Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13104. 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 03-Nov-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 1\finalhexeneiswear.ch k Default route: MaxDisk=10GB --------------------------------------------------- # opt 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 -2.47788 -0.75221 0. H -3.07002 0.18719 0. C -1.12268 -0.75221 0. H -0.58951 0.17549 0.00004 C -3.29907 -2.05499 0.00005 H -4.34267 -1.81878 0.00034 H -3.06277 -2.62559 -0.87372 C -0.3474 -2.08283 -0.00005 H 0.7038 -1.88315 -0.00011 H -0.60372 -2.64493 -0.87369 C -2.58724 -2.87905 1.2573 C -1.08728 -2.88931 1.25736 H -2.91838 -2.43946 2.17491 H -2.92829 -3.89282 1.22792 H -0.76241 -3.90855 1.23472 H -0.75248 -2.45203 2.17474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1105 estimate D2E/DX2 ! ! R2 R(1,3) 1.3552 estimate D2E/DX2 ! ! R3 R(1,5) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,8) 1.54 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 estimate D2E/DX2 ! ! R8 R(5,11) 1.6633 estimate D2E/DX2 ! ! R9 R(8,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,12) 1.667 estimate D2E/DX2 ! ! R12 R(11,12) 1.5 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(11,14) 1.07 estimate D2E/DX2 ! ! R15 R(12,15) 1.07 estimate D2E/DX2 ! ! R16 R(12,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.2249 estimate D2E/DX2 ! ! A2 A(2,1,5) 115.5502 estimate D2E/DX2 ! ! A3 A(3,1,5) 122.2249 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.8865 estimate D2E/DX2 ! ! A5 A(1,3,8) 120.2269 estimate D2E/DX2 ! ! A6 A(4,3,8) 119.8865 estimate D2E/DX2 ! ! A7 A(1,5,6) 109.4712 estimate D2E/DX2 ! ! A8 A(1,5,7) 109.4712 estimate D2E/DX2 ! ! A9 A(1,5,11) 101.0077 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A11 A(6,5,11) 121.7753 estimate D2E/DX2 ! ! A12 A(7,5,11) 104.9839 estimate D2E/DX2 ! ! A13 A(3,8,9) 109.4712 estimate D2E/DX2 ! ! A14 A(3,8,10) 109.4712 estimate D2E/DX2 ! ! A15 A(3,8,12) 101.2182 estimate D2E/DX2 ! ! A16 A(9,8,10) 109.4712 estimate D2E/DX2 ! ! A17 A(9,8,12) 121.7604 estimate D2E/DX2 ! ! A18 A(10,8,12) 104.7973 estimate D2E/DX2 ! ! A19 A(5,11,12) 115.5552 estimate D2E/DX2 ! ! A20 A(5,11,13) 108.1946 estimate D2E/DX2 ! ! A21 A(5,11,14) 108.1946 estimate D2E/DX2 ! ! A22 A(12,11,13) 108.1946 estimate D2E/DX2 ! ! A23 A(12,11,14) 108.1946 estimate D2E/DX2 ! ! A24 A(13,11,14) 108.3096 estimate D2E/DX2 ! ! A25 A(8,12,11) 116.1351 estimate D2E/DX2 ! ! A26 A(8,12,15) 108.0667 estimate D2E/DX2 ! ! A27 A(8,12,16) 108.0667 estimate D2E/DX2 ! ! A28 A(11,12,15) 108.0667 estimate D2E/DX2 ! ! A29 A(11,12,16) 108.0667 estimate D2E/DX2 ! ! A30 A(15,12,16) 108.2052 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0022 estimate D2E/DX2 ! ! D2 D(2,1,3,8) -179.9978 estimate D2E/DX2 ! ! D3 D(5,1,3,4) -179.9954 estimate D2E/DX2 ! ! D4 D(5,1,3,8) 0.0046 estimate D2E/DX2 ! ! D5 D(2,1,5,6) -0.0143 estimate D2E/DX2 ! ! D6 D(2,1,5,7) 119.9857 estimate D2E/DX2 ! ! D7 D(2,1,5,11) -129.6404 estimate D2E/DX2 ! ! D8 D(3,1,5,6) 179.9835 estimate D2E/DX2 ! ! D9 D(3,1,5,7) -60.0165 estimate D2E/DX2 ! ! D10 D(3,1,5,11) 50.3574 estimate D2E/DX2 ! ! D11 D(1,3,8,9) 179.9962 estimate D2E/DX2 ! ! D12 D(1,3,8,10) 59.9962 estimate D2E/DX2 ! ! D13 D(1,3,8,12) -50.2645 estimate D2E/DX2 ! ! D14 D(4,3,8,9) -0.0038 estimate D2E/DX2 ! ! D15 D(4,3,8,10) -120.0038 estimate D2E/DX2 ! ! D16 D(4,3,8,12) 129.7355 estimate D2E/DX2 ! ! D17 D(1,5,11,12) -46.4798 estimate D2E/DX2 ! ! D18 D(1,5,11,13) 74.9518 estimate D2E/DX2 ! ! D19 D(1,5,11,14) -167.9114 estimate D2E/DX2 ! ! D20 D(6,5,11,12) -167.8082 estimate D2E/DX2 ! ! D21 D(6,5,11,13) -46.3766 estimate D2E/DX2 ! ! D22 D(6,5,11,14) 70.7603 estimate D2E/DX2 ! ! D23 D(7,5,11,12) 67.3234 estimate D2E/DX2 ! ! D24 D(7,5,11,13) -171.245 estimate D2E/DX2 ! ! D25 D(7,5,11,14) -54.1081 estimate D2E/DX2 ! ! D26 D(3,8,12,11) 47.4918 estimate D2E/DX2 ! ! D27 D(3,8,12,15) 169.0533 estimate D2E/DX2 ! ! D28 D(3,8,12,16) -74.0696 estimate D2E/DX2 ! ! D29 D(9,8,12,11) 168.9891 estimate D2E/DX2 ! ! D30 D(9,8,12,15) -69.4494 estimate D2E/DX2 ! ! D31 D(9,8,12,16) 47.4277 estimate D2E/DX2 ! ! D32 D(10,8,12,11) -66.3289 estimate D2E/DX2 ! ! D33 D(10,8,12,15) 55.2326 estimate D2E/DX2 ! ! D34 D(10,8,12,16) 172.1097 estimate D2E/DX2 ! ! D35 D(5,11,12,8) -0.2499 estimate D2E/DX2 ! ! D36 D(5,11,12,15) -121.8114 estimate D2E/DX2 ! ! D37 D(5,11,12,16) 121.3115 estimate D2E/DX2 ! ! D38 D(13,11,12,8) -121.6815 estimate D2E/DX2 ! ! D39 D(13,11,12,15) 116.757 estimate D2E/DX2 ! ! D40 D(13,11,12,16) -0.12 estimate D2E/DX2 ! ! D41 D(14,11,12,8) 121.1816 estimate D2E/DX2 ! ! D42 D(14,11,12,15) -0.3798 estimate D2E/DX2 ! ! D43 D(14,11,12,16) -117.2569 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 -2.477876 -0.752212 0.000000 2 1 0 -3.070021 0.187192 0.000000 3 6 0 -1.122676 -0.752212 0.000000 4 1 0 -0.589512 0.175493 0.000036 5 6 0 -3.299072 -2.054993 0.000054 6 1 0 -4.342673 -1.818779 0.000335 7 1 0 -3.062770 -2.625591 -0.873719 8 6 0 -0.347399 -2.082831 -0.000052 9 1 0 0.703803 -1.883145 -0.000111 10 1 0 -0.603717 -2.644930 -0.873692 11 6 0 -2.587244 -2.879048 1.257298 12 6 0 -1.087279 -2.889308 1.257355 13 1 0 -2.918382 -2.439458 2.174907 14 1 0 -2.928287 -3.892817 1.227916 15 1 0 -0.762410 -3.908547 1.234720 16 1 0 -0.752483 -2.452030 2.174743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110457 0.000000 3 C 1.355200 2.162090 0.000000 4 H 2.103938 2.480536 1.070000 0.000000 5 C 1.540000 2.253853 2.536521 3.509527 0.000000 6 H 2.148263 2.375618 3.392041 4.250098 1.070000 7 H 2.148263 2.945366 2.834942 3.837515 1.070000 8 C 2.511867 3.544809 1.540000 2.271265 2.951804 9 H 3.376698 4.304421 2.148263 2.431183 4.006562 10 H 2.803246 3.855762 2.148263 2.952691 2.894200 11 C 2.473093 3.348985 2.872140 3.860293 1.663258 12 C 2.842865 3.870020 2.479793 3.349869 2.677483 13 H 2.787663 3.413576 3.286576 4.122095 2.241144 14 H 3.402065 4.263137 3.825102 4.850639 2.241144 15 H 3.798658 4.860522 3.408338 4.270095 3.375606 16 H 3.255129 4.131099 2.784946 3.414642 3.372243 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 C 4.003990 2.903639 0.000000 9 H 5.046886 3.937193 1.070000 0.000000 10 H 3.927625 2.459129 1.070000 1.747303 0.000000 11 C 2.405339 2.198090 2.689199 3.661132 2.920669 12 C 3.650167 2.917806 1.667003 2.408642 2.198844 13 H 2.672566 3.057714 3.386382 4.261503 3.833256 14 H 2.794473 2.457808 3.383036 4.328846 3.373070 15 H 4.325404 3.373892 2.242795 2.788698 2.463191 16 H 4.244822 3.828925 2.242795 2.678504 3.058152 11 12 13 14 15 11 C 0.000000 12 C 1.500000 0.000000 13 H 1.070000 2.096952 0.000000 14 H 1.070000 2.096952 1.734688 0.000000 15 H 2.095328 1.070000 2.773156 2.165945 0.000000 16 H 2.095328 1.070000 2.165936 2.776053 1.733546 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 -0.597324 -1.284324 -0.229633 2 1 0 -1.153731 -2.119738 -0.704615 3 6 0 0.756413 -1.221711 -0.236080 4 1 0 1.323662 -1.995052 -0.710496 5 6 0 -1.466311 -0.201611 0.436848 6 1 0 -2.499968 -0.452871 0.321427 7 1 0 -1.227474 -0.143661 1.478241 8 6 0 1.481139 -0.041346 0.437056 9 1 0 2.538669 -0.164575 0.330542 10 1 0 1.228201 -0.013399 1.476355 11 6 0 -0.820729 1.178658 -0.229866 12 6 0 0.677232 1.256814 -0.231833 13 1 0 -1.160404 1.251280 -1.241917 14 1 0 -1.198470 2.020002 0.312676 15 1 0 0.964294 2.137056 0.304515 16 1 0 1.002693 1.362079 -1.245685 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5595602 4.3322569 2.5875395 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 145.8510378241 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=895124. 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) = 0.330597902558E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 1.0016 ********************************************************************** 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 -- -1.06570 -0.94722 -0.92923 -0.81520 -0.74874 Alpha occ. eigenvalues -- -0.64391 -0.61270 -0.59546 -0.49883 -0.49751 Alpha occ. eigenvalues -- -0.49330 -0.48059 -0.46882 -0.43790 -0.41590 Alpha occ. eigenvalues -- -0.39540 -0.34745 Alpha virt. eigenvalues -- 0.05058 0.11489 0.14211 0.15873 0.16263 Alpha virt. eigenvalues -- 0.17775 0.21124 0.21652 0.21775 0.23001 Alpha virt. eigenvalues -- 0.23405 0.23853 0.24123 0.24248 0.24402 Alpha virt. eigenvalues -- 0.24920 0.25415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.164818 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865353 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.167111 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867001 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.250510 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867235 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.864223 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.244166 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867334 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.864663 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.238370 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.239567 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.871069 0.000000 0.000000 0.000000 14 H 0.000000 0.878702 0.000000 0.000000 15 H 0.000000 0.000000 0.878879 0.000000 16 H 0.000000 0.000000 0.000000 0.870998 Mulliken charges: 1 1 C -0.164818 2 H 0.134647 3 C -0.167111 4 H 0.132999 5 C -0.250510 6 H 0.132765 7 H 0.135777 8 C -0.244166 9 H 0.132666 10 H 0.135337 11 C -0.238370 12 C -0.239567 13 H 0.128931 14 H 0.121298 15 H 0.121121 16 H 0.129002 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030171 3 C -0.034112 5 C 0.018032 8 C 0.023837 11 C 0.011858 12 C 0.010557 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0769 Y= 0.3588 Z= 0.1300 Tot= 0.3893 N-N= 1.458510378241D+02 E-N=-2.497112139792D+02 KE=-2.113704869307D+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 0.000289207 -0.005059488 -0.006842324 2 1 0.007600218 -0.011646191 0.000817091 3 6 -0.020014324 -0.019692888 -0.006434483 4 1 0.008117903 0.001845301 0.000854678 5 6 0.065734874 0.013666211 0.041317261 6 1 -0.009780965 -0.007700754 0.012516691 7 1 -0.000280326 -0.008921391 -0.014319049 8 6 -0.063148227 0.016628921 0.041747682 9 1 0.009562212 -0.008086520 0.012702594 10 1 -0.000027229 -0.008750631 -0.014363922 11 6 -0.039534830 0.025392416 -0.044099381 12 6 0.041308384 0.024030732 -0.043223232 13 1 -0.011460045 0.008597381 0.012257441 14 1 -0.011843039 -0.014355606 -0.002546878 15 1 0.011763256 -0.014567648 -0.002605122 16 1 0.011712931 0.008620155 0.012220955 ------------------------------------------------------------------- Cartesian Forces: Max 0.065734874 RMS 0.022507887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051345305 RMS 0.011905735 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 --- 0.00530 0.00648 0.01066 0.01110 0.01462 Eigenvalues --- 0.02971 0.03107 0.03736 0.04369 0.04921 Eigenvalues --- 0.05226 0.05752 0.06549 0.07570 0.07962 Eigenvalues --- 0.08109 0.08805 0.08819 0.08902 0.10932 Eigenvalues --- 0.12489 0.16000 0.16000 0.18027 0.19596 Eigenvalues --- 0.19846 0.20937 0.21614 0.27034 0.27687 Eigenvalues --- 0.31200 0.32552 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.51315 RFO step: Lambda=-4.75266419D-02 EMin= 5.30311875D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.729 Iteration 1 RMS(Cart)= 0.04553280 RMS(Int)= 0.00107871 Iteration 2 RMS(Cart)= 0.00109594 RMS(Int)= 0.00051710 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00051710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09846 -0.01390 0.00000 -0.02718 -0.02718 2.07129 R2 2.56096 -0.02834 0.00000 -0.03647 -0.03587 2.52508 R3 2.91018 -0.02425 0.00000 -0.05466 -0.05439 2.85579 R4 2.02201 0.00564 0.00000 0.00980 0.00980 2.03181 R5 2.91018 -0.02450 0.00000 -0.05446 -0.05414 2.85603 R6 2.02201 0.00784 0.00000 0.01362 0.01362 2.03563 R7 2.02201 0.01639 0.00000 0.02846 0.02846 2.05047 R8 3.14310 -0.05004 0.00000 -0.14655 -0.14676 2.99635 R9 2.02201 0.00788 0.00000 0.01369 0.01369 2.03570 R10 2.02201 0.01633 0.00000 0.02836 0.02836 2.05037 R11 3.15018 -0.05135 0.00000 -0.15203 -0.15231 2.99787 R12 2.83459 0.02762 0.00000 0.05622 0.05563 2.89021 R13 2.02201 0.01759 0.00000 0.03055 0.03055 2.05255 R14 2.02201 0.01745 0.00000 0.03030 0.03030 2.05230 R15 2.02201 0.01750 0.00000 0.03040 0.03040 2.05240 R16 2.02201 0.01767 0.00000 0.03068 0.03068 2.05268 A1 2.13323 0.00325 0.00000 0.01356 0.01334 2.14657 A2 2.01673 0.00371 0.00000 0.01518 0.01494 2.03167 A3 2.13323 -0.00696 0.00000 -0.02874 -0.02849 2.10474 A4 2.09241 0.00832 0.00000 0.03201 0.03175 2.12416 A5 2.09836 -0.00427 0.00000 -0.02055 -0.02025 2.07810 A6 2.09241 -0.00405 0.00000 -0.01146 -0.01171 2.08070 A7 1.91063 -0.00027 0.00000 0.01630 0.01783 1.92847 A8 1.91063 -0.00257 0.00000 0.00695 0.00590 1.91654 A9 1.76292 0.01746 0.00000 0.05027 0.05054 1.81346 A10 1.91063 0.00394 0.00000 0.00452 0.00353 1.91417 A11 2.12538 -0.01789 0.00000 -0.08160 -0.08233 2.04305 A12 1.83232 0.00053 0.00000 0.01126 0.01041 1.84273 A13 1.91063 0.00025 0.00000 0.01700 0.01847 1.92910 A14 1.91063 -0.00291 0.00000 0.00611 0.00502 1.91566 A15 1.76659 0.01728 0.00000 0.05017 0.05053 1.81712 A16 1.91063 0.00389 0.00000 0.00469 0.00376 1.91440 A17 2.12512 -0.01842 0.00000 -0.08320 -0.08385 2.04127 A18 1.82906 0.00105 0.00000 0.01273 0.01181 1.84087 A19 2.01682 -0.01083 0.00000 -0.02298 -0.02323 1.99359 A20 1.88835 -0.00104 0.00000 -0.01573 -0.01538 1.87297 A21 1.88835 -0.00066 0.00000 -0.01517 -0.01485 1.87350 A22 1.88835 0.00807 0.00000 0.02967 0.02918 1.91754 A23 1.88835 0.00679 0.00000 0.02840 0.02839 1.91674 A24 1.89036 -0.00204 0.00000 -0.00352 -0.00438 1.88598 A25 2.02694 -0.01210 0.00000 -0.02704 -0.02733 1.99961 A26 1.88612 -0.00075 0.00000 -0.01539 -0.01498 1.87114 A27 1.88612 -0.00055 0.00000 -0.01497 -0.01455 1.87157 A28 1.88612 0.00759 0.00000 0.03043 0.03034 1.91646 A29 1.88612 0.00832 0.00000 0.03098 0.03048 1.91660 A30 1.88854 -0.00215 0.00000 -0.00306 -0.00399 1.88455 D1 0.00004 -0.00025 0.00000 -0.00095 -0.00073 -0.00069 D2 -3.14155 -0.00252 0.00000 -0.02348 -0.02326 3.11837 D3 -3.14151 0.00203 0.00000 0.02194 0.02188 -3.11963 D4 0.00008 -0.00024 0.00000 -0.00059 -0.00065 -0.00057 D5 -0.00025 -0.00505 0.00000 -0.03108 -0.03071 -0.03096 D6 2.09415 -0.00196 0.00000 -0.01131 -0.01139 2.08276 D7 -2.26265 0.00561 0.00000 0.02618 0.02636 -2.23630 D8 3.14130 -0.00718 0.00000 -0.05255 -0.05189 3.08942 D9 -1.04749 -0.00410 0.00000 -0.03277 -0.03256 -1.08005 D10 0.87890 0.00347 0.00000 0.00471 0.00518 0.88409 D11 3.14153 0.00711 0.00000 0.05188 0.05112 -3.09054 D12 1.04713 0.00397 0.00000 0.03199 0.03168 1.07881 D13 -0.87728 -0.00398 0.00000 -0.00687 -0.00735 -0.88463 D14 -0.00007 0.00484 0.00000 0.02935 0.02916 0.02909 D15 -2.09446 0.00170 0.00000 0.00945 0.00972 -2.08475 D16 2.26431 -0.00625 0.00000 -0.02941 -0.02932 2.23500 D17 -0.81123 -0.00124 0.00000 -0.00880 -0.00890 -0.82012 D18 1.30816 0.00111 0.00000 0.00220 0.00181 1.30996 D19 -2.93061 -0.00222 0.00000 -0.01857 -0.01898 -2.94958 D20 -2.92881 -0.00479 0.00000 -0.02341 -0.02241 -2.95121 D21 -0.80942 -0.00244 0.00000 -0.01241 -0.01170 -0.82112 D22 1.23500 -0.00577 0.00000 -0.03319 -0.03248 1.20252 D23 1.17502 0.00275 0.00000 0.02150 0.02177 1.19679 D24 -2.98879 0.00510 0.00000 0.03250 0.03248 -2.95631 D25 -0.94437 0.00177 0.00000 0.01172 0.01170 -0.93267 D26 0.82889 0.00078 0.00000 0.00756 0.00771 0.83659 D27 2.95054 0.00184 0.00000 0.01690 0.01735 2.96789 D28 -1.29276 -0.00139 0.00000 -0.00283 -0.00243 -1.29519 D29 2.94942 0.00448 0.00000 0.02171 0.02075 2.97017 D30 -1.21212 0.00554 0.00000 0.03105 0.03040 -1.18172 D31 0.82777 0.00231 0.00000 0.01132 0.01062 0.83839 D32 -1.15766 -0.00291 0.00000 -0.02221 -0.02248 -1.18014 D33 0.96399 -0.00185 0.00000 -0.01287 -0.01284 0.95115 D34 3.00388 -0.00508 0.00000 -0.03259 -0.03262 2.97126 D35 -0.00436 -0.00023 0.00000 -0.00083 -0.00083 -0.00519 D36 -2.12601 0.00314 0.00000 0.01417 0.01438 -2.11163 D37 2.11729 -0.00278 0.00000 -0.01484 -0.01538 2.10191 D38 -2.12374 0.00232 0.00000 0.01259 0.01308 -2.11066 D39 2.03779 0.00568 0.00000 0.02759 0.02829 2.06609 D40 -0.00209 -0.00023 0.00000 -0.00142 -0.00147 -0.00356 D41 2.11502 -0.00326 0.00000 -0.01448 -0.01464 2.10038 D42 -0.00663 0.00011 0.00000 0.00051 0.00057 -0.00606 D43 -2.04652 -0.00580 0.00000 -0.02850 -0.02919 -2.07571 Item Value Threshold Converged? Maximum Force 0.051345 0.000450 NO RMS Force 0.011906 0.000300 NO Maximum Displacement 0.137592 0.001800 NO RMS Displacement 0.045942 0.001200 NO Predicted change in Energy=-2.466443D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.473994 -0.755369 -0.002588 2 1 0 -3.069026 0.165128 -0.000009 3 6 0 -1.137780 -0.757927 -0.002534 4 1 0 -0.570961 0.155714 -0.000551 5 6 0 -3.245589 -2.054508 0.023161 6 1 0 -4.304560 -1.863274 0.072000 7 1 0 -3.019659 -2.634064 -0.865899 8 6 0 -0.406058 -2.080058 0.024430 9 1 0 0.658405 -1.921795 0.072700 10 1 0 -0.650520 -2.652775 -0.864094 11 6 0 -2.601089 -2.856583 1.229567 12 6 0 -1.071683 -2.866020 1.231029 13 1 0 -2.968326 -2.408656 2.148399 14 1 0 -2.975587 -3.874710 1.178248 15 1 0 -0.709954 -3.889131 1.186591 16 1 0 -0.701619 -2.419187 2.149341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096077 0.000000 3 C 1.336216 2.140502 0.000000 4 H 2.109884 2.498082 1.075187 0.000000 5 C 1.511219 2.226768 2.474801 3.469766 0.000000 6 H 2.141024 2.376161 3.354972 4.245154 1.077207 7 H 2.138352 2.930474 2.794057 3.811537 1.085060 8 C 2.455991 3.483225 1.511349 2.241984 2.839646 9 H 3.343372 4.272502 2.141618 2.415108 3.906562 10 H 2.769007 3.812662 2.137792 2.939327 2.807049 11 C 2.439151 3.295688 2.839666 3.835172 1.585598 12 C 2.818356 3.833104 2.443379 3.301270 2.615982 13 H 2.757619 3.354125 3.271439 4.115985 2.172310 14 H 3.372871 4.209194 3.806063 4.839019 2.172617 15 H 3.787670 4.838414 3.376609 4.217747 3.338990 16 H 3.246599 4.111327 2.753287 3.356966 3.335479 6 7 8 9 10 6 H 0.000000 7 H 1.767694 0.000000 8 C 3.904814 2.816118 0.000000 9 H 4.963309 3.862182 1.077245 0.000000 10 H 3.853776 2.369214 1.085008 1.767823 0.000000 11 C 2.286578 2.148416 2.621738 3.582802 2.868741 12 C 3.577756 2.871501 1.586403 2.286152 2.147649 13 H 2.528714 3.023150 3.344314 4.206987 3.808797 14 H 2.652514 2.391585 3.339843 4.271066 3.327194 15 H 4.274061 3.335063 2.171570 2.642644 2.395291 16 H 4.195899 3.809351 2.172007 2.531699 3.022907 11 12 13 14 15 11 C 0.000000 12 C 1.529436 0.000000 13 H 1.086165 2.155923 0.000000 14 H 1.086032 2.155247 1.757999 0.000000 15 H 2.155086 1.086084 2.866553 2.265694 0.000000 16 H 2.155293 1.086234 2.266732 2.869233 1.757183 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 -0.608037 -1.273189 -0.210571 2 1 0 -1.177758 -2.089443 -0.669411 3 6 0 0.727354 -1.226345 -0.214042 4 1 0 1.318654 -1.998172 -0.673035 5 6 0 -1.415025 -0.160327 0.417196 6 1 0 -2.469161 -0.337074 0.283282 7 1 0 -1.187482 -0.093255 1.476008 8 6 0 1.422187 -0.042774 0.418843 9 1 0 2.489402 -0.120355 0.294385 10 1 0 1.179778 0.002936 1.475436 11 6 0 -0.816438 1.156954 -0.231328 12 6 0 0.711821 1.216909 -0.233271 13 1 0 -1.189372 1.214055 -1.249862 14 1 0 -1.217395 2.001179 0.321829 15 1 0 1.046405 2.093454 0.313815 16 1 0 1.075753 1.299311 -1.253402 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7140110 4.5077122 2.6804994 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 147.1182076274 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 1\finalhexeneiswear.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.005991 0.000754 0.006709 Ang= 1.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.880815104884E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 1.0004 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 -0.012310411 0.006212677 -0.005960038 2 1 0.003198001 -0.004599652 -0.000161861 3 6 0.000892704 -0.002280159 -0.005572634 4 1 0.005423243 0.001747190 -0.000083424 5 6 0.035567320 0.006001486 0.020384225 6 1 -0.009203235 -0.005138645 0.006267241 7 1 -0.003008162 -0.004592094 -0.012498222 8 6 -0.033297776 0.007834318 0.020476719 9 1 0.009088055 -0.005355684 0.006278231 10 1 0.002941128 -0.004642911 -0.012639605 11 6 -0.015811123 0.009011578 -0.018809258 12 6 0.016681367 0.008385197 -0.018242860 13 1 -0.003331262 0.002532376 0.008814813 14 1 -0.003871653 -0.008799657 0.001439583 15 1 0.003689375 -0.008915030 0.001470041 16 1 0.003352430 0.002599009 0.008837050 ------------------------------------------------------------------- Cartesian Forces: Max 0.035567320 RMS 0.011233672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013972351 RMS 0.005123742 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= -2.43D-02 DEPred=-2.47D-02 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 3.34D-01 DXNew= 5.0454D-01 1.0033D+00 Trust test= 9.83D-01 RLast= 3.34D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00530 0.00635 0.01070 0.01085 0.01490 Eigenvalues --- 0.02988 0.03125 0.03897 0.04631 0.04956 Eigenvalues --- 0.05270 0.05985 0.06451 0.07462 0.07925 Eigenvalues --- 0.08123 0.08325 0.08624 0.09392 0.11028 Eigenvalues --- 0.12301 0.15882 0.15995 0.17848 0.19010 Eigenvalues --- 0.19841 0.20879 0.22447 0.26948 0.30536 Eigenvalues --- 0.31384 0.32417 0.35785 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37844 0.54103 RFO step: Lambda=-9.32201181D-03 EMin= 5.29663296D-03 Quartic linear search produced a step of 0.51052. Iteration 1 RMS(Cart)= 0.05452431 RMS(Int)= 0.00298036 Iteration 2 RMS(Cart)= 0.00296561 RMS(Int)= 0.00170413 Iteration 3 RMS(Cart)= 0.00000836 RMS(Int)= 0.00170412 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00170412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07129 -0.00560 -0.01387 -0.00962 -0.02349 2.04780 R2 2.52508 0.00053 -0.01831 0.02420 0.00760 2.53269 R3 2.85579 -0.00293 -0.02777 0.01995 -0.00709 2.84870 R4 2.03181 0.00434 0.00500 0.01160 0.01660 2.04841 R5 2.85603 -0.00313 -0.02764 0.02044 -0.00631 2.84973 R6 2.03563 0.00842 0.00695 0.02542 0.03237 2.06800 R7 2.05047 0.01207 0.01453 0.03156 0.04608 2.09655 R8 2.99635 -0.01348 -0.07492 -0.00591 -0.08127 2.91508 R9 2.03570 0.00847 0.00699 0.02560 0.03259 2.06829 R10 2.05037 0.01214 0.01448 0.03189 0.04637 2.09674 R11 2.99787 -0.01397 -0.07776 -0.00717 -0.08586 2.91201 R12 2.89021 0.00824 0.02840 -0.00163 0.02505 2.91527 R13 2.05255 0.00963 0.01559 0.02090 0.03649 2.08905 R14 2.05230 0.00952 0.01547 0.02060 0.03607 2.08837 R15 2.05240 0.00957 0.01552 0.02074 0.03626 2.08866 R16 2.05268 0.00968 0.01566 0.02104 0.03670 2.08939 A1 2.14657 0.00327 0.00681 0.01039 0.01728 2.16384 A2 2.03167 0.00374 0.00763 0.01313 0.02069 2.05237 A3 2.10474 -0.00706 -0.01454 -0.02396 -0.03909 2.06565 A4 2.12416 0.00587 0.01621 0.02209 0.03821 2.16237 A5 2.07810 -0.00438 -0.01034 -0.00934 -0.02009 2.05802 A6 2.08070 -0.00155 -0.00598 -0.01319 -0.01925 2.06145 A7 1.92847 -0.00059 0.00910 0.01264 0.02718 1.95565 A8 1.91654 -0.00252 0.00301 -0.01305 -0.01558 1.90096 A9 1.81346 0.01243 0.02580 0.07300 0.09789 1.91135 A10 1.91417 0.00062 0.00180 -0.03609 -0.03536 1.87881 A11 2.04305 -0.01027 -0.04203 -0.06735 -0.11143 1.93163 A12 1.84273 0.00085 0.00532 0.03698 0.04083 1.88356 A13 1.92910 -0.00016 0.00943 0.01285 0.02738 1.95648 A14 1.91566 -0.00276 0.00257 -0.01308 -0.01594 1.89971 A15 1.81712 0.01207 0.02579 0.07038 0.09526 1.91237 A16 1.91440 0.00051 0.00192 -0.03660 -0.03556 1.87884 A17 2.04127 -0.01040 -0.04281 -0.06660 -0.11094 1.93033 A18 1.84087 0.00124 0.00603 0.03902 0.04332 1.88419 A19 1.99359 -0.00464 -0.01186 -0.00375 -0.01601 1.97758 A20 1.87297 0.00180 -0.00785 0.02692 0.01928 1.89225 A21 1.87350 0.00209 -0.00758 0.03432 0.02684 1.90035 A22 1.91754 0.00182 0.01490 -0.02851 -0.01482 1.90272 A23 1.91674 0.00059 0.01449 -0.01101 0.00478 1.92152 A24 1.88598 -0.00157 -0.00223 -0.01704 -0.02005 1.86593 A25 1.99961 -0.00551 -0.01395 -0.00763 -0.02245 1.97716 A26 1.87114 0.00208 -0.00765 0.03588 0.02867 1.89980 A27 1.87157 0.00237 -0.00743 0.02874 0.02147 1.89304 A28 1.91646 0.00107 0.01549 -0.01063 0.00616 1.92262 A29 1.91660 0.00179 0.01556 -0.02867 -0.01397 1.90263 A30 1.88455 -0.00166 -0.00204 -0.01653 -0.01949 1.86506 D1 -0.00069 -0.00011 -0.00037 -0.00035 0.00000 -0.00068 D2 3.11837 -0.00290 -0.01188 -0.02390 -0.03435 3.08402 D3 -3.11963 0.00263 0.01117 0.02356 0.03404 -3.08559 D4 -0.00057 -0.00016 -0.00033 0.00000 -0.00031 -0.00088 D5 -0.03096 -0.00232 -0.01568 -0.05248 -0.06638 -0.09735 D6 2.08276 -0.00357 -0.00581 -0.09787 -0.10343 1.97933 D7 -2.23630 0.00248 0.01346 -0.02513 -0.01141 -2.24771 D8 3.08942 -0.00488 -0.02649 -0.07486 -0.09821 2.99121 D9 -1.08005 -0.00613 -0.01662 -0.12025 -0.13526 -1.21530 D10 0.88409 -0.00008 0.00265 -0.04750 -0.04324 0.84085 D11 -3.09054 0.00476 0.02610 0.07367 0.09656 -2.99397 D12 1.07881 0.00604 0.01617 0.11959 0.13398 1.21279 D13 -0.88463 -0.00016 -0.00375 0.04581 0.04066 -0.84398 D14 0.02909 0.00214 0.01489 0.05116 0.06499 0.09408 D15 -2.08475 0.00342 0.00496 0.09709 0.10241 -1.98233 D16 2.23500 -0.00278 -0.01497 0.02331 0.00909 2.24408 D17 -0.82012 -0.00132 -0.00454 0.03219 0.02755 -0.79258 D18 1.30996 -0.00071 0.00092 0.01296 0.01210 1.32207 D19 -2.94958 -0.00058 -0.00969 0.02374 0.01252 -2.93706 D20 -2.95121 -0.00371 -0.01144 0.00192 -0.00586 -2.95707 D21 -0.82112 -0.00309 -0.00597 -0.01731 -0.02131 -0.84243 D22 1.20252 -0.00297 -0.01658 -0.00653 -0.02089 1.18163 D23 1.19679 0.00153 0.01112 0.06393 0.07763 1.27442 D24 -2.95631 0.00214 0.01658 0.04470 0.06218 -2.89413 D25 -0.93267 0.00227 0.00597 0.05548 0.06260 -0.87007 D26 0.83659 0.00088 0.00393 -0.03594 -0.03167 0.80493 D27 2.96789 0.00017 0.00886 -0.02817 -0.01775 2.95014 D28 -1.29519 0.00045 -0.00124 -0.01541 -0.01469 -1.30988 D29 2.97017 0.00341 0.01060 -0.00716 0.00013 2.97030 D30 -1.18172 0.00271 0.01552 0.00060 0.01405 -1.16767 D31 0.83839 0.00298 0.00542 0.01337 0.01710 0.85549 D32 -1.18014 -0.00170 -0.01148 -0.06744 -0.08136 -1.26150 D33 0.95115 -0.00240 -0.00655 -0.05968 -0.06744 0.88371 D34 2.97126 -0.00213 -0.01665 -0.04691 -0.06439 2.90687 D35 -0.00519 -0.00026 -0.00042 -0.00104 -0.00138 -0.00658 D36 -2.11163 0.00006 0.00734 -0.03442 -0.02749 -2.13912 D37 2.10191 0.00035 -0.00785 0.00963 0.00092 2.10283 D38 -2.11066 -0.00075 0.00668 -0.01228 -0.00465 -2.11531 D39 2.06609 -0.00043 0.01444 -0.04566 -0.03076 2.03532 D40 -0.00356 -0.00014 -0.00075 -0.00160 -0.00234 -0.00591 D41 2.10038 -0.00030 -0.00747 0.03267 0.02578 2.12616 D42 -0.00606 0.00001 0.00029 -0.00071 -0.00033 -0.00639 D43 -2.07571 0.00031 -0.01490 0.04334 0.02809 -2.04762 Item Value Threshold Converged? Maximum Force 0.013972 0.000450 NO RMS Force 0.005124 0.000300 NO Maximum Displacement 0.240230 0.001800 NO RMS Displacement 0.054329 0.001200 NO Predicted change in Energy=-9.819742D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.484428 -0.718551 -0.049819 2 1 0 -3.083961 0.183879 -0.071501 3 6 0 -1.144218 -0.727638 -0.049630 4 1 0 -0.533629 0.167734 -0.071785 5 6 0 -3.209290 -2.035978 0.057059 6 1 0 -4.286077 -1.902099 0.199124 7 1 0 -3.062354 -2.604741 -0.884106 8 6 0 -0.447248 -2.060494 0.059099 9 1 0 0.632611 -1.950229 0.199287 10 1 0 -0.608296 -2.626923 -0.881279 11 6 0 -2.606478 -2.863622 1.210842 12 6 0 -1.063815 -2.872674 1.214430 13 1 0 -2.966470 -2.442940 2.167664 14 1 0 -2.992103 -3.897422 1.148896 15 1 0 -0.688883 -3.911032 1.160887 16 1 0 -0.703362 -2.450487 2.170623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083647 0.000000 3 C 1.340241 2.143348 0.000000 4 H 2.142801 2.550383 1.083974 0.000000 5 C 1.507469 2.227106 2.446970 3.468733 0.000000 6 H 2.169954 2.422731 3.363408 4.294003 1.094338 7 H 2.141903 2.904685 2.810536 3.839392 1.109447 8 C 2.441879 3.465042 1.508010 2.233739 2.762152 9 H 3.360806 4.294258 2.171131 2.432974 3.845489 10 H 2.802334 3.832135 2.141527 2.910491 2.827519 11 C 2.491082 3.340607 2.879135 3.889852 1.542593 12 C 2.873450 3.882927 2.491083 3.343580 2.577331 13 H 2.850108 3.453671 3.343539 4.213011 2.163154 14 H 3.435094 4.260848 3.859880 4.905063 2.168928 15 H 3.857684 4.901375 3.436085 4.263791 3.329672 16 H 3.331990 4.199316 2.844659 3.451417 3.304338 6 7 8 9 10 6 H 0.000000 7 H 1.778930 0.000000 8 C 3.844646 2.832776 0.000000 9 H 4.918924 3.905751 1.094489 0.000000 10 H 3.901117 2.454159 1.109545 1.779154 0.000000 11 C 2.183839 2.159548 2.575616 3.514147 2.902710 12 C 3.515087 2.910292 1.540968 2.181578 2.158677 13 H 2.430848 3.057560 3.307384 4.131665 3.858871 14 H 2.560810 2.410198 3.322386 4.222780 3.379099 15 H 4.230911 3.394371 2.167214 2.552601 2.413684 16 H 4.125941 3.862642 2.162457 2.433361 3.058475 11 12 13 14 15 11 C 0.000000 12 C 1.542694 0.000000 13 H 1.105476 2.171042 0.000000 14 H 1.105118 2.184650 1.775968 0.000000 15 H 2.185574 1.105273 2.890726 2.303291 0.000000 16 H 2.171108 1.105655 2.263122 2.894112 1.775660 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 -0.623162 -1.312782 -0.190586 2 1 0 -1.202338 -2.121428 -0.620629 3 6 0 0.716352 -1.268673 -0.190073 4 1 0 1.346706 -2.038805 -0.619666 5 6 0 -1.378355 -0.137881 0.376648 6 1 0 -2.454077 -0.211989 0.189815 7 1 0 -1.228926 -0.110935 1.475655 8 6 0 1.382100 -0.041138 0.379166 9 1 0 2.461743 -0.037566 0.199540 10 1 0 1.223697 -0.024127 1.477214 11 6 0 -0.812328 1.171019 -0.211558 12 6 0 0.729511 1.222255 -0.214589 13 1 0 -1.178232 1.274404 -1.249586 14 1 0 -1.219495 2.025153 0.359369 15 1 0 1.082388 2.105042 0.349142 16 1 0 1.083831 1.343451 -1.254898 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6523676 4.6168434 2.6597538 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 146.9873994633 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 1\finalhexeneiswear.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000621 0.000297 0.003677 Ang= 0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.343563282968E-03 A.U. after 12 cycles NFock= 11 Conv=0.58D-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 -0.000330677 -0.000808352 0.001495808 2 1 0.000287034 -0.000781140 -0.001784114 3 6 -0.000531230 -0.001684116 0.001682761 4 1 -0.000097363 -0.001453336 -0.001715322 5 6 0.007514274 0.002425237 0.000038085 6 1 -0.003818075 0.000466092 0.000252674 7 1 -0.002734146 0.000676551 -0.002075892 8 6 -0.006399686 0.003508258 -0.000629780 9 1 0.003832247 0.000517608 0.000128459 10 1 0.002810268 0.000574199 -0.002093197 11 6 -0.000014394 -0.000795532 0.000178335 12 6 -0.000332503 -0.001086232 0.000687179 13 1 -0.000329171 -0.000899700 0.000973717 14 1 0.000227426 0.000125015 0.000929756 15 1 -0.000381390 0.000093812 0.000975431 16 1 0.000297383 -0.000878362 0.000956102 ------------------------------------------------------------------- Cartesian Forces: Max 0.007514274 RMS 0.002024248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003849622 RMS 0.001063408 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= -9.15D-03 DEPred=-9.82D-03 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 4.64D-01 DXNew= 8.4853D-01 1.3910D+00 Trust test= 9.32D-01 RLast= 4.64D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00512 0.00572 0.01004 0.01094 0.01528 Eigenvalues --- 0.02924 0.03167 0.03866 0.04564 0.04960 Eigenvalues --- 0.05274 0.05900 0.05964 0.07525 0.08480 Eigenvalues --- 0.08500 0.08715 0.08729 0.09805 0.11431 Eigenvalues --- 0.12273 0.15829 0.15968 0.17882 0.19560 Eigenvalues --- 0.20130 0.20896 0.23430 0.26958 0.30464 Eigenvalues --- 0.31423 0.32384 0.35426 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37331 Eigenvalues --- 0.38103 0.54323 RFO step: Lambda=-1.67958338D-03 EMin= 5.11636040D-03 Quartic linear search produced a step of 0.09412. Iteration 1 RMS(Cart)= 0.04784037 RMS(Int)= 0.00138340 Iteration 2 RMS(Cart)= 0.00145965 RMS(Int)= 0.00030374 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00030374 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04780 -0.00077 -0.00221 -0.00283 -0.00504 2.04275 R2 2.53269 -0.00119 0.00072 -0.00497 -0.00397 2.52872 R3 2.84870 -0.00226 -0.00067 -0.01177 -0.01231 2.83639 R4 2.04841 -0.00122 0.00156 -0.00401 -0.00245 2.04596 R5 2.84973 -0.00273 -0.00059 -0.01301 -0.01346 2.83627 R6 2.06800 0.00385 0.00305 0.00985 0.01290 2.08090 R7 2.09655 0.00105 0.00434 0.00183 0.00617 2.10272 R8 2.91508 0.00252 -0.00765 0.00862 0.00086 2.91594 R9 2.06829 0.00385 0.00307 0.00985 0.01292 2.08120 R10 2.09674 0.00107 0.00436 0.00187 0.00623 2.10297 R11 2.91201 0.00326 -0.00808 0.01316 0.00497 2.91697 R12 2.91527 0.00039 0.00236 0.00272 0.00480 2.92007 R13 2.08905 0.00061 0.00343 0.00137 0.00480 2.09385 R14 2.08837 -0.00025 0.00339 -0.00110 0.00229 2.09066 R15 2.08866 -0.00026 0.00341 -0.00116 0.00225 2.09092 R16 2.08939 0.00059 0.00345 0.00131 0.00476 2.09415 A1 2.16384 0.00006 0.00163 -0.00430 -0.00315 2.16070 A2 2.05237 -0.00012 0.00195 -0.00609 -0.00461 2.04776 A3 2.06565 0.00008 -0.00368 0.01344 0.00907 2.07472 A4 2.16237 0.00014 0.00360 -0.00358 -0.00047 2.16191 A5 2.05802 0.00103 -0.00189 0.01809 0.01552 2.07354 A6 2.06145 -0.00114 -0.00181 -0.01142 -0.01372 2.04773 A7 1.95565 -0.00016 0.00256 -0.01052 -0.00736 1.94830 A8 1.90096 -0.00078 -0.00147 -0.00111 -0.00361 1.89735 A9 1.91135 0.00058 0.00921 0.01363 0.02234 1.93369 A10 1.87881 -0.00102 -0.00333 -0.01644 -0.01977 1.85904 A11 1.93163 -0.00013 -0.01049 -0.00437 -0.01476 1.91687 A12 1.88356 0.00153 0.00384 0.01950 0.02309 1.90665 A13 1.95648 -0.00007 0.00258 -0.01108 -0.00791 1.94857 A14 1.89971 -0.00071 -0.00150 -0.00042 -0.00284 1.89687 A15 1.91237 0.00017 0.00897 0.01151 0.01984 1.93221 A16 1.87884 -0.00111 -0.00335 -0.01656 -0.01992 1.85892 A17 1.93033 0.00018 -0.01044 -0.00243 -0.01275 1.91758 A18 1.88419 0.00157 0.00408 0.01972 0.02363 1.90782 A19 1.97758 -0.00060 -0.00151 0.00951 0.00735 1.98493 A20 1.89225 0.00060 0.00181 0.00105 0.00307 1.89532 A21 1.90035 0.00062 0.00253 0.00094 0.00360 1.90394 A22 1.90272 -0.00028 -0.00139 -0.00242 -0.00380 1.89891 A23 1.92152 0.00025 0.00045 -0.00022 0.00053 1.92205 A24 1.86593 -0.00059 -0.00189 -0.00998 -0.01200 1.85393 A25 1.97716 -0.00068 -0.00211 0.00964 0.00689 1.98405 A26 1.89980 0.00064 0.00270 0.00206 0.00496 1.90476 A27 1.89304 0.00072 0.00202 0.00075 0.00292 1.89596 A28 1.92262 0.00025 0.00058 -0.00115 -0.00030 1.92232 A29 1.90263 -0.00034 -0.00131 -0.00269 -0.00396 1.89867 A30 1.86506 -0.00059 -0.00183 -0.00973 -0.01171 1.85335 D1 -0.00068 0.00005 0.00000 0.00051 0.00041 -0.00028 D2 3.08402 0.00053 -0.00323 0.06546 0.06239 -3.13678 D3 -3.08559 -0.00041 0.00320 -0.06463 -0.06166 3.13594 D4 -0.00088 0.00007 -0.00003 0.00033 0.00032 -0.00056 D5 -0.09735 -0.00022 -0.00625 -0.10550 -0.11168 -0.20903 D6 1.97933 -0.00208 -0.00973 -0.13313 -0.14277 1.83656 D7 -2.24771 -0.00036 -0.00107 -0.10242 -0.10360 -2.35130 D8 2.99121 0.00022 -0.00924 -0.04455 -0.05361 2.93760 D9 -1.21530 -0.00165 -0.01273 -0.07218 -0.08470 -1.30001 D10 0.84085 0.00008 -0.00407 -0.04148 -0.04553 0.79532 D11 -2.99397 -0.00028 0.00909 0.04539 0.05439 -2.93958 D12 1.21279 0.00160 0.01261 0.07304 0.08551 1.29830 D13 -0.84398 0.00003 0.00383 0.04289 0.04672 -0.79726 D14 0.09408 0.00022 0.00612 0.10670 0.11269 0.20677 D15 -1.98233 0.00210 0.00964 0.13436 0.14380 -1.83853 D16 2.24408 0.00052 0.00086 0.10420 0.10502 2.34910 D17 -0.79258 0.00050 0.00259 0.04183 0.04437 -0.74821 D18 1.32207 0.00018 0.00114 0.04567 0.04653 1.36860 D19 -2.93706 0.00013 0.00118 0.03490 0.03590 -2.90116 D20 -2.95707 0.00038 -0.00055 0.04868 0.04845 -2.90862 D21 -0.84243 0.00006 -0.00201 0.05253 0.05062 -0.79181 D22 1.18163 0.00002 -0.00197 0.04176 0.03999 1.22162 D23 1.27442 0.00077 0.00731 0.05939 0.06714 1.34155 D24 -2.89413 0.00045 0.00585 0.06323 0.06931 -2.82482 D25 -0.87007 0.00041 0.00589 0.05247 0.05867 -0.81139 D26 0.80493 -0.00063 -0.00298 -0.04432 -0.04721 0.75772 D27 2.95014 -0.00031 -0.00167 -0.03768 -0.03913 2.91101 D28 -1.30988 -0.00027 -0.00138 -0.04770 -0.04877 -1.35865 D29 2.97030 -0.00047 0.00001 -0.05203 -0.05234 2.91795 D30 -1.16767 -0.00015 0.00132 -0.04540 -0.04426 -1.21194 D31 0.85549 -0.00011 0.00161 -0.05542 -0.05390 0.80159 D32 -1.26150 -0.00078 -0.00766 -0.06169 -0.06977 -1.33127 D33 0.88371 -0.00046 -0.00635 -0.05505 -0.06169 0.82202 D34 2.90687 -0.00042 -0.00606 -0.06508 -0.07133 2.83554 D35 -0.00658 -0.00009 -0.00013 0.00040 0.00033 -0.00625 D36 -2.13912 -0.00062 -0.00259 -0.00821 -0.01080 -2.14993 D37 2.10283 0.00015 0.00009 0.00580 0.00578 2.10861 D38 -2.11531 -0.00026 -0.00044 -0.00548 -0.00574 -2.12105 D39 2.03532 -0.00079 -0.00290 -0.01409 -0.01687 2.01845 D40 -0.00591 -0.00002 -0.00022 -0.00008 -0.00029 -0.00620 D41 2.12616 0.00048 0.00243 0.00814 0.01064 2.13680 D42 -0.00639 -0.00005 -0.00003 -0.00047 -0.00049 -0.00688 D43 -2.04762 0.00072 0.00264 0.01355 0.01609 -2.03153 Item Value Threshold Converged? Maximum Force 0.003850 0.000450 NO RMS Force 0.001063 0.000300 NO Maximum Displacement 0.173784 0.001800 NO RMS Displacement 0.047656 0.001200 NO Predicted change in Energy=-1.107990D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.485146 -0.719503 -0.056984 2 1 0 -3.078998 0.178235 -0.156587 3 6 0 -1.147055 -0.730679 -0.057011 4 1 0 -0.536259 0.157650 -0.156963 5 6 0 -3.220790 -2.020440 0.081766 6 1 0 -4.293288 -1.861714 0.274429 7 1 0 -3.150917 -2.574420 -0.880707 8 6 0 -0.434828 -2.044424 0.082527 9 1 0 0.640873 -1.905085 0.273235 10 1 0 -0.516334 -2.598031 -0.879395 11 6 0 -2.608061 -2.878750 1.208205 12 6 0 -1.062863 -2.888496 1.212041 13 1 0 -2.965108 -2.490162 2.182484 14 1 0 -2.995045 -3.912005 1.126999 15 1 0 -0.688237 -3.927106 1.139854 16 1 0 -0.705945 -2.498286 2.185899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080978 0.000000 3 C 1.338138 2.137392 0.000000 4 H 2.139522 2.542823 1.082677 0.000000 5 C 1.500953 2.216098 2.446042 3.465223 0.000000 6 H 2.164222 2.412813 3.359743 4.287096 1.101165 7 H 2.135998 2.847215 2.844876 3.850253 1.112713 8 C 2.445135 3.462517 1.500888 2.217380 2.786065 9 H 3.359561 4.285138 2.164481 2.413625 3.868128 10 H 2.842790 3.846733 2.135681 2.848874 2.927717 11 C 2.505625 3.380768 2.889554 3.921195 1.543048 12 C 2.887533 3.916987 2.504747 3.380900 2.586058 13 H 2.894963 3.550291 3.378822 4.287567 2.167724 14 H 3.442947 4.287739 3.864943 4.925066 2.172899 15 H 3.866527 4.924462 3.443857 4.288364 3.341969 16 H 3.370482 4.275791 2.889577 3.545672 3.313632 6 7 8 9 10 6 H 0.000000 7 H 1.774063 0.000000 8 C 3.867547 2.930162 0.000000 9 H 4.934352 4.019610 1.101326 0.000000 10 H 4.017319 2.634689 1.112842 1.774221 0.000000 11 C 2.178598 2.179647 2.585767 3.518205 2.968535 12 C 3.516965 2.972912 1.543595 2.179718 2.181094 13 H 2.408253 3.069978 3.318255 4.121972 3.922147 14 H 2.572159 2.417501 3.336688 4.239875 3.449080 15 H 4.243960 3.460812 2.174086 2.570240 2.423502 16 H 4.114361 3.922723 2.168794 2.413315 3.072772 11 12 13 14 15 11 C 0.000000 12 C 1.545234 0.000000 13 H 1.108017 2.172318 0.000000 14 H 1.106330 2.188180 1.771040 0.000000 15 H 2.188481 1.106466 2.887219 2.306894 0.000000 16 H 2.172253 1.108175 2.259180 2.891340 1.770889 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 -0.631384 -1.312550 -0.188742 2 1 0 -1.209022 -2.150274 -0.553525 3 6 0 0.706222 -1.274826 -0.187636 4 1 0 1.332809 -2.079314 -0.551472 5 6 0 -1.390087 -0.134907 0.350135 6 1 0 -2.462343 -0.197308 0.107367 7 1 0 -1.316301 -0.140475 1.460384 8 6 0 1.394841 -0.055333 0.352092 9 1 0 2.470006 -0.056888 0.113478 10 1 0 1.317281 -0.064123 1.462193 11 6 0 -0.806819 1.186924 -0.191676 12 6 0 0.737819 1.229710 -0.195332 13 1 0 -1.170587 1.335203 -1.227720 14 1 0 -1.209572 2.029885 0.400923 15 1 0 1.096293 2.097830 0.389588 16 1 0 1.087886 1.391364 -1.234261 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6391281 4.5997961 2.6216443 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 146.7042141923 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 1\finalhexeneiswear.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003522 -0.000314 0.003086 Ang= -0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.145545269595E-02 A.U. after 12 cycles NFock= 11 Conv=0.64D-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 0.000219381 -0.000302099 -0.000943586 2 1 -0.000615314 0.001054077 0.000046928 3 6 0.000248487 0.000073471 -0.000972796 4 1 0.000041225 0.000336870 0.000137801 5 6 0.001665534 -0.001444683 0.001009891 6 1 -0.001671804 0.000345798 0.000134993 7 1 -0.000874607 0.000459184 0.000668622 8 6 -0.001633104 -0.001542240 0.001216579 9 1 0.001545736 0.000259726 0.000173996 10 1 0.000887258 0.000367961 0.000824915 11 6 0.001655343 -0.000198743 -0.000592777 12 6 -0.001477767 -0.000070521 -0.000807994 13 1 0.000125859 -0.000493699 -0.000486122 14 1 0.000738726 0.000741140 0.000146222 15 1 -0.000761894 0.000867021 0.000068068 16 1 -0.000093060 -0.000453266 -0.000624738 ------------------------------------------------------------------- Cartesian Forces: Max 0.001671804 RMS 0.000842217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002146330 RMS 0.000544995 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.11D-03 DEPred=-1.11D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.22D-01 DXNew= 1.4270D+00 1.2674D+00 Trust test= 1.00D+00 RLast= 4.22D-01 DXMaxT set to 1.27D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00441 0.00502 0.00993 0.01214 0.01522 Eigenvalues --- 0.02885 0.03011 0.03782 0.04429 0.04934 Eigenvalues --- 0.05220 0.05773 0.05827 0.07657 0.08579 Eigenvalues --- 0.08594 0.08923 0.08962 0.09897 0.11580 Eigenvalues --- 0.12345 0.15899 0.16001 0.18096 0.19682 Eigenvalues --- 0.20249 0.20933 0.25332 0.27049 0.30300 Eigenvalues --- 0.32290 0.32803 0.35352 0.36780 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37451 Eigenvalues --- 0.37608 0.54634 RFO step: Lambda=-4.64340898D-04 EMin= 4.41261563D-03 Quartic linear search produced a step of 0.28818. Iteration 1 RMS(Cart)= 0.03928025 RMS(Int)= 0.00084414 Iteration 2 RMS(Cart)= 0.00099536 RMS(Int)= 0.00023174 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00023174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04275 0.00121 -0.00145 0.00472 0.00327 2.04602 R2 2.52872 0.00090 -0.00114 0.00180 0.00068 2.52940 R3 2.83639 0.00084 -0.00355 0.00346 -0.00008 2.83631 R4 2.04596 0.00029 -0.00071 0.00108 0.00037 2.04633 R5 2.83627 0.00087 -0.00388 0.00390 0.00004 2.83631 R6 2.08090 0.00170 0.00372 0.00471 0.00843 2.08933 R7 2.10272 -0.00086 0.00178 -0.00345 -0.00168 2.10105 R8 2.91594 -0.00058 0.00025 -0.00706 -0.00682 2.90912 R9 2.08120 0.00157 0.00372 0.00427 0.00799 2.08919 R10 2.10297 -0.00096 0.00180 -0.00381 -0.00201 2.10096 R11 2.91697 -0.00109 0.00143 -0.01079 -0.00938 2.90760 R12 2.92007 -0.00215 0.00138 -0.00859 -0.00723 2.91284 R13 2.09385 -0.00064 0.00138 -0.00235 -0.00096 2.09289 R14 2.09066 -0.00096 0.00066 -0.00328 -0.00262 2.08804 R15 2.09092 -0.00108 0.00065 -0.00367 -0.00302 2.08790 R16 2.09415 -0.00074 0.00137 -0.00268 -0.00130 2.09284 A1 2.16070 0.00008 -0.00091 -0.00516 -0.00589 2.15481 A2 2.04776 0.00020 -0.00133 -0.00429 -0.00545 2.04231 A3 2.07472 -0.00027 0.00261 0.00958 0.01134 2.08606 A4 2.16191 -0.00011 -0.00013 -0.00669 -0.00666 2.15524 A5 2.07354 -0.00008 0.00447 0.01047 0.01411 2.08764 A6 2.04773 0.00019 -0.00395 -0.00366 -0.00745 2.04028 A7 1.94830 0.00002 -0.00212 -0.00312 -0.00496 1.94334 A8 1.89735 0.00003 -0.00104 0.00052 -0.00070 1.89665 A9 1.93369 -0.00012 0.00644 0.00832 0.01406 1.94775 A10 1.85904 -0.00031 -0.00570 -0.00540 -0.01116 1.84787 A11 1.91687 0.00041 -0.00425 -0.00014 -0.00410 1.91277 A12 1.90665 -0.00003 0.00665 -0.00070 0.00595 1.91260 A13 1.94857 0.00008 -0.00228 -0.00276 -0.00475 1.94381 A14 1.89687 0.00008 -0.00082 0.00186 0.00092 1.89779 A15 1.93221 -0.00010 0.00572 0.00877 0.01374 1.94595 A16 1.85892 -0.00029 -0.00574 -0.00512 -0.01093 1.84799 A17 1.91758 0.00033 -0.00367 -0.00125 -0.00462 1.91296 A18 1.90782 -0.00012 0.00681 -0.00205 0.00477 1.91259 A19 1.98493 0.00064 0.00212 0.01307 0.01444 1.99937 A20 1.89532 -0.00012 0.00089 -0.00206 -0.00095 1.89438 A21 1.90394 0.00004 0.00104 -0.00213 -0.00089 1.90306 A22 1.89891 -0.00030 -0.00110 -0.00166 -0.00267 1.89625 A23 1.92205 -0.00035 0.00015 -0.00603 -0.00562 1.91643 A24 1.85393 0.00005 -0.00346 -0.00212 -0.00572 1.84821 A25 1.98405 0.00074 0.00198 0.01349 0.01472 1.99877 A26 1.90476 -0.00005 0.00143 -0.00303 -0.00135 1.90341 A27 1.89596 -0.00019 0.00084 -0.00315 -0.00213 1.89383 A28 1.92232 -0.00034 -0.00009 -0.00592 -0.00576 1.91656 A29 1.89867 -0.00030 -0.00114 -0.00080 -0.00181 1.89686 A30 1.85335 0.00010 -0.00337 -0.00154 -0.00505 1.84830 D1 -0.00028 -0.00002 0.00012 0.00015 0.00023 -0.00004 D2 -3.13678 -0.00055 0.01798 -0.02898 -0.01102 3.13538 D3 3.13594 0.00051 -0.01777 0.02906 0.01129 -3.13595 D4 -0.00056 -0.00003 0.00009 -0.00007 0.00004 -0.00053 D5 -0.20903 0.00016 -0.03218 -0.01095 -0.04320 -0.25223 D6 1.83656 -0.00019 -0.04114 -0.01907 -0.06011 1.77645 D7 -2.35130 -0.00029 -0.02985 -0.01452 -0.04446 -2.39576 D8 2.93760 -0.00032 -0.01545 -0.03799 -0.05356 2.88404 D9 -1.30001 -0.00068 -0.02441 -0.04610 -0.07046 -1.37047 D10 0.79532 -0.00078 -0.01312 -0.04156 -0.05481 0.74051 D11 -2.93958 0.00035 0.01568 0.03818 0.05401 -2.88557 D12 1.29830 0.00060 0.02464 0.04491 0.06954 1.36784 D13 -0.79726 0.00075 0.01346 0.04090 0.05452 -0.74274 D14 0.20677 -0.00015 0.03247 0.01097 0.04349 0.25026 D15 -1.83853 0.00010 0.04144 0.01769 0.05901 -1.77952 D16 2.34910 0.00025 0.03026 0.01369 0.04399 2.39309 D17 -0.74821 0.00031 0.01279 0.03756 0.05048 -0.69773 D18 1.36860 0.00026 0.01341 0.04259 0.05600 1.42460 D19 -2.90116 0.00029 0.01035 0.03781 0.04825 -2.85291 D20 -2.90862 0.00008 0.01396 0.03591 0.04999 -2.85863 D21 -0.79181 0.00004 0.01459 0.04094 0.05551 -0.73630 D22 1.22162 0.00006 0.01152 0.03616 0.04776 1.26938 D23 1.34155 0.00025 0.01935 0.04291 0.06237 1.40392 D24 -2.82482 0.00020 0.01997 0.04794 0.06789 -2.75693 D25 -0.81139 0.00023 0.01691 0.04316 0.06014 -0.75126 D26 0.75772 -0.00034 -0.01360 -0.03747 -0.05117 0.70655 D27 2.91101 -0.00030 -0.01128 -0.03794 -0.04927 2.86174 D28 -1.35865 -0.00031 -0.01405 -0.04310 -0.05712 -1.41577 D29 2.91795 -0.00009 -0.01508 -0.03581 -0.05101 2.86694 D30 -1.21194 -0.00004 -0.01276 -0.03628 -0.04911 -1.26105 D31 0.80159 -0.00006 -0.01553 -0.04145 -0.05696 0.74463 D32 -1.33127 -0.00031 -0.02011 -0.04389 -0.06409 -1.39536 D33 0.82202 -0.00027 -0.01778 -0.04436 -0.06219 0.75983 D34 2.83554 -0.00028 -0.02056 -0.04953 -0.07004 2.76550 D35 -0.00625 -0.00002 0.00009 -0.00023 -0.00010 -0.00635 D36 -2.14993 -0.00023 -0.00311 -0.00149 -0.00455 -2.15448 D37 2.10861 0.00001 0.00167 0.00412 0.00570 2.11431 D38 -2.12105 -0.00008 -0.00165 -0.00508 -0.00661 -2.12766 D39 2.01845 -0.00029 -0.00486 -0.00633 -0.01105 2.00740 D40 -0.00620 -0.00004 -0.00008 -0.00073 -0.00080 -0.00700 D41 2.13680 0.00023 0.00307 0.00180 0.00485 2.14165 D42 -0.00688 0.00002 -0.00014 0.00054 0.00040 -0.00648 D43 -2.03153 0.00026 0.00464 0.00615 0.01066 -2.02088 Item Value Threshold Converged? Maximum Force 0.002146 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.161314 0.001800 NO RMS Displacement 0.039138 0.001200 NO Predicted change in Energy=-2.957973D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.486066 -0.724608 -0.082032 2 1 0 -3.074683 0.175921 -0.203810 3 6 0 -1.147623 -0.737022 -0.081671 4 1 0 -0.541853 0.152303 -0.203150 5 6 0 -3.237664 -2.010818 0.100971 6 1 0 -4.300880 -1.825026 0.340680 7 1 0 -3.235532 -2.564564 -0.863144 8 6 0 -0.418024 -2.035712 0.102245 9 1 0 0.648473 -1.868422 0.340673 10 1 0 -0.430970 -2.591993 -0.860270 11 6 0 -2.605915 -2.884929 1.199470 12 6 0 -1.064542 -2.894604 1.203023 13 1 0 -2.960032 -2.523148 2.184503 14 1 0 -2.986527 -3.917633 1.101691 15 1 0 -0.696389 -3.932494 1.113687 16 1 0 -0.709771 -2.530465 2.186925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082706 0.000000 3 C 1.338500 2.135870 0.000000 4 H 2.136260 2.532940 1.082873 0.000000 5 C 1.500908 2.213884 2.454422 3.469724 0.000000 6 H 2.164059 2.409111 3.362315 4.282040 1.105625 7 H 2.134777 2.823270 2.882702 3.882379 1.111826 8 C 2.455555 3.470278 1.500912 2.212693 2.819750 9 H 3.363380 4.282253 2.164348 2.407477 3.896126 10 H 2.883782 3.883491 2.135585 2.824051 3.023124 11 C 2.514677 3.399668 2.895072 3.930964 1.539441 12 C 2.894992 3.930390 2.512469 3.396199 2.591921 13 H 2.931991 3.605851 3.407436 4.325103 2.163486 14 H 3.441957 4.297591 3.859818 4.923761 2.168053 15 H 3.863058 4.926576 3.441444 4.294590 3.343129 16 H 3.400663 4.316590 2.924838 3.596929 3.318355 6 7 8 9 10 6 H 0.000000 7 H 1.769485 0.000000 8 C 3.895871 3.024899 0.000000 9 H 4.949543 4.125444 1.105554 0.000000 10 H 4.123921 2.804698 1.111778 1.769468 0.000000 11 C 2.175735 2.180237 2.590741 3.515944 3.009772 12 C 3.515894 3.015157 1.538634 2.175113 2.179488 13 H 2.384309 3.060355 3.321927 4.104836 3.958729 14 H 2.585666 2.398620 3.337323 4.241655 3.483889 15 H 4.246330 3.496619 2.167553 2.581976 2.400812 16 H 4.099064 3.960247 2.162357 2.385743 3.060541 11 12 13 14 15 11 C 0.000000 12 C 1.541407 0.000000 13 H 1.107508 2.166602 0.000000 14 H 1.104945 2.179652 1.765721 0.000000 15 H 2.179688 1.104868 2.873496 2.290217 0.000000 16 H 2.167043 1.107485 2.250274 2.878469 1.765702 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 -0.681919 -1.293808 -0.173718 2 1 0 -1.286077 -2.120863 -0.524752 3 6 0 0.656526 -1.305961 -0.172372 4 1 0 1.246759 -2.143764 -0.522122 5 6 0 -1.411023 -0.080536 0.325388 6 1 0 -2.475776 -0.100302 0.028207 7 1 0 -1.405255 -0.094111 1.437116 8 6 0 1.408603 -0.106960 0.327141 9 1 0 2.473534 -0.148084 0.033063 10 1 0 1.399346 -0.117280 1.438833 11 6 0 -0.758558 1.219697 -0.178161 12 6 0 0.782758 1.203318 -0.181663 13 1 0 -1.112953 1.415224 -1.209058 14 1 0 -1.122551 2.065568 0.432506 15 1 0 1.167549 2.045067 0.421767 16 1 0 1.137097 1.384046 -1.215251 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6134944 4.6057545 2.5907307 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 146.5349672305 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 1\finalhexeneiswear.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999817 -0.001074 -0.000025 0.019121 Ang= -2.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.175258903207E-02 A.U. after 11 cycles NFock= 10 Conv=0.80D-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 0.001035293 -0.000769085 0.000532128 2 1 -0.000299819 0.000500033 -0.000383294 3 6 -0.000697030 -0.000451420 0.000387572 4 1 0.000182416 0.000544272 -0.000392759 5 6 -0.000184629 -0.000002956 -0.000778237 6 1 -0.000044177 0.000368410 0.000047406 7 1 0.000076371 0.000149557 0.000382672 8 6 0.000126735 0.000086155 -0.001006094 9 1 0.000094950 0.000416439 0.000016827 10 1 -0.000071961 0.000213409 0.000319759 11 6 0.000493618 -0.000071313 0.000292263 12 6 -0.000652250 -0.000252859 0.000509197 13 1 -0.000073744 0.000024818 0.000099645 14 1 0.000067563 -0.000344930 -0.000122758 15 1 -0.000080223 -0.000413074 -0.000088441 16 1 0.000026886 0.000002543 0.000184113 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035293 RMS 0.000396326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000971169 RMS 0.000219978 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.97D-04 DEPred=-2.96D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.11D-01 DXNew= 2.1316D+00 9.3224D-01 Trust test= 1.00D+00 RLast= 3.11D-01 DXMaxT set to 1.27D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00347 0.00494 0.00991 0.01282 0.01516 Eigenvalues --- 0.02852 0.03061 0.03683 0.04435 0.04909 Eigenvalues --- 0.05187 0.05653 0.05707 0.07814 0.08719 Eigenvalues --- 0.08745 0.09076 0.09112 0.09977 0.11713 Eigenvalues --- 0.12437 0.15893 0.16000 0.18397 0.19743 Eigenvalues --- 0.20473 0.20994 0.26450 0.27146 0.30249 Eigenvalues --- 0.32375 0.32646 0.35128 0.36736 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37259 0.37377 Eigenvalues --- 0.37801 0.55183 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.01796590D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10849 -0.10849 Iteration 1 RMS(Cart)= 0.01031933 RMS(Int)= 0.00006100 Iteration 2 RMS(Cart)= 0.00006572 RMS(Int)= 0.00002859 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04602 0.00062 0.00035 0.00225 0.00260 2.04862 R2 2.52940 -0.00075 0.00007 -0.00187 -0.00180 2.52760 R3 2.83631 -0.00014 -0.00001 -0.00077 -0.00078 2.83553 R4 2.04633 0.00059 0.00004 0.00189 0.00193 2.04826 R5 2.83631 -0.00015 0.00000 -0.00084 -0.00084 2.83547 R6 2.08933 0.00011 0.00091 0.00031 0.00122 2.09055 R7 2.10105 -0.00041 -0.00018 -0.00139 -0.00157 2.09948 R8 2.90912 0.00048 -0.00074 0.00109 0.00035 2.90948 R9 2.08919 0.00016 0.00087 0.00042 0.00128 2.09048 R10 2.10096 -0.00038 -0.00022 -0.00134 -0.00156 2.09940 R11 2.90760 0.00097 -0.00102 0.00383 0.00281 2.91041 R12 2.91284 -0.00032 -0.00078 -0.00089 -0.00167 2.91117 R13 2.09289 0.00012 -0.00010 0.00031 0.00021 2.09309 R14 2.08804 0.00031 -0.00028 0.00088 0.00060 2.08864 R15 2.08790 0.00037 -0.00033 0.00104 0.00071 2.08861 R16 2.09284 0.00017 -0.00014 0.00045 0.00031 2.09315 A1 2.15481 -0.00015 -0.00064 -0.00157 -0.00219 2.15262 A2 2.04231 -0.00005 -0.00059 -0.00087 -0.00144 2.04087 A3 2.08606 0.00020 0.00123 0.00251 0.00363 2.08969 A4 2.15524 -0.00014 -0.00072 -0.00168 -0.00237 2.15287 A5 2.08764 -0.00009 0.00153 0.00081 0.00223 2.08988 A6 2.04028 0.00023 -0.00081 0.00093 0.00015 2.04043 A7 1.94334 -0.00021 -0.00054 -0.00316 -0.00367 1.93967 A8 1.89665 -0.00007 -0.00008 0.00018 0.00011 1.89676 A9 1.94775 0.00016 0.00153 0.00184 0.00328 1.95104 A10 1.84787 0.00010 -0.00121 0.00148 0.00026 1.84813 A11 1.91277 0.00014 -0.00045 0.00108 0.00067 1.91344 A12 1.91260 -0.00012 0.00065 -0.00147 -0.00082 1.91177 A13 1.94381 -0.00028 -0.00052 -0.00351 -0.00399 1.93982 A14 1.89779 -0.00009 0.00010 -0.00053 -0.00043 1.89736 A15 1.94595 0.00016 0.00149 0.00202 0.00343 1.94938 A16 1.84799 0.00009 -0.00119 0.00137 0.00017 1.84816 A17 1.91296 0.00021 -0.00050 0.00153 0.00107 1.91402 A18 1.91259 -0.00010 0.00052 -0.00094 -0.00041 1.91218 A19 1.99937 -0.00015 0.00157 0.00082 0.00229 2.00166 A20 1.89438 0.00006 -0.00010 0.00000 -0.00008 1.89429 A21 1.90306 0.00007 -0.00010 -0.00085 -0.00091 1.90215 A22 1.89625 0.00000 -0.00029 0.00116 0.00089 1.89714 A23 1.91643 0.00001 -0.00061 -0.00196 -0.00253 1.91389 A24 1.84821 0.00002 -0.00062 0.00088 0.00024 1.84846 A25 1.99877 -0.00020 0.00160 0.00082 0.00232 2.00109 A26 1.90341 0.00015 -0.00015 -0.00048 -0.00059 1.90282 A27 1.89383 0.00009 -0.00023 0.00058 0.00037 1.89420 A28 1.91656 -0.00003 -0.00063 -0.00219 -0.00278 1.91378 A29 1.89686 -0.00001 -0.00020 0.00057 0.00039 1.89725 A30 1.84830 0.00000 -0.00055 0.00074 0.00018 1.84848 D1 -0.00004 0.00002 0.00003 0.00031 0.00034 0.00029 D2 3.13538 0.00024 -0.00120 0.01233 0.01112 -3.13669 D3 -3.13595 -0.00021 0.00123 -0.01296 -0.01172 3.13551 D4 -0.00053 0.00001 0.00000 -0.00094 -0.00094 -0.00146 D5 -0.25223 -0.00003 -0.00469 -0.01692 -0.02162 -0.27385 D6 1.77645 -0.00008 -0.00652 -0.01680 -0.02332 1.75313 D7 -2.39576 -0.00018 -0.00482 -0.01736 -0.02219 -2.41796 D8 2.88404 0.00018 -0.00581 -0.00450 -0.01032 2.87372 D9 -1.37047 0.00014 -0.00764 -0.00438 -0.01202 -1.38249 D10 0.74051 0.00004 -0.00595 -0.00493 -0.01090 0.72961 D11 -2.88557 -0.00018 0.00586 0.00580 0.01167 -2.87390 D12 1.36784 -0.00007 0.00754 0.00645 0.01400 1.38184 D13 -0.74274 0.00001 0.00591 0.00670 0.01263 -0.73011 D14 0.25026 0.00003 0.00472 0.01703 0.02176 0.27202 D15 -1.77952 0.00014 0.00640 0.01769 0.02409 -1.75543 D16 2.39309 0.00022 0.00477 0.01793 0.02272 2.41581 D17 -0.69773 0.00010 0.00548 0.00587 0.01136 -0.68637 D18 1.42460 0.00005 0.00608 0.00792 0.01400 1.43860 D19 -2.85291 0.00014 0.00523 0.00851 0.01376 -2.83915 D20 -2.85863 0.00016 0.00542 0.00787 0.01330 -2.84533 D21 -0.73630 0.00011 0.00602 0.00992 0.01594 -0.72036 D22 1.26938 0.00020 0.00518 0.01050 0.01569 1.28507 D23 1.40392 0.00003 0.00677 0.00630 0.01307 1.41699 D24 -2.75693 -0.00002 0.00737 0.00835 0.01571 -2.74122 D25 -0.75126 0.00007 0.00652 0.00894 0.01547 -0.73579 D26 0.70655 -0.00007 -0.00555 -0.00583 -0.01140 0.69515 D27 2.86174 -0.00013 -0.00535 -0.00848 -0.01384 2.84790 D28 -1.41577 0.00000 -0.00620 -0.00754 -0.01374 -1.42952 D29 2.86694 -0.00015 -0.00553 -0.00782 -0.01337 2.85357 D30 -1.26105 -0.00021 -0.00533 -0.01047 -0.01581 -1.27686 D31 0.74463 -0.00008 -0.00618 -0.00954 -0.01572 0.72891 D32 -1.39536 0.00001 -0.00695 -0.00584 -0.01279 -1.40816 D33 0.75983 -0.00005 -0.00675 -0.00849 -0.01524 0.74459 D34 2.76550 0.00008 -0.00760 -0.00756 -0.01514 2.75036 D35 -0.00635 0.00003 -0.00001 0.00002 0.00001 -0.00634 D36 -2.15448 -0.00001 -0.00049 0.00176 0.00127 -2.15321 D37 2.11431 0.00001 0.00062 0.00174 0.00235 2.11667 D38 -2.12766 0.00005 -0.00072 -0.00139 -0.00210 -2.12976 D39 2.00740 0.00001 -0.00120 0.00034 -0.00084 2.00656 D40 -0.00700 0.00003 -0.00009 0.00033 0.00024 -0.00676 D41 2.14165 0.00002 0.00053 -0.00203 -0.00151 2.14014 D42 -0.00648 -0.00001 0.00004 -0.00029 -0.00025 -0.00673 D43 -2.02088 0.00001 0.00116 -0.00030 0.00084 -2.02004 Item Value Threshold Converged? Maximum Force 0.000971 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.036710 0.001800 NO RMS Displacement 0.010311 0.001200 NO Predicted change in Energy=-2.377459D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.485077 -0.725490 -0.083973 2 1 0 -3.072947 0.174861 -0.221861 3 6 0 -1.147582 -0.737319 -0.084514 4 1 0 -0.543869 0.152227 -0.222576 5 6 0 -3.240492 -2.007844 0.106836 6 1 0 -4.300599 -1.813021 0.355941 7 1 0 -3.251119 -2.561209 -0.856484 8 6 0 -0.414576 -2.032392 0.107556 9 1 0 0.649021 -1.855965 0.355321 10 1 0 -0.414700 -2.588039 -0.854462 11 6 0 -2.605744 -2.887861 1.199136 12 6 0 -1.065258 -2.897740 1.202891 13 1 0 -2.960970 -2.534147 2.186818 14 1 0 -2.983937 -3.921004 1.093365 15 1 0 -0.699983 -3.936360 1.105897 16 1 0 -0.710168 -2.541913 2.189900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084083 0.000000 3 C 1.337548 2.134939 0.000000 4 H 2.134921 2.529179 1.083892 0.000000 5 C 1.500497 2.213666 2.455834 3.470763 0.000000 6 H 2.161565 2.406794 3.360454 4.279007 1.106271 7 H 2.133882 2.814350 2.889183 3.885071 1.110995 8 C 2.455942 3.470939 1.500468 2.213202 2.826023 9 H 3.360584 4.279070 2.161621 2.406198 3.900401 10 H 2.889498 3.885881 2.134268 2.815141 3.040694 11 C 2.517296 3.408487 2.898073 3.938874 1.539628 12 C 2.896649 3.937209 2.516269 3.406773 2.593240 13 H 2.941803 3.626706 3.417004 4.343289 2.163666 14 H 3.441844 4.302772 3.859462 4.927153 2.167773 15 H 3.861610 4.929101 3.442570 4.301831 3.342377 16 H 3.408840 4.333610 2.936128 3.620232 3.320681 6 7 8 9 10 6 H 0.000000 7 H 1.769511 0.000000 8 C 3.900128 3.042203 0.000000 9 H 4.949807 4.144507 1.106233 0.000000 10 H 4.143180 2.836547 1.110956 1.769466 0.000000 11 C 2.176877 2.179170 2.593182 3.517148 3.017919 12 C 3.515874 3.021964 1.540122 2.177711 2.179872 13 H 2.380491 3.057221 3.325540 4.104431 3.966835 14 H 2.592486 2.392141 3.337708 4.243522 3.488811 15 H 4.246815 3.500039 2.168695 2.590602 2.396323 16 H 4.097057 3.967021 2.164057 2.384031 3.059014 11 12 13 14 15 11 C 0.000000 12 C 1.540522 0.000000 13 H 1.107617 2.166573 0.000000 14 H 1.105260 2.177244 1.766221 0.000000 15 H 2.177147 1.105244 2.871699 2.284040 0.000000 16 H 2.166679 1.107650 2.250817 2.876509 1.766253 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 -0.655464 -1.307474 -0.172138 2 1 0 -1.242463 -2.154004 -0.509857 3 6 0 0.682018 -1.294239 -0.170527 4 1 0 1.286587 -2.128592 -0.506940 5 6 0 -1.412078 -0.108585 0.319483 6 1 0 -2.473217 -0.152028 0.009752 7 1 0 -1.418617 -0.122977 1.430366 8 6 0 1.413801 -0.080056 0.321058 9 1 0 2.476346 -0.103061 0.014104 10 1 0 1.417757 -0.091795 1.431945 11 6 0 -0.782401 1.206618 -0.174685 12 6 0 0.758050 1.220868 -0.178504 13 1 0 -1.141876 1.404325 -1.203522 14 1 0 -1.160419 2.040934 0.443877 15 1 0 1.123453 2.066219 0.432582 16 1 0 1.108888 1.418183 -1.210429 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6118952 4.6011368 2.5831105 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 146.4856044433 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 1\finalhexeneiswear.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.000436 -0.000061 -0.009859 Ang= -1.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.177783826615E-02 A.U. after 11 cycles NFock= 10 Conv=0.63D-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 -0.000134623 -0.000225339 -0.000163461 2 1 -0.000081645 0.000077581 0.000051723 3 6 0.000148402 -0.000218337 -0.000071780 4 1 0.000107292 0.000184820 0.000020176 5 6 -0.000342198 0.000167371 -0.000135497 6 1 0.000128141 0.000077523 0.000084480 7 1 0.000105174 0.000025956 0.000002225 8 6 0.000162234 -0.000058543 0.000048630 9 1 -0.000153659 0.000047317 0.000122493 10 1 -0.000122180 0.000013178 0.000039809 11 6 -0.000011351 0.000078243 0.000136289 12 6 0.000157880 0.000207865 -0.000032782 13 1 -0.000003061 0.000032266 0.000038909 14 1 -0.000088308 -0.000250173 -0.000052309 15 1 0.000110133 -0.000207762 -0.000083419 16 1 0.000017771 0.000048035 -0.000005486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342198 RMS 0.000125910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000269072 RMS 0.000074093 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= -2.52D-05 DEPred=-2.38D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.96D-02 DXNew= 2.1316D+00 2.6865D-01 Trust test= 1.06D+00 RLast= 8.96D-02 DXMaxT set to 1.27D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00285 0.00492 0.00992 0.01333 0.01513 Eigenvalues --- 0.02847 0.03125 0.03670 0.04429 0.04906 Eigenvalues --- 0.05190 0.05490 0.05694 0.07843 0.08734 Eigenvalues --- 0.08784 0.09101 0.09157 0.10204 0.11741 Eigenvalues --- 0.12438 0.15890 0.16019 0.18666 0.19808 Eigenvalues --- 0.20526 0.21084 0.26433 0.27201 0.30266 Eigenvalues --- 0.32216 0.32882 0.35219 0.36713 0.37185 Eigenvalues --- 0.37230 0.37230 0.37230 0.37254 0.37355 Eigenvalues --- 0.38085 0.55811 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.15026796D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01963 0.02282 -0.04246 Iteration 1 RMS(Cart)= 0.00282125 RMS(Int)= 0.00001369 Iteration 2 RMS(Cart)= 0.00000579 RMS(Int)= 0.00001293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04862 0.00010 0.00019 0.00037 0.00056 2.04918 R2 2.52760 0.00022 -0.00001 0.00022 0.00021 2.52781 R3 2.83553 -0.00010 -0.00002 -0.00046 -0.00048 2.83505 R4 2.04826 0.00021 0.00005 0.00067 0.00072 2.04898 R5 2.83547 -0.00005 -0.00001 -0.00036 -0.00038 2.83510 R6 2.09055 -0.00009 0.00038 -0.00041 -0.00003 2.09052 R7 2.09948 -0.00002 -0.00010 -0.00009 -0.00019 2.09929 R8 2.90948 0.00021 -0.00028 0.00156 0.00128 2.91075 R9 2.09048 -0.00011 0.00036 -0.00045 -0.00008 2.09040 R10 2.09940 -0.00004 -0.00012 -0.00014 -0.00026 2.09915 R11 2.91041 -0.00014 -0.00034 -0.00009 -0.00043 2.90997 R12 2.91117 0.00021 -0.00034 0.00082 0.00048 2.91164 R13 2.09309 0.00005 -0.00004 0.00018 0.00015 2.09324 R14 2.08864 0.00027 -0.00010 0.00087 0.00077 2.08941 R15 2.08861 0.00024 -0.00011 0.00081 0.00069 2.08930 R16 2.09315 0.00002 -0.00005 0.00013 0.00008 2.09323 A1 2.15262 0.00002 -0.00029 -0.00019 -0.00047 2.15215 A2 2.04087 -0.00005 -0.00026 -0.00057 -0.00081 2.04005 A3 2.08969 0.00003 0.00055 0.00078 0.00129 2.09098 A4 2.15287 0.00000 -0.00033 -0.00030 -0.00061 2.15226 A5 2.08988 -0.00002 0.00064 0.00028 0.00088 2.09076 A6 2.04043 0.00002 -0.00031 0.00002 -0.00027 2.04016 A7 1.93967 -0.00002 -0.00028 -0.00085 -0.00112 1.93855 A8 1.89676 -0.00005 -0.00003 -0.00053 -0.00056 1.89620 A9 1.95104 0.00001 0.00066 0.00020 0.00082 1.95186 A10 1.84813 0.00008 -0.00047 0.00157 0.00109 1.84922 A11 1.91344 0.00001 -0.00016 -0.00005 -0.00019 1.91325 A12 1.91177 -0.00002 0.00024 -0.00026 -0.00002 1.91175 A13 1.93982 -0.00002 -0.00028 -0.00074 -0.00101 1.93881 A14 1.89736 -0.00005 0.00003 -0.00043 -0.00040 1.89696 A15 1.94938 0.00009 0.00065 0.00048 0.00110 1.95047 A16 1.84816 0.00010 -0.00046 0.00172 0.00125 1.84941 A17 1.91402 -0.00008 -0.00018 -0.00053 -0.00069 1.91333 A18 1.91218 -0.00004 0.00019 -0.00044 -0.00024 1.91193 A19 2.00166 -0.00004 0.00066 0.00018 0.00080 2.00246 A20 1.89429 0.00002 -0.00004 -0.00014 -0.00017 1.89412 A21 1.90215 0.00000 -0.00006 -0.00019 -0.00023 1.90191 A22 1.89714 -0.00002 -0.00010 -0.00017 -0.00026 1.89688 A23 1.91389 0.00004 -0.00029 0.00002 -0.00026 1.91364 A24 1.84846 0.00001 -0.00024 0.00031 0.00007 1.84852 A25 2.00109 0.00001 0.00067 0.00019 0.00082 2.00192 A26 1.90282 -0.00004 -0.00007 -0.00057 -0.00063 1.90219 A27 1.89420 -0.00003 -0.00008 -0.00032 -0.00039 1.89381 A28 1.91378 0.00005 -0.00030 0.00026 -0.00002 1.91376 A29 1.89725 -0.00001 -0.00007 0.00003 -0.00003 1.89721 A30 1.84848 0.00002 -0.00021 0.00043 0.00021 1.84869 D1 0.00029 -0.00002 0.00002 -0.00067 -0.00065 -0.00036 D2 -3.13669 -0.00007 -0.00025 -0.00139 -0.00164 -3.13832 D3 3.13551 0.00004 0.00025 0.00168 0.00193 3.13744 D4 -0.00146 -0.00001 -0.00002 0.00096 0.00094 -0.00052 D5 -0.27385 -0.00001 -0.00226 -0.00068 -0.00294 -0.27679 D6 1.75313 0.00004 -0.00301 0.00042 -0.00259 1.75055 D7 -2.41796 -0.00001 -0.00232 -0.00014 -0.00247 -2.42043 D8 2.87372 -0.00007 -0.00248 -0.00288 -0.00536 2.86836 D9 -1.38249 -0.00002 -0.00323 -0.00178 -0.00500 -1.38749 D10 0.72961 -0.00007 -0.00254 -0.00234 -0.00489 0.72472 D11 -2.87390 0.00007 0.00252 0.00137 0.00390 -2.86999 D12 1.38184 -0.00001 0.00323 -0.00004 0.00319 1.38503 D13 -0.73011 0.00002 0.00256 0.00049 0.00307 -0.72705 D14 0.27202 0.00002 0.00227 0.00070 0.00298 0.27500 D15 -1.75543 -0.00006 0.00298 -0.00071 0.00226 -1.75317 D16 2.41581 -0.00003 0.00231 -0.00018 0.00214 2.41795 D17 -0.68637 0.00005 0.00237 0.00188 0.00425 -0.68212 D18 1.43860 0.00002 0.00265 0.00168 0.00433 1.44293 D19 -2.83915 0.00004 0.00232 0.00187 0.00419 -2.83496 D20 -2.84533 0.00007 0.00238 0.00286 0.00525 -2.84008 D21 -0.72036 0.00003 0.00267 0.00266 0.00533 -0.71503 D22 1.28507 0.00005 0.00234 0.00285 0.00519 1.29026 D23 1.41699 -0.00001 0.00290 0.00116 0.00406 1.42105 D24 -2.74122 -0.00005 0.00319 0.00095 0.00414 -2.73708 D25 -0.73579 -0.00003 0.00286 0.00115 0.00400 -0.73179 D26 0.69515 -0.00004 -0.00240 -0.00110 -0.00350 0.69165 D27 2.84790 0.00000 -0.00236 -0.00106 -0.00343 2.84447 D28 -1.42952 -0.00002 -0.00269 -0.00103 -0.00372 -1.43324 D29 2.85357 -0.00006 -0.00243 -0.00209 -0.00453 2.84905 D30 -1.27686 -0.00002 -0.00240 -0.00205 -0.00445 -1.28132 D31 0.72891 -0.00004 -0.00273 -0.00202 -0.00475 0.72416 D32 -1.40816 -0.00001 -0.00297 -0.00058 -0.00355 -1.41171 D33 0.74459 0.00003 -0.00294 -0.00054 -0.00348 0.74111 D34 2.75036 0.00002 -0.00327 -0.00051 -0.00377 2.74659 D35 -0.00634 0.00001 0.00000 -0.00012 -0.00012 -0.00646 D36 -2.15321 0.00002 -0.00017 0.00029 0.00012 -2.15308 D37 2.11667 -0.00003 0.00029 -0.00038 -0.00009 2.11657 D38 -2.12976 0.00002 -0.00032 0.00007 -0.00025 -2.13001 D39 2.00656 0.00004 -0.00049 0.00047 0.00000 2.00655 D40 -0.00676 -0.00001 -0.00003 -0.00019 -0.00022 -0.00698 D41 2.14014 0.00000 0.00018 -0.00022 -0.00004 2.14010 D42 -0.00673 0.00002 0.00001 0.00019 0.00020 -0.00652 D43 -2.02004 -0.00003 0.00047 -0.00048 -0.00001 -2.02005 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.010691 0.001800 NO RMS Displacement 0.002820 0.001200 NO Predicted change in Energy=-2.312402D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.485098 -0.726368 -0.086562 2 1 0 -3.072708 0.174366 -0.225394 3 6 0 -1.147491 -0.738078 -0.086359 4 1 0 -0.544118 0.152026 -0.225305 5 6 0 -3.242044 -2.006996 0.107746 6 1 0 -4.300590 -1.808854 0.360781 7 1 0 -3.256776 -2.560465 -0.855345 8 6 0 -0.413418 -2.031841 0.108877 9 1 0 0.648764 -1.852683 0.360526 10 1 0 -0.409969 -2.587742 -0.852831 11 6 0 -2.605735 -2.888643 1.198774 12 6 0 -1.064996 -2.898325 1.202458 13 1 0 -2.960724 -2.536537 2.187204 14 1 0 -2.983669 -3.922159 1.091493 15 1 0 -0.699486 -3.937089 1.103724 16 1 0 -0.709940 -2.543828 2.190002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084380 0.000000 3 C 1.337658 2.135027 0.000000 4 H 2.135001 2.528688 1.084274 0.000000 5 C 1.500244 2.213142 2.456620 3.471470 0.000000 6 H 2.160533 2.405090 3.359841 4.277807 1.106258 7 H 2.133173 2.812476 2.891629 3.887554 1.110895 8 C 2.456485 3.471442 1.500269 2.213151 2.828736 9 H 3.359995 4.278035 2.160691 2.405208 3.902064 10 H 2.891028 3.887557 2.133701 2.813915 3.046412 11 C 2.518348 3.410036 2.898788 3.940043 1.540303 12 C 2.897526 3.938413 2.516847 3.408000 2.594687 13 H 2.944986 3.630724 3.419262 4.346096 2.164186 14 H 3.442306 4.303909 3.859696 4.927915 2.168494 15 H 3.861855 4.929787 3.442482 4.302479 3.343925 16 H 3.411319 4.336518 2.938368 3.623374 3.321978 6 7 8 9 10 6 H 0.000000 7 H 1.770149 0.000000 8 C 3.901703 3.048582 0.000000 9 H 4.949549 4.151210 1.106190 0.000000 10 H 4.149272 2.846940 1.110820 1.770159 0.000000 11 C 2.177317 2.179670 2.593885 3.516766 3.020102 12 C 3.516310 3.025327 1.539891 2.176968 2.179389 13 H 2.379198 3.057011 3.326098 4.102781 3.968726 14 H 2.595049 2.391438 3.338416 4.244009 3.490702 15 H 4.248447 3.503253 2.168300 2.591307 2.394299 16 H 4.096219 3.969987 2.163594 2.381332 3.057899 11 12 13 14 15 11 C 0.000000 12 C 1.540774 0.000000 13 H 1.107695 2.166657 0.000000 14 H 1.105666 2.177580 1.766651 0.000000 15 H 2.177627 1.105612 2.872050 2.284264 0.000000 16 H 2.166904 1.107690 2.250798 2.876867 1.766716 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 -0.665606 -1.302787 -0.170634 2 1 0 -1.258865 -2.145354 -0.508283 3 6 0 0.672048 -1.299692 -0.169501 4 1 0 1.269815 -2.139477 -0.505783 5 6 0 -1.414487 -0.097998 0.317619 6 1 0 -2.474342 -0.133872 0.002616 7 1 0 -1.425426 -0.112700 1.428363 8 6 0 1.414240 -0.091023 0.319453 9 1 0 2.475191 -0.122500 0.007928 10 1 0 1.421497 -0.103024 1.430184 11 6 0 -0.772935 1.213271 -0.173829 12 6 0 0.767834 1.215320 -0.177432 13 1 0 -1.130442 1.416080 -1.202442 14 1 0 -1.144285 2.049726 0.446605 15 1 0 1.139943 2.056712 0.435733 16 1 0 1.120343 1.411863 -1.208977 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6090398 4.6007759 2.5805205 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 146.4655504714 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 1\finalhexeneiswear.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000118 0.000061 0.003885 Ang= -0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.177998088304E-02 A.U. after 9 cycles NFock= 8 Conv=0.49D-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 0.000071991 0.000005067 0.000055147 2 1 0.000006348 -0.000006447 -0.000019144 3 6 -0.000074490 -0.000005538 -0.000019730 4 1 0.000015518 0.000036768 -0.000012687 5 6 -0.000070491 -0.000082204 0.000085581 6 1 0.000099267 -0.000028835 0.000066232 7 1 0.000058368 -0.000039669 0.000010963 8 6 0.000112638 0.000001956 -0.000005309 9 1 -0.000058280 -0.000005964 0.000049632 10 1 -0.000057586 -0.000020293 -0.000028142 11 6 -0.000046550 0.000139881 -0.000081868 12 6 -0.000035560 0.000072060 0.000013043 13 1 0.000012543 0.000017501 -0.000038930 14 1 -0.000019734 -0.000027652 -0.000047790 15 1 0.000014013 -0.000063960 -0.000026072 16 1 -0.000027994 0.000007329 -0.000000927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139881 RMS 0.000051044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238200 RMS 0.000035562 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -2.14D-06 DEPred=-2.31D-06 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 2.1316D+00 6.7453D-02 Trust test= 9.27D-01 RLast= 2.25D-02 DXMaxT set to 1.27D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00249 0.00491 0.00999 0.01399 0.01524 Eigenvalues --- 0.02848 0.03167 0.03675 0.04332 0.04886 Eigenvalues --- 0.04917 0.05253 0.05696 0.07850 0.08767 Eigenvalues --- 0.08829 0.09144 0.09333 0.10234 0.11757 Eigenvalues --- 0.12426 0.15892 0.16018 0.19340 0.19646 Eigenvalues --- 0.20505 0.22483 0.27159 0.28134 0.30255 Eigenvalues --- 0.32237 0.33471 0.35518 0.35796 0.36855 Eigenvalues --- 0.37230 0.37230 0.37230 0.37317 0.37377 Eigenvalues --- 0.37988 0.56687 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.50133763D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96133 0.07395 -0.03010 -0.00517 Iteration 1 RMS(Cart)= 0.00081143 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04918 -0.00001 0.00009 0.00001 0.00010 2.04928 R2 2.52781 -0.00006 -0.00007 0.00003 -0.00004 2.52777 R3 2.83505 0.00002 -0.00001 0.00006 0.00005 2.83510 R4 2.04898 0.00004 0.00004 0.00019 0.00023 2.04921 R5 2.83510 0.00001 -0.00001 0.00004 0.00003 2.83512 R6 2.09052 -0.00009 0.00009 -0.00028 -0.00019 2.09033 R7 2.09929 0.00001 -0.00006 0.00005 -0.00001 2.09928 R8 2.91075 -0.00024 -0.00007 -0.00078 -0.00085 2.90990 R9 2.09040 -0.00005 0.00009 -0.00019 -0.00010 2.09030 R10 2.09915 0.00003 -0.00006 0.00010 0.00005 2.09919 R11 2.90997 -0.00002 0.00007 -0.00005 0.00002 2.90999 R12 2.91164 -0.00005 -0.00011 -0.00002 -0.00014 2.91151 R13 2.09324 -0.00003 0.00000 -0.00005 -0.00006 2.09318 R14 2.08941 0.00004 -0.00002 0.00024 0.00022 2.08963 R15 2.08930 0.00007 -0.00002 0.00030 0.00029 2.08959 R16 2.09323 -0.00001 0.00000 0.00000 0.00000 2.09323 A1 2.15215 -0.00001 -0.00009 -0.00007 -0.00016 2.15199 A2 2.04005 0.00000 -0.00005 -0.00012 -0.00016 2.03989 A3 2.09098 0.00000 0.00014 0.00018 0.00031 2.09129 A4 2.15226 0.00001 -0.00009 -0.00004 -0.00013 2.15213 A5 2.09076 -0.00003 0.00012 -0.00003 0.00008 2.09083 A6 2.04016 0.00003 -0.00002 0.00007 0.00005 2.04021 A7 1.93855 0.00002 -0.00011 0.00007 -0.00004 1.93851 A8 1.89620 0.00001 0.00002 -0.00003 0.00000 1.89620 A9 1.95186 0.00003 0.00016 0.00010 0.00025 1.95211 A10 1.84922 0.00005 -0.00009 0.00086 0.00077 1.85000 A11 1.91325 -0.00006 0.00001 -0.00058 -0.00056 1.91268 A12 1.91175 -0.00004 0.00000 -0.00040 -0.00039 1.91135 A13 1.93881 0.00001 -0.00013 0.00005 -0.00008 1.93874 A14 1.89696 0.00000 0.00000 -0.00028 -0.00027 1.89669 A15 1.95047 0.00000 0.00015 0.00006 0.00020 1.95068 A16 1.84941 0.00004 -0.00010 0.00082 0.00072 1.85013 A17 1.91333 -0.00002 0.00004 -0.00037 -0.00033 1.91300 A18 1.91193 -0.00002 0.00002 -0.00025 -0.00023 1.91170 A19 2.00246 0.00002 0.00012 0.00016 0.00028 2.00275 A20 1.89412 -0.00001 0.00000 -0.00012 -0.00011 1.89400 A21 1.90191 -0.00003 -0.00003 -0.00027 -0.00030 1.90162 A22 1.89688 0.00000 0.00003 -0.00010 -0.00007 1.89681 A23 1.91364 0.00001 -0.00011 0.00004 -0.00006 1.91358 A24 1.84852 0.00002 -0.00002 0.00029 0.00027 1.84879 A25 2.00192 -0.00001 0.00013 0.00014 0.00026 2.00218 A26 1.90219 0.00000 0.00000 -0.00015 -0.00016 1.90204 A27 1.89381 0.00001 0.00002 0.00009 0.00011 1.89392 A28 1.91376 0.00000 -0.00013 -0.00004 -0.00016 1.91360 A29 1.89721 -0.00001 0.00001 -0.00025 -0.00024 1.89697 A30 1.84869 0.00001 -0.00003 0.00022 0.00019 1.84888 D1 -0.00036 0.00001 0.00004 0.00032 0.00035 0.00000 D2 -3.13832 0.00001 0.00040 0.00009 0.00049 -3.13783 D3 3.13744 0.00001 -0.00043 -0.00017 -0.00060 3.13685 D4 -0.00052 0.00000 -0.00007 -0.00039 -0.00046 -0.00098 D5 -0.27679 -0.00004 -0.00087 -0.00122 -0.00209 -0.27888 D6 1.75055 0.00003 -0.00103 -0.00015 -0.00118 1.74936 D7 -2.42043 0.00000 -0.00092 -0.00060 -0.00152 -2.42195 D8 2.86836 -0.00004 -0.00043 -0.00077 -0.00120 2.86715 D9 -1.38749 0.00003 -0.00060 0.00030 -0.00029 -1.38779 D10 0.72472 0.00000 -0.00048 -0.00015 -0.00063 0.72409 D11 -2.86999 0.00004 0.00054 0.00118 0.00172 -2.86827 D12 1.38503 -0.00001 0.00073 0.00032 0.00105 1.38608 D13 -0.72705 0.00002 0.00061 0.00078 0.00139 -0.72566 D14 0.27500 0.00003 0.00088 0.00097 0.00185 0.27684 D15 -1.75317 -0.00001 0.00107 0.00011 0.00118 -1.75199 D16 2.41795 0.00002 0.00095 0.00057 0.00152 2.41946 D17 -0.68212 0.00000 0.00050 0.00045 0.00095 -0.68117 D18 1.44293 0.00000 0.00062 0.00035 0.00096 1.44390 D19 -2.83496 0.00000 0.00057 0.00049 0.00106 -2.83390 D20 -2.84008 0.00000 0.00052 0.00070 0.00123 -2.83885 D21 -0.71503 0.00000 0.00064 0.00060 0.00124 -0.71378 D22 1.29026 0.00000 0.00060 0.00074 0.00134 1.29160 D23 1.42105 0.00000 0.00063 0.00021 0.00084 1.42190 D24 -2.73708 0.00000 0.00075 0.00011 0.00086 -2.73622 D25 -0.73179 0.00000 0.00070 0.00025 0.00095 -0.73083 D26 0.69165 0.00000 -0.00053 -0.00036 -0.00089 0.69076 D27 2.84447 -0.00001 -0.00061 -0.00042 -0.00103 2.84344 D28 -1.43324 0.00001 -0.00064 -0.00020 -0.00084 -1.43408 D29 2.84905 0.00000 -0.00056 -0.00052 -0.00108 2.84796 D30 -1.28132 -0.00001 -0.00064 -0.00058 -0.00122 -1.28254 D31 0.72416 0.00001 -0.00067 -0.00036 -0.00103 0.72313 D32 -1.41171 0.00002 -0.00065 0.00012 -0.00053 -1.41224 D33 0.74111 0.00001 -0.00072 0.00006 -0.00067 0.74045 D34 2.74659 0.00003 -0.00075 0.00028 -0.00047 2.74612 D35 -0.00646 0.00000 0.00000 -0.00014 -0.00014 -0.00660 D36 -2.15308 0.00001 0.00002 -0.00001 0.00000 -2.15308 D37 2.11657 0.00001 0.00012 -0.00011 0.00000 2.11657 D38 -2.13001 0.00000 -0.00010 -0.00003 -0.00013 -2.13014 D39 2.00655 0.00002 -0.00009 0.00010 0.00001 2.00656 D40 -0.00698 0.00001 0.00001 0.00000 0.00001 -0.00697 D41 2.14010 -0.00002 -0.00003 -0.00034 -0.00037 2.13972 D42 -0.00652 -0.00001 -0.00001 -0.00022 -0.00023 -0.00676 D43 -2.02005 -0.00001 0.00009 -0.00032 -0.00023 -2.02029 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.003657 0.001800 NO RMS Displacement 0.000811 0.001200 YES Predicted change in Energy=-3.725215D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.484980 -0.726465 -0.086640 2 1 0 -3.072579 0.174181 -0.226479 3 6 0 -1.147394 -0.738085 -0.086830 4 1 0 -0.544170 0.152107 -0.226823 5 6 0 -3.242199 -2.006865 0.108302 6 1 0 -4.300238 -1.808345 0.362716 7 1 0 -3.257564 -2.560515 -0.854671 8 6 0 -0.413065 -2.031597 0.109218 9 1 0 0.648693 -1.851982 0.362099 10 1 0 -0.409046 -2.587565 -0.852479 11 6 0 -2.605780 -2.888697 1.198480 12 6 0 -1.065112 -2.898383 1.202293 13 1 0 -2.960773 -2.537085 2.187050 14 1 0 -2.983679 -3.922265 1.090384 15 1 0 -0.699713 -3.937297 1.103043 16 1 0 -0.710400 -2.544359 2.190129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084431 0.000000 3 C 1.337637 2.134963 0.000000 4 H 2.135013 2.528505 1.084397 0.000000 5 C 1.500269 2.213100 2.456845 3.471718 0.000000 6 H 2.160450 2.405142 3.359758 4.277730 1.106157 7 H 2.133189 2.812011 2.891998 3.887803 1.110892 8 C 2.456534 3.471479 1.500283 2.213295 2.829243 9 H 3.359771 4.277806 2.160609 2.405436 3.902235 10 H 2.891315 3.887612 2.133531 2.813451 3.047469 11 C 2.518208 3.410225 2.898973 3.940585 1.539853 12 C 2.897343 3.938523 2.517041 3.408701 2.594480 13 H 2.945231 3.631609 3.419835 4.347241 2.163683 14 H 3.441979 4.303824 3.859634 4.928158 2.167966 15 H 3.861601 4.929744 3.442553 4.303018 3.343698 16 H 3.411386 4.337090 2.939070 3.624944 3.321583 6 7 8 9 10 6 H 0.000000 7 H 1.770582 0.000000 8 C 3.901822 3.049592 0.000000 9 H 4.949123 4.152275 1.106137 0.000000 10 H 4.150332 2.848647 1.110845 1.770619 0.000000 11 C 2.176431 2.178981 2.594053 3.516519 3.020390 12 C 3.515553 3.025244 1.539902 2.176697 2.179247 13 H 2.377693 3.056256 3.326217 4.102201 3.968954 14 H 2.594511 2.390108 3.338468 4.243889 3.490684 15 H 4.247859 3.502967 2.168305 2.591473 2.393810 16 H 4.094887 3.969776 2.163683 2.380801 3.057801 11 12 13 14 15 11 C 0.000000 12 C 1.540703 0.000000 13 H 1.107665 2.166520 0.000000 14 H 1.105782 2.177557 1.766897 0.000000 15 H 2.177559 1.105762 2.871944 2.284050 0.000000 16 H 2.166657 1.107689 2.250388 2.876780 1.766960 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 -0.657421 -1.306832 -0.170475 2 1 0 -1.245442 -2.153505 -0.507174 3 6 0 0.680169 -1.295706 -0.169132 4 1 0 1.282973 -2.132373 -0.504592 5 6 0 -1.414016 -0.106589 0.317160 6 1 0 -2.473145 -0.148668 0.000841 7 1 0 -1.425428 -0.121140 1.427898 8 6 0 1.415122 -0.082252 0.318946 9 1 0 2.475799 -0.106905 0.006065 10 1 0 1.423091 -0.094140 1.429699 11 6 0 -0.780537 1.208364 -0.173505 12 6 0 0.760117 1.220052 -0.177312 13 1 0 -1.139364 1.409442 -1.201966 14 1 0 -1.156999 2.042128 0.447677 15 1 0 1.126922 2.063606 0.436350 16 1 0 1.110991 1.419332 -1.208888 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6091158 4.6011065 2.5802171 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 146.4662204240 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 1\finalhexeneiswear.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000006 -0.000022 -0.003107 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.178028365752E-02 A.U. after 8 cycles NFock= 7 Conv=0.85D-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 0.000033092 0.000033649 -0.000025668 2 1 0.000012171 -0.000017262 0.000006375 3 6 -0.000046613 0.000015923 0.000001457 4 1 -0.000009142 -0.000017821 0.000004993 5 6 -0.000059690 0.000041984 -0.000034463 6 1 0.000016122 -0.000000240 0.000002696 7 1 0.000012099 -0.000001505 -0.000027412 8 6 0.000038921 0.000006061 0.000007391 9 1 -0.000025929 -0.000009610 0.000010173 10 1 -0.000014264 -0.000010281 -0.000018911 11 6 0.000023123 -0.000033995 0.000061750 12 6 0.000009153 0.000002208 0.000021409 13 1 0.000009056 -0.000005467 0.000006044 14 1 0.000000572 -0.000007634 -0.000001620 15 1 0.000004423 0.000002237 -0.000005405 16 1 -0.000003092 0.000001753 -0.000008809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061750 RMS 0.000022104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085694 RMS 0.000012886 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -3.03D-07 DEPred=-3.73D-07 R= 8.13D-01 Trust test= 8.13D-01 RLast= 6.73D-03 DXMaxT set to 1.27D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.00491 0.01003 0.01401 0.01527 Eigenvalues --- 0.02858 0.03154 0.03680 0.04009 0.04710 Eigenvalues --- 0.04909 0.05239 0.05700 0.07864 0.08759 Eigenvalues --- 0.08844 0.09095 0.09403 0.09957 0.11762 Eigenvalues --- 0.12432 0.15896 0.16022 0.19426 0.19493 Eigenvalues --- 0.20690 0.23557 0.27159 0.29609 0.31469 Eigenvalues --- 0.32593 0.33856 0.35326 0.35793 0.37086 Eigenvalues --- 0.37230 0.37230 0.37232 0.37328 0.38088 Eigenvalues --- 0.38578 0.56492 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.85196406D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93419 0.12141 -0.06146 -0.00029 0.00614 Iteration 1 RMS(Cart)= 0.00018720 RMS(Int)= 0.00000192 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04928 -0.00002 -0.00001 -0.00006 -0.00007 2.04921 R2 2.52777 -0.00004 0.00002 -0.00011 -0.00009 2.52768 R3 2.83510 0.00001 -0.00002 0.00007 0.00005 2.83515 R4 2.04921 -0.00002 0.00001 -0.00005 -0.00004 2.04917 R5 2.83512 0.00001 -0.00002 0.00007 0.00005 2.83517 R6 2.09033 -0.00001 -0.00005 -0.00004 -0.00009 2.09025 R7 2.09928 0.00002 0.00001 0.00005 0.00006 2.09934 R8 2.90990 0.00009 0.00017 0.00014 0.00030 2.91020 R9 2.09030 -0.00002 -0.00005 -0.00004 -0.00010 2.09020 R10 2.09919 0.00002 0.00000 0.00006 0.00006 2.09925 R11 2.90999 0.00000 0.00002 -0.00005 -0.00004 2.90995 R12 2.91151 0.00000 0.00009 -0.00011 -0.00002 2.91149 R13 2.09318 0.00000 0.00002 -0.00003 -0.00001 2.09317 R14 2.08963 0.00001 0.00004 -0.00001 0.00003 2.08965 R15 2.08959 0.00000 0.00003 -0.00002 0.00002 2.08961 R16 2.09323 -0.00001 0.00001 -0.00004 -0.00003 2.09320 A1 2.15199 0.00000 0.00003 0.00000 0.00003 2.15202 A2 2.03989 0.00000 0.00001 0.00003 0.00004 2.03993 A3 2.09129 -0.00001 -0.00004 -0.00003 -0.00006 2.09123 A4 2.15213 0.00000 0.00003 -0.00001 0.00001 2.15214 A5 2.09083 0.00001 -0.00006 0.00003 -0.00002 2.09082 A6 2.04021 -0.00001 0.00003 -0.00002 0.00000 2.04022 A7 1.93851 0.00000 -0.00001 0.00005 0.00004 1.93855 A8 1.89620 -0.00001 -0.00003 -0.00008 -0.00011 1.89609 A9 1.95211 0.00000 -0.00008 0.00003 -0.00004 1.95206 A10 1.85000 0.00001 0.00008 0.00011 0.00019 1.85019 A11 1.91268 0.00000 0.00005 -0.00009 -0.00005 1.91263 A12 1.91135 0.00001 -0.00001 -0.00001 -0.00002 1.91133 A13 1.93874 0.00001 0.00000 0.00008 0.00008 1.93882 A14 1.89669 -0.00001 -0.00001 -0.00003 -0.00004 1.89665 A15 1.95068 0.00001 -0.00006 0.00001 -0.00004 1.95063 A16 1.85013 0.00001 0.00009 0.00013 0.00022 1.85035 A17 1.91300 -0.00002 0.00001 -0.00014 -0.00013 1.91287 A18 1.91170 0.00000 -0.00003 -0.00004 -0.00006 1.91164 A19 2.00275 -0.00001 -0.00008 0.00001 -0.00006 2.00269 A20 1.89400 0.00001 0.00000 0.00007 0.00008 1.89408 A21 1.90162 0.00001 0.00002 -0.00003 -0.00002 1.90160 A22 1.89681 0.00000 0.00000 -0.00004 -0.00004 1.89677 A23 1.91358 0.00000 0.00004 -0.00004 -0.00001 1.91357 A24 1.84879 0.00000 0.00002 0.00004 0.00006 1.84885 A25 2.00218 0.00000 -0.00008 0.00000 -0.00007 2.00212 A26 1.90204 -0.00001 -0.00001 -0.00006 -0.00007 1.90196 A27 1.89392 0.00000 -0.00002 0.00004 0.00002 1.89394 A28 1.91360 0.00001 0.00006 -0.00002 0.00003 1.91363 A29 1.89697 0.00000 0.00002 0.00000 0.00002 1.89699 A30 1.84888 0.00000 0.00003 0.00005 0.00008 1.84896 D1 0.00000 0.00000 -0.00006 0.00001 -0.00005 -0.00006 D2 -3.13783 0.00000 -0.00012 0.00009 -0.00003 -3.13786 D3 3.13685 0.00000 0.00015 -0.00004 0.00011 3.13696 D4 -0.00098 0.00000 0.00009 0.00004 0.00013 -0.00085 D5 -0.27888 0.00000 0.00037 -0.00023 0.00014 -0.27875 D6 1.74936 0.00000 0.00044 -0.00011 0.00033 1.74969 D7 -2.42195 0.00000 0.00037 -0.00016 0.00021 -2.42174 D8 2.86715 0.00000 0.00017 -0.00018 -0.00001 2.86714 D9 -1.38779 0.00000 0.00024 -0.00007 0.00018 -1.38761 D10 0.72409 0.00000 0.00017 -0.00012 0.00005 0.72414 D11 -2.86827 0.00000 -0.00030 0.00007 -0.00022 -2.86850 D12 1.38608 -0.00001 -0.00040 -0.00010 -0.00050 1.38557 D13 -0.72566 -0.00001 -0.00033 -0.00004 -0.00037 -0.72603 D14 0.27684 0.00000 -0.00035 0.00015 -0.00020 0.27664 D15 -1.75199 -0.00001 -0.00046 -0.00003 -0.00048 -1.75247 D16 2.41946 -0.00001 -0.00038 0.00004 -0.00035 2.41911 D17 -0.68117 0.00000 -0.00020 0.00013 -0.00007 -0.68124 D18 1.44390 0.00000 -0.00025 0.00014 -0.00011 1.44379 D19 -2.83390 0.00001 -0.00021 0.00021 0.00000 -2.83390 D20 -2.83885 0.00000 -0.00017 0.00012 -0.00005 -2.83891 D21 -0.71378 0.00000 -0.00022 0.00013 -0.00009 -0.71388 D22 1.29160 0.00001 -0.00018 0.00020 0.00001 1.29162 D23 1.42190 -0.00001 -0.00029 0.00004 -0.00024 1.42165 D24 -2.73622 -0.00001 -0.00034 0.00005 -0.00028 -2.73651 D25 -0.73083 0.00000 -0.00030 0.00012 -0.00018 -0.73101 D26 0.69076 0.00000 0.00024 0.00006 0.00031 0.69107 D27 2.84344 0.00000 0.00026 -0.00001 0.00025 2.84369 D28 -1.43408 0.00000 0.00028 0.00004 0.00032 -1.43376 D29 2.84796 0.00000 0.00021 0.00007 0.00029 2.84825 D30 -1.28254 0.00000 0.00023 0.00000 0.00023 -1.28231 D31 0.72313 0.00000 0.00025 0.00005 0.00029 0.72343 D32 -1.41224 0.00000 0.00031 0.00013 0.00043 -1.41180 D33 0.74045 0.00000 0.00032 0.00005 0.00038 0.74082 D34 2.74612 0.00000 0.00034 0.00010 0.00044 2.74656 D35 -0.00660 0.00000 0.00000 -0.00013 -0.00012 -0.00672 D36 -2.15308 0.00000 0.00003 -0.00003 -0.00001 -2.15309 D37 2.11657 0.00000 -0.00005 -0.00008 -0.00013 2.11644 D38 -2.13014 -0.00001 0.00005 -0.00020 -0.00015 -2.13029 D39 2.00656 0.00000 0.00007 -0.00010 -0.00003 2.00653 D40 -0.00697 -0.00001 -0.00001 -0.00015 -0.00016 -0.00712 D41 2.13972 0.00000 0.00000 -0.00020 -0.00020 2.13953 D42 -0.00676 0.00000 0.00003 -0.00010 -0.00008 -0.00684 D43 -2.02029 0.00000 -0.00006 -0.00015 -0.00020 -2.02049 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000996 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-3.522026D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0844 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3376 -DE/DX = 0.0 ! ! R3 R(1,5) 1.5003 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0844 -DE/DX = 0.0 ! ! R5 R(3,8) 1.5003 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1062 -DE/DX = 0.0 ! ! R7 R(5,7) 1.1109 -DE/DX = 0.0 ! ! R8 R(5,11) 1.5399 -DE/DX = 0.0001 ! ! R9 R(8,9) 1.1061 -DE/DX = 0.0 ! ! R10 R(8,10) 1.1108 -DE/DX = 0.0 ! ! R11 R(8,12) 1.5399 -DE/DX = 0.0 ! ! R12 R(11,12) 1.5407 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1077 -DE/DX = 0.0 ! ! R14 R(11,14) 1.1058 -DE/DX = 0.0 ! ! R15 R(12,15) 1.1058 -DE/DX = 0.0 ! ! R16 R(12,16) 1.1077 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.3002 -DE/DX = 0.0 ! ! A2 A(2,1,5) 116.8772 -DE/DX = 0.0 ! ! A3 A(3,1,5) 119.8221 -DE/DX = 0.0 ! ! A4 A(1,3,4) 123.3082 -DE/DX = 0.0 ! ! A5 A(1,3,8) 119.796 -DE/DX = 0.0 ! ! A6 A(4,3,8) 116.8956 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.0686 -DE/DX = 0.0 ! ! A8 A(1,5,7) 108.6441 -DE/DX = 0.0 ! ! A9 A(1,5,11) 111.8475 -DE/DX = 0.0 ! ! A10 A(6,5,7) 105.997 -DE/DX = 0.0 ! ! A11 A(6,5,11) 109.5886 -DE/DX = 0.0 ! ! A12 A(7,5,11) 109.5125 -DE/DX = 0.0 ! ! A13 A(3,8,9) 111.0815 -DE/DX = 0.0 ! ! A14 A(3,8,10) 108.6723 -DE/DX = 0.0 ! ! A15 A(3,8,12) 111.7655 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.0048 -DE/DX = 0.0 ! ! A17 A(9,8,12) 109.607 -DE/DX = 0.0 ! ! A18 A(10,8,12) 109.5325 -DE/DX = 0.0 ! ! A19 A(5,11,12) 114.7489 -DE/DX = 0.0 ! ! A20 A(5,11,13) 108.5185 -DE/DX = 0.0 ! ! A21 A(5,11,14) 108.9548 -DE/DX = 0.0 ! ! A22 A(12,11,13) 108.6791 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.6398 -DE/DX = 0.0 ! ! A24 A(13,11,14) 105.9277 -DE/DX = 0.0 ! ! A25 A(8,12,11) 114.7165 -DE/DX = 0.0 ! ! A26 A(8,12,15) 108.9788 -DE/DX = 0.0 ! ! A27 A(8,12,16) 108.5138 -DE/DX = 0.0 ! ! A28 A(11,12,15) 109.6411 -DE/DX = 0.0 ! ! A29 A(11,12,16) 108.6883 -DE/DX = 0.0 ! ! A30 A(15,12,16) 105.9328 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0002 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) -179.7846 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 179.7281 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) -0.0563 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -15.9789 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 100.2311 -DE/DX = 0.0 ! ! D7 D(2,1,5,11) -138.7673 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 164.2757 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) -79.5142 -DE/DX = 0.0 ! ! D10 D(3,1,5,11) 41.4873 -DE/DX = 0.0 ! ! D11 D(1,3,8,9) -164.3401 -DE/DX = 0.0 ! ! D12 D(1,3,8,10) 79.4163 -DE/DX = 0.0 ! ! D13 D(1,3,8,12) -41.5772 -DE/DX = 0.0 ! ! D14 D(4,3,8,9) 15.862 -DE/DX = 0.0 ! ! D15 D(4,3,8,10) -100.3817 -DE/DX = 0.0 ! ! D16 D(4,3,8,12) 138.6249 -DE/DX = 0.0 ! ! D17 D(1,5,11,12) -39.0281 -DE/DX = 0.0 ! ! D18 D(1,5,11,13) 82.7293 -DE/DX = 0.0 ! ! D19 D(1,5,11,14) -162.3704 -DE/DX = 0.0 ! ! D20 D(6,5,11,12) -162.6542 -DE/DX = 0.0 ! ! D21 D(6,5,11,13) -40.8968 -DE/DX = 0.0 ! ! D22 D(6,5,11,14) 74.0035 -DE/DX = 0.0 ! ! D23 D(7,5,11,12) 81.4686 -DE/DX = 0.0 ! ! D24 D(7,5,11,13) -156.774 -DE/DX = 0.0 ! ! D25 D(7,5,11,14) -41.8737 -DE/DX = 0.0 ! ! D26 D(3,8,12,11) 39.5774 -DE/DX = 0.0 ! ! D27 D(3,8,12,15) 162.917 -DE/DX = 0.0 ! ! D28 D(3,8,12,16) -82.1665 -DE/DX = 0.0 ! ! D29 D(9,8,12,11) 163.1764 -DE/DX = 0.0 ! ! D30 D(9,8,12,15) -73.4841 -DE/DX = 0.0 ! ! D31 D(9,8,12,16) 41.4325 -DE/DX = 0.0 ! ! D32 D(10,8,12,11) -80.9152 -DE/DX = 0.0 ! ! D33 D(10,8,12,15) 42.4244 -DE/DX = 0.0 ! ! D34 D(10,8,12,16) 157.341 -DE/DX = 0.0 ! ! D35 D(5,11,12,8) -0.378 -DE/DX = 0.0 ! ! D36 D(5,11,12,15) -123.3624 -DE/DX = 0.0 ! ! D37 D(5,11,12,16) 121.2708 -DE/DX = 0.0 ! ! D38 D(13,11,12,8) -122.0479 -DE/DX = 0.0 ! ! D39 D(13,11,12,15) 114.9677 -DE/DX = 0.0 ! ! D40 D(13,11,12,16) -0.3991 -DE/DX = 0.0 ! ! D41 D(14,11,12,8) 122.5972 -DE/DX = 0.0 ! ! D42 D(14,11,12,15) -0.3872 -DE/DX = 0.0 ! ! D43 D(14,11,12,16) -115.754 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.484980 -0.726465 -0.086640 2 1 0 -3.072579 0.174181 -0.226479 3 6 0 -1.147394 -0.738085 -0.086830 4 1 0 -0.544170 0.152107 -0.226823 5 6 0 -3.242199 -2.006865 0.108302 6 1 0 -4.300238 -1.808345 0.362716 7 1 0 -3.257564 -2.560515 -0.854671 8 6 0 -0.413065 -2.031597 0.109218 9 1 0 0.648693 -1.851982 0.362099 10 1 0 -0.409046 -2.587565 -0.852479 11 6 0 -2.605780 -2.888697 1.198480 12 6 0 -1.065112 -2.898383 1.202293 13 1 0 -2.960773 -2.537085 2.187050 14 1 0 -2.983679 -3.922265 1.090384 15 1 0 -0.699713 -3.937297 1.103043 16 1 0 -0.710400 -2.544359 2.190129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084431 0.000000 3 C 1.337637 2.134963 0.000000 4 H 2.135013 2.528505 1.084397 0.000000 5 C 1.500269 2.213100 2.456845 3.471718 0.000000 6 H 2.160450 2.405142 3.359758 4.277730 1.106157 7 H 2.133189 2.812011 2.891998 3.887803 1.110892 8 C 2.456534 3.471479 1.500283 2.213295 2.829243 9 H 3.359771 4.277806 2.160609 2.405436 3.902235 10 H 2.891315 3.887612 2.133531 2.813451 3.047469 11 C 2.518208 3.410225 2.898973 3.940585 1.539853 12 C 2.897343 3.938523 2.517041 3.408701 2.594480 13 H 2.945231 3.631609 3.419835 4.347241 2.163683 14 H 3.441979 4.303824 3.859634 4.928158 2.167966 15 H 3.861601 4.929744 3.442553 4.303018 3.343698 16 H 3.411386 4.337090 2.939070 3.624944 3.321583 6 7 8 9 10 6 H 0.000000 7 H 1.770582 0.000000 8 C 3.901822 3.049592 0.000000 9 H 4.949123 4.152275 1.106137 0.000000 10 H 4.150332 2.848647 1.110845 1.770619 0.000000 11 C 2.176431 2.178981 2.594053 3.516519 3.020390 12 C 3.515553 3.025244 1.539902 2.176697 2.179247 13 H 2.377693 3.056256 3.326217 4.102201 3.968954 14 H 2.594511 2.390108 3.338468 4.243889 3.490684 15 H 4.247859 3.502967 2.168305 2.591473 2.393810 16 H 4.094887 3.969776 2.163683 2.380801 3.057801 11 12 13 14 15 11 C 0.000000 12 C 1.540703 0.000000 13 H 1.107665 2.166520 0.000000 14 H 1.105782 2.177557 1.766897 0.000000 15 H 2.177559 1.105762 2.871944 2.284050 0.000000 16 H 2.166657 1.107689 2.250388 2.876780 1.766960 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 -0.657421 -1.306832 -0.170475 2 1 0 -1.245442 -2.153505 -0.507174 3 6 0 0.680169 -1.295706 -0.169132 4 1 0 1.282973 -2.132373 -0.504592 5 6 0 -1.414016 -0.106589 0.317160 6 1 0 -2.473145 -0.148668 0.000841 7 1 0 -1.425428 -0.121140 1.427898 8 6 0 1.415122 -0.082252 0.318946 9 1 0 2.475799 -0.106905 0.006065 10 1 0 1.423091 -0.094140 1.429699 11 6 0 -0.780537 1.208364 -0.173505 12 6 0 0.760117 1.220052 -0.177312 13 1 0 -1.139364 1.409442 -1.201966 14 1 0 -1.156999 2.042128 0.447677 15 1 0 1.126922 2.063606 0.436350 16 1 0 1.110991 1.419332 -1.208888 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6091158 4.6011065 2.5802171 ********************************************************************** 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 -- -1.07441 -0.94763 -0.94531 -0.79662 -0.75871 Alpha occ. eigenvalues -- -0.62484 -0.61610 -0.59263 -0.51334 -0.49902 Alpha occ. eigenvalues -- -0.49563 -0.47169 -0.46971 -0.42003 -0.41654 Alpha occ. eigenvalues -- -0.39560 -0.34797 Alpha virt. eigenvalues -- 0.05457 0.14764 0.15683 0.17056 0.17151 Alpha virt. eigenvalues -- 0.18699 0.20180 0.21159 0.21381 0.22908 Alpha virt. eigenvalues -- 0.23239 0.23274 0.23831 0.24065 0.24076 Alpha virt. eigenvalues -- 0.24222 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156110 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865580 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156228 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.865557 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.254808 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871296 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859174 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254783 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871309 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859139 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243423 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.243352 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.871868 0.000000 0.000000 0.000000 14 H 0.000000 0.877787 0.000000 0.000000 15 H 0.000000 0.000000 0.877806 0.000000 16 H 0.000000 0.000000 0.000000 0.871782 Mulliken charges: 1 1 C -0.156110 2 H 0.134420 3 C -0.156228 4 H 0.134443 5 C -0.254808 6 H 0.128704 7 H 0.140826 8 C -0.254783 9 H 0.128691 10 H 0.140861 11 C -0.243423 12 C -0.243352 13 H 0.128132 14 H 0.122213 15 H 0.122194 16 H 0.128218 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021691 3 C -0.021785 5 C 0.014723 8 C 0.014770 11 C 0.006923 12 C 0.007061 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0055 Y= 0.4673 Z= 0.2185 Tot= 0.5159 N-N= 1.464662204240D+02 E-N=-2.510000197787D+02 KE=-2.116443992066D+01 1|1| IMPERIAL COLLEGE-CHWS-283|FOpt|RPM6|ZDO|C6H10|EFR114|03-Nov-2016| 0||# opt pm6 geom=connectivity integral=grid=ultrafine||Title Card Req uired||0,1|C,-2.4849800744,-0.726465058,-0.0866396174|H,-3.0725790639, 0.1741812435,-0.2264788231|C,-1.1473939545,-0.7380846357,-0.0868296219 |H,-0.5441703669,0.1521068636,-0.2268232637|C,-3.242199284,-2.00686494 72,0.1083019696|H,-4.3002381675,-1.8083446153,0.3627156637|H,-3.257564 0787,-2.5605146431,-0.8546713094|C,-0.41306501,-2.0315970662,0.1092176 924|H,0.6486925243,-1.8519818223,0.3620986486|H,-0.4090459702,-2.58756 49806,-0.8524788003|C,-2.6057798555,-2.8886972606,1.198480138|C,-1.065 1124284,-2.8983827184,1.2022933326|H,-2.9607732017,-2.5370848512,2.187 0495691|H,-2.9836786243,-3.9222650873,1.0903837277|H,-0.6997126946,-3. 9372969327,1.1030425463|H,-0.7103995195,-2.5443591685,2.1901292978||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-0.0017803|RMSD=8.482e-009|RMSF=2. 210e-005|Dipole=-0.0023167,-0.2019797,0.0197516|PG=C01 [X(C6H10)]||@ ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE -- STAFFORD BEER Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 03 11:47:32 2016.