Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9420. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex1\product_IRC_pm6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.2484 -0.76936 -0.0924 H 2.04994 -1.14155 0.57205 H 1.50568 -1.12534 -1.10927 C 1.24703 0.77154 -0.09251 H 1.50355 1.12785 -1.10945 H 2.04798 1.14525 0.57179 C -1.25924 0.66782 -0.25683 H -2.06985 1.26458 -0.65956 C -1.25806 -0.67002 -0.25682 H -2.06763 -1.26822 -0.65954 C -0.09144 1.40843 0.32666 H -0.10574 2.47439 0.03156 H -0.17817 1.39536 1.43444 C -0.08898 -1.40858 0.3267 H -0.17577 -1.39567 1.43448 H -0.1014 -2.47457 0.0316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1057 estimate D2E/DX2 ! ! R2 R(1,3) 1.1077 estimate D2E/DX2 ! ! R3 R(1,4) 1.5409 estimate D2E/DX2 ! ! R4 R(1,14) 1.5404 estimate D2E/DX2 ! ! R5 R(4,5) 1.1077 estimate D2E/DX2 ! ! R6 R(4,6) 1.1057 estimate D2E/DX2 ! ! R7 R(4,11) 1.5404 estimate D2E/DX2 ! ! R8 R(7,8) 1.0842 estimate D2E/DX2 ! ! R9 R(7,9) 1.3378 estimate D2E/DX2 ! ! R10 R(7,11) 1.5009 estimate D2E/DX2 ! ! R11 R(9,10) 1.0842 estimate D2E/DX2 ! ! R12 R(9,14) 1.5009 estimate D2E/DX2 ! ! R13 R(11,12) 1.1062 estimate D2E/DX2 ! ! R14 R(11,13) 1.1112 estimate D2E/DX2 ! ! R15 R(14,15) 1.1112 estimate D2E/DX2 ! ! R16 R(14,16) 1.1062 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.9692 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.7131 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.0384 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.7552 estimate D2E/DX2 ! ! A5 A(3,1,14) 108.5461 estimate D2E/DX2 ! ! A6 A(4,1,14) 114.4699 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.7554 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.7132 estimate D2E/DX2 ! ! A9 A(1,4,11) 114.4693 estimate D2E/DX2 ! ! A10 A(5,4,6) 105.9693 estimate D2E/DX2 ! ! A11 A(5,4,11) 108.546 estimate D2E/DX2 ! ! A12 A(6,4,11) 109.0388 estimate D2E/DX2 ! ! A13 A(8,7,9) 123.4422 estimate D2E/DX2 ! ! A14 A(8,7,11) 117.0359 estimate D2E/DX2 ! ! A15 A(9,7,11) 119.5219 estimate D2E/DX2 ! ! A16 A(7,9,10) 123.442 estimate D2E/DX2 ! ! A17 A(7,9,14) 119.5223 estimate D2E/DX2 ! ! A18 A(10,9,14) 117.0357 estimate D2E/DX2 ! ! A19 A(4,11,7) 111.4853 estimate D2E/DX2 ! ! A20 A(4,11,12) 109.6981 estimate D2E/DX2 ! ! A21 A(4,11,13) 109.5253 estimate D2E/DX2 ! ! A22 A(7,11,12) 111.2076 estimate D2E/DX2 ! ! A23 A(7,11,13) 108.7246 estimate D2E/DX2 ! ! A24 A(12,11,13) 106.0379 estimate D2E/DX2 ! ! A25 A(1,14,9) 111.4868 estimate D2E/DX2 ! ! A26 A(1,14,15) 109.525 estimate D2E/DX2 ! ! A27 A(1,14,16) 109.6978 estimate D2E/DX2 ! ! A28 A(9,14,15) 108.7241 estimate D2E/DX2 ! ! A29 A(9,14,16) 111.2073 estimate D2E/DX2 ! ! A30 A(15,14,16) 106.0377 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 115.4937 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0068 estimate D2E/DX2 ! ! D3 D(2,1,4,11) -122.934 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 0.007 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -115.48 estimate D2E/DX2 ! ! D6 D(3,1,4,11) 121.5793 estimate D2E/DX2 ! ! D7 D(14,1,4,5) -121.5658 estimate D2E/DX2 ! ! D8 D(14,1,4,6) 122.9472 estimate D2E/DX2 ! ! D9 D(14,1,4,11) 0.0065 estimate D2E/DX2 ! ! D10 D(2,1,14,9) 163.7511 estimate D2E/DX2 ! ! D11 D(2,1,14,15) 43.3783 estimate D2E/DX2 ! ! D12 D(2,1,14,16) -72.6171 estimate D2E/DX2 ! ! D13 D(3,1,14,9) -81.2404 estimate D2E/DX2 ! ! D14 D(3,1,14,15) 158.3868 estimate D2E/DX2 ! ! D15 D(3,1,14,16) 42.3914 estimate D2E/DX2 ! ! D16 D(4,1,14,9) 40.447 estimate D2E/DX2 ! ! D17 D(4,1,14,15) -79.9259 estimate D2E/DX2 ! ! D18 D(4,1,14,16) 164.0788 estimate D2E/DX2 ! ! D19 D(1,4,11,7) -40.4565 estimate D2E/DX2 ! ! D20 D(1,4,11,12) -164.0878 estimate D2E/DX2 ! ! D21 D(1,4,11,13) 79.9163 estimate D2E/DX2 ! ! D22 D(5,4,11,7) 81.2306 estimate D2E/DX2 ! ! D23 D(5,4,11,12) -42.4007 estimate D2E/DX2 ! ! D24 D(5,4,11,13) -158.3966 estimate D2E/DX2 ! ! D25 D(6,4,11,7) -163.7607 estimate D2E/DX2 ! ! D26 D(6,4,11,12) 72.608 estimate D2E/DX2 ! ! D27 D(6,4,11,13) -43.3879 estimate D2E/DX2 ! ! D28 D(8,7,9,10) 0.0 estimate D2E/DX2 ! ! D29 D(8,7,9,14) -179.8962 estimate D2E/DX2 ! ! D30 D(11,7,9,10) 179.8972 estimate D2E/DX2 ! ! D31 D(11,7,9,14) 0.0009 estimate D2E/DX2 ! ! D32 D(8,7,11,4) -137.3578 estimate D2E/DX2 ! ! D33 D(8,7,11,12) -14.5868 estimate D2E/DX2 ! ! D34 D(8,7,11,13) 101.8001 estimate D2E/DX2 ! ! D35 D(9,7,11,4) 42.7385 estimate D2E/DX2 ! ! D36 D(9,7,11,12) 165.5095 estimate D2E/DX2 ! ! D37 D(9,7,11,13) -78.1036 estimate D2E/DX2 ! ! D38 D(7,9,14,1) -42.7369 estimate D2E/DX2 ! ! D39 D(7,9,14,15) 78.1054 estimate D2E/DX2 ! ! D40 D(7,9,14,16) -165.5084 estimate D2E/DX2 ! ! D41 D(10,9,14,1) 137.3602 estimate D2E/DX2 ! ! D42 D(10,9,14,15) -101.7974 estimate D2E/DX2 ! ! D43 D(10,9,14,16) 14.5887 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.248401 -0.769360 -0.092404 2 1 0 2.049936 -1.141551 0.572045 3 1 0 1.505681 -1.125344 -1.109265 4 6 0 1.247031 0.771544 -0.092510 5 1 0 1.503553 1.127848 -1.109451 6 1 0 2.047980 1.145253 0.571792 7 6 0 -1.259236 0.667815 -0.256827 8 1 0 -2.069853 1.264579 -0.659560 9 6 0 -1.258060 -0.670022 -0.256816 10 1 0 -2.067629 -1.268215 -0.659541 11 6 0 -0.091442 1.408425 0.326663 12 1 0 -0.105737 2.474390 0.031563 13 1 0 -0.178169 1.395356 1.434442 14 6 0 -0.088980 -1.408577 0.326703 15 1 0 -0.175774 -1.395668 1.434479 16 1 0 -0.101396 -2.474565 0.031598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105657 0.000000 3 H 1.107666 1.767280 0.000000 4 C 1.540905 2.178583 2.167689 0.000000 5 H 2.167691 2.876827 2.253193 1.107666 0.000000 6 H 2.178583 2.286805 2.876743 1.105656 1.767281 7 C 2.894953 3.861535 3.403944 2.513789 2.927730 8 H 3.933114 4.927370 4.324166 3.400934 3.604210 9 C 2.513811 3.442701 2.927841 2.894925 3.403796 10 H 3.400964 4.299673 3.604332 3.933079 4.323989 11 C 2.591051 3.338876 3.321547 1.540400 2.164522 12 H 3.517239 4.244299 4.105635 2.178316 2.388494 13 H 3.008713 3.484835 3.957237 2.179890 3.061232 14 C 1.540402 2.169437 2.164525 2.591060 3.321468 15 H 2.179887 2.400448 3.061209 3.008800 3.957253 16 H 2.178314 2.587902 2.388443 3.517226 4.105513 6 7 8 9 10 6 H 0.000000 7 C 3.442707 0.000000 8 H 4.299653 1.084168 0.000000 9 C 3.861569 1.337838 2.136327 0.000000 10 H 4.927398 2.136326 2.532795 1.084170 0.000000 11 C 2.169441 1.500902 2.215274 2.453852 3.470204 12 H 2.587846 2.162739 2.408121 3.361300 4.281791 13 H 2.400512 2.135044 2.824963 2.879636 3.879360 14 C 3.338969 2.453856 3.470207 1.500902 2.215272 15 H 3.485052 2.879647 3.879362 2.135037 2.824939 16 H 4.244374 3.361300 4.281789 2.162737 2.408117 11 12 13 14 15 11 C 0.000000 12 H 1.106151 0.000000 13 H 1.111246 1.771336 0.000000 14 C 2.817003 3.894204 3.016137 0.000000 15 H 3.016174 4.117090 2.791025 1.111246 0.000000 16 H 3.894197 4.948957 4.117056 1.106152 1.771335 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 -0.770613 -1.212157 -0.180965 2 1 0 -1.143637 -2.056586 0.427534 3 1 0 -1.126822 -1.399432 -1.212937 4 6 0 0.770291 -1.212339 -0.181030 5 1 0 1.126371 -1.399572 -1.213055 6 1 0 1.143168 -2.056927 0.427337 7 6 0 0.669099 1.299404 -0.174773 8 1 0 1.266696 2.134895 -0.521551 9 6 0 -0.668738 1.299581 -0.174796 10 1 0 -1.266099 2.135233 -0.521597 11 6 0 1.408509 0.093936 0.328044 12 1 0 2.474498 0.127160 0.034560 13 1 0 1.395490 0.105251 1.439156 14 6 0 -1.408494 0.094322 0.328013 15 1 0 -1.395535 0.105678 1.439125 16 1 0 -2.474458 0.127825 0.034469 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174132 4.6014097 2.5921664 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5307624008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = -0.175972061095E-02 A.U. after 12 cycles NFock= 11 Conv=0.22D-08 -V/T= 0.9999 ********************************************************************** 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 -- -1.07509 -0.94666 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 Alpha occ. eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243538 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877754 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871629 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243537 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871628 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877755 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.156310 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865392 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.156308 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865393 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.254887 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871403 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.859088 0.000000 0.000000 0.000000 14 C 0.000000 4.254887 0.000000 0.000000 15 H 0.000000 0.000000 0.859088 0.000000 16 H 0.000000 0.000000 0.000000 0.871403 Mulliken charges: 1 1 C -0.243538 2 H 0.122246 3 H 0.128371 4 C -0.243537 5 H 0.128372 6 H 0.122245 7 C -0.156310 8 H 0.134608 9 C -0.156308 10 H 0.134607 11 C -0.254887 12 H 0.128597 13 H 0.140912 14 C -0.254887 15 H 0.140912 16 H 0.128597 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007078 4 C 0.007080 7 C -0.021702 9 C -0.021701 11 C 0.014622 14 C 0.014622 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.4685 Z= 0.2181 Tot= 0.5167 N-N= 1.465307624008D+02 E-N=-2.511306204949D+02 KE=-2.116452872779D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001363 -0.000069173 0.000115608 2 1 -0.000052107 0.000013396 -0.000005170 3 1 0.000008266 0.000016817 0.000080654 4 6 -0.000001828 0.000069184 0.000115310 5 1 0.000008287 -0.000016774 0.000080710 6 1 -0.000051952 -0.000013467 -0.000005016 7 6 -0.000011071 0.000092557 0.000175252 8 1 0.000055039 -0.000036254 0.000072089 9 6 -0.000011408 -0.000092895 0.000175185 10 1 0.000055390 0.000036599 0.000072290 11 6 -0.000016429 0.000211247 -0.000189862 12 1 0.000002038 -0.000219843 -0.000014905 13 1 0.000015820 0.000075179 -0.000233645 14 6 -0.000016264 -0.000211471 -0.000190135 15 1 0.000015918 -0.000075095 -0.000233460 16 1 0.000001663 0.000219994 -0.000014905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233645 RMS 0.000105471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235035 RMS 0.000076792 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00282 0.00710 0.01303 0.01382 0.01879 Eigenvalues --- 0.02787 0.02930 0.03638 0.04451 0.04736 Eigenvalues --- 0.05089 0.05791 0.05805 0.07850 0.08590 Eigenvalues --- 0.08595 0.09241 0.09262 0.09982 0.11765 Eigenvalues --- 0.12498 0.16000 0.16000 0.19493 0.20587 Eigenvalues --- 0.21871 0.27068 0.27160 0.28472 0.30440 Eigenvalues --- 0.31862 0.32468 0.32469 0.32848 0.32848 Eigenvalues --- 0.33011 0.33011 0.33064 0.33064 0.35495 Eigenvalues --- 0.35495 0.55101 RFO step: Lambda=-1.73391747D-05 EMin= 2.82114299D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00572005 RMS(Int)= 0.00001670 Iteration 2 RMS(Cart)= 0.00002131 RMS(Int)= 0.00000481 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08939 -0.00005 0.00000 -0.00014 -0.00014 2.08925 R2 2.09319 -0.00008 0.00000 -0.00024 -0.00024 2.09295 R3 2.91189 0.00008 0.00000 0.00025 0.00025 2.91214 R4 2.91094 -0.00008 0.00000 -0.00027 -0.00027 2.91067 R5 2.09319 -0.00008 0.00000 -0.00024 -0.00024 2.09295 R6 2.08939 -0.00005 0.00000 -0.00014 -0.00014 2.08925 R7 2.91093 -0.00008 0.00000 -0.00027 -0.00027 2.91066 R8 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 R9 2.52815 0.00008 0.00000 0.00016 0.00016 2.52830 R10 2.83629 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R11 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04854 R12 2.83629 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R13 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R14 2.09995 -0.00024 0.00000 -0.00072 -0.00072 2.09923 R15 2.09995 -0.00023 0.00000 -0.00072 -0.00072 2.09923 R16 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 A1 1.84951 0.00000 0.00000 -0.00039 -0.00039 1.84912 A2 1.91485 0.00006 0.00000 -0.00026 -0.00025 1.91460 A3 1.90308 -0.00003 0.00000 -0.00067 -0.00066 1.90242 A4 1.89814 -0.00007 0.00000 -0.00056 -0.00056 1.89758 A5 1.89449 0.00002 0.00000 -0.00028 -0.00028 1.89421 A6 1.99788 0.00002 0.00000 0.00198 0.00197 1.99984 A7 1.89814 -0.00007 0.00000 -0.00056 -0.00056 1.89758 A8 1.91486 0.00006 0.00000 -0.00026 -0.00025 1.91460 A9 1.99787 0.00002 0.00000 0.00198 0.00197 1.99983 A10 1.84951 0.00000 0.00000 -0.00039 -0.00039 1.84912 A11 1.89448 0.00002 0.00000 -0.00028 -0.00028 1.89421 A12 1.90309 -0.00003 0.00000 -0.00067 -0.00066 1.90242 A13 2.15447 0.00000 0.00000 -0.00099 -0.00098 2.15349 A14 2.04266 -0.00003 0.00000 -0.00118 -0.00117 2.04149 A15 2.08605 0.00003 0.00000 0.00217 0.00216 2.08821 A16 2.15447 0.00000 0.00000 -0.00099 -0.00098 2.15349 A17 2.08606 0.00003 0.00000 0.00217 0.00216 2.08821 A18 2.04266 -0.00003 0.00000 -0.00118 -0.00117 2.04149 A19 1.94579 0.00007 0.00000 0.00220 0.00218 1.94797 A20 1.91459 0.00002 0.00000 -0.00032 -0.00031 1.91428 A21 1.91158 -0.00006 0.00000 -0.00062 -0.00062 1.91095 A22 1.94094 0.00001 0.00000 -0.00060 -0.00059 1.94035 A23 1.89760 -0.00006 0.00000 -0.00040 -0.00040 1.89720 A24 1.85071 0.00001 0.00000 -0.00041 -0.00041 1.85030 A25 1.94581 0.00007 0.00000 0.00220 0.00218 1.94799 A26 1.91157 -0.00006 0.00000 -0.00062 -0.00062 1.91095 A27 1.91459 0.00002 0.00000 -0.00032 -0.00031 1.91428 A28 1.89759 -0.00006 0.00000 -0.00040 -0.00040 1.89719 A29 1.94093 0.00001 0.00000 -0.00060 -0.00059 1.94034 A30 1.85071 0.00001 0.00000 -0.00040 -0.00041 1.85030 D1 2.01575 0.00000 0.00000 -0.00092 -0.00091 2.01483 D2 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D3 -2.14560 -0.00002 0.00000 -0.00035 -0.00035 -2.14596 D4 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D5 -2.01551 0.00000 0.00000 0.00092 0.00092 -2.01459 D6 2.12196 -0.00002 0.00000 0.00056 0.00056 2.12252 D7 -2.12172 0.00002 0.00000 -0.00056 -0.00056 -2.12228 D8 2.14583 0.00002 0.00000 0.00036 0.00036 2.14619 D9 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D10 2.85800 -0.00008 0.00000 -0.00770 -0.00770 2.85030 D11 0.75709 -0.00001 0.00000 -0.00819 -0.00819 0.74891 D12 -1.26741 0.00000 0.00000 -0.00716 -0.00716 -1.27457 D13 -1.41791 -0.00008 0.00000 -0.00866 -0.00866 -1.42658 D14 2.76437 -0.00002 0.00000 -0.00915 -0.00915 2.75522 D15 0.73987 -0.00001 0.00000 -0.00813 -0.00813 0.73174 D16 0.70593 -0.00015 0.00000 -0.00826 -0.00826 0.69767 D17 -1.39497 -0.00008 0.00000 -0.00875 -0.00875 -1.40372 D18 2.86371 -0.00007 0.00000 -0.00772 -0.00773 2.85599 D19 -0.70610 0.00015 0.00000 0.00825 0.00826 -0.69784 D20 -2.86387 0.00007 0.00000 0.00772 0.00772 -2.85615 D21 1.39480 0.00008 0.00000 0.00875 0.00875 1.40355 D22 1.41774 0.00008 0.00000 0.00866 0.00866 1.42640 D23 -0.74003 0.00001 0.00000 0.00813 0.00813 -0.73190 D24 -2.76454 0.00002 0.00000 0.00915 0.00915 -2.75539 D25 -2.85816 0.00008 0.00000 0.00769 0.00770 -2.85047 D26 1.26725 0.00000 0.00000 0.00716 0.00716 1.27441 D27 -0.75726 0.00001 0.00000 0.00819 0.00819 -0.74908 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -3.13978 -0.00006 0.00000 -0.00230 -0.00230 3.14111 D30 3.13980 0.00006 0.00000 0.00230 0.00230 -3.14109 D31 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D32 -2.39735 -0.00010 0.00000 -0.00649 -0.00649 -2.40384 D33 -0.25459 -0.00001 0.00000 -0.00576 -0.00576 -0.26035 D34 1.77675 -0.00003 0.00000 -0.00683 -0.00683 1.76992 D35 0.74593 -0.00015 0.00000 -0.00864 -0.00865 0.73728 D36 2.88869 -0.00007 0.00000 -0.00791 -0.00791 2.88077 D37 -1.36316 -0.00009 0.00000 -0.00898 -0.00898 -1.37215 D38 -0.74590 0.00015 0.00000 0.00864 0.00865 -0.73725 D39 1.36320 0.00009 0.00000 0.00898 0.00898 1.37218 D40 -2.88867 0.00007 0.00000 0.00791 0.00791 -2.88075 D41 2.39739 0.00010 0.00000 0.00649 0.00649 2.40388 D42 -1.77670 0.00003 0.00000 0.00683 0.00683 -1.76987 D43 0.25462 0.00001 0.00000 0.00576 0.00576 0.26038 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.021696 0.001800 NO RMS Displacement 0.005717 0.001200 NO Predicted change in Energy=-8.741362D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.248706 -0.769427 -0.090832 2 1 0 2.048220 -1.141333 0.576086 3 1 0 1.510050 -1.124785 -1.106739 4 6 0 1.247336 0.771612 -0.090939 5 1 0 1.507922 1.127296 -1.106926 6 1 0 2.046266 1.145032 0.575832 7 6 0 -1.260677 0.667855 -0.252960 8 1 0 -2.073031 1.263655 -0.653259 9 6 0 -1.259502 -0.670064 -0.252948 10 1 0 -2.070809 -1.267296 -0.653240 11 6 0 -0.091239 1.411188 0.323247 12 1 0 -0.105373 2.474616 0.020337 13 1 0 -0.177087 1.406837 1.430779 14 6 0 -0.088772 -1.411340 0.323287 15 1 0 -0.174673 -1.407148 1.430816 16 1 0 -0.101031 -2.474790 0.020371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105584 0.000000 3 H 1.107541 1.766862 0.000000 4 C 1.541039 2.178461 2.167299 0.000000 5 H 2.167302 2.875957 2.252082 1.107542 0.000000 6 H 2.178462 2.286366 2.875872 1.105584 1.766863 7 C 2.896389 3.861253 3.408728 2.515382 2.933512 8 H 3.934931 4.927471 4.329984 3.403402 3.612151 9 C 2.515404 3.442443 2.933624 2.896361 3.408580 10 H 3.403433 4.300408 3.612274 3.934896 4.329806 11 C 2.592681 3.340146 3.322671 1.540256 2.164095 12 H 3.517058 4.245221 4.103117 2.177711 2.385102 13 H 3.014019 3.489364 3.961633 2.179017 3.058978 14 C 1.540258 2.168766 2.164098 2.592690 3.322592 15 H 2.179015 2.396346 3.058955 3.014106 3.961650 16 H 2.177710 2.589635 2.385052 3.517045 4.102993 6 7 8 9 10 6 H 0.000000 7 C 3.442450 0.000000 8 H 4.300389 1.084037 0.000000 9 C 3.861289 1.337920 2.135732 0.000000 10 H 4.927499 2.135731 2.530953 1.084038 0.000000 11 C 2.168770 1.500715 2.214234 2.455291 3.470807 12 H 2.589578 2.161898 2.406623 3.360909 4.280017 13 H 2.396408 2.134301 2.821050 2.884455 3.883337 14 C 3.340240 2.455295 3.470811 1.500715 2.214232 15 H 3.489583 2.884466 3.883339 2.134293 2.821025 16 H 4.245295 3.360908 4.280015 2.161895 2.406619 11 12 13 14 15 11 C 0.000000 12 H 1.105818 0.000000 13 H 1.110863 1.770492 0.000000 14 C 2.822529 3.897782 3.029267 0.000000 15 H 3.029305 4.130659 2.813986 1.110863 0.000000 16 H 3.897775 4.949407 4.130625 1.105818 1.770491 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 -0.770665 -1.212900 -0.178851 2 1 0 -1.143390 -2.054972 0.432956 3 1 0 -1.126249 -1.405167 -1.209987 4 6 0 0.770374 -1.213063 -0.178917 5 1 0 1.125833 -1.405277 -1.210106 6 1 0 1.142975 -2.055285 0.432757 7 6 0 0.669124 1.300272 -0.172361 8 1 0 1.265748 2.137049 -0.517296 9 6 0 -0.668796 1.300432 -0.172384 10 1 0 -1.265205 2.137354 -0.517342 11 6 0 1.411271 0.094080 0.324091 12 1 0 2.474722 0.127438 0.022775 13 1 0 1.406968 0.105459 1.434887 14 6 0 -1.411258 0.094431 0.324059 15 1 0 -1.407018 0.105854 1.434855 16 1 0 -2.474685 0.128040 0.022682 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6128002 4.6016611 2.5870730 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5042239704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex1\product_IRC_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000200 0.000000 -0.000006 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = -0.177225619493E-02 A.U. after 9 cycles NFock= 8 Conv=0.58D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045781 0.000075401 0.000031736 2 1 0.000013073 0.000024338 0.000039546 3 1 0.000019713 0.000005623 -0.000014181 4 6 -0.000045740 -0.000075496 0.000031622 5 1 0.000019701 -0.000005613 -0.000014153 6 1 0.000013205 -0.000024288 0.000039588 7 6 0.000185977 -0.000174848 -0.000031813 8 1 -0.000098389 0.000024709 0.000100733 9 6 0.000185469 0.000175154 -0.000031900 10 1 -0.000098255 -0.000024821 0.000100799 11 6 -0.000043683 -0.000104742 -0.000047133 12 1 0.000004733 -0.000014964 -0.000086049 13 1 -0.000035508 0.000047765 0.000007205 14 6 -0.000043835 0.000104572 -0.000047202 15 1 -0.000035411 -0.000047818 0.000007260 16 1 0.000004731 0.000015030 -0.000086056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185977 RMS 0.000072067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200379 RMS 0.000042611 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.25D-05 DEPred=-8.74D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.41D-02 DXNew= 5.0454D-01 1.3231D-01 Trust test= 1.43D+00 RLast= 4.41D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00281 0.00308 0.01302 0.01548 0.01878 Eigenvalues --- 0.02784 0.02997 0.03624 0.04597 0.04733 Eigenvalues --- 0.05079 0.05745 0.05800 0.07871 0.08614 Eigenvalues --- 0.08643 0.09272 0.09281 0.09995 0.11783 Eigenvalues --- 0.12525 0.16000 0.16008 0.19540 0.20619 Eigenvalues --- 0.21843 0.27080 0.27261 0.28577 0.30462 Eigenvalues --- 0.31566 0.32468 0.32672 0.32848 0.32878 Eigenvalues --- 0.33011 0.33050 0.33064 0.34017 0.35495 Eigenvalues --- 0.36082 0.56122 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.92415550D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.81798 -0.81798 Iteration 1 RMS(Cart)= 0.00790069 RMS(Int)= 0.00003154 Iteration 2 RMS(Cart)= 0.00003824 RMS(Int)= 0.00001071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R2 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09294 R3 2.91214 -0.00013 0.00021 -0.00088 -0.00067 2.91147 R4 2.91067 -0.00004 -0.00022 -0.00011 -0.00033 2.91033 R5 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09294 R6 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R7 2.91066 -0.00004 -0.00022 -0.00011 -0.00033 2.91033 R8 2.04853 0.00005 -0.00020 0.00035 0.00015 2.04868 R9 2.52830 -0.00020 0.00013 -0.00071 -0.00058 2.52772 R10 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R11 2.04854 0.00005 -0.00020 0.00035 0.00015 2.04868 R12 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R13 2.08969 0.00001 -0.00052 0.00029 -0.00022 2.08947 R14 2.09923 0.00001 -0.00059 0.00033 -0.00026 2.09897 R15 2.09923 0.00001 -0.00059 0.00033 -0.00026 2.09897 R16 2.08969 0.00001 -0.00052 0.00029 -0.00022 2.08947 A1 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84894 A2 1.91460 0.00001 -0.00021 -0.00070 -0.00089 1.91371 A3 1.90242 0.00001 -0.00054 -0.00016 -0.00069 1.90173 A4 1.89758 -0.00002 -0.00045 -0.00023 -0.00067 1.89691 A5 1.89421 0.00003 -0.00023 0.00029 0.00007 1.89428 A6 1.99984 -0.00002 0.00161 0.00062 0.00220 2.00204 A7 1.89758 -0.00002 -0.00045 -0.00023 -0.00067 1.89691 A8 1.91460 0.00001 -0.00021 -0.00070 -0.00090 1.91371 A9 1.99983 -0.00002 0.00161 0.00062 0.00220 2.00203 A10 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84894 A11 1.89421 0.00003 -0.00023 0.00029 0.00007 1.89428 A12 1.90242 0.00001 -0.00054 -0.00015 -0.00069 1.90174 A13 2.15349 -0.00001 -0.00080 -0.00044 -0.00123 2.15226 A14 2.04149 0.00000 -0.00096 -0.00029 -0.00123 2.04026 A15 2.08821 0.00001 0.00176 0.00073 0.00245 2.09066 A16 2.15349 -0.00001 -0.00080 -0.00044 -0.00123 2.15226 A17 2.08821 0.00001 0.00176 0.00073 0.00245 2.09067 A18 2.04149 0.00000 -0.00096 -0.00029 -0.00123 2.04025 A19 1.94797 0.00005 0.00179 0.00101 0.00277 1.95074 A20 1.91428 -0.00001 -0.00025 -0.00063 -0.00087 1.91341 A21 1.91095 0.00000 -0.00051 0.00047 -0.00003 1.91092 A22 1.94035 -0.00002 -0.00048 -0.00092 -0.00139 1.93895 A23 1.89720 -0.00004 -0.00033 -0.00012 -0.00044 1.89676 A24 1.85030 0.00002 -0.00033 0.00017 -0.00017 1.85013 A25 1.94799 0.00005 0.00179 0.00102 0.00277 1.95076 A26 1.91095 0.00000 -0.00051 0.00047 -0.00003 1.91092 A27 1.91428 -0.00001 -0.00025 -0.00063 -0.00087 1.91340 A28 1.89719 -0.00004 -0.00033 -0.00012 -0.00044 1.89675 A29 1.94034 -0.00002 -0.00048 -0.00092 -0.00139 1.93895 A30 1.85030 0.00002 -0.00033 0.00017 -0.00017 1.85013 D1 2.01483 0.00000 -0.00075 -0.00033 -0.00107 2.01376 D2 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D3 -2.14596 0.00000 -0.00029 0.00030 0.00001 -2.14594 D4 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D5 -2.01459 0.00000 0.00075 0.00034 0.00108 -2.01351 D6 2.12252 0.00000 0.00046 0.00064 0.00109 2.12361 D7 -2.12228 0.00000 -0.00046 -0.00063 -0.00108 -2.12337 D8 2.14619 0.00000 0.00029 -0.00030 -0.00001 2.14618 D9 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D10 2.85030 -0.00004 -0.00630 -0.00369 -0.00999 2.84031 D11 0.74891 -0.00002 -0.00670 -0.00450 -0.01120 0.73771 D12 -1.27457 -0.00003 -0.00586 -0.00461 -0.01048 -1.28505 D13 -1.42658 -0.00002 -0.00709 -0.00344 -0.01053 -1.43710 D14 2.75522 0.00000 -0.00749 -0.00426 -0.01174 2.74348 D15 0.73174 -0.00001 -0.00665 -0.00437 -0.01102 0.72072 D16 0.69767 -0.00004 -0.00676 -0.00309 -0.00985 0.68782 D17 -1.40372 -0.00003 -0.00716 -0.00391 -0.01106 -1.41478 D18 2.85599 -0.00004 -0.00632 -0.00402 -0.01034 2.84565 D19 -0.69784 0.00004 0.00675 0.00309 0.00985 -0.68799 D20 -2.85615 0.00004 0.00632 0.00402 0.01034 -2.84581 D21 1.40355 0.00003 0.00715 0.00390 0.01105 1.41460 D22 1.42640 0.00002 0.00709 0.00344 0.01052 1.43693 D23 -0.73190 0.00001 0.00665 0.00436 0.01101 -0.72089 D24 -2.75539 0.00000 0.00748 0.00425 0.01173 -2.74366 D25 -2.85047 0.00004 0.00630 0.00368 0.00999 -2.84048 D26 1.27441 0.00003 0.00586 0.00461 0.01047 1.28489 D27 -0.74908 0.00002 0.00670 0.00450 0.01119 -0.73788 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14111 0.00004 -0.00188 0.00628 0.00440 -3.13768 D30 -3.14109 -0.00004 0.00188 -0.00628 -0.00440 3.13770 D31 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D32 -2.40384 -0.00007 -0.00531 -0.00911 -0.01443 -2.41827 D33 -0.26035 -0.00006 -0.00471 -0.00987 -0.01458 -0.27493 D34 1.76992 -0.00007 -0.00559 -0.01026 -0.01585 1.75407 D35 0.73728 -0.00004 -0.00707 -0.00323 -0.01031 0.72697 D36 2.88077 -0.00002 -0.00647 -0.00398 -0.01046 2.87031 D37 -1.37215 -0.00004 -0.00735 -0.00438 -0.01173 -1.38387 D38 -0.73725 0.00004 0.00707 0.00323 0.01031 -0.72694 D39 1.37218 0.00004 0.00735 0.00438 0.01173 1.38391 D40 -2.88075 0.00002 0.00647 0.00398 0.01046 -2.87029 D41 2.40388 0.00007 0.00531 0.00912 0.01443 2.41832 D42 -1.76987 0.00007 0.00559 0.01027 0.01585 -1.75402 D43 0.26038 0.00006 0.00471 0.00987 0.01459 0.27497 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.029313 0.001800 NO RMS Displacement 0.007896 0.001200 NO Predicted change in Energy=-6.943209D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.249563 -0.769249 -0.088874 2 1 0 2.046136 -1.140238 0.582132 3 1 0 1.516957 -1.123895 -1.103446 4 6 0 1.248193 0.771435 -0.088983 5 1 0 1.514826 1.126416 -1.103639 6 1 0 2.044186 1.143937 0.581871 7 6 0 -1.261750 0.667700 -0.249889 8 1 0 -2.078948 1.262428 -0.642058 9 6 0 -1.260575 -0.669911 -0.249878 10 1 0 -2.076727 -1.266077 -0.642039 11 6 0 -0.090859 1.414013 0.318305 12 1 0 -0.104647 2.474256 0.004828 13 1 0 -0.176897 1.420926 1.425672 14 6 0 -0.088388 -1.414164 0.318343 15 1 0 -0.174459 -1.421239 1.425708 16 1 0 -0.100305 -2.474428 0.004859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105626 0.000000 3 H 1.107534 1.766769 0.000000 4 C 1.540685 2.177522 2.166482 0.000000 5 H 2.166485 2.874341 2.250312 1.107534 0.000000 6 H 2.177522 2.284176 2.874252 1.105626 1.766770 7 C 2.897835 3.860441 3.414614 2.517234 2.940865 8 H 3.938618 4.928261 4.340270 3.408347 3.625847 9 C 2.517258 3.442061 2.940980 2.897807 3.414462 10 H 3.408378 4.302607 3.625973 3.938582 4.340087 11 C 2.594062 3.340741 3.323766 1.540081 2.163992 12 H 3.516105 4.245435 4.099337 2.176827 2.380770 13 H 3.020845 3.494709 3.967580 2.178738 3.057135 14 C 1.540083 2.168135 2.163995 2.594072 3.323684 15 H 2.178736 2.391992 3.057110 3.020935 3.967597 16 H 2.176825 2.592396 2.380718 3.516089 4.099207 6 7 8 9 10 6 H 0.000000 7 C 3.442069 0.000000 8 H 4.302589 1.084117 0.000000 9 C 3.860479 1.337612 2.134823 0.000000 10 H 4.928291 2.134822 2.528506 1.084117 0.000000 11 C 2.168139 1.500271 2.213091 2.456381 3.471141 12 H 2.592337 2.160420 2.405172 3.359588 4.277573 13 H 2.392056 2.133485 2.813970 2.890229 3.886486 14 C 3.340838 2.456385 3.471145 1.500271 2.213088 15 H 3.494936 2.890241 3.886489 2.133478 2.813943 16 H 4.245510 3.359587 4.277572 2.160417 2.405168 11 12 13 14 15 11 C 0.000000 12 H 1.105700 0.000000 13 H 1.110726 1.770175 0.000000 14 C 2.828178 3.901073 3.044955 0.000000 15 H 3.044993 4.147126 2.842166 1.110727 0.000000 16 H 3.901066 4.948687 4.147091 1.105701 1.770175 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 -0.770489 -1.213994 -0.175977 2 1 0 -1.142296 -2.052901 0.440792 3 1 0 -1.125367 -1.413229 -1.206024 4 6 0 0.770196 -1.214157 -0.176046 5 1 0 1.124944 -1.413336 -1.206149 6 1 0 1.141880 -2.053218 0.440587 7 6 0 0.668971 1.301034 -0.170306 8 1 0 1.264527 2.141824 -0.507493 9 6 0 -0.668641 1.301196 -0.170330 10 1 0 -1.263979 2.142131 -0.507539 11 6 0 1.414096 0.094327 0.319041 12 1 0 2.474363 0.127795 0.007132 13 1 0 1.421058 0.106804 1.429675 14 6 0 -1.414083 0.094682 0.319008 15 1 0 -1.421109 0.107206 1.429642 16 1 0 -2.474324 0.128400 0.007036 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6100462 4.6013657 2.5814628 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4775733139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex1\product_IRC_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000316 0.000000 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = -0.177978057184E-02 A.U. after 9 cycles NFock= 8 Conv=0.82D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054477 -0.000017386 0.000005556 2 1 0.000053598 -0.000024645 0.000041408 3 1 -0.000003588 -0.000033245 -0.000047476 4 6 -0.000054389 0.000017303 0.000005613 5 1 -0.000003695 0.000033221 -0.000047503 6 1 0.000053529 0.000024752 0.000041313 7 6 0.000029324 -0.000033292 0.000037237 8 1 -0.000093421 0.000069119 -0.000041174 9 6 0.000029437 0.000033448 0.000037330 10 1 -0.000093458 -0.000069400 -0.000041238 11 6 0.000089532 -0.000154585 -0.000018040 12 1 0.000029082 0.000153447 -0.000080607 13 1 -0.000050047 0.000002566 0.000103139 14 6 0.000089295 0.000154814 -0.000017984 15 1 -0.000050049 -0.000002681 0.000103059 16 1 0.000029326 -0.000153436 -0.000080633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154814 RMS 0.000066689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169676 RMS 0.000041978 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.52D-06 DEPred=-6.94D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.49D-02 DXNew= 5.0454D-01 1.9469D-01 Trust test= 1.08D+00 RLast= 6.49D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00264 0.00280 0.01299 0.01550 0.01876 Eigenvalues --- 0.02781 0.02967 0.03610 0.04612 0.04730 Eigenvalues --- 0.05079 0.05721 0.05792 0.07896 0.08635 Eigenvalues --- 0.08678 0.09294 0.09305 0.10029 0.11803 Eigenvalues --- 0.12649 0.16000 0.16008 0.19594 0.20659 Eigenvalues --- 0.21824 0.27094 0.27301 0.28578 0.30489 Eigenvalues --- 0.32020 0.32468 0.32680 0.32848 0.32889 Eigenvalues --- 0.33011 0.33047 0.33064 0.34502 0.35495 Eigenvalues --- 0.37242 0.56193 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.95848602D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06465 -0.00620 -0.05845 Iteration 1 RMS(Cart)= 0.00132446 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 R2 2.09294 0.00005 -0.00001 0.00017 0.00016 2.09309 R3 2.91147 0.00006 -0.00003 0.00017 0.00014 2.91161 R4 2.91033 -0.00001 -0.00004 -0.00006 -0.00010 2.91024 R5 2.09294 0.00005 -0.00001 0.00017 0.00016 2.09309 R6 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 R7 2.91033 -0.00001 -0.00004 -0.00006 -0.00010 2.91024 R8 2.04868 0.00012 0.00000 0.00037 0.00036 2.04905 R9 2.52772 0.00005 -0.00003 0.00011 0.00008 2.52780 R10 2.83510 0.00006 -0.00007 0.00021 0.00013 2.83523 R11 2.04868 0.00012 0.00000 0.00037 0.00036 2.04905 R12 2.83510 0.00006 -0.00007 0.00021 0.00013 2.83523 R13 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R14 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09926 R15 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09926 R16 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 A1 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84890 A2 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91369 A3 1.90173 0.00001 -0.00008 0.00005 -0.00003 1.90171 A4 1.89691 0.00002 -0.00008 0.00005 -0.00002 1.89688 A5 1.89428 -0.00002 -0.00001 -0.00027 -0.00028 1.89400 A6 2.00204 0.00000 0.00026 0.00011 0.00036 2.00240 A7 1.89691 0.00002 -0.00008 0.00005 -0.00002 1.89689 A8 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91369 A9 2.00203 0.00000 0.00026 0.00011 0.00036 2.00239 A10 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84890 A11 1.89428 -0.00002 -0.00001 -0.00027 -0.00028 1.89399 A12 1.90174 0.00001 -0.00008 0.00005 -0.00003 1.90171 A13 2.15226 0.00001 -0.00014 -0.00003 -0.00016 2.15210 A14 2.04026 0.00001 -0.00015 -0.00005 -0.00020 2.04006 A15 2.09066 -0.00002 0.00028 0.00008 0.00036 2.09102 A16 2.15226 0.00001 -0.00014 -0.00003 -0.00016 2.15210 A17 2.09067 -0.00002 0.00028 0.00008 0.00036 2.09103 A18 2.04025 0.00001 -0.00015 -0.00005 -0.00020 2.04006 A19 1.95074 0.00002 0.00031 0.00020 0.00050 1.95124 A20 1.91341 -0.00004 -0.00007 -0.00047 -0.00055 1.91286 A21 1.91092 0.00003 -0.00004 0.00042 0.00038 1.91130 A22 1.93895 0.00001 -0.00012 -0.00007 -0.00019 1.93876 A23 1.89676 -0.00003 -0.00005 -0.00021 -0.00026 1.89650 A24 1.85013 0.00001 -0.00003 0.00014 0.00011 1.85024 A25 1.95076 0.00002 0.00031 0.00020 0.00051 1.95127 A26 1.91092 0.00003 -0.00004 0.00042 0.00038 1.91129 A27 1.91340 -0.00004 -0.00007 -0.00047 -0.00055 1.91286 A28 1.89675 -0.00003 -0.00005 -0.00021 -0.00026 1.89649 A29 1.93895 0.00001 -0.00012 -0.00007 -0.00019 1.93875 A30 1.85013 0.00001 -0.00003 0.00014 0.00011 1.85024 D1 2.01376 0.00001 -0.00012 0.00006 -0.00007 2.01369 D2 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D3 -2.14594 0.00000 -0.00002 -0.00019 -0.00021 -2.14615 D4 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D5 -2.01351 -0.00001 0.00012 -0.00005 0.00008 -2.01343 D6 2.12361 -0.00001 0.00010 -0.00024 -0.00014 2.12348 D7 -2.12337 0.00001 -0.00010 0.00025 0.00014 -2.12322 D8 2.14618 0.00000 0.00002 0.00019 0.00021 2.14640 D9 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D10 2.84031 0.00000 -0.00110 -0.00033 -0.00142 2.83888 D11 0.73771 0.00001 -0.00120 -0.00047 -0.00168 0.73603 D12 -1.28505 0.00000 -0.00110 -0.00061 -0.00171 -1.28676 D13 -1.43710 0.00000 -0.00119 -0.00045 -0.00163 -1.43874 D14 2.74348 0.00000 -0.00129 -0.00059 -0.00189 2.74160 D15 0.72072 -0.00001 -0.00119 -0.00074 -0.00192 0.71880 D16 0.68782 0.00000 -0.00112 -0.00051 -0.00163 0.68619 D17 -1.41478 0.00001 -0.00123 -0.00066 -0.00189 -1.41666 D18 2.84565 0.00000 -0.00112 -0.00080 -0.00192 2.84373 D19 -0.68799 0.00000 0.00112 0.00050 0.00163 -0.68637 D20 -2.84581 0.00000 0.00112 0.00079 0.00192 -2.84390 D21 1.41460 -0.00001 0.00123 0.00065 0.00188 1.41648 D22 1.43693 0.00000 0.00119 0.00044 0.00163 1.43855 D23 -0.72089 0.00001 0.00119 0.00073 0.00192 -0.71898 D24 -2.74366 0.00000 0.00129 0.00059 0.00188 -2.74178 D25 -2.84048 0.00000 0.00110 0.00032 0.00142 -2.83906 D26 1.28489 0.00000 0.00110 0.00061 0.00171 1.28659 D27 -0.73788 -0.00001 0.00120 0.00047 0.00167 -0.73621 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -3.13768 -0.00001 0.00015 -0.00018 -0.00004 -3.13772 D30 3.13770 0.00001 -0.00015 0.00019 0.00004 3.13773 D31 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D32 -2.41827 0.00001 -0.00131 -0.00038 -0.00169 -2.41996 D33 -0.27493 -0.00002 -0.00128 -0.00090 -0.00218 -0.27711 D34 1.75407 -0.00002 -0.00142 -0.00089 -0.00231 1.75176 D35 0.72697 0.00000 -0.00117 -0.00055 -0.00173 0.72524 D36 2.87031 -0.00003 -0.00114 -0.00107 -0.00221 2.86810 D37 -1.38387 -0.00003 -0.00128 -0.00106 -0.00235 -1.38622 D38 -0.72694 0.00000 0.00117 0.00055 0.00173 -0.72521 D39 1.38391 0.00003 0.00128 0.00106 0.00235 1.38626 D40 -2.87029 0.00003 0.00114 0.00107 0.00221 -2.86808 D41 2.41832 -0.00001 0.00131 0.00038 0.00170 2.42001 D42 -1.75402 0.00002 0.00142 0.00089 0.00231 -1.75170 D43 0.27497 0.00002 0.00128 0.00090 0.00218 0.27715 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005354 0.001800 NO RMS Displacement 0.001324 0.001200 NO Predicted change in Energy=-4.269351D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.249723 -0.769286 -0.088462 2 1 0 2.046037 -1.140291 0.583038 3 1 0 1.517740 -1.123934 -1.102960 4 6 0 1.248352 0.771473 -0.088574 5 1 0 1.515604 1.126453 -1.103158 6 1 0 2.044090 1.143993 0.582771 7 6 0 -1.262059 0.667722 -0.249158 8 1 0 -2.079905 1.262408 -0.640568 9 6 0 -1.260884 -0.669933 -0.249148 10 1 0 -2.077685 -1.266058 -0.640552 11 6 0 -0.090730 1.414537 0.317657 12 1 0 -0.104156 2.474408 0.001999 13 1 0 -0.177095 1.423552 1.425136 14 6 0 -0.088258 -1.414689 0.317694 15 1 0 -0.174655 -1.423868 1.425170 16 1 0 -0.099814 -2.474579 0.002025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105746 0.000000 3 H 1.107617 1.766906 0.000000 4 C 1.540760 2.177661 2.166591 0.000000 5 H 2.166594 2.874500 2.250388 1.107617 0.000000 6 H 2.177661 2.284285 2.874408 1.105746 1.766907 7 C 2.898252 3.860695 3.415596 2.517680 2.941966 8 H 3.939419 4.928851 4.341830 3.409253 3.627693 9 C 2.517704 3.442310 2.942085 2.898223 3.415438 10 H 3.409285 4.303263 3.627823 3.939382 4.341640 11 C 2.594384 3.341160 3.324028 1.540031 2.163796 12 H 3.516067 4.245821 4.098725 2.176573 2.379491 13 H 3.022470 3.496389 3.969057 2.179088 3.057085 14 C 1.540032 2.168160 2.163799 2.594394 3.323943 15 H 2.179085 2.391877 3.057059 3.022564 3.969075 16 H 2.176571 2.592794 2.379437 3.516051 4.098590 6 7 8 9 10 6 H 0.000000 7 C 3.442319 0.000000 8 H 4.303245 1.084309 0.000000 9 C 3.860734 1.337656 2.134935 0.000000 10 H 4.928883 2.134934 2.528467 1.084309 0.000000 11 C 2.168164 1.500341 2.213178 2.456734 3.471562 12 H 2.592733 2.160540 2.405290 3.359758 4.277707 13 H 2.391944 2.133468 2.813145 2.891453 3.887584 14 C 3.341261 2.456739 3.471566 1.500341 2.213175 15 H 3.496623 2.891465 3.887587 2.133460 2.813118 16 H 4.245898 3.359757 4.277705 2.160537 2.405286 11 12 13 14 15 11 C 0.000000 12 H 1.105960 0.000000 13 H 1.110878 1.770576 0.000000 14 C 2.829227 3.901922 3.047939 0.000000 15 H 3.047979 4.150536 2.847421 1.110879 0.000000 16 H 3.901914 4.948990 4.150499 1.105960 1.770575 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 -0.770529 -1.214202 -0.175506 2 1 0 -1.142352 -2.052794 0.441896 3 1 0 -1.125409 -1.414215 -1.205491 4 6 0 0.770231 -1.214367 -0.175577 5 1 0 1.124978 -1.414320 -1.205620 6 1 0 1.141933 -2.053116 0.441684 7 6 0 0.668996 1.301270 -0.169854 8 1 0 1.264512 2.142607 -0.506363 9 6 0 -0.668660 1.301434 -0.169879 10 1 0 -1.263956 2.142918 -0.506411 11 6 0 1.414620 0.094288 0.318265 12 1 0 2.474515 0.127492 0.004150 13 1 0 1.423684 0.107244 1.429031 14 6 0 -1.414607 0.094647 0.318231 15 1 0 -1.423737 0.107654 1.428996 16 1 0 -2.474475 0.128105 0.004051 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088536 4.6008562 2.5802374 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4656819785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex1\product_IRC_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 0.000000 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = -0.178023357367E-02 A.U. after 9 cycles NFock= 8 Conv=0.21D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037758 0.000025015 0.000007976 2 1 0.000008976 0.000004304 0.000006971 3 1 0.000002412 -0.000003566 -0.000015736 4 6 -0.000037637 -0.000025091 0.000007987 5 1 0.000002360 0.000003564 -0.000015772 6 1 0.000008984 -0.000004289 0.000006900 7 6 0.000050421 -0.000060621 0.000013086 8 1 -0.000024763 0.000016991 -0.000001875 9 6 0.000050423 0.000060748 0.000013190 10 1 -0.000024803 -0.000017084 -0.000001903 11 6 0.000017390 -0.000095034 -0.000000524 12 1 0.000002386 0.000051296 -0.000024176 13 1 -0.000019042 -0.000004961 0.000014335 14 6 0.000017237 0.000095136 -0.000000564 15 1 -0.000019053 0.000004904 0.000014310 16 1 0.000002467 -0.000051313 -0.000024206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095136 RMS 0.000030949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067641 RMS 0.000016162 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.53D-07 DEPred=-4.27D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.06D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00265 0.00280 0.01299 0.01551 0.01876 Eigenvalues --- 0.02780 0.03035 0.03608 0.04596 0.04730 Eigenvalues --- 0.05076 0.05681 0.05790 0.07900 0.08639 Eigenvalues --- 0.08742 0.09219 0.09309 0.09873 0.11806 Eigenvalues --- 0.12417 0.16000 0.16004 0.19602 0.20666 Eigenvalues --- 0.21654 0.27097 0.27428 0.28300 0.30493 Eigenvalues --- 0.31273 0.32468 0.32762 0.32848 0.32944 Eigenvalues --- 0.32970 0.33011 0.33064 0.34538 0.35495 Eigenvalues --- 0.35963 0.58162 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.32394120D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14587 -0.08992 -0.14308 0.08713 Iteration 1 RMS(Cart)= 0.00016670 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 R2 2.09309 0.00002 0.00004 0.00002 0.00006 2.09316 R3 2.91161 -0.00005 -0.00004 -0.00012 -0.00016 2.91145 R4 2.91024 -0.00003 -0.00001 -0.00014 -0.00015 2.91009 R5 2.09309 0.00002 0.00004 0.00002 0.00006 2.09316 R6 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 R7 2.91024 -0.00003 -0.00001 -0.00014 -0.00015 2.91009 R8 2.04905 0.00003 0.00008 0.00004 0.00012 2.04916 R9 2.52780 -0.00007 -0.00003 -0.00008 -0.00011 2.52769 R10 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R11 2.04905 0.00003 0.00008 0.00004 0.00012 2.04917 R12 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R13 2.08996 0.00006 0.00011 0.00011 0.00022 2.09019 R14 2.09926 0.00002 0.00009 -0.00003 0.00006 2.09932 R15 2.09926 0.00002 0.00009 -0.00003 0.00006 2.09932 R16 2.08996 0.00006 0.00011 0.00011 0.00022 2.09019 A1 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 A2 1.91369 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A3 1.90171 0.00001 0.00002 0.00002 0.00004 1.90174 A4 1.89688 0.00000 0.00001 0.00000 0.00000 1.89689 A5 1.89400 0.00000 -0.00001 0.00000 -0.00002 1.89398 A6 2.00240 -0.00001 0.00000 0.00000 0.00001 2.00241 A7 1.89689 0.00000 0.00001 0.00000 0.00000 1.89689 A8 1.91369 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A9 2.00239 -0.00001 0.00000 0.00000 0.00001 2.00240 A10 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 A11 1.89399 0.00000 -0.00001 0.00000 -0.00002 1.89398 A12 1.90171 0.00001 0.00002 0.00002 0.00004 1.90175 A13 2.15210 0.00000 -0.00001 0.00003 0.00002 2.15211 A14 2.04006 0.00000 0.00000 -0.00002 -0.00002 2.04004 A15 2.09102 0.00000 0.00000 -0.00001 0.00000 2.09102 A16 2.15210 0.00000 -0.00001 0.00003 0.00002 2.15211 A17 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A18 2.04006 0.00000 0.00000 -0.00002 -0.00002 2.04004 A19 1.95124 0.00001 0.00004 0.00004 0.00008 1.95133 A20 1.91286 -0.00001 -0.00010 -0.00002 -0.00012 1.91274 A21 1.91130 0.00001 0.00011 0.00008 0.00018 1.91148 A22 1.93876 0.00000 -0.00005 0.00000 -0.00005 1.93871 A23 1.89650 -0.00001 -0.00003 -0.00014 -0.00017 1.89634 A24 1.85024 0.00000 0.00004 0.00004 0.00008 1.85032 A25 1.95127 0.00001 0.00004 0.00004 0.00008 1.95135 A26 1.91129 0.00001 0.00011 0.00008 0.00018 1.91148 A27 1.91286 -0.00001 -0.00010 -0.00002 -0.00012 1.91274 A28 1.89649 -0.00001 -0.00003 -0.00014 -0.00017 1.89633 A29 1.93875 0.00000 -0.00005 0.00000 -0.00005 1.93870 A30 1.85024 0.00000 0.00004 0.00004 0.00008 1.85032 D1 2.01369 0.00000 0.00001 0.00000 0.00001 2.01370 D2 0.00013 0.00000 0.00000 0.00000 0.00001 0.00013 D3 -2.14615 0.00000 0.00000 -0.00001 0.00000 -2.14615 D4 0.00013 0.00000 0.00000 0.00000 0.00001 0.00014 D5 -2.01343 0.00000 -0.00001 0.00001 0.00000 -2.01343 D6 2.12348 0.00000 -0.00001 0.00000 -0.00001 2.12347 D7 -2.12322 0.00000 0.00001 0.00001 0.00002 -2.12320 D8 2.14640 0.00000 0.00000 0.00002 0.00002 2.14641 D9 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D10 2.83888 0.00000 -0.00010 -0.00007 -0.00016 2.83872 D11 0.73603 0.00000 -0.00016 0.00003 -0.00013 0.73590 D12 -1.28676 -0.00001 -0.00021 -0.00005 -0.00026 -1.28702 D13 -1.43874 0.00000 -0.00007 -0.00005 -0.00012 -1.43885 D14 2.74160 0.00001 -0.00013 0.00005 -0.00009 2.74151 D15 0.71880 0.00000 -0.00019 -0.00003 -0.00021 0.71859 D16 0.68619 0.00001 -0.00007 -0.00005 -0.00012 0.68607 D17 -1.41666 0.00001 -0.00013 0.00005 -0.00008 -1.41675 D18 2.84373 0.00000 -0.00019 -0.00003 -0.00021 2.84351 D19 -0.68637 -0.00001 0.00007 0.00004 0.00011 -0.68626 D20 -2.84390 0.00000 0.00018 0.00002 0.00021 -2.84369 D21 1.41648 -0.00001 0.00013 -0.00005 0.00008 1.41656 D22 1.43855 0.00000 0.00007 0.00004 0.00011 1.43866 D23 -0.71898 0.00000 0.00019 0.00002 0.00021 -0.71877 D24 -2.74178 -0.00001 0.00013 -0.00006 0.00008 -2.74170 D25 -2.83906 0.00000 0.00009 0.00006 0.00016 -2.83891 D26 1.28659 0.00001 0.00021 0.00004 0.00025 1.28684 D27 -0.73621 0.00000 0.00016 -0.00003 0.00012 -0.73609 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -3.13772 0.00001 0.00044 -0.00020 0.00024 -3.13747 D30 3.13773 -0.00001 -0.00044 0.00020 -0.00024 3.13749 D31 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D32 -2.41996 0.00000 -0.00049 0.00013 -0.00035 -2.42032 D33 -0.27711 0.00000 -0.00063 0.00014 -0.00049 -0.27760 D34 1.75176 -0.00001 -0.00063 0.00011 -0.00052 1.75123 D35 0.72524 0.00001 -0.00008 -0.00005 -0.00013 0.72512 D36 2.86810 0.00000 -0.00022 -0.00004 -0.00026 2.86784 D37 -1.38622 0.00000 -0.00022 -0.00008 -0.00030 -1.38652 D38 -0.72521 -0.00001 0.00008 0.00005 0.00013 -0.72508 D39 1.38626 0.00000 0.00022 0.00008 0.00030 1.38655 D40 -2.86808 0.00000 0.00022 0.00004 0.00026 -2.86781 D41 2.42001 0.00000 0.00049 -0.00013 0.00036 2.42037 D42 -1.75170 0.00001 0.00063 -0.00010 0.00053 -1.75118 D43 0.27715 0.00000 0.00063 -0.00014 0.00049 0.27764 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000691 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-4.675265D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1057 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5408 -DE/DX = -0.0001 ! ! R4 R(1,14) 1.54 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1076 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1057 -DE/DX = 0.0 ! ! R7 R(4,11) 1.54 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0843 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3377 -DE/DX = -0.0001 ! ! R10 R(7,11) 1.5003 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0843 -DE/DX = 0.0 ! ! R12 R(9,14) 1.5003 -DE/DX = 0.0 ! ! R13 R(11,12) 1.106 -DE/DX = 0.0001 ! ! R14 R(11,13) 1.1109 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1109 -DE/DX = 0.0 ! ! R16 R(14,16) 1.106 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 105.9342 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6461 -DE/DX = 0.0 ! ! A3 A(2,1,14) 108.9597 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6834 -DE/DX = 0.0 ! ! A5 A(3,1,14) 108.518 -DE/DX = 0.0 ! ! A6 A(4,1,14) 114.7292 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.6836 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6461 -DE/DX = 0.0 ! ! A9 A(1,4,11) 114.7286 -DE/DX = 0.0 ! ! A10 A(5,4,6) 105.9343 -DE/DX = 0.0 ! ! A11 A(5,4,11) 108.5179 -DE/DX = 0.0 ! ! A12 A(6,4,11) 108.9601 -DE/DX = 0.0 ! ! A13 A(8,7,9) 123.3061 -DE/DX = 0.0 ! ! A14 A(8,7,11) 116.8869 -DE/DX = 0.0 ! ! A15 A(9,7,11) 119.8067 -DE/DX = 0.0 ! ! A16 A(7,9,10) 123.306 -DE/DX = 0.0 ! ! A17 A(7,9,14) 119.807 -DE/DX = 0.0 ! ! A18 A(10,9,14) 116.8866 -DE/DX = 0.0 ! ! A19 A(4,11,7) 111.798 -DE/DX = 0.0 ! ! A20 A(4,11,12) 109.5989 -DE/DX = 0.0 ! ! A21 A(4,11,13) 109.5095 -DE/DX = 0.0 ! ! A22 A(7,11,12) 111.0827 -DE/DX = 0.0 ! ! A23 A(7,11,13) 108.6616 -DE/DX = 0.0 ! ! A24 A(12,11,13) 106.011 -DE/DX = 0.0 ! ! A25 A(1,14,9) 111.7996 -DE/DX = 0.0 ! ! A26 A(1,14,15) 109.5091 -DE/DX = 0.0 ! ! A27 A(1,14,16) 109.5986 -DE/DX = 0.0 ! ! A28 A(9,14,15) 108.661 -DE/DX = 0.0 ! ! A29 A(9,14,16) 111.0824 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.0108 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 115.376 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0073 -DE/DX = 0.0 ! ! D3 D(2,1,4,11) -122.9652 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0076 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -115.3612 -DE/DX = 0.0 ! ! D6 D(3,1,4,11) 121.6663 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) -121.6516 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) 122.9796 -DE/DX = 0.0 ! ! D9 D(14,1,4,11) 0.0071 -DE/DX = 0.0 ! ! D10 D(2,1,14,9) 162.6561 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) 42.1715 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) -73.7262 -DE/DX = 0.0 ! ! D13 D(3,1,14,9) -82.4336 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) 157.0819 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) 41.1842 -DE/DX = 0.0 ! ! D16 D(4,1,14,9) 39.3157 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) -81.1689 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) 162.9335 -DE/DX = 0.0 ! ! D19 D(1,4,11,7) -39.3261 -DE/DX = 0.0 ! ! D20 D(1,4,11,12) -162.9433 -DE/DX = 0.0 ! ! D21 D(1,4,11,13) 81.1585 -DE/DX = 0.0 ! ! D22 D(5,4,11,7) 82.4229 -DE/DX = 0.0 ! ! D23 D(5,4,11,12) -41.1943 -DE/DX = 0.0 ! ! D24 D(5,4,11,13) -157.0925 -DE/DX = 0.0 ! ! D25 D(6,4,11,7) -162.6664 -DE/DX = 0.0 ! ! D26 D(6,4,11,12) 73.7163 -DE/DX = 0.0 ! ! D27 D(6,4,11,13) -42.1818 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) 0.0001 -DE/DX = 0.0 ! ! D29 D(8,7,9,14) -179.7779 -DE/DX = 0.0 ! ! D30 D(11,7,9,10) 179.7789 -DE/DX = 0.0 ! ! D31 D(11,7,9,14) 0.0009 -DE/DX = 0.0 ! ! D32 D(8,7,11,4) -138.6537 -DE/DX = 0.0 ! ! D33 D(8,7,11,12) -15.8772 -DE/DX = 0.0 ! ! D34 D(8,7,11,13) 100.3682 -DE/DX = 0.0 ! ! D35 D(9,7,11,4) 41.5534 -DE/DX = 0.0 ! ! D36 D(9,7,11,12) 164.33 -DE/DX = 0.0 ! ! D37 D(9,7,11,13) -79.4246 -DE/DX = 0.0 ! ! D38 D(7,9,14,1) -41.5515 -DE/DX = 0.0 ! ! D39 D(7,9,14,15) 79.4267 -DE/DX = 0.0 ! ! D40 D(7,9,14,16) -164.3286 -DE/DX = 0.0 ! ! D41 D(10,9,14,1) 138.6565 -DE/DX = 0.0 ! ! D42 D(10,9,14,15) -100.3653 -DE/DX = 0.0 ! ! D43 D(10,9,14,16) 15.8794 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.249723 -0.769286 -0.088462 2 1 0 2.046037 -1.140291 0.583038 3 1 0 1.517740 -1.123934 -1.102960 4 6 0 1.248352 0.771473 -0.088574 5 1 0 1.515604 1.126453 -1.103158 6 1 0 2.044090 1.143993 0.582771 7 6 0 -1.262059 0.667722 -0.249158 8 1 0 -2.079905 1.262408 -0.640568 9 6 0 -1.260884 -0.669933 -0.249148 10 1 0 -2.077685 -1.266058 -0.640552 11 6 0 -0.090730 1.414537 0.317657 12 1 0 -0.104156 2.474408 0.001999 13 1 0 -0.177095 1.423552 1.425136 14 6 0 -0.088258 -1.414689 0.317694 15 1 0 -0.174655 -1.423868 1.425170 16 1 0 -0.099814 -2.474579 0.002025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105746 0.000000 3 H 1.107617 1.766906 0.000000 4 C 1.540760 2.177661 2.166591 0.000000 5 H 2.166594 2.874500 2.250388 1.107617 0.000000 6 H 2.177661 2.284285 2.874408 1.105746 1.766907 7 C 2.898252 3.860695 3.415596 2.517680 2.941966 8 H 3.939419 4.928851 4.341830 3.409253 3.627693 9 C 2.517704 3.442310 2.942085 2.898223 3.415438 10 H 3.409285 4.303263 3.627823 3.939382 4.341640 11 C 2.594384 3.341160 3.324028 1.540031 2.163796 12 H 3.516067 4.245821 4.098725 2.176573 2.379491 13 H 3.022470 3.496389 3.969057 2.179088 3.057085 14 C 1.540032 2.168160 2.163799 2.594394 3.323943 15 H 2.179085 2.391877 3.057059 3.022564 3.969075 16 H 2.176571 2.592794 2.379437 3.516051 4.098590 6 7 8 9 10 6 H 0.000000 7 C 3.442319 0.000000 8 H 4.303245 1.084309 0.000000 9 C 3.860734 1.337656 2.134935 0.000000 10 H 4.928883 2.134934 2.528467 1.084309 0.000000 11 C 2.168164 1.500341 2.213178 2.456734 3.471562 12 H 2.592733 2.160540 2.405290 3.359758 4.277707 13 H 2.391944 2.133468 2.813145 2.891453 3.887584 14 C 3.341261 2.456739 3.471566 1.500341 2.213175 15 H 3.496623 2.891465 3.887587 2.133460 2.813118 16 H 4.245898 3.359757 4.277705 2.160537 2.405286 11 12 13 14 15 11 C 0.000000 12 H 1.105960 0.000000 13 H 1.110878 1.770576 0.000000 14 C 2.829227 3.901922 3.047939 0.000000 15 H 3.047979 4.150536 2.847421 1.110879 0.000000 16 H 3.901914 4.948990 4.150499 1.105960 1.770575 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 -0.770529 -1.214202 -0.175506 2 1 0 -1.142352 -2.052794 0.441896 3 1 0 -1.125409 -1.414215 -1.205491 4 6 0 0.770231 -1.214367 -0.175577 5 1 0 1.124978 -1.414320 -1.205620 6 1 0 1.141933 -2.053116 0.441684 7 6 0 0.668996 1.301270 -0.169854 8 1 0 1.264512 2.142607 -0.506363 9 6 0 -0.668660 1.301434 -0.169879 10 1 0 -1.263956 2.142918 -0.506411 11 6 0 1.414620 0.094288 0.318265 12 1 0 2.474515 0.127492 0.004150 13 1 0 1.423684 0.107244 1.429031 14 6 0 -1.414607 0.094647 0.318231 15 1 0 -1.423737 0.107654 1.428996 16 1 0 -2.474475 0.128105 0.004051 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088536 4.6008562 2.5802374 ********************************************************************** 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 -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 Alpha occ. eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 Alpha occ. eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 Alpha occ. eigenvalues -- -0.39562 -0.34798 Alpha virt. eigenvalues -- 0.05455 0.14760 0.15683 0.17053 0.17148 Alpha virt. eigenvalues -- 0.18696 0.20182 0.21161 0.21383 0.22908 Alpha virt. eigenvalues -- 0.23240 0.23274 0.23833 0.24066 0.24077 Alpha virt. eigenvalues -- 0.24222 0.24734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243392 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877796 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871826 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243392 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871824 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877796 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.156159 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865572 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.156157 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865572 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.254794 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871310 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.859152 0.000000 0.000000 0.000000 14 C 0.000000 4.254794 0.000000 0.000000 15 H 0.000000 0.000000 0.859153 0.000000 16 H 0.000000 0.000000 0.000000 0.871310 Mulliken charges: 1 1 C -0.243392 2 H 0.122204 3 H 0.128174 4 C -0.243392 5 H 0.128176 6 H 0.122204 7 C -0.156159 8 H 0.134428 9 C -0.156157 10 H 0.134428 11 C -0.254794 12 H 0.128690 13 H 0.140848 14 C -0.254794 15 H 0.140847 16 H 0.128690 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006986 4 C 0.006988 7 C -0.021731 9 C -0.021730 11 C 0.014744 14 C 0.014743 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656819785D+02 E-N=-2.509985963111D+02 KE=-2.116451074851D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RPM6|ZDO|C6H10|QL2415|14-Nov-2017| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,1.2497225694,-0.7692861863,-0.0884620109|H,2.0460373 963,-1.1402912383,0.5830384654|H,1.5177404753,-1.1239335428,-1.1029600 425|C,1.2483517298,0.771472812,-0.0885738268|H,1.5156042069,1.12645338 72,-1.1031575665|H,2.0440898573,1.1439926125,0.5827711381|C,-1.2620587 826,0.6677222577,-0.2491578354|H,-2.0799048448,1.2624079487,-0.6405682 855|C,-1.2608836268,-0.6699327779,-0.2491482468|H,-2.077684534,-1.2660 583395,-0.6405515515|C,-0.0907297043,1.4145372483,0.3176565471|H,-0.10 41560035,2.4744083449,0.0019985815|H,-0.177095031,1.4235516928,1.42513 58692|C,-0.0882580802,-1.414688947,0.3176939519|H,-0.1746552888,-1.423 8679173,1.4251703154|H,-0.0998143389,-2.4745793549,0.0020254973||Versi on=EM64W-G09RevD.01|State=1-A|HF=-0.0017802|RMSD=2.083e-009|RMSF=3.095 e-005|Dipole=0.1779363,0.0001477,0.097904|PG=C01 [X(C6H10)]||@ KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 14:22:39 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex1\product_IRC_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2497225694,-0.7692861863,-0.0884620109 H,0,2.0460373963,-1.1402912383,0.5830384654 H,0,1.5177404753,-1.1239335428,-1.1029600425 C,0,1.2483517298,0.771472812,-0.0885738268 H,0,1.5156042069,1.1264533872,-1.1031575665 H,0,2.0440898573,1.1439926125,0.5827711381 C,0,-1.2620587826,0.6677222577,-0.2491578354 H,0,-2.0799048448,1.2624079487,-0.6405682855 C,0,-1.2608836268,-0.6699327779,-0.2491482468 H,0,-2.077684534,-1.2660583395,-0.6405515515 C,0,-0.0907297043,1.4145372483,0.3176565471 H,0,-0.1041560035,2.4744083449,0.0019985815 H,0,-0.177095031,1.4235516928,1.4251358692 C,0,-0.0882580802,-1.414688947,0.3176939519 H,0,-0.1746552888,-1.4238679173,1.4251703154 H,0,-0.0998143389,-2.4745793549,0.0020254973 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1057 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5408 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.54 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.1076 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.1057 calculate D2E/DX2 analytically ! ! R7 R(4,11) 1.54 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0843 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.3377 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.5003 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0843 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.5003 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.106 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.1109 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1109 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.106 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.9342 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.6461 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 108.9597 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6834 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 108.518 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 114.7292 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 108.6836 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 109.6461 calculate D2E/DX2 analytically ! ! A9 A(1,4,11) 114.7286 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 105.9343 calculate D2E/DX2 analytically ! ! A11 A(5,4,11) 108.5179 calculate D2E/DX2 analytically ! ! A12 A(6,4,11) 108.9601 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 123.3061 calculate D2E/DX2 analytically ! ! A14 A(8,7,11) 116.8869 calculate D2E/DX2 analytically ! ! A15 A(9,7,11) 119.8067 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 123.306 calculate D2E/DX2 analytically ! ! A17 A(7,9,14) 119.807 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 116.8866 calculate D2E/DX2 analytically ! ! A19 A(4,11,7) 111.798 calculate D2E/DX2 analytically ! ! A20 A(4,11,12) 109.5989 calculate D2E/DX2 analytically ! ! A21 A(4,11,13) 109.5095 calculate D2E/DX2 analytically ! ! A22 A(7,11,12) 111.0827 calculate D2E/DX2 analytically ! ! A23 A(7,11,13) 108.6616 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 106.011 calculate D2E/DX2 analytically ! ! A25 A(1,14,9) 111.7996 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 109.5091 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 109.5986 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 108.661 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 111.0824 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 106.0108 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 115.376 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0073 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,11) -122.9652 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 0.0076 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -115.3612 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,11) 121.6663 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,5) -121.6516 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,6) 122.9796 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,11) 0.0071 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,9) 162.6561 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) 42.1715 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) -73.7262 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,9) -82.4336 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) 157.0819 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) 41.1842 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,9) 39.3157 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) -81.1689 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) 162.9335 calculate D2E/DX2 analytically ! ! D19 D(1,4,11,7) -39.3261 calculate D2E/DX2 analytically ! ! D20 D(1,4,11,12) -162.9433 calculate D2E/DX2 analytically ! ! D21 D(1,4,11,13) 81.1585 calculate D2E/DX2 analytically ! ! D22 D(5,4,11,7) 82.4229 calculate D2E/DX2 analytically ! ! D23 D(5,4,11,12) -41.1943 calculate D2E/DX2 analytically ! ! D24 D(5,4,11,13) -157.0925 calculate D2E/DX2 analytically ! ! D25 D(6,4,11,7) -162.6664 calculate D2E/DX2 analytically ! ! D26 D(6,4,11,12) 73.7163 calculate D2E/DX2 analytically ! ! D27 D(6,4,11,13) -42.1818 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) 0.0001 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,14) -179.7779 calculate D2E/DX2 analytically ! ! D30 D(11,7,9,10) 179.7789 calculate D2E/DX2 analytically ! ! D31 D(11,7,9,14) 0.0009 calculate D2E/DX2 analytically ! ! D32 D(8,7,11,4) -138.6537 calculate D2E/DX2 analytically ! ! D33 D(8,7,11,12) -15.8772 calculate D2E/DX2 analytically ! ! D34 D(8,7,11,13) 100.3682 calculate D2E/DX2 analytically ! ! D35 D(9,7,11,4) 41.5534 calculate D2E/DX2 analytically ! ! D36 D(9,7,11,12) 164.33 calculate D2E/DX2 analytically ! ! D37 D(9,7,11,13) -79.4246 calculate D2E/DX2 analytically ! ! D38 D(7,9,14,1) -41.5515 calculate D2E/DX2 analytically ! ! D39 D(7,9,14,15) 79.4267 calculate D2E/DX2 analytically ! ! D40 D(7,9,14,16) -164.3286 calculate D2E/DX2 analytically ! ! D41 D(10,9,14,1) 138.6565 calculate D2E/DX2 analytically ! ! D42 D(10,9,14,15) -100.3653 calculate D2E/DX2 analytically ! ! D43 D(10,9,14,16) 15.8794 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.249723 -0.769286 -0.088462 2 1 0 2.046037 -1.140291 0.583038 3 1 0 1.517740 -1.123934 -1.102960 4 6 0 1.248352 0.771473 -0.088574 5 1 0 1.515604 1.126453 -1.103158 6 1 0 2.044090 1.143993 0.582771 7 6 0 -1.262059 0.667722 -0.249158 8 1 0 -2.079905 1.262408 -0.640568 9 6 0 -1.260884 -0.669933 -0.249148 10 1 0 -2.077685 -1.266058 -0.640552 11 6 0 -0.090730 1.414537 0.317657 12 1 0 -0.104156 2.474408 0.001999 13 1 0 -0.177095 1.423552 1.425136 14 6 0 -0.088258 -1.414689 0.317694 15 1 0 -0.174655 -1.423868 1.425170 16 1 0 -0.099814 -2.474579 0.002025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105746 0.000000 3 H 1.107617 1.766906 0.000000 4 C 1.540760 2.177661 2.166591 0.000000 5 H 2.166594 2.874500 2.250388 1.107617 0.000000 6 H 2.177661 2.284285 2.874408 1.105746 1.766907 7 C 2.898252 3.860695 3.415596 2.517680 2.941966 8 H 3.939419 4.928851 4.341830 3.409253 3.627693 9 C 2.517704 3.442310 2.942085 2.898223 3.415438 10 H 3.409285 4.303263 3.627823 3.939382 4.341640 11 C 2.594384 3.341160 3.324028 1.540031 2.163796 12 H 3.516067 4.245821 4.098725 2.176573 2.379491 13 H 3.022470 3.496389 3.969057 2.179088 3.057085 14 C 1.540032 2.168160 2.163799 2.594394 3.323943 15 H 2.179085 2.391877 3.057059 3.022564 3.969075 16 H 2.176571 2.592794 2.379437 3.516051 4.098590 6 7 8 9 10 6 H 0.000000 7 C 3.442319 0.000000 8 H 4.303245 1.084309 0.000000 9 C 3.860734 1.337656 2.134935 0.000000 10 H 4.928883 2.134934 2.528467 1.084309 0.000000 11 C 2.168164 1.500341 2.213178 2.456734 3.471562 12 H 2.592733 2.160540 2.405290 3.359758 4.277707 13 H 2.391944 2.133468 2.813145 2.891453 3.887584 14 C 3.341261 2.456739 3.471566 1.500341 2.213175 15 H 3.496623 2.891465 3.887587 2.133460 2.813118 16 H 4.245898 3.359757 4.277705 2.160537 2.405286 11 12 13 14 15 11 C 0.000000 12 H 1.105960 0.000000 13 H 1.110878 1.770576 0.000000 14 C 2.829227 3.901922 3.047939 0.000000 15 H 3.047979 4.150536 2.847421 1.110879 0.000000 16 H 3.901914 4.948990 4.150499 1.105960 1.770575 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 -0.770529 -1.214202 -0.175506 2 1 0 -1.142352 -2.052794 0.441896 3 1 0 -1.125409 -1.414215 -1.205491 4 6 0 0.770231 -1.214367 -0.175577 5 1 0 1.124978 -1.414320 -1.205620 6 1 0 1.141933 -2.053116 0.441684 7 6 0 0.668996 1.301270 -0.169854 8 1 0 1.264512 2.142607 -0.506363 9 6 0 -0.668660 1.301434 -0.169879 10 1 0 -1.263956 2.142918 -0.506411 11 6 0 1.414620 0.094288 0.318265 12 1 0 2.474515 0.127492 0.004150 13 1 0 1.423684 0.107244 1.429031 14 6 0 -1.414607 0.094647 0.318231 15 1 0 -1.423737 0.107654 1.428996 16 1 0 -2.474475 0.128105 0.004051 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088536 4.6008562 2.5802374 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4656819785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex1\product_IRC_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = -0.178023357361E-02 A.U. after 2 cycles NFock= 1 Conv=0.29D-09 -V/T= 0.9999 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.62D-01 Max=3.20D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.53D-02 Max=1.85D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.90D-03 Max=5.36D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.00D-04 Max=5.65D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.04D-04 Max=4.70D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.75D-05 Max=9.77D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=9.79D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 17 RMS=2.70D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 1 RMS=3.17D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.07D-09 Max=1.38D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 41.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 Alpha occ. eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 Alpha occ. eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 Alpha occ. eigenvalues -- -0.39562 -0.34798 Alpha virt. eigenvalues -- 0.05455 0.14760 0.15683 0.17053 0.17148 Alpha virt. eigenvalues -- 0.18696 0.20182 0.21161 0.21383 0.22908 Alpha virt. eigenvalues -- 0.23240 0.23274 0.23833 0.24066 0.24077 Alpha virt. eigenvalues -- 0.24222 0.24734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243392 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877796 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871826 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243391 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871824 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877796 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.156159 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865572 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.156157 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865572 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.254794 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871310 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.859152 0.000000 0.000000 0.000000 14 C 0.000000 4.254794 0.000000 0.000000 15 H 0.000000 0.000000 0.859153 0.000000 16 H 0.000000 0.000000 0.000000 0.871310 Mulliken charges: 1 1 C -0.243392 2 H 0.122204 3 H 0.128174 4 C -0.243391 5 H 0.128176 6 H 0.122204 7 C -0.156159 8 H 0.134428 9 C -0.156157 10 H 0.134428 11 C -0.254794 12 H 0.128690 13 H 0.140848 14 C -0.254794 15 H 0.140847 16 H 0.128690 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006986 4 C 0.006988 7 C -0.021731 9 C -0.021730 11 C 0.014744 14 C 0.014743 APT charges: 1 1 C -0.218683 2 H 0.111871 3 H 0.116735 4 C -0.218683 5 H 0.116735 6 H 0.111872 7 C -0.143339 8 H 0.146464 9 C -0.143334 10 H 0.146464 11 C -0.271750 12 H 0.129018 13 H 0.129668 14 C -0.271753 15 H 0.129668 16 H 0.129019 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009923 4 C 0.009925 7 C 0.003125 9 C 0.003130 11 C -0.013063 14 C -0.013066 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656819785D+02 E-N=-2.509985963094D+02 KE=-2.116451074882D+01 Exact polarizability: 57.668 -0.002 38.400 0.000 -2.597 29.442 Approx polarizability: 41.070 -0.002 25.545 0.000 -2.189 20.649 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 --- -43.2575 -2.4445 -0.8463 -0.0043 0.2558 0.6531 Low frequencies --- 3.2154 170.1313 366.9301 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.6165814 2.1082844 5.5104643 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 -- -43.2567 170.1313 366.9301 Red. masses -- 1.6150 1.7783 1.9820 Frc consts -- 0.0018 0.0303 0.1572 IR Inten -- 0.2870 0.0049 1.1683 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.14 0.00 -0.03 0.06 -0.05 -0.02 0.00 2 1 0.17 0.08 0.41 0.02 0.04 0.17 -0.05 -0.03 -0.01 3 1 -0.16 -0.33 0.25 0.02 -0.19 0.08 -0.07 0.00 0.00 4 6 0.00 0.05 -0.14 0.00 -0.03 0.06 -0.05 0.02 0.00 5 1 -0.16 0.33 -0.25 -0.02 -0.19 0.08 -0.07 0.00 0.00 6 1 0.17 -0.08 -0.41 -0.02 0.04 0.17 -0.05 0.03 0.01 7 6 0.02 0.00 0.04 0.00 0.03 0.08 0.00 0.07 0.19 8 1 0.04 0.00 0.08 -0.03 0.11 0.23 -0.01 0.18 0.45 9 6 0.02 0.00 -0.04 0.00 0.03 0.08 0.00 -0.07 -0.19 10 1 0.04 0.00 -0.08 0.03 0.11 0.23 -0.01 -0.18 -0.45 11 6 -0.02 -0.02 0.06 0.08 0.00 -0.13 0.04 0.01 -0.03 12 1 0.01 0.00 0.18 0.00 0.00 -0.41 -0.04 0.01 -0.31 13 1 -0.15 -0.11 0.06 0.38 0.01 -0.13 0.33 -0.09 -0.04 14 6 -0.02 0.02 -0.06 -0.08 0.00 -0.13 0.04 -0.01 0.03 15 1 -0.15 0.11 -0.06 -0.38 0.01 -0.13 0.33 0.09 0.04 16 1 0.01 0.00 -0.18 0.00 0.00 -0.41 -0.04 -0.01 0.31 4 5 6 A A A Frequencies -- 451.6905 507.7570 680.6427 Red. masses -- 2.9857 4.6303 1.8407 Frc consts -- 0.3589 0.7033 0.5024 IR Inten -- 8.4140 0.1217 4.1944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.14 0.00 0.20 0.19 0.06 -0.02 -0.05 -0.06 2 1 0.02 0.01 -0.17 0.12 0.22 0.06 0.00 0.07 0.14 3 1 0.07 0.28 -0.07 0.18 0.27 0.05 -0.03 -0.30 0.01 4 6 0.02 0.14 0.00 0.20 -0.19 -0.06 -0.02 0.05 0.06 5 1 -0.07 0.28 -0.07 0.18 -0.27 -0.05 -0.03 0.30 -0.01 6 1 -0.02 0.01 -0.17 0.12 -0.22 -0.06 0.00 -0.07 -0.14 7 6 0.00 -0.16 -0.01 -0.18 -0.14 0.10 -0.07 -0.12 -0.01 8 1 -0.09 -0.18 -0.26 -0.06 -0.16 0.20 -0.01 -0.22 -0.20 9 6 0.00 -0.16 -0.01 -0.18 0.14 -0.10 -0.07 0.12 0.01 10 1 0.09 -0.18 -0.26 -0.06 0.16 -0.20 -0.01 0.22 0.20 11 6 0.20 0.01 0.06 -0.03 -0.15 -0.03 0.06 -0.01 0.09 12 1 0.15 0.02 -0.10 -0.05 0.11 -0.05 -0.02 0.00 -0.25 13 1 0.38 0.01 0.05 -0.01 -0.27 -0.03 0.43 0.07 0.06 14 6 -0.20 0.01 0.06 -0.03 0.15 0.03 0.06 0.01 -0.09 15 1 -0.38 0.01 0.05 -0.01 0.27 0.03 0.43 -0.07 -0.06 16 1 -0.15 0.02 -0.10 -0.05 -0.11 0.05 -0.02 0.00 0.25 7 8 9 A A A Frequencies -- 746.6215 776.8241 910.6714 Red. masses -- 1.2397 1.2224 1.9673 Frc consts -- 0.4072 0.4346 0.9613 IR Inten -- 45.3558 43.5991 1.2585 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.06 -0.01 0.02 0.04 -0.08 -0.10 0.03 2 1 -0.23 -0.19 -0.33 -0.07 -0.04 -0.10 -0.27 -0.09 -0.13 3 1 0.22 0.34 -0.11 0.10 0.13 -0.04 0.15 0.00 -0.07 4 6 -0.02 -0.04 0.06 0.01 0.02 0.04 0.08 -0.10 0.03 5 1 -0.22 0.34 -0.11 -0.10 0.13 -0.04 -0.15 0.00 -0.07 6 1 0.23 -0.19 -0.33 0.07 -0.04 -0.10 0.27 -0.09 -0.13 7 6 0.00 0.04 -0.01 0.00 -0.04 -0.06 0.01 0.06 0.05 8 1 0.04 -0.02 -0.06 -0.02 0.22 0.56 -0.08 -0.01 -0.29 9 6 0.00 0.04 -0.01 0.00 -0.04 -0.06 -0.01 0.06 0.05 10 1 -0.04 -0.02 -0.06 0.02 0.22 0.56 0.08 -0.01 -0.29 11 6 -0.05 -0.01 0.01 0.04 -0.01 -0.02 0.12 0.04 -0.06 12 1 -0.11 -0.05 -0.24 0.09 -0.04 0.18 0.20 0.15 0.33 13 1 0.19 0.07 0.00 -0.16 0.12 -0.01 -0.26 -0.05 -0.03 14 6 0.05 -0.01 0.01 -0.04 -0.01 -0.02 -0.12 0.04 -0.06 15 1 -0.19 0.07 0.00 0.16 0.12 -0.01 0.26 -0.05 -0.03 16 1 0.11 -0.05 -0.24 -0.09 -0.04 0.18 -0.20 0.15 0.33 10 11 12 A A A Frequencies -- 913.0247 939.2884 987.4066 Red. masses -- 2.0300 1.4094 2.3337 Frc consts -- 0.9970 0.7326 1.3406 IR Inten -- 0.4967 0.1220 8.2434 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.10 -0.07 -0.01 -0.01 -0.04 0.12 0.12 0.07 2 1 0.10 0.28 0.26 -0.01 0.05 0.06 -0.01 0.11 0.00 3 1 0.06 -0.24 0.02 -0.03 -0.13 0.01 0.37 0.03 -0.04 4 6 0.05 -0.10 0.07 -0.01 0.01 0.04 -0.12 0.12 0.07 5 1 0.06 0.24 -0.02 -0.03 0.13 -0.01 -0.37 0.03 -0.04 6 1 0.10 -0.28 -0.26 -0.01 -0.05 -0.06 0.01 0.11 0.00 7 6 0.06 0.09 -0.06 -0.03 -0.07 -0.09 0.01 -0.02 0.07 8 1 0.04 0.12 0.04 -0.02 0.20 0.60 0.01 -0.14 -0.21 9 6 0.06 -0.09 0.06 -0.03 0.07 0.09 -0.01 -0.02 0.07 10 1 0.04 -0.12 -0.04 -0.02 -0.20 -0.60 -0.01 -0.14 -0.21 11 6 -0.12 -0.01 0.03 0.04 -0.01 -0.02 -0.03 -0.07 -0.12 12 1 -0.19 -0.10 -0.31 0.07 -0.06 0.10 0.04 -0.29 0.15 13 1 0.18 0.19 0.00 -0.08 0.18 -0.01 -0.31 -0.11 -0.08 14 6 -0.12 0.01 -0.03 0.04 0.01 0.02 0.03 -0.07 -0.12 15 1 0.18 -0.19 0.00 -0.08 -0.18 0.01 0.31 -0.11 -0.08 16 1 -0.19 0.10 0.31 0.07 0.06 -0.10 -0.04 -0.29 0.15 13 14 15 A A A Frequencies -- 989.4738 1048.8269 1075.1928 Red. masses -- 1.9427 1.9614 2.1215 Frc consts -- 1.1206 1.2712 1.4450 IR Inten -- 17.0371 2.9783 1.2714 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.11 -0.04 0.04 -0.02 -0.01 0.01 -0.04 -0.12 2 1 -0.21 0.32 0.19 0.31 -0.18 -0.05 0.23 0.02 0.10 3 1 -0.14 -0.08 0.04 -0.10 0.00 0.03 -0.04 -0.30 -0.01 4 6 -0.03 -0.11 0.04 -0.04 -0.02 -0.01 0.01 0.04 0.12 5 1 -0.14 0.08 -0.04 0.10 0.00 0.03 -0.04 0.30 0.01 6 1 -0.21 -0.32 -0.19 -0.31 -0.18 -0.05 0.23 -0.02 -0.10 7 6 -0.05 0.08 0.02 0.04 0.14 -0.04 -0.01 -0.02 0.11 8 1 -0.30 0.16 -0.21 0.21 0.01 -0.03 0.13 -0.21 -0.14 9 6 -0.05 -0.08 -0.02 -0.04 0.14 -0.04 -0.01 0.02 -0.11 10 1 -0.30 -0.16 0.21 -0.21 0.01 -0.03 0.13 0.21 0.14 11 6 0.13 0.02 0.01 0.10 -0.08 0.04 -0.01 -0.03 -0.14 12 1 0.15 0.02 0.22 0.12 -0.48 0.11 0.07 -0.22 0.15 13 1 -0.10 0.03 0.01 0.08 0.09 0.02 -0.27 0.23 -0.09 14 6 0.13 -0.02 -0.01 -0.10 -0.08 0.04 -0.01 0.03 0.14 15 1 -0.10 -0.03 -0.01 -0.08 0.09 0.02 -0.27 -0.23 0.09 16 1 0.15 -0.02 -0.22 -0.12 -0.48 0.11 0.07 0.22 -0.15 16 17 18 A A A Frequencies -- 1117.7041 1143.1412 1157.8393 Red. masses -- 1.2246 1.1532 1.1816 Frc consts -- 0.9013 0.8879 0.9333 IR Inten -- 2.8575 1.3962 0.2469 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.03 -0.01 0.00 -0.06 0.01 -0.06 0.04 2 1 0.00 0.00 0.00 -0.08 0.10 0.07 -0.38 0.11 0.01 3 1 -0.17 0.09 0.01 0.04 -0.18 -0.03 0.49 -0.20 -0.10 4 6 -0.02 -0.03 -0.03 -0.01 0.00 0.06 0.01 0.06 -0.04 5 1 0.17 0.09 0.01 0.04 0.18 0.03 0.49 0.20 0.10 6 1 0.00 0.00 0.00 -0.08 -0.10 -0.07 -0.38 -0.11 -0.01 7 6 0.00 -0.04 0.05 0.02 -0.01 -0.02 -0.01 0.02 0.00 8 1 -0.25 0.07 -0.10 0.12 -0.05 0.04 -0.08 0.05 -0.03 9 6 0.00 -0.04 0.05 0.02 0.01 0.02 -0.01 -0.02 0.00 10 1 0.25 0.07 -0.10 0.12 0.05 -0.04 -0.08 -0.05 0.03 11 6 -0.02 0.05 -0.02 -0.01 0.02 -0.04 0.00 -0.04 -0.03 12 1 0.00 -0.31 0.01 -0.02 0.50 -0.01 0.01 -0.18 0.01 13 1 -0.05 0.52 -0.01 -0.07 -0.41 -0.03 -0.01 -0.06 -0.02 14 6 0.02 0.05 -0.02 -0.01 -0.02 0.04 0.00 0.04 0.03 15 1 0.06 0.52 -0.01 -0.07 0.41 0.03 -0.01 0.06 0.02 16 1 0.00 -0.31 0.01 -0.02 -0.50 0.01 0.01 0.18 -0.01 19 20 21 A A A Frequencies -- 1164.2746 1173.3468 1177.0889 Red. masses -- 1.2025 1.3316 1.3040 Frc consts -- 0.9604 1.0801 1.0645 IR Inten -- 3.2484 2.3946 0.0051 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.05 -0.10 0.03 -0.01 -0.01 0.04 0.06 2 1 0.42 -0.29 -0.11 -0.16 0.11 0.05 -0.29 0.12 0.02 3 1 -0.26 0.24 0.08 0.00 -0.02 -0.02 0.06 0.01 0.02 4 6 0.03 0.02 0.05 0.10 0.03 -0.01 -0.01 -0.04 -0.06 5 1 0.26 0.24 0.08 0.00 -0.02 -0.02 0.06 -0.01 -0.02 6 1 -0.42 -0.29 -0.11 0.16 0.11 0.05 -0.29 -0.12 -0.02 7 6 -0.01 -0.01 0.02 0.00 0.00 0.02 0.01 -0.03 0.04 8 1 0.03 -0.06 -0.04 0.47 -0.32 0.06 0.28 -0.21 0.05 9 6 0.01 -0.01 0.02 0.00 0.00 0.02 0.01 0.03 -0.04 10 1 -0.03 -0.06 -0.04 -0.47 -0.32 0.06 0.28 0.21 -0.05 11 6 -0.02 -0.02 -0.06 -0.02 -0.04 -0.02 -0.01 0.08 -0.01 12 1 0.00 0.27 0.02 0.01 -0.03 0.04 -0.01 0.24 0.00 13 1 -0.10 0.05 -0.05 0.04 0.33 -0.02 -0.03 0.45 -0.01 14 6 0.02 -0.02 -0.06 0.02 -0.04 -0.02 -0.01 -0.08 0.01 15 1 0.10 0.05 -0.05 -0.04 0.33 -0.02 -0.03 -0.45 0.01 16 1 0.00 0.27 0.02 -0.01 -0.03 0.04 -0.01 -0.24 0.00 22 23 24 A A A Frequencies -- 1240.6960 1258.4829 1272.6709 Red. masses -- 1.0498 2.3747 1.1174 Frc consts -- 0.9521 2.2159 1.0664 IR Inten -- 2.0795 0.0714 35.4178 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.19 -0.08 -0.03 0.01 0.04 0.01 2 1 0.22 -0.15 -0.11 0.02 -0.03 -0.05 -0.07 -0.12 -0.23 3 1 0.39 -0.34 -0.08 -0.01 -0.01 0.02 -0.06 -0.25 0.08 4 6 0.00 0.01 -0.02 -0.19 -0.08 -0.03 0.01 -0.04 -0.01 5 1 -0.39 -0.34 -0.08 0.01 -0.01 0.02 -0.06 0.25 -0.08 6 1 -0.22 -0.15 -0.11 -0.02 -0.03 -0.05 -0.07 0.12 0.23 7 6 -0.01 0.00 0.01 -0.01 -0.04 0.01 0.00 -0.02 0.01 8 1 -0.08 0.04 -0.03 0.45 -0.31 0.14 -0.02 0.00 0.00 9 6 0.01 0.00 0.01 0.01 -0.04 0.01 0.00 0.02 -0.01 10 1 0.08 0.04 -0.03 -0.45 -0.31 0.14 -0.02 0.00 0.00 11 6 0.00 -0.02 0.03 0.06 0.11 0.01 0.04 0.03 0.03 12 1 -0.03 0.20 -0.03 0.01 0.25 -0.07 -0.10 -0.11 -0.40 13 1 0.00 0.30 0.02 -0.18 0.11 0.00 -0.41 -0.07 0.02 14 6 0.00 -0.02 0.03 -0.06 0.11 0.01 0.04 -0.03 -0.03 15 1 0.00 0.30 0.02 0.18 0.11 0.00 -0.41 0.07 -0.02 16 1 0.03 0.20 -0.03 -0.01 0.25 -0.07 -0.10 0.11 0.40 25 26 27 A A A Frequencies -- 1277.9467 1281.1607 1287.8745 Red. masses -- 1.1161 1.1260 1.0874 Frc consts -- 1.0740 1.0889 1.0626 IR Inten -- 0.4139 15.9096 22.2603 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.01 0.04 -0.02 0.00 -0.02 -0.05 -0.02 2 1 0.14 0.16 0.35 0.02 0.00 0.01 0.26 0.15 0.39 3 1 0.17 0.35 -0.15 0.02 0.01 -0.01 0.29 0.36 -0.19 4 6 -0.03 0.05 0.01 -0.04 -0.02 0.00 0.02 -0.05 -0.02 5 1 0.17 -0.35 0.15 -0.03 0.01 -0.01 -0.29 0.36 -0.19 6 1 0.14 -0.16 -0.35 -0.02 0.00 0.01 -0.26 0.15 0.39 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 6 0.03 0.01 0.02 -0.05 0.01 -0.03 0.00 0.01 0.01 12 1 -0.06 0.01 -0.26 0.12 0.09 0.48 -0.01 0.01 -0.02 13 1 -0.28 0.02 0.02 0.49 0.02 -0.03 -0.02 0.01 0.00 14 6 0.03 -0.01 -0.02 0.05 0.01 -0.03 0.00 0.01 0.01 15 1 -0.28 -0.02 -0.02 -0.49 0.02 -0.03 0.02 0.01 0.00 16 1 -0.06 -0.01 0.26 -0.12 0.09 0.48 0.01 0.01 -0.02 28 29 30 A A A Frequencies -- 1300.5485 1322.9228 1339.9968 Red. masses -- 1.7646 1.5859 1.7365 Frc consts -- 1.7585 1.6353 1.8371 IR Inten -- 11.3785 5.1778 28.6371 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 0.01 0.06 -0.06 -0.02 0.08 0.00 -0.01 2 1 0.16 0.02 0.09 -0.24 0.12 0.01 -0.26 0.23 0.13 3 1 0.22 -0.03 -0.07 -0.28 0.12 0.07 -0.17 0.15 0.03 4 6 -0.04 -0.08 -0.01 0.06 0.06 0.02 -0.08 0.00 -0.01 5 1 0.22 0.03 0.07 -0.28 -0.12 -0.07 0.17 0.15 0.03 6 1 0.16 -0.02 -0.09 -0.24 -0.12 -0.01 0.26 0.23 0.13 7 6 -0.02 -0.03 0.00 -0.08 0.10 -0.04 0.00 0.05 -0.01 8 1 0.19 -0.13 0.07 0.43 -0.24 0.10 -0.14 0.12 -0.07 9 6 -0.02 0.03 0.00 -0.08 -0.10 0.04 0.00 0.05 -0.01 10 1 0.19 0.13 -0.07 0.43 0.24 -0.10 0.14 0.12 -0.07 11 6 0.00 0.16 -0.01 0.02 -0.02 0.01 0.04 -0.15 0.02 12 1 0.05 -0.41 0.12 0.01 -0.19 -0.02 0.00 0.41 -0.01 13 1 0.12 -0.34 -0.01 -0.02 -0.14 0.01 -0.04 0.27 0.01 14 6 0.00 -0.16 0.01 0.02 0.02 -0.01 -0.04 -0.15 0.02 15 1 0.12 0.34 0.01 -0.02 0.14 -0.01 0.04 0.27 0.01 16 1 0.05 0.41 -0.12 0.01 0.19 0.02 0.00 0.41 -0.01 31 32 33 A A A Frequencies -- 1358.4529 1786.2614 2655.9742 Red. masses -- 1.8087 8.9570 1.0760 Frc consts -- 1.9665 16.8385 4.4722 IR Inten -- 3.8542 0.5646 1.1737 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 -0.03 -0.01 0.00 0.00 0.00 0.02 -0.05 2 1 -0.35 0.23 0.10 0.02 -0.01 -0.01 -0.15 -0.33 0.22 3 1 -0.32 0.17 0.07 0.01 -0.01 0.00 0.15 0.10 0.42 4 6 0.08 0.06 0.03 0.01 0.00 0.00 0.00 -0.02 0.05 5 1 -0.32 -0.17 -0.07 -0.01 -0.01 0.00 0.15 -0.10 -0.42 6 1 -0.35 -0.23 -0.10 -0.02 -0.01 -0.01 -0.15 0.33 -0.22 7 6 0.06 -0.10 0.04 0.59 -0.06 0.03 0.00 0.00 0.00 8 1 -0.27 0.14 -0.05 0.12 0.24 -0.09 0.01 0.01 -0.01 9 6 0.06 0.10 -0.04 -0.59 -0.06 0.03 0.00 0.00 0.00 10 1 -0.27 -0.14 0.05 -0.12 0.24 -0.09 0.01 -0.02 0.01 11 6 -0.06 0.09 -0.02 -0.05 0.02 -0.01 0.01 0.00 -0.02 12 1 -0.03 -0.18 -0.02 -0.01 0.21 -0.11 -0.19 -0.01 0.04 13 1 0.01 -0.11 0.00 0.00 0.07 0.03 0.01 0.00 0.28 14 6 -0.06 -0.09 0.02 0.05 0.02 -0.01 0.01 0.00 0.02 15 1 0.01 0.11 0.00 0.00 0.07 0.03 0.01 0.00 -0.28 16 1 -0.03 0.18 0.02 0.01 0.21 -0.11 -0.19 0.01 -0.04 34 35 36 A A A Frequencies -- 2667.1397 2675.5285 2688.3135 Red. masses -- 1.0804 1.0857 1.0935 Frc consts -- 4.5284 4.5792 4.6560 IR Inten -- 10.5779 7.1256 94.2641 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.00 -0.01 0.03 0.00 0.02 -0.05 2 1 -0.07 -0.16 0.10 0.09 0.21 -0.14 -0.16 -0.35 0.23 3 1 0.09 0.05 0.24 -0.07 -0.05 -0.20 0.15 0.10 0.39 4 6 0.00 0.01 -0.03 0.00 0.01 -0.03 0.00 0.02 -0.05 5 1 -0.09 0.05 0.24 -0.07 0.05 0.20 -0.15 0.10 0.39 6 1 0.07 -0.16 0.10 0.09 -0.21 0.14 0.16 -0.35 0.23 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 -0.03 0.01 0.03 0.04 -0.01 0.02 0.02 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 -0.03 0.01 0.03 -0.04 0.01 -0.02 0.02 -0.01 11 6 -0.03 0.00 0.04 0.03 0.00 -0.04 0.02 0.00 -0.02 12 1 0.37 0.01 -0.09 -0.39 -0.01 0.09 -0.23 -0.01 0.06 13 1 -0.03 0.00 -0.49 0.03 0.00 0.46 0.02 0.00 0.23 14 6 0.03 0.00 0.04 0.03 0.00 0.04 -0.02 0.00 -0.02 15 1 0.03 0.00 -0.49 0.03 0.00 -0.46 -0.02 0.00 0.23 16 1 -0.37 0.01 -0.09 -0.39 0.01 -0.09 0.23 -0.01 0.06 37 38 39 A A A Frequencies -- 2739.9558 2741.0030 2741.6125 Red. masses -- 1.0505 1.0492 1.0469 Frc consts -- 4.6464 4.6444 4.6362 IR Inten -- 24.6590 43.8214 35.2431 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 0.00 -0.01 -0.01 -0.02 -0.03 -0.01 2 1 -0.16 -0.38 0.29 0.02 0.04 -0.04 0.15 0.35 -0.27 3 1 -0.15 -0.08 -0.45 0.03 0.02 0.09 0.15 0.08 0.45 4 6 0.03 -0.03 -0.01 0.00 0.01 0.01 0.02 -0.03 -0.01 5 1 -0.15 0.08 0.45 0.03 -0.02 -0.09 -0.15 0.08 0.45 6 1 -0.16 0.38 -0.29 0.02 -0.04 0.04 -0.15 0.35 -0.27 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 0.00 -0.01 -0.02 0.01 0.01 0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.01 0.00 -0.01 0.02 -0.01 -0.01 0.01 -0.01 11 6 0.01 -0.01 0.00 0.04 0.00 0.02 -0.01 -0.01 -0.01 12 1 -0.11 -0.01 0.03 -0.51 -0.02 0.16 0.12 0.00 -0.04 13 1 0.00 0.00 -0.04 0.00 0.00 -0.45 0.00 0.00 0.16 14 6 0.01 0.01 0.00 0.04 0.00 -0.02 0.01 -0.01 -0.01 15 1 0.00 0.00 0.04 0.00 0.00 0.45 0.00 0.00 0.16 16 1 -0.11 0.01 -0.03 -0.51 0.02 -0.16 -0.12 0.00 -0.04 40 41 42 A A A Frequencies -- 2742.4810 2755.2095 2768.3260 Red. masses -- 1.0472 1.0695 1.0802 Frc consts -- 4.6405 4.7835 4.8772 IR Inten -- 14.2208 73.0370 55.4438 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.05 -0.13 0.10 0.00 0.01 0.00 -0.01 -0.01 0.01 3 1 -0.03 -0.02 -0.11 0.00 0.00 0.00 -0.01 0.00 -0.02 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.03 -0.02 -0.11 0.00 0.00 0.00 0.01 0.00 -0.02 6 1 0.05 -0.13 0.10 0.00 -0.01 0.00 0.01 -0.01 0.01 7 6 0.00 0.01 0.00 0.03 0.04 -0.02 -0.03 -0.04 0.02 8 1 -0.03 -0.04 0.02 -0.39 -0.54 0.22 0.39 0.54 -0.22 9 6 0.00 0.01 0.00 0.03 -0.04 0.02 0.03 -0.04 0.02 10 1 0.03 -0.04 0.02 -0.39 0.54 -0.22 -0.39 0.54 -0.22 11 6 -0.04 0.00 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 12 1 0.50 0.01 -0.15 -0.01 0.00 0.00 0.07 0.00 -0.02 13 1 0.00 0.00 0.43 0.00 0.00 0.05 0.00 0.00 0.00 14 6 0.04 0.00 -0.02 0.00 0.00 0.01 0.01 0.00 0.00 15 1 0.00 0.00 0.43 0.00 0.00 -0.05 0.00 0.00 0.00 16 1 -0.49 0.02 -0.15 -0.01 0.00 0.00 -0.07 0.00 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 391.58137 392.26203 699.44774 X 0.00163 1.00000 0.00000 Y 0.99999 -0.00163 -0.00316 Z 0.00316 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22119 0.22081 0.12383 Rotational constants (GHZ): 4.60885 4.60086 2.58024 1 imaginary frequencies ignored. Zero-point vibrational energy 355293.5 (Joules/Mol) 84.91718 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 244.78 527.93 649.88 730.55 979.29 (Kelvin) 1074.22 1117.68 1310.25 1313.64 1351.42 1420.66 1423.63 1509.03 1546.96 1608.12 1644.72 1665.87 1675.13 1688.18 1693.57 1785.08 1810.67 1831.09 1838.68 1843.30 1852.96 1871.20 1903.39 1927.95 1954.51 2570.03 3821.35 3837.41 3849.48 3867.88 3942.18 3943.69 3944.56 3945.81 3964.13 3983.00 Zero-point correction= 0.135324 (Hartree/Particle) Thermal correction to Energy= 0.140414 Thermal correction to Enthalpy= 0.141358 Thermal correction to Gibbs Free Energy= 0.106964 Sum of electronic and zero-point Energies= 0.133544 Sum of electronic and thermal Energies= 0.138633 Sum of electronic and thermal Enthalpies= 0.139577 Sum of electronic and thermal Free Energies= 0.105183 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.111 20.065 72.388 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.177 Vibrational 86.333 14.103 7.082 Vibration 1 0.625 1.879 2.434 Vibration 2 0.740 1.540 1.093 Vibration 3 0.810 1.357 0.791 Vibration 4 0.863 1.233 0.639 Q Log10(Q) Ln(Q) Total Bot 0.631267D-49 -49.199787 -113.286697 Total V=0 0.110883D+14 13.044867 30.036915 Vib (Bot) 0.184074D-61 -61.735008 -142.150109 Vib (Bot) 1 0.118448D+01 0.073528 0.169305 Vib (Bot) 2 0.497205D+00 -0.303464 -0.698753 Vib (Bot) 3 0.379135D+00 -0.421206 -0.969862 Vib (Bot) 4 0.321450D+00 -0.492887 -1.134915 Vib (V=0) 0.323330D+01 0.509646 1.173503 Vib (V=0) 1 0.178569D+01 0.251806 0.579804 Vib (V=0) 2 0.120513D+01 0.081035 0.186590 Vib (V=0) 3 0.112749D+01 0.052113 0.119994 Vib (V=0) 4 0.109442D+01 0.039182 0.090220 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117334D+06 5.069423 11.672778 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037758 0.000025015 0.000007976 2 1 0.000008976 0.000004304 0.000006971 3 1 0.000002412 -0.000003565 -0.000015736 4 6 -0.000037637 -0.000025091 0.000007987 5 1 0.000002361 0.000003564 -0.000015772 6 1 0.000008984 -0.000004289 0.000006900 7 6 0.000050420 -0.000060621 0.000013087 8 1 -0.000024763 0.000016991 -0.000001875 9 6 0.000050423 0.000060748 0.000013189 10 1 -0.000024803 -0.000017084 -0.000001903 11 6 0.000017390 -0.000095033 -0.000000524 12 1 0.000002386 0.000051296 -0.000024176 13 1 -0.000019042 -0.000004961 0.000014334 14 6 0.000017237 0.000095136 -0.000000564 15 1 -0.000019053 0.000004904 0.000014310 16 1 0.000002467 -0.000051313 -0.000024206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095136 RMS 0.000030949 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067641 RMS 0.000016162 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00009 0.00257 0.00759 0.01584 0.01699 Eigenvalues --- 0.02802 0.03003 0.03091 0.03261 0.03348 Eigenvalues --- 0.03451 0.03783 0.04395 0.06535 0.06653 Eigenvalues --- 0.07174 0.07498 0.07620 0.08535 0.09236 Eigenvalues --- 0.10095 0.10405 0.10470 0.14232 0.15534 Eigenvalues --- 0.16529 0.24311 0.24744 0.25319 0.25329 Eigenvalues --- 0.25404 0.25425 0.26118 0.27132 0.27487 Eigenvalues --- 0.27925 0.33252 0.34589 0.35932 0.37468 Eigenvalues --- 0.43486 0.71418 Eigenvalue 1 is -9.46D-05 should be greater than 0.000000 Eigenvector: D4 D5 D1 D6 D7 1 -0.24197 -0.23750 -0.23750 -0.23504 -0.23504 D2 D3 D8 D9 D14 1 -0.23303 -0.23057 -0.23057 -0.22811 0.16982 Angle between quadratic step and forces= 60.57 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011743 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 R2 2.09309 0.00002 0.00000 0.00008 0.00008 2.09317 R3 2.91161 -0.00005 0.00000 -0.00011 -0.00011 2.91150 R4 2.91024 -0.00003 0.00000 -0.00013 -0.00013 2.91011 R5 2.09309 0.00002 0.00000 0.00008 0.00008 2.09317 R6 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 R7 2.91024 -0.00003 0.00000 -0.00014 -0.00014 2.91010 R8 2.04905 0.00003 0.00000 0.00011 0.00011 2.04916 R9 2.52780 -0.00007 0.00000 -0.00009 -0.00009 2.52771 R10 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R11 2.04905 0.00003 0.00000 0.00012 0.00012 2.04916 R12 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R13 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R14 2.09926 0.00002 0.00000 0.00006 0.00006 2.09931 R15 2.09926 0.00002 0.00000 0.00006 0.00006 2.09932 R16 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 A1 1.84890 0.00000 0.00000 0.00000 0.00000 1.84890 A2 1.91369 -0.00001 0.00000 -0.00005 -0.00005 1.91363 A3 1.90171 0.00001 0.00000 0.00006 0.00006 1.90177 A4 1.89688 0.00000 0.00000 0.00001 0.00001 1.89689 A5 1.89400 0.00000 0.00000 0.00001 0.00001 1.89400 A6 2.00240 -0.00001 0.00000 -0.00002 -0.00002 2.00238 A7 1.89689 0.00000 0.00000 0.00001 0.00001 1.89690 A8 1.91369 -0.00001 0.00000 -0.00005 -0.00005 1.91363 A9 2.00239 -0.00001 0.00000 -0.00003 -0.00003 2.00236 A10 1.84890 0.00000 0.00000 0.00000 0.00000 1.84890 A11 1.89399 0.00000 0.00000 0.00000 0.00000 1.89400 A12 1.90171 0.00001 0.00000 0.00007 0.00007 1.90178 A13 2.15210 0.00000 0.00000 0.00004 0.00004 2.15214 A14 2.04006 0.00000 0.00000 0.00001 0.00001 2.04007 A15 2.09102 0.00000 0.00000 -0.00005 -0.00005 2.09097 A16 2.15210 0.00000 0.00000 0.00004 0.00004 2.15213 A17 2.09103 0.00000 0.00000 -0.00004 -0.00004 2.09099 A18 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 A19 1.95124 0.00001 0.00000 0.00004 0.00004 1.95128 A20 1.91286 -0.00001 0.00000 -0.00009 -0.00009 1.91277 A21 1.91130 0.00001 0.00000 0.00020 0.00020 1.91150 A22 1.93876 0.00000 0.00000 -0.00004 -0.00004 1.93872 A23 1.89650 -0.00001 0.00000 -0.00015 -0.00015 1.89635 A24 1.85024 0.00000 0.00000 0.00005 0.00005 1.85029 A25 1.95127 0.00001 0.00000 0.00007 0.00007 1.95134 A26 1.91129 0.00001 0.00000 0.00019 0.00019 1.91149 A27 1.91286 -0.00001 0.00000 -0.00009 -0.00009 1.91276 A28 1.89649 -0.00001 0.00000 -0.00016 -0.00016 1.89633 A29 1.93875 0.00000 0.00000 -0.00004 -0.00004 1.93871 A30 1.85024 0.00000 0.00000 0.00004 0.00004 1.85028 D1 2.01369 0.00000 0.00000 0.00011 0.00011 2.01380 D2 0.00013 0.00000 0.00000 0.00013 0.00013 0.00025 D3 -2.14615 0.00000 0.00000 0.00010 0.00010 -2.14605 D4 0.00013 0.00000 0.00000 0.00013 0.00013 0.00026 D5 -2.01343 0.00000 0.00000 0.00015 0.00015 -2.01328 D6 2.12348 0.00000 0.00000 0.00012 0.00012 2.12360 D7 -2.12322 0.00000 0.00000 0.00013 0.00013 -2.12309 D8 2.14640 0.00000 0.00000 0.00015 0.00015 2.14655 D9 0.00012 0.00000 0.00000 0.00012 0.00012 0.00025 D10 2.83888 0.00000 0.00000 -0.00009 -0.00009 2.83880 D11 0.73603 0.00000 0.00000 -0.00005 -0.00005 0.73598 D12 -1.28676 -0.00001 0.00000 -0.00016 -0.00016 -1.28693 D13 -1.43874 0.00000 0.00000 -0.00005 -0.00005 -1.43879 D14 2.74160 0.00001 0.00000 -0.00002 -0.00002 2.74157 D15 0.71880 0.00000 0.00000 -0.00013 -0.00013 0.71867 D16 0.68619 0.00001 0.00000 -0.00005 -0.00005 0.68614 D17 -1.41666 0.00001 0.00000 -0.00002 -0.00002 -1.41668 D18 2.84373 0.00000 0.00000 -0.00013 -0.00013 2.84360 D19 -0.68637 -0.00001 0.00000 -0.00013 -0.00013 -0.68650 D20 -2.84390 0.00000 0.00000 -0.00004 -0.00004 -2.84394 D21 1.41648 -0.00001 0.00000 -0.00016 -0.00016 1.41632 D22 1.43855 0.00000 0.00000 -0.00013 -0.00013 1.43842 D23 -0.71898 0.00000 0.00000 -0.00004 -0.00004 -0.71902 D24 -2.74178 -0.00001 0.00000 -0.00016 -0.00016 -2.74194 D25 -2.83906 0.00000 0.00000 -0.00009 -0.00009 -2.83916 D26 1.28659 0.00001 0.00000 -0.00001 -0.00001 1.28659 D27 -0.73621 0.00000 0.00000 -0.00012 -0.00012 -0.73634 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -3.13772 0.00001 0.00000 0.00030 0.00030 -3.13742 D30 3.13773 -0.00001 0.00000 -0.00028 -0.00028 3.13745 D31 0.00002 0.00000 0.00000 0.00002 0.00002 0.00003 D32 -2.41996 0.00000 0.00000 -0.00022 -0.00022 -2.42018 D33 -0.27711 0.00000 0.00000 -0.00033 -0.00033 -0.27744 D34 1.75176 -0.00001 0.00000 -0.00039 -0.00039 1.75137 D35 0.72524 0.00001 0.00000 0.00005 0.00005 0.72529 D36 2.86810 0.00000 0.00000 -0.00006 -0.00006 2.86803 D37 -1.38622 0.00000 0.00000 -0.00012 -0.00012 -1.38634 D38 -0.72521 -0.00001 0.00000 -0.00002 -0.00002 -0.72523 D39 1.38626 0.00000 0.00000 0.00016 0.00016 1.38641 D40 -2.86808 0.00000 0.00000 0.00009 0.00009 -2.86799 D41 2.42001 0.00000 0.00000 0.00026 0.00026 2.42028 D42 -1.75170 0.00001 0.00000 0.00044 0.00044 -1.75127 D43 0.27715 0.00000 0.00000 0.00037 0.00037 0.27752 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000432 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-4.840199D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1057 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5408 -DE/DX = -0.0001 ! ! R4 R(1,14) 1.54 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1076 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1057 -DE/DX = 0.0 ! ! R7 R(4,11) 1.54 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0843 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3377 -DE/DX = -0.0001 ! ! R10 R(7,11) 1.5003 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0843 -DE/DX = 0.0 ! ! R12 R(9,14) 1.5003 -DE/DX = 0.0 ! ! R13 R(11,12) 1.106 -DE/DX = 0.0001 ! ! R14 R(11,13) 1.1109 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1109 -DE/DX = 0.0 ! ! R16 R(14,16) 1.106 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 105.9342 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6461 -DE/DX = 0.0 ! ! A3 A(2,1,14) 108.9597 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6834 -DE/DX = 0.0 ! ! A5 A(3,1,14) 108.518 -DE/DX = 0.0 ! ! A6 A(4,1,14) 114.7292 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.6836 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6461 -DE/DX = 0.0 ! ! A9 A(1,4,11) 114.7286 -DE/DX = 0.0 ! ! A10 A(5,4,6) 105.9343 -DE/DX = 0.0 ! ! A11 A(5,4,11) 108.5179 -DE/DX = 0.0 ! ! A12 A(6,4,11) 108.9601 -DE/DX = 0.0 ! ! A13 A(8,7,9) 123.3061 -DE/DX = 0.0 ! ! A14 A(8,7,11) 116.8869 -DE/DX = 0.0 ! ! A15 A(9,7,11) 119.8067 -DE/DX = 0.0 ! ! A16 A(7,9,10) 123.306 -DE/DX = 0.0 ! ! A17 A(7,9,14) 119.807 -DE/DX = 0.0 ! ! A18 A(10,9,14) 116.8866 -DE/DX = 0.0 ! ! A19 A(4,11,7) 111.798 -DE/DX = 0.0 ! ! A20 A(4,11,12) 109.5989 -DE/DX = 0.0 ! ! A21 A(4,11,13) 109.5095 -DE/DX = 0.0 ! ! A22 A(7,11,12) 111.0827 -DE/DX = 0.0 ! ! A23 A(7,11,13) 108.6616 -DE/DX = 0.0 ! ! A24 A(12,11,13) 106.011 -DE/DX = 0.0 ! ! A25 A(1,14,9) 111.7996 -DE/DX = 0.0 ! ! A26 A(1,14,15) 109.5091 -DE/DX = 0.0 ! ! A27 A(1,14,16) 109.5986 -DE/DX = 0.0 ! ! A28 A(9,14,15) 108.661 -DE/DX = 0.0 ! ! A29 A(9,14,16) 111.0824 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.0108 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 115.376 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0073 -DE/DX = 0.0 ! ! D3 D(2,1,4,11) -122.9652 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0076 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -115.3612 -DE/DX = 0.0 ! ! D6 D(3,1,4,11) 121.6663 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) -121.6516 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) 122.9796 -DE/DX = 0.0 ! ! D9 D(14,1,4,11) 0.0071 -DE/DX = 0.0 ! ! D10 D(2,1,14,9) 162.6561 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) 42.1715 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) -73.7262 -DE/DX = 0.0 ! ! D13 D(3,1,14,9) -82.4336 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) 157.0819 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) 41.1842 -DE/DX = 0.0 ! ! D16 D(4,1,14,9) 39.3157 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) -81.1689 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) 162.9335 -DE/DX = 0.0 ! ! D19 D(1,4,11,7) -39.3261 -DE/DX = 0.0 ! ! D20 D(1,4,11,12) -162.9433 -DE/DX = 0.0 ! ! D21 D(1,4,11,13) 81.1585 -DE/DX = 0.0 ! ! D22 D(5,4,11,7) 82.4229 -DE/DX = 0.0 ! ! D23 D(5,4,11,12) -41.1943 -DE/DX = 0.0 ! ! D24 D(5,4,11,13) -157.0925 -DE/DX = 0.0 ! ! D25 D(6,4,11,7) -162.6664 -DE/DX = 0.0 ! ! D26 D(6,4,11,12) 73.7163 -DE/DX = 0.0 ! ! D27 D(6,4,11,13) -42.1818 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) 0.0001 -DE/DX = 0.0 ! ! D29 D(8,7,9,14) -179.7779 -DE/DX = 0.0 ! ! D30 D(11,7,9,10) 179.7789 -DE/DX = 0.0 ! ! D31 D(11,7,9,14) 0.0009 -DE/DX = 0.0 ! ! D32 D(8,7,11,4) -138.6537 -DE/DX = 0.0 ! ! D33 D(8,7,11,12) -15.8772 -DE/DX = 0.0 ! ! D34 D(8,7,11,13) 100.3682 -DE/DX = 0.0 ! ! D35 D(9,7,11,4) 41.5534 -DE/DX = 0.0 ! ! D36 D(9,7,11,12) 164.33 -DE/DX = 0.0 ! ! D37 D(9,7,11,13) -79.4246 -DE/DX = 0.0 ! ! D38 D(7,9,14,1) -41.5515 -DE/DX = 0.0 ! ! D39 D(7,9,14,15) 79.4267 -DE/DX = 0.0 ! ! D40 D(7,9,14,16) -164.3286 -DE/DX = 0.0 ! ! D41 D(10,9,14,1) 138.6565 -DE/DX = 0.0 ! ! D42 D(10,9,14,15) -100.3653 -DE/DX = 0.0 ! ! 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429,-0.00000690,-0.00005042,0.00006062,-0.00001309,0.00002476,-0.00001 699,0.00000188,-0.00005042,-0.00006075,-0.00001319,0.00002480,0.000017 08,0.00000190,-0.00001739,0.00009503,0.00000052,-0.00000239,-0.0000513 0,0.00002418,0.00001904,0.00000496,-0.00001433,-0.00001724,-0.00009514 ,0.00000056,0.00001905,-0.00000490,-0.00001431,-0.00000247,0.00005131, 0.00002421|||@ THOSE WHO ASPIRE NOT TO GUESS AND DIVINE, BUT TO DISCOVER AND KNOW, WHO PROPOSE NOT TO DEVISE MIMIC AND FABULOUS WORLDS OF THEIR OWN, BUT TO EXAMINE AND DISSECT THE NATURE OF THIS VERY WORLD ITSELF, MUST GO TO THE FACTS THEMSELVES FOR EVERYTHING. -- FRANCIS BACON, 1620 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 14:22:43 2017.