Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6672. 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 27-Jan-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ebproduct.chk 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 -0.64216 -0.06054 0.04575 H -0.56904 -0.49496 -0.95646 H 0.12538 -0.49834 0.69088 C -0.61991 1.47161 0.0359 H 0.14832 1.90959 0.68012 H -0.54731 1.90532 -0.96668 C -1.94815 2.00535 0.60378 H -1.91855 1.73353 1.66856 H -1.95702 3.09403 0.51415 C -1.9273 -0.70807 0.59412 H -1.93685 -1.79669 0.50393 H -1.8977 -0.43673 1.659 C -3.01289 1.3159 -0.15908 C -3.01341 -0.02864 -0.15927 H -3.66298 1.90412 -0.797 H -3.66396 -0.61615 -0.79737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0948 estimate D2E/DX2 ! ! R2 R(1,3) 1.0941 estimate D2E/DX2 ! ! R3 R(1,4) 1.5323 estimate D2E/DX2 ! ! R4 R(1,10) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.0941 estimate D2E/DX2 ! ! R6 R(4,6) 1.0948 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.0993 estimate D2E/DX2 ! ! R9 R(7,9) 1.0924 estimate D2E/DX2 ! ! R10 R(7,13) 1.4802 estimate D2E/DX2 ! ! R11 R(10,11) 1.0924 estimate D2E/DX2 ! ! R12 R(10,12) 1.0993 estimate D2E/DX2 ! ! R13 R(10,14) 1.4862 estimate D2E/DX2 ! ! R14 R(13,14) 1.3445 estimate D2E/DX2 ! ! R15 R(13,15) 1.0842 estimate D2E/DX2 ! ! R16 R(14,16) 1.0842 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.5219 estimate D2E/DX2 ! ! A2 A(2,1,4) 112.9494 estimate D2E/DX2 ! ! A3 A(2,1,10) 102.4075 estimate D2E/DX2 ! ! A4 A(3,1,4) 113.1856 estimate D2E/DX2 ! ! A5 A(3,1,10) 101.9592 estimate D2E/DX2 ! ! A6 A(4,1,10) 115.7748 estimate D2E/DX2 ! ! A7 A(1,4,5) 113.996 estimate D2E/DX2 ! ! A8 A(1,4,6) 113.7634 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.3687 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.5169 estimate D2E/DX2 ! ! A11 A(5,4,7) 104.462 estimate D2E/DX2 ! ! A12 A(6,4,7) 104.9273 estimate D2E/DX2 ! ! A13 A(4,7,8) 104.3741 estimate D2E/DX2 ! ! A14 A(4,7,9) 108.7931 estimate D2E/DX2 ! ! A15 A(4,7,13) 105.6004 estimate D2E/DX2 ! ! A16 A(8,7,9) 109.0332 estimate D2E/DX2 ! ! A17 A(8,7,13) 113.7895 estimate D2E/DX2 ! ! A18 A(9,7,13) 114.5866 estimate D2E/DX2 ! ! A19 A(1,10,11) 113.3861 estimate D2E/DX2 ! ! A20 A(1,10,12) 102.6313 estimate D2E/DX2 ! ! A21 A(1,10,14) 103.7163 estimate D2E/DX2 ! ! A22 A(11,10,12) 109.0373 estimate D2E/DX2 ! ! A23 A(11,10,14) 114.0382 estimate D2E/DX2 ! ! A24 A(12,10,14) 113.4453 estimate D2E/DX2 ! ! A25 A(7,13,14) 117.7837 estimate D2E/DX2 ! ! A26 A(7,13,15) 118.8047 estimate D2E/DX2 ! ! A27 A(14,13,15) 122.8342 estimate D2E/DX2 ! ! A28 A(10,14,13) 117.1811 estimate D2E/DX2 ! ! A29 A(10,14,16) 119.2806 estimate D2E/DX2 ! ! A30 A(13,14,16) 122.8325 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -125.8276 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.7248 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 117.669 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -0.6487 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 125.9038 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -117.152 estimate D2E/DX2 ! ! D7 D(10,1,4,5) 116.5544 estimate D2E/DX2 ! ! D8 D(10,1,4,6) -116.8932 estimate D2E/DX2 ! ! D9 D(10,1,4,7) 0.051 estimate D2E/DX2 ! ! D10 D(2,1,10,11) 51.6877 estimate D2E/DX2 ! ! D11 D(2,1,10,12) 169.1462 estimate D2E/DX2 ! ! D12 D(2,1,10,14) -72.5329 estimate D2E/DX2 ! ! D13 D(3,1,10,11) -61.6624 estimate D2E/DX2 ! ! D14 D(3,1,10,12) 55.796 estimate D2E/DX2 ! ! D15 D(3,1,10,14) 174.1169 estimate D2E/DX2 ! ! D16 D(4,1,10,11) 175.0262 estimate D2E/DX2 ! ! D17 D(4,1,10,12) -67.5154 estimate D2E/DX2 ! ! D18 D(4,1,10,14) 50.8055 estimate D2E/DX2 ! ! D19 D(1,4,7,8) 68.4688 estimate D2E/DX2 ! ! D20 D(1,4,7,9) -175.2472 estimate D2E/DX2 ! ! D21 D(1,4,7,13) -51.7894 estimate D2E/DX2 ! ! D22 D(5,4,7,8) -53.9323 estimate D2E/DX2 ! ! D23 D(5,4,7,9) 62.3518 estimate D2E/DX2 ! ! D24 D(5,4,7,13) -174.1904 estimate D2E/DX2 ! ! D25 D(6,4,7,8) -169.1351 estimate D2E/DX2 ! ! D26 D(6,4,7,9) -52.851 estimate D2E/DX2 ! ! D27 D(6,4,7,13) 70.6068 estimate D2E/DX2 ! ! D28 D(4,7,13,14) 56.3918 estimate D2E/DX2 ! ! D29 D(4,7,13,15) -115.1462 estimate D2E/DX2 ! ! D30 D(8,7,13,14) -57.4848 estimate D2E/DX2 ! ! D31 D(8,7,13,15) 130.9772 estimate D2E/DX2 ! ! D32 D(9,7,13,14) 176.0996 estimate D2E/DX2 ! ! D33 D(9,7,13,15) 4.5616 estimate D2E/DX2 ! ! D34 D(1,10,14,13) -52.2506 estimate D2E/DX2 ! ! D35 D(1,10,14,16) 118.3995 estimate D2E/DX2 ! ! D36 D(11,10,14,13) -176.0468 estimate D2E/DX2 ! ! D37 D(11,10,14,16) -5.3966 estimate D2E/DX2 ! ! D38 D(12,10,14,13) 58.3103 estimate D2E/DX2 ! ! D39 D(12,10,14,16) -131.0396 estimate D2E/DX2 ! ! D40 D(7,13,14,10) -0.8802 estimate D2E/DX2 ! ! D41 D(7,13,14,16) -171.1712 estimate D2E/DX2 ! ! D42 D(15,13,14,10) 170.2922 estimate D2E/DX2 ! ! D43 D(15,13,14,16) 0.0012 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 -0.642160 -0.060535 0.045747 2 1 0 -0.569042 -0.494956 -0.956457 3 1 0 0.125381 -0.498338 0.690881 4 6 0 -0.619907 1.471611 0.035898 5 1 0 0.148321 1.909585 0.680122 6 1 0 -0.547308 1.905318 -0.966676 7 6 0 -1.948148 2.005353 0.603785 8 1 0 -1.918554 1.733532 1.668558 9 1 0 -1.957020 3.094029 0.514149 10 6 0 -1.927299 -0.708075 0.594117 11 1 0 -1.936846 -1.796688 0.503934 12 1 0 -1.897700 -0.436733 1.658998 13 6 0 -3.012887 1.315899 -0.159081 14 6 0 -3.013408 -0.028635 -0.159267 15 1 0 -3.662979 1.904120 -0.796996 16 1 0 -3.663956 -0.616151 -0.797372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094751 0.000000 3 H 1.094070 1.787724 0.000000 4 C 1.532340 2.203348 2.205710 0.000000 5 H 2.215551 2.995801 2.408057 1.094084 0.000000 6 H 2.213273 2.400395 2.996259 1.094773 1.787697 7 C 2.506971 3.253895 3.252011 1.540000 2.100044 8 H 2.735210 3.698384 3.180372 2.102538 2.297819 9 H 3.449570 4.119463 4.156047 2.156115 2.421346 10 C 1.540000 2.072332 2.065635 2.602290 3.341817 11 H 2.213679 2.387077 2.444063 3.554598 4.256222 12 H 2.078577 2.934165 2.243636 2.812292 3.263374 13 C 2.748977 3.144421 3.723254 2.405955 3.324149 14 C 2.380308 2.613024 3.285631 2.831551 3.802342 15 H 3.700734 3.918347 4.726231 3.184504 4.087532 16 H 3.186034 3.101369 4.072819 3.784089 4.805809 6 7 8 9 10 6 H 0.000000 7 C 2.106824 0.000000 8 H 2.975615 1.099320 0.000000 9 H 2.364987 1.092396 1.784683 0.000000 10 C 3.342196 2.713525 2.667572 3.803060 0.000000 11 H 4.218810 3.803368 3.717409 4.890769 1.092384 12 H 3.768677 2.660789 2.170386 3.712206 1.099306 13 C 2.660584 1.480196 2.170771 2.174820 2.417080 14 C 3.236315 2.419532 2.764938 3.364591 1.486223 15 H 3.120289 2.216547 3.025074 2.458715 3.430939 16 H 4.012477 3.432131 3.827303 4.289423 2.227256 11 12 13 14 15 11 H 0.000000 12 H 1.784708 0.000000 13 C 3.359412 2.760574 0.000000 14 C 2.173668 2.171966 1.344534 0.000000 15 H 4.285782 3.824618 1.084232 2.136395 0.000000 16 H 2.463731 3.030776 2.136381 1.084235 2.520271 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 -0.485237 -1.257943 -0.266967 2 1 0 -0.915140 -1.298738 -1.272949 3 1 0 -0.749939 -2.167215 0.280890 4 6 0 1.020411 -0.973220 -0.271738 5 1 0 1.614040 -1.708586 0.279498 6 1 0 1.441114 -0.840523 -1.273700 7 6 0 1.290520 0.359240 0.451582 8 1 0 1.049892 0.152105 1.504054 9 1 0 2.353927 0.595207 0.369045 10 6 0 -1.364529 -0.200473 0.426000 11 1 0 -2.434885 -0.397533 0.332150 12 1 0 -1.072885 -0.299419 1.481285 13 6 0 0.389412 1.346847 -0.183727 14 6 0 -0.928262 1.079525 -0.190550 15 1 0 0.824952 2.170966 -0.737526 16 1 0 -1.644971 1.669885 -0.750343 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9174383 4.6061678 2.8144278 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 148.4673607665 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) = 0.156441782106E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 1.0007 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -1.10678 -0.95827 -0.93731 -0.79773 -0.75407 Alpha occ. eigenvalues -- -0.64014 -0.62725 -0.60382 -0.50584 -0.49980 Alpha occ. eigenvalues -- -0.49127 -0.47982 -0.47490 -0.42702 -0.41395 Alpha occ. eigenvalues -- -0.39987 -0.34711 Alpha virt. eigenvalues -- 0.05174 0.13703 0.15811 0.16614 0.17263 Alpha virt. eigenvalues -- 0.18819 0.20675 0.21295 0.21432 0.22952 Alpha virt. eigenvalues -- 0.23229 0.23405 0.23703 0.24005 0.24111 Alpha virt. eigenvalues -- 0.24490 0.25075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.247228 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865585 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.875200 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.244887 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.873680 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865356 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.270676 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855062 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.868900 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.275457 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865029 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854950 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.156354 0.000000 0.000000 0.000000 14 C 0.000000 4.154133 0.000000 0.000000 15 H 0.000000 0.000000 0.863700 0.000000 16 H 0.000000 0.000000 0.000000 0.863803 Mulliken charges: 1 1 C -0.247228 2 H 0.134415 3 H 0.124800 4 C -0.244887 5 H 0.126320 6 H 0.134644 7 C -0.270676 8 H 0.144938 9 H 0.131100 10 C -0.275457 11 H 0.134971 12 H 0.145050 13 C -0.156354 14 C -0.154133 15 H 0.136300 16 H 0.136197 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011986 4 C 0.016077 7 C 0.005363 10 C 0.004564 13 C -0.020054 14 C -0.017935 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1300 Y= -0.6052 Z= 0.0565 Tot= 0.6216 N-N= 1.484673607665D+02 E-N=-2.547204780252D+02 KE=-2.125304547936D+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 0.014224349 -0.013688373 -0.003058319 2 1 0.012025374 0.004342752 -0.009565126 3 1 0.015520004 0.004189264 -0.002278374 4 6 -0.002991039 -0.001478504 0.004029222 5 1 0.012227265 -0.003985275 -0.002252644 6 1 0.009594012 -0.004198727 -0.007194325 7 6 0.004768091 0.005978288 0.001939479 8 1 -0.009969971 0.003511113 0.008192939 9 1 -0.005331329 0.005876807 0.001720019 10 6 -0.005000924 0.008800125 0.003605757 11 1 0.000561840 -0.003027082 -0.000565346 12 1 -0.011555174 -0.005225138 0.009953089 13 6 -0.015940679 -0.005091112 -0.007081578 14 6 -0.013576946 0.004212880 -0.005871660 15 1 -0.002546502 0.001106899 0.004001153 16 1 -0.002008368 -0.001323919 0.004425714 ------------------------------------------------------------------- Cartesian Forces: Max 0.015940679 RMS 0.007338344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031268544 RMS 0.007310230 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 --- 0.00359 0.00999 0.01545 0.01584 0.01979 Eigenvalues --- 0.02900 0.03464 0.04228 0.04589 0.04856 Eigenvalues --- 0.05372 0.06435 0.06853 0.07296 0.07834 Eigenvalues --- 0.07880 0.08105 0.08844 0.09011 0.10958 Eigenvalues --- 0.12120 0.15633 0.15842 0.18830 0.19639 Eigenvalues --- 0.21774 0.26884 0.27231 0.28723 0.31500 Eigenvalues --- 0.33693 0.33757 0.33759 0.34267 0.34269 Eigenvalues --- 0.34345 0.34347 0.34537 0.34539 0.35487 Eigenvalues --- 0.35488 0.53240 RFO step: Lambda=-2.60881373D-02 EMin= 3.59184270D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.976 Iteration 1 RMS(Cart)= 0.07312713 RMS(Int)= 0.00265843 Iteration 2 RMS(Cart)= 0.00220457 RMS(Int)= 0.00170532 Iteration 3 RMS(Cart)= 0.00000450 RMS(Int)= 0.00170532 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00170532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06878 0.00784 0.00000 0.02074 0.02074 2.08952 R2 2.06749 0.00787 0.00000 0.02078 0.02078 2.08827 R3 2.89570 0.00179 0.00000 0.00087 0.00058 2.89628 R4 2.91018 0.03127 0.00000 0.09325 0.09315 3.00333 R5 2.06752 0.00566 0.00000 0.01496 0.01496 2.08248 R6 2.06882 0.00556 0.00000 0.01472 0.01472 2.08354 R7 2.91018 0.03005 0.00000 0.09552 0.09540 3.00558 R8 2.07741 0.00680 0.00000 0.01825 0.01825 2.09566 R9 2.06433 0.00576 0.00000 0.01513 0.01513 2.07946 R10 2.79717 0.01544 0.00000 0.04274 0.04259 2.83976 R11 2.06431 0.00306 0.00000 0.00804 0.00804 2.07234 R12 2.07739 0.00804 0.00000 0.02158 0.02158 2.09897 R13 2.80855 0.01458 0.00000 0.04047 0.04088 2.84943 R14 2.54080 -0.00021 0.00000 0.00214 0.00243 2.54323 R15 2.04890 -0.00023 0.00000 -0.00058 -0.00058 2.04832 R16 2.04891 -0.00068 0.00000 -0.00175 -0.00175 2.04716 A1 1.91152 -0.00274 0.00000 -0.02719 -0.03535 1.87616 A2 1.97134 -0.00400 0.00000 -0.05354 -0.05265 1.91869 A3 1.78735 0.01326 0.00000 0.09043 0.08859 1.87594 A4 1.97546 -0.00308 0.00000 -0.03562 -0.03461 1.94085 A5 1.77952 0.01367 0.00000 0.09999 0.09895 1.87847 A6 2.02065 -0.01426 0.00000 -0.05106 -0.05057 1.97008 A7 1.98961 -0.00596 0.00000 -0.04639 -0.04897 1.94063 A8 1.98555 -0.00665 0.00000 -0.06289 -0.06539 1.92016 A9 1.90884 0.00508 0.00000 0.03563 0.03521 1.94405 A10 1.91143 -0.00003 0.00000 -0.02435 -0.03054 1.88089 A11 1.82321 0.00484 0.00000 0.06406 0.06488 1.88809 A12 1.83133 0.00478 0.00000 0.05522 0.05668 1.88801 A13 1.82167 0.00295 0.00000 0.04421 0.04540 1.86707 A14 1.89880 0.00364 0.00000 0.03854 0.03885 1.93765 A15 1.84307 0.00720 0.00000 0.04276 0.04181 1.88488 A16 1.90299 -0.00161 0.00000 -0.03070 -0.03378 1.86921 A17 1.98600 -0.00617 0.00000 -0.05306 -0.05501 1.93100 A18 1.99991 -0.00442 0.00000 -0.02659 -0.02828 1.97163 A19 1.97896 -0.00645 0.00000 -0.02313 -0.02220 1.95676 A20 1.79125 0.00634 0.00000 0.07005 0.07111 1.86237 A21 1.81019 0.01370 0.00000 0.06901 0.06842 1.87861 A22 1.90306 -0.00086 0.00000 -0.03084 -0.03229 1.87077 A23 1.99034 -0.00350 0.00000 -0.02024 -0.02086 1.96948 A24 1.97999 -0.00805 0.00000 -0.05271 -0.05681 1.92318 A25 2.05571 -0.00375 0.00000 -0.00599 -0.00683 2.04888 A26 2.07353 0.00132 0.00000 -0.00043 -0.00009 2.07345 A27 2.14386 0.00244 0.00000 0.00819 0.00860 2.15246 A28 2.04520 -0.00121 0.00000 0.00370 0.00335 2.04854 A29 2.08184 -0.00087 0.00000 -0.00733 -0.00725 2.07459 A30 2.14383 0.00207 0.00000 0.00702 0.00706 2.15089 D1 -2.19611 0.01031 0.00000 0.11944 0.11707 -2.07904 D2 0.01265 -0.00083 0.00000 -0.01084 -0.00933 0.00333 D3 2.05371 0.00448 0.00000 0.04357 0.04308 2.09679 D4 -0.01132 0.00076 0.00000 0.00916 0.00795 -0.00337 D5 2.19744 -0.01038 0.00000 -0.12112 -0.11844 2.07900 D6 -2.04469 -0.00507 0.00000 -0.06671 -0.06603 -2.11072 D7 2.03426 0.00617 0.00000 0.07758 0.07564 2.10990 D8 -2.04017 -0.00496 0.00000 -0.05270 -0.05075 -2.09092 D9 0.00089 0.00035 0.00000 0.00171 0.00165 0.00254 D10 0.90212 0.00338 0.00000 0.00654 0.00904 0.91116 D11 2.95216 0.00311 0.00000 0.00111 0.00214 2.95429 D12 -1.26594 0.00207 0.00000 -0.00231 0.00115 -1.26479 D13 -1.07621 -0.00252 0.00000 -0.02681 -0.02883 -1.10504 D14 0.97382 -0.00279 0.00000 -0.03224 -0.03573 0.93809 D15 3.03891 -0.00383 0.00000 -0.03566 -0.03673 3.00219 D16 3.05478 -0.00034 0.00000 -0.02488 -0.02498 3.02980 D17 -1.17837 -0.00061 0.00000 -0.03031 -0.03188 -1.21025 D18 0.88672 -0.00165 0.00000 -0.03373 -0.03288 0.85385 D19 1.19501 -0.00074 0.00000 0.01676 0.01742 1.21243 D20 -3.05864 0.00055 0.00000 0.02133 0.02164 -3.03700 D21 -0.90390 0.00157 0.00000 0.03645 0.03730 -0.86659 D22 -0.94130 0.00083 0.00000 0.01572 0.01583 -0.92547 D23 1.08824 0.00212 0.00000 0.02029 0.02004 1.10829 D24 -3.04020 0.00314 0.00000 0.03541 0.03570 -3.00449 D25 -2.95196 -0.00311 0.00000 -0.00650 -0.00642 -2.95839 D26 -0.92242 -0.00181 0.00000 -0.00192 -0.00221 -0.92463 D27 1.23232 -0.00080 0.00000 0.01319 0.01345 1.24577 D28 0.98422 -0.00395 0.00000 -0.05813 -0.05832 0.92590 D29 -2.00968 -0.00421 0.00000 -0.07171 -0.07183 -2.08151 D30 -1.00330 -0.00877 0.00000 -0.11062 -0.10877 -1.11207 D31 2.28598 -0.00903 0.00000 -0.12420 -0.12228 2.16370 D32 3.07352 0.00294 0.00000 0.00368 0.00226 3.07578 D33 0.07961 0.00268 0.00000 -0.00990 -0.01125 0.06837 D34 -0.91194 -0.00219 0.00000 0.01261 0.01375 -0.89820 D35 2.06646 -0.00200 0.00000 0.03554 0.03666 2.10312 D36 -3.07260 -0.00168 0.00000 0.00507 0.00612 -3.06648 D37 -0.09419 -0.00150 0.00000 0.02800 0.02903 -0.06516 D38 1.01771 0.00941 0.00000 0.11048 0.10859 1.12630 D39 -2.28707 0.00960 0.00000 0.13342 0.13150 -2.15557 D40 -0.01536 -0.00129 0.00000 0.00445 0.00476 -0.01060 D41 -2.98750 -0.00117 0.00000 -0.01790 -0.01778 -3.00528 D42 2.97216 -0.00115 0.00000 0.01777 0.01806 2.99022 D43 0.00002 -0.00103 0.00000 -0.00458 -0.00448 -0.00445 Item Value Threshold Converged? Maximum Force 0.031269 0.000450 NO RMS Force 0.007310 0.000300 NO Maximum Displacement 0.290454 0.001800 NO RMS Displacement 0.073182 0.001200 NO Predicted change in Energy=-1.559802D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.574548 -0.078934 0.045415 2 1 0 -0.415340 -0.454701 -0.982245 3 1 0 0.243963 -0.473865 0.674099 4 6 0 -0.583711 1.453684 0.045785 5 1 0 0.225716 1.856712 0.675706 6 1 0 -0.432953 1.832247 -0.978718 7 6 0 -1.965525 2.025273 0.587560 8 1 0 -2.007739 1.796412 1.671843 9 1 0 -2.006636 3.120226 0.486185 10 6 0 -1.935019 -0.705061 0.577330 11 1 0 -1.958372 -1.795890 0.467064 12 1 0 -1.984628 -0.483955 1.664695 13 6 0 -3.076126 1.326490 -0.144888 14 6 0 -3.066869 -0.019297 -0.145354 15 1 0 -3.760094 1.917533 -0.743009 16 1 0 -3.745631 -0.617541 -0.741129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105727 0.000000 3 H 1.105067 1.782841 0.000000 4 C 1.532646 2.174196 2.189810 0.000000 5 H 2.187331 2.915886 2.330649 1.102001 0.000000 6 H 2.172904 2.287019 2.916877 1.102562 1.780889 7 C 2.580005 3.319282 3.336916 1.590485 2.199482 8 H 2.866397 3.827196 3.349598 2.188466 2.446272 9 H 3.532673 4.179547 4.244760 2.235180 2.572117 10 C 1.589293 2.191890 2.193349 2.601683 3.352781 11 H 2.245149 2.506039 2.576993 3.553435 4.260901 12 H 2.185049 3.077307 2.438852 2.887540 3.367854 13 C 2.875644 3.309621 3.864584 2.502932 3.443352 14 C 2.500323 2.814351 3.440893 2.893489 3.877457 15 H 3.841250 4.107568 4.874367 3.305565 4.231210 16 H 3.311271 3.342977 4.235607 3.860951 4.888860 6 7 8 9 10 6 H 0.000000 7 C 2.199832 0.000000 8 H 3.083295 1.108977 0.000000 9 H 2.506254 1.100404 1.777152 0.000000 10 C 3.333980 2.730524 2.731413 3.827043 0.000000 11 H 4.192919 3.823069 3.789270 4.916390 1.096636 12 H 3.841890 2.730715 2.280495 3.792029 1.110726 13 C 2.817344 1.502735 2.159350 2.181639 2.439452 14 C 3.325692 2.435239 2.778626 3.373357 1.507856 15 H 3.336570 2.236627 2.986123 2.456014 3.457195 16 H 4.126954 3.452341 3.830127 4.301314 2.241497 11 12 13 14 15 11 H 0.000000 12 H 1.776566 0.000000 13 C 3.372406 2.782745 0.000000 14 C 2.181767 2.159498 1.345819 0.000000 15 H 4.301162 3.836204 1.083925 2.142210 0.000000 16 H 2.458156 2.984454 2.140794 1.083310 2.535116 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 -0.120973 -1.420870 -0.235573 2 1 0 -0.427973 -1.650929 -1.272615 3 1 0 -0.081137 -2.376013 0.318762 4 6 0 1.243863 -0.723573 -0.237190 5 1 0 1.992414 -1.311914 0.317726 6 1 0 1.606973 -0.607162 -1.271715 7 6 0 1.158175 0.720444 0.423956 8 1 0 0.979860 0.570087 1.508127 9 1 0 2.113563 1.257338 0.324628 10 6 0 -1.267305 -0.533646 0.416047 11 1 0 -2.256659 -0.994736 0.310278 12 1 0 -1.046896 -0.475328 1.503121 13 6 0 0.006351 1.451800 -0.205832 14 6 0 -1.191571 0.838440 -0.204659 15 1 0 0.203191 2.373025 -0.742014 16 1 0 -2.054565 1.220061 -0.736795 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6379260 4.5320927 2.6790405 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 146.7117096369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ebproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991183 0.013918 0.001142 -0.131763 Ang= 15.23 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) = 0.423830704398E-02 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 1.0002 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 -0.015424700 -0.013442101 0.006785851 2 1 0.000931958 0.000168260 0.001266733 3 1 -0.000529966 0.001201587 -0.001639082 4 6 -0.020170393 0.007689793 0.009160773 5 1 0.000024070 -0.000315604 -0.000916817 6 1 0.000638986 0.000651041 0.000402512 7 6 0.015376395 -0.007113424 -0.008219878 8 1 -0.001880315 0.002105792 -0.000300286 9 1 0.001005163 -0.001247812 -0.001403732 10 6 0.010914360 0.014277972 -0.007183819 11 1 0.002098470 0.000228981 -0.002008850 12 1 -0.001851510 -0.002690957 -0.000728406 13 6 0.004747584 -0.005650781 -0.002363354 14 6 0.006612038 0.004521380 -0.002145833 15 1 -0.001344882 0.000720206 0.004711134 16 1 -0.001147259 -0.001104333 0.004583054 ------------------------------------------------------------------- Cartesian Forces: Max 0.020170393 RMS 0.006392982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020487362 RMS 0.003364820 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= -1.14D-02 DEPred=-1.56D-02 R= 7.31D-01 TightC=F SS= 1.41D+00 RLast= 4.60D-01 DXNew= 5.0454D-01 1.3795D+00 Trust test= 7.31D-01 RLast= 4.60D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00353 0.00933 0.01510 0.01534 0.01977 Eigenvalues --- 0.02887 0.03337 0.04006 0.04841 0.04851 Eigenvalues --- 0.05275 0.06150 0.06449 0.07445 0.08061 Eigenvalues --- 0.08351 0.08502 0.08716 0.09546 0.11302 Eigenvalues --- 0.12174 0.15707 0.15846 0.18461 0.19850 Eigenvalues --- 0.21563 0.26882 0.27804 0.31580 0.32464 Eigenvalues --- 0.33728 0.33758 0.34191 0.34266 0.34318 Eigenvalues --- 0.34344 0.34520 0.34537 0.35461 0.35487 Eigenvalues --- 0.42964 0.53923 RFO step: Lambda=-4.92286541D-03 EMin= 3.52715571D-03 Quartic linear search produced a step of -0.07170. Iteration 1 RMS(Cart)= 0.04109100 RMS(Int)= 0.00121310 Iteration 2 RMS(Cart)= 0.00127490 RMS(Int)= 0.00024067 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00024067 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08952 -0.00110 -0.00149 0.00083 -0.00066 2.08886 R2 2.08827 -0.00175 -0.00149 -0.00086 -0.00235 2.08593 R3 2.89628 0.00266 -0.00004 0.00736 0.00718 2.90346 R4 3.00333 -0.02003 -0.00668 -0.04702 -0.05371 2.94962 R5 2.08248 -0.00062 -0.00107 0.00105 -0.00002 2.08246 R6 2.08354 -0.00006 -0.00106 0.00246 0.00140 2.08495 R7 3.00558 -0.02049 -0.00684 -0.04654 -0.05346 2.95212 R8 2.09566 -0.00066 -0.00131 0.00152 0.00021 2.09587 R9 2.07946 -0.00115 -0.00108 -0.00028 -0.00136 2.07810 R10 2.83976 -0.00415 -0.00305 -0.00215 -0.00520 2.83456 R11 2.07234 -0.00007 -0.00058 0.00125 0.00067 2.07302 R12 2.09897 -0.00117 -0.00155 0.00076 -0.00078 2.09818 R13 2.84943 -0.00627 -0.00293 -0.00958 -0.01239 2.83704 R14 2.54323 -0.00581 -0.00017 -0.00842 -0.00846 2.53477 R15 2.04832 -0.00136 0.00004 -0.00353 -0.00348 2.04484 R16 2.04716 -0.00119 0.00013 -0.00331 -0.00319 2.04397 A1 1.87616 -0.00063 0.00253 -0.01416 -0.01134 1.86483 A2 1.91869 0.00025 0.00377 -0.01421 -0.01050 1.90819 A3 1.87594 0.00066 -0.00635 0.01907 0.01294 1.88888 A4 1.94085 -0.00005 0.00248 -0.01015 -0.00770 1.93315 A5 1.87847 0.00127 -0.00709 0.02519 0.01824 1.89672 A6 1.97008 -0.00144 0.00363 -0.00472 -0.00139 1.96869 A7 1.94063 -0.00048 0.00351 -0.01193 -0.00836 1.93227 A8 1.92016 -0.00050 0.00469 -0.01667 -0.01189 1.90827 A9 1.94405 0.00193 -0.00252 0.02786 0.02495 1.96900 A10 1.88089 -0.00012 0.00219 -0.01595 -0.01349 1.86739 A11 1.88809 -0.00036 -0.00465 0.01166 0.00706 1.89515 A12 1.88801 -0.00054 -0.00406 0.00447 0.00050 1.88851 A13 1.86707 0.00074 -0.00325 0.01796 0.01481 1.88187 A14 1.93765 0.00010 -0.00279 0.00029 -0.00244 1.93521 A15 1.88488 -0.00025 -0.00300 0.01610 0.01283 1.89772 A16 1.86921 -0.00026 0.00242 -0.01026 -0.00774 1.86147 A17 1.93100 -0.00074 0.00394 -0.01583 -0.01189 1.91910 A18 1.97163 0.00042 0.00203 -0.00733 -0.00507 1.96657 A19 1.95676 -0.00192 0.00159 -0.02566 -0.02404 1.93272 A20 1.86237 0.00119 -0.00510 0.02890 0.02362 1.88598 A21 1.87861 0.00125 -0.00491 0.02573 0.02088 1.89949 A22 1.87077 -0.00002 0.00232 -0.01016 -0.00760 1.86316 A23 1.96948 0.00038 0.00150 -0.00630 -0.00469 1.96480 A24 1.92318 -0.00087 0.00407 -0.01102 -0.00721 1.91597 A25 2.04888 -0.00032 0.00049 0.00903 0.00892 2.05780 A26 2.07345 -0.00100 0.00001 -0.00877 -0.00943 2.06401 A27 2.15246 0.00144 -0.00062 0.00783 0.00659 2.15905 A28 2.04854 0.00010 -0.00024 0.01104 0.01011 2.05865 A29 2.07459 -0.00157 0.00052 -0.01129 -0.01169 2.06289 A30 2.15089 0.00160 -0.00051 0.01006 0.00866 2.15955 D1 -2.07904 0.00077 -0.00839 0.03684 0.02845 -2.05059 D2 0.00333 -0.00001 0.00067 -0.00144 -0.00083 0.00250 D3 2.09679 0.00024 -0.00309 0.01113 0.00796 2.10475 D4 -0.00337 0.00012 -0.00057 0.00370 0.00319 -0.00017 D5 2.07900 -0.00066 0.00849 -0.03458 -0.02609 2.05291 D6 -2.11072 -0.00041 0.00473 -0.02201 -0.01730 -2.12802 D7 2.10990 0.00071 -0.00542 0.02562 0.02024 2.13014 D8 -2.09092 -0.00007 0.00364 -0.01266 -0.00904 -2.09996 D9 0.00254 0.00018 -0.00012 -0.00009 -0.00025 0.00229 D10 0.91116 0.00005 -0.00065 -0.03432 -0.03506 0.87610 D11 2.95429 -0.00029 -0.00015 -0.04295 -0.04332 2.91098 D12 -1.26479 -0.00004 -0.00008 -0.02755 -0.02770 -1.29250 D13 -1.10504 -0.00018 0.00207 -0.04005 -0.03786 -1.14290 D14 0.93809 -0.00052 0.00256 -0.04869 -0.04612 0.89197 D15 3.00219 -0.00027 0.00263 -0.03329 -0.03050 2.97168 D16 3.02980 -0.00008 0.00179 -0.04200 -0.04022 2.98958 D17 -1.21025 -0.00042 0.00229 -0.05063 -0.04848 -1.25873 D18 0.85385 -0.00018 0.00236 -0.03524 -0.03286 0.82099 D19 1.21243 0.00013 -0.00125 0.04284 0.04169 1.25411 D20 -3.03700 0.00030 -0.00155 0.04116 0.03973 -2.99727 D21 -0.86659 0.00073 -0.00267 0.04321 0.04059 -0.82600 D22 -0.92547 -0.00026 -0.00113 0.03210 0.03094 -0.89453 D23 1.10829 -0.00009 -0.00144 0.03043 0.02898 1.13727 D24 -3.00449 0.00033 -0.00256 0.03248 0.02984 -2.97465 D25 -2.95839 0.00035 0.00046 0.04234 0.04285 -2.91554 D26 -0.92463 0.00053 0.00016 0.04067 0.04089 -0.88374 D27 1.24577 0.00095 -0.00096 0.04272 0.04175 1.28752 D28 0.92590 -0.00136 0.00418 -0.05617 -0.05205 0.87385 D29 -2.08151 -0.00242 0.00515 -0.12112 -0.11580 -2.19731 D30 -1.11207 -0.00170 0.00780 -0.07845 -0.07074 -1.18281 D31 2.16370 -0.00276 0.00877 -0.14340 -0.13449 2.02922 D32 3.07578 -0.00113 -0.00016 -0.04911 -0.04933 3.02645 D33 0.06837 -0.00220 0.00081 -0.11406 -0.11307 -0.04471 D34 -0.89820 0.00006 -0.00099 0.02987 0.02902 -0.86918 D35 2.10312 0.00123 -0.00263 0.10536 0.10258 2.20570 D36 -3.06648 0.00134 -0.00044 0.04817 0.04780 -3.01868 D37 -0.06516 0.00251 -0.00208 0.12366 0.12136 0.05620 D38 1.12630 0.00173 -0.00779 0.07295 0.06540 1.19170 D39 -2.15557 0.00290 -0.00943 0.14844 0.13896 -2.01661 D40 -0.01060 -0.00007 -0.00034 0.00770 0.00755 -0.00305 D41 -3.00528 -0.00102 0.00127 -0.06952 -0.06865 -3.07393 D42 2.99022 0.00083 -0.00129 0.07447 0.07374 3.06396 D43 -0.00445 -0.00011 0.00032 -0.00274 -0.00247 -0.00692 Item Value Threshold Converged? Maximum Force 0.020487 0.000450 NO RMS Force 0.003365 0.000300 NO Maximum Displacement 0.147838 0.001800 NO RMS Displacement 0.040981 0.001200 NO Predicted change in Energy=-3.030811D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.577276 -0.087477 0.061037 2 1 0 -0.381775 -0.448987 -0.965098 3 1 0 0.239766 -0.471055 0.696441 4 6 0 -0.594423 1.448870 0.064394 5 1 0 0.212713 1.846235 0.700798 6 1 0 -0.410002 1.818500 -0.958663 7 6 0 -1.954072 2.038414 0.558601 8 1 0 -2.022500 1.863803 1.651717 9 1 0 -1.985791 3.127663 0.410836 10 6 0 -1.923564 -0.708418 0.549151 11 1 0 -1.931502 -1.793604 0.388832 12 1 0 -2.000145 -0.546239 1.644881 13 6 0 -3.071680 1.326679 -0.144487 14 6 0 -3.058058 -0.014591 -0.147571 15 1 0 -3.803958 1.920949 -0.675063 16 1 0 -3.781248 -0.621410 -0.675467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105379 0.000000 3 H 1.103824 1.774123 0.000000 4 C 1.536447 2.169547 2.186657 0.000000 5 H 2.184633 2.897701 2.317452 1.101989 0.000000 6 H 2.168068 2.267671 2.898901 1.103306 1.772669 7 C 2.581192 3.313750 3.336069 1.562193 2.179934 8 H 2.902832 3.858588 3.388505 2.175125 2.429143 9 H 3.527520 4.154333 4.240925 2.207775 2.561163 10 C 1.560870 2.176550 2.181291 2.579825 3.333606 11 H 2.202782 2.458206 2.560891 3.522311 4.235967 12 H 2.177976 3.072552 2.433597 2.907654 3.392929 13 C 2.874740 3.325955 3.860658 2.489048 3.430989 14 C 2.490604 2.831880 3.434583 2.873350 3.857505 15 H 3.871318 4.172776 4.894325 3.327277 4.246437 16 H 3.330610 3.416143 4.251270 3.871602 4.892352 6 7 8 9 10 6 H 0.000000 7 C 2.175915 0.000000 8 H 3.068597 1.109087 0.000000 9 H 2.464254 1.099683 1.771573 0.000000 10 C 3.309031 2.747018 2.800314 3.839078 0.000000 11 H 4.144635 3.835843 3.870373 4.921615 1.096993 12 H 3.859921 2.804025 2.410155 3.875645 1.110311 13 C 2.826535 1.499982 2.148401 2.175105 2.437401 14 C 3.321188 2.435630 2.799675 3.366798 1.501298 15 H 3.407325 2.226613 2.931000 2.437430 3.456610 16 H 4.171170 3.454875 3.832135 4.296425 2.226713 11 12 13 14 15 11 H 0.000000 12 H 1.771523 0.000000 13 C 3.364610 2.803185 0.000000 14 C 2.172957 2.148189 1.341342 0.000000 15 H 4.293701 3.837043 1.082081 2.140310 0.000000 16 H 2.434817 2.926089 2.140205 1.081623 2.542460 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 -0.819191 -1.168602 -0.219565 2 1 0 -1.189632 -1.249081 -1.257909 3 1 0 -1.246223 -2.019349 0.339275 4 6 0 0.715894 -1.233274 -0.220773 5 1 0 1.069227 -2.115646 0.336860 6 1 0 1.076144 -1.341763 -1.257949 7 6 0 1.376392 0.041770 0.394410 8 1 0 1.204658 0.018123 1.489866 9 1 0 2.465923 0.029234 0.245856 10 6 0 -1.368171 0.157865 0.393151 11 1 0 -2.451255 0.238066 0.238580 12 1 0 -1.203160 0.124235 1.490617 13 6 0 0.725691 1.255666 -0.199722 14 6 0 -0.614405 1.313481 -0.198696 15 1 0 1.358517 2.001286 -0.662842 16 1 0 -1.181456 2.113463 -0.655192 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6517659 4.5993241 2.6728401 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 146.9568387364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ebproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.966384 0.000080 -0.001143 0.257100 Ang= 29.80 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) = 0.393471804500E-03 A.U. after 12 cycles NFock= 11 Conv=0.63D-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 -0.006969399 -0.005587583 0.003356864 2 1 0.000776158 -0.000394003 0.000112924 3 1 0.000201099 0.000543095 -0.000441147 4 6 -0.007947475 0.005205983 0.003851916 5 1 0.000967563 -0.000130280 -0.000031409 6 1 0.000998504 0.000791798 -0.000769847 7 6 0.008315591 -0.004626378 -0.002998723 8 1 -0.001636725 0.001581745 0.000657423 9 1 0.000430975 0.000509110 -0.001234723 10 6 0.007123992 0.006013316 -0.002521957 11 1 0.000291614 -0.001929445 -0.001198532 12 1 -0.001229268 -0.001651835 0.000044522 13 6 0.000218116 -0.001935395 -0.001503494 14 6 0.000596722 0.001725469 -0.001137590 15 1 -0.001088928 0.000647376 0.002075527 16 1 -0.001048540 -0.000762973 0.001738245 ------------------------------------------------------------------- Cartesian Forces: Max 0.008315591 RMS 0.002999364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007439821 RMS 0.001294923 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= -3.84D-03 DEPred=-3.03D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 3.95D-01 DXNew= 8.4853D-01 1.1852D+00 Trust test= 1.27D+00 RLast= 3.95D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00350 0.00701 0.01449 0.01500 0.01962 Eigenvalues --- 0.02883 0.03152 0.03925 0.04722 0.04834 Eigenvalues --- 0.05244 0.06060 0.06261 0.07572 0.07915 Eigenvalues --- 0.08325 0.08649 0.08888 0.09651 0.11442 Eigenvalues --- 0.12240 0.15859 0.15929 0.18769 0.20012 Eigenvalues --- 0.21363 0.26903 0.27773 0.29898 0.31741 Eigenvalues --- 0.33733 0.33760 0.34135 0.34269 0.34318 Eigenvalues --- 0.34345 0.34472 0.34538 0.35448 0.35488 Eigenvalues --- 0.41725 0.54076 RFO step: Lambda=-1.00641656D-03 EMin= 3.50419443D-03 Quartic linear search produced a step of 0.85778. Iteration 1 RMS(Cart)= 0.06450513 RMS(Int)= 0.00230514 Iteration 2 RMS(Cart)= 0.00262062 RMS(Int)= 0.00057906 Iteration 3 RMS(Cart)= 0.00000342 RMS(Int)= 0.00057905 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08886 0.00016 -0.00056 0.00292 0.00236 2.09122 R2 2.08593 -0.00029 -0.00202 0.00172 -0.00030 2.08563 R3 2.90346 0.00293 0.00616 0.01142 0.01738 2.92085 R4 2.94962 -0.00695 -0.04607 0.00082 -0.04530 2.90432 R5 2.08246 0.00064 -0.00002 0.00458 0.00456 2.08702 R6 2.08495 0.00115 0.00121 0.00622 0.00743 2.09238 R7 2.95212 -0.00744 -0.04586 -0.00262 -0.04860 2.90352 R8 2.09587 0.00050 0.00018 0.00395 0.00413 2.10000 R9 2.07810 0.00066 -0.00117 0.00562 0.00445 2.08255 R10 2.83456 0.00061 -0.00446 0.01109 0.00666 2.84122 R11 2.07302 0.00208 0.00058 0.01114 0.01172 2.08474 R12 2.09818 -0.00011 -0.00067 0.00161 0.00093 2.09912 R13 2.83704 0.00005 -0.01063 0.01288 0.00241 2.83945 R14 2.53477 -0.00089 -0.00726 0.00430 -0.00275 2.53202 R15 2.04484 0.00007 -0.00299 0.00285 -0.00014 2.04469 R16 2.04397 0.00028 -0.00274 0.00360 0.00087 2.04484 A1 1.86483 -0.00024 -0.00973 -0.00663 -0.01695 1.84787 A2 1.90819 -0.00018 -0.00901 -0.00006 -0.00911 1.89908 A3 1.88888 0.00007 0.01110 -0.00244 0.00914 1.89802 A4 1.93315 -0.00026 -0.00660 -0.00632 -0.01254 1.92062 A5 1.89672 0.00032 0.01565 -0.00398 0.01212 1.90883 A6 1.96869 0.00027 -0.00119 0.01817 0.01560 1.98429 A7 1.93227 -0.00005 -0.00717 -0.00525 -0.01226 1.92001 A8 1.90827 -0.00009 -0.01020 0.00062 -0.00968 1.89859 A9 1.96900 -0.00017 0.02140 0.00115 0.02097 1.98997 A10 1.86739 -0.00037 -0.01157 -0.00542 -0.01749 1.84990 A11 1.89515 0.00044 0.00606 0.00371 0.01031 1.90546 A12 1.88851 0.00024 0.00043 0.00505 0.00602 1.89453 A13 1.88187 0.00069 0.01270 0.01278 0.02591 1.90778 A14 1.93521 -0.00050 -0.00209 -0.01024 -0.01170 1.92350 A15 1.89772 0.00118 0.01101 0.02077 0.03029 1.92800 A16 1.86147 -0.00009 -0.00664 -0.00566 -0.01270 1.84878 A17 1.91910 -0.00111 -0.01020 -0.00657 -0.01748 1.90162 A18 1.96657 -0.00019 -0.00435 -0.01076 -0.01452 1.95204 A19 1.93272 -0.00021 -0.02062 0.00596 -0.01405 1.91867 A20 1.88598 0.00039 0.02026 0.00201 0.02238 1.90836 A21 1.89949 0.00103 0.01791 0.01577 0.03258 1.93207 A22 1.86316 -0.00015 -0.00652 -0.00692 -0.01356 1.84961 A23 1.96480 -0.00023 -0.00402 -0.00811 -0.01155 1.95325 A24 1.91597 -0.00085 -0.00619 -0.00906 -0.01634 1.89963 A25 2.05780 -0.00032 0.00765 0.01015 0.01552 2.07332 A26 2.06401 -0.00044 -0.00809 -0.00706 -0.01554 2.04848 A27 2.15905 0.00077 0.00565 -0.00305 0.00223 2.16127 A28 2.05865 -0.00040 0.00867 0.00889 0.01529 2.07394 A29 2.06289 -0.00037 -0.01003 -0.00512 -0.01569 2.04721 A30 2.15955 0.00079 0.00743 -0.00455 0.00235 2.16190 D1 -2.05059 0.00057 0.02440 0.01076 0.03464 -2.01595 D2 0.00250 0.00003 -0.00071 0.00140 0.00073 0.00323 D3 2.10475 0.00016 0.00683 0.00898 0.01539 2.12013 D4 -0.00017 0.00002 0.00274 -0.00112 0.00158 0.00141 D5 2.05291 -0.00053 -0.02238 -0.01049 -0.03233 2.02058 D6 -2.12802 -0.00040 -0.01484 -0.00291 -0.01767 -2.14570 D7 2.13014 0.00043 0.01736 0.00200 0.01915 2.14929 D8 -2.09996 -0.00011 -0.00776 -0.00737 -0.01476 -2.11472 D9 0.00229 0.00002 -0.00022 0.00021 -0.00010 0.00219 D10 0.87610 -0.00021 -0.03007 -0.04535 -0.07536 0.80074 D11 2.91098 -0.00028 -0.03716 -0.04920 -0.08658 2.82440 D12 -1.29250 -0.00049 -0.02376 -0.05000 -0.07362 -1.36612 D13 -1.14290 -0.00013 -0.03248 -0.03413 -0.06669 -1.20959 D14 0.89197 -0.00020 -0.03956 -0.03797 -0.07791 0.81407 D15 2.97168 -0.00041 -0.02617 -0.03878 -0.06495 2.90674 D16 2.98958 -0.00021 -0.03450 -0.03551 -0.07031 2.91927 D17 -1.25873 -0.00028 -0.04158 -0.03935 -0.08153 -1.34025 D18 0.82099 -0.00049 -0.02819 -0.04016 -0.06857 0.75242 D19 1.25411 0.00030 0.03576 0.04612 0.08240 1.33651 D20 -2.99727 0.00033 0.03408 0.04118 0.07567 -2.92161 D21 -0.82600 0.00058 0.03482 0.03512 0.07028 -0.75572 D22 -0.89453 0.00017 0.02654 0.04938 0.07604 -0.81849 D23 1.13727 0.00019 0.02486 0.04443 0.06931 1.20658 D24 -2.97465 0.00044 0.02560 0.03838 0.06392 -2.91072 D25 -2.91554 0.00024 0.03675 0.05111 0.08803 -2.82751 D26 -0.88374 0.00027 0.03507 0.04617 0.08129 -0.80245 D27 1.28752 0.00052 0.03581 0.04011 0.07591 1.36344 D28 0.87385 -0.00076 -0.04465 -0.03107 -0.07609 0.79776 D29 -2.19731 -0.00100 -0.09933 -0.03174 -0.13096 -2.32827 D30 -1.18281 -0.00165 -0.06068 -0.05500 -0.11537 -1.29819 D31 2.02922 -0.00189 -0.11536 -0.05566 -0.17024 1.85898 D32 3.02645 -0.00066 -0.04231 -0.03648 -0.07931 2.94714 D33 -0.04471 -0.00091 -0.09699 -0.03714 -0.13417 -0.17888 D34 -0.86918 0.00092 0.02489 0.04949 0.07490 -0.79428 D35 2.20570 0.00114 0.08799 0.03673 0.12477 2.33046 D36 -3.01868 0.00060 0.04100 0.03602 0.07745 -2.94123 D37 0.05620 0.00082 0.10410 0.02327 0.12732 0.18352 D38 1.19170 0.00151 0.05610 0.05598 0.11191 1.30361 D39 -2.01661 0.00173 0.11920 0.04322 0.16178 -1.85483 D40 -0.00305 0.00008 0.00648 -0.00702 -0.00032 -0.00337 D41 -3.07393 -0.00010 -0.05889 0.00648 -0.05300 -3.12693 D42 3.06396 0.00028 0.06325 -0.00645 0.05761 3.12157 D43 -0.00692 0.00010 -0.00212 0.00705 0.00493 -0.00199 Item Value Threshold Converged? Maximum Force 0.007440 0.000450 NO RMS Force 0.001295 0.000300 NO Maximum Displacement 0.234065 0.001800 NO RMS Displacement 0.064075 0.001200 NO Predicted change in Energy=-1.762289D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.577334 -0.093215 0.081246 2 1 0 -0.326019 -0.443837 -0.937835 3 1 0 0.230370 -0.463764 0.735759 4 6 0 -0.596024 1.452310 0.086039 5 1 0 0.204173 1.837860 0.742350 6 1 0 -0.356444 1.814873 -0.932354 7 6 0 -1.939493 2.060130 0.517778 8 1 0 -2.039990 1.982647 1.621781 9 1 0 -1.961613 3.137500 0.286974 10 6 0 -1.910445 -0.728250 0.507398 11 1 0 -1.907837 -1.805004 0.267333 12 1 0 -2.013494 -0.661421 1.611391 13 6 0 -3.080868 1.325855 -0.129245 14 6 0 -3.067419 -0.013960 -0.132073 15 1 0 -3.863000 1.921405 -0.581267 16 1 0 -3.838078 -0.623796 -0.584936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106626 0.000000 3 H 1.103666 1.763769 0.000000 4 C 1.545646 2.171773 2.185499 0.000000 5 H 2.185604 2.882754 2.301783 1.104404 0.000000 6 H 2.171860 2.258922 2.884291 1.107238 1.766197 7 C 2.585137 3.315413 3.335546 1.536474 2.166828 8 H 2.970154 3.921372 3.453186 2.173659 2.414670 9 H 3.520806 4.123264 4.239729 2.178319 2.566527 10 C 1.536900 2.163330 2.169145 2.580714 3.333427 11 H 2.176026 2.409845 2.567153 3.516222 4.237534 12 H 2.174111 3.064877 2.416759 2.967116 3.452491 13 C 2.885437 3.372658 3.862028 2.497356 3.437051 14 C 2.500462 2.889519 3.439602 2.881894 3.859685 15 H 3.910655 4.269866 4.917242 3.367266 4.277948 16 H 3.370129 3.534330 4.280434 3.907857 4.915409 6 7 8 9 10 6 H 0.000000 7 C 2.160805 0.000000 8 H 3.063671 1.111272 0.000000 9 H 2.410948 1.102037 1.766787 0.000000 10 C 3.309876 2.788551 2.933870 3.872367 0.000000 11 H 4.116987 3.873369 4.024711 4.942836 1.103194 12 H 3.917714 2.933992 2.644222 4.023503 1.110805 13 C 2.882118 1.503508 2.140302 2.169800 2.448377 14 C 3.366669 2.448749 2.849220 3.366023 1.502571 15 H 3.525698 2.219690 2.860164 2.418265 3.466747 16 H 4.264925 3.467574 3.859569 4.292867 2.218079 11 12 13 14 15 11 H 0.000000 12 H 1.767891 0.000000 13 C 3.366831 2.849275 0.000000 14 C 2.170713 2.137669 1.339886 0.000000 15 H 4.292891 3.859976 1.082005 2.140178 0.000000 16 H 2.418150 2.855587 2.140599 1.082082 2.545326 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 -0.816365 -1.175876 -0.194963 2 1 0 -1.178503 -1.318211 -1.230925 3 1 0 -1.223382 -2.021406 0.385981 4 6 0 0.728390 -1.228331 -0.195417 5 1 0 1.077021 -2.101104 0.384612 6 1 0 1.079224 -1.391640 -1.232827 7 6 0 1.397395 0.041669 0.352565 8 1 0 1.324984 0.045877 1.461467 9 1 0 2.474565 0.035211 0.119869 10 6 0 -1.389382 0.141112 0.352080 11 1 0 -2.465203 0.209313 0.117567 12 1 0 -1.317517 0.141266 1.460557 13 6 0 0.716073 1.268976 -0.186000 14 6 0 -0.622948 1.317070 -0.184037 15 1 0 1.346748 2.060569 -0.568577 16 1 0 -1.196915 2.152402 -0.563095 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6312997 4.6192546 2.6262169 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 146.7669967352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ebproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001444 -0.000276 -0.003560 Ang= 0.44 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) = -0.141793801384E-02 A.U. after 12 cycles NFock= 11 Conv=0.74D-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 0.001559946 0.003272467 -0.000564029 2 1 0.000154203 -0.000009367 -0.000388322 3 1 0.000454121 0.000213249 0.000654774 4 6 0.002786403 -0.002171366 -0.000824716 5 1 0.000461323 -0.000369576 0.000299174 6 1 0.000370627 -0.000113762 -0.000161731 7 6 -0.002510512 -0.001242857 0.000527021 8 1 -0.000511189 0.000365333 0.000025664 9 1 -0.000297394 0.001142013 -0.000932377 10 6 -0.001618681 -0.000133182 0.000548224 11 1 -0.000617292 -0.000733647 -0.000750440 12 1 -0.000331322 -0.000443458 0.000305507 13 6 0.000722073 -0.001362870 0.000634494 14 6 0.000695196 0.001505549 0.000043445 15 1 -0.000647490 0.000173511 0.000347322 16 1 -0.000670012 -0.000092040 0.000235989 ------------------------------------------------------------------- Cartesian Forces: Max 0.003272467 RMS 0.001023775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003213547 RMS 0.000643304 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= -1.81D-03 DEPred=-1.76D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.44D-01 DXNew= 1.4270D+00 1.6319D+00 Trust test= 1.03D+00 RLast= 5.44D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00345 0.00550 0.01405 0.01460 0.01958 Eigenvalues --- 0.02847 0.03018 0.03769 0.04593 0.04794 Eigenvalues --- 0.05163 0.05902 0.05991 0.07784 0.07960 Eigenvalues --- 0.08543 0.08931 0.09210 0.09927 0.11671 Eigenvalues --- 0.12404 0.15917 0.15999 0.19093 0.20304 Eigenvalues --- 0.21362 0.27037 0.28084 0.31848 0.32222 Eigenvalues --- 0.33749 0.33816 0.34143 0.34279 0.34326 Eigenvalues --- 0.34395 0.34427 0.34670 0.35440 0.35488 Eigenvalues --- 0.43724 0.54133 RFO step: Lambda=-3.25796458D-04 EMin= 3.44598789D-03 Quartic linear search produced a step of 0.20584. Iteration 1 RMS(Cart)= 0.02915481 RMS(Int)= 0.00044776 Iteration 2 RMS(Cart)= 0.00051569 RMS(Int)= 0.00017416 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09122 0.00040 0.00048 0.00081 0.00129 2.09251 R2 2.08563 0.00065 -0.00006 0.00176 0.00170 2.08733 R3 2.92085 -0.00203 0.00358 -0.00857 -0.00502 2.91583 R4 2.90432 0.00295 -0.00932 0.01009 0.00077 2.90509 R5 2.08702 0.00038 0.00094 0.00071 0.00165 2.08867 R6 2.09238 0.00019 0.00153 -0.00007 0.00146 2.09384 R7 2.90352 0.00321 -0.01000 0.01128 0.00126 2.90477 R8 2.10000 0.00005 0.00085 -0.00045 0.00040 2.10040 R9 2.08255 0.00132 0.00092 0.00383 0.00474 2.08729 R10 2.84122 -0.00064 0.00137 -0.00436 -0.00299 2.83823 R11 2.08474 0.00088 0.00241 0.00195 0.00436 2.08910 R12 2.09912 0.00031 0.00019 0.00062 0.00081 2.09993 R13 2.83945 -0.00022 0.00050 -0.00295 -0.00244 2.83700 R14 2.53202 -0.00155 -0.00057 -0.00425 -0.00480 2.52722 R15 2.04469 0.00042 -0.00003 0.00109 0.00106 2.04576 R16 2.04484 0.00043 0.00018 0.00109 0.00127 2.04611 A1 1.84787 0.00013 -0.00349 0.00256 -0.00107 1.84680 A2 1.89908 -0.00039 -0.00188 -0.00095 -0.00280 1.89628 A3 1.89802 0.00013 0.00188 -0.00086 0.00118 1.89920 A4 1.92062 -0.00003 -0.00258 -0.00422 -0.00663 1.91398 A5 1.90883 0.00001 0.00249 -0.00329 -0.00060 1.90823 A6 1.98429 0.00015 0.00321 0.00656 0.00925 1.99354 A7 1.92001 0.00013 -0.00252 -0.00452 -0.00689 1.91312 A8 1.89859 -0.00012 -0.00199 -0.00095 -0.00291 1.89568 A9 1.98997 -0.00087 0.00432 0.00112 0.00490 1.99487 A10 1.84990 -0.00013 -0.00360 0.00141 -0.00233 1.84757 A11 1.90546 0.00055 0.00212 0.00028 0.00259 1.90804 A12 1.89453 0.00048 0.00124 0.00279 0.00420 1.89873 A13 1.90778 0.00013 0.00533 0.00109 0.00651 1.91430 A14 1.92350 -0.00011 -0.00241 -0.00099 -0.00314 1.92036 A15 1.92800 0.00086 0.00623 0.00803 0.01378 1.94178 A16 1.84878 0.00015 -0.00261 0.00137 -0.00137 1.84740 A17 1.90162 -0.00065 -0.00360 -0.00260 -0.00637 1.89525 A18 1.95204 -0.00042 -0.00299 -0.00712 -0.00992 1.94212 A19 1.91867 0.00039 -0.00289 0.00250 -0.00015 1.91852 A20 1.90836 0.00004 0.00461 0.00076 0.00544 1.91380 A21 1.93207 0.00038 0.00671 0.00495 0.01118 1.94326 A22 1.84961 0.00001 -0.00279 0.00096 -0.00195 1.84766 A23 1.95325 -0.00048 -0.00238 -0.00887 -0.01106 1.94218 A24 1.89963 -0.00036 -0.00336 -0.00037 -0.00388 1.89575 A25 2.07332 0.00015 0.00319 0.00577 0.00832 2.08164 A26 2.04848 0.00000 -0.00320 -0.00227 -0.00534 2.04313 A27 2.16127 -0.00015 0.00046 -0.00344 -0.00286 2.15841 A28 2.07394 0.00005 0.00315 0.00560 0.00812 2.08206 A29 2.04721 0.00018 -0.00323 -0.00127 -0.00437 2.04283 A30 2.16190 -0.00023 0.00048 -0.00422 -0.00361 2.15829 D1 -2.01595 0.00010 0.00713 0.00066 0.00765 -2.00830 D2 0.00323 -0.00005 0.00015 -0.00069 -0.00053 0.00269 D3 2.12013 -0.00010 0.00317 0.00296 0.00602 2.12616 D4 0.00141 0.00003 0.00032 0.00086 0.00118 0.00259 D5 2.02058 -0.00012 -0.00665 -0.00049 -0.00700 2.01358 D6 -2.14570 -0.00017 -0.00364 0.00315 -0.00045 -2.14614 D7 2.14929 0.00012 0.00394 -0.00192 0.00198 2.15127 D8 -2.11472 -0.00003 -0.00304 -0.00327 -0.00620 -2.12092 D9 0.00219 -0.00008 -0.00002 0.00038 0.00035 0.00254 D10 0.80074 -0.00021 -0.01551 -0.02808 -0.04359 0.75715 D11 2.82440 0.00005 -0.01782 -0.02507 -0.04289 2.78150 D12 -1.36612 -0.00014 -0.01515 -0.02197 -0.03713 -1.40325 D13 -1.20959 -0.00045 -0.01373 -0.02887 -0.04264 -1.25223 D14 0.81407 -0.00019 -0.01604 -0.02586 -0.04194 0.77212 D15 2.90674 -0.00037 -0.01337 -0.02276 -0.03618 2.87056 D16 2.91927 -0.00052 -0.01447 -0.02555 -0.04011 2.87916 D17 -1.34025 -0.00026 -0.01678 -0.02254 -0.03942 -1.37967 D18 0.75242 -0.00044 -0.01411 -0.01944 -0.03365 0.71876 D19 1.33651 0.00024 0.01696 0.02140 0.03846 1.37498 D20 -2.92161 0.00043 0.01557 0.02312 0.03879 -2.88282 D21 -0.75572 0.00042 0.01447 0.01895 0.03351 -0.72221 D22 -0.81849 0.00026 0.01565 0.02629 0.04200 -0.77649 D23 1.20658 0.00045 0.01427 0.02802 0.04232 1.24890 D24 -2.91072 0.00044 0.01316 0.02385 0.03704 -2.87368 D25 -2.82751 -0.00015 0.01812 0.02296 0.04109 -2.78642 D26 -0.80245 0.00004 0.01673 0.02469 0.04141 -0.76104 D27 1.36344 0.00003 0.01563 0.02051 0.03614 1.39957 D28 0.79776 -0.00019 -0.01566 -0.02070 -0.03650 0.76125 D29 -2.32827 -0.00025 -0.02696 -0.02413 -0.05114 -2.37941 D30 -1.29819 -0.00047 -0.02375 -0.02532 -0.04898 -1.34716 D31 1.85898 -0.00053 -0.03504 -0.02876 -0.06362 1.79536 D32 2.94714 0.00000 -0.01632 -0.02122 -0.03770 2.90944 D33 -0.17888 -0.00007 -0.02762 -0.02465 -0.05235 -0.23123 D34 -0.79428 0.00031 0.01542 0.01813 0.03367 -0.76062 D35 2.33046 0.00047 0.02568 0.02497 0.05069 2.38116 D36 -2.94123 -0.00013 0.01594 0.01762 0.03371 -2.90752 D37 0.18352 0.00003 0.02621 0.02446 0.05074 0.23426 D38 1.30361 0.00036 0.02304 0.02187 0.04483 1.34844 D39 -1.85483 0.00052 0.03330 0.02870 0.06185 -1.79298 D40 -0.00337 0.00016 -0.00007 0.00337 0.00330 -0.00007 D41 -3.12693 -0.00002 -0.01091 -0.00398 -0.01493 3.14132 D42 3.12157 0.00022 0.01186 0.00706 0.01895 3.14053 D43 -0.00199 0.00005 0.00102 -0.00029 0.00073 -0.00126 Item Value Threshold Converged? Maximum Force 0.003214 0.000450 NO RMS Force 0.000643 0.000300 NO Maximum Displacement 0.109070 0.001800 NO RMS Displacement 0.029082 0.001200 NO Predicted change in Energy=-2.143652D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.572774 -0.090814 0.088137 2 1 0 -0.298590 -0.439393 -0.926482 3 1 0 0.226446 -0.455260 0.757833 4 6 0 -0.589928 1.452078 0.091905 5 1 0 0.203525 1.830301 0.761991 6 1 0 -0.326122 1.811183 -0.922559 7 6 0 -1.937408 2.068636 0.500500 8 1 0 -2.045385 2.033172 1.606157 9 1 0 -1.961396 3.139092 0.229257 10 6 0 -1.908188 -0.737391 0.490524 11 1 0 -1.908613 -1.806722 0.210043 12 1 0 -2.016912 -0.713331 1.596163 13 6 0 -3.086432 1.324105 -0.116915 14 6 0 -3.072160 -0.013157 -0.121433 15 1 0 -3.887963 1.917167 -0.538553 16 1 0 -3.861615 -0.620333 -0.546229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107310 0.000000 3 H 1.104566 1.764321 0.000000 4 C 1.542992 2.167867 2.178959 0.000000 5 H 2.178854 2.873077 2.285680 1.105277 0.000000 6 H 2.167933 2.250747 2.875032 1.108010 1.765956 7 C 2.587565 3.318465 3.334447 1.537139 2.169972 8 H 2.997379 3.947040 3.474646 2.179216 2.410678 9 H 3.518590 4.111716 4.240921 2.178487 2.585270 10 C 1.537305 2.165066 2.169727 2.586596 3.335576 11 H 2.177997 2.398636 2.585537 3.517480 4.241900 12 H 2.178808 3.064541 2.408745 2.998011 3.477966 13 C 2.891803 3.396673 3.860892 2.508489 3.442751 14 C 2.509359 2.919327 3.442290 2.890312 3.861203 15 H 3.926221 4.311318 4.923148 3.389811 4.294093 16 H 3.391060 3.587823 4.294190 3.925052 4.923658 6 7 8 9 10 6 H 0.000000 7 C 2.165092 0.000000 8 H 3.065868 1.111482 0.000000 9 H 2.400863 1.104548 1.768040 0.000000 10 C 3.315865 2.806196 2.989896 3.885642 0.000000 11 H 4.108078 3.886334 4.088108 4.946133 1.105504 12 H 3.946631 2.991009 2.746668 4.088114 1.111233 13 C 2.916440 1.501926 2.134369 2.163266 2.450920 14 C 3.392749 2.451188 2.868152 3.360574 1.501278 15 H 3.584049 2.215229 2.829900 2.407134 3.467735 16 H 4.307390 3.468251 3.869437 4.283164 2.214596 11 12 13 14 15 11 H 0.000000 12 H 1.768775 0.000000 13 C 3.360988 2.868738 0.000000 14 C 2.163467 2.133993 1.337346 0.000000 15 H 4.283173 3.870060 1.082567 2.136744 0.000000 16 H 2.407006 2.828678 2.136834 1.082752 2.537649 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 -0.786483 -1.200040 -0.183670 2 1 0 -1.143537 -1.378358 -1.216555 3 1 0 -1.167454 -2.045337 0.416662 4 6 0 0.756404 -1.217903 -0.184989 5 1 0 1.118041 -2.074158 0.413077 6 1 0 1.107087 -1.401782 -1.219831 7 6 0 1.404362 0.075420 0.334880 8 1 0 1.373906 0.089001 1.445862 9 1 0 2.474460 0.098536 0.062151 10 6 0 -1.401619 0.110145 0.334336 11 1 0 -2.471308 0.158609 0.059458 12 1 0 -1.372550 0.123137 1.445113 13 6 0 0.684715 1.289553 -0.178707 14 6 0 -0.652533 1.305737 -0.178760 15 1 0 1.294866 2.110760 -0.532666 16 1 0 -1.242589 2.142123 -0.531811 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6272483 4.6081587 2.6037287 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 146.6310691202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ebproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.001643 0.000059 -0.011704 Ang= 1.35 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) = -0.169366870381E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-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 0.001198991 0.001553140 -0.000382802 2 1 -0.000193286 -0.000217811 -0.000137589 3 1 0.000126478 -0.000252811 0.000510082 4 6 0.001771209 -0.001187965 -0.000502962 5 1 -0.000106430 0.000193796 0.000250142 6 1 -0.000235108 0.000154130 0.000198116 7 6 -0.001648567 0.000328451 0.000392577 8 1 0.000243157 0.000059763 -0.000104024 9 1 0.000197455 0.000432154 -0.000473891 10 6 -0.001217416 -0.001104990 0.000306035 11 1 0.000099941 -0.000055074 -0.000322992 12 1 0.000193830 -0.000069817 0.000005629 13 6 0.000444225 0.000721492 0.000349396 14 6 0.000171790 -0.000601403 0.000242740 15 1 -0.000550684 0.000217182 -0.000149014 16 1 -0.000495586 -0.000170237 -0.000181443 ------------------------------------------------------------------- Cartesian Forces: Max 0.001771209 RMS 0.000610699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001470590 RMS 0.000307159 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= -2.76D-04 DEPred=-2.14D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 2.4000D+00 7.2176D-01 Trust test= 1.29D+00 RLast= 2.41D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00341 0.00347 0.01422 0.01448 0.01955 Eigenvalues --- 0.02834 0.02967 0.03715 0.04526 0.04782 Eigenvalues --- 0.05119 0.05837 0.05845 0.07873 0.08489 Eigenvalues --- 0.08637 0.09112 0.09337 0.10213 0.11765 Eigenvalues --- 0.12435 0.15894 0.16004 0.19235 0.20432 Eigenvalues --- 0.21481 0.27096 0.28194 0.31633 0.32038 Eigenvalues --- 0.33757 0.33858 0.34092 0.34276 0.34331 Eigenvalues --- 0.34359 0.34449 0.34551 0.35487 0.35636 Eigenvalues --- 0.41864 0.56183 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.25482740D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.46745 -0.46745 Iteration 1 RMS(Cart)= 0.02199115 RMS(Int)= 0.00025167 Iteration 2 RMS(Cart)= 0.00029840 RMS(Int)= 0.00009813 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09251 0.00015 0.00060 0.00010 0.00070 2.09321 R2 2.08733 0.00048 0.00079 0.00134 0.00214 2.08947 R3 2.91583 -0.00017 -0.00234 0.00077 -0.00157 2.91426 R4 2.90509 0.00147 0.00036 0.00372 0.00408 2.90917 R5 2.08867 0.00014 0.00077 0.00012 0.00089 2.08956 R6 2.09384 -0.00019 0.00068 -0.00115 -0.00047 2.09337 R7 2.90477 0.00144 0.00059 0.00315 0.00373 2.90850 R8 2.10040 -0.00013 0.00019 -0.00080 -0.00062 2.09978 R9 2.08729 0.00053 0.00222 0.00102 0.00324 2.09053 R10 2.83823 0.00008 -0.00140 0.00034 -0.00106 2.83716 R11 2.08910 0.00014 0.00204 -0.00031 0.00173 2.09083 R12 2.09993 -0.00001 0.00038 -0.00052 -0.00014 2.09978 R13 2.83700 0.00037 -0.00114 0.00135 0.00021 2.83721 R14 2.52722 0.00109 -0.00224 0.00357 0.00132 2.52854 R15 2.04576 0.00058 0.00050 0.00206 0.00255 2.04831 R16 2.04611 0.00053 0.00059 0.00181 0.00241 2.04851 A1 1.84680 0.00012 -0.00050 0.00162 0.00105 1.84786 A2 1.89628 -0.00003 -0.00131 0.00182 0.00059 1.89687 A3 1.89920 -0.00020 0.00055 -0.00498 -0.00436 1.89484 A4 1.91398 0.00018 -0.00310 0.00228 -0.00070 1.91329 A5 1.90823 -0.00026 -0.00028 -0.00499 -0.00516 1.90307 A6 1.99354 0.00018 0.00433 0.00407 0.00808 2.00163 A7 1.91312 0.00025 -0.00322 0.00337 0.00027 1.91339 A8 1.89568 0.00007 -0.00136 0.00269 0.00139 1.89707 A9 1.99487 -0.00002 0.00229 0.00338 0.00534 2.00021 A10 1.84757 0.00005 -0.00109 0.00106 -0.00010 1.84747 A11 1.90804 -0.00018 0.00121 -0.00533 -0.00403 1.90401 A12 1.89873 -0.00017 0.00196 -0.00532 -0.00326 1.89547 A13 1.91430 -0.00027 0.00304 -0.00472 -0.00166 1.91264 A14 1.92036 -0.00016 -0.00147 -0.00395 -0.00528 1.91508 A15 1.94178 0.00016 0.00644 0.00219 0.00836 1.95014 A16 1.84740 0.00014 -0.00064 0.00178 0.00108 1.84848 A17 1.89525 0.00006 -0.00298 0.00355 0.00058 1.89583 A18 1.94212 0.00006 -0.00464 0.00110 -0.00342 1.93870 A19 1.91852 0.00000 -0.00007 -0.00295 -0.00289 1.91562 A20 1.91380 -0.00023 0.00254 -0.00408 -0.00150 1.91229 A21 1.94326 0.00000 0.00523 0.00182 0.00675 1.95001 A22 1.84766 0.00009 -0.00091 0.00148 0.00051 1.84818 A23 1.94218 0.00007 -0.00517 0.00100 -0.00406 1.93812 A24 1.89575 0.00007 -0.00181 0.00267 0.00089 1.89664 A25 2.08164 0.00006 0.00389 0.00388 0.00745 2.08909 A26 2.04313 0.00010 -0.00250 -0.00087 -0.00323 2.03991 A27 2.15841 -0.00015 -0.00134 -0.00302 -0.00422 2.15419 A28 2.08206 0.00000 0.00379 0.00376 0.00724 2.08929 A29 2.04283 0.00015 -0.00204 -0.00077 -0.00268 2.04015 A30 2.15829 -0.00016 -0.00169 -0.00299 -0.00455 2.15374 D1 -2.00830 -0.00024 0.00358 -0.00428 -0.00076 -2.00906 D2 0.00269 0.00000 -0.00025 0.00028 0.00004 0.00274 D3 2.12616 -0.00018 0.00282 -0.00231 0.00048 2.12663 D4 0.00259 -0.00001 0.00055 -0.00010 0.00045 0.00303 D5 2.01358 0.00023 -0.00327 0.00446 0.00124 2.01482 D6 -2.14614 0.00004 -0.00021 0.00187 0.00168 -2.14446 D7 2.15127 -0.00008 0.00093 -0.00196 -0.00104 2.15023 D8 -2.12092 0.00016 -0.00290 0.00261 -0.00024 -2.12117 D9 0.00254 -0.00003 0.00017 0.00001 0.00019 0.00273 D10 0.75715 -0.00009 -0.02037 -0.01363 -0.03399 0.72316 D11 2.78150 -0.00012 -0.02005 -0.01589 -0.03589 2.74561 D12 -1.40325 -0.00019 -0.01735 -0.01408 -0.03143 -1.43468 D13 -1.25223 0.00001 -0.01993 -0.01014 -0.03011 -1.28234 D14 0.77212 -0.00001 -0.01961 -0.01240 -0.03201 0.74011 D15 2.87056 -0.00008 -0.01691 -0.01059 -0.02755 2.84301 D16 2.87916 -0.00015 -0.01875 -0.01220 -0.03099 2.84817 D17 -1.37967 -0.00018 -0.01843 -0.01446 -0.03289 -1.41256 D18 0.71876 -0.00025 -0.01573 -0.01265 -0.02843 0.69033 D19 1.37498 0.00020 0.01798 0.01471 0.03270 1.40767 D20 -2.88282 0.00013 0.01813 0.01185 0.03002 -2.85280 D21 -0.72221 0.00021 0.01566 0.01198 0.02769 -0.69452 D22 -0.77649 0.00003 0.01963 0.01199 0.03163 -0.74486 D23 1.24890 -0.00005 0.01978 0.00913 0.02896 1.27785 D24 -2.87368 0.00003 0.01732 0.00926 0.02663 -2.84705 D25 -2.78642 0.00015 0.01921 0.01652 0.03569 -2.75074 D26 -0.76104 0.00008 0.01936 0.01366 0.03301 -0.72802 D27 1.39957 0.00016 0.01689 0.01379 0.03068 1.43026 D28 0.76125 -0.00024 -0.01706 -0.01200 -0.02914 0.73211 D29 -2.37941 -0.00014 -0.02391 -0.00693 -0.03089 -2.41030 D30 -1.34716 -0.00004 -0.02289 -0.00983 -0.03271 -1.37988 D31 1.79536 0.00006 -0.02974 -0.00476 -0.03446 1.76090 D32 2.90944 -0.00028 -0.01762 -0.01474 -0.03244 2.87700 D33 -0.23123 -0.00019 -0.02447 -0.00967 -0.03418 -0.26541 D34 -0.76062 0.00029 0.01574 0.01383 0.02963 -0.73099 D35 2.38116 0.00020 0.02370 0.00696 0.03068 2.41184 D36 -2.90752 0.00024 0.01576 0.01561 0.03145 -2.87607 D37 0.23426 0.00015 0.02372 0.00874 0.03250 0.26675 D38 1.34844 0.00005 0.02095 0.01165 0.03259 1.38103 D39 -1.79298 -0.00004 0.02891 0.00478 0.03364 -1.75933 D40 -0.00007 0.00003 0.00154 -0.00094 0.00058 0.00051 D41 3.14132 0.00013 -0.00698 0.00642 -0.00054 3.14078 D42 3.14053 -0.00007 0.00886 -0.00636 0.00245 -3.14021 D43 -0.00126 0.00003 0.00034 0.00099 0.00133 0.00007 Item Value Threshold Converged? Maximum Force 0.001471 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.084683 0.001800 NO RMS Displacement 0.021948 0.001200 NO Predicted change in Energy=-7.327337D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.569839 -0.089852 0.093808 2 1 0 -0.282744 -0.439555 -0.917252 3 1 0 0.220640 -0.454265 0.775654 4 6 0 -0.586136 1.452217 0.097012 5 1 0 0.198566 1.830573 0.778017 6 1 0 -0.309306 1.812315 -0.913352 7 6 0 -1.936781 2.077957 0.488266 8 1 0 -2.042164 2.075050 1.594410 9 1 0 -1.957568 3.141476 0.184444 10 6 0 -1.907413 -0.747743 0.478559 11 1 0 -1.905846 -1.809031 0.165779 12 1 0 -2.013156 -0.756666 1.584636 13 6 0 -3.091531 1.324120 -0.105345 14 6 0 -3.077427 -0.013844 -0.110193 15 1 0 -3.904602 1.914149 -0.512358 16 1 0 -3.878209 -0.617568 -0.521747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107681 0.000000 3 H 1.105698 1.766222 0.000000 4 C 1.542159 2.167851 2.178559 0.000000 5 H 2.178674 2.873861 2.284947 1.105748 0.000000 6 H 2.168061 2.252030 2.875929 1.107763 1.766067 7 C 2.592977 3.324032 3.339044 1.539114 2.169070 8 H 3.017673 3.965759 3.491144 2.179482 2.397319 9 H 3.517881 4.103967 4.245406 2.177628 2.592240 10 C 1.539467 2.163981 2.168641 2.594451 3.342535 11 H 2.178455 2.383879 2.594085 3.518821 4.248541 12 H 2.179535 3.058484 2.394942 3.021354 3.498022 13 C 2.897915 3.414531 3.861255 2.516815 3.444061 14 C 2.517020 2.939868 3.443246 2.898068 3.863020 15 H 3.937525 4.338400 4.928081 3.405426 4.302097 16 H 3.406274 3.621529 4.302381 3.937590 4.929795 6 7 8 9 10 6 H 0.000000 7 C 2.164203 0.000000 8 H 3.059525 1.111156 0.000000 9 H 2.385076 1.106260 1.769865 0.000000 10 C 3.323441 2.825870 3.038330 3.900647 0.000000 11 H 4.102147 3.900465 4.140731 4.950812 1.106419 12 H 3.967709 3.040222 2.831882 4.142359 1.111156 13 C 2.938024 1.501363 2.134065 2.161627 2.456765 14 C 3.412098 2.456595 2.888065 3.361091 1.501389 15 H 3.619022 2.213684 2.816564 2.404746 3.472225 16 H 4.335292 3.472049 3.885791 4.279951 2.213954 11 12 13 14 15 11 H 0.000000 12 H 1.769786 0.000000 13 C 3.360951 2.889394 0.000000 14 C 2.161356 2.134690 1.338047 0.000000 15 H 4.279832 3.886927 1.083918 2.136144 0.000000 16 H 2.404681 2.816846 2.135979 1.084026 2.531872 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 -0.760724 -1.219874 -0.176399 2 1 0 -1.114931 -1.421244 -1.206420 3 1 0 -1.124409 -2.063539 0.438848 4 6 0 0.781381 -1.207029 -0.177978 5 1 0 1.160468 -2.046376 0.433960 6 1 0 1.136994 -1.399670 -1.209273 7 6 0 1.411776 0.105158 0.321663 8 1 0 1.413309 0.118260 1.432741 9 1 0 2.474181 0.148961 0.016396 10 6 0 -1.414003 0.082433 0.320774 11 1 0 -2.476469 0.109018 0.013165 12 1 0 -1.418484 0.095912 1.431840 13 6 0 0.658413 1.306770 -0.170945 14 6 0 -0.679589 1.295834 -0.171633 15 1 0 1.248806 2.149653 -0.511331 16 1 0 -1.282983 2.129271 -0.512823 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088981 4.5998382 2.5826682 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 146.4665701324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ebproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.000704 0.000109 -0.010239 Ang= 1.18 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) = -0.177345154353E-02 A.U. after 11 cycles NFock= 10 Conv=0.87D-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 0.000268779 0.000588597 -0.000109741 2 1 -0.000077294 0.000053535 0.000013421 3 1 -0.000070212 0.000009978 0.000075879 4 6 0.000282051 -0.000815352 -0.000132734 5 1 -0.000128909 -0.000013287 0.000081790 6 1 -0.000123636 -0.000063898 0.000044496 7 6 -0.000781400 0.000118112 0.000078971 8 1 0.000088293 -0.000065196 -0.000098529 9 1 0.000104383 -0.000167990 -0.000102640 10 6 -0.000737913 -0.000005001 -0.000037792 11 1 0.000178347 0.000260662 -0.000088193 12 1 0.000028955 0.000108094 -0.000137799 13 6 0.000664110 -0.000390797 0.000134355 14 6 0.000577104 0.000391977 0.000203785 15 1 -0.000162426 -0.000034404 0.000021681 16 1 -0.000110232 0.000024970 0.000053050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815352 RMS 0.000282408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000781497 RMS 0.000153205 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= -7.98D-05 DEPred=-7.33D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 2.4000D+00 5.2400D-01 Trust test= 1.09D+00 RLast= 1.75D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00295 0.00338 0.01423 0.01441 0.01952 Eigenvalues --- 0.02823 0.02949 0.03680 0.04500 0.04776 Eigenvalues --- 0.05083 0.05738 0.05829 0.07941 0.08479 Eigenvalues --- 0.08686 0.09165 0.09393 0.10230 0.11826 Eigenvalues --- 0.12474 0.15865 0.16007 0.19505 0.20545 Eigenvalues --- 0.21531 0.27139 0.28230 0.30742 0.32128 Eigenvalues --- 0.33764 0.33815 0.33881 0.34277 0.34331 Eigenvalues --- 0.34398 0.34453 0.34562 0.35487 0.35656 Eigenvalues --- 0.43751 0.57700 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.98465342D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03263 0.07424 -0.10687 Iteration 1 RMS(Cart)= 0.00426275 RMS(Int)= 0.00002941 Iteration 2 RMS(Cart)= 0.00001188 RMS(Int)= 0.00002786 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09321 -0.00005 0.00016 -0.00016 0.00000 2.09322 R2 2.08947 -0.00001 0.00025 0.00002 0.00027 2.08974 R3 2.91426 -0.00078 -0.00059 -0.00211 -0.00270 2.91156 R4 2.90917 -0.00001 0.00022 0.00031 0.00053 2.90970 R5 2.08956 -0.00005 0.00021 -0.00015 0.00006 2.08962 R6 2.09337 -0.00009 0.00014 -0.00035 -0.00020 2.09316 R7 2.90850 0.00013 0.00026 0.00076 0.00101 2.90952 R8 2.09978 -0.00011 0.00002 -0.00034 -0.00031 2.09947 R9 2.09053 -0.00014 0.00061 -0.00050 0.00011 2.09064 R10 2.83716 -0.00055 -0.00035 -0.00130 -0.00165 2.83551 R11 2.09083 -0.00022 0.00052 -0.00077 -0.00025 2.09058 R12 2.09978 -0.00014 0.00008 -0.00047 -0.00039 2.09939 R13 2.83721 -0.00058 -0.00025 -0.00140 -0.00165 2.83556 R14 2.52854 -0.00065 -0.00047 -0.00066 -0.00113 2.52742 R15 2.04831 0.00009 0.00020 0.00040 0.00060 2.04891 R16 2.04851 0.00005 0.00021 0.00025 0.00046 2.04897 A1 1.84786 0.00003 -0.00008 0.00101 0.00092 1.84877 A2 1.89687 0.00001 -0.00028 0.00004 -0.00022 1.89665 A3 1.89484 0.00003 -0.00002 -0.00043 -0.00043 1.89441 A4 1.91329 0.00007 -0.00073 0.00050 -0.00020 1.91308 A5 1.90307 0.00001 -0.00023 -0.00076 -0.00096 1.90211 A6 2.00163 -0.00013 0.00125 -0.00026 0.00091 2.00253 A7 1.91339 0.00004 -0.00073 0.00055 -0.00015 1.91324 A8 1.89707 -0.00004 -0.00027 0.00002 -0.00023 1.89684 A9 2.00021 0.00005 0.00070 0.00073 0.00133 2.00154 A10 1.84747 0.00007 -0.00025 0.00120 0.00093 1.84840 A11 1.90401 -0.00009 0.00014 -0.00144 -0.00127 1.90274 A12 1.89547 -0.00002 0.00034 -0.00101 -0.00064 1.89483 A13 1.91264 -0.00007 0.00064 -0.00112 -0.00048 1.91216 A14 1.91508 -0.00005 -0.00051 -0.00116 -0.00162 1.91346 A15 1.95014 -0.00006 0.00175 -0.00054 0.00113 1.95127 A16 1.84848 0.00007 -0.00011 0.00122 0.00110 1.84958 A17 1.89583 0.00005 -0.00066 0.00106 0.00040 1.89623 A18 1.93870 0.00006 -0.00117 0.00062 -0.00052 1.93819 A19 1.91562 -0.00018 -0.00011 -0.00181 -0.00188 1.91374 A20 1.91229 -0.00003 0.00053 -0.00096 -0.00042 1.91188 A21 1.95001 0.00007 0.00142 0.00021 0.00154 1.95155 A22 1.84818 0.00011 -0.00019 0.00140 0.00120 1.84937 A23 1.93812 0.00008 -0.00131 0.00114 -0.00014 1.93798 A24 1.89664 -0.00004 -0.00039 0.00007 -0.00031 1.89633 A25 2.08909 0.00004 0.00113 0.00030 0.00134 2.09043 A26 2.03991 0.00008 -0.00068 0.00063 -0.00001 2.03989 A27 2.15419 -0.00012 -0.00044 -0.00093 -0.00133 2.15286 A28 2.08929 0.00007 0.00110 0.00033 0.00135 2.09064 A29 2.04015 0.00003 -0.00055 0.00033 -0.00019 2.03996 A30 2.15374 -0.00010 -0.00053 -0.00066 -0.00116 2.15258 D1 -2.00906 -0.00008 0.00079 -0.00154 -0.00077 -2.00982 D2 0.00274 0.00000 -0.00006 0.00020 0.00014 0.00288 D3 2.12663 -0.00002 0.00066 -0.00059 0.00006 2.12669 D4 0.00303 0.00000 0.00014 -0.00004 0.00010 0.00313 D5 2.01482 0.00008 -0.00071 0.00170 0.00100 2.01583 D6 -2.14446 0.00006 0.00001 0.00091 0.00092 -2.14354 D7 2.15023 -0.00004 0.00018 -0.00084 -0.00067 2.14956 D8 -2.12117 0.00004 -0.00067 0.00090 0.00024 -2.12092 D9 0.00273 0.00002 0.00004 0.00011 0.00016 0.00289 D10 0.72316 0.00003 -0.00577 0.00008 -0.00569 0.71748 D11 2.74561 0.00004 -0.00576 0.00019 -0.00555 2.74006 D12 -1.43468 0.00001 -0.00499 -0.00023 -0.00523 -1.43990 D13 -1.28234 -0.00002 -0.00554 -0.00049 -0.00604 -1.28838 D14 0.74011 -0.00001 -0.00553 -0.00038 -0.00590 0.73421 D15 2.84301 -0.00005 -0.00477 -0.00080 -0.00558 2.83743 D16 2.84817 -0.00002 -0.00530 -0.00037 -0.00567 2.84250 D17 -1.41256 -0.00001 -0.00529 -0.00026 -0.00554 -1.41811 D18 0.69033 -0.00004 -0.00452 -0.00068 -0.00521 0.68512 D19 1.40767 0.00002 0.00518 0.00074 0.00592 1.41359 D20 -2.85280 0.00003 0.00513 0.00091 0.00604 -2.84675 D21 -0.69452 0.00004 0.00449 0.00050 0.00500 -0.68951 D22 -0.74486 0.00001 0.00552 0.00062 0.00614 -0.73871 D23 1.27785 0.00002 0.00547 0.00079 0.00627 1.28412 D24 -2.84705 0.00003 0.00483 0.00039 0.00523 -2.84182 D25 -2.75074 -0.00002 0.00556 0.00051 0.00605 -2.74468 D26 -0.72802 0.00000 0.00550 0.00068 0.00618 -0.72184 D27 1.43026 0.00000 0.00486 0.00027 0.00514 1.43540 D28 0.73211 -0.00002 -0.00485 -0.00036 -0.00523 0.72688 D29 -2.41030 -0.00006 -0.00647 -0.00145 -0.00794 -2.41824 D30 -1.37988 0.00007 -0.00630 0.00067 -0.00562 -1.38550 D31 1.76090 0.00002 -0.00792 -0.00042 -0.00833 1.75256 D32 2.87700 -0.00009 -0.00509 -0.00179 -0.00690 2.87011 D33 -0.26541 -0.00013 -0.00671 -0.00288 -0.00961 -0.27502 D34 -0.73099 -0.00003 0.00456 0.00079 0.00537 -0.72562 D35 2.41184 0.00000 0.00642 0.00131 0.00773 2.41957 D36 -2.87607 0.00010 0.00463 0.00215 0.00680 -2.86927 D37 0.26675 0.00012 0.00648 0.00267 0.00917 0.27592 D38 1.38103 -0.00005 0.00585 -0.00023 0.00562 1.38664 D39 -1.75933 -0.00003 0.00771 0.00029 0.00798 -1.75135 D40 0.00051 -0.00003 0.00037 -0.00061 -0.00024 0.00027 D41 3.14078 -0.00006 -0.00161 -0.00116 -0.00276 3.13802 D42 -3.14021 0.00001 0.00211 0.00056 0.00265 -3.13756 D43 0.00007 -0.00001 0.00012 0.00001 0.00013 0.00019 Item Value Threshold Converged? Maximum Force 0.000781 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.016996 0.001800 NO RMS Displacement 0.004261 0.001200 NO Predicted change in Energy=-6.177543D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.569186 -0.089315 0.094786 2 1 0 -0.279512 -0.438707 -0.915648 3 1 0 0.219174 -0.453554 0.779405 4 6 0 -0.585589 1.451325 0.098034 5 1 0 0.196918 1.829550 0.781684 6 1 0 -0.306400 1.811229 -0.911630 7 6 0 -1.936904 2.079033 0.485917 8 1 0 -2.041843 2.081956 1.591936 9 1 0 -1.956376 3.140716 0.175450 10 6 0 -1.907378 -0.748707 0.475916 11 1 0 -1.904323 -1.807982 0.156856 12 1 0 -2.012954 -0.763040 1.581744 13 6 0 -3.091771 1.323867 -0.103552 14 6 0 -3.077675 -0.013501 -0.108400 15 1 0 -3.908129 1.912816 -0.506374 16 1 0 -3.881567 -0.616355 -0.515786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107683 0.000000 3 H 1.105841 1.766950 0.000000 4 C 1.540731 2.166438 2.177263 0.000000 5 H 2.177335 2.872788 2.283213 1.105779 0.000000 6 H 2.166564 2.250100 2.874904 1.107655 1.766628 7 C 2.593332 3.324206 3.338982 1.539650 2.168621 8 H 3.020694 3.968315 3.493023 2.179475 2.394215 9 H 3.516235 4.100565 4.244591 2.176946 2.592942 10 C 1.539745 2.163907 2.168281 2.594236 3.342000 11 H 2.177214 2.380166 2.594472 3.516476 4.247030 12 H 2.179315 3.057283 2.392054 3.023603 3.499307 13 C 2.898251 3.416865 3.860207 2.517505 3.443085 14 C 2.517846 2.943155 3.442536 2.898072 3.861611 15 H 3.939348 4.343273 4.928241 3.408453 4.303189 16 H 3.409170 3.628532 4.303499 3.938979 4.929495 6 7 8 9 10 6 H 0.000000 7 C 2.164117 0.000000 8 H 3.058251 1.110990 0.000000 9 H 2.381533 1.106318 1.770511 0.000000 10 C 3.322903 2.827911 3.045691 3.901319 0.000000 11 H 4.098013 3.901054 4.148491 4.949006 1.106288 12 H 3.969396 3.046965 2.845160 4.149719 1.110950 13 C 2.940885 1.500489 2.133478 2.160533 2.456447 14 C 3.413910 2.456271 2.890506 3.359608 1.500516 15 H 3.625880 2.213142 2.813279 2.404571 3.471541 16 H 4.339548 3.471346 3.886896 4.277821 2.213236 11 12 13 14 15 11 H 0.000000 12 H 1.770314 0.000000 13 C 3.359512 2.891237 0.000000 14 C 2.160388 2.133548 1.337451 0.000000 15 H 4.277785 3.887433 1.084235 2.135119 0.000000 16 H 2.404561 2.812982 2.134989 1.084270 2.529328 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 -0.766751 -1.216502 -0.174892 2 1 0 -1.121841 -1.419073 -1.204375 3 1 0 -1.134719 -2.056024 0.443727 4 6 0 0.773972 -1.211857 -0.176559 5 1 0 1.148483 -2.050974 0.438560 6 1 0 1.128236 -1.409307 -1.207292 7 6 0 1.413437 0.098082 0.319090 8 1 0 1.420971 0.111226 1.429977 9 1 0 2.474166 0.135268 0.006982 10 6 0 -1.414464 0.090467 0.318173 11 1 0 -2.474821 0.121654 0.004258 12 1 0 -1.424180 0.104390 1.428992 13 6 0 0.665201 1.303288 -0.169875 14 6 0 -0.672244 1.299565 -0.170437 15 1 0 1.259056 2.145753 -0.506263 16 1 0 -1.270262 2.138829 -0.507561 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6106265 4.6003139 2.5809873 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 146.4703992109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ebproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000180 -0.000033 0.002701 Ang= 0.31 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) = -0.177962008686E-02 A.U. after 10 cycles NFock= 9 Conv=0.72D-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 0.000143569 -0.000036574 -0.000021210 2 1 -0.000025926 -0.000026123 0.000013551 3 1 -0.000040463 -0.000042953 -0.000006478 4 6 0.000057053 -0.000081606 -0.000004599 5 1 -0.000053137 0.000049136 0.000032114 6 1 -0.000061567 0.000031480 -0.000004997 7 6 -0.000187030 0.000268759 0.000014322 8 1 0.000050182 -0.000038204 -0.000037194 9 1 0.000065760 -0.000101981 0.000001361 10 6 -0.000218894 -0.000153336 -0.000012963 11 1 0.000095312 0.000098299 -0.000015756 12 1 0.000018788 0.000050980 -0.000016422 13 6 0.000138605 0.000179157 0.000044693 14 6 0.000117076 -0.000183403 0.000037681 15 1 -0.000056884 -0.000001924 -0.000020077 16 1 -0.000042443 -0.000011706 -0.000004028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268759 RMS 0.000088677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202542 RMS 0.000042946 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= -6.17D-06 DEPred=-6.18D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 3.60D-02 DXNew= 2.4000D+00 1.0786D-01 Trust test= 9.99D-01 RLast= 3.60D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00290 0.00338 0.01421 0.01440 0.01951 Eigenvalues --- 0.02823 0.02947 0.03677 0.04507 0.04776 Eigenvalues --- 0.05066 0.05550 0.05829 0.07946 0.08101 Eigenvalues --- 0.08683 0.09114 0.09394 0.09945 0.11818 Eigenvalues --- 0.12492 0.15830 0.16002 0.19352 0.20556 Eigenvalues --- 0.21465 0.27154 0.28995 0.31194 0.32144 Eigenvalues --- 0.33765 0.33865 0.34159 0.34277 0.34315 Eigenvalues --- 0.34368 0.34552 0.34607 0.35487 0.35902 Eigenvalues --- 0.43173 0.63101 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-3.80283761D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24458 -0.16150 -0.14728 0.06420 Iteration 1 RMS(Cart)= 0.00119669 RMS(Int)= 0.00000921 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09322 -0.00001 -0.00002 0.00001 -0.00002 2.09320 R2 2.08974 -0.00002 0.00014 -0.00013 0.00000 2.08974 R3 2.91156 0.00010 -0.00047 0.00043 -0.00004 2.91152 R4 2.90970 0.00003 0.00042 0.00004 0.00045 2.91015 R5 2.08962 0.00000 -0.00002 0.00004 0.00003 2.08965 R6 2.09316 0.00000 -0.00018 0.00017 -0.00002 2.09315 R7 2.90952 0.00003 0.00048 0.00011 0.00058 2.91010 R8 2.09947 -0.00004 -0.00015 -0.00003 -0.00019 2.09928 R9 2.09064 -0.00010 -0.00001 -0.00025 -0.00026 2.09038 R10 2.83551 -0.00006 -0.00030 -0.00009 -0.00039 2.83512 R11 2.09058 -0.00009 -0.00020 -0.00009 -0.00029 2.09029 R12 2.09939 -0.00002 -0.00016 0.00006 -0.00010 2.09930 R13 2.83556 -0.00007 -0.00023 -0.00022 -0.00045 2.83512 R14 2.52742 0.00020 0.00014 0.00015 0.00029 2.52770 R15 2.04891 0.00005 0.00029 -0.00002 0.00027 2.04918 R16 2.04897 0.00004 0.00023 -0.00001 0.00022 2.04920 A1 1.84877 -0.00001 0.00038 -0.00023 0.00015 1.84893 A2 1.89665 0.00003 0.00017 0.00005 0.00022 1.89687 A3 1.89441 -0.00002 -0.00054 0.00009 -0.00046 1.89396 A4 1.91308 0.00005 0.00032 0.00018 0.00049 1.91357 A5 1.90211 -0.00002 -0.00062 0.00007 -0.00057 1.90155 A6 2.00253 -0.00004 0.00030 -0.00017 0.00016 2.00269 A7 1.91324 0.00002 0.00043 -0.00001 0.00041 1.91366 A8 1.89684 0.00000 0.00025 -0.00006 0.00018 1.89703 A9 2.00154 0.00008 0.00045 0.00024 0.00072 2.00226 A10 1.84840 0.00003 0.00037 0.00004 0.00041 1.84881 A11 1.90274 -0.00008 -0.00081 -0.00012 -0.00094 1.90181 A12 1.89483 -0.00006 -0.00070 -0.00011 -0.00082 1.89401 A13 1.91216 -0.00003 -0.00067 0.00009 -0.00059 1.91157 A14 1.91346 -0.00001 -0.00063 0.00003 -0.00062 1.91284 A15 1.95127 -0.00007 0.00009 -0.00018 -0.00007 1.95120 A16 1.84958 0.00002 0.00045 0.00017 0.00062 1.85020 A17 1.89623 0.00004 0.00056 -0.00029 0.00027 1.89650 A18 1.93819 0.00006 0.00023 0.00021 0.00042 1.93861 A19 1.91374 -0.00007 -0.00069 -0.00029 -0.00100 1.91274 A20 1.91188 -0.00001 -0.00058 0.00019 -0.00040 1.91148 A21 1.95155 -0.00001 0.00022 -0.00001 0.00024 1.95179 A22 1.84937 0.00004 0.00046 0.00028 0.00074 1.85011 A23 1.93798 0.00006 0.00034 0.00018 0.00051 1.93849 A24 1.89633 0.00000 0.00025 -0.00032 -0.00007 1.89626 A25 2.09043 0.00002 0.00041 0.00015 0.00060 2.09103 A26 2.03989 0.00002 0.00007 0.00001 0.00007 2.03996 A27 2.15286 -0.00005 -0.00049 -0.00016 -0.00067 2.15219 A28 2.09064 0.00002 0.00041 0.00012 0.00056 2.09120 A29 2.03996 0.00000 0.00001 -0.00008 -0.00008 2.03988 A30 2.15258 -0.00003 -0.00043 -0.00004 -0.00048 2.15210 D1 -2.00982 -0.00004 -0.00074 0.00020 -0.00054 -2.01036 D2 0.00288 0.00001 0.00007 0.00021 0.00028 0.00316 D3 2.12669 -0.00001 -0.00033 0.00018 -0.00015 2.12655 D4 0.00313 0.00000 -0.00002 0.00005 0.00004 0.00316 D5 2.01583 0.00004 0.00080 0.00006 0.00085 2.01668 D6 -2.14354 0.00002 0.00039 0.00003 0.00042 -2.14312 D7 2.14956 -0.00002 -0.00038 0.00016 -0.00022 2.14934 D8 -2.12092 0.00003 0.00044 0.00017 0.00060 -2.12033 D9 0.00289 0.00001 0.00003 0.00014 0.00017 0.00306 D10 0.71748 0.00000 -0.00142 -0.00014 -0.00156 0.71592 D11 2.74006 0.00000 -0.00159 0.00013 -0.00146 2.73860 D12 -1.43990 -0.00002 -0.00151 -0.00015 -0.00166 -1.44156 D13 -1.28838 0.00003 -0.00124 0.00004 -0.00120 -1.28957 D14 0.73421 0.00002 -0.00141 0.00032 -0.00109 0.73311 D15 2.83743 0.00001 -0.00133 0.00003 -0.00129 2.83614 D16 2.84250 0.00001 -0.00139 -0.00012 -0.00151 2.84099 D17 -1.41811 0.00000 -0.00156 0.00015 -0.00140 -1.41951 D18 0.68512 -0.00001 -0.00148 -0.00013 -0.00161 0.68351 D19 1.41359 0.00000 0.00169 -0.00027 0.00142 1.41501 D20 -2.84675 0.00000 0.00148 0.00000 0.00148 -2.84528 D21 -0.68951 0.00002 0.00137 0.00015 0.00152 -0.68799 D22 -0.73871 -0.00003 0.00143 -0.00034 0.00109 -0.73762 D23 1.28412 -0.00003 0.00122 -0.00008 0.00115 1.28527 D24 -2.84182 -0.00001 0.00111 0.00008 0.00119 -2.84063 D25 -2.74468 0.00001 0.00181 -0.00027 0.00154 -2.74314 D26 -0.72184 0.00001 0.00160 0.00000 0.00159 -0.72025 D27 1.43540 0.00003 0.00149 0.00016 0.00164 1.43704 D28 0.72688 -0.00003 -0.00136 -0.00043 -0.00178 0.72509 D29 -2.41824 -0.00002 -0.00123 -0.00087 -0.00209 -2.42033 D30 -1.38550 0.00003 -0.00095 -0.00023 -0.00118 -1.38668 D31 1.75256 0.00003 -0.00082 -0.00067 -0.00149 1.75108 D32 2.87011 -0.00005 -0.00196 -0.00038 -0.00233 2.86777 D33 -0.27502 -0.00005 -0.00183 -0.00081 -0.00264 -0.27765 D34 -0.72562 0.00000 0.00161 -0.00023 0.00137 -0.72425 D35 2.41957 -0.00001 0.00119 0.00084 0.00203 2.42159 D36 -2.86927 0.00006 0.00211 0.00002 0.00213 -2.86714 D37 0.27592 0.00005 0.00168 0.00110 0.00278 0.27870 D38 1.38664 -0.00002 0.00120 -0.00022 0.00098 1.38763 D39 -1.75135 -0.00003 0.00078 0.00085 0.00164 -1.74972 D40 0.00027 -0.00001 -0.00022 0.00038 0.00016 0.00043 D41 3.13802 0.00000 0.00024 -0.00077 -0.00053 3.13748 D42 -3.13756 -0.00001 -0.00036 0.00084 0.00048 -3.13707 D43 0.00019 -0.00001 0.00009 -0.00030 -0.00021 -0.00002 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.004719 0.001800 NO RMS Displacement 0.001197 0.001200 YES Predicted change in Energy=-5.845141D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568935 -0.089452 0.095106 2 1 0 -0.278760 -0.439037 -0.915107 3 1 0 0.218630 -0.454098 0.780425 4 6 0 -0.585549 1.451163 0.098344 5 1 0 0.196107 1.829925 0.782692 6 1 0 -0.306238 1.811290 -0.911198 7 6 0 -1.937023 2.079830 0.485344 8 1 0 -2.041407 2.084091 1.591311 9 1 0 -1.955651 3.140856 0.173075 10 6 0 -1.907448 -0.749345 0.475210 11 1 0 -1.903423 -1.807916 0.154359 12 1 0 -2.012837 -0.764872 1.580990 13 6 0 -3.091798 1.324001 -0.102925 14 6 0 -3.077642 -0.013518 -0.107923 15 1 0 -3.909120 1.912421 -0.504952 16 1 0 -3.882421 -0.616006 -0.514414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107674 0.000000 3 H 1.105843 1.767047 0.000000 4 C 1.540709 2.166578 2.177604 0.000000 5 H 2.177630 2.873362 2.284135 1.105793 0.000000 6 H 2.166675 2.250498 2.875597 1.107647 1.766907 7 C 2.594173 3.325024 3.339866 1.539959 2.168205 8 H 3.021770 3.969286 3.493953 2.179237 2.392684 9 H 3.516242 4.100212 4.245005 2.176655 2.592342 10 C 1.539985 2.163769 2.168072 2.594548 3.342472 11 H 2.176576 2.378469 2.593818 3.515896 4.246965 12 H 2.179196 3.056745 2.391010 3.024269 3.499955 13 C 2.898604 3.417766 3.860166 2.517532 3.442470 14 C 2.518054 2.943867 3.442192 2.897993 3.861206 15 H 3.940101 4.344777 4.928582 3.409230 4.303222 16 H 3.409980 3.630185 4.303655 3.939293 4.929448 6 7 8 9 10 6 H 0.000000 7 C 2.163771 0.000000 8 H 3.057415 1.110891 0.000000 9 H 2.379907 1.106181 1.770735 0.000000 10 C 3.323079 2.829347 3.048275 3.902214 0.000000 11 H 4.096958 3.901954 4.151095 4.949083 1.106135 12 H 3.969899 3.049347 2.849125 4.152133 1.110899 13 C 2.941106 1.500281 2.133423 2.160548 2.456764 14 C 3.414068 2.456640 2.891564 3.359747 1.500280 15 H 3.627123 2.213115 2.812852 2.405165 3.471657 16 H 4.340311 3.471544 3.887664 4.277745 2.213065 11 12 13 14 15 11 H 0.000000 12 H 1.770646 0.000000 13 C 3.359663 2.891906 0.000000 14 C 2.160427 2.133253 1.337604 0.000000 15 H 4.277664 3.887794 1.084379 2.135000 0.000000 16 H 2.405066 2.812157 2.134956 1.084388 2.528585 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 -0.772650 -1.213134 -0.174478 2 1 0 -1.128963 -1.414632 -1.203740 3 1 0 -1.144941 -2.050108 0.445007 4 6 0 0.768056 -1.215572 -0.176241 5 1 0 1.139181 -2.055612 0.439694 6 1 0 1.121534 -1.414925 -1.206868 7 6 0 1.414706 0.091591 0.318374 8 1 0 1.423708 0.104237 1.429156 9 1 0 2.474906 0.123042 0.004330 10 6 0 -1.414635 0.097343 0.317515 11 1 0 -2.474167 0.132692 0.001800 12 1 0 -1.425408 0.111246 1.428275 13 6 0 0.671491 1.300098 -0.169462 14 6 0 -0.666110 1.302661 -0.170088 15 1 0 1.268790 2.140612 -0.505092 16 1 0 -1.259790 2.145521 -0.506285 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6089601 4.6008188 2.5799894 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 146.4639401124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ebproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000031 -0.000026 0.002373 Ang= 0.27 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) = -0.178025335265E-02 A.U. after 9 cycles NFock= 8 Conv=0.24D-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 0.000016549 -0.000013545 0.000011673 2 1 0.000002371 0.000009365 0.000011223 3 1 -0.000014518 0.000012110 -0.000023766 4 6 -0.000023358 -0.000003426 0.000017695 5 1 -0.000006873 -0.000008960 -0.000004135 6 1 -0.000007243 -0.000007022 -0.000007382 7 6 0.000017403 0.000047335 -0.000010724 8 1 -0.000000637 -0.000009339 0.000002336 9 1 0.000011492 -0.000040212 0.000010161 10 6 0.000001908 -0.000010852 -0.000011636 11 1 0.000012533 0.000013130 0.000001273 12 1 -0.000000882 0.000012232 0.000008234 13 6 0.000001934 -0.000005791 -0.000000960 14 6 -0.000009576 0.000008656 0.000006475 15 1 -0.000000921 -0.000010122 -0.000004661 16 1 -0.000000183 0.000006441 -0.000005808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047335 RMS 0.000013512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041633 RMS 0.000008733 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= -6.33D-07 DEPred=-5.85D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 9.67D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00303 0.00338 0.01423 0.01440 0.01951 Eigenvalues --- 0.02823 0.02938 0.03676 0.04509 0.04753 Eigenvalues --- 0.05018 0.05279 0.05831 0.07792 0.07958 Eigenvalues --- 0.08678 0.09079 0.09385 0.09724 0.11821 Eigenvalues --- 0.12487 0.15730 0.15998 0.18934 0.20543 Eigenvalues --- 0.21342 0.27168 0.29396 0.30963 0.32150 Eigenvalues --- 0.33768 0.33858 0.34169 0.34277 0.34315 Eigenvalues --- 0.34379 0.34533 0.34610 0.35489 0.35716 Eigenvalues --- 0.42448 0.64151 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.53217548D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99185 0.03741 -0.03831 -0.00019 0.00924 Iteration 1 RMS(Cart)= 0.00034028 RMS(Int)= 0.00000304 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09320 -0.00001 -0.00002 -0.00002 -0.00004 2.09316 R2 2.08974 -0.00003 -0.00003 -0.00007 -0.00010 2.08964 R3 2.91152 -0.00002 -0.00002 -0.00004 -0.00006 2.91146 R4 2.91015 -0.00001 -0.00003 0.00004 0.00000 2.91015 R5 2.08965 -0.00001 -0.00002 -0.00002 -0.00004 2.08961 R6 2.09315 0.00000 -0.00002 0.00002 0.00001 2.09316 R7 2.91010 -0.00003 -0.00002 -0.00002 -0.00004 2.91006 R8 2.09928 0.00000 -0.00001 0.00001 0.00001 2.09929 R9 2.09038 -0.00004 -0.00007 -0.00009 -0.00015 2.09023 R10 2.83512 0.00000 -0.00001 0.00004 0.00003 2.83515 R11 2.09029 -0.00001 -0.00006 0.00000 -0.00007 2.09023 R12 2.09930 0.00001 -0.00002 0.00004 0.00003 2.09932 R13 2.83512 0.00001 -0.00002 0.00006 0.00004 2.83515 R14 2.52770 -0.00001 0.00000 0.00001 0.00001 2.52771 R15 2.04918 0.00000 -0.00002 0.00000 -0.00002 2.04916 R16 2.04920 0.00000 -0.00002 0.00001 -0.00001 2.04918 A1 1.84893 0.00000 0.00003 -0.00006 -0.00003 1.84890 A2 1.89687 0.00000 0.00001 -0.00005 -0.00004 1.89683 A3 1.89396 0.00001 0.00002 0.00004 0.00006 1.89401 A4 1.91357 0.00000 0.00006 -0.00002 0.00003 1.91360 A5 1.90155 0.00001 0.00003 0.00008 0.00011 1.90165 A6 2.00269 -0.00001 -0.00013 -0.00001 -0.00013 2.00256 A7 1.91366 -0.00001 0.00005 -0.00005 0.00000 1.91365 A8 1.89703 -0.00001 0.00001 -0.00008 -0.00007 1.89695 A9 2.00226 0.00002 -0.00006 0.00006 0.00001 2.00227 A10 1.84881 0.00001 0.00005 0.00005 0.00009 1.84890 A11 1.90181 0.00000 -0.00002 0.00005 0.00003 1.90184 A12 1.89401 -0.00001 -0.00002 -0.00003 -0.00005 1.89396 A13 1.91157 0.00000 -0.00005 0.00003 -0.00003 1.91155 A14 1.91284 -0.00001 0.00003 -0.00006 -0.00003 1.91281 A15 1.95120 -0.00001 -0.00017 -0.00001 -0.00017 1.95102 A16 1.85020 0.00000 0.00003 0.00005 0.00009 1.85028 A17 1.89650 0.00000 0.00006 -0.00006 0.00001 1.89651 A18 1.93861 0.00001 0.00010 0.00005 0.00015 1.93876 A19 1.91274 -0.00001 -0.00002 -0.00004 -0.00007 1.91268 A20 1.91148 0.00000 -0.00005 -0.00001 -0.00006 1.91142 A21 1.95179 0.00000 -0.00012 0.00002 -0.00009 1.95169 A22 1.85011 0.00001 0.00004 0.00006 0.00010 1.85021 A23 1.93849 0.00001 0.00013 0.00003 0.00016 1.93865 A24 1.89626 0.00000 0.00002 -0.00006 -0.00004 1.89623 A25 2.09103 0.00000 -0.00011 0.00001 -0.00009 2.09094 A26 2.03996 0.00001 0.00008 0.00005 0.00012 2.04008 A27 2.15219 -0.00001 0.00003 -0.00006 -0.00003 2.15216 A28 2.09120 0.00000 -0.00011 0.00001 -0.00009 2.09111 A29 2.03988 0.00001 0.00006 0.00004 0.00010 2.03997 A30 2.15210 -0.00001 0.00004 -0.00005 0.00000 2.15209 D1 -2.01036 0.00000 -0.00008 0.00017 0.00009 -2.01027 D2 0.00316 0.00000 0.00001 0.00015 0.00016 0.00331 D3 2.12655 0.00000 -0.00006 0.00010 0.00004 2.12659 D4 0.00316 0.00000 -0.00001 0.00006 0.00005 0.00322 D5 2.01668 0.00000 0.00008 0.00005 0.00012 2.01680 D6 -2.14312 0.00000 0.00001 -0.00001 0.00001 -2.14311 D7 2.14934 0.00000 -0.00003 0.00015 0.00013 2.14947 D8 -2.12033 0.00000 0.00006 0.00014 0.00020 -2.12013 D9 0.00306 0.00000 0.00000 0.00008 0.00008 0.00314 D10 0.71592 0.00000 0.00056 -0.00005 0.00051 0.71643 D11 2.73860 0.00001 0.00057 -0.00001 0.00056 2.73917 D12 -1.44156 0.00000 0.00049 -0.00007 0.00042 -1.44114 D13 -1.28957 0.00000 0.00050 -0.00005 0.00046 -1.28912 D14 0.73311 0.00000 0.00051 -0.00001 0.00051 0.73362 D15 2.83614 0.00000 0.00043 -0.00007 0.00036 2.83650 D16 2.84099 0.00000 0.00050 -0.00008 0.00042 2.84141 D17 -1.41951 0.00000 0.00051 -0.00004 0.00047 -1.41904 D18 0.68351 0.00000 0.00043 -0.00011 0.00032 0.68384 D19 1.41501 -0.00001 -0.00049 -0.00007 -0.00056 1.41445 D20 -2.84528 0.00000 -0.00047 -0.00002 -0.00049 -2.84577 D21 -0.68799 0.00000 -0.00043 -0.00001 -0.00044 -0.68843 D22 -0.73762 0.00000 -0.00050 -0.00008 -0.00059 -0.73821 D23 1.28527 0.00000 -0.00048 -0.00004 -0.00052 1.28475 D24 -2.84063 0.00000 -0.00044 -0.00003 -0.00047 -2.84110 D25 -2.74314 -0.00001 -0.00054 -0.00015 -0.00069 -2.74384 D26 -0.72025 0.00000 -0.00051 -0.00010 -0.00062 -0.72087 D27 1.43704 0.00000 -0.00047 -0.00009 -0.00057 1.43647 D28 0.72509 0.00000 0.00046 -0.00005 0.00041 0.72551 D29 -2.42033 0.00000 0.00054 0.00001 0.00055 -2.41978 D30 -1.38668 0.00000 0.00059 -0.00004 0.00055 -1.38613 D31 1.75108 0.00000 0.00067 0.00002 0.00069 1.75176 D32 2.86777 -0.00001 0.00046 -0.00010 0.00036 2.86813 D33 -0.27765 -0.00001 0.00053 -0.00004 0.00050 -0.27716 D34 -0.72425 0.00000 -0.00043 0.00006 -0.00037 -0.72462 D35 2.42159 -0.00001 -0.00054 -0.00002 -0.00055 2.42104 D36 -2.86714 0.00001 -0.00041 0.00008 -0.00034 -2.86748 D37 0.27870 0.00000 -0.00052 0.00000 -0.00052 0.27818 D38 1.38763 0.00000 -0.00055 0.00002 -0.00053 1.38710 D39 -1.74972 -0.00001 -0.00066 -0.00006 -0.00071 -1.75043 D40 0.00043 0.00000 -0.00004 0.00001 -0.00003 0.00039 D41 3.13748 0.00000 0.00007 0.00010 0.00016 3.13765 D42 -3.13707 -0.00001 -0.00012 -0.00006 -0.00018 -3.13725 D43 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001267 0.001800 YES RMS Displacement 0.000340 0.001200 YES Predicted change in Energy=-3.039594D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1077 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1058 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5407 -DE/DX = 0.0 ! ! R4 R(1,10) 1.54 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1058 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1076 -DE/DX = 0.0 ! ! R7 R(4,7) 1.54 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1109 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1062 -DE/DX = 0.0 ! ! R10 R(7,13) 1.5003 -DE/DX = 0.0 ! ! R11 R(10,11) 1.1061 -DE/DX = 0.0 ! ! R12 R(10,12) 1.1109 -DE/DX = 0.0 ! ! R13 R(10,14) 1.5003 -DE/DX = 0.0 ! ! R14 R(13,14) 1.3376 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0844 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0844 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.9358 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6826 -DE/DX = 0.0 ! ! A3 A(2,1,10) 108.5157 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.6395 -DE/DX = 0.0 ! ! A5 A(3,1,10) 108.9506 -DE/DX = 0.0 ! ! A6 A(4,1,10) 114.7455 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.6445 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.6916 -DE/DX = 0.0 ! ! A9 A(1,4,7) 114.7212 -DE/DX = 0.0 ! ! A10 A(5,4,6) 105.929 -DE/DX = 0.0 ! ! A11 A(5,4,7) 108.9655 -DE/DX = 0.0 ! ! A12 A(6,4,7) 108.519 -DE/DX = 0.0 ! ! A13 A(4,7,8) 109.5252 -DE/DX = 0.0 ! ! A14 A(4,7,9) 109.5974 -DE/DX = 0.0 ! ! A15 A(4,7,13) 111.7954 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.0086 -DE/DX = 0.0 ! ! A17 A(8,7,13) 108.6614 -DE/DX = 0.0 ! ! A18 A(9,7,13) 111.0741 -DE/DX = 0.0 ! ! A19 A(1,10,11) 109.5921 -DE/DX = 0.0 ! ! A20 A(1,10,12) 109.5198 -DE/DX = 0.0 ! ! A21 A(1,10,14) 111.8291 -DE/DX = 0.0 ! ! A22 A(11,10,12) 106.0036 -DE/DX = 0.0 ! ! A23 A(11,10,14) 111.0673 -DE/DX = 0.0 ! ! A24 A(12,10,14) 108.6479 -DE/DX = 0.0 ! ! A25 A(7,13,14) 119.8069 -DE/DX = 0.0 ! ! A26 A(7,13,15) 116.8812 -DE/DX = 0.0 ! ! A27 A(14,13,15) 123.3114 -DE/DX = 0.0 ! ! A28 A(10,14,13) 119.817 -DE/DX = 0.0 ! ! A29 A(10,14,16) 116.8763 -DE/DX = 0.0 ! ! A30 A(13,14,16) 123.3062 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -115.1851 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.1809 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 121.8421 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.1813 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 115.5472 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -122.7916 -DE/DX = 0.0 ! ! D7 D(10,1,4,5) 123.1483 -DE/DX = 0.0 ! ! D8 D(10,1,4,6) -121.4857 -DE/DX = 0.0 ! ! D9 D(10,1,4,7) 0.1754 -DE/DX = 0.0 ! ! D10 D(2,1,10,11) 41.0191 -DE/DX = 0.0 ! ! D11 D(2,1,10,12) 156.9104 -DE/DX = 0.0 ! ! D12 D(2,1,10,14) -82.5951 -DE/DX = 0.0 ! ! D13 D(3,1,10,11) -73.887 -DE/DX = 0.0 ! ! D14 D(3,1,10,12) 42.0042 -DE/DX = 0.0 ! ! D15 D(3,1,10,14) 162.4987 -DE/DX = 0.0 ! ! D16 D(4,1,10,11) 162.7767 -DE/DX = 0.0 ! ! D17 D(4,1,10,12) -81.3321 -DE/DX = 0.0 ! ! D18 D(4,1,10,14) 39.1624 -DE/DX = 0.0 ! ! D19 D(1,4,7,8) 81.0742 -DE/DX = 0.0 ! ! D20 D(1,4,7,9) -163.0224 -DE/DX = 0.0 ! ! D21 D(1,4,7,13) -39.4191 -DE/DX = 0.0 ! ! D22 D(5,4,7,8) -42.2628 -DE/DX = 0.0 ! ! D23 D(5,4,7,9) 73.6406 -DE/DX = 0.0 ! ! D24 D(5,4,7,13) -162.7561 -DE/DX = 0.0 ! ! D25 D(6,4,7,8) -157.1706 -DE/DX = 0.0 ! ! D26 D(6,4,7,9) -41.2673 -DE/DX = 0.0 ! ! D27 D(6,4,7,13) 82.3361 -DE/DX = 0.0 ! ! D28 D(4,7,13,14) 41.5448 -DE/DX = 0.0 ! ! D29 D(4,7,13,15) -138.6748 -DE/DX = 0.0 ! ! D30 D(8,7,13,14) -79.4511 -DE/DX = 0.0 ! ! D31 D(8,7,13,15) 100.3293 -DE/DX = 0.0 ! ! D32 D(9,7,13,14) 164.3113 -DE/DX = 0.0 ! ! D33 D(9,7,13,15) -15.9083 -DE/DX = 0.0 ! ! D34 D(1,10,14,13) -41.4963 -DE/DX = 0.0 ! ! D35 D(1,10,14,16) 138.7472 -DE/DX = 0.0 ! ! D36 D(11,10,14,13) -164.2752 -DE/DX = 0.0 ! ! D37 D(11,10,14,16) 15.9683 -DE/DX = 0.0 ! ! D38 D(12,10,14,13) 79.5052 -DE/DX = 0.0 ! ! D39 D(12,10,14,16) -100.2513 -DE/DX = 0.0 ! ! D40 D(7,13,14,10) 0.0245 -DE/DX = 0.0 ! ! D41 D(7,13,14,16) 179.7646 -DE/DX = 0.0 ! ! D42 D(15,13,14,10) -179.7411 -DE/DX = 0.0 ! ! D43 D(15,13,14,16) -0.001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568935 -0.089452 0.095106 2 1 0 -0.278760 -0.439037 -0.915107 3 1 0 0.218630 -0.454098 0.780425 4 6 0 -0.585549 1.451163 0.098344 5 1 0 0.196107 1.829925 0.782692 6 1 0 -0.306238 1.811290 -0.911198 7 6 0 -1.937023 2.079830 0.485344 8 1 0 -2.041407 2.084091 1.591311 9 1 0 -1.955651 3.140856 0.173075 10 6 0 -1.907448 -0.749345 0.475210 11 1 0 -1.903423 -1.807916 0.154359 12 1 0 -2.012837 -0.764872 1.580990 13 6 0 -3.091798 1.324001 -0.102925 14 6 0 -3.077642 -0.013518 -0.107923 15 1 0 -3.909120 1.912421 -0.504952 16 1 0 -3.882421 -0.616006 -0.514414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107674 0.000000 3 H 1.105843 1.767047 0.000000 4 C 1.540709 2.166578 2.177604 0.000000 5 H 2.177630 2.873362 2.284135 1.105793 0.000000 6 H 2.166675 2.250498 2.875597 1.107647 1.766907 7 C 2.594173 3.325024 3.339866 1.539959 2.168205 8 H 3.021770 3.969286 3.493953 2.179237 2.392684 9 H 3.516242 4.100212 4.245005 2.176655 2.592342 10 C 1.539985 2.163769 2.168072 2.594548 3.342472 11 H 2.176576 2.378469 2.593818 3.515896 4.246965 12 H 2.179196 3.056745 2.391010 3.024269 3.499955 13 C 2.898604 3.417766 3.860166 2.517532 3.442470 14 C 2.518054 2.943867 3.442192 2.897993 3.861206 15 H 3.940101 4.344777 4.928582 3.409230 4.303222 16 H 3.409980 3.630185 4.303655 3.939293 4.929448 6 7 8 9 10 6 H 0.000000 7 C 2.163771 0.000000 8 H 3.057415 1.110891 0.000000 9 H 2.379907 1.106181 1.770735 0.000000 10 C 3.323079 2.829347 3.048275 3.902214 0.000000 11 H 4.096958 3.901954 4.151095 4.949083 1.106135 12 H 3.969899 3.049347 2.849125 4.152133 1.110899 13 C 2.941106 1.500281 2.133423 2.160548 2.456764 14 C 3.414068 2.456640 2.891564 3.359747 1.500280 15 H 3.627123 2.213115 2.812852 2.405165 3.471657 16 H 4.340311 3.471544 3.887664 4.277745 2.213065 11 12 13 14 15 11 H 0.000000 12 H 1.770646 0.000000 13 C 3.359663 2.891906 0.000000 14 C 2.160427 2.133253 1.337604 0.000000 15 H 4.277664 3.887794 1.084379 2.135000 0.000000 16 H 2.405066 2.812157 2.134956 1.084388 2.528585 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 -0.772650 -1.213134 -0.174478 2 1 0 -1.128963 -1.414632 -1.203740 3 1 0 -1.144941 -2.050108 0.445007 4 6 0 0.768056 -1.215572 -0.176241 5 1 0 1.139181 -2.055612 0.439694 6 1 0 1.121534 -1.414925 -1.206868 7 6 0 1.414706 0.091591 0.318374 8 1 0 1.423708 0.104237 1.429156 9 1 0 2.474906 0.123042 0.004330 10 6 0 -1.414635 0.097343 0.317515 11 1 0 -2.474167 0.132692 0.001800 12 1 0 -1.425408 0.111246 1.428275 13 6 0 0.671491 1.300098 -0.169462 14 6 0 -0.666110 1.302661 -0.170088 15 1 0 1.268790 2.140612 -0.505092 16 1 0 -1.259790 2.145521 -0.506285 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6089601 4.6008188 2.5799894 ********************************************************************** 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 -- -1.07438 -0.94761 -0.94532 -0.79661 -0.75872 Alpha occ. eigenvalues -- -0.62483 -0.61609 -0.59261 -0.51333 -0.49904 Alpha occ. eigenvalues -- -0.49563 -0.47166 -0.46971 -0.42002 -0.41655 Alpha occ. eigenvalues -- -0.39560 -0.34797 Alpha virt. eigenvalues -- 0.05457 0.14762 0.15683 0.17055 0.17150 Alpha virt. eigenvalues -- 0.18698 0.20180 0.21159 0.21381 0.22908 Alpha virt. eigenvalues -- 0.23239 0.23273 0.23831 0.24065 0.24076 Alpha virt. eigenvalues -- 0.24221 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243381 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.871847 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.877793 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243372 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.877802 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871810 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.254790 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859148 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871307 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.254804 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.871301 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859167 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.156192 0.000000 0.000000 0.000000 14 C 0.000000 4.156146 0.000000 0.000000 15 H 0.000000 0.000000 0.865566 0.000000 16 H 0.000000 0.000000 0.000000 0.865576 Mulliken charges: 1 1 C -0.243381 2 H 0.128153 3 H 0.122207 4 C -0.243372 5 H 0.122198 6 H 0.128190 7 C -0.254790 8 H 0.140852 9 H 0.128693 10 C -0.254804 11 H 0.128699 12 H 0.140833 13 C -0.156192 14 C -0.156146 15 H 0.134434 16 H 0.134424 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006979 4 C 0.007017 7 C 0.014756 10 C 0.014728 13 C -0.021758 14 C -0.021722 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0016 Y= -0.4673 Z= 0.2188 Tot= 0.5160 N-N= 1.464639401124D+02 E-N=-2.509957714557D+02 KE=-2.116430471050D+01 1|1| IMPERIAL COLLEGE-CHWS-101|FOpt|RPM6|ZDO|C6H10|DK1814|27-Jan-2017| 0||# opt pm6 geom=connectivity integral=grid=ultrafine||Title Card Req uired||0,1|C,-0.56893542,-0.0894524515,0.0951059938|H,-0.2787603536,-0 .4390369033,-0.9151071809|H,0.218630213,-0.4540978271,0.780425388|C,-0 .5855485658,1.4511631054,0.0983443613|H,0.1961073627,1.8299246603,0.78 26915206|H,-0.3062375031,1.8112902582,-0.9111979259|C,-1.9370229646,2. 0798298478,0.4853437448|H,-2.041407401,2.0840907266,1.5913112511|H,-1. 9556508893,3.1408564821,0.1730754913|C,-1.9074479743,-0.7493447342,0.4 752102814|H,-1.9034227583,-1.8079155726,0.1543586219|H,-2.012836639,-0 .7648722395,1.5809901858|C,-3.0917980224,1.3240014952,-0.1029248619|C, -3.0776419314,-0.0135178824,-0.1079226057|H,-3.909119725,1.9124206119, -0.5049518645|H,-3.8824214279,-0.6160058571,-0.5144135213||Version=EM6 4W-G09RevD.01|State=1-A|HF=-0.0017803|RMSD=2.373e-009|RMSF=1.351e-005| Dipole=0.1761009,0.0012565,0.1009799|PG=C01 [X(C6H10)]||@ HO! SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2 Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 27 14:46:38 2017.