02435 -0.02407 1.10268 D16 -0.00423 -0.00125 0.00000 -0.01376 -0.01373 -0.01795 D17 3.04600 -0.00197 0.00000 -0.04366 -0.04350 3.00250 D18 -3.05008 0.00013 0.00000 0.02006 0.01977 -3.03031 D19 0.00015 -0.00060 0.00000 -0.00984 -0.01000 -0.00985 D20 1.04236 -0.00071 0.00000 -0.00877 -0.00865 1.03371 D21 -0.63866 0.00167 0.00000 0.02362 0.02368 -0.61497 D22 2.95063 -0.00046 0.00000 -0.00634 -0.00621 2.94441 D23 -2.00661 0.00000 0.00000 0.02160 0.02160 -1.98501 D24 2.59556 0.00238 0.00000 0.05399 0.05394 2.64950 D25 -0.09834 0.00025 0.00000 0.02403 0.02404 -0.07430 D26 -0.77643 0.00252 0.00000 0.00801 0.00805 -0.76838 D27 -2.95230 0.00264 0.00000 0.02042 0.02070 -2.93160 D28 1.31002 0.00333 0.00000 0.02792 0.02734 1.33735 D29 1.34053 0.00086 0.00000 0.00499 0.00529 1.34581 D30 -0.83534 0.00098 0.00000 0.01740 0.01794 -0.81740 D31 -2.85622 0.00167 0.00000 0.02490 0.02457 -2.83164 D32 -2.94396 0.00100 0.00000 0.00720 0.00736 -2.93660 D33 1.16336 0.00112 0.00000 0.01961 0.02001 1.18337 D34 -0.85752 0.00181 0.00000 0.02711 0.02665 -0.83087 D35 -0.20512 0.00051 0.00000 0.01793 0.01799 -0.18713 D36 -2.06935 0.00208 0.00000 0.06847 0.06876 -2.00059 D37 1.62289 -0.00056 0.00000 0.01216 0.01215 1.63504 D38 1.62640 0.00031 0.00000 0.00763 0.00752 1.63393 D39 -0.23782 0.00188 0.00000 0.05817 0.05829 -0.17953 D40 -2.82877 -0.00076 0.00000 0.00185 0.00168 -2.82709 D41 -2.01828 0.00288 0.00000 0.05288 0.05282 -1.96546 D42 2.40068 0.00445 0.00000 0.10342 0.10359 2.50427 D43 -0.19027 0.00181 0.00000 0.04710 0.04698 -0.14329 Item Value Threshold Converged? Maximum Force 0.016479 0.000450 NO RMS Force 0.003841 0.000300 NO Maximum Displacement 0.143712 0.001800 NO RMS Displacement 0.033361 0.001200 NO Predicted change in Energy=-4.496627D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128214 -0.074895 0.096350 2 6 0 0.159571 0.022648 1.450629 3 6 0 1.492047 0.011621 1.890082 4 6 0 2.517898 -0.118489 0.968768 5 6 0 2.180368 1.596466 -0.286636 6 6 0 0.822041 1.693865 -0.552444 7 1 0 0.477098 -0.728239 -0.546752 8 1 0 -1.146047 0.121869 -0.264031 9 1 0 1.710842 0.221395 2.946715 10 1 0 -0.647166 0.231015 2.167970 11 1 0 2.397767 -0.746999 0.075128 12 1 0 3.558927 0.055002 1.268292 13 1 0 0.451841 1.562611 -1.577952 14 1 0 0.200094 2.330642 0.092433 15 1 0 2.881867 1.227160 -1.044595 16 1 0 2.614857 2.262384 0.471672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387951 0.000000 3 C 2.418719 1.403115 0.000000 4 C 2.786561 2.411185 1.384961 0.000000 5 C 2.875705 3.094934 2.779140 2.151984 0.000000 6 C 2.110078 2.691493 3.040524 2.911124 1.387514 7 H 1.098564 2.157356 2.741473 2.614089 2.893621 8 H 1.097531 2.157439 3.407623 3.873249 3.638679 9 H 3.405069 2.164304 1.099250 2.163131 3.544832 10 H 2.157429 1.099463 2.168314 3.402626 3.985536 11 H 2.613953 2.737495 2.165615 1.099112 2.381168 12 H 3.871089 3.404396 2.158819 1.097067 2.587341 13 H 2.412711 3.410163 3.938890 3.685169 2.157880 14 H 2.427841 2.678279 3.206017 3.484024 2.145739 15 H 3.472419 3.884313 3.467198 2.448852 1.096808 16 H 3.623283 3.464564 2.887651 2.434145 1.098754 6 7 8 9 10 6 C 0.000000 7 H 2.446550 0.000000 8 H 2.535296 1.853973 0.000000 9 H 3.899006 3.824688 4.298908 0.000000 10 H 3.420402 3.090931 2.485040 2.483291 0.000000 11 H 2.972302 2.018924 3.664502 3.107356 3.822056 12 H 3.673077 3.661355 4.948663 2.502041 4.304836 13 H 1.098154 2.512371 2.520986 4.884317 4.124669 14 H 1.099167 3.137203 2.611100 3.857228 3.071504 15 H 2.168619 3.139164 4.249122 4.279418 4.875136 16 H 2.141546 3.814581 4.389472 3.332975 4.200557 11 12 13 14 15 11 H 0.000000 12 H 1.848009 0.000000 13 H 3.442905 4.475262 0.000000 14 H 3.781790 4.224090 1.855649 0.000000 15 H 2.320655 2.679890 2.510383 3.114869 0.000000 16 H 3.043150 2.529507 3.060928 2.445314 1.855276 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352115 -1.376836 0.556932 2 6 0 -1.249728 -0.725258 -0.277421 3 6 0 -1.277570 0.676802 -0.324151 4 6 0 -0.420453 1.407864 0.481465 5 6 0 1.498005 0.696006 -0.184729 6 6 0 1.441219 -0.684392 -0.313071 7 1 0 -0.123349 -0.960441 1.547448 8 1 0 -0.197106 -2.458870 0.458189 9 1 0 -1.897586 1.176708 -1.081795 10 1 0 -1.853549 -1.304519 -0.990636 11 1 0 -0.156488 1.057371 1.489197 12 1 0 -0.297817 2.487022 0.326760 13 1 0 2.050285 -1.322728 0.340771 14 1 0 1.197104 -1.115898 -1.294080 15 1 0 2.009646 1.166463 0.663729 16 1 0 1.432710 1.309780 -1.093728 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4254338 3.7805932 2.4502642 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0377532954 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.113780500393 A.U. after 13 cycles Convg = 0.4960D-08 -V/T = 1.0022 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.60D-01 Max=3.33D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.70D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.28D-03 Max=3.44D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.89D-04 Max=8.63D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.74D-04 Max=1.88D-03 LinEq1: Iter= 5 NonCon= 51 RMS=3.40D-05 Max=2.97D-04 LinEq1: Iter= 6 NonCon= 51 RMS=7.01D-06 Max=7.27D-05 LinEq1: Iter= 7 NonCon= 51 RMS=1.41D-06 Max=1.54D-05 LinEq1: Iter= 8 NonCon= 18 RMS=2.34D-07 Max=1.91D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.23D-08 Max=1.09D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.76D-09 Max=1.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 61.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000777930 0.005215870 0.003172223 2 6 0.006650386 -0.002748024 0.000351670 3 6 -0.006984327 -0.002808399 -0.006243987 4 6 0.001150933 0.005484798 0.000138500 5 6 -0.004374859 -0.001607564 0.004981480 6 6 0.003491539 -0.004236389 0.000290766 7 1 0.001183809 0.002887317 -0.003609466 8 1 -0.001291482 -0.000992727 0.000052999 9 1 0.000169361 0.002029484 -0.000155851 10 1 0.000654153 0.002432755 0.000612786 11 1 0.000305239 0.000212554 -0.001266399 12 1 0.000709371 -0.000058682 0.001004955 13 1 -0.001364849 -0.003888524 -0.000086674 14 1 -0.001108949 0.000960330 -0.000423730 15 1 -0.000233717 -0.000442411 -0.001274737 16 1 0.001821323 -0.002440390 0.002455467 ------------------------------------------------------------------- Cartesian Forces: Max 0.006984327 RMS 0.002775241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006563976 RMS 0.001643205 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.10171 0.00178 0.01124 0.01247 0.01288 Eigenvalues --- 0.01743 0.01945 0.02441 0.02855 0.03100 Eigenvalues --- 0.03263 0.03405 0.03588 0.04622 0.04693 Eigenvalues --- 0.04833 0.05268 0.05417 0.05572 0.06419 Eigenvalues --- 0.06713 0.06754 0.07715 0.09217 0.11278 Eigenvalues --- 0.11509 0.14414 0.16316 0.34814 0.34838 Eigenvalues --- 0.34909 0.34938 0.35787 0.36358 0.36686 Eigenvalues --- 0.37127 0.37396 0.37697 0.45501 0.59737 Eigenvalues --- 0.60254 0.719821000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D42 R12 D21 1 0.60097 0.56582 0.18534 -0.15920 0.14994 D40 D24 D3 R5 R1 1 -0.14514 0.14490 -0.14045 0.13898 -0.13717 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04846 -0.13717 -0.00496 -0.10171 2 R2 -0.28661 0.60097 0.00144 0.00178 3 R3 -0.00229 -0.00694 0.00057 0.01124 4 R4 -0.00295 -0.00223 0.00115 0.01247 5 R5 -0.04343 0.13898 0.00061 0.01288 6 R6 -0.00815 0.00257 -0.00388 0.01743 7 R7 0.04903 -0.13355 0.00279 0.01945 8 R8 -0.00818 0.00152 -0.00070 0.02441 9 R9 -0.22708 0.56582 -0.00134 0.02855 10 R10 -0.00269 -0.00698 -0.00068 0.03100 11 R11 -0.00253 -0.00038 -0.00118 0.03263 12 R12 0.07025 -0.15920 0.00038 0.03405 13 R13 0.00622 -0.00379 0.00326 0.03588 14 R14 0.00624 -0.00324 -0.00087 0.04622 15 R15 0.00615 -0.00623 0.00124 0.04693 16 R16 0.00656 -0.00451 0.00094 0.04833 17 A1 -0.08853 -0.03162 0.00131 0.05268 18 A2 -0.01302 0.03812 -0.00044 0.05417 19 A3 -0.01072 0.02758 -0.00136 0.05572 20 A4 0.09689 -0.09252 0.00216 0.06419 21 A5 0.14531 -0.03397 -0.00210 0.06713 22 A6 -0.04050 0.00251 0.00157 0.06754 23 A7 -0.02331 0.03373 -0.00755 0.07715 24 A8 -0.00152 0.01222 0.00078 0.09217 25 A9 0.02279 -0.04446 0.00124 0.11278 26 A10 -0.02232 0.02366 0.00106 0.11509 27 A11 0.02257 -0.03871 -0.00724 0.14414 28 A12 -0.00168 0.01587 0.00236 0.16316 29 A13 -0.05135 -0.02494 -0.00023 0.34814 30 A14 -0.01935 0.03130 -0.00032 0.34838 31 A15 -0.01180 0.03022 -0.00002 0.34909 32 A16 0.08881 -0.10112 0.00023 0.34938 33 A17 0.12552 -0.02893 -0.00007 0.35787 34 A18 -0.03186 -0.00122 -0.00052 0.36358 35 A19 0.00007 -0.01425 0.00252 0.36686 36 A20 0.06141 -0.06482 0.00099 0.37127 37 A21 0.10116 -0.08046 0.00011 0.37396 38 A22 -0.02545 0.04582 0.00007 0.37697 39 A23 -0.02910 0.03315 -0.00108 0.45501 40 A24 -0.01540 -0.01192 0.00010 0.59737 41 A25 -0.01789 -0.00983 0.00046 0.60254 42 A26 0.09151 -0.08264 -0.00528 0.71982 43 A27 0.08818 -0.07593 0.000001000.00000 44 A28 -0.02833 0.04986 0.000001000.00000 45 A29 -0.02700 0.03680 0.000001000.00000 46 A30 -0.01971 -0.01006 0.000001000.00000 47 D1 -0.08639 -0.02149 0.000001000.00000 48 D2 -0.10277 -0.01156 0.000001000.00000 49 D3 -0.02920 -0.14045 0.000001000.00000 50 D4 -0.04558 -0.13052 0.000001000.00000 51 D5 -0.20008 0.03071 0.000001000.00000 52 D6 -0.21646 0.04064 0.000001000.00000 53 D7 0.17272 -0.00492 0.000001000.00000 54 D8 0.17643 0.01135 0.000001000.00000 55 D9 0.16883 -0.00951 0.000001000.00000 56 D10 0.18032 -0.01850 0.000001000.00000 57 D11 0.18403 -0.00222 0.000001000.00000 58 D12 0.17644 -0.02308 0.000001000.00000 59 D13 0.17667 0.00511 0.000001000.00000 60 D14 0.18038 0.02138 0.000001000.00000 61 D15 0.17278 0.00053 0.000001000.00000 62 D16 -0.00442 0.01367 0.000001000.00000 63 D17 -0.01791 0.02243 0.000001000.00000 64 D18 0.01371 -0.00043 0.000001000.00000 65 D19 0.00022 0.00833 0.000001000.00000 66 D20 0.03087 0.02185 0.000001000.00000 67 D21 -0.03852 0.14994 0.000001000.00000 68 D22 0.14512 -0.01843 0.000001000.00000 69 D23 0.04287 0.01681 0.000001000.00000 70 D24 -0.02652 0.14490 0.000001000.00000 71 D25 0.15712 -0.02347 0.000001000.00000 72 D26 0.04666 0.01793 0.000001000.00000 73 D27 0.04785 -0.00016 0.000001000.00000 74 D28 0.05626 0.01794 0.000001000.00000 75 D29 0.04171 0.02641 0.000001000.00000 76 D30 0.04289 0.00833 0.000001000.00000 77 D31 0.05131 0.02642 0.000001000.00000 78 D32 0.03163 0.00491 0.000001000.00000 79 D33 0.03281 -0.01318 0.000001000.00000 80 D34 0.04122 0.00491 0.000001000.00000 81 D35 -0.13258 0.00708 0.000001000.00000 82 D36 -0.22139 0.09294 0.000001000.00000 83 D37 -0.04798 -0.07563 0.000001000.00000 84 D38 -0.06720 -0.06243 0.000001000.00000 85 D39 -0.15601 0.02344 0.000001000.00000 86 D40 0.01740 -0.14514 0.000001000.00000 87 D41 -0.24337 0.09948 0.000001000.00000 88 D42 -0.33218 0.18534 0.000001000.00000 89 D43 -0.15877 0.01677 0.000001000.00000 RFO step: Lambda0=2.417341961D-04 Lambda=-3.46341086D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03026457 RMS(Int)= 0.00058350 Iteration 2 RMS(Cart)= 0.00062610 RMS(Int)= 0.00016813 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00016813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62285 -0.00091 0.00000 -0.00806 -0.00794 2.61490 R2 3.98747 -0.00646 0.00000 -0.00190 -0.00197 3.98550 R3 2.07598 0.00105 0.00000 0.00335 0.00335 2.07933 R4 2.07403 0.00100 0.00000 0.00171 0.00171 2.07574 R5 2.65150 -0.00564 0.00000 -0.00737 -0.00731 2.64420 R6 2.07768 0.00038 0.00000 0.00274 0.00274 2.08043 R7 2.61720 -0.00156 0.00000 -0.00522 -0.00527 2.61192 R8 2.07728 0.00027 0.00000 0.00344 0.00344 2.08072 R9 4.06666 -0.00656 0.00000 -0.02865 -0.02863 4.03803 R10 2.07702 0.00087 0.00000 0.00212 0.00212 2.07914 R11 2.07316 0.00094 0.00000 0.00233 0.00233 2.07549 R12 2.62202 -0.00189 0.00000 -0.00704 -0.00708 2.61494 R13 2.07267 0.00088 0.00000 0.00406 0.00406 2.07672 R14 2.07634 0.00094 0.00000 0.00109 0.00109 2.07744 R15 2.07521 0.00101 0.00000 0.00278 0.00278 2.07799 R16 2.07713 0.00094 0.00000 0.00116 0.00116 2.07828 A1 1.71907 -0.00170 0.00000 0.00342 0.00307 1.72214 A2 2.09295 0.00096 0.00000 0.01422 0.01390 2.10686 A3 2.09449 0.00070 0.00000 0.00325 0.00291 2.09739 A4 1.64124 -0.00216 0.00000 -0.05801 -0.05779 1.58345 A5 1.73797 0.00159 0.00000 0.02548 0.02568 1.76365 A6 2.01019 -0.00067 0.00000 -0.00532 -0.00513 2.00507 A7 2.09665 0.00101 0.00000 0.00992 0.01000 2.10666 A8 2.09185 0.00030 0.00000 -0.00067 -0.00093 2.09092 A9 2.08743 -0.00141 0.00000 -0.01275 -0.01300 2.07444 A10 2.08956 0.00279 0.00000 0.01882 0.01873 2.10829 A11 2.08125 -0.00132 0.00000 -0.01037 -0.01056 2.07069 A12 2.10591 -0.00153 0.00000 -0.01188 -0.01205 2.09386 A13 1.76912 -0.00262 0.00000 -0.01805 -0.01799 1.75114 A14 2.11021 -0.00049 0.00000 0.00474 0.00468 2.11489 A15 2.10179 0.00094 0.00000 -0.00487 -0.00480 2.09699 A16 1.53504 0.00055 0.00000 0.00173 0.00166 1.53670 A17 1.75390 0.00127 0.00000 0.01324 0.01325 1.76715 A18 1.99998 -0.00010 0.00000 0.00214 0.00211 2.00209 A19 1.89784 0.00120 0.00000 0.01996 0.01961 1.91745 A20 1.60530 -0.00069 0.00000 -0.01246 -0.01237 1.59293 A21 1.58915 -0.00187 0.00000 -0.02331 -0.02318 1.56597 A22 2.11458 -0.00017 0.00000 -0.01441 -0.01427 2.10031 A23 2.06779 0.00082 0.00000 0.02066 0.02074 2.08853 A24 2.01317 -0.00012 0.00000 -0.00004 -0.00030 2.01287 A25 1.89982 0.00097 0.00000 0.00446 0.00403 1.90385 A26 1.60593 -0.00198 0.00000 -0.03137 -0.03102 1.57491 A27 1.62122 -0.00051 0.00000 -0.00608 -0.00605 1.61517 A28 2.09500 0.00171 0.00000 0.00472 0.00448 2.09948 A29 2.07397 -0.00085 0.00000 0.00997 0.01003 2.08399 A30 2.01128 -0.00020 0.00000 0.00034 -0.00002 2.01127 D1 -1.08562 0.00099 0.00000 0.01930 0.01961 -1.06600 D2 1.92641 0.00003 0.00000 -0.01279 -0.01266 1.91375 D3 0.65405 -0.00235 0.00000 -0.04355 -0.04356 0.61049 D4 -2.61711 -0.00332 0.00000 -0.07564 -0.07583 -2.69295 D5 -2.94077 -0.00004 0.00000 -0.01452 -0.01430 -2.95507 D6 0.07126 -0.00100 0.00000 -0.04661 -0.04658 0.02468 D7 1.09020 -0.00188 0.00000 -0.05652 -0.05631 1.03389 D8 -3.05029 -0.00062 0.00000 -0.06366 -0.06351 -3.11380 D9 -1.03616 -0.00100 0.00000 -0.06598 -0.06571 -1.10187 D10 -1.02286 -0.00211 0.00000 -0.05911 -0.05929 -1.08215 D11 1.11983 -0.00084 0.00000 -0.06625 -0.06649 1.05334 D12 3.13397 -0.00122 0.00000 -0.06857 -0.06869 3.06528 D13 -3.05415 -0.00119 0.00000 -0.04483 -0.04462 -3.09877 D14 -0.91145 0.00007 0.00000 -0.05197 -0.05183 -0.96328 D15 1.10268 -0.00031 0.00000 -0.05428 -0.05403 1.04865 D16 -0.01795 -0.00058 0.00000 -0.00206 -0.00206 -0.02001 D17 3.00250 -0.00116 0.00000 -0.03492 -0.03498 2.96752 D18 -3.03031 0.00026 0.00000 0.02905 0.02904 -3.00127 D19 -0.00985 -0.00033 0.00000 -0.00381 -0.00388 -0.01373 D20 1.03371 -0.00031 0.00000 -0.00287 -0.00305 1.03066 D21 -0.61497 0.00076 0.00000 0.00502 0.00498 -0.60999 D22 2.94441 -0.00017 0.00000 -0.00111 -0.00111 2.94330 D23 -1.98501 0.00026 0.00000 0.03032 0.03016 -1.95485 D24 2.64950 0.00134 0.00000 0.03820 0.03819 2.68769 D25 -0.07430 0.00040 0.00000 0.03207 0.03209 -0.04221 D26 -0.76838 0.00108 0.00000 -0.02324 -0.02320 -0.79158 D27 -2.93160 0.00124 0.00000 -0.00753 -0.00740 -2.93899 D28 1.33735 0.00147 0.00000 -0.00594 -0.00603 1.33132 D29 1.34581 0.00048 0.00000 -0.01945 -0.01944 1.32637 D30 -0.81740 0.00065 0.00000 -0.00375 -0.00363 -0.82104 D31 -2.83164 0.00088 0.00000 -0.00216 -0.00227 -2.83391 D32 -2.93660 0.00054 0.00000 -0.01634 -0.01630 -2.95290 D33 1.18337 0.00070 0.00000 -0.00064 -0.00049 1.18287 D34 -0.83087 0.00093 0.00000 0.00095 0.00087 -0.83000 D35 -0.18713 0.00037 0.00000 0.04558 0.04594 -0.14120 D36 -2.00059 0.00135 0.00000 0.07963 0.07996 -1.92063 D37 1.63504 -0.00005 0.00000 0.04586 0.04604 1.68108 D38 1.63393 0.00026 0.00000 0.03663 0.03669 1.67061 D39 -0.17953 0.00124 0.00000 0.07068 0.07071 -0.10882 D40 -2.82709 -0.00016 0.00000 0.03691 0.03679 -2.79030 D41 -1.96546 0.00154 0.00000 0.05217 0.05227 -1.91319 D42 2.50427 0.00252 0.00000 0.08622 0.08629 2.59056 D43 -0.14329 0.00112 0.00000 0.05245 0.05238 -0.09091 Item Value Threshold Converged? Maximum Force 0.006564 0.000450 NO RMS Force 0.001643 0.000300 NO Maximum Displacement 0.120206 0.001800 NO RMS Displacement 0.030276 0.001200 NO Predicted change in Energy=-1.659042D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.148777 -0.064521 0.102621 2 6 0 0.165645 0.018908 1.447588 3 6 0 1.498871 0.001975 1.871992 4 6 0 2.530233 -0.122043 0.960232 5 6 0 2.171772 1.595217 -0.259846 6 6 0 0.824069 1.685302 -0.560492 7 1 0 0.458922 -0.677707 -0.579611 8 1 0 -1.176222 0.124300 -0.236886 9 1 0 1.720623 0.236009 2.924802 10 1 0 -0.622237 0.252390 2.180213 11 1 0 2.420416 -0.740212 0.056726 12 1 0 3.568211 0.051333 1.274565 13 1 0 0.470668 1.499001 -1.584978 14 1 0 0.177325 2.334224 0.047897 15 1 0 2.886262 1.238307 -1.014711 16 1 0 2.598009 2.235570 0.525520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383747 0.000000 3 C 2.418644 1.399249 0.000000 4 C 2.813521 2.418401 1.382171 0.000000 5 C 2.875945 3.069956 2.745170 2.136836 0.000000 6 C 2.109035 2.691240 3.034127 2.913776 1.383765 7 H 1.100334 2.163520 2.748421 2.640116 2.863964 8 H 1.098436 2.156193 3.408585 3.902767 3.656937 9 H 3.398482 2.155748 1.101070 2.154810 3.491843 10 H 2.154294 1.100914 2.157964 3.400974 3.945068 11 H 2.656956 2.755858 2.166860 1.100235 2.369867 12 H 3.899086 3.407117 2.154420 1.098300 2.586125 13 H 2.382499 3.388240 3.904988 3.653448 2.158468 14 H 2.421428 2.705543 3.242406 3.521616 2.149106 15 H 3.486726 3.866731 3.433138 2.424399 1.098955 16 H 3.607505 3.417630 2.830202 2.398313 1.099332 6 7 8 9 10 6 C 0.000000 7 H 2.391131 0.000000 8 H 2.557853 1.853206 0.000000 9 H 3.879630 3.835059 4.289576 0.000000 10 H 3.414161 3.106543 2.483077 2.458389 0.000000 11 H 2.968568 2.063078 3.710714 3.109434 3.840859 12 H 3.683423 3.692851 4.979905 2.484144 4.291909 13 H 1.099623 2.397698 2.533653 4.847231 4.114017 14 H 1.099780 3.089465 2.607097 3.880832 3.085466 15 H 2.158416 3.122884 4.283667 4.228840 4.846560 16 H 2.151530 3.779443 4.391303 3.244164 4.128074 11 12 13 14 15 11 H 0.000000 12 H 1.851245 0.000000 13 H 3.392754 4.457297 0.000000 14 H 3.805745 4.267835 1.857398 0.000000 15 H 2.297723 2.667349 2.495648 3.109423 0.000000 16 H 3.017712 2.504646 3.085825 2.469326 1.857400 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.329071 -1.400074 0.542565 2 6 0 -1.233806 -0.743375 -0.272886 3 6 0 -1.279565 0.654670 -0.308569 4 6 0 -0.439051 1.410740 0.486598 5 6 0 1.462735 0.722367 -0.202910 6 6 0 1.455935 -0.657925 -0.300641 7 1 0 -0.053889 -0.986166 1.524242 8 1 0 -0.176807 -2.482908 0.438414 9 1 0 -1.889806 1.143140 -1.084041 10 1 0 -1.818497 -1.313142 -1.011473 11 1 0 -0.153294 1.074300 1.494402 12 1 0 -0.348305 2.492653 0.320794 13 1 0 2.045422 -1.266503 0.400294 14 1 0 1.250391 -1.129395 -1.272743 15 1 0 1.973012 1.216997 0.635339 16 1 0 1.348716 1.332611 -1.110177 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3958996 3.8350239 2.4557005 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1787911949 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.112132820138 A.U. after 13 cycles Convg = 0.4947D-08 -V/T = 1.0021 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.60D-01 Max=2.90D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.75D-02 Max=2.74D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.34D-03 Max=3.53D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.55D-04 Max=8.36D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.54D-04 Max=1.77D-03 LinEq1: Iter= 5 NonCon= 51 RMS=2.47D-05 Max=2.30D-04 LinEq1: Iter= 6 NonCon= 51 RMS=6.38D-06 Max=7.43D-05 LinEq1: Iter= 7 NonCon= 51 RMS=1.27D-06 Max=1.40D-05 LinEq1: Iter= 8 NonCon= 17 RMS=2.12D-07 Max=1.87D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.12D-08 Max=1.03D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.68D-09 Max=1.56D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 60.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000386228 0.001412256 0.000956417 2 6 0.001856612 -0.001133087 0.000134160 3 6 -0.001919096 -0.001057796 -0.001489697 4 6 0.000453957 0.001533704 -0.000255503 5 6 -0.000966148 -0.000135689 0.001733850 6 6 0.000966459 -0.001106147 -0.000014353 7 1 0.000086038 0.000917465 -0.001236388 8 1 -0.000433159 -0.000304748 0.000242668 9 1 0.000048364 0.000767083 -0.000074727 10 1 0.000234972 0.000888117 0.000160017 11 1 0.000085936 0.000075123 -0.000348501 12 1 0.000205000 -0.000117484 0.000286536 13 1 -0.000188842 -0.001495896 0.000013246 14 1 -0.000451715 0.000467078 -0.000504484 15 1 -0.000003071 0.000126819 -0.000449870 16 1 0.000410921 -0.000836799 0.000846629 ------------------------------------------------------------------- Cartesian Forces: Max 0.001919096 RMS 0.000826362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001755748 RMS 0.000473441 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.09722 0.00177 0.01120 0.01213 0.01252 Eigenvalues --- 0.01764 0.02004 0.02444 0.02915 0.03108 Eigenvalues --- 0.03295 0.03441 0.03608 0.04590 0.04691 Eigenvalues --- 0.04851 0.05273 0.05395 0.05540 0.06466 Eigenvalues --- 0.06692 0.06763 0.07968 0.09741 0.11474 Eigenvalues --- 0.11611 0.13785 0.16057 0.34653 0.34672 Eigenvalues --- 0.34725 0.34763 0.35576 0.36159 0.36564 Eigenvalues --- 0.36981 0.37221 0.37514 0.46472 0.60645 Eigenvalues --- 0.61010 0.725781000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D42 R12 D40 1 0.59127 0.56689 0.18771 -0.15673 -0.15654 D21 D3 D24 D4 R5 1 0.15414 -0.14810 0.14440 -0.13616 0.13588 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04760 -0.13266 -0.00117 -0.09722 2 R2 -0.28586 0.59127 0.00105 0.00177 3 R3 -0.00194 -0.00784 0.00021 0.01120 4 R4 -0.00274 -0.00163 0.00058 0.01213 5 R5 -0.04458 0.13588 0.00009 0.01252 6 R6 -0.00785 0.00270 -0.00143 0.01764 7 R7 0.04762 -0.13043 0.00086 0.02004 8 R8 -0.00782 0.00202 -0.00030 0.02444 9 R9 -0.22881 0.56689 -0.00038 0.02915 10 R10 -0.00243 -0.00722 0.00011 0.03108 11 R11 -0.00229 -0.00073 0.00033 0.03295 12 R12 0.07005 -0.15673 -0.00004 0.03441 13 R13 0.00681 -0.00440 0.00098 0.03608 14 R14 0.00662 -0.00399 0.00011 0.04590 15 R15 0.00666 -0.00654 -0.00045 0.04691 16 R16 0.00695 -0.00417 0.00029 0.04851 17 A1 -0.08953 -0.03092 0.00024 0.05273 18 A2 -0.01288 0.03422 0.00016 0.05395 19 A3 -0.00951 0.02815 -0.00023 0.05540 20 A4 0.09260 -0.10008 0.00026 0.06466 21 A5 0.14928 -0.02816 -0.00062 0.06692 22 A6 -0.03658 0.00144 0.00057 0.06763 23 A7 -0.02463 0.03629 -0.00206 0.07968 24 A8 -0.00079 0.01061 0.00011 0.09741 25 A9 0.02243 -0.04466 0.00035 0.11474 26 A10 -0.02363 0.02929 0.00025 0.11611 27 A11 0.02289 -0.04074 -0.00227 0.13785 28 A12 -0.00158 0.01323 0.00058 0.16057 29 A13 -0.05646 -0.02798 -0.00010 0.34653 30 A14 -0.01816 0.02903 0.00005 0.34672 31 A15 -0.01001 0.03166 0.00005 0.34725 32 A16 0.08940 -0.10215 0.00006 0.34763 33 A17 0.12882 -0.02627 0.00002 0.35576 34 A18 -0.03342 -0.00046 -0.00011 0.36159 35 A19 0.00227 -0.01171 0.00064 0.36564 36 A20 0.06058 -0.07116 0.00030 0.36981 37 A21 0.09819 -0.08388 0.00001 0.37221 38 A22 -0.02605 0.04860 0.00001 0.37514 39 A23 -0.02803 0.03300 -0.00044 0.46472 40 A24 -0.01299 -0.01416 0.00002 0.60645 41 A25 -0.01527 -0.01113 0.00006 0.61010 42 A26 0.08728 -0.08336 -0.00106 0.72578 43 A27 0.08707 -0.07726 0.000001000.00000 44 A28 -0.02667 0.05050 0.000001000.00000 45 A29 -0.02576 0.03484 0.000001000.00000 46 A30 -0.01617 -0.01275 0.000001000.00000 47 D1 -0.09236 -0.01813 0.000001000.00000 48 D2 -0.11176 -0.00619 0.000001000.00000 49 D3 -0.04052 -0.14810 0.000001000.00000 50 D4 -0.05992 -0.13616 0.000001000.00000 51 D5 -0.21020 0.02648 0.000001000.00000 52 D6 -0.22961 0.03843 0.000001000.00000 53 D7 0.17355 -0.00990 0.000001000.00000 54 D8 0.17725 0.00787 0.000001000.00000 55 D9 0.16774 -0.01112 0.000001000.00000 56 D10 0.17903 -0.02277 0.000001000.00000 57 D11 0.18274 -0.00500 0.000001000.00000 58 D12 0.17322 -0.02400 0.000001000.00000 59 D13 0.17989 0.00104 0.000001000.00000 60 D14 0.18359 0.01882 0.000001000.00000 61 D15 0.17407 -0.00018 0.000001000.00000 62 D16 -0.00435 0.00595 0.000001000.00000 63 D17 -0.02157 0.02020 0.000001000.00000 64 D18 0.01694 -0.01085 0.000001000.00000 65 D19 -0.00027 0.00340 0.000001000.00000 66 D20 0.03908 0.02176 0.000001000.00000 67 D21 -0.02827 0.15414 0.000001000.00000 68 D22 0.15424 -0.01678 0.000001000.00000 69 D23 0.05442 0.01202 0.000001000.00000 70 D24 -0.01293 0.14440 0.000001000.00000 71 D25 0.16958 -0.02652 0.000001000.00000 72 D26 0.03739 0.02143 0.000001000.00000 73 D27 0.03834 0.00297 0.000001000.00000 74 D28 0.04884 0.01936 0.000001000.00000 75 D29 0.03210 0.02933 0.000001000.00000 76 D30 0.03304 0.01087 0.000001000.00000 77 D31 0.04355 0.02727 0.000001000.00000 78 D32 0.02316 0.00666 0.000001000.00000 79 D33 0.02411 -0.01180 0.000001000.00000 80 D34 0.03461 0.00459 0.000001000.00000 81 D35 -0.12743 0.00351 0.000001000.00000 82 D36 -0.21378 0.09129 0.000001000.00000 83 D37 -0.04152 -0.08326 0.000001000.00000 84 D38 -0.06245 -0.06977 0.000001000.00000 85 D39 -0.14881 0.01801 0.000001000.00000 86 D40 0.02345 -0.15654 0.000001000.00000 87 D41 -0.23795 0.09993 0.000001000.00000 88 D42 -0.32430 0.18771 0.000001000.00000 89 D43 -0.15204 0.01316 0.000001000.00000 RFO step: Lambda0=1.410774352D-05 Lambda=-7.65391065D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.700 Iteration 1 RMS(Cart)= 0.03171043 RMS(Int)= 0.00055971 Iteration 2 RMS(Cart)= 0.00067431 RMS(Int)= 0.00018314 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00018314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61490 -0.00012 0.00000 -0.00230 -0.00217 2.61274 R2 3.98550 -0.00155 0.00000 0.00866 0.00859 3.99409 R3 2.07933 0.00030 0.00000 0.00071 0.00071 2.08004 R4 2.07574 0.00028 0.00000 0.00054 0.00054 2.07628 R5 2.64420 -0.00138 0.00000 -0.00236 -0.00225 2.64194 R6 2.08043 0.00013 0.00000 0.00109 0.00109 2.08152 R7 2.61192 -0.00020 0.00000 -0.00056 -0.00058 2.61134 R8 2.08072 0.00010 0.00000 0.00105 0.00105 2.08177 R9 4.03803 -0.00176 0.00000 -0.01947 -0.01948 4.01856 R10 2.07914 0.00024 0.00000 0.00061 0.00061 2.07975 R11 2.07549 0.00026 0.00000 0.00079 0.00079 2.07628 R12 2.61494 -0.00026 0.00000 -0.00110 -0.00121 2.61373 R13 2.07672 0.00027 0.00000 0.00154 0.00154 2.07826 R14 2.07744 0.00028 0.00000 0.00036 0.00036 2.07780 R15 2.07799 0.00030 0.00000 0.00086 0.00086 2.07885 R16 2.07828 0.00026 0.00000 -0.00011 -0.00011 2.07817 A1 1.72214 -0.00057 0.00000 0.00557 0.00512 1.72726 A2 2.10686 0.00026 0.00000 0.00555 0.00562 2.11248 A3 2.09739 0.00021 0.00000 -0.00117 -0.00120 2.09619 A4 1.58345 -0.00060 0.00000 -0.01967 -0.01963 1.56382 A5 1.76365 0.00057 0.00000 0.00695 0.00726 1.77091 A6 2.00507 -0.00023 0.00000 -0.00168 -0.00169 2.00338 A7 2.10666 0.00033 0.00000 0.00483 0.00484 2.11150 A8 2.09092 0.00007 0.00000 -0.00142 -0.00145 2.08948 A9 2.07444 -0.00044 0.00000 -0.00500 -0.00506 2.06938 A10 2.10829 0.00088 0.00000 0.00514 0.00499 2.11328 A11 2.07069 -0.00042 0.00000 -0.00310 -0.00308 2.06761 A12 2.09386 -0.00050 0.00000 -0.00399 -0.00396 2.08990 A13 1.75114 -0.00079 0.00000 -0.00924 -0.00949 1.74164 A14 2.11489 -0.00011 0.00000 0.00142 0.00139 2.11628 A15 2.09699 0.00024 0.00000 -0.00233 -0.00224 2.09475 A16 1.53670 0.00022 0.00000 0.00764 0.00762 1.54431 A17 1.76715 0.00038 0.00000 0.00398 0.00417 1.77131 A18 2.00209 -0.00005 0.00000 0.00042 0.00038 2.00247 A19 1.91745 0.00030 0.00000 0.00448 0.00367 1.92112 A20 1.59293 -0.00018 0.00000 -0.00999 -0.00977 1.58316 A21 1.56597 -0.00047 0.00000 0.00655 0.00694 1.57291 A22 2.10031 -0.00007 0.00000 -0.00493 -0.00482 2.09550 A23 2.08853 0.00024 0.00000 0.00486 0.00483 2.09336 A24 2.01287 -0.00003 0.00000 -0.00042 -0.00043 2.01244 A25 1.90385 0.00041 0.00000 0.00857 0.00772 1.91157 A26 1.57491 -0.00060 0.00000 -0.00472 -0.00426 1.57066 A27 1.61517 -0.00021 0.00000 -0.01364 -0.01340 1.60177 A28 2.09948 0.00046 0.00000 -0.00261 -0.00260 2.09688 A29 2.08399 -0.00024 0.00000 0.00614 0.00629 2.09028 A30 2.01127 -0.00006 0.00000 0.00037 0.00026 2.01152 D1 -1.06600 0.00035 0.00000 0.01133 0.01163 -1.05437 D2 1.91375 -0.00001 0.00000 -0.00054 -0.00040 1.91335 D3 0.61049 -0.00065 0.00000 -0.00733 -0.00727 0.60322 D4 -2.69295 -0.00101 0.00000 -0.01920 -0.01929 -2.71224 D5 -2.95507 -0.00003 0.00000 -0.00035 -0.00013 -2.95520 D6 0.02468 -0.00040 0.00000 -0.01223 -0.01216 0.01252 D7 1.03389 -0.00071 0.00000 -0.06309 -0.06304 0.97086 D8 -3.11380 -0.00037 0.00000 -0.06594 -0.06590 3.10349 D9 -1.10187 -0.00047 0.00000 -0.06616 -0.06609 -1.16795 D10 -1.08215 -0.00080 0.00000 -0.06567 -0.06565 -1.14780 D11 1.05334 -0.00046 0.00000 -0.06852 -0.06851 0.98483 D12 3.06528 -0.00056 0.00000 -0.06874 -0.06870 2.99657 D13 -3.09877 -0.00049 0.00000 -0.06032 -0.06028 3.12413 D14 -0.96328 -0.00015 0.00000 -0.06317 -0.06314 -1.02643 D15 1.04865 -0.00025 0.00000 -0.06339 -0.06333 0.98532 D16 -0.02001 -0.00010 0.00000 0.00922 0.00921 -0.01080 D17 2.96752 -0.00038 0.00000 -0.00554 -0.00567 2.96185 D18 -3.00127 0.00021 0.00000 0.02067 0.02079 -2.98048 D19 -0.01373 -0.00006 0.00000 0.00590 0.00591 -0.00782 D20 1.03066 -0.00007 0.00000 0.00582 0.00557 1.03623 D21 -0.60999 0.00019 0.00000 0.00214 0.00208 -0.60791 D22 2.94330 -0.00004 0.00000 0.00347 0.00334 2.94664 D23 -1.95485 0.00020 0.00000 0.02069 0.02055 -1.93430 D24 2.68769 0.00046 0.00000 0.01701 0.01706 2.70474 D25 -0.04221 0.00023 0.00000 0.01834 0.01832 -0.02389 D26 -0.79158 0.00023 0.00000 -0.05324 -0.05316 -0.84473 D27 -2.93899 0.00030 0.00000 -0.04456 -0.04449 -2.98348 D28 1.33132 0.00035 0.00000 -0.04424 -0.04412 1.28720 D29 1.32637 0.00010 0.00000 -0.05098 -0.05099 1.27538 D30 -0.82104 0.00018 0.00000 -0.04230 -0.04232 -0.86336 D31 -2.83391 0.00023 0.00000 -0.04198 -0.04195 -2.87587 D32 -2.95290 0.00012 0.00000 -0.04879 -0.04877 -3.00167 D33 1.18287 0.00019 0.00000 -0.04011 -0.04011 1.14277 D34 -0.83000 0.00024 0.00000 -0.03978 -0.03974 -0.86974 D35 -0.14120 0.00029 0.00000 0.06733 0.06756 -0.07364 D36 -1.92063 0.00055 0.00000 0.06875 0.06898 -1.85166 D37 1.68108 0.00018 0.00000 0.05908 0.05910 1.74018 D38 1.67061 0.00023 0.00000 0.05522 0.05523 1.72585 D39 -0.10882 0.00049 0.00000 0.05664 0.05665 -0.05217 D40 -2.79030 0.00012 0.00000 0.04697 0.04678 -2.74352 D41 -1.91319 0.00057 0.00000 0.05386 0.05405 -1.85914 D42 2.59056 0.00083 0.00000 0.05528 0.05547 2.64603 D43 -0.09091 0.00046 0.00000 0.04560 0.04560 -0.04532 Item Value Threshold Converged? Maximum Force 0.001756 0.000450 NO RMS Force 0.000473 0.000300 NO Maximum Displacement 0.114563 0.001800 NO RMS Displacement 0.031681 0.001200 NO Predicted change in Energy=-3.761992D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.164691 -0.058316 0.114254 2 6 0 0.171123 0.020755 1.453119 3 6 0 1.507539 -0.007301 1.862717 4 6 0 2.532864 -0.127558 0.944137 5 6 0 2.168784 1.605595 -0.233044 6 6 0 0.831011 1.672813 -0.577841 7 1 0 0.427602 -0.668890 -0.584284 8 1 0 -1.196344 0.139670 -0.207749 9 1 0 1.739852 0.229760 2.913149 10 1 0 -0.602378 0.271333 2.196216 11 1 0 2.415610 -0.734769 0.033767 12 1 0 3.573357 0.035208 1.257291 13 1 0 0.513387 1.444275 -1.605976 14 1 0 0.153921 2.329762 -0.012727 15 1 0 2.912557 1.275901 -0.973043 16 1 0 2.559598 2.239816 0.575646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382601 0.000000 3 C 2.419933 1.398057 0.000000 4 C 2.823173 2.420513 1.381863 0.000000 5 C 2.886922 3.057043 2.725966 2.126530 0.000000 6 C 2.113581 2.699916 3.039209 2.907586 1.383127 7 H 1.100712 2.166196 2.755318 2.657299 2.885891 8 H 1.098722 2.154667 3.408725 3.912191 3.670648 9 H 3.397659 2.153202 1.101624 2.152570 3.460554 10 H 2.152859 1.101492 2.154206 3.399494 3.919298 11 H 2.668711 2.760995 2.167685 1.100557 2.368420 12 H 3.910024 3.407896 2.153127 1.098719 2.580705 13 H 2.382595 3.391404 3.889375 3.612758 2.156689 14 H 2.412582 2.735054 3.288075 3.551532 2.152354 15 H 3.525876 3.870027 3.414998 2.406125 1.099770 16 H 3.593890 3.376241 2.795159 2.396030 1.099523 6 7 8 9 10 6 C 0.000000 7 H 2.376206 0.000000 8 H 2.568592 1.852767 0.000000 9 H 3.885280 3.842084 4.285949 0.000000 10 H 3.422593 3.110636 2.479753 2.449849 0.000000 11 H 2.946433 2.082907 3.724135 3.110917 3.846644 12 H 3.683737 3.712537 4.990721 2.478197 4.286502 13 H 1.100080 2.348762 2.565192 4.837536 4.132479 14 H 1.099721 3.064881 2.580262 3.935218 3.112643 15 H 2.155587 3.179362 4.331253 4.191913 4.838194 16 H 2.154075 3.788326 4.373948 3.190020 4.061929 11 12 13 14 15 11 H 0.000000 12 H 1.852095 0.000000 13 H 3.324973 4.421220 0.000000 14 H 3.809035 4.309347 1.857887 0.000000 15 H 2.302914 2.636354 2.486960 3.105302 0.000000 16 H 3.026966 2.520445 3.095051 2.478216 1.857996 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.351269 -1.409423 0.527802 2 6 0 -1.241709 -0.725503 -0.279016 3 6 0 -1.268918 0.672168 -0.297413 4 6 0 -0.416274 1.412852 0.498785 5 6 0 1.455835 0.711856 -0.226432 6 6 0 1.457643 -0.670319 -0.277672 7 1 0 -0.063104 -1.016940 1.514962 8 1 0 -0.217810 -2.493204 0.406152 9 1 0 -1.867276 1.175515 -1.073418 10 1 0 -1.824955 -1.273678 -1.035728 11 1 0 -0.125001 1.065003 1.501474 12 1 0 -0.319978 2.496060 0.342028 13 1 0 2.025161 -1.249909 0.465412 14 1 0 1.279926 -1.181373 -1.235079 15 1 0 1.981572 1.233722 0.586434 16 1 0 1.319619 1.295015 -1.148561 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3829329 3.8519210 2.4554019 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1997228260 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111756252186 A.U. after 13 cycles Convg = 0.6352D-08 -V/T = 1.0021 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.36D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.78D-02 Max=2.71D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.37D-03 Max=3.54D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.57D-04 Max=8.05D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.49D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=2.13D-05 Max=1.29D-04 LinEq1: Iter= 6 NonCon= 51 RMS=3.77D-06 Max=3.62D-05 LinEq1: Iter= 7 NonCon= 51 RMS=8.37D-07 Max=1.02D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.66D-07 Max=1.78D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.02D-08 Max=1.12D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.63D-09 Max=1.69D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 60.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000111527 0.000495178 0.000345278 2 6 0.000645072 -0.000421963 0.000035238 3 6 -0.000681157 -0.000325673 -0.000405851 4 6 0.000197679 0.000515873 -0.000176383 5 6 -0.000174999 0.000016871 0.000655767 6 6 0.000211799 -0.000451808 -0.000083350 7 1 -0.000047855 0.000284045 -0.000419325 8 1 -0.000148645 -0.000072808 0.000144279 9 1 0.000010418 0.000246588 -0.000030106 10 1 0.000079444 0.000279247 0.000042762 11 1 -0.000011144 0.000011927 -0.000097347 12 1 0.000076095 -0.000074312 0.000058289 13 1 -0.000002730 -0.000543715 0.000018655 14 1 -0.000160904 0.000192614 -0.000252620 15 1 0.000043398 0.000132418 -0.000146414 16 1 0.000075057 -0.000284483 0.000311126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681157 RMS 0.000284555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000555099 RMS 0.000157225 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.09643 0.00175 0.01119 0.01198 0.01229 Eigenvalues --- 0.01771 0.02017 0.02446 0.02940 0.03099 Eigenvalues --- 0.03315 0.03446 0.03598 0.04558 0.04693 Eigenvalues --- 0.04854 0.05279 0.05380 0.05532 0.06485 Eigenvalues --- 0.06687 0.06760 0.08056 0.09937 0.11535 Eigenvalues --- 0.11644 0.13542 0.15955 0.34604 0.34626 Eigenvalues --- 0.34678 0.34705 0.35498 0.36086 0.36523 Eigenvalues --- 0.36938 0.37170 0.37461 0.46729 0.60845 Eigenvalues --- 0.61130 0.726771000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D42 D40 R12 1 0.58423 0.57252 0.18232 -0.16596 -0.15658 D21 D3 D24 D4 R5 1 0.15365 -0.15046 0.14253 -0.13838 0.13513 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04778 -0.13124 -0.00041 -0.09643 2 R2 -0.28445 0.58423 0.00054 0.00175 3 R3 -0.00178 -0.00788 0.00006 0.01119 4 R4 -0.00262 -0.00132 -0.00022 0.01198 5 R5 -0.04567 0.13513 -0.00002 0.01229 6 R6 -0.00765 0.00263 -0.00047 0.01771 7 R7 0.04584 -0.13024 0.00026 0.02017 8 R8 -0.00763 0.00230 -0.00010 0.02446 9 R9 -0.23002 0.57252 -0.00012 0.02940 10 R10 -0.00227 -0.00751 0.00001 0.03099 11 R11 -0.00216 -0.00096 0.00013 0.03315 12 R12 0.07043 -0.15658 -0.00002 0.03446 13 R13 0.00727 -0.00509 0.00032 0.03598 14 R14 0.00698 -0.00422 0.00007 0.04558 15 R15 0.00707 -0.00621 -0.00015 0.04693 16 R16 0.00727 -0.00415 0.00009 0.04854 17 A1 -0.09032 -0.03030 0.00007 0.05279 18 A2 -0.01244 0.03208 0.00006 0.05380 19 A3 -0.00982 0.02917 0.00007 0.05532 20 A4 0.09089 -0.10138 -0.00001 0.06485 21 A5 0.15189 -0.02646 -0.00016 0.06687 22 A6 -0.03554 0.00090 -0.00022 0.06760 23 A7 -0.02565 0.03586 -0.00062 0.08056 24 A8 -0.00041 0.01054 -0.00006 0.09937 25 A9 0.02252 -0.04395 0.00010 0.11535 26 A10 -0.02695 0.03230 -0.00009 0.11644 27 A11 0.02435 -0.04197 -0.00072 0.13542 28 A12 -0.00036 0.01189 0.00018 0.15955 29 A13 -0.06129 -0.02918 -0.00003 0.34604 30 A14 -0.01801 0.02948 0.00001 0.34626 31 A15 -0.00832 0.03131 0.00001 0.34678 32 A16 0.09076 -0.10207 -0.00002 0.34705 33 A17 0.13182 -0.02577 0.00002 0.35498 34 A18 -0.03520 0.00005 0.00004 0.36086 35 A19 0.00336 -0.01111 0.00017 0.36523 36 A20 0.05897 -0.07574 0.00008 0.36938 37 A21 0.09903 -0.08316 0.00000 0.37170 38 A22 -0.02570 0.04992 0.00000 0.37461 39 A23 -0.02870 0.03354 -0.00023 0.46729 40 A24 -0.01307 -0.01452 0.00004 0.60845 41 A25 -0.01241 -0.01115 -0.00007 0.61130 42 A26 0.08625 -0.08183 -0.00028 0.72677 43 A27 0.08485 -0.07910 0.000001000.00000 44 A28 -0.02721 0.05064 0.000001000.00000 45 A29 -0.02494 0.03420 0.000001000.00000 46 A30 -0.01488 -0.01380 0.000001000.00000 47 D1 -0.09910 -0.01827 0.000001000.00000 48 D2 -0.12065 -0.00619 0.000001000.00000 49 D3 -0.04973 -0.15046 0.000001000.00000 50 D4 -0.07128 -0.13838 0.000001000.00000 51 D5 -0.21942 0.02335 0.000001000.00000 52 D6 -0.24096 0.03543 0.000001000.00000 53 D7 0.17383 -0.01388 0.000001000.00000 54 D8 0.17769 0.00426 0.000001000.00000 55 D9 0.16699 -0.01350 0.000001000.00000 56 D10 0.17802 -0.02550 0.000001000.00000 57 D11 0.18188 -0.00736 0.000001000.00000 58 D12 0.17118 -0.02512 0.000001000.00000 59 D13 0.18098 -0.00170 0.000001000.00000 60 D14 0.18485 0.01644 0.000001000.00000 61 D15 0.17414 -0.00131 0.000001000.00000 62 D16 -0.00335 0.00247 0.000001000.00000 63 D17 -0.02327 0.01849 0.000001000.00000 64 D18 0.02011 -0.01466 0.000001000.00000 65 D19 0.00020 0.00135 0.000001000.00000 66 D20 0.04859 0.02050 0.000001000.00000 67 D21 -0.01740 0.15365 0.000001000.00000 68 D22 0.16465 -0.01843 0.000001000.00000 69 D23 0.06645 0.00938 0.000001000.00000 70 D24 0.00046 0.14253 0.000001000.00000 71 D25 0.18251 -0.02955 0.000001000.00000 72 D26 0.02453 0.02014 0.000001000.00000 73 D27 0.02576 0.00175 0.000001000.00000 74 D28 0.03690 0.01811 0.000001000.00000 75 D29 0.01852 0.02897 0.000001000.00000 76 D30 0.01975 0.01057 0.000001000.00000 77 D31 0.03089 0.02694 0.000001000.00000 78 D32 0.01036 0.00572 0.000001000.00000 79 D33 0.01160 -0.01268 0.000001000.00000 80 D34 0.02274 0.00369 0.000001000.00000 81 D35 -0.11827 0.00156 0.000001000.00000 82 D36 -0.20494 0.08706 0.000001000.00000 83 D37 -0.03253 -0.08821 0.000001000.00000 84 D38 -0.05463 -0.07619 0.000001000.00000 85 D39 -0.14129 0.00932 0.000001000.00000 86 D40 0.03112 -0.16596 0.000001000.00000 87 D41 -0.23071 0.09681 0.000001000.00000 88 D42 -0.31738 0.18232 0.000001000.00000 89 D43 -0.14497 0.00705 0.000001000.00000 RFO step: Lambda0=1.757320192D-06 Lambda=-1.87326173D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03035876 RMS(Int)= 0.00050142 Iteration 2 RMS(Cart)= 0.00061853 RMS(Int)= 0.00016570 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61274 -0.00006 0.00000 -0.00136 -0.00127 2.61147 R2 3.99409 -0.00047 0.00000 0.00945 0.00940 4.00348 R3 2.08004 0.00008 0.00000 0.00014 0.00014 2.08018 R4 2.07628 0.00008 0.00000 0.00029 0.00029 2.07658 R5 2.64194 -0.00047 0.00000 -0.00111 -0.00100 2.64095 R6 2.08152 0.00004 0.00000 0.00063 0.00063 2.08215 R7 2.61134 0.00002 0.00000 -0.00004 -0.00002 2.61132 R8 2.08177 0.00003 0.00000 0.00042 0.00042 2.08219 R9 4.01856 -0.00056 0.00000 -0.01305 -0.01307 4.00549 R10 2.07975 0.00008 0.00000 0.00037 0.00037 2.08012 R11 2.07628 0.00008 0.00000 0.00032 0.00032 2.07660 R12 2.61373 0.00005 0.00000 -0.00038 -0.00049 2.61324 R13 2.07826 0.00009 0.00000 0.00082 0.00082 2.07909 R14 2.07780 0.00009 0.00000 0.00021 0.00021 2.07801 R15 2.07885 0.00010 0.00000 0.00029 0.00029 2.07914 R16 2.07817 0.00008 0.00000 -0.00015 -0.00015 2.07803 A1 1.72726 -0.00016 0.00000 0.00592 0.00555 1.73281 A2 2.11248 0.00007 0.00000 0.00343 0.00347 2.11594 A3 2.09619 0.00006 0.00000 -0.00156 -0.00154 2.09465 A4 1.56382 -0.00019 0.00000 -0.01188 -0.01185 1.55197 A5 1.77091 0.00019 0.00000 0.00272 0.00297 1.77389 A6 2.00338 -0.00007 0.00000 -0.00072 -0.00074 2.00264 A7 2.11150 0.00011 0.00000 0.00330 0.00325 2.11475 A8 2.08948 0.00002 0.00000 -0.00115 -0.00113 2.08835 A9 2.06938 -0.00014 0.00000 -0.00288 -0.00288 2.06650 A10 2.11328 0.00029 0.00000 0.00188 0.00175 2.11504 A11 2.06761 -0.00014 0.00000 -0.00128 -0.00125 2.06636 A12 2.08990 -0.00016 0.00000 -0.00172 -0.00166 2.08824 A13 1.74164 -0.00023 0.00000 -0.00714 -0.00741 1.73423 A14 2.11628 -0.00004 0.00000 0.00001 -0.00001 2.11627 A15 2.09475 0.00008 0.00000 -0.00050 -0.00042 2.09433 A16 1.54431 0.00008 0.00000 0.00635 0.00636 1.55067 A17 1.77131 0.00011 0.00000 0.00222 0.00242 1.77373 A18 2.00247 -0.00002 0.00000 0.00018 0.00015 2.00262 A19 1.92112 0.00004 0.00000 -0.00082 -0.00160 1.91952 A20 1.58316 -0.00004 0.00000 -0.00866 -0.00841 1.57475 A21 1.57291 -0.00010 0.00000 0.01091 0.01127 1.58418 A22 2.09550 -0.00001 0.00000 -0.00148 -0.00141 2.09409 A23 2.09336 0.00007 0.00000 0.00131 0.00132 2.09468 A24 2.01244 -0.00001 0.00000 -0.00041 -0.00042 2.01202 A25 1.91157 0.00016 0.00000 0.00729 0.00649 1.91806 A26 1.57066 -0.00018 0.00000 0.00196 0.00234 1.57299 A27 1.60177 -0.00009 0.00000 -0.01440 -0.01411 1.58765 A28 2.09688 0.00014 0.00000 -0.00244 -0.00241 2.09447 A29 2.09028 -0.00008 0.00000 0.00397 0.00406 2.09434 A30 2.01152 -0.00002 0.00000 0.00042 0.00038 2.01190 D1 -1.05437 0.00013 0.00000 0.00975 0.00999 -1.04438 D2 1.91335 0.00001 0.00000 0.00454 0.00466 1.91801 D3 0.60322 -0.00018 0.00000 0.00004 0.00008 0.60331 D4 -2.71224 -0.00029 0.00000 -0.00517 -0.00524 -2.71748 D5 -2.95520 -0.00001 0.00000 0.00307 0.00324 -2.95196 D6 0.01252 -0.00013 0.00000 -0.00213 -0.00208 0.01044 D7 0.97086 -0.00028 0.00000 -0.05917 -0.05919 0.91167 D8 3.10349 -0.00016 0.00000 -0.05937 -0.05935 3.04414 D9 -1.16795 -0.00019 0.00000 -0.05908 -0.05908 -1.22704 D10 -1.14780 -0.00030 0.00000 -0.06103 -0.06104 -1.20884 D11 0.98483 -0.00019 0.00000 -0.06123 -0.06119 0.92363 D12 2.99657 -0.00021 0.00000 -0.06095 -0.06093 2.93564 D13 3.12413 -0.00021 0.00000 -0.05791 -0.05792 3.06621 D14 -1.02643 -0.00009 0.00000 -0.05811 -0.05808 -1.08450 D15 0.98532 -0.00012 0.00000 -0.05782 -0.05781 0.92751 D16 -0.01080 -0.00001 0.00000 0.00967 0.00966 -0.00114 D17 2.96185 -0.00011 0.00000 0.00193 0.00183 2.96368 D18 -2.98048 0.00009 0.00000 0.01466 0.01476 -2.96572 D19 -0.00782 -0.00001 0.00000 0.00692 0.00692 -0.00090 D20 1.03623 -0.00001 0.00000 0.00648 0.00627 1.04249 D21 -0.60791 0.00005 0.00000 0.00335 0.00331 -0.60460 D22 2.94664 0.00000 0.00000 0.00419 0.00406 2.95070 D23 -1.93430 0.00008 0.00000 0.01427 0.01415 -1.92015 D24 2.70474 0.00014 0.00000 0.01114 0.01120 2.71594 D25 -0.02389 0.00009 0.00000 0.01198 0.01195 -0.01194 D26 -0.84473 0.00005 0.00000 -0.05393 -0.05385 -0.89858 D27 -2.98348 0.00007 0.00000 -0.04829 -0.04825 -3.03173 D28 1.28720 0.00009 0.00000 -0.04797 -0.04788 1.23932 D29 1.27538 0.00001 0.00000 -0.05327 -0.05325 1.22213 D30 -0.86336 0.00003 0.00000 -0.04762 -0.04766 -0.91102 D31 -2.87587 0.00004 0.00000 -0.04730 -0.04728 -2.92315 D32 -3.00167 0.00001 0.00000 -0.05159 -0.05156 -3.05323 D33 1.14277 0.00003 0.00000 -0.04595 -0.04597 1.09680 D34 -0.86974 0.00005 0.00000 -0.04563 -0.04559 -0.91533 D35 -0.07364 0.00017 0.00000 0.06591 0.06601 -0.00763 D36 -1.85166 0.00021 0.00000 0.05977 0.05992 -1.79174 D37 1.74018 0.00011 0.00000 0.05474 0.05469 1.79487 D38 1.72585 0.00013 0.00000 0.05367 0.05363 1.77947 D39 -0.05217 0.00018 0.00000 0.04752 0.04754 -0.00463 D40 -2.74352 0.00008 0.00000 0.04249 0.04231 -2.70121 D41 -1.85914 0.00024 0.00000 0.05209 0.05223 -1.80691 D42 2.64603 0.00028 0.00000 0.04594 0.04614 2.69217 D43 -0.04532 0.00018 0.00000 0.04091 0.04091 -0.00441 Item Value Threshold Converged? Maximum Force 0.000555 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.110860 0.001800 NO RMS Displacement 0.030338 0.001200 NO Predicted change in Energy=-1.002797D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177618 -0.052576 0.126126 2 6 0 0.176125 0.024009 1.459817 3 6 0 1.515713 -0.014883 1.856154 4 6 0 2.533164 -0.132606 0.928551 5 6 0 2.166170 1.617297 -0.209834 6 6 0 0.838997 1.660125 -0.595965 7 1 0 0.397951 -0.667430 -0.582679 8 1 0 -1.211528 0.157364 -0.181264 9 1 0 1.758812 0.219281 2.905028 10 1 0 -0.585435 0.286473 2.211587 11 1 0 2.404438 -0.728855 0.012268 12 1 0 3.577264 0.018251 1.236216 13 1 0 0.556934 1.396201 -1.626157 14 1 0 0.134897 2.322155 -0.071392 15 1 0 2.939356 1.315037 -0.931826 16 1 0 2.518554 2.248212 0.619001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381930 0.000000 3 C 2.421112 1.397530 0.000000 4 C 2.828185 2.421241 1.381852 0.000000 5 C 2.897358 3.047389 2.712086 2.119614 0.000000 6 C 2.118553 2.709708 3.045732 2.899696 1.382866 7 H 1.100786 2.167737 2.760999 2.670017 2.913003 8 H 1.098878 2.153256 3.408604 3.916438 3.679818 9 H 3.397935 2.152130 1.101847 2.151722 3.438423 10 H 2.151840 1.101825 2.152201 3.398157 3.899449 11 H 2.671579 2.761808 2.167834 1.100753 2.368656 12 H 3.916179 3.408486 2.153001 1.098890 2.576664 13 H 2.389356 3.398701 3.877745 3.573412 2.155109 14 H 2.403336 2.761843 3.329239 3.574552 2.154544 15 H 3.564429 3.875843 3.401217 2.392000 1.100205 16 H 3.578533 3.337818 2.767280 2.400902 1.099634 6 7 8 9 10 6 C 0.000000 7 H 2.369010 0.000000 8 H 2.575833 1.852523 0.000000 9 H 3.896029 3.847376 4.283918 0.000000 10 H 3.434862 3.112058 2.476772 2.445581 0.000000 11 H 2.920236 2.093735 3.728009 3.111890 3.848018 12 H 3.681134 3.726469 4.996111 2.476311 4.283848 13 H 1.100232 2.317908 2.598055 4.833352 4.155092 14 H 1.099644 3.044377 2.551715 3.989769 3.142431 15 H 2.154854 3.242039 4.374172 4.161228 4.833544 16 H 2.154740 3.800258 4.350354 3.149554 4.002438 11 12 13 14 15 11 H 0.000000 12 H 1.852495 0.000000 13 H 3.257848 4.383414 0.000000 14 H 3.803483 4.343697 1.858172 0.000000 15 H 2.314075 2.605569 2.482864 3.101552 0.000000 16 H 3.040407 2.544513 3.100744 2.482727 1.858213 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379696 -1.414075 0.514009 2 6 0 -1.253198 -0.702097 -0.285874 3 6 0 -1.256587 0.695428 -0.287767 4 6 0 -0.387671 1.414097 0.510990 5 6 0 1.455227 0.694213 -0.249444 6 6 0 1.456298 -0.688642 -0.254845 7 1 0 -0.085590 -1.044214 1.508209 8 1 0 -0.265658 -2.498053 0.374292 9 1 0 -1.845282 1.216919 -1.059487 10 1 0 -1.839988 -1.228653 -1.055572 11 1 0 -0.093588 1.049506 1.507106 12 1 0 -0.278311 2.498037 0.367207 13 1 0 2.003397 -1.241447 0.523358 14 1 0 1.299288 -1.234863 -1.196232 15 1 0 1.997958 1.241380 0.535734 16 1 0 1.301537 1.247846 -1.187029 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765104 3.8589967 2.4547168 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2038003165 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111655593990 A.U. after 13 cycles Convg = 0.8116D-08 -V/T = 1.0021 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.93D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.38D-03 Max=3.76D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.60D-04 Max=8.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.98D-05 Max=9.13D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.39D-06 Max=1.06D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.43D-07 Max=1.53D-06 LinEq1: Iter= 8 NonCon= 15 RMS=4.77D-08 Max=4.85D-07 LinEq1: Iter= 9 NonCon= 0 RMS=9.59D-09 Max=9.81D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000007766 0.000049476 0.000027875 2 6 0.000066580 -0.000027183 0.000008497 3 6 -0.000083301 -0.000005582 -0.000000418 4 6 0.000017947 0.000035616 -0.000031747 5 6 0.000105017 0.000014525 0.000055129 6 6 -0.000088089 -0.000055308 -0.000050874 7 1 -0.000024352 -0.000003425 -0.000008814 8 1 -0.000006310 -0.000000274 0.000023117 9 1 -0.000002885 -0.000003058 -0.000006065 10 1 0.000002661 -0.000004719 -0.000003911 11 1 -0.000005137 -0.000006920 0.000003108 12 1 0.000000874 -0.000012691 -0.000001179 13 1 0.000011691 -0.000016222 -0.000002929 14 1 -0.000005883 0.000015460 -0.000020090 15 1 0.000011546 0.000025260 -0.000004771 16 1 -0.000008126 -0.000004953 0.000013072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105017 RMS 0.000032122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000102525 RMS 0.000016738 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.09600 0.00174 0.01117 0.01187 0.01221 Eigenvalues --- 0.01774 0.02022 0.02446 0.02949 0.03092 Eigenvalues --- 0.03323 0.03447 0.03591 0.04542 0.04690 Eigenvalues --- 0.04858 0.05281 0.05370 0.05528 0.06491 Eigenvalues --- 0.06681 0.06758 0.08097 0.10016 0.11565 Eigenvalues --- 0.11659 0.13422 0.15905 0.34582 0.34605 Eigenvalues --- 0.34658 0.34681 0.35459 0.36051 0.36505 Eigenvalues --- 0.36919 0.37147 0.37438 0.46847 0.60916 Eigenvalues --- 0.61206 0.727081000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D42 D40 R12 1 0.57850 0.57751 0.17588 -0.17417 -0.15643 D21 D3 D24 D4 R5 1 0.15266 -0.15230 0.14075 -0.14033 0.13476 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04815 -0.13036 -0.00004 -0.09600 2 R2 -0.28296 0.57850 0.00006 0.00174 3 R3 -0.00168 -0.00778 0.00000 0.01117 4 R4 -0.00252 -0.00112 -0.00002 0.01187 5 R5 -0.04668 0.13476 0.00000 0.01221 6 R6 -0.00750 0.00253 0.00000 0.01774 7 R7 0.04413 -0.13029 0.00000 0.02022 8 R8 -0.00749 0.00250 0.00000 0.02446 9 R9 -0.23106 0.57751 0.00000 0.02949 10 R10 -0.00214 -0.00774 -0.00001 0.03092 11 R11 -0.00206 -0.00110 0.00001 0.03323 12 R12 0.07081 -0.15643 0.00000 0.03447 13 R13 0.00765 -0.00567 0.00003 0.03591 14 R14 0.00730 -0.00424 0.00001 0.04542 15 R15 0.00741 -0.00578 0.00000 0.04690 16 R16 0.00755 -0.00420 0.00001 0.04858 17 A1 -0.09067 -0.02990 0.00000 0.05281 18 A2 -0.01198 0.03053 -0.00001 0.05370 19 A3 -0.01049 0.03025 0.00001 0.05528 20 A4 0.08960 -0.10196 -0.00002 0.06491 21 A5 0.15395 -0.02560 -0.00003 0.06681 22 A6 -0.03493 0.00051 0.00000 0.06758 23 A7 -0.02637 0.03490 0.00001 0.08097 24 A8 -0.00018 0.01080 -0.00002 0.10016 25 A9 0.02265 -0.04319 -0.00001 0.11565 26 A10 -0.03028 0.03453 -0.00001 0.11659 27 A11 0.02588 -0.04299 0.00000 0.13422 28 A12 0.00096 0.01095 0.00001 0.15905 29 A13 -0.06569 -0.02988 0.00000 0.34582 30 A14 -0.01806 0.03029 0.00000 0.34605 31 A15 -0.00670 0.03052 0.00000 0.34658 32 A16 0.09209 -0.10199 0.00000 0.34681 33 A17 0.13452 -0.02555 0.00001 0.35459 34 A18 -0.03668 0.00044 0.00001 0.36051 35 A19 0.00375 -0.01094 -0.00002 0.36505 36 A20 0.05726 -0.07917 -0.00001 0.36919 37 A21 0.10076 -0.08166 0.00000 0.37147 38 A22 -0.02498 0.05061 0.00000 0.37438 39 A23 -0.02947 0.03382 -0.00009 0.46847 40 A24 -0.01347 -0.01450 0.00008 0.60916 41 A25 -0.00992 -0.01106 -0.00004 0.61206 42 A26 0.08620 -0.07971 0.00000 0.72708 43 A27 0.08243 -0.08111 0.000001000.00000 44 A28 -0.02806 0.05063 0.000001000.00000 45 A29 -0.02415 0.03384 0.000001000.00000 46 A30 -0.01412 -0.01443 0.000001000.00000 47 D1 -0.10485 -0.01901 0.000001000.00000 48 D2 -0.12800 -0.00704 0.000001000.00000 49 D3 -0.05718 -0.15230 0.000001000.00000 50 D4 -0.08034 -0.14033 0.000001000.00000 51 D5 -0.22718 0.02074 0.000001000.00000 52 D6 -0.25033 0.03271 0.000001000.00000 53 D7 0.17306 -0.01729 0.000001000.00000 54 D8 0.17723 0.00105 0.000001000.00000 55 D9 0.16566 -0.01580 0.000001000.00000 56 D10 0.17617 -0.02762 0.000001000.00000 57 D11 0.18034 -0.00928 0.000001000.00000 58 D12 0.16877 -0.02613 0.000001000.00000 59 D13 0.18073 -0.00393 0.000001000.00000 60 D14 0.18489 0.01442 0.000001000.00000 61 D15 0.17333 -0.00243 0.000001000.00000 62 D16 -0.00220 0.00016 0.000001000.00000 63 D17 -0.02419 0.01718 0.000001000.00000 64 D18 0.02288 -0.01695 0.000001000.00000 65 D19 0.00088 0.00007 0.000001000.00000 66 D20 0.05707 0.01926 0.000001000.00000 67 D21 -0.00776 0.15266 0.000001000.00000 68 D22 0.17396 -0.02026 0.000001000.00000 69 D23 0.07691 0.00736 0.000001000.00000 70 D24 0.01208 0.14075 0.000001000.00000 71 D25 0.19380 -0.03216 0.000001000.00000 72 D26 0.01189 0.01798 0.000001000.00000 73 D27 0.01347 -0.00037 0.000001000.00000 74 D28 0.02491 0.01633 0.000001000.00000 75 D29 0.00512 0.02799 0.000001000.00000 76 D30 0.00671 0.00964 0.000001000.00000 77 D31 0.01815 0.02633 0.000001000.00000 78 D32 -0.00243 0.00435 0.000001000.00000 79 D33 -0.00084 -0.01401 0.000001000.00000 80 D34 0.01060 0.00269 0.000001000.00000 81 D35 -0.10845 0.00013 0.000001000.00000 82 D36 -0.19623 0.08261 0.000001000.00000 83 D37 -0.02346 -0.09251 0.000001000.00000 84 D38 -0.04639 -0.08154 0.000001000.00000 85 D39 -0.13417 0.00095 0.000001000.00000 86 D40 0.03860 -0.17417 0.000001000.00000 87 D41 -0.22314 0.09339 0.000001000.00000 88 D42 -0.31092 0.17588 0.000001000.00000 89 D43 -0.13815 0.00076 0.000001000.00000 RFO step: Lambda0=1.781652675D-08 Lambda=-1.91320864D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00350297 RMS(Int)= 0.00000657 Iteration 2 RMS(Cart)= 0.00000824 RMS(Int)= 0.00000220 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61147 -0.00002 0.00000 -0.00013 -0.00013 2.61134 R2 4.00348 -0.00001 0.00000 0.00134 0.00134 4.00482 R3 2.08018 -0.00001 0.00000 -0.00004 -0.00004 2.08015 R4 2.07658 0.00000 0.00000 0.00002 0.00002 2.07659 R5 2.64095 -0.00006 0.00000 -0.00010 -0.00010 2.64085 R6 2.08215 -0.00001 0.00000 0.00003 0.00003 2.08218 R7 2.61132 0.00003 0.00000 0.00002 0.00002 2.61134 R8 2.08219 -0.00001 0.00000 -0.00001 -0.00001 2.08218 R9 4.00549 -0.00001 0.00000 -0.00066 -0.00066 4.00483 R10 2.08012 0.00000 0.00000 0.00002 0.00002 2.08015 R11 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 R12 2.61324 0.00010 0.00000 0.00009 0.00009 2.61333 R13 2.07909 0.00000 0.00000 0.00002 0.00002 2.07911 R14 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R15 2.07914 0.00000 0.00000 -0.00003 -0.00003 2.07911 R16 2.07803 0.00000 0.00000 -0.00002 -0.00002 2.07801 A1 1.73281 0.00002 0.00000 0.00098 0.00097 1.73379 A2 2.11594 0.00000 0.00000 0.00021 0.00021 2.11615 A3 2.09465 0.00000 0.00000 -0.00027 -0.00027 2.09438 A4 1.55197 -0.00001 0.00000 -0.00090 -0.00089 1.55108 A5 1.77389 0.00001 0.00000 0.00003 0.00003 1.77392 A6 2.00264 0.00000 0.00000 0.00000 0.00000 2.00265 A7 2.11475 0.00001 0.00000 0.00032 0.00032 2.11506 A8 2.08835 0.00000 0.00000 -0.00014 -0.00014 2.08820 A9 2.06650 0.00000 0.00000 -0.00016 -0.00016 2.06635 A10 2.11504 0.00002 0.00000 0.00003 0.00003 2.11506 A11 2.06636 -0.00001 0.00000 -0.00002 -0.00002 2.06635 A12 2.08824 -0.00001 0.00000 -0.00004 -0.00004 2.08820 A13 1.73423 0.00002 0.00000 -0.00044 -0.00044 1.73379 A14 2.11627 -0.00001 0.00000 -0.00012 -0.00012 2.11615 A15 2.09433 0.00000 0.00000 0.00005 0.00005 2.09438 A16 1.55067 0.00000 0.00000 0.00040 0.00040 1.55107 A17 1.77373 0.00000 0.00000 0.00019 0.00019 1.77392 A18 2.00262 0.00000 0.00000 0.00002 0.00002 2.00265 A19 1.91952 -0.00003 0.00000 -0.00067 -0.00068 1.91884 A20 1.57475 0.00001 0.00000 -0.00088 -0.00087 1.57388 A21 1.58418 0.00002 0.00000 0.00159 0.00160 1.58577 A22 2.09409 0.00001 0.00000 0.00015 0.00015 2.09424 A23 2.09468 0.00000 0.00000 -0.00012 -0.00012 2.09455 A24 2.01202 0.00000 0.00000 -0.00003 -0.00003 2.01199 A25 1.91806 0.00001 0.00000 0.00079 0.00078 1.91884 A26 1.57299 0.00001 0.00000 0.00087 0.00088 1.57387 A27 1.58765 -0.00001 0.00000 -0.00187 -0.00187 1.58579 A28 2.09447 0.00001 0.00000 -0.00023 -0.00023 2.09424 A29 2.09434 -0.00001 0.00000 0.00021 0.00021 2.09455 A30 2.01190 0.00000 0.00000 0.00009 0.00009 2.01199 D1 -1.04438 0.00001 0.00000 0.00129 0.00129 -1.04309 D2 1.91801 0.00001 0.00000 0.00138 0.00138 1.91939 D3 0.60331 0.00001 0.00000 0.00088 0.00088 0.60418 D4 -2.71748 0.00001 0.00000 0.00096 0.00096 -2.71652 D5 -2.95196 -0.00001 0.00000 0.00070 0.00070 -2.95126 D6 0.01044 -0.00001 0.00000 0.00079 0.00079 0.01123 D7 0.91167 -0.00003 0.00000 -0.00690 -0.00690 0.90477 D8 3.04414 -0.00002 0.00000 -0.00659 -0.00659 3.03755 D9 -1.22704 -0.00001 0.00000 -0.00650 -0.00650 -1.23354 D10 -1.20884 -0.00002 0.00000 -0.00702 -0.00702 -1.21586 D11 0.92363 -0.00001 0.00000 -0.00672 -0.00672 0.91692 D12 2.93564 -0.00001 0.00000 -0.00663 -0.00663 2.92902 D13 3.06621 -0.00002 0.00000 -0.00683 -0.00683 3.05938 D14 -1.08450 -0.00001 0.00000 -0.00653 -0.00653 -1.09103 D15 0.92751 -0.00001 0.00000 -0.00644 -0.00644 0.92107 D16 -0.00114 0.00001 0.00000 0.00114 0.00114 0.00000 D17 2.96368 0.00001 0.00000 0.00098 0.00098 2.96466 D18 -2.96572 0.00000 0.00000 0.00106 0.00106 -2.96467 D19 -0.00090 0.00001 0.00000 0.00090 0.00090 0.00000 D20 1.04249 0.00000 0.00000 0.00059 0.00059 1.04309 D21 -0.60460 -0.00001 0.00000 0.00041 0.00041 -0.60419 D22 2.95070 0.00001 0.00000 0.00055 0.00055 2.95125 D23 -1.92015 0.00000 0.00000 0.00075 0.00075 -1.91940 D24 2.71594 -0.00001 0.00000 0.00057 0.00057 2.71651 D25 -0.01194 0.00001 0.00000 0.00071 0.00071 -0.01123 D26 -0.89858 0.00001 0.00000 -0.00615 -0.00615 -0.90473 D27 -3.03173 0.00000 0.00000 -0.00578 -0.00578 -3.03752 D28 1.23932 0.00000 0.00000 -0.00575 -0.00575 1.23357 D29 1.22213 0.00000 0.00000 -0.00624 -0.00624 1.21590 D30 -0.91102 -0.00001 0.00000 -0.00586 -0.00586 -0.91689 D31 -2.92315 0.00000 0.00000 -0.00584 -0.00584 -2.92898 D32 -3.05323 0.00000 0.00000 -0.00611 -0.00611 -3.05934 D33 1.09680 -0.00001 0.00000 -0.00574 -0.00574 1.09106 D34 -0.91533 0.00000 0.00000 -0.00571 -0.00571 -0.92104 D35 -0.00763 0.00002 0.00000 0.00761 0.00761 -0.00002 D36 -1.79174 0.00001 0.00000 0.00610 0.00611 -1.78563 D37 1.79487 0.00001 0.00000 0.00589 0.00589 1.80076 D38 1.77947 0.00002 0.00000 0.00614 0.00613 1.78561 D39 -0.00463 0.00000 0.00000 0.00463 0.00463 -0.00001 D40 -2.70121 0.00001 0.00000 0.00441 0.00441 -2.69680 D41 -1.80691 0.00002 0.00000 0.00612 0.00612 -1.80079 D42 2.69217 0.00001 0.00000 0.00461 0.00461 2.69678 D43 -0.00441 0.00001 0.00000 0.00440 0.00440 -0.00001 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.013050 0.001800 NO RMS Displacement 0.003503 0.001200 NO Predicted change in Energy=-9.476950D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178985 -0.051807 0.127652 2 6 0 0.176657 0.024377 1.460789 3 6 0 1.516582 -0.015763 1.855678 4 6 0 2.533035 -0.133052 0.926912 5 6 0 2.166037 1.618906 -0.207653 6 6 0 0.840073 1.658639 -0.598409 7 1 0 0.394384 -0.667745 -0.581964 8 1 0 -1.213046 0.159824 -0.178096 9 1 0 1.760906 0.217226 2.904524 10 1 0 -0.583752 0.287462 2.213530 11 1 0 2.402772 -0.727916 0.009931 12 1 0 3.577587 0.016315 1.233752 13 1 0 0.562115 1.391062 -1.628759 14 1 0 0.133059 2.321070 -0.078298 15 1 0 2.942702 1.319719 -0.927207 16 1 0 2.513665 2.249741 0.623252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381861 0.000000 3 C 2.421223 1.397479 0.000000 4 C 2.828510 2.421224 1.381861 0.000000 5 C 2.898765 3.046941 2.711321 2.119264 0.000000 6 C 2.119262 2.711315 3.046937 2.898772 1.382913 7 H 1.100766 2.167781 2.761613 2.671410 2.916784 8 H 1.098886 2.153036 3.408509 3.916623 3.680759 9 H 3.398025 2.152070 1.101842 2.151704 3.437219 10 H 2.151704 1.101842 2.152070 3.398026 3.898231 11 H 2.671414 2.761615 2.167782 1.100766 2.368746 12 H 3.916623 3.408509 2.153036 1.098886 2.576513 13 H 2.390833 3.400252 3.877043 3.569160 2.154999 14 H 2.402152 2.765047 3.333944 3.576737 2.154708 15 H 3.569137 3.877039 3.400261 2.390842 1.100218 16 H 3.576745 3.333964 2.765059 2.402142 1.099636 6 7 8 9 10 6 C 0.000000 7 H 2.368748 0.000000 8 H 2.576511 1.852514 0.000000 9 H 3.898223 3.847876 4.283717 0.000000 10 H 3.437210 3.111906 2.476324 2.445368 0.000000 11 H 2.916805 2.094656 3.727945 3.111905 3.847878 12 H 3.680764 3.727941 4.996406 2.476323 4.283717 13 H 1.100218 2.315728 2.602223 4.833802 4.158622 14 H 1.099636 3.042200 2.548125 3.996657 3.146722 15 H 2.154999 3.250096 4.379128 4.158640 4.833804 16 H 2.154708 3.802054 4.347215 3.146738 3.996688 11 12 13 14 15 11 H 0.000000 12 H 1.852514 0.000000 13 H 3.250137 4.379152 0.000000 14 H 3.802065 4.347200 1.858207 0.000000 15 H 2.315720 2.602246 2.482833 3.101200 0.000000 16 H 3.042187 2.548104 3.101198 2.482850 1.858207 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.383707 -1.414256 0.512291 2 6 0 -1.255079 -0.698751 -0.286647 3 6 0 -1.255091 0.698728 -0.286652 4 6 0 -0.383733 1.414255 0.512283 5 6 0 1.456000 0.691466 -0.252073 6 6 0 1.456006 -0.691446 -0.252087 7 1 0 -0.089380 -1.047321 1.507488 8 1 0 -0.272212 -2.498203 0.370245 9 1 0 -1.843093 1.222665 -1.057236 10 1 0 -1.843074 -1.222703 -1.057226 11 1 0 -0.089405 1.047335 1.507484 12 1 0 -0.272256 2.498203 0.370226 13 1 0 2.000806 -1.241413 0.529711 14 1 0 1.300723 -1.241405 -1.191573 15 1 0 2.000789 1.241420 0.529743 16 1 0 1.300721 1.241444 -1.191547 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764088 3.8583254 2.4541321 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1995152753 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111654644905 A.U. after 12 cycles Convg = 0.4446D-08 -V/T = 1.0021 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.32D-09 Max=1.36D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000000071 0.000000480 0.000000132 2 6 0.000000929 -0.000000277 0.000000332 3 6 -0.000000715 -0.000000111 -0.000000340 4 6 -0.000000243 0.000000338 0.000000134 5 6 0.000001313 0.000000158 0.000000349 6 6 -0.000001108 -0.000000346 -0.000000589 7 1 -0.000000150 -0.000000027 -0.000000062 8 1 -0.000000061 -0.000000092 0.000000158 9 1 -0.000000027 -0.000000080 -0.000000100 10 1 0.000000074 -0.000000070 -0.000000061 11 1 0.000000093 -0.000000060 0.000000041 12 1 -0.000000056 -0.000000088 0.000000114 13 1 0.000000019 0.000000080 -0.000000093 14 1 -0.000000064 0.000000022 -0.000000023 15 1 0.000000049 -0.000000003 0.000000020 16 1 0.000000019 0.000000076 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001313 RMS 0.000000349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001310 RMS 0.000000198 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.09594 0.00173 0.01117 0.01185 0.01221 Eigenvalues --- 0.01774 0.02022 0.02445 0.02949 0.03090 Eigenvalues --- 0.03323 0.03446 0.03589 0.04541 0.04689 Eigenvalues --- 0.04858 0.05282 0.05369 0.05526 0.06489 Eigenvalues --- 0.06679 0.06758 0.08097 0.10013 0.11567 Eigenvalues --- 0.11661 0.13406 0.15901 0.34582 0.34605 Eigenvalues --- 0.34658 0.34681 0.35458 0.36050 0.36505 Eigenvalues --- 0.36919 0.37147 0.37438 0.46856 0.60910 Eigenvalues --- 0.61216 0.727091000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D42 D40 R12 1 0.57800 0.57799 0.17505 -0.17504 -0.15641 D21 D3 D24 D4 R5 1 0.15250 -0.15250 0.14058 -0.14058 0.13472 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04820 -0.13026 0.00000 -0.09594 2 R2 -0.28277 0.57800 0.00000 0.00173 3 R3 -0.00167 -0.00777 0.00000 0.01117 4 R4 -0.00251 -0.00111 0.00000 0.01185 5 R5 -0.04679 0.13472 0.00000 0.01221 6 R6 -0.00748 0.00252 0.00000 0.01774 7 R7 0.04393 -0.13026 0.00000 0.02022 8 R8 -0.00748 0.00252 0.00000 0.02445 9 R9 -0.23112 0.57799 0.00000 0.02949 10 R10 -0.00212 -0.00777 0.00000 0.03090 11 R11 -0.00206 -0.00111 0.00000 0.03323 12 R12 0.07086 -0.15641 0.00000 0.03446 13 R13 0.00768 -0.00572 0.00000 0.03589 14 R14 0.00733 -0.00422 0.00000 0.04541 15 R15 0.00744 -0.00572 0.00000 0.04689 16 R16 0.00758 -0.00422 0.00000 0.04858 17 A1 -0.09065 -0.02981 0.00000 0.05282 18 A2 -0.01194 0.03043 0.00000 0.05369 19 A3 -0.01063 0.03038 0.00000 0.05526 20 A4 0.08949 -0.10209 0.00000 0.06489 21 A5 0.15415 -0.02554 0.00000 0.06679 22 A6 -0.03489 0.00048 0.00000 0.06758 23 A7 -0.02642 0.03472 0.00000 0.08097 24 A8 -0.00017 0.01087 0.00000 0.10013 25 A9 0.02267 -0.04309 0.00000 0.11567 26 A10 -0.03066 0.03472 0.00000 0.11661 27 A11 0.02607 -0.04309 0.00000 0.13406 28 A12 0.00112 0.01087 0.00000 0.15901 29 A13 -0.06616 -0.02981 0.00000 0.34582 30 A14 -0.01809 0.03043 0.00000 0.34605 31 A15 -0.00654 0.03038 0.00000 0.34658 32 A16 0.09222 -0.10209 0.00000 0.34681 33 A17 0.13483 -0.02554 0.00000 0.35458 34 A18 -0.03681 0.00048 0.00000 0.36050 35 A19 0.00373 -0.01101 0.00000 0.36505 36 A20 0.05704 -0.07941 0.00000 0.36919 37 A21 0.10102 -0.08143 0.00000 0.37147 38 A22 -0.02485 0.05062 0.00000 0.37438 39 A23 -0.02956 0.03383 0.00000 0.46856 40 A24 -0.01353 -0.01447 0.00000 0.60910 41 A25 -0.00963 -0.01101 0.00000 0.61216 42 A26 0.08628 -0.07941 0.00000 0.72709 43 A27 0.08212 -0.08143 0.000001000.00000 44 A28 -0.02819 0.05062 0.000001000.00000 45 A29 -0.02408 0.03383 0.000001000.00000 46 A30 -0.01406 -0.01447 0.000001000.00000 47 D1 -0.10546 -0.01907 0.000001000.00000 48 D2 -0.12874 -0.00715 0.000001000.00000 49 D3 -0.05792 -0.15250 0.000001000.00000 50 D4 -0.08120 -0.14058 0.000001000.00000 51 D5 -0.22801 0.02046 0.000001000.00000 52 D6 -0.25128 0.03238 0.000001000.00000 53 D7 0.17290 -0.01768 0.000001000.00000 54 D8 0.17714 0.00068 0.000001000.00000 55 D9 0.16549 -0.01608 0.000001000.00000 56 D10 0.17591 -0.02783 0.000001000.00000 57 D11 0.18014 -0.00948 0.000001000.00000 58 D12 0.16849 -0.02624 0.000001000.00000 59 D13 0.18062 -0.00415 0.000001000.00000 60 D14 0.18485 0.01420 0.000001000.00000 61 D15 0.17321 -0.00256 0.000001000.00000 62 D16 -0.00205 0.00000 0.000001000.00000 63 D17 -0.02421 0.01705 0.000001000.00000 64 D18 0.02314 -0.01705 0.000001000.00000 65 D19 0.00098 0.00000 0.000001000.00000 66 D20 0.05802 0.01907 0.000001000.00000 67 D21 -0.00668 0.15250 0.000001000.00000 68 D22 0.17502 -0.02046 0.000001000.00000 69 D23 0.07802 0.00715 0.000001000.00000 70 D24 0.01332 0.14058 0.000001000.00000 71 D25 0.19502 -0.03238 0.000001000.00000 72 D26 0.01041 0.01768 0.000001000.00000 73 D27 0.01204 -0.00068 0.000001000.00000 74 D28 0.02348 0.01608 0.000001000.00000 75 D29 0.00356 0.02783 0.000001000.00000 76 D30 0.00518 0.00948 0.000001000.00000 77 D31 0.01663 0.02624 0.000001000.00000 78 D32 -0.00397 0.00416 0.000001000.00000 79 D33 -0.00234 -0.01420 0.000001000.00000 80 D34 0.00910 0.00256 0.000001000.00000 81 D35 -0.10725 0.00000 0.000001000.00000 82 D36 -0.19524 0.08203 0.000001000.00000 83 D37 -0.02241 -0.09301 0.000001000.00000 84 D38 -0.04539 -0.08203 0.000001000.00000 85 D39 -0.13339 0.00000 0.000001000.00000 86 D40 0.03944 -0.17504 0.000001000.00000 87 D41 -0.22221 0.09301 0.000001000.00000 88 D42 -0.31021 0.17505 0.000001000.00000 89 D43 -0.13738 0.00000 0.000001000.00000 RFO step: Lambda0=7.456535389D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001025 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 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R2 4.00482 0.00000 0.00000 0.00001 0.00001 4.00483 R3 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R4 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R5 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R6 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R7 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R8 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R9 4.00483 0.00000 0.00000 0.00000 0.00000 4.00483 R10 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R11 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R12 2.61333 0.00000 0.00000 0.00000 0.00000 2.61333 R13 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R14 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R15 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R16 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A1 1.73379 0.00000 0.00000 0.00001 0.00001 1.73379 A2 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A3 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A4 1.55108 0.00000 0.00000 -0.00001 -0.00001 1.55107 A5 1.77392 0.00000 0.00000 0.00000 0.00000 1.77392 A6 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A7 2.11506 0.00000 0.00000 0.00000 0.00000 2.11507 A8 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A9 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A10 2.11506 0.00000 0.00000 0.00000 0.00000 2.11507 A11 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A12 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A13 1.73379 0.00000 0.00000 0.00000 0.00000 1.73379 A14 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A15 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A16 1.55107 0.00000 0.00000 0.00000 0.00000 1.55107 A17 1.77392 0.00000 0.00000 0.00000 0.00000 1.77392 A18 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A19 1.91884 0.00000 0.00000 0.00000 0.00000 1.91884 A20 1.57388 0.00000 0.00000 0.00000 0.00000 1.57387 A21 1.58577 0.00000 0.00000 0.00000 0.00000 1.58578 A22 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A23 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A24 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 A25 1.91884 0.00000 0.00000 0.00000 0.00000 1.91884 A26 1.57387 0.00000 0.00000 0.00000 0.00000 1.57387 A27 1.58579 0.00000 0.00000 -0.00001 -0.00001 1.58578 A28 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A29 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A30 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 D1 -1.04309 0.00000 0.00000 0.00001 0.00001 -1.04308 D2 1.91939 0.00000 0.00000 0.00001 0.00001 1.91940 D3 0.60418 0.00000 0.00000 0.00001 0.00001 0.60419 D4 -2.71652 0.00000 0.00000 0.00001 0.00001 -2.71651 D5 -2.95126 0.00000 0.00000 0.00000 0.00000 -2.95126 D6 0.01123 0.00000 0.00000 0.00000 0.00000 0.01123 D7 0.90477 0.00000 0.00000 -0.00002 -0.00002 0.90475 D8 3.03755 0.00000 0.00000 -0.00002 -0.00002 3.03753 D9 -1.23354 0.00000 0.00000 -0.00002 -0.00002 -1.23356 D10 -1.21586 0.00000 0.00000 -0.00002 -0.00002 -1.21588 D11 0.91692 0.00000 0.00000 -0.00002 -0.00002 0.91690 D12 2.92902 0.00000 0.00000 -0.00002 -0.00002 2.92900 D13 3.05938 0.00000 0.00000 -0.00002 -0.00002 3.05936 D14 -1.09103 0.00000 0.00000 -0.00002 -0.00002 -1.09105 D15 0.92107 0.00000 0.00000 -0.00002 -0.00002 0.92105 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.96466 0.00000 0.00000 0.00000 0.00000 2.96467 D18 -2.96467 0.00000 0.00000 0.00000 0.00000 -2.96467 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 1.04309 0.00000 0.00000 0.00000 0.00000 1.04308 D21 -0.60419 0.00000 0.00000 0.00000 0.00000 -0.60419 D22 2.95125 0.00000 0.00000 0.00000 0.00000 2.95126 D23 -1.91940 0.00000 0.00000 0.00000 0.00000 -1.91940 D24 2.71651 0.00000 0.00000 0.00000 0.00000 2.71651 D25 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D26 -0.90473 0.00000 0.00000 -0.00001 -0.00001 -0.90475 D27 -3.03752 0.00000 0.00000 -0.00001 -0.00001 -3.03753 D28 1.23357 0.00000 0.00000 -0.00001 -0.00001 1.23356 D29 1.21590 0.00000 0.00000 -0.00001 -0.00001 1.21588 D30 -0.91689 0.00000 0.00000 -0.00001 -0.00001 -0.91690 D31 -2.92898 0.00000 0.00000 -0.00001 -0.00001 -2.92900 D32 -3.05934 0.00000 0.00000 -0.00001 -0.00001 -3.05936 D33 1.09106 0.00000 0.00000 -0.00001 -0.00001 1.09105 D34 -0.92104 0.00000 0.00000 -0.00001 -0.00001 -0.92105 D35 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D36 -1.78563 0.00000 0.00000 0.00001 0.00001 -1.78562 D37 1.80076 0.00000 0.00000 0.00001 0.00001 1.80077 D38 1.78561 0.00000 0.00000 0.00001 0.00001 1.78562 D39 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D40 -2.69680 0.00000 0.00000 0.00001 0.00001 -2.69679 D41 -1.80079 0.00000 0.00000 0.00002 0.00002 -1.80077 D42 2.69678 0.00000 0.00000 0.00001 0.00001 2.69679 D43 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000041 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-1.644074D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 1.3351 1.5151 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1193 2.4686 1.541 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1008 1.0976 1.0877 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0989 1.0977 1.0857 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3975 1.4495 1.3177 -DE/DX = 0.0 ! ! R6 R(2,10) 1.1018 1.1053 1.0751 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3819 1.3351 1.5151 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1018 1.1053 1.0752 -DE/DX = 0.0 ! ! R9 R(4,5) 2.1193 2.3855 1.541 -DE/DX = 0.0 ! ! R10 R(4,11) 1.1008 1.0976 1.0857 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0989 1.0977 1.0876 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3829 1.3151 1.5397 -DE/DX = 0.0 ! ! R13 R(5,15) 1.1002 1.0737 1.0854 -DE/DX = 0.0 ! ! R14 R(5,16) 1.0996 1.0736 1.0843 -DE/DX = 0.0 ! ! R15 R(6,13) 1.1002 1.0737 1.0843 -DE/DX = 0.0 ! ! R16 R(6,14) 1.0996 1.0736 1.0854 -DE/DX = 0.0 ! ! A1 A(2,1,6) 99.3386 122.5395 111.4761 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.2463 123.138 109.3222 -DE/DX = 0.0 ! ! A3 A(2,1,8) 119.9993 121.91 109.4411 -DE/DX = 0.0 ! ! A4 A(6,1,7) 88.8703 75.8782 109.6054 -DE/DX = 0.0 ! ! A5 A(6,1,8) 101.6381 70.424 109.9866 -DE/DX = 0.0 ! ! A6 A(7,1,8) 114.7432 114.952 106.8975 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.1842 125.6574 123.7319 -DE/DX = 0.0 ! ! A8 A(1,2,10) 119.6452 119.823 116.5076 -DE/DX = 0.0 ! ! A9 A(3,2,10) 118.393 114.5195 119.7602 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.1842 125.6572 123.7332 -DE/DX = 0.0 ! ! A11 A(2,3,9) 118.393 114.5194 119.7598 -DE/DX = 0.0 ! ! A12 A(4,3,9) 119.6452 119.8234 116.507 -DE/DX = 0.0 ! ! A13 A(3,4,5) 99.3389 125.2137 111.4819 -DE/DX = 0.0 ! ! A14 A(3,4,11) 121.2463 123.1383 109.4461 -DE/DX = 0.0 ! ! A15 A(3,4,12) 119.9992 121.91 109.314 -DE/DX = 0.0 ! ! A16 A(5,4,11) 88.87 73.652 109.9824 -DE/DX = 0.0 ! ! A17 A(5,4,12) 101.6381 70.1833 109.6073 -DE/DX = 0.0 ! ! A18 A(11,4,12) 114.7431 114.9518 106.897 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.9417 110.7514 109.936 -DE/DX = 0.0 ! ! A20 A(4,5,15) 90.1765 82.7986 109.3312 -DE/DX = 0.0 ! ! A21 A(4,5,16) 90.8582 75.5814 109.9866 -DE/DX = 0.0 ! ! A22 A(6,5,15) 119.991 121.8804 109.1476 -DE/DX = 0.0 ! ! A23 A(6,5,16) 120.009 121.9027 110.5623 -DE/DX = 0.0 ! ! A24 A(15,5,16) 115.2787 116.2169 107.836 -DE/DX = 0.0 ! ! A25 A(1,6,5) 109.9414 109.9488 109.9301 -DE/DX = 0.0 ! ! A26 A(1,6,13) 90.1761 80.9306 109.9854 -DE/DX = 0.0 ! ! A27 A(1,6,14) 90.8588 78.2955 109.3348 -DE/DX = 0.0 ! ! A28 A(5,6,13) 119.9911 121.8804 110.5597 -DE/DX = 0.0 ! ! A29 A(5,6,14) 120.009 121.9027 109.1529 -DE/DX = 0.0 ! ! A30 A(13,6,14) 115.2787 116.2169 107.837 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -59.7648 -4.0659 -15.0563 -DE/DX = 0.0 ! ! D2 D(6,1,2,10) 109.973 175.9341 165.1365 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 34.6171 90.0 106.279 -DE/DX = 0.0 ! ! D4 D(7,1,2,10) -155.645 -90.0 -73.5283 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -169.0946 -90.0 -136.9521 -DE/DX = 0.0 ! ! D6 D(8,1,2,10) 0.6432 90.0 43.2407 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 51.8394 5.8242 46.1859 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 174.0387 126.557 168.1482 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) -70.6766 -114.1068 -73.6207 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -69.6637 -114.7155 -74.9845 -DE/DX = 0.0 ! ! D11 D(7,1,6,13) 52.5356 6.0173 46.9778 -DE/DX = 0.0 ! ! D12 D(7,1,6,14) 167.8203 125.3535 165.2089 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) 175.2895 121.8379 167.7657 -DE/DX = 0.0 ! ! D14 D(8,1,6,13) -62.5112 -117.4292 -70.272 -DE/DX = 0.0 ! ! D15 D(8,1,6,14) 52.7735 1.9069 47.959 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.0001 0.0 -0.9744 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 169.8627 180.0 179.0093 -DE/DX = 0.0 ! ! D18 D(10,2,3,4) -169.8629 180.0 178.8269 -DE/DX = 0.0 ! ! D19 D(10,2,3,9) -0.0001 0.0 -1.1894 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 59.7644 2.8277 -15.0158 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -34.6174 -90.0 -136.9135 -DE/DX = 0.0 ! ! D22 D(2,3,4,12) 169.0944 90.0 106.3201 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) -109.9734 -177.1723 165.0 -DE/DX = 0.0 ! ! D24 D(9,3,4,11) 155.6448 90.0 43.1023 -DE/DX = 0.0 ! ! D25 D(9,3,4,12) -0.6434 -90.0 -73.664 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -51.8374 -0.11 46.1489 -DE/DX = 0.0 ! ! D27 D(3,4,5,15) -174.0368 -121.5364 -73.6527 -DE/DX = 0.0 ! ! D28 D(3,4,5,16) 70.6784 118.975 168.119 -DE/DX = 0.0 ! ! D29 D(11,4,5,6) 69.6658 119.2482 167.736 -DE/DX = 0.0 ! ! D30 D(11,4,5,15) -52.5337 -2.1782 47.9344 -DE/DX = 0.0 ! ! D31 D(11,4,5,16) -167.8185 -121.6668 -70.2939 -DE/DX = 0.0 ! ! D32 D(12,4,5,6) -175.2875 -115.7919 -75.0162 -DE/DX = 0.0 ! ! D33 D(12,4,5,15) 62.513 122.7817 165.1822 -DE/DX = 0.0 ! ! D34 D(12,4,5,16) -52.7717 3.2931 46.9539 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -0.0012 -2.8418 -63.0162 -DE/DX = 0.0 ! ! D36 D(4,5,6,13) -102.3093 -94.4616 175.3638 -DE/DX = 0.0 ! ! D37 D(4,5,6,14) 103.1758 85.5384 56.9011 -DE/DX = 0.0 ! ! D38 D(15,5,6,1) 102.3076 91.6198 56.897 -DE/DX = 0.0 ! ! D39 D(15,5,6,13) -0.0005 0.0 -64.723 -DE/DX = 0.0 ! ! D40 D(15,5,6,14) -154.5154 180.0 176.8143 -DE/DX = 0.0 ! ! D41 D(16,5,6,1) -103.1775 -88.3802 175.3567 -DE/DX = 0.0 ! ! D42 D(16,5,6,13) 154.5144 180.0 53.7367 -DE/DX = 0.0 ! ! D43 D(16,5,6,14) -0.0006 0.0 -64.726 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178985 -0.051807 0.127652 2 6 0 0.176657 0.024377 1.460789 3 6 0 1.516582 -0.015763 1.855678 4 6 0 2.533035 -0.133052 0.926912 5 6 0 2.166037 1.618906 -0.207653 6 6 0 0.840073 1.658639 -0.598409 7 1 0 0.394384 -0.667745 -0.581964 8 1 0 -1.213046 0.159824 -0.178096 9 1 0 1.760906 0.217226 2.904524 10 1 0 -0.583752 0.287462 2.213530 11 1 0 2.402772 -0.727916 0.009931 12 1 0 3.577587 0.016315 1.233752 13 1 0 0.562115 1.391062 -1.628759 14 1 0 0.133059 2.321070 -0.078298 15 1 0 2.942702 1.319719 -0.927207 16 1 0 2.513665 2.249741 0.623252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381861 0.000000 3 C 2.421223 1.397479 0.000000 4 C 2.828510 2.421224 1.381861 0.000000 5 C 2.898765 3.046941 2.711321 2.119264 0.000000 6 C 2.119262 2.711315 3.046937 2.898772 1.382913 7 H 1.100766 2.167781 2.761613 2.671410 2.916784 8 H 1.098886 2.153036 3.408509 3.916623 3.680759 9 H 3.398025 2.152070 1.101842 2.151704 3.437219 10 H 2.151704 1.101842 2.152070 3.398026 3.898231 11 H 2.671414 2.761615 2.167782 1.100766 2.368746 12 H 3.916623 3.408509 2.153036 1.098886 2.576513 13 H 2.390833 3.400252 3.877043 3.569160 2.154999 14 H 2.402152 2.765047 3.333944 3.576737 2.154708 15 H 3.569137 3.877039 3.400261 2.390842 1.100218 16 H 3.576745 3.333964 2.765059 2.402142 1.099636 6 7 8 9 10 6 C 0.000000 7 H 2.368748 0.000000 8 H 2.576511 1.852514 0.000000 9 H 3.898223 3.847876 4.283717 0.000000 10 H 3.437210 3.111906 2.476324 2.445368 0.000000 11 H 2.916805 2.094656 3.727945 3.111905 3.847878 12 H 3.680764 3.727941 4.996406 2.476323 4.283717 13 H 1.100218 2.315728 2.602223 4.833802 4.158622 14 H 1.099636 3.042200 2.548125 3.996657 3.146722 15 H 2.154999 3.250096 4.379128 4.158640 4.833804 16 H 2.154708 3.802054 4.347215 3.146738 3.996688 11 12 13 14 15 11 H 0.000000 12 H 1.852514 0.000000 13 H 3.250137 4.379152 0.000000 14 H 3.802065 4.347200 1.858207 0.000000 15 H 2.315720 2.602246 2.482833 3.101200 0.000000 16 H 3.042187 2.548104 3.101198 2.482850 1.858207 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.383707 -1.414256 0.512291 2 6 0 -1.255079 -0.698751 -0.286647 3 6 0 -1.255091 0.698728 -0.286652 4 6 0 -0.383733 1.414255 0.512283 5 6 0 1.456000 0.691466 -0.252073 6 6 0 1.456006 -0.691446 -0.252087 7 1 0 -0.089380 -1.047321 1.507488 8 1 0 -0.272212 -2.498203 0.370245 9 1 0 -1.843093 1.222665 -1.057236 10 1 0 -1.843074 -1.222703 -1.057226 11 1 0 -0.089405 1.047335 1.507484 12 1 0 -0.272256 2.498203 0.370226 13 1 0 2.000806 -1.241413 0.529711 14 1 0 1.300723 -1.241405 -1.191573 15 1 0 2.000789 1.241420 0.529743 16 1 0 1.300721 1.241444 -1.191547 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764088 3.8583254 2.4541321 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36475 -1.17080 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169138 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165122 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165123 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169138 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212139 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212138 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.890071 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897615 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.878540 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878539 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.890071 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897616 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.895378 0.000000 0.000000 0.000000 14 H 0.000000 0.891996 0.000000 0.000000 15 H 0.000000 0.000000 0.895379 0.000000 16 H 0.000000 0.000000 0.000000 0.891996 Mulliken atomic charges: 1 1 C -0.169138 2 C -0.165122 3 C -0.165123 4 C -0.169138 5 C -0.212139 6 C -0.212138 7 H 0.109929 8 H 0.102385 9 H 0.121460 10 H 0.121461 11 H 0.109929 12 H 0.102384 13 H 0.104622 14 H 0.108004 15 H 0.104621 16 H 0.108004 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043175 2 C -0.043662 3 C -0.043662 4 C 0.043175 5 C 0.000486 6 C 0.000488 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.032818 2 C -0.168941 3 C -0.168940 4 C -0.032819 5 C -0.129077 6 C -0.129075 7 H 0.044898 8 H 0.067333 9 H 0.101528 10 H 0.101528 11 H 0.044898 12 H 0.067333 13 H 0.064625 14 H 0.052432 15 H 0.064624 16 H 0.052433 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079413 2 C -0.067412 3 C -0.067412 4 C 0.079412 5 C -0.012021 6 C -0.012018 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= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= 0.0000 Z= 0.1266 Tot= 0.5605 N-N= 1.421995152753D+02 E-N=-2.092175299898D+02 KE=-5.255005154316D+01 Exact polarizability: 66.763 0.000 74.362 8.393 0.000 41.026 Approx polarizability: 55.348 0.000 63.271 7.301 0.000 28.363 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -956.2255 -1.6627 -0.0752 -0.0032 0.0190 1.9454 Low frequencies --- 2.2002 147.2406 246.6347 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3288809 1.4055499 1.2374270 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -956.2255 147.2406 246.6347 Red. masses -- 6.2257 1.9527 4.8563 Frc consts -- 3.3540 0.0249 0.1740 IR Inten -- 5.6240 0.2692 0.3400 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.09 -0.08 0.05 0.04 0.06 0.25 0.16 -0.09 2 6 -0.03 0.09 -0.04 0.00 -0.02 0.05 0.12 0.08 -0.05 3 6 -0.03 -0.09 -0.04 0.00 -0.02 -0.05 -0.12 0.08 0.05 4 6 0.31 -0.09 -0.08 -0.05 0.04 -0.06 -0.25 0.16 0.09 5 6 -0.29 0.13 0.12 0.06 -0.02 0.17 -0.03 -0.23 -0.03 6 6 -0.29 -0.13 0.12 -0.06 -0.02 -0.17 0.03 -0.23 0.03 7 1 -0.27 -0.08 0.16 0.11 0.12 0.02 0.07 0.14 -0.02 8 1 0.08 0.05 -0.05 0.04 0.03 0.14 0.25 0.15 -0.06 9 1 -0.12 0.05 0.13 0.02 -0.08 -0.11 -0.22 0.03 0.09 10 1 -0.12 -0.05 0.13 -0.02 -0.08 0.11 0.22 0.03 -0.09 11 1 -0.27 0.08 0.16 -0.11 0.12 -0.02 -0.07 0.14 0.02 12 1 0.08 -0.05 -0.05 -0.04 0.03 -0.14 -0.25 0.15 0.06 13 1 0.21 0.06 -0.09 -0.02 -0.26 -0.37 0.14 -0.15 0.03 14 1 0.22 0.06 -0.09 -0.21 0.23 -0.29 0.19 -0.27 0.02 15 1 0.21 -0.06 -0.09 0.02 -0.26 0.37 -0.14 -0.15 -0.03 16 1 0.22 -0.06 -0.09 0.21 0.23 0.29 -0.19 -0.27 -0.02 4 5 6 A A A Frequencies -- 272.3911 389.6320 422.1015 Red. masses -- 2.8226 2.8256 2.0646 Frc consts -- 0.1234 0.2527 0.2167 IR Inten -- 0.4650 0.0431 2.4979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.16 0.01 0.24 0.05 -0.04 0.00 0.05 2 6 0.17 0.00 -0.08 -0.10 0.00 -0.06 0.11 -0.03 -0.12 3 6 0.17 0.00 -0.08 -0.10 0.00 -0.06 -0.11 -0.03 0.12 4 6 -0.03 -0.03 0.16 0.01 -0.24 0.05 0.04 0.00 -0.05 5 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 0.12 0.02 -0.02 6 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 -0.12 0.02 0.02 7 1 -0.12 0.12 0.14 -0.01 0.47 -0.02 -0.28 0.02 0.12 8 1 -0.05 0.01 0.29 0.08 0.21 0.33 0.09 0.01 0.07 9 1 0.38 0.02 -0.23 -0.11 0.12 0.04 -0.39 0.00 0.35 10 1 0.38 -0.02 -0.23 -0.11 -0.12 0.04 0.39 0.00 -0.35 11 1 -0.12 -0.12 0.14 -0.01 -0.47 -0.02 0.28 0.02 -0.12 12 1 -0.05 -0.01 0.29 0.08 -0.21 0.33 -0.09 0.01 -0.07 13 1 -0.03 -0.01 -0.14 0.07 -0.01 -0.01 -0.17 -0.04 0.02 14 1 -0.25 0.00 -0.06 0.05 -0.01 0.00 -0.20 0.05 0.02 15 1 -0.03 0.01 -0.14 0.07 0.01 -0.01 0.17 -0.04 -0.02 16 1 -0.25 0.00 -0.06 0.05 0.01 0.00 0.20 0.05 -0.02 7 8 9 A A A Frequencies -- 506.0017 629.6326 685.4400 Red. masses -- 3.5555 2.0822 1.0990 Frc consts -- 0.5364 0.4863 0.3042 IR Inten -- 0.8480 0.5525 1.2971 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 -0.08 0.02 -0.07 0.07 0.00 0.00 0.01 2 6 -0.07 -0.02 0.09 0.11 0.11 0.12 0.01 0.00 0.02 3 6 0.07 -0.02 -0.09 -0.11 0.11 -0.12 0.01 0.00 0.02 4 6 -0.13 0.00 0.08 -0.02 -0.07 -0.07 0.00 0.00 0.01 5 6 0.26 0.04 -0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 6 6 -0.26 0.04 0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 7 1 0.02 -0.18 0.02 0.08 -0.48 0.19 -0.01 0.03 0.01 8 1 0.15 0.01 -0.24 -0.13 -0.05 -0.31 0.00 0.00 0.05 9 1 0.25 -0.07 -0.25 -0.24 0.03 -0.06 0.03 0.00 0.00 10 1 -0.25 -0.07 0.25 0.24 0.03 0.06 0.03 0.00 0.00 11 1 -0.02 -0.18 -0.02 -0.08 -0.48 -0.19 -0.01 -0.03 0.01 12 1 -0.15 0.01 0.24 0.13 -0.05 0.31 0.00 0.00 0.05 13 1 -0.24 0.03 0.11 0.03 -0.01 -0.03 -0.38 0.11 0.29 14 1 -0.24 0.02 0.10 -0.03 0.01 0.00 0.48 -0.11 -0.06 15 1 0.24 0.03 -0.11 -0.03 -0.01 0.03 -0.38 -0.11 0.29 16 1 0.24 0.02 -0.10 0.03 0.01 0.00 0.48 0.11 -0.06 10 11 12 A A A Frequencies -- 729.4819 816.7564 876.3330 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2714 0.3663 0.3664 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.02 -0.04 -0.03 0.00 0.00 0.00 2 6 -0.05 0.00 0.04 0.07 0.02 -0.02 0.01 0.00 0.00 3 6 -0.05 0.00 0.04 -0.07 0.02 0.02 0.01 0.00 0.00 4 6 0.00 -0.03 0.02 -0.02 -0.04 0.03 0.00 0.00 0.00 5 6 0.02 0.00 -0.02 0.04 0.01 -0.02 0.01 0.00 0.02 6 6 0.02 0.00 -0.02 -0.04 0.01 0.02 0.01 0.00 0.02 7 1 -0.25 -0.14 0.15 0.36 0.12 -0.18 -0.04 0.01 0.01 8 1 0.35 0.11 -0.30 -0.44 -0.13 0.30 -0.01 0.00 0.02 9 1 0.31 -0.03 -0.26 0.04 0.01 -0.07 -0.03 0.00 0.03 10 1 0.31 0.03 -0.26 -0.04 0.01 0.07 -0.03 0.00 0.03 11 1 -0.25 0.14 0.15 -0.36 0.12 0.18 -0.04 -0.01 0.01 12 1 0.35 -0.11 -0.30 0.44 -0.13 -0.30 -0.01 0.00 0.02 13 1 0.00 -0.02 -0.02 -0.04 0.03 0.04 -0.23 -0.42 -0.13 14 1 -0.01 0.01 -0.02 -0.04 -0.02 0.04 0.09 0.42 -0.26 15 1 0.00 0.02 -0.02 0.04 0.03 -0.04 -0.23 0.42 -0.13 16 1 -0.01 -0.01 -0.02 0.04 -0.02 -0.04 0.09 -0.42 -0.26 13 14 15 A A A Frequencies -- 916.1887 923.2270 938.4612 Red. masses -- 1.2152 1.1521 1.0718 Frc consts -- 0.6010 0.5786 0.5561 IR Inten -- 2.2576 29.2443 0.9497 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.04 -0.02 -0.01 0.03 0.00 0.00 -0.01 2 6 0.01 -0.03 0.02 0.05 -0.01 -0.05 -0.01 0.00 -0.01 3 6 0.01 0.03 0.02 0.05 0.01 -0.05 0.01 0.00 0.01 4 6 0.03 -0.01 -0.04 -0.02 0.01 0.03 0.00 0.00 0.01 5 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.02 0.00 -0.05 6 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.02 0.00 0.05 7 1 0.34 0.20 -0.20 -0.25 -0.01 0.09 0.06 0.00 -0.02 8 1 0.32 0.05 -0.02 0.37 0.05 -0.13 0.01 0.01 -0.03 9 1 0.08 -0.02 -0.06 -0.38 0.05 0.32 0.01 0.02 0.03 10 1 0.08 0.02 -0.06 -0.38 -0.05 0.32 -0.01 0.02 -0.03 11 1 0.34 -0.20 -0.20 -0.25 0.01 0.09 -0.06 0.00 0.02 12 1 0.32 -0.05 -0.02 0.37 -0.05 -0.13 -0.01 0.01 0.03 13 1 -0.29 -0.05 0.13 -0.08 0.01 0.05 0.42 0.03 -0.22 14 1 -0.27 0.00 0.09 -0.09 -0.04 0.03 -0.49 -0.04 0.14 15 1 -0.29 0.05 0.13 -0.08 -0.01 0.05 -0.42 0.03 0.22 16 1 -0.27 0.00 0.09 -0.09 0.04 0.03 0.49 -0.04 -0.14 16 17 18 A A A Frequencies -- 984.3556 992.5141 1046.3872 Red. masses -- 1.4585 1.2844 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6405 2.4789 1.3732 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 0.01 -0.09 -0.04 0.03 0.00 -0.01 2 6 -0.11 -0.02 0.08 -0.03 -0.03 0.02 -0.01 0.00 0.00 3 6 0.11 -0.02 -0.08 -0.03 0.03 0.02 0.01 0.00 0.00 4 6 -0.02 0.01 0.02 0.01 0.09 -0.04 -0.03 0.00 0.01 5 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.03 6 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 7 1 0.17 0.02 -0.07 -0.29 0.29 -0.06 -0.36 -0.10 0.15 8 1 -0.15 -0.02 0.06 0.26 -0.11 0.42 -0.27 -0.06 0.16 9 1 -0.49 0.05 0.42 0.02 -0.13 -0.12 0.04 0.02 -0.01 10 1 0.49 0.05 -0.42 0.02 0.13 -0.12 -0.04 0.02 0.01 11 1 -0.17 0.02 0.07 -0.29 -0.29 -0.06 0.36 -0.10 -0.15 12 1 0.15 -0.02 -0.06 0.26 0.11 0.42 0.27 -0.06 -0.16 13 1 0.01 0.02 0.00 0.12 0.03 -0.06 0.32 0.07 -0.17 14 1 0.04 0.00 0.00 0.07 0.01 -0.03 0.26 0.12 -0.11 15 1 -0.01 0.02 0.00 0.12 -0.03 -0.06 -0.32 0.07 0.17 16 1 -0.04 0.00 0.00 0.07 -0.01 -0.03 -0.26 0.12 0.11 19 20 21 A A A Frequencies -- 1088.5060 1100.6196 1101.1084 Red. masses -- 1.5751 1.2070 1.3600 Frc consts -- 1.0996 0.8614 0.9715 IR Inten -- 0.1024 35.2565 0.0445 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.09 0.05 0.06 0.02 -0.04 0.05 0.06 -0.02 2 6 -0.01 -0.06 -0.08 0.00 0.01 0.02 -0.02 -0.04 -0.02 3 6 0.01 -0.06 0.08 0.00 -0.01 0.02 0.02 -0.04 0.02 4 6 0.04 0.09 -0.05 0.06 -0.02 -0.04 -0.05 0.06 0.02 5 6 0.04 -0.01 -0.01 0.04 0.00 -0.02 -0.08 0.01 0.02 6 6 -0.04 -0.01 0.01 0.04 0.00 -0.02 0.08 0.01 -0.02 7 1 0.37 -0.22 0.02 -0.34 -0.05 0.10 -0.24 -0.19 0.15 8 1 -0.21 0.11 -0.36 -0.26 -0.04 0.12 -0.38 0.00 -0.01 9 1 0.01 -0.21 -0.02 0.01 -0.05 -0.01 0.00 -0.14 -0.04 10 1 -0.01 -0.21 0.02 0.01 0.05 -0.01 0.00 -0.14 0.04 11 1 -0.37 -0.22 -0.02 -0.34 0.05 0.10 0.24 -0.19 -0.15 12 1 0.21 0.11 0.36 -0.27 0.04 0.12 0.38 0.00 0.01 13 1 0.12 0.04 -0.06 -0.31 -0.09 0.15 -0.28 -0.10 0.13 14 1 0.20 0.01 -0.04 -0.35 -0.11 0.11 -0.30 -0.04 0.07 15 1 -0.12 0.04 0.06 -0.31 0.09 0.15 0.28 -0.10 -0.13 16 1 -0.20 0.01 0.04 -0.35 0.11 0.11 0.30 -0.04 -0.07 22 23 24 A A A Frequencies -- 1170.6388 1208.3173 1268.0145 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0806 0.2402 0.4084 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 -0.05 0.01 0.05 0.00 0.06 2 6 0.00 0.00 0.00 -0.05 -0.05 -0.03 -0.01 -0.04 -0.02 3 6 0.00 0.00 0.00 -0.05 0.05 -0.03 0.01 -0.04 0.02 4 6 -0.01 0.00 0.00 0.02 0.05 0.01 -0.05 0.00 -0.06 5 6 0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 6 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 7 1 -0.07 -0.03 0.03 0.01 -0.10 0.03 0.12 -0.18 0.10 8 1 -0.01 0.00 0.02 0.04 -0.06 0.11 0.00 -0.01 0.05 9 1 0.01 0.00 0.00 0.22 0.62 0.16 0.26 0.56 0.22 10 1 -0.01 0.00 0.00 0.22 -0.62 0.16 -0.26 0.56 -0.22 11 1 0.07 -0.03 -0.03 0.01 0.10 0.03 -0.12 -0.18 -0.10 12 1 0.01 0.00 -0.02 0.04 0.06 0.11 0.00 -0.01 -0.05 13 1 0.13 0.47 0.10 -0.04 -0.01 0.02 -0.05 -0.02 0.02 14 1 -0.03 -0.45 0.15 -0.03 -0.01 0.01 -0.01 0.00 0.00 15 1 -0.13 0.47 -0.10 -0.04 0.01 0.02 0.05 -0.02 -0.02 16 1 0.03 -0.45 -0.15 -0.03 0.01 0.01 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1353.6941 1370.8629 1393.0717 Red. masses -- 1.1965 1.2489 1.1026 Frc consts -- 1.2918 1.3828 1.2607 IR Inten -- 0.0219 0.4080 0.7288 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.04 -0.04 0.00 -0.04 -0.02 0.02 -0.03 2 6 0.04 0.02 0.04 0.05 0.05 0.05 -0.03 0.03 -0.03 3 6 0.04 -0.02 0.04 0.05 -0.05 0.05 0.03 0.03 0.03 4 6 -0.02 -0.02 -0.04 -0.04 0.00 -0.04 0.02 0.02 0.03 5 6 -0.01 -0.06 0.00 -0.01 0.02 0.01 0.00 0.03 0.00 6 6 -0.01 0.06 0.00 -0.01 -0.02 0.01 0.00 0.03 0.00 7 1 -0.16 0.19 -0.06 -0.15 0.36 -0.14 0.13 -0.40 0.10 8 1 -0.10 0.03 -0.11 -0.08 0.04 -0.22 0.22 -0.03 0.40 9 1 0.09 0.13 0.10 0.14 0.18 0.13 -0.03 -0.13 -0.03 10 1 0.09 -0.13 0.10 0.14 -0.18 0.13 0.03 -0.13 0.03 11 1 -0.16 -0.19 -0.06 -0.15 -0.36 -0.14 -0.13 -0.40 -0.10 12 1 -0.10 -0.03 -0.11 -0.08 -0.04 -0.22 -0.22 -0.03 -0.40 13 1 0.08 0.39 0.16 0.02 -0.25 -0.17 -0.02 -0.17 -0.12 14 1 -0.07 0.39 -0.17 0.11 -0.26 0.12 0.07 -0.16 0.09 15 1 0.08 -0.39 0.16 0.02 0.25 -0.17 0.02 -0.17 0.12 16 1 -0.07 -0.39 -0.17 0.11 0.26 0.12 -0.07 -0.16 -0.09 28 29 30 A A A Frequencies -- 1395.6022 1484.0965 1540.6073 Red. masses -- 1.1157 1.8383 3.7963 Frc consts -- 1.2803 2.3855 5.3088 IR Inten -- 0.2955 0.9728 3.6779 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.08 -0.08 0.11 -0.06 -0.04 0.01 2 6 0.01 -0.01 0.02 -0.06 -0.07 -0.05 -0.01 0.20 -0.01 3 6 -0.01 -0.01 -0.02 -0.06 0.07 -0.05 -0.01 -0.20 -0.01 4 6 -0.01 -0.01 -0.01 0.08 0.08 0.11 -0.06 0.04 0.01 5 6 0.01 0.06 0.00 0.02 0.05 -0.01 0.06 0.28 -0.02 6 6 -0.01 0.06 0.00 0.02 -0.05 -0.01 0.06 -0.28 -0.02 7 1 -0.08 0.17 -0.04 -0.03 0.42 -0.07 0.19 0.02 -0.08 8 1 -0.10 0.01 -0.17 -0.20 -0.03 -0.43 0.21 0.00 0.09 9 1 0.02 0.06 0.02 -0.09 -0.07 -0.12 0.12 0.05 0.06 10 1 -0.02 0.06 -0.02 -0.09 0.07 -0.12 0.12 -0.05 0.06 11 1 0.08 0.17 0.04 -0.03 -0.42 -0.07 0.19 -0.02 -0.08 12 1 0.10 0.01 0.17 -0.20 0.03 -0.43 0.21 0.00 0.09 13 1 -0.03 -0.36 -0.27 -0.05 0.04 0.10 -0.08 0.11 0.33 14 1 0.16 -0.37 0.22 -0.08 0.04 -0.04 -0.28 0.12 -0.18 15 1 0.03 -0.36 0.27 -0.05 -0.04 0.10 -0.08 -0.11 0.33 16 1 -0.16 -0.37 -0.22 -0.08 -0.04 -0.04 -0.28 -0.12 -0.18 31 32 33 A A A Frequencies -- 1689.7200 1720.4359 3144.6600 Red. masses -- 6.6524 8.8676 1.0978 Frc consts -- 11.1907 15.4644 6.3963 IR Inten -- 3.8896 0.0622 0.0033 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.19 0.20 0.09 -0.15 0.12 0.00 0.01 0.01 2 6 -0.23 0.21 -0.22 -0.13 0.43 -0.12 0.00 0.00 0.00 3 6 0.23 0.21 0.22 -0.13 -0.43 -0.12 0.00 0.00 0.00 4 6 -0.19 -0.19 -0.20 0.09 0.15 0.12 0.00 0.01 -0.01 5 6 -0.01 0.01 0.01 0.02 -0.31 -0.01 0.02 0.00 0.06 6 6 0.01 0.01 -0.01 0.02 0.31 -0.01 -0.02 0.00 -0.06 7 1 0.06 0.21 0.09 0.12 0.18 -0.01 -0.05 -0.06 -0.17 8 1 -0.04 -0.16 -0.16 0.08 -0.10 0.03 0.01 -0.09 -0.01 9 1 -0.05 -0.36 0.01 0.07 0.00 -0.01 -0.05 0.04 -0.06 10 1 0.05 -0.36 -0.01 0.07 0.00 -0.01 0.05 0.04 0.06 11 1 -0.06 0.21 -0.09 0.12 -0.18 -0.01 0.05 -0.06 0.17 12 1 0.04 -0.16 0.16 0.08 0.10 0.03 -0.01 -0.09 0.01 13 1 -0.05 -0.02 0.02 -0.13 -0.03 -0.14 0.25 -0.26 0.34 14 1 -0.01 -0.01 0.01 0.03 -0.03 0.18 0.06 0.24 0.38 15 1 0.05 -0.02 -0.02 -0.13 0.03 -0.14 -0.25 -0.26 -0.34 16 1 0.01 -0.01 -0.01 0.03 0.03 0.18 -0.06 0.24 -0.38 34 35 36 A A A Frequencies -- 3149.1889 3150.6587 3174.1993 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3911 6.3833 6.5811 IR Inten -- 3.0277 0.7795 7.6452 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 -0.01 -0.03 -0.04 0.00 0.00 0.00 2 6 0.01 0.01 0.01 0.01 0.01 0.02 0.00 0.00 0.00 3 6 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 4 6 -0.01 0.04 -0.04 0.01 -0.03 0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 0.01 0.06 6 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 -0.01 0.06 7 1 0.16 0.18 0.52 0.14 0.16 0.45 0.00 0.00 -0.01 8 1 -0.04 0.30 0.02 -0.04 0.28 0.02 0.01 -0.05 -0.01 9 1 -0.14 0.13 -0.18 0.19 -0.17 0.24 0.04 -0.03 0.05 10 1 -0.14 -0.13 -0.18 -0.19 -0.17 -0.24 0.03 0.03 0.05 11 1 0.16 -0.18 0.52 -0.14 0.16 -0.45 0.00 0.00 -0.01 12 1 -0.04 -0.30 0.02 0.04 0.28 -0.02 0.01 0.05 -0.01 13 1 -0.02 0.03 -0.04 0.08 -0.09 0.11 -0.28 0.30 -0.40 14 1 0.00 -0.02 -0.02 0.02 0.08 0.12 -0.05 -0.22 -0.33 15 1 -0.02 -0.03 -0.04 -0.08 -0.09 -0.11 -0.28 -0.30 -0.40 16 1 0.00 0.02 -0.02 -0.02 0.08 -0.12 -0.05 0.22 -0.33 37 38 39 A A A Frequencies -- 3174.5967 3183.4625 3187.2225 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4429 6.4834 6.2884 IR Inten -- 12.3781 42.2177 18.2773 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 2 6 -0.03 -0.02 -0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 3 6 0.03 -0.02 0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 4 6 0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.02 6 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 0.02 7 1 0.08 0.08 0.25 0.07 0.07 0.22 -0.02 -0.03 -0.06 8 1 -0.03 0.21 0.02 -0.01 0.09 0.00 -0.01 0.07 0.01 9 1 -0.33 0.29 -0.42 0.35 -0.31 0.45 -0.04 0.04 -0.06 10 1 0.33 0.29 0.42 0.35 0.31 0.45 -0.04 -0.04 -0.06 11 1 -0.08 0.08 -0.25 0.07 -0.07 0.22 -0.02 0.03 -0.06 12 1 0.03 0.21 -0.02 -0.01 -0.09 0.00 -0.01 -0.07 0.01 13 1 0.00 0.00 0.00 0.05 -0.05 0.07 0.19 -0.18 0.29 14 1 0.00 0.01 0.02 -0.01 -0.02 -0.04 -0.09 -0.28 -0.49 15 1 0.00 0.00 0.00 0.05 0.05 0.07 0.19 0.18 0.29 16 1 0.00 0.01 -0.02 -0.01 0.02 -0.04 -0.09 0.28 -0.49 40 41 42 A A A Frequencies -- 3195.8984 3197.8606 3198.5547 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3292 6.3561 6.3320 IR Inten -- 2.1576 4.4136 40.7386 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.01 -0.04 0.02 0.01 -0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.03 -0.02 0.01 0.04 0.02 -0.01 -0.02 -0.01 5 6 0.01 0.03 -0.01 0.00 0.01 0.00 -0.01 -0.03 0.00 6 6 -0.01 0.03 0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 7 1 -0.07 -0.11 -0.25 -0.08 -0.12 -0.29 -0.06 -0.09 -0.21 8 1 -0.05 0.46 0.07 -0.06 0.61 0.09 -0.04 0.37 0.05 9 1 0.01 -0.01 0.02 0.02 -0.02 0.03 0.02 -0.02 0.03 10 1 -0.01 -0.01 -0.02 0.02 0.02 0.03 -0.02 -0.02 -0.03 11 1 0.07 -0.11 0.25 -0.08 0.12 -0.29 0.06 -0.09 0.21 12 1 0.05 0.46 -0.07 -0.06 -0.61 0.09 0.04 0.37 -0.05 13 1 0.14 -0.14 0.21 -0.04 0.04 -0.06 -0.18 0.18 -0.27 14 1 -0.05 -0.16 -0.29 0.01 0.03 0.05 0.06 0.19 0.34 15 1 -0.14 -0.14 -0.21 -0.04 -0.04 -0.06 0.18 0.18 0.27 16 1 0.05 -0.16 0.29 0.01 -0.03 0.05 -0.06 0.19 -0.34 ------------------- - 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 -- 412.37948 467.75246 735.38877 X 0.99964 0.00000 0.02693 Y 0.00000 1.00000 0.00000 Z -0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18517 0.11778 Rotational constants (GHZ): 4.37641 3.85833 2.45413 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.5 (Joules/Mol) 88.86844 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.85 354.85 391.91 560.59 607.31 (Kelvin) 728.02 905.90 986.19 1049.56 1175.13 1260.85 1318.19 1328.32 1350.23 1416.27 1428.00 1505.52 1566.12 1583.54 1584.25 1684.29 1738.50 1824.39 1947.66 1972.36 2004.32 2007.96 2135.28 2216.59 2431.13 2475.32 4524.46 4530.97 4533.09 4566.96 4567.53 4580.29 4585.70 4598.18 4601.00 4602.00 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.989 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207872D-51 -51.682205 -119.002674 Total V=0 0.287564D+14 13.458734 30.989881 Vib (Bot) 0.527517D-64 -64.277764 -148.005020 Vib (Bot) 1 0.137821D+01 0.139317 0.320788 Vib (Bot) 2 0.792594D+00 -0.100949 -0.232444 Vib (Bot) 3 0.708632D+00 -0.149579 -0.344418 Vib (Bot) 4 0.460892D+00 -0.336401 -0.774591 Vib (Bot) 5 0.415320D+00 -0.381618 -0.878707 Vib (Bot) 6 0.323073D+00 -0.490699 -1.129876 Vib (V=0) 0.729753D+01 0.863176 1.987535 Vib (V=0) 1 0.196611D+01 0.293607 0.676056 Vib (V=0) 2 0.143713D+01 0.157495 0.362645 Vib (V=0) 3 0.136727D+01 0.135855 0.312817 Vib (V=0) 4 0.118002D+01 0.071888 0.165528 Vib (V=0) 5 0.114999D+01 0.060695 0.139756 Vib (V=0) 6 0.109530D+01 0.039531 0.091024 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134822D+06 5.129761 11.811712 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000071 0.000000480 0.000000132 2 6 0.000000929 -0.000000277 0.000000332 3 6 -0.000000715 -0.000000111 -0.000000340 4 6 -0.000000243 0.000000338 0.000000134 5 6 0.000001313 0.000000158 0.000000349 6 6 -0.000001108 -0.000000346 -0.000000589 7 1 -0.000000150 -0.000000027 -0.000000062 8 1 -0.000000061 -0.000000092 0.000000158 9 1 -0.000000027 -0.000000080 -0.000000100 10 1 0.000000074 -0.000000070 -0.000000061 11 1 0.000000093 -0.000000060 0.000000041 12 1 -0.000000056 -0.000000088 0.000000114 13 1 0.000000019 0.000000080 -0.000000093 14 1 -0.000000064 0.000000022 -0.000000023 15 1 0.000000049 -0.000000003 0.000000020 16 1 0.000000019 0.000000076 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001313 RMS 0.000000349 1|1|UNPC-CH-135-49|Freq|RAM1|ZDO|C6H10|PA07|17-Dec-2009|0||# opt=(calc all,qst3,noeigen) freq am1 geom=connectivity||AlderOpt||0,1|C,-0.17898 51561,-0.0518073406,0.1276517717|C,0.1766574869,0.0243766132,1.4607887 346|C,1.5165820928,-0.0157626894,1.855677707|C,2.533035117,-0.13305241 12,0.9269115355|C,2.1660367154,1.6189056026,-0.2076526143|C,0.84007346 58,1.6586387573,-0.5984094295|H,0.3943838279,-0.6677445191,-0.58196408 62|H,-1.213045627,0.1598241718,-0.1780960478|H,1.7609060083,0.21722647 13,2.9045236687|H,-0.5837518315,0.2874615201,2.2135303035|H,2.40277204 68,-0.7279162098,0.0099307572|H,3.5775873204,0.0163145829,1.2337517933 |H,0.562114867,1.3910616862,-1.6287593222|H,0.1330592882,2.3210697851, -0.0782977912|H,2.9427017024,1.319718715,-0.9272066248|H,2.5136647659, 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,0.00000006,0.00000006,0.00000009,-0.00000016,0.00000003,0.00000008,0. 00000010,-0.00000007,0.00000007,0.00000006,-0.00000009,0.00000006,-0.0 0000004,0.00000006,0.00000009,-0.00000011,-0.00000002,-0.00000008,0.00 000009,0.00000006,-0.00000002,0.00000002,-0.00000005,0.,-0.00000002,-0 .00000002,-0.00000008,0.00000001|||@ The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 17 16:30:38 2009. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; -------- AlderOpt -------- Redundant internal coordinates taken from checkpoint file: H:\Stuff\Module 3\AlderOpt.chk Charge = 0 Multiplicity = 1 C,0,-0.1789851561,-0.0518073406,0.1276517717 C,0,0.1766574869,0.0243766132,1.4607887346 C,0,1.5165820928,-0.0157626894,1.855677707 C,0,2.533035117,-0.1330524112,0.9269115355 C,0,2.1660367154,1.6189056026,-0.2076526143 C,0,0.8400734658,1.6586387573,-0.5984094295 H,0,0.3943838279,-0.6677445191,-0.5819640862 H,0,-1.213045627,0.1598241718,-0.1780960478 H,0,1.7609060083,0.2172264713,2.9045236687 H,0,-0.5837518315,0.2874615201,2.2135303035 H,0,2.4027720468,-0.7279162098,0.0099307572 H,0,3.5775873204,0.0163145829,1.2337517933 H,0,0.562114867,1.3910616862,-1.6287593222 H,0,0.1330592882,2.3210697851,-0.0782977912 H,0,2.9427017024,1.319718715,-0.9272066248 H,0,2.5136647659,2.2497406747,0.6232517544 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1193 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1008 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0989 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3975 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.1018 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3819 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1018 calculate D2E/DX2 analytically ! ! R9 R(4,5) 2.1193 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.1008 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.0989 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3829 calculate D2E/DX2 analytically ! ! R13 R(5,15) 1.1002 calculate D2E/DX2 analytically ! ! R14 R(5,16) 1.0996 calculate D2E/DX2 analytically ! ! R15 R(6,13) 1.1002 calculate D2E/DX2 analytically ! ! R16 R(6,14) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 99.3386 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.2463 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 119.9993 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 88.8703 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 101.6381 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 114.7432 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.1842 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 119.6452 calculate D2E/DX2 analytically ! ! A9 A(3,2,10) 118.393 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.1842 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 118.393 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 119.6452 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 99.3389 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 121.2463 calculate D2E/DX2 analytically ! ! A15 A(3,4,12) 119.9992 calculate D2E/DX2 analytically ! ! A16 A(5,4,11) 88.87 calculate D2E/DX2 analytically ! ! A17 A(5,4,12) 101.6381 calculate D2E/DX2 analytically ! ! A18 A(11,4,12) 114.7431 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.9417 calculate D2E/DX2 analytically ! ! A20 A(4,5,15) 90.1765 calculate D2E/DX2 analytically ! ! A21 A(4,5,16) 90.8582 calculate D2E/DX2 analytically ! ! A22 A(6,5,15) 119.991 calculate D2E/DX2 analytically ! ! A23 A(6,5,16) 120.009 calculate D2E/DX2 analytically ! ! A24 A(15,5,16) 115.2787 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 109.9414 calculate D2E/DX2 analytically ! ! A26 A(1,6,13) 90.1761 calculate D2E/DX2 analytically ! ! A27 A(1,6,14) 90.8588 calculate D2E/DX2 analytically ! ! A28 A(5,6,13) 119.9911 calculate D2E/DX2 analytically ! ! A29 A(5,6,14) 120.009 calculate D2E/DX2 analytically ! ! A30 A(13,6,14) 115.2787 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -59.7648 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,10) 109.973 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 34.6171 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,10) -155.645 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) -169.0946 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,10) 0.6432 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 51.8394 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) 174.0387 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) -70.6766 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -69.6637 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,13) 52.5356 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,14) 167.8203 calculate D2E/DX2 analytically ! ! D13 D(8,1,6,5) 175.2895 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,13) -62.5112 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,14) 52.7735 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -0.0001 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) 169.8627 calculate D2E/DX2 analytically ! ! D18 D(10,2,3,4) -169.8629 calculate D2E/DX2 analytically ! ! D19 D(10,2,3,9) -0.0001 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 59.7644 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) -34.6174 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,12) 169.0944 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,5) -109.9734 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,11) 155.6448 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,12) -0.6434 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) -51.8374 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,15) -174.0368 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,16) 70.6784 calculate D2E/DX2 analytically ! ! D29 D(11,4,5,6) 69.6658 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,15) -52.5337 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,16) -167.8185 calculate D2E/DX2 analytically ! ! D32 D(12,4,5,6) -175.2875 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,15) 62.513 calculate D2E/DX2 analytically ! ! D34 D(12,4,5,16) -52.7717 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) -0.0012 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,13) -102.3093 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,14) 103.1758 calculate D2E/DX2 analytically ! ! D38 D(15,5,6,1) 102.3076 calculate D2E/DX2 analytically ! ! D39 D(15,5,6,13) -0.0005 calculate D2E/DX2 analytically ! ! D40 D(15,5,6,14) -154.5154 calculate D2E/DX2 analytically ! ! D41 D(16,5,6,1) -103.1775 calculate D2E/DX2 analytically ! ! D42 D(16,5,6,13) 154.5144 calculate D2E/DX2 analytically ! ! D43 D(16,5,6,14) -0.0006 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178985 -0.051807 0.127652 2 6 0 0.176657 0.024377 1.460789 3 6 0 1.516582 -0.015763 1.855678 4 6 0 2.533035 -0.133052 0.926912 5 6 0 2.166037 1.618906 -0.207653 6 6 0 0.840073 1.658639 -0.598409 7 1 0 0.394384 -0.667745 -0.581964 8 1 0 -1.213046 0.159824 -0.178096 9 1 0 1.760906 0.217226 2.904524 10 1 0 -0.583752 0.287462 2.213530 11 1 0 2.402772 -0.727916 0.009931 12 1 0 3.577587 0.016315 1.233752 13 1 0 0.562115 1.391062 -1.628759 14 1 0 0.133059 2.321070 -0.078298 15 1 0 2.942702 1.319719 -0.927207 16 1 0 2.513665 2.249741 0.623252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381861 0.000000 3 C 2.421223 1.397479 0.000000 4 C 2.828510 2.421224 1.381861 0.000000 5 C 2.898765 3.046941 2.711321 2.119264 0.000000 6 C 2.119262 2.711315 3.046937 2.898772 1.382913 7 H 1.100766 2.167781 2.761613 2.671410 2.916784 8 H 1.098886 2.153036 3.408509 3.916623 3.680759 9 H 3.398025 2.152070 1.101842 2.151704 3.437219 10 H 2.151704 1.101842 2.152070 3.398026 3.898231 11 H 2.671414 2.761615 2.167782 1.100766 2.368746 12 H 3.916623 3.408509 2.153036 1.098886 2.576513 13 H 2.390833 3.400252 3.877043 3.569160 2.154999 14 H 2.402152 2.765047 3.333944 3.576737 2.154708 15 H 3.569137 3.877039 3.400261 2.390842 1.100218 16 H 3.576745 3.333964 2.765059 2.402142 1.099636 6 7 8 9 10 6 C 0.000000 7 H 2.368748 0.000000 8 H 2.576511 1.852514 0.000000 9 H 3.898223 3.847876 4.283717 0.000000 10 H 3.437210 3.111906 2.476324 2.445368 0.000000 11 H 2.916805 2.094656 3.727945 3.111905 3.847878 12 H 3.680764 3.727941 4.996406 2.476323 4.283717 13 H 1.100218 2.315728 2.602223 4.833802 4.158622 14 H 1.099636 3.042200 2.548125 3.996657 3.146722 15 H 2.154999 3.250096 4.379128 4.158640 4.833804 16 H 2.154708 3.802054 4.347215 3.146738 3.996688 11 12 13 14 15 11 H 0.000000 12 H 1.852514 0.000000 13 H 3.250137 4.379152 0.000000 14 H 3.802065 4.347200 1.858207 0.000000 15 H 2.315720 2.602246 2.482833 3.101200 0.000000 16 H 3.042187 2.548104 3.101198 2.482850 1.858207 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.383707 -1.414256 0.512291 2 6 0 -1.255079 -0.698751 -0.286647 3 6 0 -1.255091 0.698728 -0.286652 4 6 0 -0.383733 1.414255 0.512283 5 6 0 1.456000 0.691466 -0.252073 6 6 0 1.456006 -0.691446 -0.252087 7 1 0 -0.089380 -1.047321 1.507488 8 1 0 -0.272212 -2.498203 0.370245 9 1 0 -1.843093 1.222665 -1.057236 10 1 0 -1.843074 -1.222703 -1.057226 11 1 0 -0.089405 1.047335 1.507484 12 1 0 -0.272256 2.498203 0.370226 13 1 0 2.000806 -1.241413 0.529711 14 1 0 1.300723 -1.241405 -1.191573 15 1 0 2.000789 1.241420 0.529743 16 1 0 1.300721 1.241444 -1.191547 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764088 3.8583254 2.4541321 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1995152753 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the checkpoint file: H:\Stuff\Module 3\AlderOpt.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111654644906 A.U. after 2 cycles Convg = 0.4824D-09 -V/T = 1.0021 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.32D-09 Max=1.36D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36475 -1.17080 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169138 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165122 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165123 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169138 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212139 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212138 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.890071 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897615 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.878540 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878539 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.890071 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897616 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.895378 0.000000 0.000000 0.000000 14 H 0.000000 0.891996 0.000000 0.000000 15 H 0.000000 0.000000 0.895379 0.000000 16 H 0.000000 0.000000 0.000000 0.891996 Mulliken atomic charges: 1 1 C -0.169138 2 C -0.165122 3 C -0.165123 4 C -0.169138 5 C -0.212139 6 C -0.212138 7 H 0.109929 8 H 0.102385 9 H 0.121460 10 H 0.121461 11 H 0.109929 12 H 0.102384 13 H 0.104622 14 H 0.108004 15 H 0.104621 16 H 0.108004 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043175 2 C -0.043662 3 C -0.043662 4 C 0.043175 5 C 0.000486 6 C 0.000488 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.032819 2 C -0.168941 3 C -0.168940 4 C -0.032819 5 C -0.129077 6 C -0.129075 7 H 0.044898 8 H 0.067333 9 H 0.101528 10 H 0.101528 11 H 0.044898 12 H 0.067333 13 H 0.064625 14 H 0.052432 15 H 0.064624 16 H 0.052433 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079413 2 C -0.067412 3 C -0.067412 4 C 0.079413 5 C -0.012021 6 C -0.012018 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= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= 0.0000 Z= 0.1266 Tot= 0.5605 N-N= 1.421995152753D+02 E-N=-2.092175299890D+02 KE=-5.255005154620D+01 Exact polarizability: 66.763 0.000 74.362 8.393 0.000 41.026 Approx polarizability: 55.348 0.000 63.271 7.301 0.000 28.363 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -956.2255 -1.6627 -0.0752 -0.0032 0.0190 1.9453 Low frequencies --- 2.2002 147.2406 246.6347 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3288809 1.4055499 1.2374270 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -956.2255 147.2406 246.6347 Red. masses -- 6.2257 1.9527 4.8563 Frc consts -- 3.3540 0.0249 0.1740 IR Inten -- 5.6240 0.2692 0.3400 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.09 -0.08 0.05 0.04 0.06 0.25 0.16 -0.09 2 6 -0.03 0.09 -0.04 0.00 -0.02 0.05 0.12 0.08 -0.05 3 6 -0.03 -0.09 -0.04 0.00 -0.02 -0.05 -0.12 0.08 0.05 4 6 0.31 -0.09 -0.08 -0.05 0.04 -0.06 -0.25 0.16 0.09 5 6 -0.29 0.13 0.12 0.06 -0.02 0.17 -0.03 -0.23 -0.03 6 6 -0.29 -0.13 0.12 -0.06 -0.02 -0.17 0.03 -0.23 0.03 7 1 -0.27 -0.08 0.16 0.11 0.12 0.02 0.07 0.14 -0.02 8 1 0.08 0.05 -0.05 0.04 0.03 0.14 0.25 0.15 -0.06 9 1 -0.12 0.05 0.13 0.02 -0.08 -0.11 -0.22 0.03 0.09 10 1 -0.12 -0.05 0.13 -0.02 -0.08 0.11 0.22 0.03 -0.09 11 1 -0.27 0.08 0.16 -0.11 0.12 -0.02 -0.07 0.14 0.02 12 1 0.08 -0.05 -0.05 -0.04 0.03 -0.14 -0.25 0.15 0.06 13 1 0.21 0.06 -0.09 -0.02 -0.26 -0.37 0.14 -0.15 0.03 14 1 0.22 0.06 -0.09 -0.21 0.23 -0.29 0.19 -0.27 0.02 15 1 0.21 -0.06 -0.09 0.02 -0.26 0.37 -0.14 -0.15 -0.03 16 1 0.22 -0.06 -0.09 0.21 0.23 0.29 -0.19 -0.27 -0.02 4 5 6 A A A Frequencies -- 272.3911 389.6320 422.1015 Red. masses -- 2.8226 2.8256 2.0646 Frc consts -- 0.1234 0.2527 0.2167 IR Inten -- 0.4650 0.0431 2.4979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.16 0.01 0.24 0.05 -0.04 0.00 0.05 2 6 0.17 0.00 -0.08 -0.10 0.00 -0.06 0.11 -0.03 -0.12 3 6 0.17 0.00 -0.08 -0.10 0.00 -0.06 -0.11 -0.03 0.12 4 6 -0.03 -0.03 0.16 0.01 -0.24 0.05 0.04 0.00 -0.05 5 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 0.12 0.02 -0.02 6 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 -0.12 0.02 0.02 7 1 -0.12 0.12 0.14 -0.01 0.47 -0.02 -0.28 0.02 0.12 8 1 -0.05 0.01 0.29 0.08 0.21 0.33 0.09 0.01 0.07 9 1 0.38 0.02 -0.23 -0.11 0.12 0.04 -0.39 0.00 0.35 10 1 0.38 -0.02 -0.23 -0.11 -0.12 0.04 0.39 0.00 -0.35 11 1 -0.12 -0.12 0.14 -0.01 -0.47 -0.02 0.28 0.02 -0.12 12 1 -0.05 -0.01 0.29 0.08 -0.21 0.33 -0.09 0.01 -0.07 13 1 -0.03 -0.01 -0.14 0.07 -0.01 -0.01 -0.17 -0.04 0.02 14 1 -0.25 0.00 -0.06 0.05 -0.01 0.00 -0.20 0.05 0.02 15 1 -0.03 0.01 -0.14 0.07 0.01 -0.01 0.17 -0.04 -0.02 16 1 -0.25 0.00 -0.06 0.05 0.01 0.00 0.20 0.05 -0.02 7 8 9 A A A Frequencies -- 506.0017 629.6326 685.4400 Red. masses -- 3.5555 2.0822 1.0990 Frc consts -- 0.5364 0.4863 0.3042 IR Inten -- 0.8480 0.5525 1.2971 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 -0.08 0.02 -0.07 0.07 0.00 0.00 0.01 2 6 -0.07 -0.02 0.09 0.11 0.11 0.12 0.01 0.00 0.02 3 6 0.07 -0.02 -0.09 -0.11 0.11 -0.12 0.01 0.00 0.02 4 6 -0.13 0.00 0.08 -0.02 -0.07 -0.07 0.00 0.00 0.01 5 6 0.26 0.04 -0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 6 6 -0.26 0.04 0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 7 1 0.02 -0.18 0.02 0.08 -0.48 0.19 -0.01 0.03 0.01 8 1 0.15 0.01 -0.24 -0.13 -0.05 -0.31 0.00 0.00 0.05 9 1 0.25 -0.07 -0.25 -0.24 0.03 -0.06 0.03 0.00 0.00 10 1 -0.25 -0.07 0.25 0.24 0.03 0.06 0.03 0.00 0.00 11 1 -0.02 -0.18 -0.02 -0.08 -0.48 -0.19 -0.01 -0.03 0.01 12 1 -0.15 0.01 0.24 0.13 -0.05 0.31 0.00 0.00 0.05 13 1 -0.24 0.03 0.11 0.03 -0.01 -0.03 -0.38 0.11 0.29 14 1 -0.24 0.02 0.10 -0.03 0.01 0.00 0.48 -0.11 -0.06 15 1 0.24 0.03 -0.11 -0.03 -0.01 0.03 -0.38 -0.11 0.29 16 1 0.24 0.02 -0.10 0.03 0.01 0.00 0.48 0.11 -0.06 10 11 12 A A A Frequencies -- 729.4819 816.7564 876.3330 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2714 0.3663 0.3664 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.02 -0.04 -0.03 0.00 0.00 0.00 2 6 -0.05 0.00 0.04 0.07 0.02 -0.02 0.01 0.00 0.00 3 6 -0.05 0.00 0.04 -0.07 0.02 0.02 0.01 0.00 0.00 4 6 0.00 -0.03 0.02 -0.02 -0.04 0.03 0.00 0.00 0.00 5 6 0.02 0.00 -0.02 0.04 0.01 -0.02 0.01 0.00 0.02 6 6 0.02 0.00 -0.02 -0.04 0.01 0.02 0.01 0.00 0.02 7 1 -0.25 -0.14 0.15 0.36 0.12 -0.18 -0.04 0.01 0.01 8 1 0.35 0.11 -0.30 -0.44 -0.13 0.30 -0.01 0.00 0.02 9 1 0.31 -0.03 -0.26 0.04 0.01 -0.07 -0.03 0.00 0.03 10 1 0.31 0.03 -0.26 -0.04 0.01 0.07 -0.03 0.00 0.03 11 1 -0.25 0.14 0.15 -0.36 0.12 0.18 -0.04 -0.01 0.01 12 1 0.35 -0.11 -0.30 0.44 -0.13 -0.30 -0.01 0.00 0.02 13 1 0.00 -0.02 -0.02 -0.04 0.03 0.04 -0.23 -0.42 -0.13 14 1 -0.01 0.01 -0.02 -0.04 -0.02 0.04 0.09 0.42 -0.26 15 1 0.00 0.02 -0.02 0.04 0.03 -0.04 -0.23 0.42 -0.13 16 1 -0.01 -0.01 -0.02 0.04 -0.02 -0.04 0.09 -0.42 -0.26 13 14 15 A A A Frequencies -- 916.1887 923.2270 938.4612 Red. masses -- 1.2152 1.1521 1.0718 Frc consts -- 0.6010 0.5786 0.5561 IR Inten -- 2.2576 29.2443 0.9497 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.04 -0.02 -0.01 0.03 0.00 0.00 -0.01 2 6 0.01 -0.03 0.02 0.05 -0.01 -0.05 -0.01 0.00 -0.01 3 6 0.01 0.03 0.02 0.05 0.01 -0.05 0.01 0.00 0.01 4 6 0.03 -0.01 -0.04 -0.02 0.01 0.03 0.00 0.00 0.01 5 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.02 0.00 -0.05 6 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.02 0.00 0.05 7 1 0.34 0.20 -0.20 -0.25 -0.01 0.09 0.06 0.00 -0.02 8 1 0.32 0.05 -0.02 0.37 0.05 -0.13 0.01 0.01 -0.03 9 1 0.08 -0.02 -0.06 -0.38 0.05 0.32 0.01 0.02 0.03 10 1 0.08 0.02 -0.06 -0.38 -0.05 0.32 -0.01 0.02 -0.03 11 1 0.34 -0.20 -0.20 -0.25 0.01 0.09 -0.06 0.00 0.02 12 1 0.32 -0.05 -0.02 0.37 -0.05 -0.13 -0.01 0.01 0.03 13 1 -0.29 -0.05 0.13 -0.08 0.01 0.05 0.42 0.03 -0.22 14 1 -0.27 0.00 0.09 -0.09 -0.04 0.03 -0.49 -0.04 0.14 15 1 -0.29 0.05 0.13 -0.08 -0.01 0.05 -0.42 0.03 0.22 16 1 -0.27 0.00 0.09 -0.09 0.04 0.03 0.49 -0.04 -0.14 16 17 18 A A A Frequencies -- 984.3556 992.5141 1046.3872 Red. masses -- 1.4585 1.2844 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6405 2.4789 1.3732 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 0.01 -0.09 -0.04 0.03 0.00 -0.01 2 6 -0.11 -0.02 0.08 -0.03 -0.03 0.02 -0.01 0.00 0.00 3 6 0.11 -0.02 -0.08 -0.03 0.03 0.02 0.01 0.00 0.00 4 6 -0.02 0.01 0.02 0.01 0.09 -0.04 -0.03 0.00 0.01 5 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.03 6 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 7 1 0.17 0.02 -0.07 -0.29 0.29 -0.06 -0.36 -0.10 0.15 8 1 -0.15 -0.02 0.06 0.26 -0.11 0.42 -0.27 -0.06 0.16 9 1 -0.49 0.05 0.42 0.02 -0.13 -0.12 0.04 0.02 -0.01 10 1 0.49 0.05 -0.42 0.02 0.13 -0.12 -0.04 0.02 0.01 11 1 -0.17 0.02 0.07 -0.29 -0.29 -0.06 0.36 -0.10 -0.15 12 1 0.15 -0.02 -0.06 0.26 0.11 0.42 0.27 -0.06 -0.16 13 1 0.01 0.02 0.00 0.12 0.03 -0.06 0.32 0.07 -0.17 14 1 0.04 0.00 0.00 0.07 0.01 -0.03 0.26 0.12 -0.11 15 1 -0.01 0.02 0.00 0.12 -0.03 -0.06 -0.32 0.07 0.17 16 1 -0.04 0.00 0.00 0.07 -0.01 -0.03 -0.26 0.12 0.11 19 20 21 A A A Frequencies -- 1088.5060 1100.6196 1101.1084 Red. masses -- 1.5751 1.2070 1.3600 Frc consts -- 1.0996 0.8614 0.9715 IR Inten -- 0.1024 35.2565 0.0445 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.09 0.05 0.06 0.02 -0.04 0.05 0.06 -0.02 2 6 -0.01 -0.06 -0.08 0.00 0.01 0.02 -0.02 -0.04 -0.02 3 6 0.01 -0.06 0.08 0.00 -0.01 0.02 0.02 -0.04 0.02 4 6 0.04 0.09 -0.05 0.06 -0.02 -0.04 -0.05 0.06 0.02 5 6 0.04 -0.01 -0.01 0.04 0.00 -0.02 -0.08 0.01 0.02 6 6 -0.04 -0.01 0.01 0.04 0.00 -0.02 0.08 0.01 -0.02 7 1 0.37 -0.22 0.02 -0.34 -0.05 0.10 -0.24 -0.19 0.15 8 1 -0.21 0.11 -0.36 -0.26 -0.04 0.12 -0.38 0.00 -0.01 9 1 0.01 -0.21 -0.02 0.01 -0.05 -0.01 0.00 -0.14 -0.04 10 1 -0.01 -0.21 0.02 0.01 0.05 -0.01 0.00 -0.14 0.04 11 1 -0.37 -0.22 -0.02 -0.34 0.05 0.10 0.24 -0.19 -0.15 12 1 0.21 0.11 0.36 -0.27 0.04 0.12 0.38 0.00 0.01 13 1 0.12 0.04 -0.06 -0.31 -0.09 0.15 -0.28 -0.10 0.13 14 1 0.20 0.01 -0.04 -0.35 -0.11 0.11 -0.30 -0.04 0.07 15 1 -0.12 0.04 0.06 -0.31 0.09 0.15 0.28 -0.10 -0.13 16 1 -0.20 0.01 0.04 -0.35 0.11 0.11 0.30 -0.04 -0.07 22 23 24 A A A Frequencies -- 1170.6388 1208.3173 1268.0145 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0806 0.2402 0.4084 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 -0.05 0.01 0.05 0.00 0.06 2 6 0.00 0.00 0.00 -0.05 -0.05 -0.03 -0.01 -0.04 -0.02 3 6 0.00 0.00 0.00 -0.05 0.05 -0.03 0.01 -0.04 0.02 4 6 -0.01 0.00 0.00 0.02 0.05 0.01 -0.05 0.00 -0.06 5 6 0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 6 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 7 1 -0.07 -0.03 0.03 0.01 -0.10 0.03 0.12 -0.18 0.10 8 1 -0.01 0.00 0.02 0.04 -0.06 0.11 0.00 -0.01 0.05 9 1 0.01 0.00 0.00 0.22 0.62 0.16 0.26 0.56 0.22 10 1 -0.01 0.00 0.00 0.22 -0.62 0.16 -0.26 0.56 -0.22 11 1 0.07 -0.03 -0.03 0.01 0.10 0.03 -0.12 -0.18 -0.10 12 1 0.01 0.00 -0.02 0.04 0.06 0.11 0.00 -0.01 -0.05 13 1 0.13 0.47 0.10 -0.04 -0.01 0.02 -0.05 -0.02 0.02 14 1 -0.03 -0.45 0.15 -0.03 -0.01 0.01 -0.01 0.00 0.00 15 1 -0.13 0.47 -0.10 -0.04 0.01 0.02 0.05 -0.02 -0.02 16 1 0.03 -0.45 -0.15 -0.03 0.01 0.01 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1353.6941 1370.8629 1393.0717 Red. masses -- 1.1965 1.2489 1.1026 Frc consts -- 1.2918 1.3828 1.2607 IR Inten -- 0.0219 0.4080 0.7288 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.04 -0.04 0.00 -0.04 -0.02 0.02 -0.03 2 6 0.04 0.02 0.04 0.05 0.05 0.05 -0.03 0.03 -0.03 3 6 0.04 -0.02 0.04 0.05 -0.05 0.05 0.03 0.03 0.03 4 6 -0.02 -0.02 -0.04 -0.04 0.00 -0.04 0.02 0.02 0.03 5 6 -0.01 -0.06 0.00 -0.01 0.02 0.01 0.00 0.03 0.00 6 6 -0.01 0.06 0.00 -0.01 -0.02 0.01 0.00 0.03 0.00 7 1 -0.16 0.19 -0.06 -0.15 0.36 -0.14 0.13 -0.40 0.10 8 1 -0.10 0.03 -0.11 -0.08 0.04 -0.22 0.22 -0.03 0.40 9 1 0.09 0.13 0.10 0.14 0.18 0.13 -0.03 -0.13 -0.03 10 1 0.09 -0.13 0.10 0.14 -0.18 0.13 0.03 -0.13 0.03 11 1 -0.16 -0.19 -0.06 -0.15 -0.36 -0.14 -0.13 -0.40 -0.10 12 1 -0.10 -0.03 -0.11 -0.08 -0.04 -0.22 -0.22 -0.03 -0.40 13 1 0.08 0.39 0.16 0.02 -0.25 -0.17 -0.02 -0.17 -0.12 14 1 -0.07 0.39 -0.17 0.11 -0.26 0.12 0.07 -0.16 0.09 15 1 0.08 -0.39 0.16 0.02 0.25 -0.17 0.02 -0.17 0.12 16 1 -0.07 -0.39 -0.17 0.11 0.26 0.12 -0.07 -0.16 -0.09 28 29 30 A A A Frequencies -- 1395.6022 1484.0965 1540.6073 Red. masses -- 1.1157 1.8383 3.7963 Frc consts -- 1.2803 2.3855 5.3088 IR Inten -- 0.2955 0.9728 3.6779 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.08 -0.08 0.11 -0.06 -0.04 0.01 2 6 0.01 -0.01 0.02 -0.06 -0.07 -0.05 -0.01 0.20 -0.01 3 6 -0.01 -0.01 -0.02 -0.06 0.07 -0.05 -0.01 -0.20 -0.01 4 6 -0.01 -0.01 -0.01 0.08 0.08 0.11 -0.06 0.04 0.01 5 6 0.01 0.06 0.00 0.02 0.05 -0.01 0.06 0.28 -0.02 6 6 -0.01 0.06 0.00 0.02 -0.05 -0.01 0.06 -0.28 -0.02 7 1 -0.08 0.17 -0.04 -0.03 0.42 -0.07 0.19 0.02 -0.08 8 1 -0.10 0.01 -0.17 -0.20 -0.03 -0.43 0.21 0.00 0.09 9 1 0.02 0.06 0.02 -0.09 -0.07 -0.12 0.12 0.05 0.06 10 1 -0.02 0.06 -0.02 -0.09 0.07 -0.12 0.12 -0.05 0.06 11 1 0.08 0.17 0.04 -0.03 -0.42 -0.07 0.19 -0.02 -0.08 12 1 0.10 0.01 0.17 -0.20 0.03 -0.43 0.21 0.00 0.09 13 1 -0.03 -0.36 -0.27 -0.05 0.04 0.10 -0.08 0.11 0.33 14 1 0.16 -0.37 0.22 -0.08 0.04 -0.04 -0.28 0.12 -0.18 15 1 0.03 -0.36 0.27 -0.05 -0.04 0.10 -0.08 -0.11 0.33 16 1 -0.16 -0.37 -0.22 -0.08 -0.04 -0.04 -0.28 -0.12 -0.18 31 32 33 A A A Frequencies -- 1689.7200 1720.4359 3144.6600 Red. masses -- 6.6524 8.8676 1.0978 Frc consts -- 11.1907 15.4644 6.3963 IR Inten -- 3.8896 0.0622 0.0033 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.19 0.20 0.09 -0.15 0.12 0.00 0.01 0.01 2 6 -0.23 0.21 -0.22 -0.13 0.43 -0.12 0.00 0.00 0.00 3 6 0.23 0.21 0.22 -0.13 -0.43 -0.12 0.00 0.00 0.00 4 6 -0.19 -0.19 -0.20 0.09 0.15 0.12 0.00 0.01 -0.01 5 6 -0.01 0.01 0.01 0.02 -0.31 -0.01 0.02 0.00 0.06 6 6 0.01 0.01 -0.01 0.02 0.31 -0.01 -0.02 0.00 -0.06 7 1 0.06 0.21 0.09 0.12 0.18 -0.01 -0.05 -0.06 -0.17 8 1 -0.04 -0.16 -0.16 0.08 -0.10 0.03 0.01 -0.09 -0.01 9 1 -0.05 -0.36 0.01 0.07 0.00 -0.01 -0.05 0.04 -0.06 10 1 0.05 -0.36 -0.01 0.07 0.00 -0.01 0.05 0.04 0.06 11 1 -0.06 0.21 -0.09 0.12 -0.18 -0.01 0.05 -0.06 0.17 12 1 0.04 -0.16 0.16 0.08 0.10 0.03 -0.01 -0.09 0.01 13 1 -0.05 -0.02 0.02 -0.13 -0.03 -0.14 0.25 -0.26 0.34 14 1 -0.01 -0.01 0.01 0.03 -0.03 0.18 0.06 0.24 0.38 15 1 0.05 -0.02 -0.02 -0.13 0.03 -0.14 -0.25 -0.26 -0.34 16 1 0.01 -0.01 -0.01 0.03 0.03 0.18 -0.06 0.24 -0.38 34 35 36 A A A Frequencies -- 3149.1889 3150.6587 3174.1993 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3911 6.3833 6.5811 IR Inten -- 3.0277 0.7795 7.6452 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 -0.01 -0.03 -0.04 0.00 0.00 0.00 2 6 0.01 0.01 0.01 0.01 0.01 0.02 0.00 0.00 0.00 3 6 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 4 6 -0.01 0.04 -0.04 0.01 -0.03 0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 0.01 0.06 6 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 -0.01 0.06 7 1 0.16 0.18 0.52 0.14 0.16 0.45 0.00 0.00 -0.01 8 1 -0.04 0.30 0.02 -0.04 0.28 0.02 0.01 -0.05 -0.01 9 1 -0.14 0.13 -0.18 0.19 -0.17 0.24 0.04 -0.03 0.05 10 1 -0.14 -0.13 -0.18 -0.19 -0.17 -0.24 0.03 0.03 0.05 11 1 0.16 -0.18 0.52 -0.14 0.16 -0.45 0.00 0.00 -0.01 12 1 -0.04 -0.30 0.02 0.04 0.28 -0.02 0.01 0.05 -0.01 13 1 -0.02 0.03 -0.04 0.08 -0.09 0.11 -0.28 0.30 -0.40 14 1 0.00 -0.02 -0.02 0.02 0.08 0.12 -0.05 -0.22 -0.33 15 1 -0.02 -0.03 -0.04 -0.08 -0.09 -0.11 -0.28 -0.30 -0.40 16 1 0.00 0.02 -0.02 -0.02 0.08 -0.12 -0.05 0.22 -0.33 37 38 39 A A A Frequencies -- 3174.5967 3183.4625 3187.2225 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4429 6.4834 6.2884 IR Inten -- 12.3781 42.2177 18.2773 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 2 6 -0.03 -0.02 -0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 3 6 0.03 -0.02 0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 4 6 0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.02 6 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 0.02 7 1 0.08 0.08 0.25 0.07 0.07 0.22 -0.02 -0.03 -0.06 8 1 -0.03 0.21 0.02 -0.01 0.09 0.00 -0.01 0.07 0.01 9 1 -0.33 0.29 -0.42 0.35 -0.31 0.45 -0.04 0.04 -0.06 10 1 0.33 0.29 0.42 0.35 0.31 0.45 -0.04 -0.04 -0.06 11 1 -0.08 0.08 -0.25 0.07 -0.07 0.22 -0.02 0.03 -0.06 12 1 0.03 0.21 -0.02 -0.01 -0.09 0.00 -0.01 -0.07 0.01 13 1 0.00 0.00 0.00 0.05 -0.05 0.07 0.19 -0.18 0.29 14 1 0.00 0.01 0.02 -0.01 -0.02 -0.04 -0.09 -0.28 -0.49 15 1 0.00 0.00 0.00 0.05 0.05 0.07 0.19 0.18 0.29 16 1 0.00 0.01 -0.02 -0.01 0.02 -0.04 -0.09 0.28 -0.49 40 41 42 A A A Frequencies -- 3195.8984 3197.8606 3198.5547 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3292 6.3561 6.3320 IR Inten -- 2.1576 4.4136 40.7386 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.01 -0.04 0.02 0.01 -0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.03 -0.02 0.01 0.04 0.02 -0.01 -0.02 -0.01 5 6 0.01 0.03 -0.01 0.00 0.01 0.00 -0.01 -0.03 0.00 6 6 -0.01 0.03 0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 7 1 -0.07 -0.11 -0.25 -0.08 -0.12 -0.29 -0.06 -0.09 -0.21 8 1 -0.05 0.46 0.07 -0.06 0.61 0.09 -0.04 0.37 0.05 9 1 0.01 -0.01 0.02 0.02 -0.02 0.03 0.02 -0.02 0.03 10 1 -0.01 -0.01 -0.02 0.02 0.02 0.03 -0.02 -0.02 -0.03 11 1 0.07 -0.11 0.25 -0.08 0.12 -0.29 0.06 -0.09 0.21 12 1 0.05 0.46 -0.07 -0.06 -0.61 0.09 0.04 0.37 -0.05 13 1 0.14 -0.14 0.21 -0.04 0.04 -0.06 -0.18 0.18 -0.27 14 1 -0.05 -0.16 -0.29 0.01 0.03 0.05 0.06 0.19 0.34 15 1 -0.14 -0.14 -0.21 -0.04 -0.04 -0.06 0.18 0.18 0.27 16 1 0.05 -0.16 0.29 0.01 -0.03 0.05 -0.06 0.19 -0.34 ------------------- - 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 -- 412.37948 467.75246 735.38877 X 0.99964 0.00000 0.02693 Y 0.00000 1.00000 0.00000 Z -0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18517 0.11778 Rotational constants (GHZ): 4.37641 3.85833 2.45413 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.5 (Joules/Mol) 88.86844 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.85 354.85 391.91 560.59 607.31 (Kelvin) 728.02 905.90 986.19 1049.56 1175.13 1260.85 1318.19 1328.32 1350.23 1416.27 1428.00 1505.52 1566.12 1583.54 1584.25 1684.29 1738.50 1824.39 1947.66 1972.36 2004.32 2007.96 2135.28 2216.59 2431.13 2475.32 4524.46 4530.97 4533.09 4566.96 4567.53 4580.29 4585.70 4598.18 4601.00 4602.00 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.989 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207872D-51 -51.682205 -119.002674 Total V=0 0.287564D+14 13.458734 30.989881 Vib (Bot) 0.527517D-64 -64.277764 -148.005020 Vib (Bot) 1 0.137821D+01 0.139317 0.320788 Vib (Bot) 2 0.792594D+00 -0.100949 -0.232444 Vib (Bot) 3 0.708632D+00 -0.149579 -0.344418 Vib (Bot) 4 0.460892D+00 -0.336401 -0.774591 Vib (Bot) 5 0.415320D+00 -0.381618 -0.878707 Vib (Bot) 6 0.323073D+00 -0.490699 -1.129876 Vib (V=0) 0.729753D+01 0.863176 1.987535 Vib (V=0) 1 0.196611D+01 0.293607 0.676056 Vib (V=0) 2 0.143713D+01 0.157495 0.362645 Vib (V=0) 3 0.136727D+01 0.135855 0.312817 Vib (V=0) 4 0.118002D+01 0.071888 0.165528 Vib (V=0) 5 0.114999D+01 0.060695 0.139756 Vib (V=0) 6 0.109530D+01 0.039531 0.091024 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134822D+06 5.129761 11.811712 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000072 0.000000480 0.000000132 2 6 0.000000929 -0.000000277 0.000000332 3 6 -0.000000715 -0.000000111 -0.000000340 4 6 -0.000000243 0.000000338 0.000000135 5 6 0.000001313 0.000000159 0.000000348 6 6 -0.000001108 -0.000000346 -0.000000589 7 1 -0.000000150 -0.000000027 -0.000000062 8 1 -0.000000060 -0.000000092 0.000000158 9 1 -0.000000027 -0.000000080 -0.000000100 10 1 0.000000074 -0.000000070 -0.000000061 11 1 0.000000093 -0.000000061 0.000000041 12 1 -0.000000056 -0.000000088 0.000000114 13 1 0.000000019 0.000000080 -0.000000093 14 1 -0.000000064 0.000000022 -0.000000023 15 1 0.000000049 -0.000000003 0.000000020 16 1 0.000000019 0.000000076 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001313 RMS 0.000000349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001310 RMS 0.000000198 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. Eigenvalues --- -0.09594 0.00173 0.01117 0.01185 0.01221 Eigenvalues --- 0.01774 0.02022 0.02445 0.02949 0.03090 Eigenvalues --- 0.03323 0.03446 0.03589 0.04541 0.04689 Eigenvalues --- 0.04858 0.05282 0.05369 0.05526 0.06489 Eigenvalues --- 0.06679 0.06758 0.08097 0.10013 0.11567 Eigenvalues --- 0.11661 0.13406 0.15901 0.34582 0.34605 Eigenvalues --- 0.34658 0.34681 0.35458 0.36050 0.36505 Eigenvalues --- 0.36919 0.37147 0.37438 0.46856 0.60910 Eigenvalues --- 0.61216 0.727091000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D42 D40 R12 1 0.57800 0.57799 0.17505 -0.17504 -0.15641 D21 D3 D24 D4 R5 1 0.15250 -0.15250 0.14058 -0.14058 0.13472 Angle between quadratic step and forces= 78.40 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001025 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 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R2 4.00482 0.00000 0.00000 0.00001 0.00001 4.00483 R3 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R4 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R5 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R6 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R7 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R8 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R9 4.00483 0.00000 0.00000 0.00000 0.00000 4.00483 R10 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R11 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R12 2.61333 0.00000 0.00000 0.00000 0.00000 2.61333 R13 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R14 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R15 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R16 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A1 1.73379 0.00000 0.00000 0.00001 0.00001 1.73379 A2 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A3 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A4 1.55108 0.00000 0.00000 -0.00001 -0.00001 1.55107 A5 1.77392 0.00000 0.00000 0.00000 0.00000 1.77392 A6 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A7 2.11506 0.00000 0.00000 0.00000 0.00000 2.11507 A8 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A9 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A10 2.11506 0.00000 0.00000 0.00000 0.00000 2.11507 A11 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A12 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A13 1.73379 0.00000 0.00000 0.00000 0.00000 1.73379 A14 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A15 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A16 1.55107 0.00000 0.00000 0.00000 0.00000 1.55107 A17 1.77392 0.00000 0.00000 0.00000 0.00000 1.77392 A18 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A19 1.91884 0.00000 0.00000 0.00000 0.00000 1.91884 A20 1.57388 0.00000 0.00000 0.00000 0.00000 1.57387 A21 1.58577 0.00000 0.00000 0.00000 0.00000 1.58578 A22 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A23 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A24 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 A25 1.91884 0.00000 0.00000 0.00000 0.00000 1.91884 A26 1.57387 0.00000 0.00000 0.00000 0.00000 1.57387 A27 1.58579 0.00000 0.00000 -0.00001 -0.00001 1.58578 A28 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A29 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A30 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 D1 -1.04309 0.00000 0.00000 0.00001 0.00001 -1.04308 D2 1.91939 0.00000 0.00000 0.00001 0.00001 1.91940 D3 0.60418 0.00000 0.00000 0.00001 0.00001 0.60419 D4 -2.71652 0.00000 0.00000 0.00001 0.00001 -2.71651 D5 -2.95126 0.00000 0.00000 0.00000 0.00000 -2.95126 D6 0.01123 0.00000 0.00000 0.00000 0.00000 0.01123 D7 0.90477 0.00000 0.00000 -0.00002 -0.00002 0.90475 D8 3.03755 0.00000 0.00000 -0.00002 -0.00002 3.03753 D9 -1.23354 0.00000 0.00000 -0.00002 -0.00002 -1.23356 D10 -1.21586 0.00000 0.00000 -0.00002 -0.00002 -1.21588 D11 0.91692 0.00000 0.00000 -0.00002 -0.00002 0.91690 D12 2.92902 0.00000 0.00000 -0.00002 -0.00002 2.92900 D13 3.05938 0.00000 0.00000 -0.00002 -0.00002 3.05936 D14 -1.09103 0.00000 0.00000 -0.00002 -0.00002 -1.09105 D15 0.92107 0.00000 0.00000 -0.00002 -0.00002 0.92105 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.96466 0.00000 0.00000 0.00000 0.00000 2.96467 D18 -2.96467 0.00000 0.00000 0.00000 0.00000 -2.96467 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 1.04309 0.00000 0.00000 0.00000 0.00000 1.04308 D21 -0.60419 0.00000 0.00000 0.00000 0.00000 -0.60419 D22 2.95125 0.00000 0.00000 0.00000 0.00000 2.95126 D23 -1.91940 0.00000 0.00000 0.00000 0.00000 -1.91940 D24 2.71651 0.00000 0.00000 0.00000 0.00000 2.71651 D25 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D26 -0.90473 0.00000 0.00000 -0.00001 -0.00001 -0.90475 D27 -3.03752 0.00000 0.00000 -0.00001 -0.00001 -3.03753 D28 1.23357 0.00000 0.00000 -0.00001 -0.00001 1.23356 D29 1.21590 0.00000 0.00000 -0.00001 -0.00001 1.21588 D30 -0.91689 0.00000 0.00000 -0.00001 -0.00001 -0.91690 D31 -2.92898 0.00000 0.00000 -0.00001 -0.00001 -2.92900 D32 -3.05934 0.00000 0.00000 -0.00001 -0.00001 -3.05936 D33 1.09106 0.00000 0.00000 -0.00001 -0.00001 1.09105 D34 -0.92104 0.00000 0.00000 -0.00001 -0.00001 -0.92105 D35 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D36 -1.78563 0.00000 0.00000 0.00001 0.00001 -1.78562 D37 1.80076 0.00000 0.00000 0.00001 0.00001 1.80077 D38 1.78561 0.00000 0.00000 0.00001 0.00001 1.78562 D39 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D40 -2.69680 0.00000 0.00000 0.00001 0.00001 -2.69679 D41 -1.80079 0.00000 0.00000 0.00002 0.00002 -1.80077 D42 2.69678 0.00000 0.00000 0.00001 0.00001 2.69679 D43 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000041 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-1.644230D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1193 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1008 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3975 -DE/DX = 0.0 ! ! R6 R(2,10) 1.1018 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1018 -DE/DX = 0.0 ! ! R9 R(4,5) 2.1193 -DE/DX = 0.0 ! ! R10 R(4,11) 1.1008 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0989 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3829 -DE/DX = 0.0 ! ! R13 R(5,15) 1.1002 -DE/DX = 0.0 ! ! R14 R(5,16) 1.0996 -DE/DX = 0.0 ! ! R15 R(6,13) 1.1002 -DE/DX = 0.0 ! ! R16 R(6,14) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,6) 99.3386 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.2463 -DE/DX = 0.0 ! ! A3 A(2,1,8) 119.9993 -DE/DX = 0.0 ! ! A4 A(6,1,7) 88.8703 -DE/DX = 0.0 ! ! A5 A(6,1,8) 101.6381 -DE/DX = 0.0 ! ! A6 A(7,1,8) 114.7432 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.1842 -DE/DX = 0.0 ! ! A8 A(1,2,10) 119.6452 -DE/DX = 0.0 ! ! A9 A(3,2,10) 118.393 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.1842 -DE/DX = 0.0 ! ! A11 A(2,3,9) 118.393 -DE/DX = 0.0 ! ! A12 A(4,3,9) 119.6452 -DE/DX = 0.0 ! ! A13 A(3,4,5) 99.3389 -DE/DX = 0.0 ! ! A14 A(3,4,11) 121.2463 -DE/DX = 0.0 ! ! A15 A(3,4,12) 119.9992 -DE/DX = 0.0 ! ! A16 A(5,4,11) 88.87 -DE/DX = 0.0 ! ! A17 A(5,4,12) 101.6381 -DE/DX = 0.0 ! ! A18 A(11,4,12) 114.7431 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.9417 -DE/DX = 0.0 ! ! A20 A(4,5,15) 90.1765 -DE/DX = 0.0 ! ! A21 A(4,5,16) 90.8582 -DE/DX = 0.0 ! ! A22 A(6,5,15) 119.991 -DE/DX = 0.0 ! ! A23 A(6,5,16) 120.009 -DE/DX = 0.0 ! ! A24 A(15,5,16) 115.2787 -DE/DX = 0.0 ! ! A25 A(1,6,5) 109.9414 -DE/DX = 0.0 ! ! A26 A(1,6,13) 90.1761 -DE/DX = 0.0 ! ! A27 A(1,6,14) 90.8588 -DE/DX = 0.0 ! ! A28 A(5,6,13) 119.9911 -DE/DX = 0.0 ! ! A29 A(5,6,14) 120.009 -DE/DX = 0.0 ! ! A30 A(13,6,14) 115.2787 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -59.7648 -DE/DX = 0.0 ! ! D2 D(6,1,2,10) 109.973 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 34.6171 -DE/DX = 0.0 ! ! D4 D(7,1,2,10) -155.645 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -169.0946 -DE/DX = 0.0 ! ! D6 D(8,1,2,10) 0.6432 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 51.8394 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 174.0387 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) -70.6766 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -69.6637 -DE/DX = 0.0 ! ! D11 D(7,1,6,13) 52.5356 -DE/DX = 0.0 ! ! D12 D(7,1,6,14) 167.8203 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) 175.2895 -DE/DX = 0.0 ! ! D14 D(8,1,6,13) -62.5112 -DE/DX = 0.0 ! ! D15 D(8,1,6,14) 52.7735 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.0001 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 169.8627 -DE/DX = 0.0 ! ! D18 D(10,2,3,4) -169.8629 -DE/DX = 0.0 ! ! D19 D(10,2,3,9) -0.0001 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 59.7644 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -34.6174 -DE/DX = 0.0 ! ! D22 D(2,3,4,12) 169.0944 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) -109.9734 -DE/DX = 0.0 ! ! D24 D(9,3,4,11) 155.6448 -DE/DX = 0.0 ! ! D25 D(9,3,4,12) -0.6434 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -51.8374 -DE/DX = 0.0 ! ! D27 D(3,4,5,15) -174.0368 -DE/DX = 0.0 ! ! D28 D(3,4,5,16) 70.6784 -DE/DX = 0.0 ! ! D29 D(11,4,5,6) 69.6658 -DE/DX = 0.0 ! ! D30 D(11,4,5,15) -52.5337 -DE/DX = 0.0 ! ! D31 D(11,4,5,16) -167.8185 -DE/DX = 0.0 ! ! D32 D(12,4,5,6) -175.2875 -DE/DX = 0.0 ! ! D33 D(12,4,5,15) 62.513 -DE/DX = 0.0 ! ! D34 D(12,4,5,16) -52.7717 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -0.0012 -DE/DX = 0.0 ! ! D36 D(4,5,6,13) -102.3093 -DE/DX = 0.0 ! ! D37 D(4,5,6,14) 103.1758 -DE/DX = 0.0 ! ! D38 D(15,5,6,1) 102.3076 -DE/DX = 0.0 ! ! D39 D(15,5,6,13) -0.0005 -DE/DX = 0.0 ! ! D40 D(15,5,6,14) -154.5154 -DE/DX = 0.0 ! ! D41 D(16,5,6,1) -103.1775 -DE/DX = 0.0 ! ! D42 D(16,5,6,13) 154.5144 -DE/DX = 0.0 ! ! 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00003,0.00000006,0.00000006,0.00000009,-0.00000016,0.00000003,0.000000 08,0.00000010,-0.00000007,0.00000007,0.00000006,-0.00000009,0.00000006 ,-0.00000004,0.00000006,0.00000009,-0.00000011,-0.00000002,-0.00000008 ,0.00000009,0.00000006,-0.00000002,0.00000002,-0.00000005,0.,-0.000000 02,-0.00000002,-0.00000008,0.00000001|||@ The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 17 16:30:39 2009.