Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3296. 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 26-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactiv ity\Exercise 1\Final Files\Cyclohexene_Opt_PM6.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 -1.41463 0.09398 0.31829 H -1.42364 0.1069 1.42906 H -2.47455 0.12697 0.00423 C -0.66928 1.30113 -0.16983 H -1.26498 2.14234 -0.50632 C 0.66838 1.30157 -0.1699 H 1.26348 2.14318 -0.50645 C 1.4146 0.09495 0.3182 H 1.42378 0.108 1.42897 H 2.47444 0.12863 0.00397 C -0.76998 -1.21451 -0.17564 H -1.12461 -1.41441 -1.20573 H -1.14158 -2.05339 0.44151 C 0.77078 -1.21406 -0.17545 H 1.14271 -2.05252 0.44208 H 1.12577 -1.41413 -1.20538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1109 estimate D2E/DX2 ! ! R2 R(1,3) 1.106 estimate D2E/DX2 ! ! R3 R(1,4) 1.5003 estimate D2E/DX2 ! ! R4 R(1,11) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.0843 estimate D2E/DX2 ! ! R6 R(4,6) 1.3377 estimate D2E/DX2 ! ! R7 R(6,7) 1.0843 estimate D2E/DX2 ! ! R8 R(6,8) 1.5003 estimate D2E/DX2 ! ! R9 R(8,9) 1.1109 estimate D2E/DX2 ! ! R10 R(8,10) 1.106 estimate D2E/DX2 ! ! R11 R(8,14) 1.54 estimate D2E/DX2 ! ! R12 R(11,12) 1.1076 estimate D2E/DX2 ! ! R13 R(11,13) 1.1057 estimate D2E/DX2 ! ! R14 R(11,14) 1.5408 estimate D2E/DX2 ! ! R15 R(14,15) 1.1057 estimate D2E/DX2 ! ! R16 R(14,16) 1.1076 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.0111 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.662 estimate D2E/DX2 ! ! A3 A(2,1,11) 109.5097 estimate D2E/DX2 ! ! A4 A(3,1,4) 111.083 estimate D2E/DX2 ! ! A5 A(3,1,11) 109.5992 estimate D2E/DX2 ! ! A6 A(4,1,11) 111.7967 estimate D2E/DX2 ! ! A7 A(1,4,5) 116.8872 estimate D2E/DX2 ! ! A8 A(1,4,6) 119.8064 estimate D2E/DX2 ! ! A9 A(5,4,6) 123.3061 estimate D2E/DX2 ! ! A10 A(4,6,7) 123.3058 estimate D2E/DX2 ! ! A11 A(4,6,8) 119.8074 estimate D2E/DX2 ! ! A12 A(7,6,8) 116.8865 estimate D2E/DX2 ! ! A13 A(6,8,9) 108.6605 estimate D2E/DX2 ! ! A14 A(6,8,10) 111.0822 estimate D2E/DX2 ! ! A15 A(6,8,14) 111.8008 estimate D2E/DX2 ! ! A16 A(9,8,10) 106.0107 estimate D2E/DX2 ! ! A17 A(9,8,14) 109.5088 estimate D2E/DX2 ! ! A18 A(10,8,14) 109.5984 estimate D2E/DX2 ! ! A19 A(1,11,12) 108.5178 estimate D2E/DX2 ! ! A20 A(1,11,13) 108.9605 estimate D2E/DX2 ! ! A21 A(1,11,14) 114.7281 estimate D2E/DX2 ! ! A22 A(12,11,13) 105.9344 estimate D2E/DX2 ! ! A23 A(12,11,14) 108.6838 estimate D2E/DX2 ! ! A24 A(13,11,14) 109.6462 estimate D2E/DX2 ! ! A25 A(8,14,11) 114.7297 estimate D2E/DX2 ! ! A26 A(8,14,15) 108.9593 estimate D2E/DX2 ! ! A27 A(8,14,16) 108.5182 estimate D2E/DX2 ! ! A28 A(11,14,15) 109.6461 estimate D2E/DX2 ! ! A29 A(11,14,16) 108.6832 estimate D2E/DX2 ! ! A30 A(15,14,16) 105.9341 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -100.3707 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 79.4229 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 15.8754 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -164.3311 estimate D2E/DX2 ! ! D5 D(11,1,4,5) 138.6515 estimate D2E/DX2 ! ! D6 D(11,1,4,6) -41.555 estimate D2E/DX2 ! ! D7 D(2,1,11,12) 157.1014 estimate D2E/DX2 ! ! D8 D(2,1,11,13) 42.1906 estimate D2E/DX2 ! ! D9 D(2,1,11,14) -81.1497 estimate D2E/DX2 ! ! D10 D(3,1,11,12) 41.2028 estimate D2E/DX2 ! ! D11 D(3,1,11,13) -73.708 estimate D2E/DX2 ! ! D12 D(3,1,11,14) 162.9516 estimate D2E/DX2 ! ! D13 D(4,1,11,12) -82.4141 estimate D2E/DX2 ! ! D14 D(4,1,11,13) 162.6751 estimate D2E/DX2 ! ! D15 D(4,1,11,14) 39.3348 estimate D2E/DX2 ! ! D16 D(1,4,6,7) -179.7798 estimate D2E/DX2 ! ! D17 D(1,4,6,8) -0.0025 estimate D2E/DX2 ! ! D18 D(5,4,6,7) -0.0002 estimate D2E/DX2 ! ! D19 D(5,4,6,8) 179.7771 estimate D2E/DX2 ! ! D20 D(4,6,8,9) -79.4284 estimate D2E/DX2 ! ! D21 D(4,6,8,10) 164.3275 estimate D2E/DX2 ! ! D22 D(4,6,8,14) 41.5499 estimate D2E/DX2 ! ! D23 D(7,6,8,9) 100.3629 estimate D2E/DX2 ! ! D24 D(7,6,8,10) -15.8812 estimate D2E/DX2 ! ! D25 D(7,6,8,14) -138.6588 estimate D2E/DX2 ! ! D26 D(6,8,14,11) -39.307 estimate D2E/DX2 ! ! D27 D(6,8,14,15) -162.6474 estimate D2E/DX2 ! ! D28 D(6,8,14,16) 82.4425 estimate D2E/DX2 ! ! D29 D(9,8,14,11) 81.1776 estimate D2E/DX2 ! ! D30 D(9,8,14,15) -42.1627 estimate D2E/DX2 ! ! D31 D(9,8,14,16) -157.0729 estimate D2E/DX2 ! ! D32 D(10,8,14,11) -162.9253 estimate D2E/DX2 ! ! D33 D(10,8,14,15) 73.7344 estimate D2E/DX2 ! ! D34 D(10,8,14,16) -41.1757 estimate D2E/DX2 ! ! D35 D(1,11,14,8) -0.0191 estimate D2E/DX2 ! ! D36 D(1,11,14,15) 122.9531 estimate D2E/DX2 ! ! D37 D(1,11,14,16) -121.6787 estimate D2E/DX2 ! ! D38 D(12,11,14,8) 121.6393 estimate D2E/DX2 ! ! D39 D(12,11,14,15) -115.3885 estimate D2E/DX2 ! ! D40 D(12,11,14,16) -0.0203 estimate D2E/DX2 ! ! D41 D(13,11,14,8) -122.9917 estimate D2E/DX2 ! ! D42 D(13,11,14,15) -0.0196 estimate D2E/DX2 ! ! D43 D(13,11,14,16) 115.3487 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414632 0.093983 0.318293 2 1 0 -1.423639 0.106897 1.429060 3 1 0 -2.474549 0.126972 0.004234 4 6 0 -0.669280 1.301131 -0.169833 5 1 0 -1.264982 2.142344 -0.506323 6 6 0 0.668376 1.301573 -0.169899 7 1 0 1.263484 2.143182 -0.506452 8 6 0 1.414596 0.094952 0.318202 9 1 0 1.423782 0.108000 1.428967 10 1 0 2.474441 0.128625 0.003968 11 6 0 -0.769979 -1.214507 -0.175637 12 1 0 -1.124614 -1.414410 -1.205729 13 1 0 -1.141577 -2.053389 0.441505 14 6 0 0.770780 -1.214062 -0.175447 15 1 0 1.142708 -2.052521 0.442075 16 1 0 1.125774 -1.414125 -1.205383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110879 0.000000 3 H 1.105959 1.770577 0.000000 4 C 1.500341 2.133474 2.160543 0.000000 5 H 2.213181 2.813170 2.405295 1.084309 0.000000 6 C 2.456731 2.891444 3.359760 1.337656 2.134936 7 H 3.471560 3.887582 4.277709 2.134933 2.528466 8 C 2.829228 3.047905 3.901929 2.456743 3.471569 9 H 3.048014 2.847421 4.150567 2.891476 3.887590 10 H 3.901908 4.150468 4.948990 3.359756 4.277703 11 C 1.540029 2.179090 2.176575 2.517659 3.409227 12 H 2.163794 3.057107 2.379536 2.941865 3.627585 13 H 2.168167 2.391999 2.592681 3.442325 4.303229 14 C 2.594376 3.022391 3.516080 2.898275 3.939450 15 H 3.341076 3.496193 4.245756 3.860662 4.928826 16 H 3.324100 3.969043 4.098839 3.415728 4.341989 6 7 8 9 10 6 C 0.000000 7 H 1.084310 0.000000 8 C 1.500340 2.213173 0.000000 9 H 2.133454 2.813096 1.110880 0.000000 10 H 2.160534 2.405283 1.105960 1.770574 0.000000 11 C 2.898199 3.939351 2.594403 3.022642 3.516038 12 H 3.415307 4.341481 3.323872 3.969090 4.098478 13 H 3.860766 4.928910 3.341346 3.496820 4.245964 14 C 2.517725 3.409312 1.540034 2.179083 2.176570 15 H 3.442303 4.303279 2.168158 2.391821 2.592846 16 H 2.942186 3.627934 2.163803 3.057037 2.379393 11 12 13 14 15 11 C 0.000000 12 H 1.107618 0.000000 13 H 1.105745 1.766907 0.000000 14 C 1.540759 2.166596 2.177661 0.000000 15 H 2.177661 2.874577 2.284285 1.105747 0.000000 16 H 2.166588 2.250388 2.874331 1.107616 1.766905 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 -1.414632 0.093985 0.318293 2 1 0 -1.423639 0.106899 1.429060 3 1 0 -2.474549 0.126976 0.004234 4 6 0 -0.669278 1.301132 -0.169833 5 1 0 -1.264979 2.142346 -0.506323 6 6 0 0.668378 1.301572 -0.169899 7 1 0 1.263487 2.143180 -0.506452 8 6 0 1.414596 0.094950 0.318202 9 1 0 1.423782 0.107998 1.428967 10 1 0 2.474441 0.128622 0.003968 11 6 0 -0.769981 -1.214506 -0.175637 12 1 0 -1.124616 -1.414408 -1.205729 13 1 0 -1.141580 -2.053387 0.441505 14 6 0 0.770778 -1.214063 -0.175447 15 1 0 1.142705 -2.052522 0.442075 16 1 0 1.125772 -1.414126 -1.205383 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088524 4.6008561 2.5802370 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 146.4656735159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.178023351762E-02 A.U. after 12 cycles NFock= 11 Conv=0.20D-08 -V/T= 0.9999 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 Alpha occ. eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 Alpha occ. eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 Alpha occ. eigenvalues -- -0.39562 -0.34798 Alpha virt. eigenvalues -- 0.05455 0.14760 0.15683 0.17053 0.17148 Alpha virt. eigenvalues -- 0.18696 0.20182 0.21161 0.21383 0.22908 Alpha virt. eigenvalues -- 0.23240 0.23274 0.23833 0.24066 0.24077 Alpha virt. eigenvalues -- 0.24222 0.24734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254794 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859151 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871310 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156160 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865572 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156156 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865573 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254795 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859154 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871309 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243391 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871823 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877797 0.000000 0.000000 0.000000 14 C 0.000000 4.243393 0.000000 0.000000 15 H 0.000000 0.000000 0.877796 0.000000 16 H 0.000000 0.000000 0.000000 0.871827 Mulliken charges: 1 1 C -0.254794 2 H 0.140849 3 H 0.128690 4 C -0.156160 5 H 0.134428 6 C -0.156156 7 H 0.134427 8 C -0.254795 9 H 0.140846 10 H 0.128691 11 C -0.243391 12 H 0.128177 13 H 0.122203 14 C -0.243393 15 H 0.122204 16 H 0.128173 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014745 4 C -0.021732 6 C -0.021728 8 C 0.014742 11 C 0.006990 14 C 0.006984 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656735159D+02 E-N=-2.509985825382D+02 KE=-2.116450963767D+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 0.000095380 -0.000017280 -0.000001144 2 1 0.000004923 0.000018065 0.000015141 3 1 -0.000051377 -0.000000863 -0.000024314 4 6 0.000061194 -0.000050798 0.000009559 5 1 -0.000016937 0.000024566 -0.000000143 6 6 -0.000061389 -0.000051158 0.000009801 7 1 0.000017053 0.000024786 -0.000000174 8 6 -0.000095251 -0.000017612 -0.000001942 9 1 -0.000004956 0.000018101 0.000015670 10 1 0.000051356 -0.000000802 -0.000024404 11 6 0.000024728 0.000037224 0.000010107 12 1 -0.000003517 -0.000001225 -0.000015791 13 1 0.000004242 -0.000009624 0.000006420 14 6 -0.000024548 0.000037124 0.000010800 15 1 -0.000004444 -0.000009153 0.000006207 16 1 0.000003544 -0.000001351 -0.000015791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095380 RMS 0.000031003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068269 RMS 0.000016195 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00283 0.00700 0.01304 0.01387 0.01881 Eigenvalues --- 0.02783 0.02906 0.03611 0.04412 0.04732 Eigenvalues --- 0.05078 0.05763 0.05794 0.07902 0.08635 Eigenvalues --- 0.08640 0.09292 0.09312 0.10030 0.11808 Eigenvalues --- 0.12528 0.16000 0.16000 0.19604 0.20666 Eigenvalues --- 0.21879 0.27124 0.27206 0.28500 0.30545 Eigenvalues --- 0.31918 0.32507 0.32507 0.32854 0.32854 Eigenvalues --- 0.33031 0.33032 0.33054 0.33055 0.35479 Eigenvalues --- 0.35479 0.55177 RFO step: Lambda=-9.40759793D-08 EMin= 2.82607960D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013883 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09926 0.00002 0.00000 0.00005 0.00005 2.09930 R2 2.08996 0.00006 0.00000 0.00017 0.00017 2.09013 R3 2.83523 -0.00004 0.00000 -0.00011 -0.00011 2.83512 R4 2.91023 -0.00003 0.00000 -0.00011 -0.00011 2.91012 R5 2.04905 0.00003 0.00000 0.00008 0.00008 2.04913 R6 2.52780 -0.00007 0.00000 -0.00012 -0.00012 2.52768 R7 2.04905 0.00003 0.00000 0.00008 0.00008 2.04913 R8 2.83523 -0.00004 0.00000 -0.00011 -0.00011 2.83512 R9 2.09926 0.00002 0.00000 0.00005 0.00005 2.09931 R10 2.08996 0.00006 0.00000 0.00017 0.00017 2.09013 R11 2.91024 -0.00003 0.00000 -0.00012 -0.00012 2.91013 R12 2.09309 0.00002 0.00000 0.00005 0.00005 2.09314 R13 2.08956 0.00001 0.00000 0.00003 0.00003 2.08958 R14 2.91161 -0.00005 0.00000 -0.00017 -0.00017 2.91144 R15 2.08956 0.00001 0.00000 0.00003 0.00003 2.08959 R16 2.09309 0.00002 0.00000 0.00005 0.00005 2.09314 A1 1.85024 0.00000 0.00000 0.00007 0.00007 1.85031 A2 1.89651 -0.00001 0.00000 -0.00011 -0.00011 1.89640 A3 1.91131 0.00001 0.00000 0.00015 0.00015 1.91145 A4 1.93876 0.00000 0.00000 -0.00003 -0.00003 1.93873 A5 1.91287 -0.00001 0.00000 -0.00006 -0.00006 1.91281 A6 1.95122 0.00001 0.00000 -0.00001 -0.00001 1.95121 A7 2.04007 0.00000 0.00000 0.00002 0.00002 2.04009 A8 2.09102 0.00000 0.00000 -0.00007 -0.00007 2.09094 A9 2.15210 0.00000 0.00000 0.00005 0.00005 2.15214 A10 2.15209 0.00000 0.00000 0.00004 0.00004 2.15214 A11 2.09103 0.00000 0.00000 -0.00007 -0.00007 2.09096 A12 2.04005 0.00000 0.00000 0.00002 0.00002 2.04008 A13 1.89648 -0.00001 0.00000 -0.00011 -0.00011 1.89637 A14 1.93875 0.00000 0.00000 -0.00003 -0.00003 1.93872 A15 1.95129 0.00001 0.00000 -0.00001 -0.00001 1.95129 A16 1.85024 0.00000 0.00000 0.00007 0.00007 1.85031 A17 1.91129 0.00001 0.00000 0.00015 0.00015 1.91144 A18 1.91285 -0.00001 0.00000 -0.00006 -0.00006 1.91279 A19 1.89399 0.00000 0.00000 0.00002 0.00002 1.89401 A20 1.90172 0.00001 0.00000 0.00005 0.00005 1.90177 A21 2.00238 -0.00001 0.00000 -0.00006 -0.00006 2.00232 A22 1.84890 0.00000 0.00000 0.00004 0.00004 1.84894 A23 1.89689 0.00001 0.00000 0.00002 0.00002 1.89691 A24 1.91369 -0.00001 0.00000 -0.00006 -0.00006 1.91363 A25 2.00241 -0.00001 0.00000 -0.00006 -0.00006 2.00235 A26 1.90170 0.00001 0.00000 0.00005 0.00005 1.90175 A27 1.89400 0.00000 0.00000 0.00002 0.00002 1.89402 A28 1.91368 -0.00001 0.00000 -0.00006 -0.00006 1.91363 A29 1.89688 0.00000 0.00000 0.00002 0.00002 1.89690 A30 1.84890 0.00000 0.00000 0.00004 0.00004 1.84894 D1 -1.75180 0.00001 0.00000 0.00025 0.00025 -1.75155 D2 1.38619 0.00000 0.00000 -0.00010 -0.00010 1.38609 D3 0.27708 0.00000 0.00000 0.00025 0.00025 0.27733 D4 -2.86812 0.00000 0.00000 -0.00010 -0.00010 -2.86822 D5 2.41992 0.00000 0.00000 0.00015 0.00015 2.42007 D6 -0.72527 -0.00001 0.00000 -0.00020 -0.00020 -0.72547 D7 2.74194 0.00001 0.00000 0.00025 0.00025 2.74219 D8 0.73636 0.00000 0.00000 0.00017 0.00017 0.73653 D9 -1.41633 0.00001 0.00000 0.00025 0.00025 -1.41608 D10 0.71912 0.00000 0.00000 0.00012 0.00012 0.71924 D11 -1.28645 -0.00001 0.00000 0.00003 0.00003 -1.28641 D12 2.84404 0.00000 0.00000 0.00012 0.00012 2.84416 D13 -1.43840 0.00000 0.00000 0.00021 0.00021 -1.43819 D14 2.83922 0.00000 0.00000 0.00012 0.00012 2.83934 D15 0.68652 0.00001 0.00000 0.00020 0.00020 0.68672 D16 -3.13775 0.00001 0.00000 0.00037 0.00037 -3.13738 D17 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00005 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.13770 -0.00001 0.00000 -0.00037 -0.00037 3.13733 D20 -1.38629 0.00000 0.00000 0.00009 0.00009 -1.38619 D21 2.86806 0.00000 0.00000 0.00009 0.00009 2.86815 D22 0.72518 0.00001 0.00000 0.00020 0.00020 0.72538 D23 1.75166 -0.00001 0.00000 -0.00025 -0.00025 1.75141 D24 -0.27718 0.00000 0.00000 -0.00025 -0.00025 -0.27743 D25 -2.42005 0.00000 0.00000 -0.00015 -0.00015 -2.42020 D26 -0.68604 -0.00001 0.00000 -0.00019 -0.00019 -0.68622 D27 -2.83873 0.00000 0.00000 -0.00010 -0.00010 -2.83884 D28 1.43889 0.00000 0.00000 -0.00019 -0.00019 1.43870 D29 1.41682 -0.00001 0.00000 -0.00024 -0.00024 1.41658 D30 -0.73588 0.00000 0.00000 -0.00015 -0.00015 -0.73603 D31 -2.74144 -0.00001 0.00000 -0.00024 -0.00024 -2.74168 D32 -2.84358 0.00000 0.00000 -0.00010 -0.00010 -2.84368 D33 1.28691 0.00001 0.00000 -0.00002 -0.00002 1.28689 D34 -0.71865 0.00000 0.00000 -0.00010 -0.00010 -0.71876 D35 -0.00033 0.00000 0.00000 -0.00001 -0.00001 -0.00034 D36 2.14594 0.00000 0.00000 -0.00003 -0.00003 2.14590 D37 -2.12369 0.00000 0.00000 -0.00001 -0.00001 -2.12370 D38 2.12301 0.00000 0.00000 -0.00001 -0.00001 2.12300 D39 -2.01391 0.00000 0.00000 -0.00003 -0.00003 -2.01394 D40 -0.00035 0.00000 0.00000 -0.00001 -0.00001 -0.00037 D41 -2.14661 0.00000 0.00000 0.00001 0.00001 -2.14660 D42 -0.00034 0.00000 0.00000 -0.00001 -0.00001 -0.00035 D43 2.01321 0.00000 0.00000 0.00001 0.00001 2.01323 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000636 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-4.703795D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1109 -DE/DX = 0.0 ! ! R2 R(1,3) 1.106 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.5003 -DE/DX = 0.0 ! ! R4 R(1,11) 1.54 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0843 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3377 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0843 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5003 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1109 -DE/DX = 0.0 ! ! R10 R(8,10) 1.106 -DE/DX = 0.0001 ! ! R11 R(8,14) 1.54 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1076 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1057 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5408 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.1057 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.0111 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.662 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.5097 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.083 -DE/DX = 0.0 ! ! A5 A(3,1,11) 109.5992 -DE/DX = 0.0 ! ! A6 A(4,1,11) 111.7967 -DE/DX = 0.0 ! ! A7 A(1,4,5) 116.8872 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.8064 -DE/DX = 0.0 ! ! A9 A(5,4,6) 123.3061 -DE/DX = 0.0 ! ! A10 A(4,6,7) 123.3058 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.8074 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.8865 -DE/DX = 0.0 ! ! A13 A(6,8,9) 108.6605 -DE/DX = 0.0 ! ! A14 A(6,8,10) 111.0822 -DE/DX = 0.0 ! ! A15 A(6,8,14) 111.8008 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.0107 -DE/DX = 0.0 ! ! A17 A(9,8,14) 109.5088 -DE/DX = 0.0 ! ! A18 A(10,8,14) 109.5984 -DE/DX = 0.0 ! ! A19 A(1,11,12) 108.5178 -DE/DX = 0.0 ! ! A20 A(1,11,13) 108.9605 -DE/DX = 0.0 ! ! A21 A(1,11,14) 114.7281 -DE/DX = 0.0 ! ! A22 A(12,11,13) 105.9344 -DE/DX = 0.0 ! ! A23 A(12,11,14) 108.6838 -DE/DX = 0.0 ! ! A24 A(13,11,14) 109.6462 -DE/DX = 0.0 ! ! A25 A(8,14,11) 114.7297 -DE/DX = 0.0 ! ! A26 A(8,14,15) 108.9593 -DE/DX = 0.0 ! ! A27 A(8,14,16) 108.5182 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.6461 -DE/DX = 0.0 ! ! A29 A(11,14,16) 108.6832 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9341 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -100.3707 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 79.4229 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 15.8754 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -164.3311 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) 138.6515 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) -41.555 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) 157.1014 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 42.1906 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) -81.1497 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) 41.2028 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) -73.708 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) 162.9516 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) -82.4141 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) 162.6751 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) 39.3348 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -179.7798 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -0.0025 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -0.0002 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 179.7771 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -79.4284 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 164.3275 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) 41.5499 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 100.3629 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -15.8812 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) -138.6588 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) -39.307 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -162.6474 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 82.4425 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) 81.1776 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) -42.1627 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) -157.0729 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) -162.9253 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) 73.7344 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -41.1757 -DE/DX = 0.0 ! ! D35 D(1,11,14,8) -0.0191 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) 122.9531 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) -121.6787 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) 121.6393 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -115.3885 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.0203 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) -122.9917 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0196 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 115.3487 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414632 0.093983 0.318293 2 1 0 -1.423639 0.106897 1.429060 3 1 0 -2.474549 0.126972 0.004234 4 6 0 -0.669280 1.301131 -0.169833 5 1 0 -1.264982 2.142344 -0.506323 6 6 0 0.668376 1.301573 -0.169899 7 1 0 1.263484 2.143182 -0.506452 8 6 0 1.414596 0.094952 0.318202 9 1 0 1.423782 0.108000 1.428967 10 1 0 2.474441 0.128625 0.003968 11 6 0 -0.769979 -1.214507 -0.175637 12 1 0 -1.124614 -1.414410 -1.205729 13 1 0 -1.141577 -2.053389 0.441505 14 6 0 0.770780 -1.214062 -0.175447 15 1 0 1.142708 -2.052521 0.442075 16 1 0 1.125774 -1.414125 -1.205383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110879 0.000000 3 H 1.105959 1.770577 0.000000 4 C 1.500341 2.133474 2.160543 0.000000 5 H 2.213181 2.813170 2.405295 1.084309 0.000000 6 C 2.456731 2.891444 3.359760 1.337656 2.134936 7 H 3.471560 3.887582 4.277709 2.134933 2.528466 8 C 2.829228 3.047905 3.901929 2.456743 3.471569 9 H 3.048014 2.847421 4.150567 2.891476 3.887590 10 H 3.901908 4.150468 4.948990 3.359756 4.277703 11 C 1.540029 2.179090 2.176575 2.517659 3.409227 12 H 2.163794 3.057107 2.379536 2.941865 3.627585 13 H 2.168167 2.391999 2.592681 3.442325 4.303229 14 C 2.594376 3.022391 3.516080 2.898275 3.939450 15 H 3.341076 3.496193 4.245756 3.860662 4.928826 16 H 3.324100 3.969043 4.098839 3.415728 4.341989 6 7 8 9 10 6 C 0.000000 7 H 1.084310 0.000000 8 C 1.500340 2.213173 0.000000 9 H 2.133454 2.813096 1.110880 0.000000 10 H 2.160534 2.405283 1.105960 1.770574 0.000000 11 C 2.898199 3.939351 2.594403 3.022642 3.516038 12 H 3.415307 4.341481 3.323872 3.969090 4.098478 13 H 3.860766 4.928910 3.341346 3.496820 4.245964 14 C 2.517725 3.409312 1.540034 2.179083 2.176570 15 H 3.442303 4.303279 2.168158 2.391821 2.592846 16 H 2.942186 3.627934 2.163803 3.057037 2.379393 11 12 13 14 15 11 C 0.000000 12 H 1.107618 0.000000 13 H 1.105745 1.766907 0.000000 14 C 1.540759 2.166596 2.177661 0.000000 15 H 2.177661 2.874577 2.284285 1.105747 0.000000 16 H 2.166588 2.250388 2.874331 1.107616 1.766905 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 -1.414632 0.093985 0.318293 2 1 0 -1.423639 0.106899 1.429060 3 1 0 -2.474549 0.126976 0.004234 4 6 0 -0.669278 1.301132 -0.169833 5 1 0 -1.264979 2.142346 -0.506323 6 6 0 0.668378 1.301572 -0.169899 7 1 0 1.263487 2.143180 -0.506452 8 6 0 1.414596 0.094950 0.318202 9 1 0 1.423782 0.107998 1.428967 10 1 0 2.474441 0.128622 0.003968 11 6 0 -0.769981 -1.214506 -0.175637 12 1 0 -1.124616 -1.414408 -1.205729 13 1 0 -1.141580 -2.053387 0.441505 14 6 0 0.770778 -1.214063 -0.175447 15 1 0 1.142705 -2.052522 0.442075 16 1 0 1.125772 -1.414126 -1.205383 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088524 4.6008561 2.5802370 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RPM6|ZDO|C6H10|SR2815|26-Feb-2018| 0||# opt pm6 geom=connectivity integral=grid=ultrafine||Title Card Req uired||0,1|C,-1.414632,0.093983,0.318293|H,-1.423639,0.106897,1.42906| H,-2.474549,0.126972,0.004234|C,-0.66928,1.301131,-0.169833|H,-1.26498 2,2.142344,-0.506323|C,0.668376,1.301573,-0.169899|H,1.263484,2.143182 ,-0.506452|C,1.414596,0.094952,0.318202|H,1.423782,0.108,1.428967|H,2. 474441,0.128625,0.003968|C,-0.769979,-1.214507,-0.175637|H,-1.124614,- 1.41441,-1.205729|H,-1.141577,-2.053389,0.441505|C,0.77078,-1.214062,- 0.175447|H,1.142708,-2.052521,0.442075|H,1.125774,-1.414125,-1.205383| |Version=EM64W-G09RevD.01|State=1-A|HF=-0.0017802|RMSD=2.048e-009|RMSF =3.100e-005|Dipole=0.0000904,-0.1840195,0.0859273|PG=C01 [X(C6H10)]||@ IT IS BY EATING THE LIGHT OF A STAR THAT WE EXIST, IN THE FINAL ANALYSIS, JUST AS IT IS BY PERCEIVING THE LIGHT OF STARS THAT WE DEFINE THE WORLD AROUND US. -- GILBERT GROSVENOR Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 17:24:09 2018.