Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15212. 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 08-Mar-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\Da endo hexadiene opt.c hk 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 -1.84887 -0.72909 -0.00079 C -0.6906 -1.41622 -0.00117 C 0.6204 -0.74373 0.00009 C 0.6204 0.74373 -0.00009 C -0.6906 1.41622 0.00117 C -1.84887 0.72909 0.00078 H -2.81616 -1.22868 -0.0016 H -0.67505 -2.50614 -0.0023 H -0.67505 2.50614 0.00233 H -2.81616 1.22868 0.00158 C 1.75047 1.47049 -0.00154 H 1.76246 2.54992 -0.00168 H 2.74031 1.03861 -0.00275 C 1.75047 -1.47049 0.00154 H 2.74031 -1.03861 0.00273 H 1.76247 -2.54992 0.00167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 estimate D2E/DX2 ! ! R2 R(1,6) 1.4582 estimate D2E/DX2 ! ! R3 R(1,7) 1.0887 estimate D2E/DX2 ! ! R4 R(2,3) 1.4734 estimate D2E/DX2 ! ! R5 R(2,8) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4875 estimate D2E/DX2 ! ! R7 R(3,14) 1.3436 estimate D2E/DX2 ! ! R8 R(4,5) 1.4734 estimate D2E/DX2 ! ! R9 R(4,11) 1.3436 estimate D2E/DX2 ! ! R10 R(5,6) 1.3468 estimate D2E/DX2 ! ! R11 R(5,9) 1.09 estimate D2E/DX2 ! ! R12 R(6,10) 1.0887 estimate D2E/DX2 ! ! R13 R(11,12) 1.0795 estimate D2E/DX2 ! ! R14 R(11,13) 1.08 estimate D2E/DX2 ! ! R15 R(14,15) 1.08 estimate D2E/DX2 ! ! R16 R(14,16) 1.0795 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6781 estimate D2E/DX2 ! ! A2 A(2,1,7) 122.0066 estimate D2E/DX2 ! ! A3 A(6,1,7) 117.3154 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.1656 estimate D2E/DX2 ! ! A5 A(1,2,8) 121.4953 estimate D2E/DX2 ! ! A6 A(3,2,8) 116.3391 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.1563 estimate D2E/DX2 ! ! A8 A(2,3,14) 120.0983 estimate D2E/DX2 ! ! A9 A(4,3,14) 122.7454 estimate D2E/DX2 ! ! A10 A(3,4,5) 117.1562 estimate D2E/DX2 ! ! A11 A(3,4,11) 122.7454 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.0983 estimate D2E/DX2 ! ! A13 A(4,5,6) 122.1657 estimate D2E/DX2 ! ! A14 A(4,5,9) 116.3391 estimate D2E/DX2 ! ! A15 A(6,5,9) 121.4952 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.678 estimate D2E/DX2 ! ! A17 A(1,6,10) 117.3154 estimate D2E/DX2 ! ! A18 A(5,6,10) 122.0066 estimate D2E/DX2 ! ! A19 A(4,11,12) 123.3818 estimate D2E/DX2 ! ! A20 A(4,11,13) 123.6825 estimate D2E/DX2 ! ! A21 A(12,11,13) 112.9357 estimate D2E/DX2 ! ! A22 A(3,14,15) 123.6827 estimate D2E/DX2 ! ! A23 A(3,14,16) 123.3821 estimate D2E/DX2 ! ! A24 A(15,14,16) 112.9352 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0062 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9983 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9927 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0006 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0345 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.9663 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9666 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 0.0326 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0829 estimate D2E/DX2 ! ! D10 D(1,2,3,14) 179.9074 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 179.9246 estimate D2E/DX2 ! ! D12 D(8,2,3,14) -0.0851 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.1173 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -179.8722 estimate D2E/DX2 ! ! D15 D(14,3,4,5) -179.8726 estimate D2E/DX2 ! ! D16 D(14,3,4,11) 0.1378 estimate D2E/DX2 ! ! D17 D(2,3,14,15) -179.9857 estimate D2E/DX2 ! ! D18 D(2,3,14,16) 0.011 estimate D2E/DX2 ! ! D19 D(4,3,14,15) 0.004 estimate D2E/DX2 ! ! D20 D(4,3,14,16) -179.9993 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -0.0837 estimate D2E/DX2 ! ! D22 D(3,4,5,9) 179.9236 estimate D2E/DX2 ! ! D23 D(11,4,5,6) 179.9061 estimate D2E/DX2 ! ! D24 D(11,4,5,9) -0.0865 estimate D2E/DX2 ! ! D25 D(3,4,11,12) -179.9997 estimate D2E/DX2 ! ! D26 D(3,4,11,13) 0.004 estimate D2E/DX2 ! ! D27 D(5,4,11,12) 0.011 estimate D2E/DX2 ! ! D28 D(5,4,11,13) -179.9853 estimate D2E/DX2 ! ! D29 D(4,5,6,1) 0.0071 estimate D2E/DX2 ! ! D30 D(4,5,6,10) -179.992 estimate D2E/DX2 ! ! D31 D(9,5,6,1) 179.9993 estimate D2E/DX2 ! ! D32 D(9,5,6,10) 0.0003 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848865 -0.729093 -0.000785 2 6 0 -0.690595 -1.416223 -0.001165 3 6 0 0.620398 -0.743727 0.000094 4 6 0 0.620397 0.743728 -0.000088 5 6 0 -0.690596 1.416221 0.001173 6 6 0 -1.848866 0.729091 0.000778 7 1 0 -2.816158 -1.228679 -0.001600 8 1 0 -0.675047 -2.506143 -0.002301 9 1 0 -0.675050 2.506142 0.002326 10 1 0 -2.816159 1.228677 0.001584 11 6 0 1.750468 1.470488 -0.001541 12 1 0 1.762457 2.549921 -0.001683 13 1 0 2.740309 1.038611 -0.002745 14 6 0 1.750470 -1.470485 0.001537 15 1 0 2.740313 -1.038610 0.002733 16 1 0 1.762467 -2.549919 0.001672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346751 0.000000 3 C 2.469307 1.473416 0.000000 4 C 2.875145 2.526676 1.487455 0.000000 5 C 2.438024 2.832445 2.526674 1.473415 0.000000 6 C 1.458185 2.438025 2.875145 2.469307 1.346751 7 H 1.088688 2.133821 3.470605 3.962361 3.393157 8 H 2.129732 1.090031 2.187303 3.498548 3.922396 9 H 3.441598 3.922397 3.498548 2.187302 1.090032 10 H 2.183696 3.393159 3.962361 3.470604 2.133821 11 C 4.218217 3.780461 2.485922 1.343593 2.441669 12 H 4.877866 4.663450 3.486032 2.136969 2.702361 13 H 4.917855 4.218686 2.769614 2.140325 3.451625 14 C 3.674899 2.441670 1.343593 2.485922 3.780460 15 H 4.599605 3.451628 2.140328 2.769617 4.218689 16 H 4.044395 2.702367 2.136973 3.486035 4.663452 6 7 8 9 10 6 C 0.000000 7 H 2.183695 0.000000 8 H 3.441598 2.493245 0.000000 9 H 2.129732 4.305026 5.012287 0.000000 10 H 1.088688 2.457358 4.305027 2.493244 0.000000 11 C 3.674899 5.304675 4.657974 2.637372 4.573026 12 H 4.044389 5.936458 5.612950 2.437903 4.765440 13 H 4.599602 6.001244 4.922391 3.717304 5.559719 14 C 4.218217 4.573026 2.637373 4.657973 5.304675 15 H 4.917859 5.559723 3.717306 4.922395 6.001248 16 H 4.877872 4.765448 2.437910 5.612953 5.936464 11 12 13 14 15 11 C 0.000000 12 H 1.079500 0.000000 13 H 1.079956 1.800070 0.000000 14 C 2.940975 4.020425 2.697288 0.000000 15 H 2.697292 3.719379 2.077228 1.079957 0.000000 16 H 4.020426 5.099841 3.719374 1.079501 1.800066 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.848865 -0.729093 0.000785 2 6 0 0.690595 -1.416223 0.001165 3 6 0 -0.620398 -0.743727 -0.000094 4 6 0 -0.620397 0.743728 0.000088 5 6 0 0.690596 1.416221 -0.001173 6 6 0 1.848866 0.729091 -0.000778 7 1 0 2.816158 -1.228679 0.001600 8 1 0 0.675047 -2.506143 0.002301 9 1 0 0.675050 2.506142 -0.002326 10 1 0 2.816159 1.228677 -0.001584 11 6 0 -1.750468 1.470488 0.001541 12 1 0 -1.762457 2.549921 0.001683 13 1 0 -2.740309 1.038611 0.002745 14 6 0 -1.750470 -1.470485 -0.001537 15 1 0 -2.740313 -1.038610 -0.002733 16 1 0 -1.762467 -2.549919 -0.001672 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179822 2.3558037 1.3601061 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6670974797 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872904797662E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 1.0035 ********************************************************************** 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) (A) (A) (A) Virtual (A) (A) (A) (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 -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83293 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39492 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22227 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138147 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169428 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937887 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937888 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169428 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138147 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853872 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849264 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849264 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853872 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366009 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843597 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.841795 0.000000 0.000000 0.000000 14 C 0.000000 4.366010 0.000000 0.000000 15 H 0.000000 0.000000 0.841795 0.000000 16 H 0.000000 0.000000 0.000000 0.843597 Mulliken charges: 1 1 C -0.138147 2 C -0.169428 3 C 0.062113 4 C 0.062112 5 C -0.169428 6 C -0.138147 7 H 0.146128 8 H 0.150736 9 H 0.150736 10 H 0.146128 11 C -0.366009 12 H 0.156403 13 H 0.158205 14 C -0.366010 15 H 0.158205 16 H 0.156403 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007981 2 C -0.018692 3 C 0.062113 4 C 0.062112 5 C -0.018692 6 C 0.007981 11 C -0.051401 14 C -0.051402 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2468 Y= 0.0000 Z= 0.0000 Tot= 0.2468 N-N= 1.866670974797D+02 E-N=-3.231312106661D+02 KE=-2.480823745043D+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 0.000000160 -0.000000905 -0.000000117 2 6 -0.000001574 0.000000085 0.000000088 3 6 0.000002144 -0.000002117 0.000000175 4 6 0.000002485 0.000001428 -0.000000240 5 6 -0.000002379 0.000001017 0.000000220 6 6 0.000000431 0.000000751 0.000000022 7 1 0.000000068 0.000000263 -0.000000216 8 1 0.000000164 -0.000000067 0.000000037 9 1 0.000000189 -0.000000301 -0.000000400 10 1 0.000000077 -0.000000361 0.000000373 11 6 -0.000001073 -0.000001700 -0.000000331 12 1 0.000000193 -0.000000104 0.000000233 13 1 0.000000159 -0.000000121 0.000000196 14 6 -0.000000044 0.000001001 0.000000019 15 1 -0.000000511 0.000000455 -0.000000023 16 1 -0.000000491 0.000000675 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002485 RMS 0.000000859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002033 RMS 0.000000614 Search for a local minimum. Step number 1 out of a maximum of 82 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 --- 0.01034 0.01453 0.01590 0.01769 0.01850 Eigenvalues --- 0.01997 0.02075 0.02182 0.02433 0.02835 Eigenvalues --- 0.02835 0.02835 0.02835 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22430 0.24445 0.25000 Eigenvalues --- 0.25000 0.32862 0.34043 0.34809 0.34809 Eigenvalues --- 0.34965 0.34965 0.35062 0.36000 0.36000 Eigenvalues --- 0.36055 0.36055 0.36624 0.53127 0.54837 Eigenvalues --- 0.56407 0.56407 RFO step: Lambda= 0.00000000D+00 EMin= 1.03410383D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R2 2.75557 0.00000 0.00000 0.00000 0.00000 2.75557 R3 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R4 2.78435 0.00000 0.00000 0.00000 0.00000 2.78436 R5 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R6 2.81088 0.00000 0.00000 0.00000 0.00000 2.81088 R7 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R8 2.78435 0.00000 0.00000 0.00001 0.00001 2.78436 R9 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R10 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R11 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R15 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R16 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 A1 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A2 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A3 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A4 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A5 2.12049 0.00000 0.00000 0.00000 0.00000 2.12049 A6 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A7 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A8 2.09611 0.00000 0.00000 0.00001 0.00001 2.09612 A9 2.14231 0.00000 0.00000 -0.00001 -0.00001 2.14230 A10 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A11 2.14231 0.00000 0.00000 -0.00001 -0.00001 2.14230 A12 2.09611 0.00000 0.00000 0.00001 0.00001 2.09612 A13 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A14 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A15 2.12049 0.00000 0.00000 0.00000 0.00000 2.12049 A16 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A17 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A18 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A19 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A20 2.15867 0.00000 0.00000 0.00000 0.00000 2.15866 A21 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A22 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A23 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A24 1.97109 0.00000 0.00000 0.00000 0.00000 1.97110 D1 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D2 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D3 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14147 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 0.00060 0.00000 0.00000 0.00001 0.00001 0.00061 D6 -3.14101 0.00000 0.00000 0.00001 0.00001 -3.14100 D7 -3.14101 0.00000 0.00000 0.00001 0.00001 -3.14100 D8 0.00057 0.00000 0.00000 0.00001 0.00001 0.00058 D9 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D10 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D11 3.14028 0.00000 0.00000 0.00000 0.00000 3.14027 D12 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D13 0.00205 0.00000 0.00000 0.00000 0.00000 0.00205 D14 -3.13936 0.00000 0.00000 -0.00001 -0.00001 -3.13937 D15 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13937 D16 0.00241 0.00000 0.00000 -0.00001 -0.00001 0.00240 D17 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D18 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D19 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D20 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D21 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D22 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D23 3.13995 0.00000 0.00000 0.00001 0.00001 3.13996 D24 -0.00151 0.00000 0.00000 0.00001 0.00001 -0.00150 D25 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D26 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D27 0.00019 0.00000 0.00000 0.00000 0.00000 0.00020 D28 -3.14134 0.00000 0.00000 -0.00001 -0.00001 -3.14135 D29 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00012 D30 -3.14145 0.00000 0.00000 -0.00001 -0.00001 -3.14146 D31 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D32 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-5.571636D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4582 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,8) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4875 -DE/DX = 0.0 ! ! R7 R(3,14) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3436 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,9) 1.09 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0795 -DE/DX = 0.0 ! ! R14 R(11,13) 1.08 -DE/DX = 0.0 ! ! R15 R(14,15) 1.08 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6781 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.0066 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.3154 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1656 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.4953 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.3391 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1563 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.0983 -DE/DX = 0.0 ! ! A9 A(4,3,14) 122.7454 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1562 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7454 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.0983 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1657 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.3391 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.4952 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.678 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.3154 -DE/DX = 0.0 ! ! A18 A(5,6,10) 122.0066 -DE/DX = 0.0 ! ! A19 A(4,11,12) 123.3818 -DE/DX = 0.0 ! ! A20 A(4,11,13) 123.6825 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.9357 -DE/DX = 0.0 ! ! A22 A(3,14,15) 123.6827 -DE/DX = 0.0 ! ! A23 A(3,14,16) 123.3821 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.9352 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0062 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9983 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9927 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0006 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0345 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.9663 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9666 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0326 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0829 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 179.9074 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.9246 -DE/DX = 0.0 ! ! D12 D(8,2,3,14) -0.0851 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.1173 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -179.8722 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) -179.8726 -DE/DX = 0.0 ! ! D16 D(14,3,4,11) 0.1378 -DE/DX = 0.0 ! ! D17 D(2,3,14,15) -179.9857 -DE/DX = 0.0 ! ! D18 D(2,3,14,16) 0.011 -DE/DX = 0.0 ! ! D19 D(4,3,14,15) 0.004 -DE/DX = 0.0 ! ! D20 D(4,3,14,16) -179.9993 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.0837 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) 179.9236 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 179.9061 -DE/DX = 0.0 ! ! D24 D(11,4,5,9) -0.0865 -DE/DX = 0.0 ! ! D25 D(3,4,11,12) -179.9997 -DE/DX = 0.0 ! ! D26 D(3,4,11,13) 0.004 -DE/DX = 0.0 ! ! D27 D(5,4,11,12) 0.011 -DE/DX = 0.0 ! ! D28 D(5,4,11,13) -179.9853 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.0071 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) -179.992 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) 179.9993 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) 0.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848865 -0.729093 -0.000785 2 6 0 -0.690595 -1.416223 -0.001165 3 6 0 0.620398 -0.743727 0.000094 4 6 0 0.620397 0.743728 -0.000088 5 6 0 -0.690596 1.416221 0.001173 6 6 0 -1.848866 0.729091 0.000778 7 1 0 -2.816158 -1.228679 -0.001600 8 1 0 -0.675047 -2.506143 -0.002301 9 1 0 -0.675050 2.506142 0.002326 10 1 0 -2.816159 1.228677 0.001584 11 6 0 1.750468 1.470488 -0.001541 12 1 0 1.762457 2.549921 -0.001683 13 1 0 2.740309 1.038611 -0.002745 14 6 0 1.750470 -1.470485 0.001537 15 1 0 2.740313 -1.038610 0.002733 16 1 0 1.762467 -2.549919 0.001672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346751 0.000000 3 C 2.469307 1.473416 0.000000 4 C 2.875145 2.526676 1.487455 0.000000 5 C 2.438024 2.832445 2.526674 1.473415 0.000000 6 C 1.458185 2.438025 2.875145 2.469307 1.346751 7 H 1.088688 2.133821 3.470605 3.962361 3.393157 8 H 2.129732 1.090031 2.187303 3.498548 3.922396 9 H 3.441598 3.922397 3.498548 2.187302 1.090032 10 H 2.183696 3.393159 3.962361 3.470604 2.133821 11 C 4.218217 3.780461 2.485922 1.343593 2.441669 12 H 4.877866 4.663450 3.486032 2.136969 2.702361 13 H 4.917855 4.218686 2.769614 2.140325 3.451625 14 C 3.674899 2.441670 1.343593 2.485922 3.780460 15 H 4.599605 3.451628 2.140328 2.769617 4.218689 16 H 4.044395 2.702367 2.136973 3.486035 4.663452 6 7 8 9 10 6 C 0.000000 7 H 2.183695 0.000000 8 H 3.441598 2.493245 0.000000 9 H 2.129732 4.305026 5.012287 0.000000 10 H 1.088688 2.457358 4.305027 2.493244 0.000000 11 C 3.674899 5.304675 4.657974 2.637372 4.573026 12 H 4.044389 5.936458 5.612950 2.437903 4.765440 13 H 4.599602 6.001244 4.922391 3.717304 5.559719 14 C 4.218217 4.573026 2.637373 4.657973 5.304675 15 H 4.917859 5.559723 3.717306 4.922395 6.001248 16 H 4.877872 4.765448 2.437910 5.612953 5.936464 11 12 13 14 15 11 C 0.000000 12 H 1.079500 0.000000 13 H 1.079956 1.800070 0.000000 14 C 2.940975 4.020425 2.697288 0.000000 15 H 2.697292 3.719379 2.077228 1.079957 0.000000 16 H 4.020426 5.099841 3.719374 1.079501 1.800066 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.848865 -0.729093 0.000785 2 6 0 0.690595 -1.416223 0.001165 3 6 0 -0.620398 -0.743727 -0.000094 4 6 0 -0.620397 0.743728 0.000088 5 6 0 0.690596 1.416221 -0.001173 6 6 0 1.848866 0.729091 -0.000778 7 1 0 2.816158 -1.228679 0.001600 8 1 0 0.675047 -2.506143 0.002301 9 1 0 0.675050 2.506142 -0.002326 10 1 0 2.816159 1.228677 -0.001584 11 6 0 -1.750468 1.470488 0.001541 12 1 0 -1.762457 2.549921 0.001683 13 1 0 -2.740309 1.038611 0.002745 14 6 0 -1.750470 -1.470485 -0.001537 15 1 0 -2.740313 -1.038610 -0.002733 16 1 0 -1.762467 -2.549919 -0.001672 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179822 2.3558037 1.3601061 1|1| IMPERIAL COLLEGE-CHWS-125|FOpt|RPM6|ZDO|C8H8|YTL14|08-Mar-2017|0| |# opt pm6 geom=connectivity integral=grid=ultrafine||Title Card Requi red||0,1|C,-1.848865,-0.729093,-0.000785|C,-0.690595,-1.416223,-0.0011 65|C,0.620398,-0.743727,0.000094|C,0.620397,0.743728,-0.000088|C,-0.69 0596,1.416221,0.001173|C,-1.848866,0.729091,0.000778|H,-2.816158,-1.22 8679,-0.0016|H,-0.675047,-2.506143,-0.002301|H,-0.67505,2.506142,0.002 326|H,-2.816159,1.228677,0.001584|C,1.750468,1.470488,-0.001541|H,1.76 2457,2.549921,-0.001683|H,2.740309,1.038611,-0.002745|C,1.75047,-1.470 485,0.001537|H,2.740313,-1.03861,0.002733|H,1.762467,-2.549919,0.00167 2||Version=EM64W-G09RevD.01|State=1-A|HF=0.0872905|RMSD=5.700e-009|RMS F=8.593e-007|Dipole=-0.0971137,-0.0000008,-0.0000021|PG=C01 [X(C8H8)]| |@ Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 13:43:47 2017.