Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7644. 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 16-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex1\PRODUCT.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 -2.0743 0.57276 0. C -0.65583 0.58597 -0.25243 C 0.01839 1.78051 0. C -0.67926 2.98902 -0.0012 C -2.05107 3.00247 0.25078 C -2.77169 1.78073 -0.00068 H -2.62406 -0.37956 0.00045 H -0.49579 -0.05186 0.59165 H 0.48325 1.68469 0.95897 H -0.21758 3.62138 0.72809 H -2.21136 3.64117 1.09415 H -3.87129 1.78091 -0.00086 H -2.52322 3.45907 -0.59391 H -0.52944 3.43967 -0.96003 H 0.79714 1.86422 -0.729 H -0.18336 0.12853 -1.09648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4408 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,8) 1.07 estimate D2E/DX2 ! ! R6 R(2,16) 1.07 estimate D2E/DX2 ! ! R7 R(3,4) 1.3954 estimate D2E/DX2 ! ! R8 R(3,9) 1.07 estimate D2E/DX2 ! ! R9 R(3,15) 1.07 estimate D2E/DX2 ! ! R10 R(4,5) 1.3948 estimate D2E/DX2 ! ! R11 R(4,10) 1.07 estimate D2E/DX2 ! ! R12 R(4,14) 1.07 estimate D2E/DX2 ! ! R13 R(5,6) 1.4405 estimate D2E/DX2 ! ! R14 R(5,11) 1.07 estimate D2E/DX2 ! ! R15 R(5,13) 1.07 estimate D2E/DX2 ! ! R16 R(6,12) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,6) 118.9599 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.0143 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 116.8759 estimate D2E/DX2 ! ! A5 A(1,2,8) 90.2052 estimate D2E/DX2 ! ! A6 A(1,2,16) 124.6796 estimate D2E/DX2 ! ! A7 A(3,2,8) 107.1857 estimate D2E/DX2 ! ! A8 A(3,2,16) 107.1857 estimate D2E/DX2 ! ! A9 A(8,2,16) 107.5417 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A11 A(2,3,9) 107.1891 estimate D2E/DX2 ! ! A12 A(2,3,15) 107.1891 estimate D2E/DX2 ! ! A13 A(4,3,9) 107.1891 estimate D2E/DX2 ! ! A14 A(4,3,15) 107.1891 estimate D2E/DX2 ! ! A15 A(9,3,15) 107.544 estimate D2E/DX2 ! ! A16 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A17 A(3,4,10) 107.1891 estimate D2E/DX2 ! ! A18 A(3,4,14) 107.1891 estimate D2E/DX2 ! ! A19 A(5,4,10) 107.1891 estimate D2E/DX2 ! ! A20 A(5,4,14) 107.1891 estimate D2E/DX2 ! ! A21 A(10,4,14) 107.5441 estimate D2E/DX2 ! ! A22 A(4,5,6) 116.8891 estimate D2E/DX2 ! ! A23 A(4,5,11) 107.1866 estimate D2E/DX2 ! ! A24 A(4,5,13) 107.1866 estimate D2E/DX2 ! ! A25 A(6,5,11) 124.6731 estimate D2E/DX2 ! ! A26 A(6,5,13) 90.193 estimate D2E/DX2 ! ! A27 A(11,5,13) 107.5423 estimate D2E/DX2 ! ! A28 A(1,6,5) 118.9669 estimate D2E/DX2 ! ! A29 A(1,6,12) 120.008 estimate D2E/DX2 ! ! A30 A(5,6,12) 120.0083 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 22.9181 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 132.3731 estimate D2E/DX2 ! ! D3 D(6,1,2,16) -115.9735 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -168.6386 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -59.1836 estimate D2E/DX2 ! ! D6 D(7,1,2,16) 52.4698 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -23.0912 estimate D2E/DX2 ! ! D8 D(2,1,6,12) 168.4389 estimate D2E/DX2 ! ! D9 D(7,1,6,5) 168.4644 estimate D2E/DX2 ! ! D10 D(7,1,6,12) -0.0056 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -23.1919 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 99.2018 estimate D2E/DX2 ! ! D13 D(1,2,3,15) -145.5856 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -122.4536 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -0.0599 estimate D2E/DX2 ! ! D16 D(8,2,3,15) 115.1527 estimate D2E/DX2 ! ! D17 D(16,2,3,4) 122.3399 estimate D2E/DX2 ! ! D18 D(16,2,3,9) -115.2664 estimate D2E/DX2 ! ! D19 D(16,2,3,15) -0.0538 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 24.16 estimate D2E/DX2 ! ! D21 D(2,3,4,10) 146.5537 estimate D2E/DX2 ! ! D22 D(2,3,4,14) -98.2337 estimate D2E/DX2 ! ! D23 D(9,3,4,5) -98.2337 estimate D2E/DX2 ! ! D24 D(9,3,4,10) 24.16 estimate D2E/DX2 ! ! D25 D(9,3,4,14) 139.3726 estimate D2E/DX2 ! ! D26 D(15,3,4,5) 146.5537 estimate D2E/DX2 ! ! D27 D(15,3,4,10) -91.0526 estimate D2E/DX2 ! ! D28 D(15,3,4,14) 24.16 estimate D2E/DX2 ! ! D29 D(3,4,5,6) -23.1298 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 122.409 estimate D2E/DX2 ! ! D31 D(3,4,5,13) -122.3828 estimate D2E/DX2 ! ! D32 D(10,4,5,6) -145.5235 estimate D2E/DX2 ! ! D33 D(10,4,5,11) 0.0153 estimate D2E/DX2 ! ! D34 D(10,4,5,13) 115.2235 estimate D2E/DX2 ! ! D35 D(14,4,5,6) 99.2639 estimate D2E/DX2 ! ! D36 D(14,4,5,11) -115.1973 estimate D2E/DX2 ! ! D37 D(14,4,5,13) 0.0109 estimate D2E/DX2 ! ! D38 D(4,5,6,1) 22.8585 estimate D2E/DX2 ! ! D39 D(4,5,6,12) -168.6716 estimate D2E/DX2 ! ! D40 D(11,5,6,1) -116.0463 estimate D2E/DX2 ! ! D41 D(11,5,6,12) 52.4236 estimate D2E/DX2 ! ! D42 D(13,5,6,1) 132.3103 estimate D2E/DX2 ! ! D43 D(13,5,6,12) -59.2198 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 -2.074303 0.572755 0.000000 2 6 0 -0.655827 0.585965 -0.252427 3 6 0 0.018395 1.780506 0.000000 4 6 0 -0.679259 2.989015 -0.001199 5 6 0 -2.051069 3.002474 0.250780 6 6 0 -2.771685 1.780731 -0.000682 7 1 0 -2.624062 -0.379562 0.000450 8 1 0 -0.495786 -0.051862 0.591649 9 1 0 0.483246 1.684689 0.958974 10 1 0 -0.217578 3.621382 0.728090 11 1 0 -2.211362 3.641166 1.094154 12 1 0 -3.871289 1.780914 -0.000862 13 1 0 -2.523219 3.459066 -0.593908 14 1 0 -0.529442 3.439673 -0.960033 15 1 0 0.797140 1.864220 -0.729005 16 1 0 -0.183365 0.128532 -1.096485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440823 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.442737 2.835390 2.416356 1.394825 0.000000 6 C 1.394829 2.442888 2.790080 2.416236 1.440547 7 H 1.099610 2.206840 3.412986 3.889675 3.439353 8 H 1.797752 1.070000 1.992989 3.103557 3.444425 9 H 2.949083 1.993031 1.070000 1.993645 2.942933 10 H 3.643030 3.219818 1.993645 1.070000 1.993129 11 H 3.260537 3.683371 3.103392 1.993097 1.070000 12 H 2.165365 3.439533 3.889684 3.412999 2.206521 13 H 2.980779 3.443613 3.103238 1.993097 1.070000 14 H 3.395214 2.942844 1.993645 1.070000 1.993129 15 H 3.231797 1.993031 1.070000 1.993645 3.219922 16 H 2.230530 1.070000 1.992989 3.102890 3.682796 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 2.981438 2.233039 0.000000 9 H 3.394812 3.851658 2.027078 0.000000 10 H 3.231496 4.725270 3.686291 2.072497 0.000000 11 H 2.230211 4.187214 4.102946 3.332715 2.027207 12 H 1.099604 2.494641 3.886407 4.460104 4.155514 13 H 1.797348 3.885678 4.224055 3.820823 2.662706 14 H 2.949593 4.460551 3.820951 2.790716 1.726278 15 H 3.643341 4.155873 2.662171 1.726278 2.498079 16 H 3.260361 2.723680 1.726252 2.662876 3.940843 11 12 13 14 15 11 H 0.000000 12 H 2.723041 0.000000 13 H 1.726259 2.232754 0.000000 14 H 2.662544 3.852199 2.027207 0.000000 15 H 3.941133 4.725607 3.685996 2.072497 0.000000 16 H 4.609801 4.187069 4.101214 3.331973 2.027077 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 0.691679 1.275967 -0.076646 2 6 0 1.414277 0.041730 0.097940 3 6 0 0.694832 -1.140236 -0.076927 4 6 0 -0.692115 -1.141898 0.076666 5 6 0 -1.414367 0.038591 -0.097507 6 6 0 -0.694731 1.274337 0.076368 7 1 0 1.237108 2.228858 -0.137052 8 1 0 1.950498 0.222744 -0.810136 9 1 0 0.904021 -1.494566 -1.064647 10 1 0 -1.085859 -1.858290 -0.613731 11 1 0 -2.135751 -0.142683 -0.866691 12 1 0 -1.242465 2.225902 0.136703 13 1 0 -1.950037 0.218490 0.811115 14 1 0 -0.900478 -1.497307 1.064172 15 1 0 1.090244 -1.856124 0.613040 16 1 0 2.135263 -0.137973 0.867866 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1416872 4.9792159 2.7036001 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 150.5888452162 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) = 0.120084806353 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 1.0056 ********************************************************************** 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 -- -1.17183 -1.02761 -0.97489 -0.80863 -0.78646 Alpha occ. eigenvalues -- -0.65335 -0.63409 -0.57609 -0.56141 -0.52583 Alpha occ. eigenvalues -- -0.49117 -0.48806 -0.46888 -0.41672 -0.40948 Alpha occ. eigenvalues -- -0.38495 -0.32072 Alpha virt. eigenvalues -- 0.04622 0.16067 0.16073 0.17924 0.18430 Alpha virt. eigenvalues -- 0.19774 0.20369 0.21396 0.22036 0.22335 Alpha virt. eigenvalues -- 0.23071 0.23957 0.24225 0.24312 0.25606 Alpha virt. eigenvalues -- 0.26088 0.26513 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.146335 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.294458 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.256071 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256013 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.294516 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.146280 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.869287 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849278 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.868232 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.869658 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.846718 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869285 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.849228 0.000000 0.000000 0.000000 14 H 0.000000 0.868252 0.000000 0.000000 15 H 0.000000 0.000000 0.869658 0.000000 16 H 0.000000 0.000000 0.000000 0.846730 Mulliken charges: 1 1 C -0.146335 2 C -0.294458 3 C -0.256071 4 C -0.256013 5 C -0.294516 6 C -0.146280 7 H 0.130713 8 H 0.150722 9 H 0.131768 10 H 0.130342 11 H 0.153282 12 H 0.130715 13 H 0.150772 14 H 0.131748 15 H 0.130342 16 H 0.153270 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015622 2 C 0.009533 3 C 0.006039 4 C 0.006077 5 C 0.009538 6 C -0.015565 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4762 Z= 0.0009 Tot= 0.4762 N-N= 1.505888452162D+02 E-N=-2.579988560187D+02 KE=-2.153833183253D+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 -0.098688153 0.049217567 -0.041993801 2 6 -0.030742146 -0.097894280 0.002457938 3 6 0.102517103 -0.000462461 0.016968234 4 6 0.050753730 0.089027247 -0.016903413 5 6 -0.099922285 0.022491222 -0.002469903 6 6 -0.006801881 -0.110257054 0.041996053 7 1 0.004869737 0.005627152 -0.002046321 8 1 0.033071641 -0.039043679 0.028392119 9 1 0.024369533 -0.002884880 0.029689605 10 1 0.019555324 0.028097062 0.017636588 11 1 -0.022059705 0.000347617 0.024530411 12 1 0.007289253 0.001381984 0.002056836 13 1 -0.017257426 0.048173361 -0.028473726 14 1 0.009689442 0.022553207 -0.029673315 15 1 0.034125861 0.002892871 -0.017624708 16 1 -0.010770030 -0.019266937 -0.024542595 ------------------------------------------------------------------- Cartesian Forces: Max 0.110257054 RMS 0.042227448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.157286316 RMS 0.034676450 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01723 0.01863 0.01914 0.02061 0.02187 Eigenvalues --- 0.03604 0.03889 0.04311 0.04522 0.06083 Eigenvalues --- 0.06284 0.06636 0.06978 0.09131 0.09750 Eigenvalues --- 0.10236 0.10236 0.10617 0.12113 0.13429 Eigenvalues --- 0.13558 0.15569 0.15755 0.20214 0.20320 Eigenvalues --- 0.22030 0.33725 0.33726 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37500 0.38446 0.43184 0.44875 Eigenvalues --- 0.46184 0.46440 RFO step: Lambda=-1.83635799D-01 EMin= 1.72329447D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.548 Iteration 1 RMS(Cart)= 0.05607907 RMS(Int)= 0.00080899 Iteration 2 RMS(Cart)= 0.00077494 RMS(Int)= 0.00026305 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00026305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72276 0.07036 0.00000 0.06332 0.06310 2.78586 R2 2.63584 -0.03685 0.00000 -0.03662 -0.03711 2.59873 R3 2.07796 -0.00731 0.00000 -0.00769 -0.00769 2.07027 R4 2.63562 0.15729 0.00000 0.13597 0.13617 2.77180 R5 2.02201 0.05062 0.00000 0.04990 0.04990 2.07191 R6 2.02201 0.02284 0.00000 0.02252 0.02252 2.04453 R7 2.63697 0.15440 0.00000 0.13618 0.13667 2.77365 R8 2.02201 0.03745 0.00000 0.03692 0.03692 2.05893 R9 2.02201 0.03707 0.00000 0.03655 0.03655 2.05855 R10 2.63584 0.15713 0.00000 0.13588 0.13608 2.77192 R11 2.02201 0.03706 0.00000 0.03654 0.03654 2.05855 R12 2.02201 0.03745 0.00000 0.03692 0.03692 2.05892 R13 2.72224 0.07062 0.00000 0.06353 0.06331 2.78555 R14 2.02201 0.02285 0.00000 0.02252 0.02252 2.04453 R15 2.02201 0.05065 0.00000 0.04993 0.04993 2.07194 R16 2.07795 -0.00729 0.00000 -0.00767 -0.00767 2.07028 A1 2.07624 0.03491 0.00000 0.03425 0.03347 2.10971 A2 2.09464 -0.01838 0.00000 -0.01774 -0.01742 2.07723 A3 2.09447 -0.01523 0.00000 -0.01351 -0.01318 2.08129 A4 2.03987 -0.00407 0.00000 -0.00438 -0.00472 2.03515 A5 1.57438 0.01919 0.00000 0.03801 0.03806 1.61244 A6 2.17607 -0.02104 0.00000 -0.03925 -0.03894 2.13713 A7 1.87074 -0.00187 0.00000 0.00005 -0.00001 1.87073 A8 1.87074 0.01764 0.00000 0.02632 0.02607 1.89682 A9 1.87696 -0.00908 0.00000 -0.01664 -0.01637 1.86058 A10 2.09429 -0.02770 0.00000 -0.02205 -0.02124 2.07305 A11 1.87080 0.00517 0.00000 0.00236 0.00204 1.87284 A12 1.87080 0.01383 0.00000 0.01580 0.01574 1.88654 A13 1.87080 0.01252 0.00000 0.01358 0.01349 1.88429 A14 1.87080 0.00555 0.00000 0.00282 0.00253 1.87334 A15 1.87700 -0.00876 0.00000 -0.01294 -0.01287 1.86413 A16 2.09429 -0.02772 0.00000 -0.02207 -0.02126 2.07303 A17 1.87080 0.00555 0.00000 0.00282 0.00254 1.87334 A18 1.87080 0.01254 0.00000 0.01361 0.01351 1.88432 A19 1.87080 0.01383 0.00000 0.01579 0.01573 1.88653 A20 1.87080 0.00516 0.00000 0.00236 0.00203 1.87284 A21 1.87700 -0.00876 0.00000 -0.01294 -0.01287 1.86413 A22 2.04010 -0.00410 0.00000 -0.00443 -0.00476 2.03534 A23 1.87076 0.01763 0.00000 0.02630 0.02604 1.89680 A24 1.87076 -0.00188 0.00000 0.00001 -0.00005 1.87071 A25 2.17596 -0.02100 0.00000 -0.03919 -0.03888 2.13707 A26 1.57416 0.01922 0.00000 0.03806 0.03811 1.61228 A27 1.87697 -0.00909 0.00000 -0.01665 -0.01638 1.86059 A28 2.07636 0.03491 0.00000 0.03424 0.03346 2.10982 A29 2.09453 -0.01525 0.00000 -0.01354 -0.01321 2.08133 A30 2.09454 -0.01836 0.00000 -0.01771 -0.01739 2.07715 D1 0.40000 -0.00937 0.00000 -0.02537 -0.02528 0.37472 D2 2.31035 -0.00190 0.00000 -0.00564 -0.00555 2.30479 D3 -2.02412 -0.00478 0.00000 -0.00898 -0.00941 -2.03353 D4 -2.94330 -0.00381 0.00000 -0.01009 -0.00995 -2.95325 D5 -1.03295 0.00366 0.00000 0.00964 0.00978 -1.02317 D6 0.91577 0.00079 0.00000 0.00629 0.00592 0.92169 D7 -0.40302 0.00833 0.00000 0.02724 0.02739 -0.37563 D8 2.93981 0.00313 0.00000 0.01247 0.01251 2.95232 D9 2.94026 0.00314 0.00000 0.01247 0.01250 2.95276 D10 -0.00010 -0.00206 0.00000 -0.00230 -0.00238 -0.00247 D11 -0.40477 0.00896 0.00000 0.01872 0.01856 -0.38621 D12 1.73140 0.01034 0.00000 0.02321 0.02321 1.75460 D13 -2.54095 0.00949 0.00000 0.01712 0.01704 -2.52391 D14 -2.13722 -0.01119 0.00000 -0.02476 -0.02486 -2.16208 D15 -0.00104 -0.00981 0.00000 -0.02027 -0.02022 -0.02126 D16 2.00979 -0.01066 0.00000 -0.02636 -0.02639 1.98341 D17 2.13523 -0.00839 0.00000 -0.01840 -0.01869 2.11654 D18 -2.01178 -0.00701 0.00000 -0.01390 -0.01405 -2.02582 D19 -0.00094 -0.00786 0.00000 -0.01999 -0.02022 -0.02116 D20 0.42167 -0.00696 0.00000 -0.01308 -0.01339 0.40829 D21 2.55784 -0.00346 0.00000 -0.00517 -0.00530 2.55255 D22 -1.71450 -0.00475 0.00000 -0.01210 -0.01232 -1.72682 D23 -1.71450 -0.00475 0.00000 -0.01210 -0.01231 -1.72682 D24 0.42167 -0.00125 0.00000 -0.00419 -0.00423 0.41744 D25 2.43251 -0.00254 0.00000 -0.01113 -0.01124 2.42127 D26 2.55785 -0.00345 0.00000 -0.00515 -0.00528 2.55256 D27 -1.58917 0.00004 0.00000 0.00275 0.00280 -1.58636 D28 0.42167 -0.00125 0.00000 -0.00418 -0.00421 0.41746 D29 -0.40369 0.00895 0.00000 0.01872 0.01856 -0.38513 D30 2.13644 -0.00840 0.00000 -0.01840 -0.01869 2.11775 D31 -2.13598 -0.01121 0.00000 -0.02480 -0.02490 -2.16089 D32 -2.53986 0.00949 0.00000 0.01713 0.01704 -2.52282 D33 0.00027 -0.00786 0.00000 -0.01998 -0.02021 -0.01994 D34 2.01103 -0.01067 0.00000 -0.02638 -0.02642 1.98461 D35 1.73248 0.01034 0.00000 0.02323 0.02322 1.75570 D36 -2.01057 -0.00701 0.00000 -0.01389 -0.01403 -2.02460 D37 0.00019 -0.00982 0.00000 -0.02029 -0.02024 -0.02005 D38 0.39896 -0.00940 0.00000 -0.02540 -0.02531 0.37365 D39 -2.94388 -0.00383 0.00000 -0.01013 -0.00999 -2.95387 D40 -2.02539 -0.00477 0.00000 -0.00896 -0.00939 -2.03478 D41 0.91496 0.00079 0.00000 0.00630 0.00592 0.92089 D42 2.30925 -0.00193 0.00000 -0.00567 -0.00559 2.30366 D43 -1.03358 0.00364 0.00000 0.00959 0.00973 -1.02385 Item Value Threshold Converged? Maximum Force 0.157286 0.000450 NO RMS Force 0.034676 0.000300 NO Maximum Displacement 0.169809 0.001800 NO RMS Displacement 0.055939 0.001200 NO Predicted change in Energy=-8.233036D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.106556 0.565481 -0.007187 2 6 0 -0.653055 0.533786 -0.251407 3 6 0 0.083284 1.776250 0.004534 4 6 0 -0.650499 3.047372 -0.005714 5 6 0 -2.094827 3.031008 0.249751 6 6 0 -2.794096 1.756382 0.006495 7 1 0 -2.666733 -0.376005 -0.011187 8 1 0 -0.477457 -0.128954 0.604191 9 1 0 0.564054 1.673649 0.976866 10 1 0 -0.183651 3.697599 0.733143 11 1 0 -2.301221 3.650918 1.112109 12 1 0 -3.889540 1.742071 0.010783 13 1 0 -2.580723 3.513571 -0.606510 14 1 0 -0.498601 3.515223 -0.977892 15 1 0 0.880093 1.855500 -0.734029 16 1 0 -0.219938 0.045815 -1.114446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474216 0.000000 3 C 2.502299 1.466771 0.000000 4 C 2.877480 2.525567 1.467752 0.000000 5 C 2.478907 2.926770 2.525612 1.466838 0.000000 6 C 1.375189 2.478974 2.877450 2.502362 1.474049 7 H 1.095541 2.222684 3.492140 3.973002 3.464521 8 H 1.873496 1.096407 2.074565 3.238978 3.567474 9 H 3.054269 2.071062 1.089539 2.080317 3.072584 10 H 3.749109 3.346549 2.072126 1.089336 2.081011 11 H 3.287954 3.780494 3.229082 2.082950 1.081919 12 H 2.136286 3.464611 3.972976 3.492201 2.222489 13 H 3.045531 3.566668 3.238609 2.074623 1.096423 14 H 3.496966 3.072556 2.080331 1.089535 2.071113 15 H 3.333545 2.080961 1.089340 2.072128 3.346609 16 H 2.248423 1.081916 2.082898 3.228624 3.779897 6 7 8 9 10 6 C 0.000000 7 H 2.136261 0.000000 8 H 3.046072 2.287499 0.000000 9 H 3.496518 3.951622 2.114949 0.000000 10 H 3.333281 4.828455 3.839982 2.171368 0.000000 11 H 2.248237 4.196606 4.227473 3.483918 2.151720 12 H 1.095545 2.445811 3.936392 4.557686 4.252000 13 H 1.873237 3.935812 4.376929 3.972658 2.752179 14 H 3.054805 4.558176 3.972840 2.888202 1.749313 15 H 3.749382 4.252304 2.751696 1.749318 2.584081 16 H 3.287681 2.716969 1.746589 2.763706 4.092729 11 12 13 14 15 11 H 0.000000 12 H 2.716500 0.000000 13 H 1.746607 2.287414 0.000000 14 H 2.763323 3.952216 2.114984 0.000000 15 H 4.092983 4.828769 3.839623 2.171393 0.000000 16 H 4.720811 4.196356 4.225711 3.483259 2.151684 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 0.683647 1.306872 -0.066198 2 6 0 1.460162 0.064365 0.096630 3 6 0 0.729888 -1.194943 -0.082980 4 6 0 -0.728480 -1.195849 0.082721 5 6 0 -1.460249 0.062770 -0.096182 6 6 0 -0.685183 1.306082 0.065898 7 1 0 1.215793 2.263040 -0.118851 8 1 0 2.027432 0.244054 -0.824252 9 1 0 0.954453 -1.559792 -1.084755 10 1 0 -1.134196 -1.925428 -0.617108 11 1 0 -2.187999 -0.068775 -0.885881 12 1 0 -1.218479 2.261621 0.118437 13 1 0 -2.026763 0.241895 0.825295 14 1 0 -0.952640 -1.561531 1.084278 15 1 0 1.136460 -1.924461 0.616422 16 1 0 2.187234 -0.066407 0.887078 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8251123 4.7172067 2.5440516 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 147.8226620675 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex1\PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000800 0.000294 Ang= 0.10 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) = 0.478626713669E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 1.0022 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 -0.052586426 0.041316344 -0.039570308 2 6 -0.016504221 -0.040635099 0.024069709 3 6 0.038358291 0.000453693 0.005700103 4 6 0.019526441 0.032991940 -0.005672076 5 6 -0.043347909 0.006096477 -0.024068815 6 6 0.009449329 -0.066276203 0.039561612 7 1 0.005592360 0.002417228 -0.001953907 8 1 0.024927060 -0.021514097 0.012768265 9 1 0.011364764 -0.000734913 0.013550236 10 1 0.008516103 0.013547389 0.007744138 11 1 -0.013101038 -0.006223525 0.014578964 12 1 0.004882580 0.003621487 0.001964637 13 1 -0.006157823 0.032349370 -0.012811311 14 1 0.005048457 0.010212756 -0.013543614 15 1 0.015996015 0.000602687 -0.007736957 16 1 -0.011963983 -0.008225532 -0.014580674 ------------------------------------------------------------------- Cartesian Forces: Max 0.066276203 RMS 0.022717491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063966823 RMS 0.015638125 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.22D-02 DEPred=-8.23D-02 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 3.18D-01 DXNew= 5.0454D-01 9.5465D-01 Trust test= 8.77D-01 RLast= 3.18D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01716 0.01857 0.01897 0.02051 0.02186 Eigenvalues --- 0.03625 0.03931 0.04382 0.04589 0.06091 Eigenvalues --- 0.06303 0.06665 0.06940 0.09126 0.09829 Eigenvalues --- 0.10085 0.10086 0.10554 0.11977 0.13310 Eigenvalues --- 0.13473 0.15608 0.15805 0.20357 0.20473 Eigenvalues --- 0.22015 0.33707 0.33726 0.37094 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37467 0.37654 0.38545 0.43996 0.44879 Eigenvalues --- 0.46214 0.67513 RFO step: Lambda=-4.39572786D-02 EMin= 1.71637344D-02 Quartic linear search produced a step of 1.18329. Iteration 1 RMS(Cart)= 0.08501483 RMS(Int)= 0.00764955 Iteration 2 RMS(Cart)= 0.00581615 RMS(Int)= 0.00397554 Iteration 3 RMS(Cart)= 0.00004415 RMS(Int)= 0.00397534 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00397534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78586 0.02659 0.07467 -0.02497 0.04888 2.83475 R2 2.59873 -0.03287 -0.04392 -0.06489 -0.11074 2.48799 R3 2.07027 -0.00493 -0.00910 -0.00947 -0.01857 2.05170 R4 2.77180 0.06397 0.16113 -0.03432 0.12722 2.89902 R5 2.07191 0.02696 0.05905 0.02200 0.08105 2.15296 R6 2.04453 0.01055 0.02665 0.00168 0.02833 2.07285 R7 2.77365 0.06352 0.16172 -0.03265 0.13151 2.90516 R8 2.05893 0.01718 0.04369 0.00212 0.04582 2.10475 R9 2.05855 0.01699 0.04324 0.00205 0.04529 2.10384 R10 2.77192 0.06391 0.16103 -0.03428 0.12716 2.89908 R11 2.05855 0.01699 0.04324 0.00206 0.04529 2.10384 R12 2.05892 0.01717 0.04368 0.00213 0.04581 2.10473 R13 2.78555 0.02672 0.07491 -0.02492 0.04918 2.83472 R14 2.04453 0.01055 0.02665 0.00168 0.02834 2.07287 R15 2.07194 0.02697 0.05908 0.02198 0.08107 2.15301 R16 2.07028 -0.00492 -0.00908 -0.00948 -0.01855 2.05173 A1 2.10971 0.01709 0.03960 0.03078 0.06408 2.17378 A2 2.07723 -0.01177 -0.02061 -0.03823 -0.05936 2.01787 A3 2.08129 -0.00440 -0.01559 0.02414 0.00847 2.08976 A4 2.03515 -0.00342 -0.00559 -0.00312 -0.01799 2.01716 A5 1.61244 0.01628 0.04503 0.15969 0.20587 1.81831 A6 2.13713 -0.01494 -0.04608 -0.11726 -0.15962 1.97751 A7 1.87073 -0.00305 -0.00002 0.00084 -0.00237 1.86836 A8 1.89682 0.01166 0.03085 0.01893 0.03913 1.93595 A9 1.86058 -0.00548 -0.01937 -0.02100 -0.03199 1.82860 A10 2.07305 -0.01131 -0.02514 0.01152 -0.01123 2.06182 A11 1.87284 0.00119 0.00241 -0.00453 -0.00509 1.86775 A12 1.88654 0.00693 0.01862 0.00556 0.02590 1.91244 A13 1.88429 0.00634 0.01596 0.00784 0.02519 1.90948 A14 1.87334 0.00120 0.00300 -0.01046 -0.01003 1.86330 A15 1.86413 -0.00404 -0.01523 -0.01252 -0.02731 1.83682 A16 2.07303 -0.01131 -0.02515 0.01155 -0.01121 2.06182 A17 1.87334 0.00120 0.00300 -0.01049 -0.01006 1.86328 A18 1.88432 0.00635 0.01599 0.00784 0.02521 1.90953 A19 1.88653 0.00693 0.01861 0.00554 0.02588 1.91242 A20 1.87284 0.00119 0.00240 -0.00453 -0.00509 1.86774 A21 1.86413 -0.00404 -0.01523 -0.01251 -0.02730 1.83683 A22 2.03534 -0.00344 -0.00564 -0.00319 -0.01810 2.01724 A23 1.89680 0.01166 0.03082 0.01890 0.03906 1.93586 A24 1.87071 -0.00305 -0.00005 0.00085 -0.00239 1.86833 A25 2.13707 -0.01491 -0.04601 -0.11719 -0.15950 1.97757 A26 1.61228 0.01629 0.04510 0.15976 0.20602 1.81830 A27 1.86059 -0.00548 -0.01938 -0.02102 -0.03201 1.82858 A28 2.10982 0.01709 0.03959 0.03071 0.06400 2.17382 A29 2.08133 -0.00441 -0.01563 0.02410 0.00840 2.08973 A30 2.07715 -0.01176 -0.02058 -0.03820 -0.05928 2.01787 D1 0.37472 -0.00799 -0.02991 -0.16075 -0.18841 0.18631 D2 2.30479 -0.00330 -0.00657 -0.07258 -0.07398 2.23082 D3 -2.03353 -0.00300 -0.01114 -0.02105 -0.04179 -2.07532 D4 -2.95325 -0.00282 -0.01177 -0.05543 -0.06636 -3.01961 D5 -1.02317 0.00188 0.01157 0.03274 0.04807 -0.97510 D6 0.92169 0.00217 0.00700 0.08427 0.08026 1.00195 D7 -0.37563 0.00805 0.03240 0.20394 0.23833 -0.13730 D8 2.95232 0.00363 0.01480 0.10510 0.11851 3.07083 D9 2.95276 0.00363 0.01480 0.10494 0.11833 3.07109 D10 -0.00247 -0.00079 -0.00281 0.00610 -0.00149 -0.00396 D11 -0.38621 0.00670 0.02196 0.07363 0.09363 -0.29258 D12 1.75460 0.00811 0.02746 0.08867 0.11513 1.86974 D13 -2.52391 0.00745 0.02016 0.07458 0.09344 -2.43047 D14 -2.16208 -0.00956 -0.02942 -0.11632 -0.14674 -2.30882 D15 -0.02126 -0.00815 -0.02392 -0.10128 -0.12524 -0.14650 D16 1.98341 -0.00881 -0.03122 -0.11537 -0.14693 1.83648 D17 2.11654 -0.00739 -0.02212 -0.10166 -0.12748 1.98906 D18 -2.02582 -0.00599 -0.01662 -0.08662 -0.10598 -2.13180 D19 -0.02116 -0.00665 -0.02392 -0.10071 -0.12767 -0.14882 D20 0.40829 -0.00487 -0.01584 -0.03006 -0.04998 0.35831 D21 2.55255 -0.00268 -0.00627 -0.02314 -0.03176 2.52079 D22 -1.72682 -0.00364 -0.01457 -0.03907 -0.05632 -1.78314 D23 -1.72682 -0.00363 -0.01457 -0.03904 -0.05629 -1.78311 D24 0.41744 -0.00145 -0.00500 -0.03213 -0.03807 0.37937 D25 2.42127 -0.00240 -0.01330 -0.04805 -0.06263 2.35863 D26 2.55256 -0.00268 -0.00625 -0.02313 -0.03172 2.52084 D27 -1.58636 -0.00049 0.00332 -0.01621 -0.01350 -1.59986 D28 0.41746 -0.00145 -0.00498 -0.03213 -0.03806 0.37940 D29 -0.38513 0.00669 0.02196 0.07364 0.09363 -0.29150 D30 2.11775 -0.00740 -0.02212 -0.10170 -0.12752 1.99023 D31 -2.16089 -0.00957 -0.02947 -0.11639 -0.14686 -2.30775 D32 -2.52282 0.00745 0.02017 0.07461 0.09348 -2.42934 D33 -0.01994 -0.00665 -0.02391 -0.10073 -0.12767 -0.14761 D34 1.98461 -0.00882 -0.03126 -0.11542 -0.14701 1.83760 D35 1.75570 0.00811 0.02747 0.08870 0.11518 1.87088 D36 -2.02460 -0.00598 -0.01660 -0.08664 -0.10598 -2.13058 D37 -0.02005 -0.00816 -0.02395 -0.10133 -0.12532 -0.14537 D38 0.37365 -0.00800 -0.02995 -0.16079 -0.18848 0.18517 D39 -2.95387 -0.00283 -0.01182 -0.05567 -0.06664 -3.02050 D40 -2.03478 -0.00300 -0.01112 -0.02098 -0.04169 -2.07648 D41 0.92089 0.00217 0.00701 0.08415 0.08015 1.00104 D42 2.30366 -0.00331 -0.00661 -0.07255 -0.07400 2.22966 D43 -1.02385 0.00186 0.01151 0.03257 0.04785 -0.97600 Item Value Threshold Converged? Maximum Force 0.063967 0.000450 NO RMS Force 0.015638 0.000300 NO Maximum Displacement 0.330062 0.001800 NO RMS Displacement 0.084130 0.001200 NO Predicted change in Energy=-3.536721D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.142718 0.580223 -0.046350 2 6 0 -0.653922 0.466725 -0.190771 3 6 0 0.133358 1.765484 0.025698 4 6 0 -0.634787 3.096131 -0.026871 5 6 0 -2.153302 3.063821 0.189055 6 6 0 -2.799395 1.717644 0.045580 7 1 0 -2.690515 -0.356488 -0.081848 8 1 0 -0.347062 -0.252022 0.638225 9 1 0 0.648609 1.674236 1.008910 10 1 0 -0.165140 3.767878 0.726542 11 1 0 -2.427993 3.580374 1.116922 12 1 0 -3.884509 1.711551 0.081556 13 1 0 -2.622013 3.688232 -0.640691 14 1 0 -0.455794 3.588212 -1.009886 15 1 0 0.950251 1.836408 -0.727367 16 1 0 -0.344535 -0.028742 -1.119209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500084 0.000000 3 C 2.567208 1.534094 0.000000 4 C 2.933262 2.634579 1.537346 0.000000 5 C 2.494751 3.022799 2.634611 1.534130 0.000000 6 C 1.316587 2.494737 2.933210 2.567294 1.500071 7 H 1.085712 2.199377 3.533920 4.018659 3.472823 8 H 2.094196 1.139296 2.162481 3.425678 3.802509 9 H 3.178356 2.143339 1.113784 2.177552 3.233236 10 H 3.830055 3.460922 2.142397 1.113304 2.176552 11 H 3.230401 3.814735 3.323419 2.181362 1.096913 12 H 2.080889 3.472815 4.018617 3.534050 2.199379 13 H 3.200419 3.801831 3.425362 2.162504 1.139323 14 H 3.580797 3.233247 2.177584 1.113778 2.143357 15 H 3.407087 2.176542 1.113306 2.142415 3.460984 16 H 2.180672 1.096908 2.181386 3.322993 3.814071 6 7 8 9 10 6 C 0.000000 7 H 2.080893 0.000000 8 H 3.200742 2.453811 0.000000 9 H 3.580310 4.057505 2.199828 0.000000 10 H 3.406827 4.903204 4.024984 2.263902 0.000000 11 H 2.180706 4.123694 4.387105 3.620844 2.303922 12 H 1.085728 2.393555 4.083997 4.627152 4.298627 13 H 2.094195 4.083719 4.726165 4.180231 2.812809 14 H 3.178915 4.627731 4.180370 2.993084 1.769730 15 H 3.830325 4.298914 2.812366 1.769730 2.662428 16 H 3.230005 2.585954 1.771563 2.900924 4.225317 11 12 13 14 15 11 H 0.000000 12 H 2.585715 0.000000 13 H 1.771575 2.454141 0.000000 14 H 2.900507 4.058225 2.199730 0.000000 15 H 4.225559 4.903554 4.024654 2.263978 0.000000 16 H 4.729355 4.123333 4.385406 3.620316 2.304082 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 0.658404 1.325953 -0.007886 2 6 0 1.509905 0.093251 0.067247 3 6 0 0.763395 -1.237825 -0.088974 4 6 0 -0.763647 -1.237729 0.088714 5 6 0 -1.509923 0.093606 -0.066765 6 6 0 -0.658092 1.326111 0.007592 7 1 0 1.196949 2.268646 -0.016257 8 1 0 2.215613 0.186847 -0.822253 9 1 0 1.018692 -1.638384 -1.096392 10 1 0 -1.170953 -1.980225 -0.633952 11 1 0 -2.168337 0.073366 -0.943862 12 1 0 -1.196394 2.268964 0.015617 13 1 0 -2.214777 0.187345 0.823432 14 1 0 -1.019074 -1.638820 1.095881 15 1 0 1.170578 -1.980841 0.633231 16 1 0 2.167450 0.072900 0.944986 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6115327 4.4761517 2.4167874 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 145.4778444242 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex1\PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000003 0.005875 0.000342 Ang= 0.67 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) = 0.557108453864E-02 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 1.0003 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 0.016169010 -0.017620724 -0.015015682 2 6 -0.000798726 -0.006808031 0.023673484 3 6 0.002528100 0.001265301 -0.000562707 4 6 0.002340642 0.001553981 0.000568996 5 6 -0.006274436 0.002705717 -0.023682138 6 6 -0.007182385 0.022821036 0.015002584 7 1 0.001537030 -0.004997290 -0.001046113 8 1 0.000904331 0.004372984 -0.008775154 9 1 -0.001771112 0.002683724 -0.001606491 10 1 -0.002732232 0.000110979 -0.001582111 11 1 -0.001405742 -0.004000363 0.004726343 12 1 -0.003552703 0.003831421 0.001053954 13 1 0.004237241 -0.001406758 0.008784234 14 1 0.001439547 -0.002876978 0.001606399 15 1 -0.001272328 -0.002422262 0.001581435 16 1 -0.004166237 0.000787263 -0.004727034 ------------------------------------------------------------------- Cartesian Forces: Max 0.023682138 RMS 0.008169660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026525777 RMS 0.003746210 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.23D-02 DEPred=-3.54D-02 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 8.56D-01 DXNew= 8.4853D-01 2.5689D+00 Trust test= 1.20D+00 RLast= 8.56D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01696 0.01816 0.01864 0.02017 0.02174 Eigenvalues --- 0.03620 0.03905 0.04600 0.04802 0.06053 Eigenvalues --- 0.06262 0.06590 0.06736 0.09215 0.10046 Eigenvalues --- 0.10046 0.10197 0.10469 0.11276 0.12263 Eigenvalues --- 0.13283 0.15788 0.15979 0.21239 0.21277 Eigenvalues --- 0.21986 0.33726 0.33786 0.37058 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37275 Eigenvalues --- 0.37814 0.37847 0.38497 0.44882 0.45993 Eigenvalues --- 0.48629 0.55351 RFO step: Lambda=-6.94035474D-03 EMin= 1.69597890D-02 Quartic linear search produced a step of 0.06612. Iteration 1 RMS(Cart)= 0.02975110 RMS(Int)= 0.00110706 Iteration 2 RMS(Cart)= 0.00093232 RMS(Int)= 0.00074359 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00074359 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83475 -0.00540 0.00323 -0.01372 -0.01075 2.82400 R2 2.48799 0.02653 -0.00732 0.06453 0.05674 2.54472 R3 2.05170 0.00357 -0.00123 0.01144 0.01022 2.06191 R4 2.89902 0.00076 0.00841 -0.00129 0.00732 2.90634 R5 2.15296 -0.00890 0.00536 -0.02671 -0.02135 2.13161 R6 2.07285 0.00247 0.00187 0.00625 0.00812 2.08098 R7 2.90516 0.00035 0.00870 -0.00385 0.00538 2.91054 R8 2.10475 -0.00246 0.00303 -0.00773 -0.00470 2.10005 R9 2.10384 -0.00216 0.00299 -0.00689 -0.00389 2.09995 R10 2.89908 0.00075 0.00841 -0.00132 0.00729 2.90638 R11 2.10384 -0.00216 0.00299 -0.00688 -0.00389 2.09995 R12 2.10473 -0.00246 0.00303 -0.00773 -0.00470 2.10003 R13 2.83472 -0.00540 0.00325 -0.01372 -0.01074 2.82398 R14 2.07287 0.00247 0.00187 0.00624 0.00811 2.08098 R15 2.15301 -0.00891 0.00536 -0.02674 -0.02138 2.13163 R16 2.05173 0.00356 -0.00123 0.01143 0.01020 2.06193 A1 2.17378 -0.00216 0.00424 -0.00362 -0.00148 2.17231 A2 2.01787 -0.00284 -0.00392 -0.02002 -0.02411 1.99376 A3 2.08976 0.00509 0.00056 0.02697 0.02735 2.11711 A4 2.01716 0.00070 -0.00119 0.00616 0.00293 2.02009 A5 1.81831 0.00199 0.01361 0.03459 0.04815 1.86646 A6 1.97751 -0.00329 -0.01055 -0.04443 -0.05510 1.92241 A7 1.86836 0.00026 -0.00016 0.02071 0.01989 1.88825 A8 1.93595 0.00049 0.00259 -0.01314 -0.01239 1.92356 A9 1.82860 0.00014 -0.00211 0.00460 0.00379 1.83239 A10 2.06182 0.00177 -0.00074 0.00284 0.00216 2.06398 A11 1.86775 0.00032 -0.00034 0.01595 0.01576 1.88351 A12 1.91244 -0.00128 0.00171 -0.01653 -0.01495 1.89749 A13 1.90948 -0.00131 0.00167 -0.01085 -0.00926 1.90022 A14 1.86330 0.00001 -0.00066 0.00716 0.00648 1.86979 A15 1.83682 0.00034 -0.00181 0.00089 -0.00083 1.83599 A16 2.06182 0.00178 -0.00074 0.00285 0.00217 2.06399 A17 1.86328 0.00001 -0.00066 0.00717 0.00649 1.86977 A18 1.90953 -0.00131 0.00167 -0.01087 -0.00928 1.90025 A19 1.91242 -0.00128 0.00171 -0.01653 -0.01495 1.89746 A20 1.86774 0.00032 -0.00034 0.01595 0.01576 1.88350 A21 1.83683 0.00034 -0.00180 0.00088 -0.00083 1.83600 A22 2.01724 0.00070 -0.00120 0.00615 0.00291 2.02015 A23 1.93586 0.00050 0.00258 -0.01311 -0.01237 1.92349 A24 1.86833 0.00027 -0.00016 0.02075 0.01993 1.88825 A25 1.97757 -0.00330 -0.01055 -0.04445 -0.05512 1.92245 A26 1.81830 0.00199 0.01362 0.03455 0.04812 1.86642 A27 1.82858 0.00014 -0.00212 0.00461 0.00380 1.83237 A28 2.17382 -0.00216 0.00423 -0.00364 -0.00149 2.17233 A29 2.08973 0.00510 0.00056 0.02699 0.02737 2.11710 A30 2.01787 -0.00284 -0.00392 -0.02004 -0.02412 1.99375 D1 0.18631 -0.00293 -0.01246 -0.08449 -0.09676 0.08955 D2 2.23082 -0.00091 -0.00489 -0.03270 -0.03630 2.19452 D3 -2.07532 -0.00110 -0.00276 -0.02774 -0.03136 -2.10668 D4 -3.01961 -0.00092 -0.00439 -0.02315 -0.02848 -3.04808 D5 -0.97510 0.00111 0.00318 0.02863 0.03198 -0.94311 D6 1.00195 0.00091 0.00531 0.03359 0.03693 1.03888 D7 -0.13730 0.00378 0.01576 0.12509 0.14116 0.00386 D8 3.07083 0.00198 0.00784 0.06323 0.07032 3.14115 D9 3.07109 0.00197 0.00782 0.06306 0.07013 3.14122 D10 -0.00396 0.00017 -0.00010 0.00120 -0.00071 -0.00467 D11 -0.29258 0.00086 0.00619 0.01221 0.01864 -0.27395 D12 1.86974 0.00066 0.00761 0.01322 0.02122 1.89095 D13 -2.43047 0.00060 0.00618 0.01448 0.02098 -2.40949 D14 -2.30882 -0.00220 -0.00970 -0.04839 -0.05827 -2.36710 D15 -0.14650 -0.00240 -0.00828 -0.04739 -0.05569 -0.20219 D16 1.83648 -0.00246 -0.00971 -0.04612 -0.05593 1.78055 D17 1.98906 -0.00276 -0.00843 -0.05867 -0.06737 1.92169 D18 -2.13180 -0.00296 -0.00701 -0.05766 -0.06479 -2.19659 D19 -0.14882 -0.00302 -0.00844 -0.05640 -0.06503 -0.21385 D20 0.35831 -0.00023 -0.00330 0.01620 0.01323 0.37153 D21 2.52079 -0.00066 -0.00210 0.00210 0.00017 2.52096 D22 -1.78314 -0.00089 -0.00372 0.00159 -0.00196 -1.78510 D23 -1.78311 -0.00089 -0.00372 0.00159 -0.00196 -1.78507 D24 0.37937 -0.00132 -0.00252 -0.01250 -0.01501 0.36436 D25 2.35863 -0.00155 -0.00414 -0.01301 -0.01714 2.34149 D26 2.52084 -0.00066 -0.00210 0.00209 0.00016 2.52101 D27 -1.59986 -0.00109 -0.00089 -0.01201 -0.01289 -1.61275 D28 0.37940 -0.00132 -0.00252 -0.01252 -0.01502 0.36438 D29 -0.29150 0.00086 0.00619 0.01222 0.01864 -0.27286 D30 1.99023 -0.00276 -0.00843 -0.05869 -0.06739 1.92283 D31 -2.30775 -0.00219 -0.00971 -0.04837 -0.05826 -2.36601 D32 -2.42934 0.00060 0.00618 0.01447 0.02097 -2.40837 D33 -0.14761 -0.00303 -0.00844 -0.05643 -0.06506 -0.21267 D34 1.83760 -0.00246 -0.00972 -0.04611 -0.05593 1.78168 D35 1.87088 0.00066 0.00761 0.01321 0.02121 1.89209 D36 -2.13058 -0.00296 -0.00701 -0.05770 -0.06482 -2.19541 D37 -0.14537 -0.00240 -0.00829 -0.04738 -0.05569 -0.20106 D38 0.18517 -0.00293 -0.01246 -0.08449 -0.09677 0.08840 D39 -3.02050 -0.00092 -0.00441 -0.02332 -0.02866 -3.04916 D40 -2.07648 -0.00111 -0.00276 -0.02773 -0.03135 -2.10782 D41 1.00104 0.00091 0.00530 0.03343 0.03676 1.03780 D42 2.22966 -0.00091 -0.00489 -0.03267 -0.03628 2.19339 D43 -0.97600 0.00110 0.00316 0.02849 0.03183 -0.94418 Item Value Threshold Converged? Maximum Force 0.026526 0.000450 NO RMS Force 0.003746 0.000300 NO Maximum Displacement 0.099349 0.001800 NO RMS Displacement 0.029741 0.001200 NO Predicted change in Energy=-3.841419D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.137603 0.568707 -0.074467 2 6 0 -0.650206 0.456612 -0.165569 3 6 0 0.132241 1.764113 0.043165 4 6 0 -0.636538 3.095846 -0.044331 5 6 0 -2.160190 3.072083 0.163821 6 6 0 -2.806793 1.727848 0.073634 7 1 0 -2.663160 -0.385622 -0.134336 8 1 0 -0.326769 -0.277683 0.627262 9 1 0 0.638661 1.705557 1.030632 10 1 0 -0.185298 3.783942 0.702511 11 1 0 -2.421307 3.555333 1.118255 12 1 0 -3.896018 1.749845 0.134130 13 1 0 -2.634114 3.718633 -0.629764 14 1 0 -0.433622 3.563935 -1.031592 15 1 0 0.954090 1.810940 -0.703320 16 1 0 -0.362841 -0.010420 -1.120535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494394 0.000000 3 C 2.568077 1.537970 0.000000 4 C 2.939479 2.642053 1.540192 0.000000 5 C 2.514792 3.037966 2.642079 1.537988 0.000000 6 C 1.346610 2.514782 2.939416 2.568140 1.494388 7 H 1.091118 2.182273 3.530882 4.029382 3.506793 8 H 2.118471 1.127999 2.172738 3.453649 3.846705 9 H 3.197079 2.156836 1.111297 2.171309 3.233005 10 H 3.840953 3.469990 2.148320 1.111246 2.167286 11 H 3.228468 3.793030 3.299226 2.179021 1.101207 12 H 2.128526 3.506788 4.029311 3.530974 2.182268 13 H 3.236806 3.846057 3.453361 2.172764 1.128011 14 H 3.576454 3.233011 2.171328 1.111290 2.156842 15 H 3.390746 2.167290 1.111246 2.148336 3.470036 16 H 2.139959 1.101207 2.179052 3.298790 3.792342 6 7 8 9 10 6 C 0.000000 7 H 2.128530 0.000000 8 H 3.237156 2.459757 0.000000 9 H 3.575961 4.078260 2.242321 0.000000 10 H 3.390464 4.921928 4.064785 2.259703 0.000000 11 H 2.139984 4.142295 4.395472 3.576696 2.285790 12 H 1.091125 2.480369 4.134439 4.622661 4.269666 13 H 2.118446 4.134151 4.782729 4.185744 2.788533 14 H 3.197606 4.623300 4.185838 2.975925 1.765555 15 H 3.841198 4.270026 2.788081 1.765556 2.677182 16 H 3.228083 2.530776 1.768481 2.928327 4.213336 11 12 13 14 15 11 H 0.000000 12 H 2.530428 0.000000 13 H 1.768480 2.460094 0.000000 14 H 2.927936 4.078972 2.242222 0.000000 15 H 4.213590 4.922255 4.064469 2.259756 0.000000 16 H 4.686582 4.141986 4.393788 3.576162 2.285985 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 0.673035 1.326248 0.022821 2 6 0 1.518174 0.094082 0.049656 3 6 0 0.763204 -1.237198 -0.102212 4 6 0 -0.763397 -1.237135 0.101944 5 6 0 -1.518184 0.094356 -0.049164 6 6 0 -0.672792 1.326358 -0.023089 7 1 0 1.239748 2.258498 0.039718 8 1 0 2.253232 0.181103 -0.801519 9 1 0 0.991125 -1.646453 -1.109954 10 1 0 -1.189474 -1.971878 -0.614631 11 1 0 -2.138228 0.078988 -0.959090 12 1 0 -1.239324 2.258717 -0.040494 13 1 0 -2.252423 0.181534 0.802717 14 1 0 -0.991417 -1.646950 1.109428 15 1 0 1.189181 -1.972444 0.613906 16 1 0 2.137337 0.078610 0.960181 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6156044 4.4231378 2.4030027 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 145.2553883070 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex1\PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000355 -0.000013 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) = 0.187638795668E-02 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 1.0001 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 -0.007469259 0.013669548 0.000123239 2 6 0.000084178 -0.000459658 0.010554758 3 6 0.000194603 0.000495751 0.000475368 4 6 0.000518215 -0.000080905 -0.000472131 5 6 -0.000346606 0.000298568 -0.010561868 6 6 0.008099503 -0.013303464 -0.000121526 7 1 -0.000181140 0.001386723 -0.000251691 8 1 -0.000547332 0.003945771 -0.005143675 9 1 -0.001874330 0.001004401 -0.000769768 10 1 -0.001277408 0.000226380 -0.001110010 11 1 -0.000312009 -0.000551310 0.003794524 12 1 0.001112617 -0.000849286 0.000252185 13 1 0.003142764 -0.002446932 0.005148170 14 1 -0.000066020 -0.002125301 0.000768304 15 1 -0.000444408 -0.001220678 0.001109653 16 1 -0.000633369 0.000010391 -0.003795531 ------------------------------------------------------------------- Cartesian Forces: Max 0.013669548 RMS 0.004193385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017858816 RMS 0.002375769 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.69D-03 DEPred=-3.84D-03 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 3.59D-01 DXNew= 1.4270D+00 1.0771D+00 Trust test= 9.62D-01 RLast= 3.59D-01 DXMaxT set to 1.08D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01697 0.01817 0.01871 0.01991 0.02013 Eigenvalues --- 0.03082 0.03898 0.04570 0.04874 0.06042 Eigenvalues --- 0.06246 0.06598 0.06671 0.09063 0.10068 Eigenvalues --- 0.10070 0.10355 0.10465 0.11100 0.12265 Eigenvalues --- 0.13276 0.16000 0.16092 0.21435 0.21451 Eigenvalues --- 0.21991 0.33726 0.33807 0.35610 0.37132 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37318 0.37806 0.38378 0.44894 0.45987 Eigenvalues --- 0.54185 0.70162 RFO step: Lambda=-1.75808159D-03 EMin= 1.69743074D-02 Quartic linear search produced a step of 0.06944. Iteration 1 RMS(Cart)= 0.01970065 RMS(Int)= 0.00032761 Iteration 2 RMS(Cart)= 0.00029687 RMS(Int)= 0.00012999 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00012999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82400 -0.00137 -0.00075 -0.00494 -0.00574 2.81826 R2 2.54472 -0.01786 0.00394 -0.03005 -0.02618 2.51854 R3 2.06191 -0.00111 0.00071 -0.00151 -0.00080 2.06112 R4 2.90634 -0.00279 0.00051 -0.00207 -0.00153 2.90481 R5 2.13161 -0.00634 -0.00148 -0.02151 -0.02300 2.10861 R6 2.08098 0.00312 0.00056 0.01058 0.01114 2.09212 R7 2.91054 -0.00379 0.00037 -0.00453 -0.00405 2.90649 R8 2.10005 -0.00159 -0.00033 -0.00484 -0.00517 2.09488 R9 2.09995 -0.00113 -0.00027 -0.00338 -0.00366 2.09630 R10 2.90638 -0.00279 0.00051 -0.00209 -0.00155 2.90482 R11 2.09995 -0.00112 -0.00027 -0.00338 -0.00365 2.09630 R12 2.10003 -0.00159 -0.00033 -0.00484 -0.00516 2.09487 R13 2.82398 -0.00137 -0.00075 -0.00494 -0.00573 2.81826 R14 2.08098 0.00312 0.00056 0.01057 0.01114 2.09212 R15 2.13163 -0.00634 -0.00148 -0.02153 -0.02302 2.10862 R16 2.06193 -0.00111 0.00071 -0.00152 -0.00081 2.06112 A1 2.17231 0.00071 -0.00010 -0.00046 -0.00093 2.17138 A2 1.99376 0.00046 -0.00167 0.00161 -0.00004 1.99372 A3 2.11711 -0.00117 0.00190 -0.00121 0.00071 2.11782 A4 2.02009 0.00115 0.00020 0.00581 0.00553 2.02562 A5 1.86646 0.00018 0.00334 0.01739 0.02059 1.88705 A6 1.92241 -0.00080 -0.00383 -0.02170 -0.02552 1.89689 A7 1.88825 -0.00049 0.00138 0.00563 0.00682 1.89508 A8 1.92356 -0.00052 -0.00086 -0.01024 -0.01134 1.91222 A9 1.83239 0.00046 0.00026 0.00480 0.00529 1.83768 A10 2.06398 -0.00194 0.00015 -0.00806 -0.00792 2.05606 A11 1.88351 0.00084 0.00109 0.01119 0.01225 1.89576 A12 1.89749 0.00011 -0.00104 -0.00923 -0.01021 1.88729 A13 1.90022 0.00023 -0.00064 -0.00439 -0.00498 1.89524 A14 1.86979 0.00100 0.00045 0.00847 0.00882 1.87861 A15 1.83599 -0.00008 -0.00006 0.00310 0.00308 1.83907 A16 2.06399 -0.00193 0.00015 -0.00805 -0.00791 2.05608 A17 1.86977 0.00099 0.00045 0.00848 0.00883 1.87860 A18 1.90025 0.00023 -0.00064 -0.00443 -0.00501 1.89524 A19 1.89746 0.00011 -0.00104 -0.00921 -0.01019 1.88727 A20 1.88350 0.00085 0.00109 0.01119 0.01225 1.89575 A21 1.83600 -0.00008 -0.00006 0.00309 0.00307 1.83907 A22 2.02015 0.00115 0.00020 0.00581 0.00553 2.02568 A23 1.92349 -0.00052 -0.00086 -0.01022 -0.01131 1.91218 A24 1.88825 -0.00049 0.00138 0.00564 0.00684 1.89510 A25 1.92245 -0.00080 -0.00383 -0.02173 -0.02555 1.89690 A26 1.86642 0.00018 0.00334 0.01738 0.02058 1.88700 A27 1.83237 0.00046 0.00026 0.00481 0.00530 1.83767 A28 2.17233 0.00071 -0.00010 -0.00046 -0.00093 2.17140 A29 2.11710 -0.00117 0.00190 -0.00120 0.00072 2.11782 A30 1.99375 0.00046 -0.00168 0.00160 -0.00005 1.99370 D1 0.08955 -0.00045 -0.00672 -0.02772 -0.03450 0.05504 D2 2.19452 -0.00022 -0.00252 -0.00392 -0.00628 2.18823 D3 -2.10668 0.00003 -0.00218 0.00030 -0.00205 -2.10872 D4 -3.04808 -0.00012 -0.00198 -0.01190 -0.01402 -3.06210 D5 -0.94311 0.00012 0.00222 0.01189 0.01420 -0.92891 D6 1.03888 0.00037 0.00256 0.01611 0.01844 1.05731 D7 0.00386 0.00105 0.00980 0.04836 0.05813 0.06199 D8 3.14115 0.00069 0.00488 0.03150 0.03628 -3.10575 D9 3.14122 0.00069 0.00487 0.03149 0.03626 -3.10570 D10 -0.00467 0.00034 -0.00005 0.01463 0.01441 0.00974 D11 -0.27395 -0.00028 0.00129 -0.00793 -0.00665 -0.28060 D12 1.89095 -0.00069 0.00147 -0.01029 -0.00884 1.88211 D13 -2.40949 -0.00029 0.00146 -0.00558 -0.00418 -2.41367 D14 -2.36710 -0.00090 -0.00405 -0.03837 -0.04245 -2.40954 D15 -0.20219 -0.00131 -0.00387 -0.04073 -0.04464 -0.24683 D16 1.78055 -0.00091 -0.00388 -0.03602 -0.03998 1.74057 D17 1.92169 -0.00091 -0.00468 -0.04179 -0.04648 1.87521 D18 -2.19659 -0.00131 -0.00450 -0.04416 -0.04867 -2.24526 D19 -0.21385 -0.00092 -0.00452 -0.03945 -0.04401 -0.25786 D20 0.37153 0.00001 0.00092 0.02157 0.02246 0.39400 D21 2.52096 -0.00039 0.00001 0.01054 0.01052 2.53148 D22 -1.78510 0.00013 -0.00014 0.01628 0.01611 -1.76898 D23 -1.78507 0.00013 -0.00014 0.01626 0.01609 -1.76897 D24 0.36436 -0.00027 -0.00104 0.00524 0.00415 0.36852 D25 2.34149 0.00026 -0.00119 0.01097 0.00974 2.35123 D26 2.52101 -0.00039 0.00001 0.01051 0.01048 2.53149 D27 -1.61275 -0.00079 -0.00090 -0.00051 -0.00146 -1.61421 D28 0.36438 -0.00027 -0.00104 0.00522 0.00413 0.36851 D29 -0.27286 -0.00028 0.00129 -0.00786 -0.00659 -0.27945 D30 1.92283 -0.00091 -0.00468 -0.04176 -0.04645 1.87639 D31 -2.36601 -0.00090 -0.00405 -0.03830 -0.04239 -2.40839 D32 -2.40837 -0.00029 0.00146 -0.00555 -0.00415 -2.41252 D33 -0.21267 -0.00092 -0.00452 -0.03944 -0.04401 -0.25668 D34 1.78168 -0.00091 -0.00388 -0.03599 -0.03995 1.74173 D35 1.89209 -0.00069 0.00147 -0.01026 -0.00881 1.88327 D36 -2.19541 -0.00132 -0.00450 -0.04416 -0.04867 -2.24407 D37 -0.20106 -0.00131 -0.00387 -0.04070 -0.04461 -0.24567 D38 0.08840 -0.00046 -0.00672 -0.02779 -0.03458 0.05382 D39 -3.04916 -0.00012 -0.00199 -0.01198 -0.01411 -3.06327 D40 -2.10782 0.00003 -0.00218 0.00023 -0.00212 -2.10994 D41 1.03780 0.00037 0.00255 0.01604 0.01835 1.05615 D42 2.19339 -0.00022 -0.00252 -0.00398 -0.00634 2.18705 D43 -0.94418 0.00012 0.00221 0.01183 0.01413 -0.93005 Item Value Threshold Converged? Maximum Force 0.017859 0.000450 NO RMS Force 0.002376 0.000300 NO Maximum Displacement 0.051747 0.001800 NO RMS Displacement 0.019767 0.001200 NO Predicted change in Energy=-9.139919D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.140073 0.576707 -0.084467 2 6 0 -0.654626 0.463384 -0.153429 3 6 0 0.132573 1.766669 0.057812 4 6 0 -0.634157 3.094855 -0.058955 5 6 0 -2.156531 3.064865 0.151654 6 6 0 -2.801089 1.721710 0.083646 7 1 0 -2.665698 -0.375974 -0.160192 8 1 0 -0.327176 -0.278037 0.613478 9 1 0 0.622050 1.727375 1.051683 10 1 0 -0.197642 3.800741 0.677086 11 1 0 -2.405166 3.528660 1.125690 12 1 0 -3.888902 1.742840 0.160043 13 1 0 -2.634621 3.718426 -0.616049 14 1 0 -0.423001 3.538621 -1.052627 15 1 0 0.962453 1.791863 -0.677877 16 1 0 -0.377861 0.016963 -1.127999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491359 0.000000 3 C 2.569275 1.537159 0.000000 4 C 2.934195 2.633246 1.538047 0.000000 5 C 2.499390 3.019354 2.633272 1.537166 0.000000 6 C 1.332755 2.499379 2.934121 2.569330 1.491357 7 H 1.090696 2.179215 3.531114 4.022941 3.492258 8 H 2.122337 1.115829 2.168169 3.452941 3.838595 9 H 3.200656 2.163301 1.108563 2.163694 3.212389 10 H 3.840233 3.469372 2.151741 1.109313 2.157507 11 H 3.201371 3.754524 3.268807 2.174406 1.107100 12 H 2.116141 3.492251 4.022845 3.531185 2.179203 13 H 3.224524 3.837929 3.452653 2.168191 1.115832 14 H 3.557893 3.212365 2.163690 1.108558 2.163300 15 H 3.384437 2.157510 1.109312 2.151747 3.469398 16 H 2.123126 1.107103 2.174433 3.268327 3.753783 6 7 8 9 10 6 C 0.000000 7 H 2.116144 0.000000 8 H 3.224897 2.465125 0.000000 9 H 3.557389 4.086809 2.261577 0.000000 10 H 3.384151 4.923137 4.081330 2.260766 0.000000 11 H 2.123130 4.119167 4.367075 3.523371 2.269017 12 H 1.090697 2.467419 4.120127 4.598255 4.257662 13 H 2.122300 4.119816 4.775747 4.165516 2.760044 14 H 3.201186 4.598933 4.165569 2.966625 1.763916 15 H 3.840455 4.258051 2.759570 1.763920 2.686510 16 H 3.200981 2.515004 1.767013 2.945564 4.196163 11 12 13 14 15 11 H 0.000000 12 H 2.514577 0.000000 13 H 1.767007 2.465457 0.000000 14 H 2.945190 4.087526 2.261459 0.000000 15 H 4.196448 4.923430 4.080982 2.260770 0.000000 16 H 4.639083 4.118873 4.365305 3.522754 2.269212 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 0.665581 1.325027 0.035261 2 6 0 1.509089 0.095150 0.042356 3 6 0 0.760348 -1.238126 -0.114549 4 6 0 -0.760585 -1.238040 0.114259 5 6 0 -1.509091 0.095471 -0.041835 6 6 0 -0.665292 1.325149 -0.035539 7 1 0 1.231966 2.256500 0.069651 8 1 0 2.256563 0.182242 -0.781521 9 1 0 0.965503 -1.642338 -1.126199 10 1 0 -1.206599 -1.968916 -0.591054 11 1 0 -2.105016 0.079030 -0.974719 12 1 0 -1.231470 2.256728 -0.070483 13 1 0 -2.255719 0.182767 0.782791 14 1 0 -0.965821 -1.642829 1.125656 15 1 0 1.206221 -1.969519 0.590315 16 1 0 2.104070 0.078543 0.975843 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6155961 4.4712940 2.4191207 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 145.5231216392 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex1\PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000047 0.000008 Ang= -0.01 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) = 0.858204290950E-03 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0000 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 -0.000970039 -0.001413175 0.002407249 2 6 0.002039420 0.000225103 0.001167695 3 6 -0.000339378 0.000293547 0.000969064 4 6 0.000083627 -0.000441603 -0.000967432 5 6 0.001216263 0.001651877 -0.001170823 6 6 -0.001709337 -0.000136136 -0.002403778 7 1 -0.000268445 0.000082427 0.000065784 8 1 0.000002369 0.000989273 -0.001378031 9 1 -0.001316971 -0.000129109 0.000308154 10 1 0.000135184 0.000645244 -0.000732884 11 1 0.000107132 0.000365861 0.002007969 12 1 -0.000063206 -0.000273732 -0.000065398 13 1 0.000857762 -0.000492430 0.001377037 14 1 -0.000769246 -0.001073763 -0.000309786 15 1 0.000626608 -0.000207096 0.000733341 16 1 0.000368256 -0.000086288 -0.002008162 ------------------------------------------------------------------- Cartesian Forces: Max 0.002407249 RMS 0.001028604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001895836 RMS 0.000588307 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -1.02D-03 DEPred=-9.14D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 1.8114D+00 6.0866D-01 Trust test= 1.11D+00 RLast= 2.03D-01 DXMaxT set to 1.08D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01323 0.01698 0.01872 0.01948 0.02012 Eigenvalues --- 0.03866 0.03927 0.04724 0.04869 0.06051 Eigenvalues --- 0.06255 0.06599 0.06662 0.09023 0.09996 Eigenvalues --- 0.10010 0.10423 0.10578 0.11065 0.12240 Eigenvalues --- 0.13242 0.15997 0.16156 0.21387 0.21456 Eigenvalues --- 0.21996 0.32897 0.33726 0.33926 0.37160 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37310 0.37766 0.40237 0.44868 0.46005 Eigenvalues --- 0.54071 0.71654 RFO step: Lambda=-4.16385470D-04 EMin= 1.32318395D-02 Quartic linear search produced a step of 0.16323. Iteration 1 RMS(Cart)= 0.01479791 RMS(Int)= 0.00013631 Iteration 2 RMS(Cart)= 0.00015691 RMS(Int)= 0.00003410 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81826 0.00182 -0.00094 0.00486 0.00394 2.82220 R2 2.51854 0.00095 -0.00427 0.00521 0.00096 2.51950 R3 2.06112 0.00005 -0.00013 0.00080 0.00067 2.06178 R4 2.90481 -0.00082 -0.00025 -0.00144 -0.00171 2.90310 R5 2.10861 -0.00160 -0.00375 -0.00745 -0.01120 2.09741 R6 2.09212 0.00189 0.00182 0.00705 0.00887 2.10099 R7 2.90649 -0.00075 -0.00066 -0.00176 -0.00244 2.90405 R8 2.09488 -0.00030 -0.00084 -0.00139 -0.00224 2.09265 R9 2.09630 -0.00002 -0.00060 -0.00040 -0.00100 2.09530 R10 2.90482 -0.00082 -0.00025 -0.00144 -0.00171 2.90311 R11 2.09630 -0.00002 -0.00060 -0.00040 -0.00100 2.09530 R12 2.09487 -0.00030 -0.00084 -0.00139 -0.00223 2.09264 R13 2.81826 0.00182 -0.00094 0.00486 0.00394 2.82220 R14 2.09212 0.00190 0.00182 0.00706 0.00887 2.10099 R15 2.10862 -0.00160 -0.00376 -0.00745 -0.01121 2.09741 R16 2.06112 0.00005 -0.00013 0.00080 0.00066 2.06178 A1 2.17138 -0.00055 -0.00015 -0.00212 -0.00232 2.16906 A2 1.99372 0.00056 -0.00001 0.00148 0.00147 1.99519 A3 2.11782 -0.00001 0.00012 0.00088 0.00099 2.11881 A4 2.02562 0.00012 0.00090 -0.00028 0.00048 2.02610 A5 1.88705 0.00001 0.00336 0.00452 0.00787 1.89492 A6 1.89689 0.00027 -0.00417 -0.00141 -0.00556 1.89133 A7 1.89508 -0.00027 0.00111 -0.00146 -0.00037 1.89470 A8 1.91222 -0.00027 -0.00185 -0.00321 -0.00509 1.90714 A9 1.83768 0.00015 0.00086 0.00223 0.00312 1.84080 A10 2.05606 0.00034 -0.00129 -0.00179 -0.00319 2.05286 A11 1.89576 -0.00010 0.00200 0.00159 0.00361 1.89936 A12 1.88729 -0.00035 -0.00167 -0.00353 -0.00514 1.88214 A13 1.89524 -0.00009 -0.00081 0.00027 -0.00049 1.89475 A14 1.87861 0.00004 0.00144 0.00216 0.00360 1.88221 A15 1.83907 0.00014 0.00050 0.00167 0.00216 1.84123 A16 2.05608 0.00034 -0.00129 -0.00178 -0.00318 2.05290 A17 1.87860 0.00004 0.00144 0.00217 0.00361 1.88221 A18 1.89524 -0.00009 -0.00082 0.00025 -0.00051 1.89473 A19 1.88727 -0.00035 -0.00166 -0.00352 -0.00513 1.88214 A20 1.89575 -0.00010 0.00200 0.00159 0.00360 1.89936 A21 1.83907 0.00014 0.00050 0.00166 0.00215 1.84122 A22 2.02568 0.00012 0.00090 -0.00028 0.00048 2.02617 A23 1.91218 -0.00027 -0.00185 -0.00321 -0.00508 1.90710 A24 1.89510 -0.00027 0.00112 -0.00147 -0.00037 1.89472 A25 1.89690 0.00027 -0.00417 -0.00142 -0.00557 1.89133 A26 1.88700 0.00001 0.00336 0.00452 0.00787 1.89487 A27 1.83767 0.00015 0.00087 0.00223 0.00312 1.84080 A28 2.17140 -0.00054 -0.00015 -0.00211 -0.00232 2.16908 A29 2.11782 -0.00001 0.00012 0.00087 0.00099 2.11881 A30 1.99370 0.00056 -0.00001 0.00147 0.00147 1.99517 D1 0.05504 0.00042 -0.00563 0.01465 0.00901 0.06405 D2 2.18823 0.00017 -0.00103 0.01608 0.01507 2.20331 D3 -2.10872 0.00048 -0.00033 0.02030 0.01994 -2.08879 D4 -3.06210 0.00012 -0.00229 0.00370 0.00140 -3.06070 D5 -0.92891 -0.00013 0.00232 0.00513 0.00747 -0.92145 D6 1.05731 0.00018 0.00301 0.00935 0.01233 1.06965 D7 0.06199 -0.00045 0.00949 -0.01110 -0.00161 0.06039 D8 -3.10575 -0.00013 0.00592 0.00058 0.00650 -3.09926 D9 -3.10570 -0.00013 0.00592 0.00060 0.00652 -3.09918 D10 0.00974 0.00020 0.00235 0.01228 0.01462 0.02436 D11 -0.28060 -0.00051 -0.00109 -0.02263 -0.02373 -0.30433 D12 1.88211 -0.00046 -0.00144 -0.02225 -0.02372 1.85839 D13 -2.41367 -0.00053 -0.00068 -0.02131 -0.02202 -2.43569 D14 -2.40954 -0.00040 -0.00693 -0.02723 -0.03415 -2.44369 D15 -0.24683 -0.00035 -0.00729 -0.02685 -0.03415 -0.28098 D16 1.74057 -0.00041 -0.00653 -0.02591 -0.03244 1.70813 D17 1.87521 -0.00029 -0.00759 -0.02737 -0.03495 1.84026 D18 -2.24526 -0.00023 -0.00794 -0.02699 -0.03495 -2.28021 D19 -0.25786 -0.00030 -0.00718 -0.02605 -0.03325 -0.29111 D20 0.39400 0.00067 0.00367 0.02753 0.03117 0.42517 D21 2.53148 0.00048 0.00172 0.02335 0.02504 2.55652 D22 -1.76898 0.00062 0.00263 0.02650 0.02912 -1.73986 D23 -1.76897 0.00062 0.00263 0.02649 0.02911 -1.73986 D24 0.36852 0.00043 0.00068 0.02231 0.02297 0.39149 D25 2.35123 0.00057 0.00159 0.02546 0.02706 2.37830 D26 2.53149 0.00048 0.00171 0.02332 0.02501 2.55650 D27 -1.61421 0.00029 -0.00024 0.01914 0.01887 -1.59534 D28 0.36851 0.00043 0.00067 0.02230 0.02296 0.39147 D29 -0.27945 -0.00051 -0.00108 -0.02256 -0.02365 -0.30310 D30 1.87639 -0.00028 -0.00758 -0.02731 -0.03488 1.84150 D31 -2.40839 -0.00040 -0.00692 -0.02716 -0.03407 -2.44246 D32 -2.41252 -0.00053 -0.00068 -0.02126 -0.02196 -2.43448 D33 -0.25668 -0.00030 -0.00718 -0.02601 -0.03320 -0.28988 D34 1.74173 -0.00041 -0.00652 -0.02586 -0.03239 1.70934 D35 1.88327 -0.00046 -0.00144 -0.02220 -0.02367 1.85961 D36 -2.24407 -0.00023 -0.00794 -0.02695 -0.03490 -2.27898 D37 -0.24567 -0.00035 -0.00728 -0.02680 -0.03409 -0.27976 D38 0.05382 0.00042 -0.00564 0.01458 0.00892 0.06275 D39 -3.06327 0.00012 -0.00230 0.00364 0.00133 -3.06194 D40 -2.10994 0.00048 -0.00035 0.02022 0.01985 -2.09010 D41 1.05615 0.00018 0.00300 0.00929 0.01226 1.06840 D42 2.18705 0.00016 -0.00103 0.01601 0.01499 2.20204 D43 -0.93005 -0.00014 0.00231 0.00507 0.00740 -0.92265 Item Value Threshold Converged? Maximum Force 0.001896 0.000450 NO RMS Force 0.000588 0.000300 NO Maximum Displacement 0.048931 0.001800 NO RMS Displacement 0.014815 0.001200 NO Predicted change in Energy=-2.352914D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.141634 0.575395 -0.083700 2 6 0 -0.653830 0.465402 -0.152359 3 6 0 0.130759 1.767471 0.069261 4 6 0 -0.634363 3.092880 -0.070382 5 6 0 -2.154389 3.064546 0.150555 6 6 0 -2.803001 1.721006 0.082914 7 1 0 -2.666814 -0.377420 -0.165636 8 1 0 -0.319520 -0.280609 0.598366 9 1 0 0.600404 1.735479 1.071609 10 1 0 -0.199622 3.813779 0.651221 11 1 0 -2.390146 3.518027 1.137906 12 1 0 -3.890700 1.742589 0.165553 13 1 0 -2.633013 3.726305 -0.601028 14 1 0 -0.426764 3.515818 -1.072536 15 1 0 0.972750 1.783630 -0.651984 16 1 0 -0.379583 0.035370 -1.140263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493443 0.000000 3 C 2.570644 1.536255 0.000000 4 C 2.934241 2.628829 1.536757 0.000000 5 C 2.500181 3.016452 2.628862 1.536260 0.000000 6 C 1.333263 2.500166 2.934160 2.570706 1.493443 7 H 1.091048 2.182345 3.533009 4.022799 3.494236 8 H 2.125572 1.109902 2.162715 3.453516 3.841528 9 H 3.193634 2.164323 1.107380 2.161326 3.194314 10 H 3.846901 3.473280 2.152952 1.108785 2.152471 11 H 3.195804 3.741403 3.249832 2.173357 1.111796 12 H 2.117475 3.494225 4.022689 3.533084 2.182332 13 H 3.230683 3.840828 3.453224 2.162733 1.109902 14 H 3.544666 3.194264 2.161307 1.107378 2.164321 15 H 3.388534 2.152467 1.108784 2.152953 3.473299 16 H 2.124330 1.111798 2.173378 3.249296 3.740595 6 7 8 9 10 6 C 0.000000 7 H 2.117478 0.000000 8 H 3.231073 2.470397 0.000000 9 H 3.544135 4.082870 2.266016 0.000000 10 H 3.388252 4.931576 4.096483 2.266295 0.000000 11 H 2.124322 4.117071 4.359843 3.482134 2.263344 12 H 1.091048 2.470226 4.127225 4.581594 4.260254 13 H 2.125534 4.126895 4.779765 4.149227 2.738097 14 H 3.194200 4.582313 4.149249 2.970191 1.764005 15 H 3.847114 4.260645 2.737594 1.764010 2.682219 16 H 3.195385 2.520262 1.768130 2.956877 4.185472 11 12 13 14 15 11 H 0.000000 12 H 2.519785 0.000000 13 H 1.768122 2.470739 0.000000 14 H 2.956506 4.083633 2.265869 0.000000 15 H 4.185798 4.931855 4.096109 2.266269 0.000000 16 H 4.621831 4.116758 4.357949 3.481426 2.263544 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 0.665836 1.326713 0.035314 2 6 0 1.507610 0.093130 0.043281 3 6 0 0.758067 -1.237276 -0.124901 4 6 0 -0.758303 -1.237197 0.124585 5 6 0 -1.507616 0.093454 -0.042724 6 6 0 -0.665540 1.326835 -0.035609 7 1 0 1.232961 2.257868 0.076589 8 1 0 2.264667 0.176578 -0.764050 9 1 0 0.947685 -1.627957 -1.143579 10 1 0 -1.216246 -1.974040 -0.565890 11 1 0 -2.087998 0.071020 -0.990745 12 1 0 -1.232458 2.258091 -0.077461 13 1 0 -2.263786 0.177112 0.765416 14 1 0 -0.947977 -1.628498 1.143012 15 1 0 1.215860 -1.974643 0.565112 16 1 0 2.086967 0.070506 0.991926 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6116828 4.4782620 2.4222478 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 145.5524912159 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex1\PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000114 0.000000 Ang= -0.01 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) = 0.470411509355E-03 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 1.0000 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 -0.000155254 -0.000933212 0.002304612 2 6 0.000449137 0.000690220 -0.002789270 3 6 -0.000355148 0.000333220 0.001006957 4 6 0.000113158 -0.000474528 -0.001007042 5 6 0.000820827 0.000044292 0.002790332 6 6 -0.000884900 0.000329601 -0.002303737 7 1 0.000031290 0.000336247 0.000447038 8 1 0.000239422 -0.000838649 0.000240170 9 1 -0.001065683 -0.000376482 0.000808524 10 1 0.000806353 0.000795462 -0.000713912 11 1 0.000225844 -0.000311255 0.000167918 12 1 0.000305713 -0.000141387 -0.000446364 13 1 -0.000606720 0.000625889 -0.000243558 14 1 -0.000858400 -0.000731713 -0.000809194 15 1 0.001093481 0.000299271 0.000715204 16 1 -0.000159120 0.000353024 -0.000167678 ------------------------------------------------------------------- Cartesian Forces: Max 0.002790332 RMS 0.000934233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000799739 RMS 0.000346750 Search for a local minimum. Step number 6 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 4 5 6 DE= -3.88D-04 DEPred=-2.35D-04 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 1.8114D+00 4.8479D-01 Trust test= 1.65D+00 RLast= 1.62D-01 DXMaxT set to 1.08D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00284 0.01698 0.01921 0.01926 0.02013 Eigenvalues --- 0.03942 0.04223 0.04810 0.04875 0.06055 Eigenvalues --- 0.06282 0.06613 0.06671 0.09356 0.09965 Eigenvalues --- 0.09985 0.10419 0.10849 0.11041 0.12223 Eigenvalues --- 0.13226 0.15998 0.16129 0.21373 0.21525 Eigenvalues --- 0.21997 0.33726 0.33849 0.37053 0.37222 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37253 Eigenvalues --- 0.37750 0.38945 0.44867 0.45579 0.49194 Eigenvalues --- 0.55570 0.72870 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.03149744D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.21439 -2.21439 Iteration 1 RMS(Cart)= 0.06756822 RMS(Int)= 0.00269672 Iteration 2 RMS(Cart)= 0.00325368 RMS(Int)= 0.00068164 Iteration 3 RMS(Cart)= 0.00000346 RMS(Int)= 0.00068163 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82220 0.00037 0.00872 -0.00164 0.00756 2.82976 R2 2.51950 0.00022 0.00213 -0.00545 -0.00247 2.51703 R3 2.06178 -0.00034 0.00147 -0.00238 -0.00090 2.06088 R4 2.90310 0.00013 -0.00378 0.00022 -0.00400 2.89910 R5 2.09741 0.00080 -0.02480 -0.00697 -0.03177 2.06564 R6 2.10099 -0.00003 0.01965 0.00548 0.02512 2.12612 R7 2.90405 -0.00013 -0.00540 -0.00312 -0.00932 2.89473 R8 2.09265 0.00029 -0.00495 -0.00077 -0.00572 2.08692 R9 2.09530 0.00037 -0.00221 0.00060 -0.00161 2.09369 R10 2.90311 0.00013 -0.00379 0.00022 -0.00401 2.89910 R11 2.09530 0.00037 -0.00221 0.00059 -0.00162 2.09369 R12 2.09264 0.00029 -0.00494 -0.00076 -0.00570 2.08695 R13 2.82220 0.00037 0.00873 -0.00162 0.00759 2.82979 R14 2.10099 -0.00003 0.01965 0.00548 0.02513 2.12612 R15 2.09741 0.00080 -0.02481 -0.00697 -0.03178 2.06563 R16 2.06178 -0.00034 0.00147 -0.00237 -0.00091 2.06088 A1 2.16906 -0.00003 -0.00514 -0.00108 -0.00677 2.16229 A2 1.99519 0.00019 0.00326 0.00035 0.00372 1.99890 A3 2.11881 -0.00016 0.00219 0.00085 0.00315 2.12196 A4 2.02610 -0.00011 0.00105 -0.00282 -0.00389 2.02221 A5 1.89492 -0.00028 0.01743 0.00279 0.02080 1.91572 A6 1.89133 0.00024 -0.01231 -0.00722 -0.01911 1.87222 A7 1.89470 0.00010 -0.00083 0.00476 0.00438 1.89908 A8 1.90714 0.00006 -0.01126 -0.00030 -0.01130 1.89584 A9 1.84080 -0.00001 0.00692 0.00342 0.01026 1.85107 A10 2.05286 0.00003 -0.00707 -0.01020 -0.02033 2.03254 A11 1.89936 -0.00009 0.00799 0.00488 0.01360 1.91297 A12 1.88214 0.00004 -0.01139 -0.00101 -0.01125 1.87089 A13 1.89475 0.00012 -0.00109 0.00306 0.00298 1.89774 A14 1.88221 -0.00012 0.00797 0.00190 0.01048 1.89269 A15 1.84123 0.00002 0.00479 0.00257 0.00693 1.84816 A16 2.05290 0.00003 -0.00705 -0.01018 -0.02028 2.03262 A17 1.88221 -0.00012 0.00799 0.00190 0.01049 1.89270 A18 1.89473 0.00012 -0.00114 0.00305 0.00292 1.89765 A19 1.88214 0.00004 -0.01136 -0.00101 -0.01122 1.87092 A20 1.89936 -0.00009 0.00798 0.00488 0.01359 1.91295 A21 1.84122 0.00002 0.00477 0.00256 0.00691 1.84813 A22 2.02617 -0.00011 0.00107 -0.00280 -0.00383 2.02233 A23 1.90710 0.00006 -0.01124 -0.00030 -0.01128 1.89582 A24 1.89472 0.00010 -0.00083 0.00476 0.00437 1.89909 A25 1.89133 0.00024 -0.01234 -0.00723 -0.01917 1.87216 A26 1.89487 -0.00028 0.01743 0.00278 0.02078 1.91565 A27 1.84080 -0.00001 0.00692 0.00342 0.01026 1.85106 A28 2.16908 -0.00003 -0.00514 -0.00107 -0.00675 2.16234 A29 2.11881 -0.00016 0.00220 0.00084 0.00315 2.12196 A30 1.99517 0.00019 0.00325 0.00034 0.00370 1.99887 D1 0.06405 0.00051 0.01995 0.03324 0.05322 0.11727 D2 2.20331 0.00035 0.03338 0.03975 0.07303 2.27633 D3 -2.08879 0.00031 0.04415 0.04147 0.08563 -2.00316 D4 -3.06070 0.00028 0.00311 0.02574 0.02892 -3.03178 D5 -0.92145 0.00012 0.01653 0.03225 0.04873 -0.87272 D6 1.06965 0.00008 0.02731 0.03397 0.06133 1.13098 D7 0.06039 -0.00051 -0.00356 -0.01693 -0.02039 0.04000 D8 -3.09926 -0.00026 0.01439 -0.00888 0.00557 -3.09369 D9 -3.09918 -0.00026 0.01443 -0.00893 0.00555 -3.09363 D10 0.02436 -0.00001 0.03238 -0.00088 0.03151 0.05587 D11 -0.30433 -0.00059 -0.05254 -0.06604 -0.11845 -0.42277 D12 1.85839 -0.00049 -0.05253 -0.06546 -0.11836 1.74003 D13 -2.43569 -0.00049 -0.04876 -0.06052 -0.10929 -2.54497 D14 -2.44369 -0.00023 -0.07562 -0.07152 -0.14678 -2.59048 D15 -0.28098 -0.00013 -0.07561 -0.07093 -0.14669 -0.42767 D16 1.70813 -0.00013 -0.07183 -0.06599 -0.13762 1.57051 D17 1.84026 -0.00030 -0.07740 -0.07797 -0.15527 1.68499 D18 -2.28021 -0.00020 -0.07740 -0.07739 -0.15517 -2.43539 D19 -0.29111 -0.00020 -0.07362 -0.07244 -0.14610 -0.43721 D20 0.42517 0.00069 0.06902 0.08341 0.15187 0.57704 D21 2.55652 0.00067 0.05544 0.07641 0.13129 2.68781 D22 -1.73986 0.00069 0.06449 0.08189 0.14632 -1.59354 D23 -1.73986 0.00069 0.06446 0.08189 0.14629 -1.59357 D24 0.39149 0.00067 0.05088 0.07488 0.12571 0.51720 D25 2.37830 0.00069 0.05993 0.08036 0.14074 2.51903 D26 2.55650 0.00067 0.05537 0.07639 0.13121 2.68770 D27 -1.59534 0.00065 0.04179 0.06939 0.11062 -1.48472 D28 0.39147 0.00067 0.05084 0.07486 0.12565 0.51712 D29 -0.30310 -0.00059 -0.05236 -0.06588 -0.11811 -0.42120 D30 1.84150 -0.00030 -0.07724 -0.07781 -0.15494 1.68656 D31 -2.44246 -0.00023 -0.07545 -0.07136 -0.14645 -2.58892 D32 -2.43448 -0.00049 -0.04863 -0.06037 -0.10902 -2.54350 D33 -0.28988 -0.00020 -0.07352 -0.07229 -0.14585 -0.43574 D34 1.70934 -0.00013 -0.07172 -0.06584 -0.13736 1.57197 D35 1.85961 -0.00049 -0.05241 -0.06530 -0.11807 1.74154 D36 -2.27898 -0.00019 -0.07729 -0.07723 -0.15491 -2.43389 D37 -0.27976 -0.00013 -0.07549 -0.07078 -0.14642 -0.42618 D38 0.06275 0.00051 0.01976 0.03306 0.05286 0.11561 D39 -3.06194 0.00028 0.00295 0.02552 0.02855 -3.03339 D40 -2.09010 0.00031 0.04395 0.04129 0.08525 -2.00484 D41 1.06840 0.00008 0.02714 0.03375 0.06094 1.12935 D42 2.20204 0.00035 0.03320 0.03958 0.07268 2.27472 D43 -0.92265 0.00012 0.01639 0.03204 0.04837 -0.87427 Item Value Threshold Converged? Maximum Force 0.000800 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.239871 0.001800 NO RMS Displacement 0.067995 0.001200 NO Predicted change in Energy=-8.224579D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.142757 0.575046 -0.080637 2 6 0 -0.650556 0.476038 -0.157286 3 6 0 0.121337 1.772354 0.120779 4 6 0 -0.634803 3.082274 -0.121816 5 6 0 -2.143561 3.062070 0.155342 6 6 0 -2.803842 1.720157 0.079972 7 1 0 -2.665145 -0.377627 -0.174810 8 1 0 -0.295931 -0.299018 0.527091 9 1 0 0.494715 1.765618 1.160076 10 1 0 -0.193527 3.866582 0.524441 11 1 0 -2.324232 3.465523 1.189954 12 1 0 -3.889995 1.744066 0.175051 13 1 0 -2.637154 3.755801 -0.530176 14 1 0 -0.453302 3.409242 -1.160935 15 1 0 1.021515 1.762480 -0.525050 16 1 0 -0.392227 0.119062 -1.192500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497444 0.000000 3 C 2.569093 1.534137 0.000000 4 C 2.926058 2.606525 1.531826 0.000000 5 C 2.498195 3.002392 2.606592 1.534136 0.000000 6 C 1.331957 2.498152 2.925929 2.569204 1.497459 7 H 1.090571 2.188063 3.531894 4.011984 3.494649 8 H 2.131686 1.093089 2.151694 3.459631 3.853420 9 H 3.148505 2.170278 1.104353 2.156998 3.106570 10 H 3.872961 3.488468 2.155892 1.107931 2.141519 11 H 3.162624 3.681476 3.160817 2.172968 1.125095 12 H 2.117741 3.494610 4.011799 3.532025 2.188048 13 H 3.250188 3.852591 3.459346 2.151698 1.093084 14 H 3.471883 3.106430 2.156943 1.104364 2.170274 15 H 3.408829 2.141496 1.107932 2.155885 3.488491 16 H 2.123326 1.125093 2.172976 3.160037 3.680373 6 7 8 9 10 6 C 0.000000 7 H 2.117746 0.000000 8 H 3.250630 2.472250 0.000000 9 H 3.471191 4.044766 2.299676 0.000000 10 H 3.408582 4.960963 4.166859 2.300382 0.000000 11 H 2.123296 4.092506 4.327257 3.291965 2.267964 12 H 1.090568 2.474721 4.149146 4.494042 4.276800 13 H 2.131646 4.148771 4.800072 4.077546 2.663795 14 H 3.149269 4.495005 4.077425 2.997888 1.765541 15 H 3.873138 4.277171 2.663164 1.765553 2.646696 16 H 3.162053 2.539399 1.772303 3.005400 4.126896 11 12 13 14 15 11 H 0.000000 12 H 2.538711 0.000000 13 H 1.772295 2.472657 0.000000 14 H 3.005034 4.045803 2.299384 0.000000 15 H 4.127422 4.961190 4.166439 2.300274 0.000000 16 H 4.539552 4.092091 4.324840 3.290899 2.268255 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 0.665333 1.328085 0.034880 2 6 0 1.500210 0.085133 0.054547 3 6 0 0.746004 -1.231330 -0.172774 4 6 0 -0.746438 -1.231177 0.172343 5 6 0 -1.500226 0.085722 -0.053832 6 6 0 -0.664778 1.328326 -0.035236 7 1 0 1.234475 2.256702 0.090484 8 1 0 2.300139 0.165446 -0.686065 9 1 0 0.867178 -1.551250 -1.222804 10 1 0 -1.248170 -2.005330 -0.441221 11 1 0 -2.009464 0.040654 -1.056071 12 1 0 -1.233538 2.257129 -0.091588 13 1 0 -2.299100 0.166421 0.687868 14 1 0 -0.867645 -1.551911 1.222133 15 1 0 1.247437 -2.006126 0.440226 16 1 0 2.008054 0.039710 1.057475 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6126336 4.5143496 2.4456909 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 145.7773331157 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex1\PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000366 0.000043 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) = -0.796653563356E-03 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0000 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 0.002614291 -0.002502988 0.001485994 2 6 -0.002964029 0.002931305 -0.013622480 3 6 0.000386523 -0.000375073 0.000850733 4 6 -0.000122858 0.000521842 -0.000858315 5 6 0.001043187 -0.004027531 0.013637027 6 6 -0.000853149 0.003518770 -0.001488322 7 1 0.000329099 0.000191005 0.001219106 8 1 0.001785799 -0.006199044 0.004490204 9 1 -0.000779756 -0.001049045 0.002006766 10 1 0.002318624 0.001159444 -0.001038691 11 1 0.000520778 -0.001451331 -0.005042909 12 1 0.000327033 0.000189047 -0.001219130 13 1 -0.004475539 0.004641411 -0.004502410 14 1 -0.001299216 -0.000146626 -0.002004026 15 1 0.002166778 0.001427878 0.001043151 16 1 -0.000997566 0.001170937 0.005043299 ------------------------------------------------------------------- Cartesian Forces: Max 0.013637027 RMS 0.003675578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007790317 RMS 0.001650985 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.27D-03 DEPred=-8.22D-04 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 7.48D-01 DXNew= 1.8114D+00 2.2452D+00 Trust test= 1.54D+00 RLast= 7.48D-01 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00100 0.01699 0.01923 0.01950 0.02024 Eigenvalues --- 0.04022 0.04280 0.04880 0.04909 0.06074 Eigenvalues --- 0.06305 0.06685 0.06708 0.09234 0.09780 Eigenvalues --- 0.09812 0.10355 0.10831 0.10915 0.12119 Eigenvalues --- 0.13128 0.16000 0.16122 0.20862 0.21083 Eigenvalues --- 0.22000 0.33726 0.33884 0.37163 0.37228 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37369 Eigenvalues --- 0.37669 0.39103 0.44860 0.45766 0.52899 Eigenvalues --- 0.64616 0.82503 RFO step: Lambda=-1.29826578D-03 EMin= 9.99907511D-04 Quartic linear search produced a step of 0.73090. Iteration 1 RMS(Cart)= 0.07842095 RMS(Int)= 0.00376697 Iteration 2 RMS(Cart)= 0.00439036 RMS(Int)= 0.00143419 Iteration 3 RMS(Cart)= 0.00000719 RMS(Int)= 0.00143417 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00143417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82976 -0.00148 0.00553 0.00120 0.00768 2.83744 R2 2.51703 0.00260 -0.00180 0.00147 0.00141 2.51844 R3 2.06088 -0.00043 -0.00066 -0.00055 -0.00121 2.05967 R4 2.89910 0.00245 -0.00293 0.00014 -0.00367 2.89542 R5 2.06564 0.00779 -0.02322 0.00573 -0.01749 2.04815 R6 2.12612 -0.00524 0.01836 -0.00308 0.01528 2.14140 R7 2.89473 0.00256 -0.00681 -0.00017 -0.00860 2.88613 R8 2.08692 0.00163 -0.00418 0.00060 -0.00359 2.08334 R9 2.09369 0.00114 -0.00118 0.00089 -0.00029 2.09340 R10 2.89910 0.00246 -0.00293 0.00015 -0.00367 2.89543 R11 2.09369 0.00114 -0.00118 0.00089 -0.00029 2.09340 R12 2.08695 0.00163 -0.00416 0.00060 -0.00357 2.08338 R13 2.82979 -0.00148 0.00555 0.00119 0.00770 2.83748 R14 2.12612 -0.00524 0.01837 -0.00308 0.01529 2.14141 R15 2.06563 0.00779 -0.02323 0.00574 -0.01749 2.04814 R16 2.06088 -0.00043 -0.00066 -0.00055 -0.00121 2.05966 A1 2.16229 0.00072 -0.00495 -0.00138 -0.00765 2.15464 A2 1.99890 -0.00045 0.00272 0.00150 0.00469 2.00359 A3 2.12196 -0.00027 0.00230 -0.00014 0.00264 2.12461 A4 2.02221 -0.00069 -0.00284 -0.00511 -0.01222 2.00999 A5 1.91572 -0.00064 0.01520 -0.00102 0.01566 1.93137 A6 1.87222 0.00048 -0.01397 0.00371 -0.00947 1.86275 A7 1.89908 0.00070 0.00320 0.00094 0.00536 1.90444 A8 1.89584 0.00061 -0.00826 0.00188 -0.00567 1.89017 A9 1.85107 -0.00045 0.00750 0.00008 0.00723 1.85830 A10 2.03254 -0.00025 -0.01486 -0.01026 -0.03149 2.00105 A11 1.91297 -0.00022 0.00994 0.00095 0.01249 1.92546 A12 1.87089 0.00070 -0.00822 0.00350 -0.00243 1.86847 A13 1.89774 0.00045 0.00218 0.00434 0.00846 1.90620 A14 1.89269 -0.00047 0.00766 0.00156 0.01078 1.90347 A15 1.84816 -0.00023 0.00507 0.00081 0.00487 1.85304 A16 2.03262 -0.00025 -0.01482 -0.01024 -0.03143 2.00119 A17 1.89270 -0.00047 0.00767 0.00155 0.01078 1.90348 A18 1.89765 0.00045 0.00214 0.00434 0.00842 1.90607 A19 1.87092 0.00070 -0.00820 0.00349 -0.00242 1.86851 A20 1.91295 -0.00022 0.00993 0.00095 0.01248 1.92543 A21 1.84813 -0.00023 0.00505 0.00081 0.00486 1.85299 A22 2.02233 -0.00069 -0.00280 -0.00508 -0.01214 2.01020 A23 1.89582 0.00061 -0.00824 0.00188 -0.00566 1.89017 A24 1.89909 0.00070 0.00319 0.00093 0.00534 1.90443 A25 1.87216 0.00049 -0.01401 0.00371 -0.00951 1.86265 A26 1.91565 -0.00064 0.01519 -0.00103 0.01562 1.93127 A27 1.85106 -0.00045 0.00750 0.00008 0.00723 1.85829 A28 2.16234 0.00072 -0.00493 -0.00137 -0.00761 2.15473 A29 2.12196 -0.00027 0.00230 -0.00014 0.00264 2.12459 A30 1.99887 -0.00045 0.00270 0.00148 0.00465 2.00352 D1 0.11727 0.00068 0.03890 0.02975 0.06864 0.18591 D2 2.27633 0.00057 0.05337 0.02630 0.07940 2.35573 D3 -2.00316 -0.00002 0.06259 0.02789 0.09073 -1.91243 D4 -3.03178 0.00063 0.02114 0.02701 0.04813 -2.98365 D5 -0.87272 0.00052 0.03561 0.02357 0.05889 -0.81383 D6 1.13098 -0.00007 0.04483 0.02515 0.07022 1.20120 D7 0.04000 -0.00063 -0.01490 -0.01694 -0.03189 0.00811 D8 -3.09369 -0.00058 0.00407 -0.01404 -0.01000 -3.10369 D9 -3.09363 -0.00058 0.00406 -0.01402 -0.01000 -3.10363 D10 0.05587 -0.00052 0.02303 -0.01112 0.01188 0.06775 D11 -0.42277 -0.00071 -0.08657 -0.05542 -0.14130 -0.56407 D12 1.74003 -0.00048 -0.08651 -0.05659 -0.14358 1.59645 D13 -2.54497 -0.00048 -0.07988 -0.05330 -0.13281 -2.67779 D14 -2.59048 0.00008 -0.10728 -0.05104 -0.15747 -2.74795 D15 -0.42767 0.00032 -0.10722 -0.05221 -0.15975 -0.58742 D16 1.57051 0.00031 -0.10059 -0.04892 -0.14899 1.42152 D17 1.68499 -0.00009 -0.11348 -0.05264 -0.16583 1.51916 D18 -2.43539 0.00015 -0.11342 -0.05381 -0.16811 -2.60350 D19 -0.43721 0.00014 -0.10679 -0.05051 -0.15735 -0.59456 D20 0.57704 0.00087 0.11100 0.06966 0.17949 0.75652 D21 2.68781 0.00126 0.09596 0.06841 0.16326 2.85107 D22 -1.59354 0.00098 0.10694 0.07246 0.17934 -1.41420 D23 -1.59357 0.00098 0.10692 0.07247 0.17934 -1.41423 D24 0.51720 0.00136 0.09188 0.07122 0.16311 0.68031 D25 2.51903 0.00108 0.10286 0.07526 0.17920 2.69823 D26 2.68770 0.00126 0.09590 0.06843 0.16321 2.85091 D27 -1.48472 0.00165 0.08085 0.06718 0.14698 -1.33774 D28 0.51712 0.00137 0.09184 0.07122 0.16306 0.68019 D29 -0.42120 -0.00071 -0.08632 -0.05533 -0.14096 -0.56216 D30 1.68656 -0.00009 -0.11325 -0.05252 -0.16548 1.52108 D31 -2.58892 0.00008 -0.10704 -0.05093 -0.15713 -2.74604 D32 -2.54350 -0.00048 -0.07968 -0.05320 -0.13251 -2.67601 D33 -0.43574 0.00015 -0.10660 -0.05039 -0.15704 -0.59277 D34 1.57197 0.00032 -0.10040 -0.04880 -0.14869 1.42329 D35 1.74154 -0.00048 -0.08630 -0.05648 -0.14325 1.59828 D36 -2.43389 0.00015 -0.11322 -0.05367 -0.16778 -2.60166 D37 -0.42618 0.00032 -0.10702 -0.05208 -0.15943 -0.58560 D38 0.11561 0.00068 0.03864 0.02964 0.06828 0.18388 D39 -3.03339 0.00063 0.02087 0.02692 0.04777 -2.98562 D40 -2.00484 -0.00002 0.06231 0.02777 0.09033 -1.91451 D41 1.12935 -0.00007 0.04454 0.02504 0.06982 1.19917 D42 2.27472 0.00057 0.05312 0.02620 0.07905 2.35377 D43 -0.87427 0.00052 0.03536 0.02347 0.05854 -0.81574 Item Value Threshold Converged? Maximum Force 0.007790 0.000450 NO RMS Force 0.001651 0.000300 NO Maximum Displacement 0.296390 0.001800 NO RMS Displacement 0.079234 0.001200 NO Predicted change in Energy=-1.146512D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.140459 0.575699 -0.079155 2 6 0 -0.644340 0.489857 -0.172890 3 6 0 0.105474 1.779105 0.178152 4 6 0 -0.636821 3.065155 -0.179112 5 6 0 -2.128519 3.060553 0.170797 6 6 0 -2.802096 1.721750 0.078626 7 1 0 -2.660082 -0.377316 -0.177643 8 1 0 -0.268335 -0.318480 0.443475 9 1 0 0.360959 1.793531 1.250498 10 1 0 -0.177377 3.911906 0.367783 11 1 0 -2.243661 3.410386 1.242464 12 1 0 -3.887141 1.748191 0.178223 13 1 0 -2.640260 3.789305 -0.447039 14 1 0 -0.495768 3.279496 -1.251314 15 1 0 1.068814 1.753731 -0.368208 16 1 0 -0.399854 0.216799 -1.245161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501507 0.000000 3 C 2.560978 1.532192 0.000000 4 C 2.910036 2.575316 1.527273 0.000000 5 C 2.497422 2.988208 2.575440 1.532195 0.000000 6 C 1.332701 2.497345 2.909839 2.561169 1.501531 7 H 1.089930 2.194363 3.524918 3.993019 3.496129 8 H 2.139520 1.083834 2.147089 3.460113 3.866847 9 H 3.083534 2.176288 1.102456 2.157864 2.994762 10 H 3.896629 3.495826 2.159816 1.107777 2.137887 11 H 3.129341 3.618085 3.051602 2.173016 1.133186 12 H 2.119406 3.496061 3.992735 3.525148 2.194334 13 H 3.272981 3.865904 3.459888 2.147079 1.083826 14 H 3.374831 2.994521 2.157785 1.102477 2.176284 15 H 3.430852 2.137856 1.107780 2.159810 3.495891 16 H 2.125578 1.133181 2.173011 3.050531 3.616650 6 7 8 9 10 6 C 0.000000 7 H 2.119415 0.000000 8 H 3.273469 2.471782 0.000000 9 H 3.373923 3.984828 2.346889 0.000000 10 H 3.430677 4.985854 4.232041 2.357224 0.000000 11 H 2.125526 4.066546 4.294734 3.065669 2.299156 12 H 1.089927 2.479939 4.175793 4.381573 4.298830 13 H 2.139463 4.175369 4.826277 3.983976 2.597067 14 H 3.084552 4.382842 3.983650 3.033338 1.767141 15 H 3.896747 4.299110 2.596316 1.767160 2.598537 16 H 3.128587 2.569280 1.776321 3.048481 4.037932 11 12 13 14 15 11 H 0.000000 12 H 2.568371 0.000000 13 H 1.776314 2.472208 0.000000 14 H 3.048145 3.986211 2.346403 0.000000 15 H 4.038720 4.985992 4.231667 2.357065 0.000000 16 H 4.448246 4.065999 4.291761 3.064204 2.299608 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 0.665892 1.326626 0.034302 2 6 0 1.492334 0.073613 0.072741 3 6 0 0.728526 -1.220102 -0.228115 4 6 0 -0.729186 -1.219885 0.227558 5 6 0 -1.492373 0.074533 -0.071859 6 6 0 -0.665020 1.327012 -0.034714 7 1 0 1.237017 2.252959 0.094892 8 1 0 2.337237 0.151968 -0.601570 9 1 0 0.771803 -1.448462 -1.305792 10 1 0 -1.268438 -2.040927 -0.284563 11 1 0 -1.923725 -0.000417 -1.117052 12 1 0 -1.235548 2.253649 -0.096207 13 1 0 -2.336078 0.153520 0.603866 14 1 0 -0.772463 -1.449319 1.305028 15 1 0 1.267296 -2.041915 0.283281 16 1 0 1.921866 -0.001840 1.118641 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6269736 4.5498888 2.4801425 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 146.0551111843 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex1\PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 -0.000793 0.000051 Ang= -0.09 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) = -0.233245884229E-02 A.U. after 11 cycles NFock= 10 Conv=0.71D-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 0.004012792 -0.002325225 0.000468273 2 6 -0.005962703 0.004746879 -0.018697326 3 6 0.002266136 -0.001227337 0.000109690 4 6 0.000077992 0.002573524 -0.000122150 5 6 0.001111214 -0.007525928 0.018725931 6 6 0.000004742 0.004644815 -0.000476763 7 1 0.000574519 0.000169446 0.001500398 8 1 0.002747076 -0.009487645 0.006092622 9 1 -0.000921184 -0.001246166 0.002575000 10 1 0.002956224 0.001105489 -0.001470179 11 1 0.000116334 -0.001763297 -0.008397382 12 1 0.000429452 0.000411990 -0.001500483 13 1 -0.006842806 0.007116460 -0.006112133 14 1 -0.001541019 -0.000169979 -0.002570147 15 1 0.002438414 0.002008405 0.001476931 16 1 -0.001467182 0.000968569 0.008397718 ------------------------------------------------------------------- Cartesian Forces: Max 0.018725931 RMS 0.005278374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011500157 RMS 0.002501115 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.54D-03 DEPred=-1.15D-03 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 8.63D-01 DXNew= 3.0465D+00 2.5890D+00 Trust test= 1.34D+00 RLast= 8.63D-01 DXMaxT set to 2.59D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00062 0.01701 0.01924 0.01967 0.02043 Eigenvalues --- 0.03955 0.04138 0.04974 0.05083 0.06097 Eigenvalues --- 0.06330 0.06701 0.06764 0.08887 0.09509 Eigenvalues --- 0.09549 0.10217 0.10708 0.10710 0.11960 Eigenvalues --- 0.12974 0.15996 0.16112 0.20108 0.20339 Eigenvalues --- 0.22000 0.33726 0.33887 0.37172 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37401 Eigenvalues --- 0.37570 0.38300 0.44864 0.45459 0.52533 Eigenvalues --- 0.64696 0.76364 RFO step: Lambda=-1.75390134D-03 EMin= 6.20352639D-04 Quartic linear search produced a step of 0.78561. Iteration 1 RMS(Cart)= 0.08204816 RMS(Int)= 0.00444445 Iteration 2 RMS(Cart)= 0.00493903 RMS(Int)= 0.00199115 Iteration 3 RMS(Cart)= 0.00001101 RMS(Int)= 0.00199112 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00199112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83744 -0.00305 0.00603 -0.00127 0.00600 2.84344 R2 2.51844 0.00276 0.00110 0.00131 0.00471 2.52315 R3 2.05967 -0.00056 -0.00095 -0.00125 -0.00220 2.05747 R4 2.89542 0.00428 -0.00289 0.00255 -0.00146 2.89396 R5 2.04815 0.01149 -0.01374 0.01818 0.00444 2.05259 R6 2.14140 -0.00850 0.01201 -0.01301 -0.00100 2.14040 R7 2.88613 0.00476 -0.00676 0.00361 -0.00536 2.88077 R8 2.08334 0.00227 -0.00282 0.00265 -0.00017 2.08317 R9 2.09340 0.00135 -0.00022 0.00152 0.00130 2.09470 R10 2.89543 0.00428 -0.00288 0.00256 -0.00144 2.89399 R11 2.09340 0.00135 -0.00023 0.00152 0.00129 2.09469 R12 2.08338 0.00227 -0.00280 0.00264 -0.00016 2.08322 R13 2.83748 -0.00306 0.00605 -0.00128 0.00601 2.84349 R14 2.14141 -0.00850 0.01201 -0.01301 -0.00100 2.14041 R15 2.04814 0.01150 -0.01374 0.01819 0.00445 2.05258 R16 2.05966 -0.00055 -0.00095 -0.00124 -0.00220 2.05747 A1 2.15464 0.00137 -0.00601 0.00012 -0.00807 2.14657 A2 2.00359 -0.00097 0.00368 0.00109 0.00573 2.00932 A3 2.12461 -0.00039 0.00207 -0.00116 0.00188 2.12649 A4 2.00999 -0.00093 -0.00960 -0.00639 -0.02152 1.98847 A5 1.93137 -0.00090 0.01230 -0.00951 0.00507 1.93644 A6 1.86275 0.00051 -0.00744 0.01190 0.00544 1.86819 A7 1.90444 0.00112 0.00421 0.00125 0.00719 1.91163 A8 1.89017 0.00093 -0.00445 0.00741 0.00416 1.89432 A9 1.85830 -0.00070 0.00568 -0.00393 0.00108 1.85938 A10 2.00105 -0.00073 -0.02474 -0.00977 -0.04322 1.95783 A11 1.92546 -0.00022 0.00981 -0.00329 0.00878 1.93423 A12 1.86847 0.00123 -0.00191 0.01055 0.01172 1.88019 A13 1.90620 0.00056 0.00665 0.00397 0.01283 1.91902 A14 1.90347 -0.00043 0.00847 0.00097 0.01218 1.91565 A15 1.85304 -0.00040 0.00383 -0.00175 0.00053 1.85357 A16 2.00119 -0.00074 -0.02469 -0.00977 -0.04316 1.95804 A17 1.90348 -0.00043 0.00847 0.00095 0.01216 1.91564 A18 1.90607 0.00057 0.00661 0.00400 0.01283 1.91890 A19 1.86851 0.00123 -0.00190 0.01052 0.01169 1.88020 A20 1.92543 -0.00022 0.00980 -0.00329 0.00877 1.93419 A21 1.85299 -0.00040 0.00381 -0.00174 0.00053 1.85351 A22 2.01020 -0.00093 -0.00954 -0.00636 -0.02142 1.98878 A23 1.89017 0.00093 -0.00444 0.00740 0.00415 1.89432 A24 1.90443 0.00112 0.00419 0.00123 0.00714 1.91157 A25 1.86265 0.00051 -0.00747 0.01192 0.00543 1.86808 A26 1.93127 -0.00090 0.01227 -0.00952 0.00502 1.93629 A27 1.85829 -0.00070 0.00568 -0.00392 0.00109 1.85938 A28 2.15473 0.00137 -0.00598 0.00013 -0.00802 2.14671 A29 2.12459 -0.00039 0.00207 -0.00117 0.00187 2.12646 A30 2.00352 -0.00097 0.00366 0.00108 0.00568 2.00920 D1 0.18591 0.00061 0.05393 0.02492 0.07867 0.26458 D2 2.35573 0.00066 0.06238 0.01379 0.07585 2.43158 D3 -1.91243 -0.00035 0.07128 0.01094 0.08285 -1.82957 D4 -2.98365 0.00074 0.03781 0.02648 0.06395 -2.91970 D5 -0.81383 0.00078 0.04627 0.01535 0.06113 -0.75269 D6 1.20120 -0.00023 0.05517 0.01250 0.06814 1.26933 D7 0.00811 -0.00052 -0.02505 -0.01813 -0.04355 -0.03544 D8 -3.10369 -0.00064 -0.00786 -0.01981 -0.02789 -3.13158 D9 -3.10363 -0.00065 -0.00786 -0.01983 -0.02791 -3.13154 D10 0.06775 -0.00077 0.00934 -0.02151 -0.01225 0.05551 D11 -0.56407 -0.00054 -0.11101 -0.03859 -0.14804 -0.71211 D12 1.59645 -0.00052 -0.11280 -0.04330 -0.15630 1.44016 D13 -2.67779 -0.00042 -0.10434 -0.04122 -0.14443 -2.82222 D14 -2.74795 0.00045 -0.12371 -0.02208 -0.14446 -2.89241 D15 -0.58742 0.00047 -0.12550 -0.02678 -0.15271 -0.74013 D16 1.42152 0.00057 -0.11705 -0.02470 -0.14085 1.28067 D17 1.51916 0.00018 -0.13028 -0.02211 -0.15190 1.36726 D18 -2.60350 0.00020 -0.13207 -0.02681 -0.16015 -2.76365 D19 -0.59456 0.00030 -0.12361 -0.02474 -0.14829 -0.74285 D20 0.75652 0.00056 0.14101 0.04713 0.18650 0.94303 D21 2.85107 0.00134 0.12826 0.05485 0.18163 3.03269 D22 -1.41420 0.00094 0.14089 0.05550 0.19643 -1.21777 D23 -1.41423 0.00094 0.14089 0.05554 0.19646 -1.21777 D24 0.68031 0.00173 0.12814 0.06326 0.19159 0.87190 D25 2.69823 0.00133 0.14078 0.06391 0.20639 2.90462 D26 2.85091 0.00134 0.12822 0.05491 0.18164 3.03255 D27 -1.33774 0.00213 0.11547 0.06263 0.17677 -1.16097 D28 0.68019 0.00173 0.12811 0.06328 0.19157 0.87176 D29 -0.56216 -0.00055 -0.11074 -0.03860 -0.14778 -0.70994 D30 1.52108 0.00018 -0.13000 -0.02208 -0.15159 1.36949 D31 -2.74604 0.00045 -0.12344 -0.02206 -0.14417 -2.89022 D32 -2.67601 -0.00042 -0.10410 -0.04118 -0.14416 -2.82017 D33 -0.59277 0.00030 -0.12337 -0.02466 -0.14797 -0.74075 D34 1.42329 0.00057 -0.11681 -0.02465 -0.14056 1.28273 D35 1.59828 -0.00052 -0.11254 -0.04325 -0.15600 1.44229 D36 -2.60166 0.00020 -0.13181 -0.02673 -0.15981 -2.76147 D37 -0.58560 0.00047 -0.12525 -0.02672 -0.15239 -0.73799 D38 0.18388 0.00061 0.05364 0.02493 0.07840 0.26229 D39 -2.98562 0.00074 0.03753 0.02648 0.06367 -2.92195 D40 -1.91451 -0.00035 0.07097 0.01093 0.08253 -1.83198 D41 1.19917 -0.00023 0.05485 0.01247 0.06780 1.26697 D42 2.35377 0.00066 0.06210 0.01377 0.07556 2.42933 D43 -0.81574 0.00078 0.04599 0.01532 0.06083 -0.75491 Item Value Threshold Converged? Maximum Force 0.011500 0.000450 NO RMS Force 0.002501 0.000300 NO Maximum Displacement 0.329320 0.001800 NO RMS Displacement 0.083374 0.001200 NO Predicted change in Energy=-1.855274D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.133287 0.578445 -0.079870 2 6 0 -0.635153 0.507322 -0.200740 3 6 0 0.084625 1.787067 0.234483 4 6 0 -0.640266 3.043116 -0.235397 5 6 0 -2.108844 3.059794 0.198525 6 6 0 -2.796097 1.726503 0.079453 7 1 0 -2.650400 -0.375119 -0.173242 8 1 0 -0.240383 -0.338238 0.355114 9 1 0 0.210614 1.812810 1.329325 10 1 0 -0.151325 3.940605 0.193712 11 1 0 -2.158751 3.362586 1.288820 12 1 0 -3.880356 1.755337 0.174116 13 1 0 -2.643499 3.823315 -0.359118 14 1 0 -0.554021 3.139737 -1.330154 15 1 0 1.106639 1.761824 -0.193939 16 1 0 -0.398964 0.314565 -1.291593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504684 0.000000 3 C 2.545332 1.531420 0.000000 4 C 2.885811 2.536036 1.524438 0.000000 5 C 2.497037 2.974272 2.536224 1.531434 0.000000 6 C 1.335193 2.496916 2.885526 2.545626 1.504713 7 H 1.088765 2.200154 3.510220 3.965960 3.497159 8 H 2.147697 1.086181 2.153393 3.455744 3.881016 9 H 3.000560 2.181908 1.102367 2.164718 2.865932 10 H 3.912435 3.489573 2.166810 1.108461 2.146563 11 H 3.102483 3.562678 2.937111 2.175108 1.132659 12 H 2.121753 3.497056 3.965567 3.510593 2.200104 13 H 3.296586 3.879993 3.455623 2.153361 1.086179 14 H 3.258452 2.865618 2.164642 1.102391 2.181909 15 H 3.451162 2.146546 1.108466 2.166819 3.489712 16 H 2.132084 1.132652 2.175093 2.935774 3.560959 6 7 8 9 10 6 C 0.000000 7 H 2.121768 0.000000 8 H 3.297092 2.467529 0.000000 9 H 3.257291 3.902582 2.404058 0.000000 10 H 3.451105 5.000551 4.282813 2.438879 0.000000 11 H 2.132029 4.043487 4.271772 2.831490 2.358628 12 H 1.088765 2.484411 4.203001 4.251335 4.322205 13 H 2.147615 4.202552 4.858355 3.878006 2.555447 14 H 3.001854 4.252936 3.877474 3.068913 1.767971 15 H 3.912460 4.322302 2.554641 1.767991 2.545552 16 H 3.101546 2.606787 1.778467 3.079860 3.926274 11 12 13 14 15 11 H 0.000000 12 H 2.605712 0.000000 13 H 1.778469 2.467931 0.000000 14 H 3.079585 3.904344 2.403354 0.000000 15 H 3.927313 5.000563 4.282589 2.438733 0.000000 16 H 4.364151 4.042799 4.268346 2.829687 2.359289 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 0.667435 1.321162 0.032902 2 6 0 1.483989 0.058920 0.096611 3 6 0 0.706411 -1.203889 -0.285402 4 6 0 -0.707400 -1.203579 0.284729 5 6 0 -1.484066 0.060318 -0.095595 6 6 0 -0.666113 1.321760 -0.033339 7 1 0 1.240251 2.245508 0.086518 8 1 0 2.372545 0.139505 -0.522874 9 1 0 0.670404 -1.325695 -1.380427 10 1 0 -1.269276 -2.075446 -0.106204 11 1 0 -1.846826 -0.047538 -1.163157 12 1 0 -1.238024 2.246607 -0.087984 13 1 0 -2.371321 0.141896 0.525621 14 1 0 -0.671364 -1.326755 1.379625 15 1 0 1.267534 -2.076670 0.104586 16 1 0 1.844543 -0.049566 1.164849 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6570030 4.5805797 2.5251819 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 146.3681094080 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex1\PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000014 -0.001634 0.000075 Ang= -0.19 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) = -0.437232971925E-02 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9998 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 0.003696182 -0.000458328 -0.001111906 2 6 -0.006591606 0.003354870 -0.015324722 3 6 0.005137126 -0.002337690 -0.001486353 4 6 0.000542063 0.005612964 0.001474246 5 6 -0.000402210 -0.007377201 0.015357407 6 6 0.001463723 0.003442462 0.001098178 7 1 0.000641194 0.000072421 0.001156812 8 1 0.002412783 -0.008486324 0.004663093 9 1 -0.001181524 -0.000992756 0.002072699 10 1 0.002219430 0.000279297 -0.001613105 11 1 -0.000498787 -0.001535054 -0.008639814 12 1 0.000378878 0.000518277 -0.001157198 13 1 -0.006143312 0.006328487 -0.004680396 14 1 -0.001451497 -0.000523041 -0.002066965 15 1 0.001351032 0.001784848 0.001618898 16 1 -0.001573474 0.000316770 0.008639127 ------------------------------------------------------------------- Cartesian Forces: Max 0.015357407 RMS 0.004708473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009875416 RMS 0.002391555 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.04D-03 DEPred=-1.86D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 8.95D-01 DXNew= 4.3541D+00 2.6842D+00 Trust test= 1.10D+00 RLast= 8.95D-01 DXMaxT set to 2.68D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00159 0.01703 0.01898 0.01957 0.02072 Eigenvalues --- 0.02998 0.04288 0.05094 0.05572 0.06124 Eigenvalues --- 0.06373 0.06662 0.06819 0.08431 0.09156 Eigenvalues --- 0.09194 0.10033 0.10387 0.10438 0.11755 Eigenvalues --- 0.12756 0.15989 0.16103 0.19228 0.19440 Eigenvalues --- 0.21994 0.32046 0.33726 0.33906 0.37198 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37247 Eigenvalues --- 0.37465 0.37602 0.43270 0.44886 0.45188 Eigenvalues --- 0.53813 0.71042 RFO step: Lambda=-2.05281465D-03 EMin= 1.58558902D-03 Quartic linear search produced a step of 0.47675. Iteration 1 RMS(Cart)= 0.03878958 RMS(Int)= 0.00139985 Iteration 2 RMS(Cart)= 0.00123615 RMS(Int)= 0.00085890 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00085890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84344 -0.00352 0.00286 -0.00584 -0.00251 2.84093 R2 2.52315 0.00149 0.00224 0.00069 0.00382 2.52697 R3 2.05747 -0.00047 -0.00105 -0.00162 -0.00267 2.05479 R4 2.89396 0.00478 -0.00070 0.00761 0.00655 2.90051 R5 2.05259 0.00987 0.00211 0.03495 0.03707 2.08965 R6 2.14040 -0.00870 -0.00048 -0.02959 -0.03007 2.11034 R7 2.88077 0.00616 -0.00255 0.01354 0.01002 2.89079 R8 2.08317 0.00190 -0.00008 0.00578 0.00570 2.08887 R9 2.09470 0.00058 0.00062 0.00108 0.00169 2.09639 R10 2.89399 0.00477 -0.00069 0.00761 0.00656 2.90055 R11 2.09469 0.00058 0.00062 0.00108 0.00170 2.09639 R12 2.08322 0.00189 -0.00008 0.00576 0.00568 2.08890 R13 2.84349 -0.00353 0.00287 -0.00588 -0.00254 2.84096 R14 2.14041 -0.00871 -0.00048 -0.02960 -0.03007 2.11034 R15 2.05258 0.00988 0.00212 0.03498 0.03710 2.08968 R16 2.05747 -0.00046 -0.00105 -0.00161 -0.00266 2.05481 A1 2.14657 0.00183 -0.00385 0.00598 0.00101 2.14758 A2 2.00932 -0.00133 0.00273 -0.00219 0.00106 2.01038 A3 2.12649 -0.00049 0.00090 -0.00327 -0.00185 2.12464 A4 1.98847 -0.00103 -0.01026 -0.00528 -0.01777 1.97069 A5 1.93644 -0.00058 0.00242 -0.01889 -0.01552 1.92093 A6 1.86819 0.00021 0.00259 0.01995 0.02291 1.89110 A7 1.91163 0.00117 0.00343 0.00136 0.00514 1.91677 A8 1.89432 0.00093 0.00198 0.01422 0.01677 1.91109 A9 1.85938 -0.00068 0.00052 -0.01056 -0.01027 1.84911 A10 1.95783 -0.00083 -0.02060 0.00250 -0.02185 1.93598 A11 1.93423 -0.00037 0.00418 -0.01371 -0.00850 1.92573 A12 1.88019 0.00138 0.00559 0.01930 0.02616 1.90635 A13 1.91902 0.00023 0.00612 -0.00061 0.00603 1.92506 A14 1.91565 -0.00004 0.00581 -0.00128 0.00608 1.92173 A15 1.85357 -0.00032 0.00025 -0.00623 -0.00662 1.84695 A16 1.95804 -0.00084 -0.02057 0.00245 -0.02187 1.93617 A17 1.91564 -0.00004 0.00580 -0.00131 0.00604 1.92169 A18 1.91890 0.00024 0.00611 -0.00052 0.00613 1.92502 A19 1.88020 0.00138 0.00557 0.01924 0.02609 1.90628 A20 1.93419 -0.00037 0.00418 -0.01369 -0.00848 1.92571 A21 1.85351 -0.00032 0.00025 -0.00621 -0.00660 1.84691 A22 1.98878 -0.00103 -0.01021 -0.00529 -0.01774 1.97104 A23 1.89432 0.00093 0.00198 0.01419 0.01674 1.91106 A24 1.91157 0.00117 0.00340 0.00134 0.00508 1.91666 A25 1.86808 0.00022 0.00259 0.02001 0.02296 1.89104 A26 1.93629 -0.00058 0.00239 -0.01890 -0.01555 1.92075 A27 1.85938 -0.00068 0.00052 -0.01055 -0.01026 1.84912 A28 2.14671 0.00183 -0.00382 0.00598 0.00104 2.14775 A29 2.12646 -0.00049 0.00089 -0.00327 -0.00186 2.12460 A30 2.00920 -0.00133 0.00271 -0.00219 0.00104 2.01024 D1 0.26458 0.00018 0.03750 0.00398 0.04128 0.30586 D2 2.43158 0.00050 0.03616 -0.01328 0.02300 2.45458 D3 -1.82957 -0.00050 0.03950 -0.02436 0.01547 -1.81410 D4 -2.91970 0.00045 0.03049 0.01741 0.04758 -2.87212 D5 -0.75269 0.00076 0.02915 0.00016 0.02930 -0.72340 D6 1.26933 -0.00023 0.03248 -0.01093 0.02177 1.29110 D7 -0.03544 -0.00018 -0.02076 -0.00944 -0.03044 -0.06588 D8 -3.13158 -0.00045 -0.01330 -0.02375 -0.03715 3.11446 D9 -3.13154 -0.00045 -0.01330 -0.02380 -0.03722 3.11443 D10 0.05551 -0.00072 -0.00584 -0.03811 -0.04393 0.01158 D11 -0.71211 0.00027 -0.07058 0.00601 -0.06372 -0.77583 D12 1.44016 -0.00031 -0.07451 -0.00308 -0.07739 1.36276 D13 -2.82222 -0.00009 -0.06886 -0.00680 -0.07491 -2.89713 D14 -2.89241 0.00088 -0.06887 0.03384 -0.03445 -2.92686 D15 -0.74013 0.00030 -0.07281 0.02474 -0.04813 -0.78826 D16 1.28067 0.00052 -0.06715 0.02102 -0.04565 1.23502 D17 1.36726 0.00053 -0.07242 0.03776 -0.03447 1.33279 D18 -2.76365 -0.00004 -0.07635 0.02866 -0.04815 -2.81180 D19 -0.74285 0.00018 -0.07070 0.02495 -0.04566 -0.78851 D20 0.94303 -0.00047 0.08891 -0.00766 0.08075 1.02378 D21 3.03269 0.00070 0.08659 0.01726 0.10335 3.13605 D22 -1.21777 0.00042 0.09365 0.00867 0.10248 -1.11529 D23 -1.21777 0.00043 0.09366 0.00873 0.10256 -1.11521 D24 0.87190 0.00159 0.09134 0.03365 0.12516 0.99706 D25 2.90462 0.00132 0.09840 0.02505 0.12429 3.02891 D26 3.03255 0.00070 0.08660 0.01739 0.10348 3.13603 D27 -1.16097 0.00187 0.08428 0.04231 0.12608 -1.03489 D28 0.87176 0.00160 0.09133 0.03371 0.12521 0.99697 D29 -0.70994 0.00026 -0.07046 0.00580 -0.06381 -0.77375 D30 1.36949 0.00053 -0.07227 0.03761 -0.03448 1.33501 D31 -2.89022 0.00087 -0.06874 0.03367 -0.03449 -2.92471 D32 -2.82017 -0.00009 -0.06873 -0.00692 -0.07490 -2.89507 D33 -0.74075 0.00018 -0.07055 0.02489 -0.04557 -0.78631 D34 1.28273 0.00052 -0.06701 0.02095 -0.04558 1.23716 D35 1.44229 -0.00031 -0.07437 -0.00320 -0.07737 1.36492 D36 -2.76147 -0.00004 -0.07619 0.02861 -0.04804 -2.80951 D37 -0.73799 0.00030 -0.07265 0.02467 -0.04805 -0.78604 D38 0.26229 0.00019 0.03738 0.00421 0.04139 0.30367 D39 -2.92195 0.00045 0.03035 0.01759 0.04762 -2.87433 D40 -1.83198 -0.00050 0.03935 -0.02414 0.01554 -1.81644 D41 1.26697 -0.00023 0.03232 -0.01076 0.02177 1.28874 D42 2.42933 0.00050 0.03602 -0.01311 0.02304 2.45236 D43 -0.75491 0.00076 0.02900 0.00027 0.02927 -0.72564 Item Value Threshold Converged? Maximum Force 0.009875 0.000450 NO RMS Force 0.002392 0.000300 NO Maximum Displacement 0.163731 0.001800 NO RMS Displacement 0.039122 0.001200 NO Predicted change in Energy=-1.517955D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.123235 0.583691 -0.084326 2 6 0 -0.628547 0.513655 -0.229508 3 6 0 0.078993 1.787601 0.252490 4 6 0 -0.642597 3.037981 -0.253444 5 6 0 -2.100064 3.062351 0.227318 6 6 0 -2.786512 1.732563 0.083883 7 1 0 -2.640756 -0.369534 -0.160916 8 1 0 -0.235055 -0.363447 0.316975 9 1 0 0.138864 1.799606 1.356187 10 1 0 -0.123763 3.949826 0.107153 11 1 0 -2.132755 3.360637 1.302993 12 1 0 -3.870707 1.760843 0.161794 13 1 0 -2.662711 3.840555 -0.320990 14 1 0 -0.601329 3.084321 -1.357098 15 1 0 1.128372 1.781036 -0.107296 16 1 0 -0.387666 0.337984 -1.305718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503355 0.000000 3 C 2.532322 1.534886 0.000000 4 C 2.871312 2.524479 1.529743 0.000000 5 C 2.498283 2.978238 2.524661 1.534906 0.000000 6 C 1.337212 2.498152 2.870988 2.532642 1.503370 7 H 1.087350 2.198570 3.495879 3.951248 3.495842 8 H 2.150195 1.105797 2.174808 3.472921 3.901588 9 H 2.944593 2.181059 1.105385 2.176044 2.807431 10 H 3.919875 3.489329 2.176568 1.109361 2.169750 11 H 3.104219 3.566021 2.910297 2.178801 1.116745 12 H 2.121302 3.495740 3.950832 3.496312 2.198498 13 H 3.309715 3.900572 3.472815 2.174753 1.105810 14 H 3.192068 2.807227 2.176028 1.105396 2.181069 15 H 3.465128 2.169782 1.109363 2.176603 3.489489 16 H 2.136439 1.116742 2.178801 2.908996 3.564363 6 7 8 9 10 6 C 0.000000 7 H 2.121316 0.000000 8 H 3.310215 2.452716 0.000000 9 H 3.190780 3.838367 2.428699 0.000000 10 H 3.465116 5.006394 4.319807 2.500500 0.000000 11 H 2.136411 4.039217 4.294450 2.756791 2.411063 12 H 1.087359 2.481014 4.213628 4.183867 4.339841 13 H 2.150088 4.213188 4.896340 3.850613 2.577112 14 H 2.945963 4.185598 3.850166 3.091972 1.766691 15 H 3.919848 4.339833 2.576382 1.766707 2.513460 16 H 3.103273 2.624417 1.774381 3.082096 3.887320 11 12 13 14 15 11 H 0.000000 12 H 2.623386 0.000000 13 H 1.774400 2.453067 0.000000 14 H 3.081833 3.840242 2.427902 0.000000 15 H 3.888316 5.006357 4.319676 2.500484 0.000000 16 H 4.357424 4.038527 4.291099 2.755116 2.411843 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 0.668532 1.313192 0.032713 2 6 0 1.484651 0.053344 0.115221 3 6 0 0.699712 -1.195913 -0.307983 4 6 0 -0.700825 -1.195568 0.307328 5 6 0 -1.484734 0.054913 -0.114237 6 6 0 -0.667059 1.313860 -0.033119 7 1 0 1.239967 2.237695 0.065691 8 1 0 2.396246 0.150751 -0.503079 9 1 0 0.634401 -1.253565 -1.409930 10 1 0 -1.257677 -2.100482 -0.011618 11 1 0 -1.841264 -0.065577 -1.165659 12 1 0 -1.237487 2.238957 -0.067146 13 1 0 -2.395022 0.153447 0.505830 14 1 0 -0.635536 -1.254679 1.409211 15 1 0 1.255691 -2.101750 0.009871 16 1 0 1.839013 -0.067770 1.167301 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6860274 4.5636338 2.5418421 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 146.4043182147 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex1\PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000003 -0.001210 0.000027 Ang= -0.14 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) = -0.595324240288E-02 A.U. after 11 cycles NFock= 10 Conv=0.25D-08 -V/T= 0.9997 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 0.001667883 0.001457010 -0.001839237 2 6 -0.002017725 -0.001617840 -0.001947670 3 6 0.004271326 -0.001708145 -0.002168918 4 6 0.000648452 0.004551005 0.002163568 5 6 -0.002408965 -0.000943999 0.001956329 6 6 0.002098786 0.000725406 0.001832087 7 1 0.000168264 -0.000389143 0.000037873 8 1 0.000280724 -0.000644063 0.000403263 9 1 -0.001274594 -0.000137938 0.000347678 10 1 0.000050144 -0.001114841 -0.000798189 11 1 -0.000242723 -0.000865242 -0.002640825 12 1 -0.000253976 0.000339452 -0.000039692 13 1 -0.000418813 0.000568444 -0.000400570 14 1 -0.000756793 -0.001036773 -0.000343493 15 1 -0.000944912 0.000602017 0.000797236 16 1 -0.000867076 0.000214652 0.002640559 ------------------------------------------------------------------- Cartesian Forces: Max 0.004551005 RMS 0.001539691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002767707 RMS 0.000715379 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -1.58D-03 DEPred=-1.52D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.40D-01 DXNew= 4.5142D+00 1.3200D+00 Trust test= 1.04D+00 RLast= 4.40D-01 DXMaxT set to 2.68D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00197 0.01703 0.01816 0.01943 0.02088 Eigenvalues --- 0.03054 0.04339 0.05206 0.05561 0.06142 Eigenvalues --- 0.06409 0.06808 0.06864 0.08258 0.08995 Eigenvalues --- 0.09011 0.09960 0.10143 0.10301 0.11653 Eigenvalues --- 0.12641 0.15992 0.16095 0.18810 0.18867 Eigenvalues --- 0.21980 0.29128 0.33726 0.33900 0.37199 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37297 Eigenvalues --- 0.37432 0.38040 0.40182 0.44901 0.44919 Eigenvalues --- 0.53606 0.70974 RFO step: Lambda=-2.04817301D-04 EMin= 1.97070043D-03 Quartic linear search produced a step of 0.20788. Iteration 1 RMS(Cart)= 0.00820311 RMS(Int)= 0.00008870 Iteration 2 RMS(Cart)= 0.00006413 RMS(Int)= 0.00005767 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84093 -0.00193 -0.00052 -0.00410 -0.00460 2.83633 R2 2.52697 -0.00002 0.00079 -0.00104 -0.00021 2.52676 R3 2.05479 0.00026 -0.00056 0.00121 0.00065 2.05545 R4 2.90051 0.00115 0.00136 0.00174 0.00309 2.90360 R5 2.08965 0.00081 0.00771 -0.00170 0.00601 2.09566 R6 2.11034 -0.00277 -0.00625 -0.00456 -0.01081 2.09953 R7 2.89079 0.00230 0.00208 0.00461 0.00663 2.89742 R8 2.08887 0.00028 0.00119 0.00022 0.00141 2.09028 R9 2.09639 -0.00116 0.00035 -0.00377 -0.00342 2.09297 R10 2.90055 0.00115 0.00136 0.00173 0.00308 2.90363 R11 2.09639 -0.00115 0.00035 -0.00376 -0.00341 2.09298 R12 2.08890 0.00027 0.00118 0.00021 0.00139 2.09028 R13 2.84096 -0.00194 -0.00053 -0.00411 -0.00462 2.83634 R14 2.11034 -0.00277 -0.00625 -0.00457 -0.01082 2.09952 R15 2.08968 0.00081 0.00771 -0.00169 0.00602 2.09570 R16 2.05481 0.00026 -0.00055 0.00121 0.00066 2.05547 A1 2.14758 0.00092 0.00021 0.00429 0.00439 2.15196 A2 2.01038 -0.00079 0.00022 -0.00385 -0.00362 2.00676 A3 2.12464 -0.00012 -0.00038 -0.00002 -0.00039 2.12425 A4 1.97069 -0.00057 -0.00369 -0.00108 -0.00491 1.96578 A5 1.92093 0.00033 -0.00323 0.00337 0.00019 1.92112 A6 1.89110 -0.00020 0.00476 -0.00344 0.00135 1.89245 A7 1.91677 0.00024 0.00107 0.00020 0.00122 1.91799 A8 1.91109 0.00033 0.00349 0.00017 0.00371 1.91480 A9 1.84911 -0.00011 -0.00214 0.00085 -0.00130 1.84781 A10 1.93598 -0.00007 -0.00454 0.00489 0.00008 1.93606 A11 1.92573 -0.00030 -0.00177 -0.00658 -0.00832 1.91741 A12 1.90635 0.00051 0.00544 0.00488 0.01039 1.91674 A13 1.92506 -0.00038 0.00125 -0.00796 -0.00676 1.91830 A14 1.92173 0.00006 0.00126 0.00085 0.00220 1.92393 A15 1.84695 0.00021 -0.00138 0.00396 0.00259 1.84953 A16 1.93617 -0.00007 -0.00455 0.00485 0.00005 1.93621 A17 1.92169 0.00006 0.00126 0.00084 0.00218 1.92387 A18 1.92502 -0.00038 0.00127 -0.00794 -0.00672 1.91830 A19 1.90628 0.00051 0.00542 0.00488 0.01038 1.91666 A20 1.92571 -0.00030 -0.00176 -0.00657 -0.00830 1.91741 A21 1.84691 0.00021 -0.00137 0.00396 0.00259 1.84950 A22 1.97104 -0.00057 -0.00369 -0.00111 -0.00494 1.96610 A23 1.91106 0.00033 0.00348 0.00018 0.00372 1.91478 A24 1.91666 0.00024 0.00106 0.00020 0.00122 1.91787 A25 1.89104 -0.00020 0.00477 -0.00342 0.00139 1.89243 A26 1.92075 0.00033 -0.00323 0.00336 0.00018 1.92093 A27 1.84912 -0.00011 -0.00213 0.00084 -0.00130 1.84781 A28 2.14775 0.00092 0.00022 0.00427 0.00438 2.15213 A29 2.12460 -0.00012 -0.00039 -0.00002 -0.00039 2.12421 A30 2.01024 -0.00079 0.00022 -0.00383 -0.00361 2.00663 D1 0.30586 -0.00033 0.00858 -0.01951 -0.01093 0.29493 D2 2.45458 -0.00018 0.00478 -0.01752 -0.01269 2.44189 D3 -1.81410 -0.00024 0.00322 -0.01663 -0.01338 -1.82748 D4 -2.87212 -0.00009 0.00989 -0.00634 0.00354 -2.86858 D5 -0.72340 0.00007 0.00609 -0.00435 0.00178 -0.72162 D6 1.29110 0.00000 0.00453 -0.00345 0.00109 1.29219 D7 -0.06588 0.00027 -0.00633 0.02198 0.01568 -0.05020 D8 3.11446 0.00002 -0.00772 0.00807 0.00037 3.11482 D9 3.11443 0.00002 -0.00774 0.00803 0.00031 3.11474 D10 0.01158 -0.00023 -0.00913 -0.00588 -0.01500 -0.00342 D11 -0.77583 0.00068 -0.01325 0.01529 0.00210 -0.77373 D12 1.36276 -0.00007 -0.01609 0.00398 -0.01206 1.35070 D13 -2.89713 0.00031 -0.01557 0.00786 -0.00768 -2.90481 D14 -2.92686 0.00047 -0.00716 0.01155 0.00442 -2.92244 D15 -0.78826 -0.00027 -0.01001 0.00023 -0.00974 -0.79801 D16 1.23502 0.00011 -0.00949 0.00411 -0.00536 1.22967 D17 1.33279 0.00028 -0.00717 0.01032 0.00315 1.33594 D18 -2.81180 -0.00047 -0.01001 -0.00100 -0.01101 -2.82281 D19 -0.78851 -0.00009 -0.00949 0.00288 -0.00662 -0.79514 D20 1.02378 -0.00063 0.01679 -0.01208 0.00470 1.02848 D21 3.13605 -0.00001 0.02149 -0.00220 0.01928 -3.12786 D22 -1.11529 0.00006 0.02130 -0.00157 0.01974 -1.09554 D23 -1.11521 0.00006 0.02132 -0.00156 0.01977 -1.09544 D24 0.99706 0.00069 0.02602 0.00832 0.03435 1.03141 D25 3.02891 0.00075 0.02584 0.00894 0.03482 3.06373 D26 3.13603 -0.00001 0.02151 -0.00217 0.01933 -3.12783 D27 -1.03489 0.00062 0.02621 0.00771 0.03390 -1.00099 D28 0.99697 0.00069 0.02603 0.00833 0.03437 1.03134 D29 -0.77375 0.00067 -0.01326 0.01513 0.00191 -0.77183 D30 1.33501 0.00027 -0.00717 0.01017 0.00301 1.33802 D31 -2.92471 0.00046 -0.00717 0.01140 0.00426 -2.92044 D32 -2.89507 0.00031 -0.01557 0.00772 -0.00781 -2.90288 D33 -0.78631 -0.00009 -0.00947 0.00276 -0.00672 -0.79303 D34 1.23716 0.00010 -0.00947 0.00399 -0.00546 1.23169 D35 1.36492 -0.00007 -0.01608 0.00382 -0.01221 1.35271 D36 -2.80951 -0.00047 -0.00999 -0.00113 -0.01112 -2.82063 D37 -0.78604 -0.00028 -0.00999 0.00009 -0.00986 -0.79590 D38 0.30367 -0.00033 0.00860 -0.01933 -0.01073 0.29294 D39 -2.87433 -0.00009 0.00990 -0.00620 0.00369 -2.87064 D40 -1.81644 -0.00024 0.00323 -0.01646 -0.01320 -1.82964 D41 1.28874 0.00000 0.00453 -0.00332 0.00122 1.28997 D42 2.45236 -0.00017 0.00479 -0.01735 -0.01252 2.43984 D43 -0.72564 0.00007 0.00608 -0.00422 0.00190 -0.72374 Item Value Threshold Converged? Maximum Force 0.002768 0.000450 NO RMS Force 0.000715 0.000300 NO Maximum Displacement 0.031695 0.001800 NO RMS Displacement 0.008202 0.001200 NO Predicted change in Energy=-1.524510D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118303 0.587630 -0.091043 2 6 0 -0.626241 0.511437 -0.234935 3 6 0 0.080525 1.786032 0.251670 4 6 0 -0.643214 3.040102 -0.252671 5 6 0 -2.100816 3.065440 0.232817 6 6 0 -2.780634 1.734886 0.090519 7 1 0 -2.636308 -0.365817 -0.166476 8 1 0 -0.235462 -0.369568 0.313658 9 1 0 0.122092 1.793992 1.356988 10 1 0 -0.116544 3.951166 0.092674 11 1 0 -2.134362 3.364379 1.302338 12 1 0 -3.865273 1.762861 0.167215 13 1 0 -2.668230 3.843321 -0.317467 14 1 0 -0.614670 3.072627 -1.357955 15 1 0 1.133123 1.786627 -0.092873 16 1 0 -0.385150 0.334552 -1.304961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500920 0.000000 3 C 2.527541 1.536521 0.000000 4 C 2.866467 2.528785 1.533249 0.000000 5 C 2.498947 2.985984 2.528931 1.536537 0.000000 6 C 1.337103 2.498832 2.866151 2.527832 1.500925 7 H 1.087695 2.194227 3.490915 3.947169 3.495671 8 H 2.150604 1.108977 2.179519 3.480351 3.909650 9 H 2.927708 2.176964 1.106128 2.174739 2.796723 10 H 3.918439 3.492686 2.179890 1.107557 2.177496 11 H 3.106783 3.574481 2.915614 2.178699 1.111019 12 H 2.121266 3.495585 3.946770 3.491320 2.194156 13 H 3.309564 3.908707 3.480232 2.179461 1.108995 14 H 3.168783 2.796606 2.174745 1.106130 2.176979 15 H 3.465453 2.177534 1.107552 2.179933 3.492821 16 H 2.131071 1.111021 2.178703 2.914431 3.572957 6 7 8 9 10 6 C 0.000000 7 H 2.121280 0.000000 8 H 3.310048 2.448387 0.000000 9 H 3.167532 3.820274 2.428452 0.000000 10 H 3.465441 5.005269 4.328015 2.511739 0.000000 11 H 2.131061 4.040263 4.304145 2.749670 2.424705 12 H 1.087707 2.480520 4.212389 4.161203 4.341337 13 H 2.150485 4.211967 4.905621 3.845705 2.586687 14 H 2.928998 4.162876 3.845360 3.090088 1.767564 15 H 3.918393 4.341318 2.586015 1.767579 2.506256 16 H 3.105904 2.618086 1.771473 3.077862 3.886570 11 12 13 14 15 11 H 0.000000 12 H 2.617139 0.000000 13 H 1.771487 2.448702 0.000000 14 H 3.077618 3.822047 2.427693 0.000000 15 H 3.887463 5.005214 4.327900 2.511774 0.000000 16 H 4.363209 4.039631 4.301053 2.748189 2.425454 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 0.668169 1.308640 0.037620 2 6 0 1.488460 0.054170 0.116281 3 6 0 0.701083 -1.194769 -0.309261 4 6 0 -0.702134 -1.194446 0.308666 5 6 0 -1.488523 0.055642 -0.115384 6 6 0 -0.666795 1.309255 -0.037985 7 1 0 1.239522 2.233692 0.067863 8 1 0 2.400192 0.155902 -0.506797 9 1 0 0.626981 -1.234555 -1.412186 10 1 0 -1.254044 -2.105781 0.006102 11 1 0 -1.848449 -0.064456 -1.159604 12 1 0 -1.237206 2.234869 -0.069237 13 1 0 -2.399037 0.158441 0.509329 14 1 0 -0.628079 -1.235620 1.411546 15 1 0 1.252174 -2.106949 -0.007765 16 1 0 1.846387 -0.066498 1.161123 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7038230 4.5477907 2.5427963 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 146.4212503880 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex1\PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000475 -0.000016 Ang= 0.05 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) = -0.613908599945E-02 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 0.9997 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 0.000171999 0.000585481 -0.000365410 2 6 -0.000124661 -0.000861772 0.000323500 3 6 0.002026287 -0.000589088 -0.000923240 4 6 0.000499214 0.002048816 0.000922792 5 6 -0.000808356 0.000320558 -0.000324601 6 6 0.000592279 -0.000141565 0.000365892 7 1 -0.000177051 -0.000269554 -0.000265670 8 1 -0.000103466 0.000680539 -0.000124581 9 1 -0.000657171 -0.000023385 0.000247902 10 1 -0.000292450 -0.000915990 -0.000251706 11 1 -0.000050940 0.000026352 -0.000104582 12 1 -0.000321659 -0.000018910 0.000262189 13 1 0.000536909 -0.000425237 0.000130551 14 1 -0.000348707 -0.000561364 -0.000245945 15 1 -0.000942343 0.000206047 0.000248455 16 1 0.000000118 -0.000060928 0.000104452 ------------------------------------------------------------------- Cartesian Forces: Max 0.002048816 RMS 0.000606585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000972766 RMS 0.000222395 Search for a local minimum. Step number 11 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 9 10 11 DE= -1.86D-04 DEPred=-1.52D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 9.90D-02 DXNew= 4.5142D+00 2.9707D-01 Trust test= 1.22D+00 RLast= 9.90D-02 DXMaxT set to 2.68D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.01485 0.01702 0.01948 0.02086 Eigenvalues --- 0.03109 0.04329 0.05228 0.05393 0.06159 Eigenvalues --- 0.06343 0.06678 0.06810 0.08283 0.08951 Eigenvalues --- 0.08991 0.09929 0.10114 0.10365 0.11557 Eigenvalues --- 0.12630 0.15997 0.16126 0.18823 0.18903 Eigenvalues --- 0.21978 0.31236 0.33726 0.33991 0.36659 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37280 Eigenvalues --- 0.37438 0.37516 0.42259 0.44902 0.45091 Eigenvalues --- 0.53591 0.70981 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.21290305D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29394 -0.29394 Iteration 1 RMS(Cart)= 0.00680667 RMS(Int)= 0.00003778 Iteration 2 RMS(Cart)= 0.00003603 RMS(Int)= 0.00001084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83633 -0.00008 -0.00135 0.00069 -0.00066 2.83567 R2 2.52676 -0.00008 -0.00006 0.00009 0.00002 2.52678 R3 2.05545 0.00034 0.00019 0.00099 0.00118 2.05663 R4 2.90360 0.00008 0.00091 -0.00008 0.00083 2.90444 R5 2.09566 -0.00064 0.00177 -0.00259 -0.00082 2.09484 R6 2.09953 -0.00009 -0.00318 0.00115 -0.00203 2.09750 R7 2.89742 0.00039 0.00195 0.00005 0.00200 2.89942 R8 2.09028 0.00022 0.00041 0.00061 0.00102 2.09130 R9 2.09297 -0.00097 -0.00101 -0.00258 -0.00358 2.08939 R10 2.90363 0.00008 0.00091 -0.00008 0.00083 2.90446 R11 2.09298 -0.00097 -0.00100 -0.00258 -0.00358 2.08940 R12 2.09028 0.00022 0.00041 0.00060 0.00101 2.09129 R13 2.83634 -0.00008 -0.00136 0.00069 -0.00067 2.83567 R14 2.09952 -0.00009 -0.00318 0.00115 -0.00203 2.09749 R15 2.09570 -0.00064 0.00177 -0.00258 -0.00081 2.09488 R16 2.05547 0.00034 0.00019 0.00099 0.00118 2.05665 A1 2.15196 0.00012 0.00129 -0.00013 0.00114 2.15310 A2 2.00676 -0.00007 -0.00106 0.00037 -0.00070 2.00605 A3 2.12425 -0.00006 -0.00012 -0.00022 -0.00035 2.12390 A4 1.96578 -0.00007 -0.00144 -0.00095 -0.00240 1.96338 A5 1.92112 0.00015 0.00006 0.00120 0.00125 1.92237 A6 1.89245 0.00001 0.00040 0.00059 0.00099 1.89344 A7 1.91799 -0.00012 0.00036 -0.00161 -0.00125 1.91673 A8 1.91480 0.00001 0.00109 -0.00006 0.00104 1.91584 A9 1.84781 0.00004 -0.00038 0.00098 0.00059 1.84840 A10 1.93606 0.00003 0.00002 -0.00193 -0.00193 1.93413 A11 1.91741 -0.00010 -0.00245 -0.00115 -0.00363 1.91378 A12 1.91674 0.00010 0.00305 0.00153 0.00458 1.92132 A13 1.91830 -0.00019 -0.00199 -0.00196 -0.00397 1.91432 A14 1.92393 -0.00004 0.00065 0.00049 0.00113 1.92506 A15 1.84953 0.00020 0.00076 0.00325 0.00402 1.85356 A16 1.93621 0.00003 0.00001 -0.00194 -0.00195 1.93427 A17 1.92387 -0.00004 0.00064 0.00049 0.00112 1.92499 A18 1.91830 -0.00019 -0.00198 -0.00196 -0.00397 1.91434 A19 1.91666 0.00010 0.00305 0.00154 0.00459 1.92125 A20 1.91741 -0.00010 -0.00244 -0.00115 -0.00362 1.91379 A21 1.84950 0.00020 0.00076 0.00325 0.00403 1.85353 A22 1.96610 -0.00007 -0.00145 -0.00096 -0.00243 1.96368 A23 1.91478 0.00001 0.00109 -0.00006 0.00105 1.91583 A24 1.91787 -0.00012 0.00036 -0.00160 -0.00125 1.91663 A25 1.89243 0.00001 0.00041 0.00059 0.00101 1.89344 A26 1.92093 0.00015 0.00005 0.00121 0.00126 1.92219 A27 1.84781 0.00004 -0.00038 0.00097 0.00058 1.84839 A28 2.15213 0.00012 0.00129 -0.00014 0.00112 2.15325 A29 2.12421 -0.00006 -0.00012 -0.00023 -0.00035 2.12386 A30 2.00663 -0.00006 -0.00106 0.00038 -0.00069 2.00594 D1 0.29493 -0.00012 -0.00321 -0.00325 -0.00646 0.28847 D2 2.44189 -0.00022 -0.00373 -0.00512 -0.00885 2.43304 D3 -1.82748 -0.00009 -0.00393 -0.00297 -0.00690 -1.83439 D4 -2.86858 -0.00008 0.00104 -0.00256 -0.00151 -2.87009 D5 -0.72162 -0.00018 0.00052 -0.00443 -0.00390 -0.72552 D6 1.29219 -0.00005 0.00032 -0.00228 -0.00195 1.29024 D7 -0.05020 0.00013 0.00461 0.00710 0.01174 -0.03846 D8 3.11482 0.00009 0.00011 0.00632 0.00644 3.12127 D9 3.11474 0.00009 0.00009 0.00636 0.00646 3.12121 D10 -0.00342 0.00005 -0.00441 0.00557 0.00117 -0.00225 D11 -0.77373 0.00016 0.00062 -0.00378 -0.00317 -0.77690 D12 1.35070 -0.00012 -0.00355 -0.00830 -0.01184 1.33886 D13 -2.90481 0.00012 -0.00226 -0.00415 -0.00641 -2.91122 D14 -2.92244 0.00011 0.00130 -0.00348 -0.00218 -2.92462 D15 -0.79801 -0.00018 -0.00286 -0.00800 -0.01085 -0.80886 D16 1.22967 0.00007 -0.00157 -0.00385 -0.00543 1.22424 D17 1.33594 0.00013 0.00093 -0.00370 -0.00278 1.33316 D18 -2.82281 -0.00015 -0.00324 -0.00822 -0.01145 -2.83426 D19 -0.79514 0.00009 -0.00195 -0.00407 -0.00603 -0.80116 D20 1.02848 -0.00013 0.00138 0.00737 0.00875 1.03723 D21 -3.12786 -0.00001 0.00567 0.00834 0.01401 -3.11386 D22 -1.09554 0.00011 0.00580 0.01142 0.01722 -1.07832 D23 -1.09544 0.00011 0.00581 0.01141 0.01722 -1.07822 D24 1.03141 0.00023 0.01010 0.01238 0.02248 1.05388 D25 3.06373 0.00034 0.01023 0.01547 0.02569 3.08941 D26 -3.12783 -0.00001 0.00568 0.00833 0.01402 -3.11381 D27 -1.00099 0.00011 0.00997 0.00930 0.01927 -0.98171 D28 1.03134 0.00023 0.01010 0.01238 0.02248 1.05382 D29 -0.77183 0.00016 0.00056 -0.00389 -0.00333 -0.77516 D30 1.33802 0.00013 0.00088 -0.00381 -0.00293 1.33508 D31 -2.92044 0.00011 0.00125 -0.00360 -0.00234 -2.92279 D32 -2.90288 0.00012 -0.00230 -0.00426 -0.00656 -2.90944 D33 -0.79303 0.00009 -0.00198 -0.00418 -0.00617 -0.79920 D34 1.23169 0.00006 -0.00161 -0.00396 -0.00558 1.22612 D35 1.35271 -0.00012 -0.00359 -0.00841 -0.01199 1.34071 D36 -2.82063 -0.00016 -0.00327 -0.00834 -0.01160 -2.83223 D37 -0.79590 -0.00018 -0.00290 -0.00812 -0.01101 -0.80691 D38 0.29294 -0.00012 -0.00315 -0.00314 -0.00629 0.28666 D39 -2.87064 -0.00008 0.00108 -0.00242 -0.00132 -2.87195 D40 -1.82964 -0.00009 -0.00388 -0.00286 -0.00673 -1.83637 D41 1.28997 -0.00005 0.00036 -0.00213 -0.00177 1.28820 D42 2.43984 -0.00022 -0.00368 -0.00500 -0.00868 2.43116 D43 -0.72374 -0.00018 0.00056 -0.00428 -0.00372 -0.72745 Item Value Threshold Converged? Maximum Force 0.000973 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.029121 0.001800 NO RMS Displacement 0.006810 0.001200 NO Predicted change in Energy=-2.797407D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.116379 0.589477 -0.095593 2 6 0 -0.624595 0.511641 -0.237833 3 6 0 0.080216 1.786000 0.253595 4 6 0 -0.643423 3.039854 -0.254630 5 6 0 -2.099810 3.066751 0.235786 6 6 0 -2.778079 1.735644 0.095013 7 1 0 -2.635323 -0.363812 -0.175487 8 1 0 -0.234245 -0.369092 0.310625 9 1 0 0.106682 1.793597 1.359921 10 1 0 -0.113333 3.950655 0.079940 11 1 0 -2.130721 3.366257 1.304108 12 1 0 -3.863052 1.762735 0.176059 13 1 0 -2.667230 3.844206 -0.314226 14 1 0 -0.622816 3.059453 -1.360929 15 1 0 1.134267 1.789676 -0.080226 16 1 0 -0.381626 0.336625 -1.306626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500570 0.000000 3 C 2.525595 1.536962 0.000000 4 C 2.863432 2.528339 1.534307 0.000000 5 C 2.499395 2.988170 2.528469 1.536976 0.000000 6 C 1.337115 2.499292 2.863133 2.525860 1.500571 7 H 1.088322 2.193931 3.489979 3.944473 3.496381 8 H 2.150882 1.108544 2.178660 3.479634 3.910365 9 H 2.917264 2.175086 1.106668 2.173152 2.784458 10 H 3.916698 3.491302 2.180218 1.105663 2.179831 11 H 3.109643 3.576987 2.913595 2.179051 1.109943 12 H 2.121603 3.496305 3.944099 3.490349 2.193866 13 H 3.308247 3.909499 3.479525 2.178607 1.108564 14 H 3.151601 2.784366 2.173161 1.106665 2.175100 15 H 3.465171 2.179864 1.105655 2.180262 3.491423 16 H 2.130704 1.109947 2.179054 2.912504 3.575581 6 7 8 9 10 6 C 0.000000 7 H 2.121618 0.000000 8 H 3.308699 2.449797 0.000000 9 H 3.150427 3.811887 2.427855 0.000000 10 H 3.465165 5.004028 4.327592 2.517868 0.000000 11 H 2.130700 4.044408 4.305400 2.735387 2.431041 12 H 1.088333 2.480545 4.210824 4.142616 4.342421 13 H 2.150767 4.210425 4.905276 3.834365 2.586327 14 H 2.918458 4.144177 3.834059 3.088299 1.769158 15 H 3.916641 4.342395 2.585705 1.769173 2.500398 16 H 3.108831 2.617105 1.770666 3.077611 3.880176 11 12 13 14 15 11 H 0.000000 12 H 2.616247 0.000000 13 H 1.770673 2.450079 0.000000 14 H 3.077391 3.813520 2.427149 0.000000 15 H 3.880997 5.003959 4.327497 2.517911 0.000000 16 H 4.365082 4.043819 4.302554 2.734030 2.431737 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 0.667923 1.306908 0.040922 2 6 0 1.489558 0.053534 0.116278 3 6 0 0.700260 -1.193627 -0.312498 4 6 0 -0.701224 -1.193336 0.311953 5 6 0 -1.489613 0.054886 -0.115458 6 6 0 -0.666664 1.307468 -0.041256 7 1 0 1.239054 2.232717 0.074565 8 1 0 2.399660 0.155533 -0.508366 9 1 0 0.616769 -1.220162 -1.415693 10 1 0 -1.250867 -2.107528 0.021030 11 1 0 -1.850604 -0.067800 -1.157862 12 1 0 -1.236929 2.233791 -0.075812 13 1 0 -2.398596 0.157873 0.510688 14 1 0 -0.617776 -1.221165 1.415116 15 1 0 1.249151 -2.108579 -0.022575 16 1 0 1.848703 -0.069672 1.159263 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7112404 4.5443439 2.5457434 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 146.4518385798 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex1\PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000549 -0.000020 Ang= 0.06 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) = -0.617394819099E-02 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 0.9997 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 -0.000238402 0.000128060 0.000091518 2 6 0.000196065 -0.000299080 0.000419023 3 6 0.000707572 -0.000121349 -0.000225958 4 6 0.000247451 0.000674509 0.000228283 5 6 -0.000161291 0.000320435 -0.000421814 6 6 -0.000010550 -0.000271333 -0.000091141 7 1 -0.000090375 -0.000015328 -0.000220646 8 1 -0.000141860 0.000426477 -0.000057379 9 1 -0.000173969 -0.000048905 0.000139153 10 1 -0.000181238 -0.000345024 -0.000017957 11 1 -0.000036087 0.000204801 0.000345764 12 1 -0.000057939 -0.000070648 0.000217654 13 1 0.000298732 -0.000332659 0.000063074 14 1 -0.000129465 -0.000130346 -0.000139084 15 1 -0.000390572 0.000017254 0.000014385 16 1 0.000161928 -0.000136864 -0.000344875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000707572 RMS 0.000256886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000417500 RMS 0.000123351 Search for a local minimum. Step number 12 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 9 10 11 12 DE= -3.49D-05 DEPred=-2.80D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 7.05D-02 DXNew= 4.5142D+00 2.1139D-01 Trust test= 1.25D+00 RLast= 7.05D-02 DXMaxT set to 2.68D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01031 0.01702 0.01941 0.02086 Eigenvalues --- 0.03034 0.04335 0.05242 0.05508 0.06125 Eigenvalues --- 0.06175 0.06582 0.06815 0.08265 0.08967 Eigenvalues --- 0.08990 0.09908 0.10091 0.10280 0.11566 Eigenvalues --- 0.12614 0.15998 0.16152 0.18813 0.19003 Eigenvalues --- 0.21978 0.31637 0.33326 0.33726 0.34754 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37301 Eigenvalues --- 0.37434 0.37715 0.42738 0.44903 0.45097 Eigenvalues --- 0.53715 0.70950 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-3.35104940D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.39077 -0.43427 0.04349 Iteration 1 RMS(Cart)= 0.00404290 RMS(Int)= 0.00001046 Iteration 2 RMS(Cart)= 0.00001106 RMS(Int)= 0.00000422 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83567 0.00027 -0.00006 0.00004 -0.00002 2.83565 R2 2.52678 -0.00010 0.00002 -0.00037 -0.00035 2.52643 R3 2.05663 0.00007 0.00043 0.00015 0.00058 2.05721 R4 2.90444 0.00002 0.00019 0.00036 0.00055 2.90499 R5 2.09484 -0.00042 -0.00058 -0.00007 -0.00065 2.09420 R6 2.09750 0.00039 -0.00032 0.00029 -0.00003 2.09746 R7 2.89942 0.00015 0.00049 0.00096 0.00145 2.90087 R8 2.09130 0.00013 0.00034 0.00058 0.00092 2.09222 R9 2.08939 -0.00038 -0.00125 -0.00083 -0.00208 2.08730 R10 2.90446 0.00002 0.00019 0.00036 0.00055 2.90501 R11 2.08940 -0.00038 -0.00125 -0.00083 -0.00208 2.08732 R12 2.09129 0.00013 0.00033 0.00058 0.00092 2.09221 R13 2.83567 0.00027 -0.00006 0.00004 -0.00002 2.83565 R14 2.09749 0.00039 -0.00032 0.00029 -0.00004 2.09745 R15 2.09488 -0.00042 -0.00058 -0.00007 -0.00065 2.09423 R16 2.05665 0.00007 0.00043 0.00015 0.00058 2.05723 A1 2.15310 -0.00001 0.00025 0.00075 0.00099 2.15409 A2 2.00605 0.00005 -0.00012 -0.00023 -0.00034 2.00571 A3 2.12390 -0.00004 -0.00012 -0.00051 -0.00063 2.12328 A4 1.96338 0.00002 -0.00073 0.00135 0.00061 1.96398 A5 1.92237 0.00001 0.00048 -0.00162 -0.00114 1.92124 A6 1.89344 0.00004 0.00033 0.00119 0.00152 1.89496 A7 1.91673 -0.00007 -0.00054 -0.00136 -0.00190 1.91484 A8 1.91584 -0.00002 0.00025 0.00052 0.00077 1.91661 A9 1.84840 0.00003 0.00029 -0.00012 0.00017 1.84857 A10 1.93413 0.00000 -0.00076 0.00286 0.00209 1.93622 A11 1.91378 -0.00004 -0.00106 -0.00152 -0.00258 1.91120 A12 1.92132 -0.00001 0.00134 -0.00046 0.00089 1.92221 A13 1.91432 -0.00003 -0.00126 -0.00082 -0.00208 1.91224 A14 1.92506 0.00001 0.00035 -0.00099 -0.00064 1.92442 A15 1.85356 0.00008 0.00146 0.00082 0.00228 1.85583 A16 1.93427 0.00000 -0.00076 0.00284 0.00207 1.93633 A17 1.92499 0.00001 0.00034 -0.00099 -0.00064 1.92435 A18 1.91434 -0.00003 -0.00126 -0.00082 -0.00208 1.91226 A19 1.92125 -0.00001 0.00134 -0.00045 0.00090 1.92215 A20 1.91379 -0.00004 -0.00105 -0.00152 -0.00258 1.91121 A21 1.85353 0.00008 0.00146 0.00082 0.00228 1.85581 A22 1.96368 0.00002 -0.00073 0.00132 0.00057 1.96425 A23 1.91583 -0.00002 0.00025 0.00052 0.00077 1.91659 A24 1.91663 -0.00007 -0.00054 -0.00135 -0.00188 1.91474 A25 1.89344 0.00004 0.00033 0.00119 0.00153 1.89496 A26 1.92219 0.00001 0.00049 -0.00161 -0.00112 1.92108 A27 1.84839 0.00002 0.00028 -0.00012 0.00016 1.84855 A28 2.15325 -0.00001 0.00025 0.00074 0.00097 2.15422 A29 2.12386 -0.00004 -0.00012 -0.00051 -0.00062 2.12324 A30 2.00594 0.00005 -0.00011 -0.00022 -0.00032 2.00562 D1 0.28847 -0.00003 -0.00205 -0.00618 -0.00823 0.28024 D2 2.43304 -0.00010 -0.00291 -0.00817 -0.01108 2.42195 D3 -1.83439 -0.00004 -0.00212 -0.00853 -0.01064 -1.84503 D4 -2.87009 -0.00005 -0.00074 -0.00589 -0.00663 -2.87671 D5 -0.72552 -0.00012 -0.00160 -0.00788 -0.00948 -0.73500 D6 1.29024 -0.00006 -0.00081 -0.00823 -0.00904 1.28120 D7 -0.03846 0.00005 0.00390 0.00531 0.00922 -0.02925 D8 3.12127 0.00007 0.00250 0.00499 0.00749 3.12876 D9 3.12121 0.00007 0.00251 0.00499 0.00750 3.12871 D10 -0.00225 0.00009 0.00111 0.00467 0.00578 0.00353 D11 -0.77690 0.00003 -0.00133 0.00807 0.00675 -0.77015 D12 1.33886 -0.00004 -0.00410 0.00789 0.00379 1.34265 D13 -2.91122 0.00002 -0.00217 0.00772 0.00555 -2.90567 D14 -2.92462 0.00005 -0.00105 0.01021 0.00917 -2.91546 D15 -0.80886 -0.00002 -0.00382 0.01002 0.00621 -0.80265 D16 1.22424 0.00005 -0.00189 0.00986 0.00797 1.23221 D17 1.33316 0.00007 -0.00122 0.01084 0.00962 1.34278 D18 -2.83426 0.00001 -0.00399 0.01066 0.00666 -2.82760 D19 -0.80116 0.00007 -0.00207 0.01049 0.00842 -0.79274 D20 1.03723 -0.00002 0.00321 -0.00929 -0.00608 1.03115 D21 -3.11386 -0.00003 0.00463 -0.00861 -0.00398 -3.11784 D22 -1.07832 0.00006 0.00587 -0.00868 -0.00281 -1.08114 D23 -1.07822 0.00005 0.00587 -0.00869 -0.00282 -1.08104 D24 1.05388 0.00005 0.00729 -0.00801 -0.00072 1.05316 D25 3.08941 0.00013 0.00852 -0.00808 0.00044 3.08986 D26 -3.11381 -0.00003 0.00464 -0.00861 -0.00398 -3.11779 D27 -0.98171 -0.00003 0.00606 -0.00794 -0.00188 -0.98359 D28 1.05382 0.00005 0.00729 -0.00801 -0.00072 1.05310 D29 -0.77516 0.00002 -0.00138 0.00794 0.00656 -0.76861 D30 1.33508 0.00007 -0.00128 0.01070 0.00942 1.34450 D31 -2.92279 0.00005 -0.00110 0.01007 0.00897 -2.91382 D32 -2.90944 0.00002 -0.00222 0.00758 0.00536 -2.90408 D33 -0.79920 0.00007 -0.00212 0.01034 0.00822 -0.79097 D34 1.22612 0.00004 -0.00194 0.00971 0.00777 1.23389 D35 1.34071 -0.00004 -0.00416 0.00774 0.00359 1.34430 D36 -2.83223 0.00000 -0.00405 0.01050 0.00645 -2.82578 D37 -0.80691 -0.00002 -0.00387 0.00987 0.00600 -0.80091 D38 0.28666 -0.00003 -0.00199 -0.00604 -0.00803 0.27863 D39 -2.87195 -0.00005 -0.00068 -0.00574 -0.00641 -2.87837 D40 -1.83637 -0.00004 -0.00206 -0.00838 -0.01043 -1.84680 D41 1.28820 -0.00006 -0.00074 -0.00807 -0.00882 1.27939 D42 2.43116 -0.00010 -0.00285 -0.00803 -0.01088 2.42028 D43 -0.72745 -0.00012 -0.00153 -0.00773 -0.00926 -0.73671 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.014101 0.001800 NO RMS Displacement 0.004042 0.001200 NO Predicted change in Energy=-8.415311D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.116285 0.590086 -0.098197 2 6 0 -0.624368 0.510574 -0.237987 3 6 0 0.081786 1.785445 0.251090 4 6 0 -0.643153 3.041494 -0.252161 5 6 0 -2.100612 3.067471 0.236022 6 6 0 -2.777518 1.735442 0.097544 7 1 0 -2.636331 -0.362533 -0.182948 8 1 0 -0.236596 -0.367436 0.315944 9 1 0 0.108968 1.791507 1.357897 10 1 0 -0.113036 3.949964 0.085062 11 1 0 -2.134674 3.372145 1.302767 12 1 0 -3.862466 1.761259 0.183319 13 1 0 -2.666979 3.841429 -0.319287 14 1 0 -0.623607 3.062433 -1.358941 15 1 0 1.133807 1.790309 -0.085464 16 1 0 -0.378403 0.330079 -1.305164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500560 0.000000 3 C 2.526342 1.537253 0.000000 4 C 2.864128 2.531030 1.535076 0.000000 5 C 2.499877 2.990268 2.531142 1.537265 0.000000 6 C 1.336931 2.499788 2.863860 2.526575 1.500560 7 H 1.088629 2.193933 3.491470 3.945244 3.496779 8 H 2.149789 1.108200 2.177262 3.479775 3.908904 9 H 2.918111 2.173803 1.107157 2.172657 2.787280 10 H 3.916040 3.492166 2.179602 1.104563 2.179917 11 H 3.114947 3.583789 2.921702 2.179855 1.109924 12 H 2.121331 3.496712 3.944909 3.491794 2.193877 13 H 3.305054 3.908129 3.479672 2.177217 1.108220 14 H 3.151200 2.787207 2.172666 1.107150 2.173816 15 H 3.464650 2.179946 1.104554 2.179642 3.492271 16 H 2.131809 1.109929 2.179860 2.920733 3.582538 6 7 8 9 10 6 C 0.000000 7 H 2.121346 0.000000 8 H 3.305462 2.451050 0.000000 9 H 3.150148 3.814546 2.422006 0.000000 10 H 3.464640 5.003647 4.325334 2.515617 0.000000 11 H 2.131809 4.050535 4.308246 2.745066 2.429754 12 H 1.088640 2.479527 4.206646 4.141599 4.342615 13 H 2.149686 4.206285 4.901513 3.836797 2.588031 14 H 2.919176 4.142995 3.836537 3.087576 1.770181 15 H 3.915988 4.342600 2.587469 1.770194 2.499561 16 H 3.114224 2.614827 1.770488 3.076556 3.886736 11 12 13 14 15 11 H 0.000000 12 H 2.614074 0.000000 13 H 1.770491 2.451308 0.000000 14 H 3.076352 3.815996 2.421381 0.000000 15 H 3.887462 5.003582 4.325245 2.515660 0.000000 16 H 4.374924 4.050007 4.305708 2.743861 2.430374 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 0.667640 1.306796 0.042907 2 6 0 1.490715 0.054182 0.114939 3 6 0 0.701490 -1.194440 -0.310753 4 6 0 -0.702357 -1.194174 0.310271 5 6 0 -1.490761 0.055394 -0.114209 6 6 0 -0.666514 1.307296 -0.043207 7 1 0 1.238035 2.233250 0.080935 8 1 0 2.396137 0.157088 -0.515718 9 1 0 0.618603 -1.220846 -1.414487 10 1 0 -1.250424 -2.107253 0.017066 11 1 0 -1.858629 -0.067173 -1.154201 12 1 0 -1.236130 2.234208 -0.082042 13 1 0 -2.395179 0.159182 0.517779 14 1 0 -0.619514 -1.221736 1.413973 15 1 0 1.248884 -2.108199 -0.018444 16 1 0 1.856936 -0.068852 1.155461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7108395 4.5400854 2.5433608 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 146.4326376340 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex1\PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000199 -0.000022 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) = -0.618283900229E-02 A.U. after 9 cycles NFock= 8 Conv=0.91D-08 -V/T= 0.9997 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 -0.000136591 -0.000093835 0.000120075 2 6 0.000207348 0.000068882 0.000206851 3 6 -0.000294085 0.000185316 0.000227018 4 6 0.000013650 -0.000345583 -0.000223779 5 6 0.000162210 0.000147706 -0.000210158 6 6 -0.000152124 -0.000072982 -0.000119682 7 1 0.000000704 0.000055496 -0.000098612 8 1 -0.000071993 0.000161139 -0.000027334 9 1 0.000011405 -0.000000830 -0.000021799 10 1 -0.000017787 0.000045601 0.000058689 11 1 -0.000001781 0.000102708 0.000297499 12 1 0.000048866 -0.000026939 0.000096073 13 1 0.000104341 -0.000140698 0.000032195 14 1 0.000004806 0.000006405 0.000020926 15 1 0.000030308 -0.000036573 -0.000062043 16 1 0.000090724 -0.000055813 -0.000295920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345583 RMS 0.000137639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000314174 RMS 0.000073569 Search for a local minimum. Step number 13 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 9 10 11 12 13 DE= -8.89D-06 DEPred=-8.42D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.85D-02 DXNew= 4.5142D+00 1.4564D-01 Trust test= 1.06D+00 RLast= 4.85D-02 DXMaxT set to 2.68D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00242 0.00818 0.01702 0.01874 0.02084 Eigenvalues --- 0.03159 0.04329 0.05242 0.05820 0.06179 Eigenvalues --- 0.06357 0.06665 0.06812 0.08283 0.08979 Eigenvalues --- 0.09015 0.09913 0.10102 0.10264 0.11699 Eigenvalues --- 0.12622 0.15999 0.16148 0.18860 0.19093 Eigenvalues --- 0.21979 0.29400 0.33726 0.33923 0.35575 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37304 Eigenvalues --- 0.37436 0.38017 0.41355 0.44901 0.44938 Eigenvalues --- 0.54148 0.70964 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-1.06251593D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92664 0.35303 -0.41964 0.13998 Iteration 1 RMS(Cart)= 0.00167126 RMS(Int)= 0.00000449 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000427 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83565 0.00012 0.00046 -0.00009 0.00037 2.83602 R2 2.52643 -0.00003 0.00006 0.00001 0.00007 2.52650 R3 2.05721 -0.00004 0.00020 -0.00031 -0.00011 2.05710 R4 2.90499 -0.00012 -0.00024 0.00004 -0.00020 2.90479 R5 2.09420 -0.00017 -0.00102 0.00022 -0.00080 2.09339 R6 2.09746 0.00031 0.00095 0.00010 0.00105 2.09851 R7 2.90087 -0.00025 -0.00047 -0.00001 -0.00048 2.90039 R8 2.09222 -0.00002 0.00002 -0.00004 -0.00001 2.09221 R9 2.08730 0.00005 -0.00037 0.00028 -0.00009 2.08721 R10 2.90501 -0.00012 -0.00024 0.00004 -0.00020 2.90481 R11 2.08732 0.00005 -0.00037 0.00028 -0.00010 2.08723 R12 2.09221 -0.00002 0.00002 -0.00003 -0.00001 2.09220 R13 2.83565 0.00012 0.00046 -0.00009 0.00037 2.83602 R14 2.09745 0.00031 0.00095 0.00010 0.00105 2.09850 R15 2.09423 -0.00017 -0.00102 0.00022 -0.00080 2.09343 R16 2.05723 -0.00004 0.00020 -0.00031 -0.00011 2.05712 A1 2.15409 -0.00007 -0.00037 0.00008 -0.00029 2.15381 A2 2.00571 0.00005 0.00033 -0.00015 0.00019 2.00591 A3 2.12328 0.00002 0.00000 0.00007 0.00008 2.12336 A4 1.96398 0.00003 -0.00003 -0.00029 -0.00032 1.96366 A5 1.92124 -0.00004 0.00041 -0.00058 -0.00017 1.92106 A6 1.89496 0.00004 -0.00002 0.00030 0.00027 1.89523 A7 1.91484 -0.00002 -0.00038 0.00022 -0.00016 1.91467 A8 1.91661 -0.00002 -0.00028 0.00033 0.00004 1.91665 A9 1.84857 0.00002 0.00033 0.00005 0.00039 1.84895 A10 1.93622 0.00000 -0.00070 -0.00030 -0.00100 1.93521 A11 1.91120 0.00004 0.00034 0.00009 0.00043 1.91164 A12 1.92221 -0.00006 -0.00024 -0.00024 -0.00047 1.92174 A13 1.91224 0.00002 -0.00001 0.00037 0.00037 1.91261 A14 1.92442 -0.00001 0.00005 0.00014 0.00021 1.92463 A15 1.85583 0.00001 0.00060 -0.00005 0.00054 1.85637 A16 1.93633 0.00000 -0.00070 -0.00031 -0.00101 1.93532 A17 1.92435 -0.00001 0.00006 0.00015 0.00021 1.92457 A18 1.91226 0.00002 -0.00002 0.00037 0.00036 1.91262 A19 1.92215 -0.00006 -0.00024 -0.00023 -0.00047 1.92168 A20 1.91121 0.00004 0.00034 0.00009 0.00043 1.91164 A21 1.85581 0.00001 0.00060 -0.00005 0.00054 1.85635 A22 1.96425 0.00003 -0.00003 -0.00031 -0.00034 1.96391 A23 1.91659 -0.00002 -0.00028 0.00033 0.00004 1.91664 A24 1.91474 -0.00002 -0.00038 0.00022 -0.00015 1.91459 A25 1.89496 0.00004 -0.00002 0.00030 0.00027 1.89524 A26 1.92108 -0.00004 0.00041 -0.00057 -0.00016 1.92091 A27 1.84855 0.00002 0.00033 0.00005 0.00039 1.84894 A28 2.15422 -0.00007 -0.00037 0.00007 -0.00029 2.15393 A29 2.12324 0.00002 0.00000 0.00007 0.00008 2.12332 A30 2.00562 0.00005 0.00034 -0.00014 0.00020 2.00582 D1 0.28024 0.00000 0.00033 -0.00081 -0.00048 0.27976 D2 2.42195 -0.00004 0.00011 -0.00115 -0.00104 2.42091 D3 -1.84503 -0.00001 0.00072 -0.00124 -0.00052 -1.84555 D4 -2.87671 -0.00002 -0.00043 -0.00087 -0.00131 -2.87802 D5 -0.73500 -0.00005 -0.00064 -0.00122 -0.00187 -0.73687 D6 1.28120 -0.00003 -0.00004 -0.00131 -0.00134 1.27985 D7 -0.02925 0.00003 0.00041 0.00149 0.00189 -0.02735 D8 3.12876 0.00004 0.00120 0.00158 0.00277 3.13153 D9 3.12871 0.00004 0.00121 0.00157 0.00277 3.13148 D10 0.00353 0.00006 0.00200 0.00165 0.00365 0.00718 D11 -0.77015 -0.00008 -0.00167 -0.00056 -0.00223 -0.77238 D12 1.34265 -0.00003 -0.00190 -0.00023 -0.00213 1.34052 D13 -2.90567 -0.00003 -0.00113 -0.00037 -0.00149 -2.90717 D14 -2.91546 -0.00003 -0.00190 0.00023 -0.00167 -2.91712 D15 -0.80265 0.00002 -0.00213 0.00056 -0.00157 -0.80422 D16 1.23221 0.00002 -0.00135 0.00042 -0.00093 1.23128 D17 1.34278 -0.00003 -0.00192 -0.00014 -0.00207 1.34072 D18 -2.82760 0.00002 -0.00215 0.00019 -0.00196 -2.82956 D19 -0.79274 0.00002 -0.00138 0.00004 -0.00133 -0.79407 D20 1.03115 0.00011 0.00224 0.00135 0.00359 1.03474 D21 -3.11784 0.00003 0.00151 0.00095 0.00246 -3.11538 D22 -1.08114 0.00005 0.00226 0.00120 0.00346 -1.07768 D23 -1.08104 0.00005 0.00226 0.00119 0.00345 -1.07759 D24 1.05316 -0.00003 0.00153 0.00079 0.00232 1.05548 D25 3.08986 -0.00001 0.00228 0.00104 0.00332 3.09318 D26 -3.11779 0.00003 0.00151 0.00094 0.00245 -3.11534 D27 -0.98359 -0.00006 0.00078 0.00054 0.00132 -0.98227 D28 1.05310 -0.00003 0.00153 0.00079 0.00232 1.05542 D29 -0.76861 -0.00008 -0.00168 -0.00066 -0.00233 -0.77094 D30 1.34450 -0.00003 -0.00193 -0.00025 -0.00218 1.34232 D31 -2.91382 -0.00003 -0.00191 0.00013 -0.00178 -2.91560 D32 -2.90408 -0.00003 -0.00113 -0.00048 -0.00160 -2.90569 D33 -0.79097 0.00002 -0.00139 -0.00007 -0.00145 -0.79243 D34 1.23389 0.00002 -0.00136 0.00031 -0.00105 1.23284 D35 1.34430 -0.00003 -0.00191 -0.00034 -0.00224 1.34206 D36 -2.82578 0.00002 -0.00216 0.00007 -0.00209 -2.82787 D37 -0.80091 0.00002 -0.00214 0.00045 -0.00169 -0.80260 D38 0.27863 0.00000 0.00033 -0.00070 -0.00037 0.27825 D39 -2.87837 -0.00001 -0.00041 -0.00078 -0.00120 -2.87957 D40 -1.84680 -0.00001 0.00073 -0.00113 -0.00040 -1.84720 D41 1.27939 -0.00003 -0.00002 -0.00120 -0.00122 1.27816 D42 2.42028 -0.00003 0.00012 -0.00105 -0.00093 2.41936 D43 -0.73671 -0.00005 -0.00063 -0.00112 -0.00175 -0.73846 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.005603 0.001800 NO RMS Displacement 0.001672 0.001200 NO Predicted change in Energy=-1.751052D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.116271 0.590195 -0.098884 2 6 0 -0.624094 0.511073 -0.238243 3 6 0 0.081171 1.785744 0.252306 4 6 0 -0.643219 3.040813 -0.253395 5 6 0 -2.100039 3.067454 0.236322 6 6 0 -2.777425 1.735410 0.098189 7 1 0 -2.636377 -0.362119 -0.185913 8 1 0 -0.236618 -0.366743 0.315353 9 1 0 0.106106 1.792289 1.359156 10 1 0 -0.113196 3.949880 0.082197 11 1 0 -2.132881 3.372308 1.303632 12 1 0 -3.862141 1.761029 0.186175 13 1 0 -2.666398 3.841118 -0.318556 14 1 0 -0.624429 3.059531 -1.360222 15 1 0 1.133646 1.790228 -0.082667 16 1 0 -0.377304 0.331455 -1.305954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500758 0.000000 3 C 2.526148 1.537148 0.000000 4 C 2.863440 2.529858 1.534820 0.000000 5 C 2.499888 2.989767 2.529963 1.537159 0.000000 6 C 1.336966 2.499804 2.863190 2.526366 1.500758 7 H 1.088571 2.194194 3.491479 3.944260 3.496844 8 H 2.149516 1.107776 2.176733 3.478540 3.907978 9 H 2.917168 2.174025 1.107149 2.172699 2.784578 10 H 3.915684 3.491288 2.179495 1.104513 2.179444 11 H 3.115683 3.583362 2.919674 2.180210 1.110479 12 H 2.121362 3.496781 3.943944 3.491781 2.194144 13 H 3.304451 3.907257 3.478446 2.176692 1.107795 14 H 3.148680 2.784506 2.172706 1.107144 2.174038 15 H 3.464434 2.179470 1.104505 2.179532 3.491386 16 H 2.132597 1.110484 2.180214 2.918769 3.582195 6 7 8 9 10 6 C 0.000000 7 H 2.121376 0.000000 8 H 3.304831 2.451558 0.000000 9 H 3.147701 3.814437 2.422478 0.000000 10 H 3.464427 5.003166 4.324677 2.516728 0.000000 11 H 2.132596 4.051938 4.307321 2.740914 2.429942 12 H 1.088581 2.479659 4.205773 4.138097 4.342404 13 H 2.149421 4.205437 4.900181 3.833953 2.586750 14 H 2.918159 4.139400 3.833706 3.087814 1.770495 15 H 3.915634 4.342388 2.586226 1.770507 2.499179 16 H 3.115010 2.615138 1.770850 3.077422 3.884549 11 12 13 14 15 11 H 0.000000 12 H 2.614435 0.000000 13 H 1.770852 2.451800 0.000000 14 H 3.077235 3.815787 2.421897 0.000000 15 H 3.885229 5.003101 4.324596 2.516765 0.000000 16 H 4.374789 4.051447 4.304956 2.739784 2.430518 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 0.667588 1.306782 0.043420 2 6 0 1.490470 0.053771 0.114840 3 6 0 0.700780 -1.194005 -0.312089 4 6 0 -0.701589 -1.193758 0.311638 5 6 0 -1.490514 0.054902 -0.114160 6 6 0 -0.666537 1.307249 -0.043699 7 1 0 1.237862 2.233152 0.083592 8 1 0 2.395445 0.156856 -0.515685 9 1 0 0.616077 -1.218715 -1.415717 10 1 0 -1.250133 -2.107071 0.020249 11 1 0 -1.858235 -0.068830 -1.154658 12 1 0 -1.236084 2.234044 -0.084624 13 1 0 -2.394553 0.158810 0.517604 14 1 0 -0.616922 -1.219546 1.415239 15 1 0 1.248696 -2.107950 -0.021533 16 1 0 1.856655 -0.070398 1.155832 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7112832 4.5412764 2.5446511 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 146.4421631499 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex1\PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000133 -0.000013 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) = -0.618482768920E-02 A.U. after 8 cycles NFock= 7 Conv=0.95D-08 -V/T= 0.9997 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 -0.000059219 -0.000031145 0.000009608 2 6 0.000048655 0.000047841 -0.000040223 3 6 -0.000173909 0.000097649 0.000098613 4 6 -0.000002528 -0.000197926 -0.000095932 5 6 0.000064640 0.000020524 0.000037671 6 6 -0.000058568 -0.000036682 -0.000009324 7 1 0.000013865 0.000029736 -0.000024182 8 1 -0.000007969 -0.000026226 0.000031448 9 1 0.000032198 -0.000009163 -0.000038930 10 1 0.000034992 0.000080272 0.000018362 11 1 -0.000007039 0.000016380 0.000022560 12 1 0.000032954 -0.000002658 0.000021748 13 1 -0.000025990 0.000008180 -0.000027334 14 1 0.000007918 0.000028988 0.000038346 15 1 0.000086675 -0.000008306 -0.000021323 16 1 0.000013325 -0.000017464 -0.000021107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197926 RMS 0.000055692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089025 RMS 0.000021283 Search for a local minimum. Step number 14 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 9 10 11 12 13 14 DE= -1.99D-06 DEPred=-1.75D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-02 DXNew= 4.5142D+00 4.1188D-02 Trust test= 1.14D+00 RLast= 1.37D-02 DXMaxT set to 2.68D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00296 0.00774 0.01702 0.01824 0.02084 Eigenvalues --- 0.03218 0.04334 0.05245 0.05402 0.06180 Eigenvalues --- 0.06311 0.06655 0.06813 0.08252 0.08942 Eigenvalues --- 0.08970 0.09910 0.10096 0.10343 0.11524 Eigenvalues --- 0.12616 0.15998 0.16160 0.18849 0.18935 Eigenvalues --- 0.21979 0.29799 0.33726 0.34021 0.36521 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37251 Eigenvalues --- 0.37433 0.37781 0.40834 0.44901 0.45118 Eigenvalues --- 0.54560 0.70941 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-9.29352790D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.53958 -0.47153 -0.23386 0.23033 -0.06451 Iteration 1 RMS(Cart)= 0.00045944 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83602 0.00004 0.00001 0.00013 0.00014 2.83617 R2 2.52650 -0.00001 0.00000 0.00001 0.00001 2.52651 R3 2.05710 -0.00003 -0.00017 0.00005 -0.00012 2.05698 R4 2.90479 0.00001 -0.00001 0.00000 -0.00001 2.90478 R5 2.09339 0.00003 0.00005 0.00009 0.00014 2.09353 R6 2.09851 0.00003 0.00020 -0.00012 0.00008 2.09859 R7 2.90039 -0.00007 -0.00007 -0.00020 -0.00027 2.90012 R8 2.09221 -0.00004 -0.00002 -0.00011 -0.00014 2.09207 R9 2.08721 0.00009 0.00018 0.00013 0.00031 2.08752 R10 2.90481 0.00001 -0.00001 0.00000 -0.00001 2.90480 R11 2.08723 0.00009 0.00018 0.00012 0.00030 2.08753 R12 2.09220 -0.00004 -0.00002 -0.00011 -0.00014 2.09206 R13 2.83602 0.00004 0.00001 0.00013 0.00014 2.83617 R14 2.09850 0.00003 0.00020 -0.00012 0.00008 2.09858 R15 2.09343 0.00003 0.00004 0.00009 0.00013 2.09356 R16 2.05712 -0.00003 -0.00017 0.00005 -0.00013 2.05699 A1 2.15381 -0.00001 0.00001 -0.00004 -0.00003 2.15377 A2 2.00591 0.00000 -0.00004 0.00005 0.00001 2.00592 A3 2.12336 0.00001 0.00003 -0.00001 0.00002 2.12338 A4 1.96366 0.00000 -0.00005 0.00005 0.00000 1.96366 A5 1.92106 -0.00002 -0.00037 -0.00005 -0.00042 1.92065 A6 1.89523 0.00001 0.00017 0.00010 0.00028 1.89551 A7 1.91467 0.00001 0.00007 -0.00008 -0.00001 1.91466 A8 1.91665 0.00000 0.00014 -0.00001 0.00013 1.91679 A9 1.84895 0.00000 0.00004 -0.00001 0.00003 1.84898 A10 1.93521 0.00000 -0.00007 0.00001 -0.00007 1.93514 A11 1.91164 0.00001 0.00012 0.00005 0.00017 1.91181 A12 1.92174 -0.00001 -0.00029 0.00007 -0.00022 1.92152 A13 1.91261 0.00001 0.00028 0.00002 0.00030 1.91290 A14 1.92463 0.00000 0.00002 -0.00004 -0.00002 1.92460 A15 1.85637 -0.00001 -0.00005 -0.00011 -0.00016 1.85621 A16 1.93532 0.00000 -0.00008 0.00001 -0.00008 1.93525 A17 1.92457 0.00000 0.00003 -0.00004 -0.00002 1.92455 A18 1.91262 0.00001 0.00028 0.00002 0.00029 1.91291 A19 1.92168 -0.00001 -0.00028 0.00007 -0.00021 1.92147 A20 1.91164 0.00001 0.00012 0.00005 0.00017 1.91182 A21 1.85635 -0.00001 -0.00005 -0.00011 -0.00016 1.85619 A22 1.96391 0.00000 -0.00006 0.00003 -0.00003 1.96388 A23 1.91664 0.00000 0.00014 -0.00001 0.00014 1.91677 A24 1.91459 0.00001 0.00007 -0.00008 0.00000 1.91458 A25 1.89524 0.00001 0.00017 0.00010 0.00028 1.89551 A26 1.92091 -0.00002 -0.00036 -0.00004 -0.00040 1.92051 A27 1.84894 0.00000 0.00004 -0.00001 0.00003 1.84897 A28 2.15393 -0.00001 0.00000 -0.00005 -0.00004 2.15388 A29 2.12332 0.00001 0.00003 0.00000 0.00003 2.12335 A30 2.00582 0.00001 -0.00003 0.00005 0.00002 2.00584 D1 0.27976 -0.00001 -0.00046 -0.00045 -0.00090 0.27886 D2 2.42091 -0.00001 -0.00067 -0.00056 -0.00122 2.41969 D3 -1.84555 -0.00001 -0.00072 -0.00054 -0.00126 -1.84681 D4 -2.87802 -0.00001 -0.00068 -0.00015 -0.00082 -2.87884 D5 -0.73687 -0.00001 -0.00089 -0.00026 -0.00115 -0.73801 D6 1.27985 -0.00001 -0.00095 -0.00024 -0.00118 1.27867 D7 -0.02735 0.00001 0.00071 0.00058 0.00130 -0.02605 D8 3.13153 0.00001 0.00096 0.00025 0.00121 3.13274 D9 3.13148 0.00001 0.00095 0.00026 0.00122 3.13270 D10 0.00718 0.00001 0.00120 -0.00007 0.00113 0.00831 D11 -0.77238 -0.00002 -0.00008 0.00010 0.00001 -0.77237 D12 1.34052 0.00000 0.00029 0.00016 0.00046 1.34098 D13 -2.90717 -0.00001 0.00014 0.00010 0.00024 -2.90693 D14 -2.91712 0.00000 0.00037 0.00019 0.00056 -2.91656 D15 -0.80422 0.00002 0.00075 0.00026 0.00101 -0.80322 D16 1.23128 0.00000 0.00059 0.00019 0.00079 1.23206 D17 1.34072 -0.00001 0.00020 0.00025 0.00046 1.34118 D18 -2.82956 0.00002 0.00058 0.00032 0.00090 -2.82866 D19 -0.79407 0.00000 0.00043 0.00026 0.00068 -0.79339 D20 1.03474 0.00003 0.00038 0.00007 0.00045 1.03519 D21 -3.11538 0.00001 -0.00002 0.00014 0.00012 -3.11526 D22 -1.07768 0.00001 0.00009 0.00000 0.00009 -1.07759 D23 -1.07759 0.00001 0.00009 -0.00001 0.00008 -1.07751 D24 1.05548 -0.00001 -0.00031 0.00006 -0.00025 1.05523 D25 3.09318 -0.00001 -0.00019 -0.00009 -0.00028 3.09289 D26 -3.11534 0.00001 -0.00003 0.00014 0.00011 -3.11523 D27 -0.98227 0.00000 -0.00042 0.00021 -0.00022 -0.98249 D28 1.05542 -0.00001 -0.00031 0.00006 -0.00025 1.05518 D29 -0.77094 -0.00002 -0.00014 0.00002 -0.00012 -0.77106 D30 1.34232 -0.00001 0.00014 0.00016 0.00030 1.34262 D31 -2.91560 0.00000 0.00031 0.00010 0.00042 -2.91518 D32 -2.90569 -0.00001 0.00008 0.00001 0.00009 -2.90559 D33 -0.79243 0.00000 0.00036 0.00016 0.00052 -0.79191 D34 1.23284 0.00000 0.00053 0.00010 0.00063 1.23347 D35 1.34206 0.00000 0.00023 0.00007 0.00031 1.34236 D36 -2.82787 0.00001 0.00052 0.00022 0.00073 -2.82713 D37 -0.80260 0.00002 0.00069 0.00016 0.00085 -0.80175 D38 0.27825 -0.00001 -0.00040 -0.00036 -0.00076 0.27749 D39 -2.87957 -0.00001 -0.00063 -0.00005 -0.00067 -2.88024 D40 -1.84720 -0.00001 -0.00066 -0.00044 -0.00110 -1.84831 D41 1.27816 -0.00001 -0.00089 -0.00013 -0.00102 1.27714 D42 2.41936 -0.00001 -0.00061 -0.00047 -0.00108 2.41828 D43 -0.73846 -0.00001 -0.00084 -0.00016 -0.00099 -0.73945 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002514 0.001800 NO RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-1.468351D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.116351 0.590226 -0.099312 2 6 0 -0.624062 0.511118 -0.238302 3 6 0 0.081054 1.785811 0.252394 4 6 0 -0.643243 3.040680 -0.253506 5 6 0 -2.099980 3.067453 0.236440 6 6 0 -2.777451 1.735339 0.098562 7 1 0 -2.636469 -0.361924 -0.187244 8 1 0 -0.237082 -0.366655 0.315854 9 1 0 0.106218 1.792324 1.359165 10 1 0 -0.113214 3.949927 0.082118 11 1 0 -2.132822 3.372874 1.303632 12 1 0 -3.862036 1.760878 0.187361 13 1 0 -2.666562 3.840742 -0.318875 14 1 0 -0.624432 3.059569 -1.360257 15 1 0 1.133669 1.790211 -0.082677 16 1 0 -0.376706 0.331096 -1.305857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500834 0.000000 3 C 2.526205 1.537145 0.000000 4 C 2.863311 2.529680 1.534678 0.000000 5 C 2.499930 2.989742 2.529776 1.537155 0.000000 6 C 1.336971 2.499855 2.863086 2.526403 1.500835 7 H 1.088505 2.194218 3.491559 3.943990 3.496849 8 H 2.149334 1.107849 2.176775 3.478372 3.907658 9 H 2.917535 2.174097 1.107076 2.172739 2.784560 10 H 3.915746 3.491281 2.179480 1.104674 2.179407 11 H 3.116352 3.583791 2.919781 2.180339 1.110522 12 H 2.121326 3.496793 3.943705 3.491831 2.194172 13 H 3.304057 3.907005 3.478287 2.176738 1.107865 14 H 3.148565 2.784490 2.172743 1.107072 2.174107 15 H 3.464517 2.179430 1.104667 2.179512 3.491370 16 H 2.132901 1.110526 2.180342 2.918961 3.582737 6 7 8 9 10 6 C 0.000000 7 H 2.121338 0.000000 8 H 3.304402 2.451568 0.000000 9 H 3.147684 3.815036 2.422301 0.000000 10 H 3.464510 5.003142 4.324680 2.516794 0.000000 11 H 2.132899 4.052787 4.307391 2.741263 2.429795 12 H 1.088514 2.479643 4.205139 4.137772 4.342428 13 H 2.149249 4.204835 4.899739 3.834076 2.586948 14 H 2.918429 4.138945 3.833850 3.087883 1.770460 15 H 3.915702 4.342414 2.586476 1.770471 2.499249 16 H 3.115746 2.614976 1.770960 3.077458 3.884823 11 12 13 14 15 11 H 0.000000 12 H 2.614339 0.000000 13 H 1.770962 2.451788 0.000000 14 H 3.077289 3.816254 2.421776 0.000000 15 H 3.885439 5.003084 4.324606 2.516824 0.000000 16 H 4.375591 4.052345 4.305251 2.740237 2.430313 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 0.667512 1.306846 0.043754 2 6 0 1.490466 0.053764 0.114713 3 6 0 0.700668 -1.193930 -0.312244 4 6 0 -0.701388 -1.193713 0.311836 5 6 0 -1.490507 0.054772 -0.114097 6 6 0 -0.666575 1.307261 -0.044007 7 1 0 1.237682 2.233166 0.084759 8 1 0 2.395029 0.157288 -0.516460 9 1 0 0.615978 -1.218836 -1.415796 10 1 0 -1.250087 -2.107147 0.020504 11 1 0 -1.858832 -0.069267 -1.154391 12 1 0 -1.236096 2.233960 -0.085691 13 1 0 -2.394223 0.159030 0.518195 14 1 0 -0.616727 -1.219591 1.415363 15 1 0 1.248807 -2.107930 -0.021663 16 1 0 1.857404 -0.070670 1.155454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111468 4.5413475 2.5447283 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 146.4415446417 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex1\PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000041 -0.000020 Ang= 0.01 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) = -0.618505943103E-02 A.U. after 8 cycles NFock= 7 Conv=0.74D-08 -V/T= 0.9997 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 -0.000005166 0.000011930 -0.000006040 2 6 0.000004571 -0.000002554 -0.000021405 3 6 -0.000053193 0.000027114 0.000013985 4 6 -0.000003511 -0.000058409 -0.000011933 5 6 -0.000000745 0.000007039 0.000019583 6 6 0.000006152 -0.000011120 0.000005959 7 1 0.000004603 -0.000000074 -0.000004507 8 1 0.000000353 -0.000004875 0.000008100 9 1 0.000013310 -0.000004581 -0.000013663 10 1 0.000011478 0.000027602 -0.000003735 11 1 -0.000002595 -0.000007807 -0.000013756 12 1 0.000002407 0.000004109 0.000002403 13 1 -0.000003560 0.000004638 -0.000004473 14 1 0.000002488 0.000010816 0.000013299 15 1 0.000029217 -0.000002549 0.000001182 16 1 -0.000005808 -0.000001280 0.000015001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058409 RMS 0.000015701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027472 RMS 0.000006231 Search for a local minimum. Step number 15 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 9 10 11 12 13 14 15 DE= -2.32D-07 DEPred=-1.47D-07 R= 1.58D+00 Trust test= 1.58D+00 RLast= 5.15D-03 DXMaxT set to 2.68D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00298 0.00703 0.01699 0.01858 0.02078 Eigenvalues --- 0.03171 0.04333 0.04832 0.05245 0.06107 Eigenvalues --- 0.06180 0.06590 0.06813 0.08236 0.08882 Eigenvalues --- 0.08970 0.09910 0.10095 0.10262 0.11576 Eigenvalues --- 0.12616 0.15998 0.16145 0.18850 0.19007 Eigenvalues --- 0.21979 0.30467 0.31283 0.33726 0.34251 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37351 Eigenvalues --- 0.37432 0.37974 0.41995 0.44696 0.44901 Eigenvalues --- 0.54477 0.70873 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.32379 -0.37508 0.03884 0.02053 -0.00808 Iteration 1 RMS(Cart)= 0.00011218 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83617 0.00000 0.00002 -0.00001 0.00001 2.83617 R2 2.52651 -0.00001 0.00000 -0.00002 -0.00001 2.52650 R3 2.05698 0.00000 -0.00003 0.00002 -0.00002 2.05696 R4 2.90478 0.00000 0.00001 0.00000 0.00001 2.90479 R5 2.09353 0.00001 0.00009 -0.00004 0.00005 2.09358 R6 2.09859 -0.00002 -0.00004 -0.00001 -0.00005 2.09854 R7 2.90012 -0.00001 -0.00006 -0.00001 -0.00008 2.90005 R8 2.09207 -0.00001 -0.00005 -0.00001 -0.00006 2.09201 R9 2.08752 0.00003 0.00010 0.00002 0.00012 2.08764 R10 2.90480 0.00000 0.00001 0.00000 0.00001 2.90481 R11 2.08753 0.00003 0.00010 0.00002 0.00012 2.08765 R12 2.09206 -0.00001 -0.00005 -0.00001 -0.00006 2.09201 R13 2.83617 0.00000 0.00002 -0.00001 0.00001 2.83617 R14 2.09858 -0.00002 -0.00004 -0.00001 -0.00005 2.09853 R15 2.09356 0.00001 0.00009 -0.00004 0.00005 2.09361 R16 2.05699 0.00000 -0.00003 0.00002 -0.00002 2.05698 A1 2.15377 0.00000 0.00000 0.00002 0.00002 2.15379 A2 2.00592 -0.00001 -0.00001 -0.00004 -0.00004 2.00587 A3 2.12338 0.00000 0.00001 0.00002 0.00003 2.12341 A4 1.96366 0.00000 -0.00001 -0.00001 -0.00002 1.96364 A5 1.92065 0.00000 -0.00010 0.00003 -0.00007 1.92058 A6 1.89551 0.00000 0.00007 -0.00004 0.00002 1.89554 A7 1.91466 0.00000 0.00002 -0.00003 -0.00001 1.91465 A8 1.91679 0.00000 0.00004 0.00002 0.00006 1.91684 A9 1.84898 0.00000 -0.00001 0.00002 0.00002 1.84900 A10 1.93514 0.00000 -0.00001 0.00002 0.00001 1.93515 A11 1.91181 0.00000 0.00004 -0.00001 0.00003 1.91184 A12 1.92152 0.00000 -0.00002 -0.00002 -0.00004 1.92149 A13 1.91290 0.00000 0.00007 0.00003 0.00010 1.91300 A14 1.92460 0.00000 0.00000 0.00004 0.00004 1.92464 A15 1.85621 -0.00001 -0.00008 -0.00007 -0.00014 1.85607 A16 1.93525 0.00000 -0.00001 0.00001 0.00000 1.93524 A17 1.92455 0.00000 0.00000 0.00004 0.00004 1.92459 A18 1.91291 0.00000 0.00007 0.00003 0.00010 1.91301 A19 1.92147 0.00000 -0.00002 -0.00001 -0.00003 1.92144 A20 1.91182 0.00000 0.00004 -0.00001 0.00003 1.91184 A21 1.85619 -0.00001 -0.00008 -0.00006 -0.00014 1.85605 A22 1.96388 0.00000 -0.00002 -0.00002 -0.00004 1.96385 A23 1.91677 0.00000 0.00004 0.00002 0.00006 1.91683 A24 1.91458 0.00000 0.00002 -0.00003 -0.00001 1.91458 A25 1.89551 0.00000 0.00006 -0.00004 0.00002 1.89554 A26 1.92051 0.00000 -0.00010 0.00004 -0.00006 1.92046 A27 1.84897 0.00000 -0.00001 0.00002 0.00002 1.84898 A28 2.15388 0.00000 0.00000 0.00001 0.00001 2.15389 A29 2.12335 0.00000 0.00001 0.00002 0.00003 2.12338 A30 2.00584 -0.00001 -0.00001 -0.00003 -0.00004 2.00580 D1 0.27886 0.00000 -0.00022 -0.00008 -0.00030 0.27856 D2 2.41969 0.00000 -0.00028 -0.00010 -0.00037 2.41932 D3 -1.84681 0.00000 -0.00031 -0.00007 -0.00038 -1.84719 D4 -2.87884 0.00000 -0.00013 -0.00008 -0.00021 -2.87906 D5 -0.73801 0.00000 -0.00019 -0.00010 -0.00029 -0.73830 D6 1.27867 0.00000 -0.00022 -0.00008 -0.00029 1.27838 D7 -0.02605 0.00000 0.00030 0.00004 0.00035 -0.02571 D8 3.13274 0.00000 0.00021 0.00005 0.00026 3.13300 D9 3.13270 0.00000 0.00021 0.00005 0.00026 3.13296 D10 0.00831 0.00000 0.00012 0.00006 0.00017 0.00848 D11 -0.77237 0.00000 0.00001 0.00007 0.00008 -0.77229 D12 1.34098 0.00001 0.00011 0.00011 0.00022 1.34120 D13 -2.90693 0.00000 0.00003 0.00002 0.00005 -2.90688 D14 -2.91656 0.00000 0.00014 0.00005 0.00019 -2.91638 D15 -0.80322 0.00001 0.00024 0.00009 0.00033 -0.80288 D16 1.23206 0.00000 0.00016 0.00000 0.00016 1.23222 D17 1.34118 0.00000 0.00011 0.00003 0.00014 1.34132 D18 -2.82866 0.00000 0.00022 0.00007 0.00029 -2.82838 D19 -0.79339 0.00000 0.00014 -0.00003 0.00011 -0.79328 D20 1.03519 0.00000 0.00011 -0.00002 0.00009 1.03528 D21 -3.11526 0.00000 0.00007 0.00000 0.00008 -3.11518 D22 -1.07759 0.00000 0.00003 -0.00003 -0.00001 -1.07760 D23 -1.07751 0.00000 0.00002 -0.00004 -0.00002 -1.07753 D24 1.05523 0.00000 -0.00001 -0.00002 -0.00003 1.05520 D25 3.09289 0.00000 -0.00006 -0.00005 -0.00011 3.09278 D26 -3.11523 0.00000 0.00007 0.00000 0.00007 -3.11515 D27 -0.98249 0.00000 0.00004 0.00002 0.00006 -0.98243 D28 1.05518 0.00000 -0.00001 -0.00001 -0.00002 1.05516 D29 -0.77106 0.00000 -0.00003 -0.00001 -0.00004 -0.77110 D30 1.34262 0.00000 0.00007 -0.00006 0.00001 1.34264 D31 -2.91518 0.00000 0.00010 -0.00003 0.00006 -2.91512 D32 -2.90559 0.00000 -0.00001 -0.00006 -0.00007 -2.90567 D33 -0.79191 -0.00001 0.00009 -0.00011 -0.00002 -0.79193 D34 1.23347 0.00000 0.00012 -0.00009 0.00003 1.23350 D35 1.34236 0.00000 0.00007 0.00003 0.00010 1.34247 D36 -2.82713 0.00000 0.00017 -0.00002 0.00015 -2.82698 D37 -0.80175 0.00000 0.00020 0.00000 0.00020 -0.80155 D38 0.27749 0.00000 -0.00018 0.00000 -0.00018 0.27732 D39 -2.88024 0.00000 -0.00009 -0.00001 -0.00009 -2.88033 D40 -1.84831 0.00000 -0.00026 0.00002 -0.00024 -1.84855 D41 1.27714 0.00000 -0.00017 0.00001 -0.00016 1.27698 D42 2.41828 0.00000 -0.00024 -0.00001 -0.00025 2.41803 D43 -0.73945 0.00000 -0.00015 -0.00002 -0.00017 -0.73962 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000640 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-1.413924D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5008 -DE/DX = 0.0 ! ! R2 R(1,6) 1.337 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5371 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1078 -DE/DX = 0.0 ! ! R6 R(2,16) 1.1105 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5347 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1071 -DE/DX = 0.0 ! ! R9 R(3,15) 1.1047 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5372 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1047 -DE/DX = 0.0 ! ! R12 R(4,14) 1.1071 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5008 -DE/DX = 0.0 ! ! R14 R(5,11) 1.1105 -DE/DX = 0.0 ! ! R15 R(5,13) 1.1079 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.4021 -DE/DX = 0.0 ! ! A2 A(2,1,7) 114.9306 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.6607 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.5094 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.045 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.6048 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.702 -DE/DX = 0.0 ! ! A8 A(3,2,16) 109.8237 -DE/DX = 0.0 ! ! A9 A(8,2,16) 105.9388 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.8756 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.5386 -DE/DX = 0.0 ! ! A12 A(2,3,15) 110.095 -DE/DX = 0.0 ! ! A13 A(4,3,9) 109.6012 -DE/DX = 0.0 ! ! A14 A(4,3,15) 110.2715 -DE/DX = 0.0 ! ! A15 A(9,3,15) 106.3531 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.8814 -DE/DX = 0.0 ! ! A17 A(3,4,10) 110.2686 -DE/DX = 0.0 ! ! A18 A(3,4,14) 109.6019 -DE/DX = 0.0 ! ! A19 A(5,4,10) 110.0921 -DE/DX = 0.0 ! ! A20 A(5,4,14) 109.539 -DE/DX = 0.0 ! ! A21 A(10,4,14) 106.352 -DE/DX = 0.0 ! ! A22 A(4,5,6) 112.5222 -DE/DX = 0.0 ! ! A23 A(4,5,11) 109.823 -DE/DX = 0.0 ! ! A24 A(4,5,13) 109.6975 -DE/DX = 0.0 ! ! A25 A(6,5,11) 108.6049 -DE/DX = 0.0 ! ! A26 A(6,5,13) 110.0373 -DE/DX = 0.0 ! ! A27 A(11,5,13) 105.9381 -DE/DX = 0.0 ! ! A28 A(1,6,5) 123.4085 -DE/DX = 0.0 ! ! A29 A(1,6,12) 121.6588 -DE/DX = 0.0 ! ! A30 A(5,6,12) 114.9261 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 15.9774 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 138.638 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -105.8146 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -164.9456 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -42.2851 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 73.2624 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.4927 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 179.4927 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 179.4907 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.4761 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -44.2534 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 76.8323 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) -166.5549 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -167.1067 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -46.0209 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) 70.5919 -DE/DX = 0.0 ! ! D17 D(16,2,3,4) 76.8438 -DE/DX = 0.0 ! ! D18 D(16,2,3,9) -162.0704 -DE/DX = 0.0 ! ! D19 D(16,2,3,15) -45.4576 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 59.312 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -178.4912 -DE/DX = 0.0 ! ! D22 D(2,3,4,14) -61.7414 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) -61.7368 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) 60.46 -DE/DX = 0.0 ! ! D25 D(9,3,4,14) 177.2098 -DE/DX = 0.0 ! ! D26 D(15,3,4,5) -178.4894 -DE/DX = 0.0 ! ! D27 D(15,3,4,10) -56.2926 -DE/DX = 0.0 ! ! D28 D(15,3,4,14) 60.4572 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -44.1787 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 76.9267 -DE/DX = 0.0 ! ! D31 D(3,4,5,13) -167.0276 -DE/DX = 0.0 ! ! D32 D(10,4,5,6) -166.4783 -DE/DX = 0.0 ! ! D33 D(10,4,5,11) -45.3729 -DE/DX = 0.0 ! ! D34 D(10,4,5,13) 70.6728 -DE/DX = 0.0 ! ! D35 D(14,4,5,6) 76.9118 -DE/DX = 0.0 ! ! D36 D(14,4,5,11) -161.9828 -DE/DX = 0.0 ! ! D37 D(14,4,5,13) -45.9371 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 15.8993 -DE/DX = 0.0 ! ! D39 D(4,5,6,12) -165.0257 -DE/DX = 0.0 ! ! D40 D(11,5,6,1) -105.9002 -DE/DX = 0.0 ! ! D41 D(11,5,6,12) 73.1748 -DE/DX = 0.0 ! ! D42 D(13,5,6,1) 138.5573 -DE/DX = 0.0 ! ! D43 D(13,5,6,12) -42.3676 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.116351 0.590226 -0.099312 2 6 0 -0.624062 0.511118 -0.238302 3 6 0 0.081054 1.785811 0.252394 4 6 0 -0.643243 3.040680 -0.253506 5 6 0 -2.099980 3.067453 0.236440 6 6 0 -2.777451 1.735339 0.098562 7 1 0 -2.636469 -0.361924 -0.187244 8 1 0 -0.237082 -0.366655 0.315854 9 1 0 0.106218 1.792324 1.359165 10 1 0 -0.113214 3.949927 0.082118 11 1 0 -2.132822 3.372874 1.303632 12 1 0 -3.862036 1.760878 0.187361 13 1 0 -2.666562 3.840742 -0.318875 14 1 0 -0.624432 3.059569 -1.360257 15 1 0 1.133669 1.790211 -0.082677 16 1 0 -0.376706 0.331096 -1.305857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500834 0.000000 3 C 2.526205 1.537145 0.000000 4 C 2.863311 2.529680 1.534678 0.000000 5 C 2.499930 2.989742 2.529776 1.537155 0.000000 6 C 1.336971 2.499855 2.863086 2.526403 1.500835 7 H 1.088505 2.194218 3.491559 3.943990 3.496849 8 H 2.149334 1.107849 2.176775 3.478372 3.907658 9 H 2.917535 2.174097 1.107076 2.172739 2.784560 10 H 3.915746 3.491281 2.179480 1.104674 2.179407 11 H 3.116352 3.583791 2.919781 2.180339 1.110522 12 H 2.121326 3.496793 3.943705 3.491831 2.194172 13 H 3.304057 3.907005 3.478287 2.176738 1.107865 14 H 3.148565 2.784490 2.172743 1.107072 2.174107 15 H 3.464517 2.179430 1.104667 2.179512 3.491370 16 H 2.132901 1.110526 2.180342 2.918961 3.582737 6 7 8 9 10 6 C 0.000000 7 H 2.121338 0.000000 8 H 3.304402 2.451568 0.000000 9 H 3.147684 3.815036 2.422301 0.000000 10 H 3.464510 5.003142 4.324680 2.516794 0.000000 11 H 2.132899 4.052787 4.307391 2.741263 2.429795 12 H 1.088514 2.479643 4.205139 4.137772 4.342428 13 H 2.149249 4.204835 4.899739 3.834076 2.586948 14 H 2.918429 4.138945 3.833850 3.087883 1.770460 15 H 3.915702 4.342414 2.586476 1.770471 2.499249 16 H 3.115746 2.614976 1.770960 3.077458 3.884823 11 12 13 14 15 11 H 0.000000 12 H 2.614339 0.000000 13 H 1.770962 2.451788 0.000000 14 H 3.077289 3.816254 2.421776 0.000000 15 H 3.885439 5.003084 4.324606 2.516824 0.000000 16 H 4.375591 4.052345 4.305251 2.740237 2.430313 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 0.667512 1.306846 0.043754 2 6 0 1.490466 0.053764 0.114713 3 6 0 0.700668 -1.193930 -0.312244 4 6 0 -0.701388 -1.193713 0.311836 5 6 0 -1.490507 0.054772 -0.114097 6 6 0 -0.666575 1.307261 -0.044007 7 1 0 1.237682 2.233166 0.084759 8 1 0 2.395029 0.157288 -0.516460 9 1 0 0.615978 -1.218836 -1.415796 10 1 0 -1.250087 -2.107147 0.020504 11 1 0 -1.858832 -0.069267 -1.154391 12 1 0 -1.236096 2.233960 -0.085691 13 1 0 -2.394223 0.159030 0.518195 14 1 0 -0.616727 -1.219591 1.415363 15 1 0 1.248807 -2.107930 -0.021663 16 1 0 1.857404 -0.070670 1.155454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111468 4.5413475 2.5447283 ********************************************************************** 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 -- -1.07419 -0.94992 -0.94373 -0.78955 -0.76555 Alpha occ. eigenvalues -- -0.64367 -0.61394 -0.55266 -0.52876 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47826 -0.47267 -0.41842 -0.41194 Alpha occ. eigenvalues -- -0.40130 -0.34559 Alpha virt. eigenvalues -- 0.05573 0.15171 0.15376 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21340 0.21871 0.22412 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156646 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.256200 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.245267 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245276 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.256197 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156643 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867971 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867473 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867541 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877961 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.860943 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867974 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.867460 0.000000 0.000000 0.000000 14 H 0.000000 0.867558 0.000000 0.000000 15 H 0.000000 0.000000 0.877962 0.000000 16 H 0.000000 0.000000 0.000000 0.860927 Mulliken charges: 1 1 C -0.156646 2 C -0.256200 3 C -0.245267 4 C -0.245276 5 C -0.256197 6 C -0.156643 7 H 0.132029 8 H 0.132527 9 H 0.132459 10 H 0.122039 11 H 0.139057 12 H 0.132026 13 H 0.132540 14 H 0.132442 15 H 0.122038 16 H 0.139073 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024616 2 C 0.015399 3 C 0.009229 4 C 0.009205 5 C 0.015400 6 C -0.024617 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -0.3716 Z= 0.0002 Tot= 0.3716 N-N= 1.464415446417D+02 E-N=-2.509580030852D+02 KE=-2.116772446211D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RPM6|ZDO|C6H10|YW14115|16-Dec-2017 |0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-2.1163510141,0.5902255499,-0.0993116787|C,-0.62406 19813,0.5111184276,-0.2383019186|C,0.081054447,1.7858113061,0.25239373 93|C,-0.643243027,3.0406801498,-0.2535058823|C,-2.0999795245,3.0674527 971,0.2364396831|C,-2.7774507886,1.7353389662,0.0985621784|H,-2.636468 6836,-0.3619243347,-0.187243642|H,-0.2370820554,-0.3666554258,0.315854 1817|H,0.1062182722,1.7923238222,1.359165035|H,-0.1132137283,3.9499271 232,0.0821184737|H,-2.1328224451,3.3728735171,1.3036320899|H,-3.862035 6803,1.7608776924,0.1873606164|H,-2.6665615936,3.8407416063,-0.3188747 736|H,-0.6244323472,3.059569235,-1.3602572925|H,1.1336692907,1.7902113 836,-0.0826768076|H,-0.3767058511,0.3310955242,-1.3058574822||Version= EM64W-G09RevD.01|State=1-A|HF=-0.0061851|RMSD=7.433e-009|RMSF=1.570e-0 05|Dipole=0.1265441,0.0732442,-0.0000883|PG=C01 [X(C6H10)]||@ ... IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 17:15:30 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex1\PRODUCT.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1163510141,0.5902255499,-0.0993116787 C,0,-0.6240619813,0.5111184276,-0.2383019186 C,0,0.081054447,1.7858113061,0.2523937393 C,0,-0.643243027,3.0406801498,-0.2535058823 C,0,-2.0999795245,3.0674527971,0.2364396831 C,0,-2.7774507886,1.7353389662,0.0985621784 H,0,-2.6364686836,-0.3619243347,-0.187243642 H,0,-0.2370820554,-0.3666554258,0.3158541817 H,0,0.1062182722,1.7923238222,1.359165035 H,0,-0.1132137283,3.9499271232,0.0821184737 H,0,-2.1328224451,3.3728735171,1.3036320899 H,0,-3.8620356803,1.7608776924,0.1873606164 H,0,-2.6665615936,3.8407416063,-0.3188747736 H,0,-0.6244323472,3.059569235,-1.3602572925 H,0,1.1336692907,1.7902113836,-0.0826768076 H,0,-0.3767058511,0.3310955242,-1.3058574822 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5008 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.337 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0885 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5371 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1078 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.1105 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5347 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1071 calculate D2E/DX2 analytically ! ! R9 R(3,15) 1.1047 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5372 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1047 calculate D2E/DX2 analytically ! ! R12 R(4,14) 1.1071 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5008 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.1105 calculate D2E/DX2 analytically ! ! R15 R(5,13) 1.1079 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0885 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.4021 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 114.9306 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.6607 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 112.5094 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 110.045 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 108.6048 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 109.702 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 109.8237 calculate D2E/DX2 analytically ! ! A9 A(8,2,16) 105.9388 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 110.8756 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 109.5386 calculate D2E/DX2 analytically ! ! A12 A(2,3,15) 110.095 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 109.6012 calculate D2E/DX2 analytically ! ! A14 A(4,3,15) 110.2715 calculate D2E/DX2 analytically ! ! A15 A(9,3,15) 106.3531 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 110.8814 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 110.2686 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 109.6019 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 110.0921 calculate D2E/DX2 analytically ! ! A20 A(5,4,14) 109.539 calculate D2E/DX2 analytically ! ! A21 A(10,4,14) 106.352 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 112.5222 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 109.823 calculate D2E/DX2 analytically ! ! A24 A(4,5,13) 109.6975 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 108.6049 calculate D2E/DX2 analytically ! ! A26 A(6,5,13) 110.0373 calculate D2E/DX2 analytically ! ! A27 A(11,5,13) 105.9381 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 123.4085 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 121.6588 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 114.9261 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 15.9774 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 138.638 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -105.8146 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -164.9456 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -42.2851 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) 73.2624 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -1.4927 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 179.4927 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 179.4907 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.4761 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -44.2534 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 76.8323 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) -166.5549 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -167.1067 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -46.0209 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) 70.5919 calculate D2E/DX2 analytically ! ! D17 D(16,2,3,4) 76.8438 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,9) -162.0704 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,15) -45.4576 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 59.312 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) -178.4912 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,14) -61.7414 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,5) -61.7368 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,10) 60.46 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,14) 177.2098 calculate D2E/DX2 analytically ! ! D26 D(15,3,4,5) -178.4894 calculate D2E/DX2 analytically ! ! D27 D(15,3,4,10) -56.2926 calculate D2E/DX2 analytically ! ! D28 D(15,3,4,14) 60.4572 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -44.1787 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 76.9267 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,13) -167.0276 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,6) -166.4783 calculate D2E/DX2 analytically ! ! D33 D(10,4,5,11) -45.3729 calculate D2E/DX2 analytically ! ! D34 D(10,4,5,13) 70.6728 calculate D2E/DX2 analytically ! ! D35 D(14,4,5,6) 76.9118 calculate D2E/DX2 analytically ! ! D36 D(14,4,5,11) -161.9828 calculate D2E/DX2 analytically ! ! D37 D(14,4,5,13) -45.9371 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) 15.8993 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,12) -165.0257 calculate D2E/DX2 analytically ! ! D40 D(11,5,6,1) -105.9002 calculate D2E/DX2 analytically ! ! D41 D(11,5,6,12) 73.1748 calculate D2E/DX2 analytically ! ! D42 D(13,5,6,1) 138.5573 calculate D2E/DX2 analytically ! ! D43 D(13,5,6,12) -42.3676 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 -2.116351 0.590226 -0.099312 2 6 0 -0.624062 0.511118 -0.238302 3 6 0 0.081054 1.785811 0.252394 4 6 0 -0.643243 3.040680 -0.253506 5 6 0 -2.099980 3.067453 0.236440 6 6 0 -2.777451 1.735339 0.098562 7 1 0 -2.636469 -0.361924 -0.187244 8 1 0 -0.237082 -0.366655 0.315854 9 1 0 0.106218 1.792324 1.359165 10 1 0 -0.113214 3.949927 0.082118 11 1 0 -2.132822 3.372874 1.303632 12 1 0 -3.862036 1.760878 0.187361 13 1 0 -2.666562 3.840742 -0.318875 14 1 0 -0.624432 3.059569 -1.360257 15 1 0 1.133669 1.790211 -0.082677 16 1 0 -0.376706 0.331096 -1.305857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500834 0.000000 3 C 2.526205 1.537145 0.000000 4 C 2.863311 2.529680 1.534678 0.000000 5 C 2.499930 2.989742 2.529776 1.537155 0.000000 6 C 1.336971 2.499855 2.863086 2.526403 1.500835 7 H 1.088505 2.194218 3.491559 3.943990 3.496849 8 H 2.149334 1.107849 2.176775 3.478372 3.907658 9 H 2.917535 2.174097 1.107076 2.172739 2.784560 10 H 3.915746 3.491281 2.179480 1.104674 2.179407 11 H 3.116352 3.583791 2.919781 2.180339 1.110522 12 H 2.121326 3.496793 3.943705 3.491831 2.194172 13 H 3.304057 3.907005 3.478287 2.176738 1.107865 14 H 3.148565 2.784490 2.172743 1.107072 2.174107 15 H 3.464517 2.179430 1.104667 2.179512 3.491370 16 H 2.132901 1.110526 2.180342 2.918961 3.582737 6 7 8 9 10 6 C 0.000000 7 H 2.121338 0.000000 8 H 3.304402 2.451568 0.000000 9 H 3.147684 3.815036 2.422301 0.000000 10 H 3.464510 5.003142 4.324680 2.516794 0.000000 11 H 2.132899 4.052787 4.307391 2.741263 2.429795 12 H 1.088514 2.479643 4.205139 4.137772 4.342428 13 H 2.149249 4.204835 4.899739 3.834076 2.586948 14 H 2.918429 4.138945 3.833850 3.087883 1.770460 15 H 3.915702 4.342414 2.586476 1.770471 2.499249 16 H 3.115746 2.614976 1.770960 3.077458 3.884823 11 12 13 14 15 11 H 0.000000 12 H 2.614339 0.000000 13 H 1.770962 2.451788 0.000000 14 H 3.077289 3.816254 2.421776 0.000000 15 H 3.885439 5.003084 4.324606 2.516824 0.000000 16 H 4.375591 4.052345 4.305251 2.740237 2.430313 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 0.667512 1.306846 0.043754 2 6 0 1.490466 0.053764 0.114713 3 6 0 0.700668 -1.193930 -0.312244 4 6 0 -0.701388 -1.193713 0.311836 5 6 0 -1.490507 0.054772 -0.114097 6 6 0 -0.666575 1.307261 -0.044007 7 1 0 1.237682 2.233166 0.084759 8 1 0 2.395029 0.157288 -0.516460 9 1 0 0.615978 -1.218836 -1.415796 10 1 0 -1.250087 -2.107147 0.020504 11 1 0 -1.858832 -0.069267 -1.154391 12 1 0 -1.236096 2.233960 -0.085691 13 1 0 -2.394223 0.159030 0.518195 14 1 0 -0.616727 -1.219591 1.415363 15 1 0 1.248807 -2.107930 -0.021663 16 1 0 1.857404 -0.070670 1.155454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111468 4.5413475 2.5447283 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 146.4415446417 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex1\PRODUCT.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) = -0.618505943100E-02 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9997 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=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.36D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.21D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 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 -- -1.07419 -0.94992 -0.94373 -0.78955 -0.76555 Alpha occ. eigenvalues -- -0.64367 -0.61394 -0.55266 -0.52876 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47826 -0.47267 -0.41842 -0.41194 Alpha occ. eigenvalues -- -0.40130 -0.34559 Alpha virt. eigenvalues -- 0.05573 0.15171 0.15376 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21340 0.21871 0.22412 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156646 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.256200 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.245267 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245276 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.256197 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156643 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867971 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867473 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867541 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877961 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.860943 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867974 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.867460 0.000000 0.000000 0.000000 14 H 0.000000 0.867558 0.000000 0.000000 15 H 0.000000 0.000000 0.877962 0.000000 16 H 0.000000 0.000000 0.000000 0.860927 Mulliken charges: 1 1 C -0.156646 2 C -0.256200 3 C -0.245267 4 C -0.245276 5 C -0.256197 6 C -0.156643 7 H 0.132029 8 H 0.132527 9 H 0.132459 10 H 0.122039 11 H 0.139057 12 H 0.132026 13 H 0.132540 14 H 0.132442 15 H 0.122038 16 H 0.139073 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024616 2 C 0.015399 3 C 0.009229 4 C 0.009205 5 C 0.015400 6 C -0.024617 APT charges: 1 1 C -0.129142 2 C -0.292120 3 C -0.217295 4 C -0.217299 5 C -0.292164 6 C -0.129095 7 H 0.139668 8 H 0.134521 9 H 0.117552 10 H 0.113940 11 H 0.132873 12 H 0.139654 13 H 0.134531 14 H 0.117535 15 H 0.113941 16 H 0.132872 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010527 2 C -0.024727 3 C 0.014197 4 C 0.014176 5 C -0.024760 6 C 0.010560 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -0.3716 Z= 0.0002 Tot= 0.3716 N-N= 1.464415446417D+02 E-N=-2.509580030803D+02 KE=-2.116772446297D+01 Exact polarizability: 59.569 -0.007 39.687 2.192 -0.003 28.854 Approx polarizability: 42.264 -0.005 26.398 1.781 -0.003 20.192 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 --- -2.4228 -0.6894 -0.0319 0.0121 0.6177 1.5291 Low frequencies --- 119.3879 243.5835 343.3622 Diagonal vibrational polarizability: 3.6260923 1.9676363 6.5521645 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 -- 119.3879 243.5835 343.3622 Red. masses -- 1.7421 1.7373 1.8424 Frc consts -- 0.0146 0.0607 0.1280 IR Inten -- 0.8569 0.2426 0.0135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.09 0.00 0.02 -0.06 -0.01 -0.02 0.18 2 6 0.02 0.01 -0.14 0.01 0.04 -0.05 0.05 0.01 -0.04 3 6 -0.01 -0.04 0.06 0.06 -0.05 0.13 0.01 0.01 0.02 4 6 -0.01 0.04 0.06 -0.06 -0.05 -0.13 -0.01 0.01 -0.02 5 6 0.02 -0.01 -0.14 -0.01 0.04 0.05 -0.05 0.01 0.04 6 6 -0.02 0.00 0.09 0.00 0.02 0.06 0.01 -0.02 -0.18 7 1 -0.03 0.00 0.26 0.00 0.03 -0.13 -0.05 -0.01 0.43 8 1 -0.15 0.05 -0.38 -0.05 0.01 -0.16 -0.13 0.12 -0.29 9 1 -0.02 -0.21 0.06 0.25 -0.32 0.12 0.01 -0.03 0.02 10 1 -0.01 0.00 0.19 -0.04 0.03 -0.44 0.01 0.01 -0.05 11 1 0.30 -0.02 -0.24 -0.12 0.15 0.08 -0.35 -0.07 0.17 12 1 -0.03 0.00 0.26 0.00 0.03 0.13 0.05 -0.01 -0.43 13 1 -0.15 -0.05 -0.38 0.05 0.01 0.15 0.13 0.12 0.29 14 1 -0.02 0.21 0.06 -0.25 -0.32 -0.12 -0.01 -0.03 -0.02 15 1 -0.01 0.00 0.19 0.04 0.03 0.44 -0.01 0.01 0.05 16 1 0.30 0.02 -0.24 0.12 0.15 -0.08 0.35 -0.07 -0.16 4 5 6 A A A Frequencies -- 469.4598 480.0995 672.1840 Red. masses -- 2.7740 4.2415 1.7009 Frc consts -- 0.3602 0.5760 0.4528 IR Inten -- 7.2733 0.2504 43.4853 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.10 -0.01 0.01 -0.19 -0.08 0.09 0.12 0.00 2 6 0.05 0.09 -0.01 0.27 0.00 0.04 -0.05 0.05 -0.04 3 6 -0.14 0.16 0.06 0.04 0.17 0.05 -0.03 -0.01 -0.03 4 6 -0.14 -0.16 0.06 -0.04 0.17 -0.05 -0.03 0.01 -0.03 5 6 0.05 -0.09 -0.01 -0.27 0.00 -0.04 -0.05 -0.05 -0.04 6 6 0.11 -0.10 -0.01 -0.01 -0.19 0.08 0.09 -0.12 0.00 7 1 0.03 0.14 -0.05 -0.12 -0.09 -0.25 0.01 0.14 0.31 8 1 -0.04 -0.04 -0.17 0.24 -0.02 0.01 0.11 -0.07 0.20 9 1 -0.31 0.38 0.05 0.07 0.29 0.04 0.10 -0.28 -0.02 10 1 -0.05 -0.13 -0.22 0.13 0.04 0.01 0.00 -0.09 0.27 11 1 0.20 -0.09 -0.08 -0.32 0.07 -0.03 -0.34 -0.01 0.08 12 1 0.03 -0.14 -0.05 0.12 -0.09 0.24 0.01 -0.14 0.31 13 1 -0.04 0.04 -0.17 -0.24 -0.02 -0.01 0.11 0.07 0.20 14 1 -0.31 -0.38 0.05 -0.07 0.29 -0.04 0.10 0.28 -0.01 15 1 -0.05 0.13 -0.22 -0.13 0.04 -0.01 0.00 0.09 0.27 16 1 0.20 0.09 -0.08 0.32 0.07 0.03 -0.34 0.01 0.08 7 8 9 A A A Frequencies -- 764.0124 806.1811 918.5119 Red. masses -- 1.3111 1.3468 2.3140 Frc consts -- 0.4509 0.5157 1.1502 IR Inten -- 31.2949 6.5355 18.5191 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.07 0.00 -0.03 0.02 0.05 0.12 -0.01 2 6 -0.03 0.02 0.03 0.04 0.01 -0.09 -0.12 -0.02 0.01 3 6 -0.01 -0.01 -0.05 0.01 0.04 -0.05 0.09 -0.13 0.04 4 6 -0.01 0.01 -0.05 -0.01 0.04 0.06 0.09 0.13 0.04 5 6 -0.03 -0.02 0.03 -0.04 0.01 0.09 -0.12 0.02 0.01 6 6 0.03 -0.05 0.07 0.00 -0.03 -0.02 0.05 -0.12 -0.01 7 1 0.05 0.07 -0.57 -0.05 -0.01 0.24 0.02 0.12 0.04 8 1 -0.13 0.08 -0.11 0.25 0.02 0.27 -0.23 -0.03 -0.17 9 1 0.15 -0.16 -0.04 0.05 -0.28 -0.03 -0.17 0.21 0.02 10 1 -0.03 -0.04 0.17 0.01 0.11 -0.25 0.10 0.24 -0.44 11 1 0.13 0.11 -0.05 0.33 -0.10 -0.06 0.01 -0.06 -0.03 12 1 0.05 -0.07 -0.57 0.05 -0.01 -0.24 0.02 -0.12 0.04 13 1 -0.13 -0.08 -0.11 -0.25 0.03 -0.27 -0.23 0.03 -0.17 14 1 0.15 0.16 -0.04 -0.05 -0.29 0.03 -0.17 -0.21 0.02 15 1 -0.03 0.04 0.17 -0.01 0.11 0.25 0.10 -0.24 -0.44 16 1 0.13 -0.11 -0.05 -0.33 -0.10 0.06 0.01 0.07 -0.03 10 11 12 A A A Frequencies -- 929.1968 942.4702 960.7041 Red. masses -- 1.6655 1.5034 1.9406 Frc consts -- 0.8473 0.7868 1.0553 IR Inten -- 5.9418 4.4274 0.6152 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.06 0.02 0.01 -0.08 0.00 -0.05 -0.11 2 6 0.08 0.03 -0.03 -0.03 0.00 0.11 -0.09 -0.04 0.01 3 6 0.06 -0.10 0.03 -0.02 0.01 -0.05 -0.07 0.10 0.05 4 6 -0.07 -0.10 -0.03 -0.02 -0.01 -0.05 0.07 0.10 -0.05 5 6 -0.08 0.03 0.03 -0.03 0.00 0.11 0.09 -0.04 -0.01 6 6 -0.01 0.05 0.06 0.02 -0.01 -0.08 0.00 -0.05 0.11 7 1 -0.05 0.06 0.48 0.00 0.00 0.34 0.01 -0.09 0.54 8 1 0.15 -0.03 0.09 -0.22 -0.03 -0.22 -0.15 -0.23 -0.14 9 1 -0.05 0.20 0.02 0.34 0.02 -0.06 0.02 0.07 0.02 10 1 -0.11 -0.14 0.29 -0.13 0.01 0.14 0.15 0.05 -0.12 11 1 0.05 0.20 -0.04 0.32 -0.10 -0.03 -0.02 0.12 0.01 12 1 0.05 0.06 -0.48 0.00 0.00 0.33 -0.01 -0.09 -0.54 13 1 -0.15 -0.03 -0.09 -0.22 0.03 -0.22 0.16 -0.23 0.14 14 1 0.05 0.20 -0.02 0.34 -0.02 -0.06 -0.02 0.07 -0.02 15 1 0.11 -0.14 -0.29 -0.13 -0.01 0.14 -0.15 0.05 0.12 16 1 -0.05 0.20 0.04 0.32 0.10 -0.03 0.02 0.12 -0.01 13 14 15 A A A Frequencies -- 995.0514 1027.9085 1071.6940 Red. masses -- 1.9159 2.1212 2.0046 Frc consts -- 1.1177 1.3205 1.3565 IR Inten -- 15.7967 9.1536 0.9080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.00 0.04 0.15 0.03 -0.02 -0.05 0.11 2 6 0.14 0.02 0.02 0.10 -0.10 -0.01 -0.05 0.01 -0.11 3 6 -0.05 -0.10 -0.02 -0.06 0.01 0.03 -0.02 0.02 0.12 4 6 -0.05 0.10 -0.02 0.06 0.01 -0.03 0.02 0.02 -0.12 5 6 0.14 -0.02 0.02 -0.10 -0.10 0.01 0.05 0.01 0.11 6 6 -0.05 -0.08 0.00 -0.04 0.15 -0.03 0.02 -0.05 -0.11 7 1 -0.32 0.23 -0.03 0.24 0.01 -0.03 -0.01 -0.04 -0.21 8 1 0.15 0.01 0.09 0.13 -0.42 0.02 0.09 -0.30 0.07 9 1 0.04 0.05 -0.02 0.03 -0.02 0.01 -0.08 0.28 0.08 10 1 -0.41 0.30 -0.05 0.35 -0.17 -0.09 0.01 -0.04 0.13 11 1 0.04 -0.03 0.03 -0.05 -0.17 0.01 0.29 0.33 -0.06 12 1 -0.32 -0.23 -0.03 -0.24 0.01 0.03 0.02 -0.04 0.21 13 1 0.15 -0.01 0.09 -0.13 -0.42 -0.02 -0.09 -0.30 -0.07 14 1 0.04 -0.05 -0.02 -0.03 -0.02 -0.01 0.08 0.28 -0.08 15 1 -0.41 -0.30 -0.05 -0.36 -0.17 0.09 -0.01 -0.04 -0.13 16 1 0.04 0.03 0.03 0.04 -0.17 -0.01 -0.29 0.33 0.05 16 17 18 A A A Frequencies -- 1108.9380 1122.2324 1156.1624 Red. masses -- 1.1195 1.2312 1.1446 Frc consts -- 0.8111 0.9136 0.9015 IR Inten -- 4.2327 1.7865 0.9644 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.05 -0.01 0.00 -0.01 0.03 -0.03 -0.01 2 6 0.02 -0.01 0.04 -0.04 -0.03 -0.05 -0.03 0.05 -0.03 3 6 -0.01 -0.01 0.00 0.07 0.02 0.02 0.00 -0.01 0.03 4 6 -0.01 0.01 0.00 -0.07 0.02 -0.02 0.00 0.01 0.03 5 6 0.02 0.01 0.04 0.04 -0.03 0.05 -0.03 -0.05 -0.03 6 6 0.00 -0.02 -0.05 0.01 0.00 0.01 0.03 0.03 -0.01 7 1 -0.09 0.06 0.11 0.14 -0.10 0.01 0.23 -0.14 0.02 8 1 -0.03 0.35 0.02 -0.02 0.37 0.04 -0.01 0.48 0.07 9 1 -0.26 -0.18 0.02 0.27 0.24 -0.01 0.17 0.19 0.01 10 1 0.13 -0.07 -0.01 0.32 -0.22 0.03 -0.28 0.16 0.02 11 1 0.08 0.46 -0.05 0.09 -0.17 0.04 -0.10 0.05 -0.01 12 1 -0.09 -0.06 0.11 -0.14 -0.10 -0.01 0.23 0.14 0.02 13 1 -0.03 -0.35 0.02 0.02 0.37 -0.04 -0.01 -0.48 0.07 14 1 -0.26 0.18 0.02 -0.27 0.23 0.01 0.17 -0.19 0.01 15 1 0.13 0.07 -0.01 -0.32 -0.22 -0.03 -0.28 -0.16 0.02 16 1 0.08 -0.46 -0.05 -0.09 -0.17 -0.04 -0.10 -0.05 -0.01 19 20 21 A A A Frequencies -- 1168.7764 1184.4736 1193.3429 Red. masses -- 1.2398 1.4381 1.3887 Frc consts -- 0.9979 1.1888 1.1651 IR Inten -- 0.1102 1.4549 0.1891 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.00 0.00 0.02 -0.02 0.04 -0.01 2 6 0.01 0.05 0.02 -0.01 -0.03 0.01 -0.02 -0.07 -0.05 3 6 -0.05 -0.04 -0.05 0.08 0.01 -0.11 0.03 0.06 0.06 4 6 0.05 -0.04 0.05 -0.08 0.01 0.11 0.03 -0.06 0.06 5 6 -0.01 0.05 -0.02 0.01 -0.03 -0.01 -0.02 0.07 -0.05 6 6 0.01 -0.02 -0.01 0.00 0.00 -0.02 -0.02 -0.04 -0.01 7 1 -0.34 0.20 -0.03 0.32 -0.20 0.00 -0.17 0.11 -0.01 8 1 -0.03 -0.01 -0.04 -0.01 -0.16 -0.04 0.03 -0.17 0.01 9 1 0.15 -0.04 -0.06 0.22 -0.04 -0.09 0.36 0.25 0.02 10 1 0.42 -0.23 -0.07 -0.03 0.04 -0.04 -0.07 0.02 0.04 11 1 0.02 0.26 -0.04 -0.07 0.49 -0.04 -0.04 0.46 -0.08 12 1 0.34 0.20 0.03 -0.32 -0.20 0.00 -0.17 -0.11 -0.01 13 1 0.03 -0.01 0.04 0.01 -0.16 0.04 0.03 0.17 0.01 14 1 -0.15 -0.04 0.06 -0.22 -0.04 0.09 0.36 -0.25 0.02 15 1 -0.42 -0.23 0.07 0.03 0.04 0.04 -0.07 -0.02 0.04 16 1 -0.02 0.26 0.04 0.07 0.49 0.04 -0.04 -0.46 -0.08 22 23 24 A A A Frequencies -- 1226.0262 1268.1816 1269.7449 Red. masses -- 1.0650 1.0977 1.1221 Frc consts -- 0.9432 1.0401 1.0659 IR Inten -- 0.9953 58.6908 0.0174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.02 0.00 0.01 -0.06 0.01 -0.02 -0.07 0.00 -0.02 3 6 -0.03 0.00 0.03 0.00 0.00 0.00 0.01 0.00 0.00 4 6 0.03 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 -0.02 0.00 -0.01 -0.06 -0.01 -0.02 0.07 0.00 0.02 6 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.23 -0.15 0.01 0.03 -0.01 0.00 -0.06 0.03 0.00 8 1 -0.01 0.31 0.03 0.26 -0.04 0.41 0.25 -0.04 0.41 9 1 -0.43 -0.20 0.06 0.01 -0.06 0.00 -0.11 0.03 0.00 10 1 0.18 -0.10 -0.02 -0.01 0.03 -0.07 0.07 -0.02 -0.07 11 1 0.03 0.23 -0.06 0.46 -0.03 -0.18 -0.45 0.04 0.18 12 1 -0.23 -0.15 -0.01 0.03 0.01 0.00 0.06 0.03 0.00 13 1 0.01 0.31 -0.03 0.27 0.04 0.42 -0.25 -0.04 -0.40 14 1 0.43 -0.20 -0.06 0.01 0.06 0.00 0.11 0.03 0.00 15 1 -0.18 -0.10 0.02 -0.01 -0.03 -0.08 -0.07 -0.03 0.06 16 1 -0.03 0.23 0.06 0.45 0.03 -0.18 0.46 0.04 -0.18 25 26 27 A A A Frequencies -- 1283.5033 1289.0007 1293.2775 Red. masses -- 2.0723 1.1004 1.2389 Frc consts -- 2.0114 1.0772 1.2209 IR Inten -- 0.0373 19.3808 8.7683 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 2 6 -0.03 -0.10 0.00 -0.01 0.01 0.00 -0.01 0.04 0.00 3 6 0.17 0.08 0.00 -0.03 0.04 0.04 0.00 -0.08 -0.03 4 6 -0.17 0.08 0.00 0.03 0.04 -0.04 0.00 0.08 -0.03 5 6 0.03 -0.10 0.00 0.01 0.01 0.00 -0.01 -0.04 0.00 6 6 0.00 0.03 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 7 1 -0.38 0.26 -0.03 0.02 -0.02 0.00 -0.01 0.00 0.00 8 1 -0.10 -0.09 -0.12 0.04 0.02 0.07 0.03 -0.10 0.04 9 1 -0.33 -0.24 0.05 0.27 -0.41 0.01 -0.17 0.48 -0.02 10 1 0.09 -0.10 0.10 -0.04 -0.10 0.48 0.11 -0.15 0.41 11 1 0.07 0.04 -0.04 -0.07 0.02 0.02 0.06 0.10 -0.04 12 1 0.38 0.26 0.03 -0.02 -0.02 0.00 -0.01 0.00 0.00 13 1 0.10 -0.09 0.12 -0.04 0.02 -0.07 0.03 0.10 0.04 14 1 0.33 -0.24 -0.05 -0.27 -0.41 -0.01 -0.17 -0.48 -0.02 15 1 -0.09 -0.10 -0.10 0.04 -0.10 -0.48 0.11 0.15 0.41 16 1 -0.07 0.04 0.04 0.07 0.02 -0.02 0.06 -0.10 -0.04 28 29 30 A A A Frequencies -- 1308.1763 1323.8281 1344.8350 Red. masses -- 1.8254 1.2996 1.7431 Frc consts -- 1.8406 1.3419 1.8574 IR Inten -- 11.6333 3.9987 25.1869 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 -0.05 0.04 -0.01 0.00 -0.05 0.00 2 6 0.02 0.14 0.01 0.01 0.07 0.02 -0.02 0.15 0.02 3 6 -0.08 -0.08 0.03 0.05 0.03 -0.01 0.08 -0.01 -0.01 4 6 -0.08 0.08 0.03 0.05 -0.03 -0.01 -0.08 -0.01 0.01 5 6 0.02 -0.14 0.01 0.01 -0.07 0.02 0.02 0.15 -0.02 6 6 0.01 0.06 0.00 -0.05 -0.04 -0.01 0.00 -0.05 0.00 7 1 0.05 -0.06 0.01 0.35 -0.22 0.03 0.21 -0.17 0.02 8 1 0.01 -0.21 -0.05 -0.01 -0.32 -0.06 -0.03 -0.39 -0.09 9 1 0.37 -0.07 0.00 -0.21 -0.11 0.01 -0.16 -0.12 0.02 10 1 0.28 -0.04 -0.34 -0.27 0.15 0.04 0.24 -0.19 0.06 11 1 -0.05 0.26 -0.02 0.00 0.24 -0.03 0.02 -0.31 0.03 12 1 0.05 0.06 0.01 0.35 0.22 0.03 -0.21 -0.17 -0.02 13 1 0.01 0.21 -0.05 0.00 0.32 -0.06 0.03 -0.39 0.09 14 1 0.37 0.07 0.00 -0.21 0.11 0.01 0.16 -0.12 -0.02 15 1 0.28 0.04 -0.34 -0.27 -0.15 0.04 -0.24 -0.19 -0.06 16 1 -0.05 -0.26 -0.02 0.00 -0.24 -0.03 -0.02 -0.31 -0.03 31 32 33 A A A Frequencies -- 1354.3572 1801.0772 2663.6758 Red. masses -- 2.0051 9.2585 1.0776 Frc consts -- 2.1669 17.6951 4.5048 IR Inten -- 1.0835 0.6453 1.2714 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 -0.01 0.60 -0.07 0.04 0.00 0.00 0.00 2 6 0.07 -0.09 0.00 -0.06 0.03 0.00 -0.01 -0.01 0.04 3 6 -0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 0.02 -0.03 4 6 -0.06 0.04 0.00 0.00 0.00 0.00 0.01 0.02 0.03 5 6 0.07 0.09 0.00 0.06 0.03 0.00 0.01 -0.01 -0.04 6 6 -0.09 -0.14 -0.01 -0.60 -0.07 -0.04 0.00 0.00 0.00 7 1 0.45 -0.24 0.03 0.10 0.23 0.00 -0.01 -0.01 0.00 8 1 0.05 0.13 0.05 -0.02 0.19 -0.06 0.29 0.03 -0.18 9 1 0.18 0.11 -0.01 -0.01 0.00 0.00 0.02 0.02 0.36 10 1 0.31 -0.18 0.00 0.03 -0.02 0.01 -0.14 -0.23 -0.06 11 1 0.03 -0.07 0.01 0.04 0.11 -0.07 0.16 0.05 0.38 12 1 0.45 0.24 0.03 -0.10 0.23 0.00 0.01 -0.01 0.00 13 1 0.05 -0.13 0.05 0.03 0.19 0.06 -0.29 0.03 0.18 14 1 0.18 -0.11 -0.01 0.01 0.00 0.00 -0.02 0.02 -0.37 15 1 0.31 0.18 0.00 -0.03 -0.02 -0.01 0.14 -0.23 0.06 16 1 0.03 0.07 0.01 -0.04 0.11 0.07 -0.15 0.05 -0.38 34 35 36 A A A Frequencies -- 2665.5798 2678.0558 2686.6539 Red. masses -- 1.0803 1.0863 1.0898 Frc consts -- 4.5223 4.5901 4.6346 IR Inten -- 26.6203 10.3441 77.7542 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 0.05 -0.01 -0.01 0.04 0.01 0.01 -0.02 3 6 -0.01 0.01 -0.02 0.01 -0.02 0.04 -0.02 0.03 -0.04 4 6 -0.01 -0.01 -0.02 -0.01 -0.02 -0.04 -0.02 -0.03 -0.04 5 6 -0.01 0.01 0.05 0.01 -0.01 -0.04 0.01 -0.01 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 8 1 0.35 0.03 -0.22 0.28 0.03 -0.17 -0.20 -0.02 0.13 9 1 0.01 0.01 0.24 -0.02 -0.03 -0.39 0.02 0.03 0.39 10 1 0.10 0.17 0.04 0.18 0.30 0.08 0.25 0.42 0.11 11 1 -0.18 -0.06 -0.44 0.12 0.03 0.29 0.08 0.02 0.17 12 1 -0.01 0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 13 1 0.35 -0.03 -0.21 -0.28 0.03 0.17 -0.20 0.02 0.13 14 1 0.01 -0.01 0.23 0.02 -0.03 0.39 0.02 -0.03 0.39 15 1 0.10 -0.17 0.04 -0.18 0.30 -0.08 0.25 -0.42 0.11 16 1 -0.18 0.06 -0.44 -0.12 0.04 -0.29 0.08 -0.02 0.17 37 38 39 A A A Frequencies -- 2738.6339 2740.0692 2743.7736 Red. masses -- 1.0475 1.0491 1.0447 Frc consts -- 4.6287 4.6406 4.6337 IR Inten -- 57.5581 2.4658 25.4695 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.04 0.00 -0.01 0.04 0.00 0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.03 -0.02 4 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.03 0.02 5 6 -0.04 0.00 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.04 -0.06 0.00 0.06 0.09 0.00 0.01 0.02 0.00 8 1 0.41 0.05 -0.29 -0.42 -0.05 0.30 0.00 0.00 0.00 9 1 0.00 0.00 -0.04 0.00 0.00 -0.01 0.04 0.00 0.46 10 1 0.05 0.09 0.03 0.02 0.03 0.01 0.27 0.44 0.15 11 1 0.15 0.06 0.44 0.15 0.06 0.44 -0.01 0.00 -0.04 12 1 -0.04 0.06 0.00 -0.06 0.09 0.00 -0.01 0.02 0.00 13 1 0.42 -0.05 -0.30 0.41 -0.05 -0.29 0.00 0.00 0.00 14 1 0.00 0.00 -0.04 0.00 0.00 0.01 -0.04 0.00 -0.46 15 1 0.05 -0.09 0.03 -0.02 0.04 -0.01 -0.27 0.44 -0.15 16 1 0.15 -0.06 0.44 -0.15 0.06 -0.45 0.01 0.00 0.04 40 41 42 A A A Frequencies -- 2745.7888 2747.7344 2759.5529 Red. masses -- 1.0665 1.0550 1.0771 Frc consts -- 4.7373 4.6928 4.8326 IR Inten -- 83.7700 25.2026 48.8909 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.00 0.01 0.01 0.00 -0.03 -0.05 0.00 2 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 3 6 -0.01 0.01 0.01 -0.02 0.02 0.03 0.00 0.00 0.00 4 6 -0.01 -0.01 0.01 -0.02 -0.02 0.03 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 6 6 -0.03 0.04 0.00 0.01 -0.01 0.00 0.03 -0.05 0.00 7 1 0.36 0.57 0.02 -0.10 -0.17 -0.01 0.37 0.59 0.03 8 1 0.04 0.00 -0.03 -0.05 0.00 0.04 0.08 0.01 -0.05 9 1 -0.01 0.00 -0.16 -0.04 -0.01 -0.51 0.00 0.00 -0.02 10 1 0.07 0.11 0.04 0.21 0.35 0.12 -0.01 -0.02 -0.01 11 1 0.00 0.00 0.00 -0.04 -0.01 -0.10 -0.02 -0.01 -0.06 12 1 0.36 -0.57 0.03 -0.10 0.17 -0.01 -0.37 0.59 -0.03 13 1 0.04 0.00 -0.03 -0.04 0.00 0.04 -0.08 0.01 0.05 14 1 -0.01 0.00 -0.16 -0.04 0.01 -0.51 0.00 0.00 0.02 15 1 0.07 -0.11 0.04 0.21 -0.35 0.12 0.01 -0.02 0.01 16 1 0.00 0.00 0.00 -0.04 0.01 -0.10 0.02 -0.01 0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 383.07896 397.40214 709.20781 X 1.00000 -0.00021 0.00247 Y 0.00021 1.00000 -0.00001 Z -0.00247 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22610 0.21795 0.12213 Rotational constants (GHZ): 4.71115 4.54135 2.54473 Zero-point vibrational energy 356542.5 (Joules/Mol) 85.21571 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.77 350.46 494.02 675.45 690.76 (Kelvin) 967.12 1099.24 1159.91 1321.53 1336.91 1356.00 1382.24 1431.66 1478.93 1541.93 1595.51 1614.64 1663.46 1681.61 1704.19 1716.95 1763.98 1824.63 1826.88 1846.67 1854.58 1860.74 1882.17 1904.69 1934.92 1948.62 2591.35 3832.43 3835.17 3853.12 3865.49 3940.28 3942.34 3947.67 3950.57 3953.37 3970.38 Zero-point correction= 0.135800 (Hartree/Particle) Thermal correction to Energy= 0.141496 Thermal correction to Enthalpy= 0.142440 Thermal correction to Gibbs Free Energy= 0.106833 Sum of electronic and zero-point Energies= 0.129615 Sum of electronic and thermal Energies= 0.135311 Sum of electronic and thermal Enthalpies= 0.136255 Sum of electronic and thermal Free Energies= 0.100648 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.790 21.905 74.940 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.012 15.944 9.629 Vibration 1 0.609 1.933 3.110 Vibration 2 0.659 1.773 1.777 Vibration 3 0.722 1.589 1.196 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.724785D-49 -49.139791 -113.148549 Total V=0 0.210711D+14 13.323687 30.678923 Vib (Bot) 0.210824D-61 -61.676080 -142.014423 Vib (Bot) 1 0.171195D+01 0.233492 0.537634 Vib (Bot) 2 0.803661D+00 -0.094927 -0.218577 Vib (Bot) 3 0.539632D+00 -0.267903 -0.616868 Vib (Bot) 4 0.359458D+00 -0.444352 -1.023158 Vib (Bot) 5 0.348329D+00 -0.458011 -1.054609 Vib (V=0) 0.612910D+01 0.787397 1.813049 Vib (V=0) 1 0.228347D+01 0.358596 0.825698 Vib (V=0) 2 0.144650D+01 0.160320 0.369150 Vib (V=0) 3 0.123566D+01 0.091901 0.211609 Vib (V=0) 4 0.111580D+01 0.047586 0.109572 Vib (V=0) 5 0.110937D+01 0.045077 0.103793 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117623D+06 5.070492 11.675240 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005166 0.000011931 -0.000006040 2 6 0.000004571 -0.000002554 -0.000021404 3 6 -0.000053193 0.000027114 0.000013985 4 6 -0.000003511 -0.000058408 -0.000011933 5 6 -0.000000745 0.000007039 0.000019583 6 6 0.000006152 -0.000011120 0.000005959 7 1 0.000004602 -0.000000075 -0.000004508 8 1 0.000000353 -0.000004875 0.000008100 9 1 0.000013310 -0.000004581 -0.000013663 10 1 0.000011478 0.000027602 -0.000003735 11 1 -0.000002595 -0.000007807 -0.000013755 12 1 0.000002407 0.000004109 0.000002402 13 1 -0.000003561 0.000004638 -0.000004473 14 1 0.000002488 0.000010816 0.000013299 15 1 0.000029217 -0.000002549 0.000001182 16 1 -0.000005808 -0.000001280 0.000015001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058408 RMS 0.000015701 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027472 RMS 0.000006231 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 --- 0.00116 0.00302 0.00700 0.01599 0.01692 Eigenvalues --- 0.02777 0.03063 0.03094 0.03286 0.03378 Eigenvalues --- 0.03419 0.03961 0.04497 0.05969 0.06622 Eigenvalues --- 0.06831 0.07626 0.07642 0.07832 0.09214 Eigenvalues --- 0.09507 0.10803 0.10837 0.14154 0.15159 Eigenvalues --- 0.15896 0.24479 0.24780 0.25342 0.25396 Eigenvalues --- 0.25457 0.25487 0.25957 0.27120 0.27346 Eigenvalues --- 0.27977 0.32126 0.36331 0.36525 0.38199 Eigenvalues --- 0.43745 0.71695 Angle between quadratic step and forces= 77.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00047126 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83617 0.00000 0.00000 0.00001 0.00001 2.83618 R2 2.52651 -0.00001 0.00000 -0.00002 -0.00002 2.52649 R3 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 R4 2.90478 0.00000 0.00000 0.00002 0.00002 2.90481 R5 2.09353 0.00001 0.00000 0.00005 0.00005 2.09358 R6 2.09859 -0.00002 0.00000 -0.00008 -0.00008 2.09851 R7 2.90012 -0.00001 0.00000 -0.00012 -0.00012 2.90000 R8 2.09207 -0.00001 0.00000 -0.00005 -0.00005 2.09202 R9 2.08752 0.00003 0.00000 0.00013 0.00013 2.08765 R10 2.90480 0.00000 0.00000 0.00000 0.00000 2.90481 R11 2.08753 0.00003 0.00000 0.00012 0.00012 2.08765 R12 2.09206 -0.00001 0.00000 -0.00004 -0.00004 2.09202 R13 2.83617 0.00000 0.00000 0.00001 0.00001 2.83618 R14 2.09858 -0.00002 0.00000 -0.00007 -0.00007 2.09851 R15 2.09356 0.00001 0.00000 0.00002 0.00002 2.09358 R16 2.05699 0.00000 0.00000 -0.00001 -0.00001 2.05698 A1 2.15377 0.00000 0.00000 0.00007 0.00007 2.15385 A2 2.00592 -0.00001 0.00000 -0.00009 -0.00009 2.00583 A3 2.12338 0.00000 0.00000 0.00002 0.00002 2.12340 A4 1.96366 0.00000 0.00000 0.00008 0.00007 1.96373 A5 1.92065 0.00000 0.00000 -0.00012 -0.00012 1.92053 A6 1.89551 0.00000 0.00000 0.00002 0.00002 1.89553 A7 1.91466 0.00000 0.00000 -0.00006 -0.00006 1.91460 A8 1.91679 0.00000 0.00000 0.00006 0.00006 1.91684 A9 1.84898 0.00000 0.00000 0.00003 0.00003 1.84901 A10 1.93514 0.00000 0.00000 0.00007 0.00007 1.93521 A11 1.91181 0.00000 0.00000 0.00002 0.00002 1.91183 A12 1.92152 0.00000 0.00000 -0.00005 -0.00005 1.92148 A13 1.91290 0.00000 0.00000 0.00012 0.00012 1.91302 A14 1.92460 0.00000 0.00000 0.00005 0.00005 1.92465 A15 1.85621 -0.00001 0.00000 -0.00022 -0.00022 1.85599 A16 1.93525 0.00000 0.00000 -0.00003 -0.00003 1.93521 A17 1.92455 0.00000 0.00000 0.00010 0.00010 1.92465 A18 1.91291 0.00000 0.00000 0.00011 0.00011 1.91302 A19 1.92147 0.00000 0.00000 0.00001 0.00001 1.92148 A20 1.91182 0.00000 0.00000 0.00002 0.00002 1.91183 A21 1.85619 -0.00001 0.00000 -0.00020 -0.00020 1.85599 A22 1.96388 0.00000 0.00000 -0.00015 -0.00015 1.96373 A23 1.91677 0.00000 0.00000 0.00007 0.00007 1.91684 A24 1.91458 0.00000 0.00000 0.00002 0.00002 1.91460 A25 1.89551 0.00000 0.00000 0.00002 0.00002 1.89553 A26 1.92051 0.00000 0.00000 0.00002 0.00002 1.92053 A27 1.84897 0.00000 0.00000 0.00004 0.00004 1.84901 A28 2.15388 0.00000 0.00000 -0.00004 -0.00004 2.15385 A29 2.12335 0.00000 0.00000 0.00005 0.00005 2.12340 A30 2.00584 -0.00001 0.00000 -0.00001 -0.00001 2.00583 D1 0.27886 0.00000 0.00000 -0.00093 -0.00093 0.27793 D2 2.41969 0.00000 0.00000 -0.00104 -0.00104 2.41865 D3 -1.84681 0.00000 0.00000 -0.00106 -0.00106 -1.84788 D4 -2.87884 0.00000 0.00000 -0.00085 -0.00085 -2.87970 D5 -0.73801 0.00000 0.00000 -0.00097 -0.00097 -0.73898 D6 1.27867 0.00000 0.00000 -0.00099 -0.00099 1.27768 D7 -0.02605 0.00000 0.00000 0.00035 0.00035 -0.02570 D8 3.13274 0.00000 0.00000 0.00023 0.00023 3.13297 D9 3.13270 0.00000 0.00000 0.00027 0.00027 3.13297 D10 0.00831 0.00000 0.00000 0.00015 0.00015 0.00846 D11 -0.77237 0.00000 0.00000 0.00069 0.00069 -0.77168 D12 1.34098 0.00001 0.00000 0.00089 0.00089 1.34187 D13 -2.90693 0.00000 0.00000 0.00062 0.00062 -2.90632 D14 -2.91656 0.00000 0.00000 0.00083 0.00083 -2.91573 D15 -0.80322 0.00001 0.00000 0.00103 0.00103 -0.80218 D16 1.23206 0.00000 0.00000 0.00076 0.00076 1.23282 D17 1.34118 0.00000 0.00000 0.00080 0.00080 1.34198 D18 -2.82866 0.00000 0.00000 0.00100 0.00100 -2.82766 D19 -0.79339 0.00000 0.00000 0.00073 0.00073 -0.79266 D20 1.03519 0.00000 0.00000 0.00008 0.00008 1.03526 D21 -3.11526 0.00000 0.00000 0.00013 0.00013 -3.11513 D22 -1.07759 0.00000 0.00000 0.00001 0.00001 -1.07759 D23 -1.07751 0.00000 0.00000 -0.00007 -0.00007 -1.07759 D24 1.05523 0.00000 0.00000 -0.00002 -0.00002 1.05520 D25 3.09289 0.00000 0.00000 -0.00014 -0.00014 3.09275 D26 -3.11523 0.00000 0.00000 0.00009 0.00009 -3.11513 D27 -0.98249 0.00000 0.00000 0.00015 0.00015 -0.98234 D28 1.05518 0.00000 0.00000 0.00002 0.00002 1.05520 D29 -0.77106 0.00000 0.00000 -0.00062 -0.00062 -0.77168 D30 1.34262 0.00000 0.00000 -0.00065 -0.00065 1.34198 D31 -2.91518 0.00000 0.00000 -0.00055 -0.00055 -2.91573 D32 -2.90559 0.00000 0.00000 -0.00072 -0.00072 -2.90632 D33 -0.79191 -0.00001 0.00000 -0.00075 -0.00075 -0.79266 D34 1.23347 0.00000 0.00000 -0.00065 -0.00065 1.23282 D35 1.34236 0.00000 0.00000 -0.00049 -0.00049 1.34187 D36 -2.82713 0.00000 0.00000 -0.00052 -0.00052 -2.82766 D37 -0.80175 0.00000 0.00000 -0.00043 -0.00043 -0.80218 D38 0.27749 0.00000 0.00000 0.00043 0.00043 0.27793 D39 -2.88024 0.00000 0.00000 0.00054 0.00054 -2.87970 D40 -1.84831 0.00000 0.00000 0.00043 0.00043 -1.84788 D41 1.27714 0.00000 0.00000 0.00054 0.00054 1.27768 D42 2.41828 0.00000 0.00000 0.00037 0.00037 2.41865 D43 -0.73945 0.00000 0.00000 0.00047 0.00047 -0.73898 Item Value Threshold Converged? 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TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 17:15:36 2017.