Entering Link 1 = C:\G09W\l1.exe PID= 5552. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 04-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\ecm10\Desktop\3rd year BEARPARK complabs\Diels Alder\cyclo hexadiene AM1 opt.chk --------------------------- # opt am1 geom=connectivity --------------------------- 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=700000,71=1/1,2,3; 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=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=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=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- cyclohexadiene AM1 opt ---------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.27135 0.73686 -0.00009 C 0.14707 1.42555 -0.00008 C -1.22604 0.7819 0.00021 C -1.22601 -0.78195 -0.0002 C 0.14712 -1.42554 0.00005 C 1.27137 -0.73682 0.00011 H 2.22031 1.23728 -0.00022 H 0.16361 2.49967 -0.00019 H -1.76902 1.14148 0.86888 H -1.76953 -1.14197 0.86794 H 0.1637 -2.49967 0.00012 H 2.22036 -1.2372 0.00025 H -1.76901 -1.14156 -0.86884 H -1.76961 1.14192 -0.8679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3184 estimate D2E/DX2 ! ! R2 R(1,6) 1.4737 estimate D2E/DX2 ! ! R3 R(1,7) 1.0728 estimate D2E/DX2 ! ! R4 R(2,3) 1.5165 estimate D2E/DX2 ! ! R5 R(2,8) 1.0742 estimate D2E/DX2 ! ! R6 R(3,4) 1.5638 estimate D2E/DX2 ! ! R7 R(3,9) 1.0857 estimate D2E/DX2 ! ! R8 R(3,14) 1.0857 estimate D2E/DX2 ! ! R9 R(4,5) 1.5165 estimate D2E/DX2 ! ! R10 R(4,10) 1.0857 estimate D2E/DX2 ! ! R11 R(4,13) 1.0857 estimate D2E/DX2 ! ! R12 R(5,6) 1.3184 estimate D2E/DX2 ! ! R13 R(5,11) 1.0742 estimate D2E/DX2 ! ! R14 R(6,12) 1.0728 estimate D2E/DX2 ! ! A1 A(2,1,6) 121.4909 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.706 estimate D2E/DX2 ! ! A3 A(6,1,7) 117.8031 estimate D2E/DX2 ! ! A4 A(1,2,3) 123.3951 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.6076 estimate D2E/DX2 ! ! A6 A(3,2,8) 115.9974 estimate D2E/DX2 ! ! A7 A(2,3,4) 115.114 estimate D2E/DX2 ! ! A8 A(2,3,9) 108.2053 estimate D2E/DX2 ! ! A9 A(2,3,14) 108.2066 estimate D2E/DX2 ! ! A10 A(4,3,9) 109.3549 estimate D2E/DX2 ! ! A11 A(4,3,14) 109.354 estimate D2E/DX2 ! ! A12 A(9,3,14) 106.2329 estimate D2E/DX2 ! ! A13 A(3,4,5) 115.1139 estimate D2E/DX2 ! ! A14 A(3,4,10) 109.3534 estimate D2E/DX2 ! ! A15 A(3,4,13) 109.3556 estimate D2E/DX2 ! ! A16 A(5,4,10) 108.2062 estimate D2E/DX2 ! ! A17 A(5,4,13) 108.2055 estimate D2E/DX2 ! ! A18 A(10,4,13) 106.233 estimate D2E/DX2 ! ! A19 A(4,5,6) 123.395 estimate D2E/DX2 ! ! A20 A(4,5,11) 115.9973 estimate D2E/DX2 ! ! A21 A(6,5,11) 120.6077 estimate D2E/DX2 ! ! A22 A(1,6,5) 121.491 estimate D2E/DX2 ! ! A23 A(1,6,12) 117.8031 estimate D2E/DX2 ! ! A24 A(5,6,12) 120.7059 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0028 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9977 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.995 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0001 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0131 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9898 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.989 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.008 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0277 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 122.6196 estimate D2E/DX2 ! ! D11 D(1,2,3,14) -122.6748 estimate D2E/DX2 ! ! D12 D(8,2,3,4) 179.9772 estimate D2E/DX2 ! ! D13 D(8,2,3,9) -57.3755 estimate D2E/DX2 ! ! D14 D(8,2,3,14) 57.3301 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.0365 estimate D2E/DX2 ! ! D16 D(2,3,4,10) 122.0663 estimate D2E/DX2 ! ! D17 D(2,3,4,13) -121.9942 estimate D2E/DX2 ! ! D18 D(9,3,4,5) -121.9934 estimate D2E/DX2 ! ! D19 D(9,3,4,10) 0.0364 estimate D2E/DX2 ! ! D20 D(9,3,4,13) 115.9759 estimate D2E/DX2 ! ! D21 D(14,3,4,5) 122.0673 estimate D2E/DX2 ! ! D22 D(14,3,4,10) -115.9028 estimate D2E/DX2 ! ! D23 D(14,3,4,13) 0.0367 estimate D2E/DX2 ! ! D24 D(3,4,5,6) -0.0246 estimate D2E/DX2 ! ! D25 D(3,4,5,11) 179.9794 estimate D2E/DX2 ! ! D26 D(10,4,5,6) -122.6706 estimate D2E/DX2 ! ! D27 D(10,4,5,11) 57.3333 estimate D2E/DX2 ! ! D28 D(13,4,5,6) 122.6238 estimate D2E/DX2 ! ! D29 D(13,4,5,11) -57.3723 estimate D2E/DX2 ! ! D30 D(4,5,6,1) -0.0006 estimate D2E/DX2 ! ! D31 D(4,5,6,12) -179.9975 estimate D2E/DX2 ! ! D32 D(11,5,6,1) 179.9953 estimate D2E/DX2 ! ! D33 D(11,5,6,12) -0.0016 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271348 0.736861 -0.000094 2 6 0 0.147068 1.425549 -0.000076 3 6 0 -1.226036 0.781902 0.000208 4 6 0 -1.226009 -0.781945 -0.000201 5 6 0 0.147120 -1.425544 0.000052 6 6 0 1.271374 -0.736816 0.000105 7 1 0 2.220314 1.237281 -0.000220 8 1 0 0.163611 2.499671 -0.000185 9 1 0 -1.769019 1.141481 0.868875 10 1 0 -1.769534 -1.141969 0.867936 11 1 0 0.163700 -2.499665 0.000124 12 1 0 2.220358 -1.237202 0.000247 13 1 0 -1.769008 -1.141555 -0.868844 14 1 0 -1.769606 1.141917 -0.867904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318445 0.000000 3 C 2.497790 1.516475 0.000000 4 C 2.922938 2.599687 1.563847 0.000000 5 C 2.437188 2.851093 2.599688 1.516477 0.000000 6 C 1.473677 2.437188 2.922937 2.497791 1.318444 7 H 1.072826 2.081777 3.476305 3.994298 3.374725 8 H 2.081966 1.074249 2.209491 3.563713 3.925250 9 H 3.187892 2.123007 1.085684 2.179385 3.319045 10 H 3.678375 3.319481 2.179363 1.085679 2.123017 11 H 3.420816 3.925249 3.563713 2.209492 1.074249 12 H 2.190330 3.374726 3.994298 3.476306 2.081775 13 H 3.677899 3.319055 2.179394 1.085683 2.123011 14 H 3.188192 2.123019 1.085678 2.179369 3.319494 6 7 8 9 10 6 C 0.000000 7 H 2.190330 0.000000 8 H 3.420817 2.413225 0.000000 9 H 3.677873 4.084028 2.516943 0.000000 10 H 3.188166 4.725824 4.213339 2.283450 0.000000 11 H 2.081965 4.265493 4.999336 4.212846 2.516710 12 H 1.072827 2.474483 4.265493 4.725228 4.084261 13 H 3.187916 4.725257 4.212851 2.869132 1.736780 14 H 3.678401 4.084291 2.516696 1.736779 2.868671 11 12 13 14 11 H 0.000000 12 H 2.413225 0.000000 13 H 2.516928 4.084055 0.000000 14 H 4.213344 4.725855 2.283472 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.271351 0.736855 -0.000094 2 6 0 0.147075 1.425548 -0.000076 3 6 0 -1.226032 0.781908 0.000208 4 6 0 -1.226013 -0.781939 -0.000201 5 6 0 0.147113 -1.425545 0.000052 6 6 0 1.271370 -0.736822 0.000105 7 1 0 2.220320 1.237271 -0.000220 8 1 0 0.163623 2.499670 -0.000185 9 1 0 -1.769014 1.141489 0.868875 10 1 0 -1.769539 -1.141961 0.867936 11 1 0 0.163688 -2.499666 0.000124 12 1 0 2.220352 -1.237212 0.000247 13 1 0 -1.769013 -1.141547 -0.868844 14 1 0 -1.769601 1.141925 -0.867904 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0310799 5.0051420 2.5871320 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5106299892 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (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) The electronic state of the initial guess is 1-A. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.385685489399E-01 A.U. after 11 cycles Convg = 0.5013D-08 -V/T = 1.0019 ********************************************************************** 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) Virtual (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 -- -1.41389 -1.17194 -1.15944 -0.89372 -0.83157 Alpha occ. eigenvalues -- -0.64137 -0.62072 -0.57393 -0.54692 -0.51989 Alpha occ. eigenvalues -- -0.48773 -0.46508 -0.43272 -0.42473 -0.41979 Alpha occ. eigenvalues -- -0.33079 Alpha virt. eigenvalues -- 0.02197 0.08414 0.13891 0.14031 0.15454 Alpha virt. eigenvalues -- 0.15545 0.16010 0.16775 0.18011 0.18387 Alpha virt. eigenvalues -- 0.18541 0.19187 0.19381 0.21452 0.21662 Alpha virt. eigenvalues -- 0.22651 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.135484 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153193 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.124433 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124433 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153194 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.135484 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.876323 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.879380 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.915591 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.915595 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.879380 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876323 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.915591 0.000000 14 H 0.000000 0.915595 Mulliken atomic charges: 1 1 C -0.135484 2 C -0.153193 3 C -0.124433 4 C -0.124433 5 C -0.153194 6 C -0.135484 7 H 0.123677 8 H 0.120620 9 H 0.084409 10 H 0.084405 11 H 0.120620 12 H 0.123677 13 H 0.084409 14 H 0.084405 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011808 2 C -0.032573 3 C 0.044381 4 C 0.044381 5 C -0.032573 6 C -0.011808 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4239 Y= 0.0000 Z= 0.0000 Tot= 0.4239 N-N= 1.315106299892D+02 E-N=-2.208303694921D+02 KE=-2.024534844122D+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 0.009127322 -0.041813048 0.000008992 2 6 -0.046132513 -0.015065060 0.000008999 3 6 0.042628635 -0.027458812 -0.000021799 4 6 0.042629228 0.027459750 0.000020246 5 6 -0.046135772 0.015063301 -0.000007514 6 6 0.009127414 0.041814267 -0.000008673 7 1 0.019927900 0.006109586 -0.000003880 8 1 -0.003860461 0.019318396 -0.000003031 9 1 -0.010836138 0.006065986 0.021966936 10 1 -0.010853235 -0.006078183 0.021958281 11 1 -0.003859761 -0.019318813 0.000002727 12 1 0.019928187 -0.006108862 0.000003657 13 1 -0.010836757 -0.006065912 -0.021966791 14 1 -0.010854050 0.006077404 -0.021958151 ------------------------------------------------------------------- Cartesian Forces: Max 0.046135772 RMS 0.020533884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031812899 RMS 0.011016485 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00369 0.01172 0.01390 0.01651 0.02081 Eigenvalues --- 0.02105 0.02509 0.03476 0.03593 0.05336 Eigenvalues --- 0.05631 0.09762 0.09771 0.09932 0.12441 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21982 Eigenvalues --- 0.21997 0.22000 0.26209 0.29844 0.30508 Eigenvalues --- 0.34587 0.35316 0.35316 0.35317 0.35317 Eigenvalues --- 0.36698 0.36698 0.36875 0.36875 0.59212 Eigenvalues --- 0.61151 RFO step: Lambda=-2.21880983D-02 EMin= 3.69305929D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03536357 RMS(Int)= 0.00049879 Iteration 2 RMS(Cart)= 0.00061571 RMS(Int)= 0.00002222 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00002222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49150 0.03181 0.00000 0.05014 0.05014 2.54164 R2 2.78485 -0.02224 0.00000 -0.05645 -0.05645 2.72840 R3 2.02735 0.02048 0.00000 0.05238 0.05238 2.07973 R4 2.86572 -0.02287 0.00000 -0.07081 -0.07081 2.79491 R5 2.03004 0.01926 0.00000 0.04948 0.04948 2.07952 R6 2.95524 -0.02453 0.00000 -0.08906 -0.08906 2.86618 R7 2.05165 0.02500 0.00000 0.06662 0.06662 2.11826 R8 2.05163 0.02501 0.00000 0.06662 0.06662 2.11826 R9 2.86573 -0.02287 0.00000 -0.07082 -0.07082 2.79491 R10 2.05164 0.02501 0.00000 0.06662 0.06662 2.11826 R11 2.05164 0.02500 0.00000 0.06662 0.06662 2.11826 R12 2.49150 0.03181 0.00000 0.05014 0.05015 2.54164 R13 2.03004 0.01926 0.00000 0.04948 0.04948 2.07952 R14 2.02735 0.02048 0.00000 0.05238 0.05238 2.07973 A1 2.12042 -0.00600 0.00000 -0.01699 -0.01700 2.10342 A2 2.10672 0.00694 0.00000 0.03014 0.03015 2.13687 A3 2.05605 -0.00095 0.00000 -0.01316 -0.01315 2.04290 A4 2.15365 0.00032 0.00000 0.00294 0.00292 2.15657 A5 2.10500 0.00406 0.00000 0.02169 0.02170 2.12670 A6 2.02454 -0.00438 0.00000 -0.02463 -0.02462 1.99991 A7 2.00912 0.00568 0.00000 0.01405 0.01408 2.02320 A8 1.88854 -0.00145 0.00000 -0.00330 -0.00324 1.88530 A9 1.88856 -0.00145 0.00000 -0.00329 -0.00324 1.88533 A10 1.90860 -0.00284 0.00000 -0.01456 -0.01455 1.89405 A11 1.90859 -0.00284 0.00000 -0.01456 -0.01456 1.89403 A12 1.85411 0.00280 0.00000 0.02302 0.02297 1.87708 A13 2.00912 0.00568 0.00000 0.01405 0.01408 2.02320 A14 1.90858 -0.00284 0.00000 -0.01456 -0.01455 1.89402 A15 1.90861 -0.00284 0.00000 -0.01456 -0.01456 1.89406 A16 1.88855 -0.00145 0.00000 -0.00329 -0.00323 1.88532 A17 1.88854 -0.00145 0.00000 -0.00330 -0.00324 1.88530 A18 1.85412 0.00280 0.00000 0.02302 0.02297 1.87708 A19 2.15365 0.00032 0.00000 0.00294 0.00292 2.15657 A20 2.02453 -0.00438 0.00000 -0.02463 -0.02462 1.99991 A21 2.10500 0.00406 0.00000 0.02169 0.02170 2.12670 A22 2.12042 -0.00600 0.00000 -0.01699 -0.01700 2.10342 A23 2.05605 -0.00095 0.00000 -0.01316 -0.01315 2.04290 A24 2.10672 0.00694 0.00000 0.03014 0.03015 2.13687 D1 0.00005 0.00000 0.00000 0.00001 0.00001 0.00006 D2 3.14155 0.00000 0.00000 0.00003 0.00003 3.14158 D3 -3.14151 0.00000 0.00000 -0.00002 -0.00002 -3.14153 D4 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D5 0.00023 0.00000 0.00000 -0.00003 -0.00003 0.00020 D6 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D7 -3.14140 0.00000 0.00000 0.00001 0.00001 -3.14139 D8 0.00014 0.00000 0.00000 0.00004 0.00004 0.00018 D9 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D10 2.14012 -0.00089 0.00000 -0.01179 -0.01179 2.12833 D11 -2.14108 0.00090 0.00000 0.01179 0.01179 -2.12929 D12 3.14119 0.00000 0.00000 -0.00002 -0.00002 3.14117 D13 -1.00139 -0.00090 0.00000 -0.01181 -0.01181 -1.01320 D14 1.00060 0.00089 0.00000 0.01177 0.01177 1.01237 D15 0.00064 0.00000 0.00000 0.00001 0.00001 0.00064 D16 2.13046 -0.00009 0.00000 -0.00562 -0.00565 2.12481 D17 -2.12920 0.00009 0.00000 0.00564 0.00567 -2.12353 D18 -2.12919 0.00009 0.00000 0.00564 0.00567 -2.12352 D19 0.00064 0.00000 0.00000 0.00001 0.00001 0.00065 D20 2.02416 0.00017 0.00000 0.01128 0.01134 2.03550 D21 2.13048 -0.00009 0.00000 -0.00563 -0.00566 2.12482 D22 -2.02289 -0.00017 0.00000 -0.01125 -0.01131 -2.03420 D23 0.00064 0.00000 0.00000 0.00001 0.00001 0.00065 D24 -0.00043 0.00000 0.00000 -0.00001 -0.00001 -0.00044 D25 3.14123 0.00000 0.00000 -0.00002 -0.00002 3.14121 D26 -2.14101 0.00089 0.00000 0.01177 0.01177 -2.12923 D27 1.00066 0.00089 0.00000 0.01176 0.01176 1.01242 D28 2.14019 -0.00089 0.00000 -0.01181 -0.01180 2.12838 D29 -1.00134 -0.00090 0.00000 -0.01182 -0.01181 -1.01315 D30 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D31 -3.14155 0.00000 0.00000 -0.00001 -0.00001 -3.14156 D32 3.14151 0.00000 0.00000 0.00003 0.00003 3.14154 D33 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.031813 0.000450 NO RMS Force 0.011016 0.000300 NO Maximum Displacement 0.121790 0.001800 NO RMS Displacement 0.035708 0.001200 NO Predicted change in Energy=-1.179382D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283490 0.721925 -0.000085 2 6 0 0.124806 1.404875 -0.000067 3 6 0 -1.205396 0.758337 0.000203 4 6 0 -1.205370 -0.758380 -0.000194 5 6 0 0.124855 -1.404870 0.000051 6 6 0 1.283515 -0.721879 0.000096 7 1 0 2.263639 1.222429 -0.000231 8 1 0 0.099164 2.505010 -0.000191 9 1 0 -1.763700 1.114163 0.904737 10 1 0 -1.764253 -1.114667 0.903799 11 1 0 0.099252 -2.505006 0.000137 12 1 0 2.263683 -1.222348 0.000250 13 1 0 -1.763685 -1.114232 -0.904710 14 1 0 -1.764319 1.114610 -0.903771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344979 0.000000 3 C 2.489153 1.479002 0.000000 4 C 2.895812 2.539495 1.516717 0.000000 5 C 2.421919 2.809745 2.539495 1.479003 0.000000 6 C 1.443805 2.421919 2.895811 2.489153 1.344979 7 H 1.100544 2.146601 3.499942 3.994700 3.387787 8 H 2.140565 1.100434 2.180079 3.514473 3.909964 9 H 3.202798 2.114152 1.120936 2.153381 3.275763 10 H 3.671350 3.276218 2.153358 1.120934 2.114168 11 H 3.437369 3.909964 3.514472 2.180078 1.100434 12 H 2.177379 3.387786 3.994700 3.499942 2.146601 13 H 3.670844 3.275771 2.153385 1.120935 2.114154 14 H 3.203122 2.114172 1.120934 2.153362 3.276226 6 7 8 9 10 6 C 0.000000 7 H 2.177379 0.000000 8 H 3.437368 2.515943 0.000000 9 H 3.670823 4.129183 2.494717 0.000000 10 H 3.203100 4.743754 4.170321 2.228830 0.000000 11 H 2.140566 4.310261 5.010016 4.169805 2.494453 12 H 1.100544 2.444778 4.310260 4.743120 4.129438 13 H 3.202818 4.743144 4.169804 2.870512 1.808509 14 H 3.671371 4.129462 2.494441 1.808508 2.870015 11 12 13 14 11 H 0.000000 12 H 2.515944 0.000000 13 H 2.494701 4.129205 0.000000 14 H 4.170319 4.743778 2.228842 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.281115 0.721897 -0.000086 2 6 0 0.122446 1.404872 -0.000068 3 6 0 -1.207770 0.758364 0.000202 4 6 0 -1.207777 -0.758353 -0.000195 5 6 0 0.122434 -1.404873 0.000050 6 6 0 1.281109 -0.721908 0.000095 7 1 0 2.261276 1.222379 -0.000232 8 1 0 0.096829 2.505007 -0.000192 9 1 0 -1.766065 1.114202 0.904736 10 1 0 -1.766668 -1.114628 0.903798 11 1 0 0.096805 -2.505008 0.000136 12 1 0 2.261265 -1.222399 0.000249 13 1 0 -1.766101 -1.114192 -0.904711 14 1 0 -1.766685 1.114649 -0.903772 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1758851 5.0091561 2.6330116 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7051603983 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.282451045610E-01 A.U. after 10 cycles Convg = 0.9928D-08 -V/T = 1.0014 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 -0.003167537 0.005268722 0.000001154 2 6 0.005275114 0.000417315 0.000000483 3 6 0.001877065 -0.000152479 -0.000002886 4 6 0.001877459 0.000152607 0.000003006 5 6 0.005275254 -0.000416883 -0.000000024 6 6 -0.003167234 -0.005269116 -0.000001562 7 1 -0.001034114 0.000962117 -0.000000514 8 1 0.001379908 0.000591500 -0.000000513 9 1 -0.002164185 0.002312267 0.001473787 10 1 -0.002166773 -0.002313221 0.001469834 11 1 0.001380090 -0.000591492 0.000001035 12 1 -0.001034170 -0.000962168 0.000000236 13 1 -0.002164228 -0.002312043 -0.001474035 14 1 -0.002166648 0.002312873 -0.001470001 ------------------------------------------------------------------- Cartesian Forces: Max 0.005275254 RMS 0.002160246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006737112 RMS 0.001674558 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.03D-02 DEPred=-1.18D-02 R= 8.75D-01 SS= 1.41D+00 RLast= 2.51D-01 DXNew= 5.0454D-01 7.5338D-01 Trust test= 8.75D-01 RLast= 2.51D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.01159 0.01413 0.01683 0.02111 Eigenvalues --- 0.02121 0.02529 0.03473 0.03581 0.05380 Eigenvalues --- 0.05718 0.09812 0.09882 0.09981 0.12511 Eigenvalues --- 0.16000 0.16000 0.16000 0.16322 0.22000 Eigenvalues --- 0.22009 0.22041 0.27276 0.29827 0.31512 Eigenvalues --- 0.32612 0.35316 0.35317 0.35317 0.35736 Eigenvalues --- 0.36698 0.36722 0.36875 0.37967 0.59058 Eigenvalues --- 0.63645 RFO step: Lambda=-5.56985693D-04 EMin= 3.67836819D-03 Quartic linear search produced a step of -0.06343. Iteration 1 RMS(Cart)= 0.01019633 RMS(Int)= 0.00003498 Iteration 2 RMS(Cart)= 0.00003689 RMS(Int)= 0.00000730 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54164 -0.00426 -0.00318 -0.00172 -0.00490 2.53675 R2 2.72840 0.00498 0.00358 0.00786 0.01144 2.73984 R3 2.07973 -0.00048 -0.00332 0.00372 0.00040 2.08013 R4 2.79491 0.00320 0.00449 0.00298 0.00747 2.80238 R5 2.07952 0.00056 -0.00314 0.00610 0.00296 2.08248 R6 2.86618 0.00674 0.00565 0.01519 0.02084 2.88702 R7 2.11826 0.00300 -0.00423 0.01425 0.01003 2.12829 R8 2.11826 0.00300 -0.00423 0.01425 0.01003 2.12828 R9 2.79491 0.00320 0.00449 0.00298 0.00747 2.80238 R10 2.11826 0.00300 -0.00423 0.01425 0.01003 2.12828 R11 2.11826 0.00300 -0.00423 0.01425 0.01003 2.12829 R12 2.54164 -0.00426 -0.00318 -0.00172 -0.00490 2.53675 R13 2.07952 0.00056 -0.00314 0.00610 0.00296 2.08248 R14 2.07973 -0.00048 -0.00332 0.00372 0.00040 2.08013 A1 2.10342 0.00125 0.00108 0.00287 0.00395 2.10736 A2 2.13687 -0.00201 -0.00191 -0.00734 -0.00926 2.12761 A3 2.04290 0.00075 0.00083 0.00448 0.00531 2.04821 A4 2.15657 -0.00058 -0.00019 -0.00304 -0.00322 2.15335 A5 2.12670 -0.00116 -0.00138 -0.00464 -0.00602 2.12068 A6 1.99991 0.00174 0.00156 0.00768 0.00924 2.00916 A7 2.02320 -0.00068 -0.00089 0.00017 -0.00073 2.02247 A8 1.88530 -0.00018 0.00021 -0.00191 -0.00172 1.88358 A9 1.88533 -0.00018 0.00021 -0.00189 -0.00170 1.88363 A10 1.89405 0.00106 0.00092 0.00761 0.00853 1.90258 A11 1.89403 0.00106 0.00092 0.00761 0.00853 1.90256 A12 1.87708 -0.00118 -0.00146 -0.01295 -0.01444 1.86265 A13 2.02320 -0.00068 -0.00089 0.00017 -0.00073 2.02247 A14 1.89402 0.00106 0.00092 0.00762 0.00854 1.90256 A15 1.89406 0.00106 0.00092 0.00760 0.00852 1.90258 A16 1.88532 -0.00018 0.00021 -0.00188 -0.00170 1.88362 A17 1.88530 -0.00018 0.00021 -0.00191 -0.00172 1.88358 A18 1.87708 -0.00118 -0.00146 -0.01295 -0.01444 1.86265 A19 2.15657 -0.00058 -0.00019 -0.00304 -0.00322 2.15335 A20 1.99991 0.00174 0.00156 0.00768 0.00924 2.00915 A21 2.12670 -0.00116 -0.00138 -0.00465 -0.00602 2.12068 A22 2.10342 0.00125 0.00108 0.00286 0.00395 2.10736 A23 2.04290 0.00075 0.00083 0.00448 0.00531 2.04821 A24 2.13687 -0.00201 -0.00191 -0.00734 -0.00926 2.12761 D1 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D2 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D3 -3.14153 0.00000 0.00000 -0.00001 -0.00001 -3.14154 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 0.00020 0.00000 0.00000 -0.00001 0.00000 0.00020 D6 -3.14141 0.00000 0.00000 0.00002 0.00002 -3.14139 D7 -3.14139 0.00000 0.00000 0.00001 0.00001 -3.14139 D8 0.00018 0.00000 0.00000 0.00003 0.00003 0.00021 D9 -0.00048 0.00000 0.00000 -0.00001 -0.00001 -0.00050 D10 2.12833 0.00078 0.00075 0.00857 0.00930 2.13763 D11 -2.12929 -0.00078 -0.00075 -0.00861 -0.00935 -2.13864 D12 3.14117 0.00000 0.00000 -0.00002 -0.00002 3.14116 D13 -1.01320 0.00078 0.00075 0.00856 0.00930 -1.00390 D14 1.01237 -0.00078 -0.00075 -0.00862 -0.00936 1.00301 D15 0.00064 0.00000 0.00000 0.00003 0.00003 0.00067 D16 2.12481 0.00012 0.00036 0.00360 0.00396 2.12877 D17 -2.12353 -0.00012 -0.00036 -0.00351 -0.00387 -2.12740 D18 -2.12352 -0.00012 -0.00036 -0.00351 -0.00387 -2.12739 D19 0.00065 0.00000 0.00000 0.00006 0.00006 0.00071 D20 2.03550 -0.00024 -0.00072 -0.00705 -0.00777 2.02773 D21 2.12482 0.00012 0.00036 0.00360 0.00396 2.12878 D22 -2.03420 0.00024 0.00072 0.00717 0.00789 -2.02631 D23 0.00065 0.00000 0.00000 0.00006 0.00006 0.00071 D24 -0.00044 0.00000 0.00000 -0.00003 -0.00003 -0.00047 D25 3.14121 0.00000 0.00000 -0.00003 -0.00003 3.14118 D26 -2.12923 -0.00079 -0.00075 -0.00864 -0.00938 -2.13861 D27 1.01242 -0.00079 -0.00075 -0.00864 -0.00938 1.00304 D28 2.12838 0.00078 0.00075 0.00854 0.00927 2.13766 D29 -1.01315 0.00078 0.00075 0.00854 0.00928 -1.00387 D30 0.00001 0.00000 0.00000 0.00003 0.00002 0.00003 D31 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D32 3.14154 0.00000 0.00000 0.00003 0.00002 3.14156 D33 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.006737 0.000450 NO RMS Force 0.001675 0.000300 NO Maximum Displacement 0.030822 0.001800 NO RMS Displacement 0.010201 0.001200 NO Predicted change in Energy=-3.261701D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.281787 0.724952 -0.000091 2 6 0 0.128035 1.411146 -0.000069 3 6 0 -1.206194 0.763851 0.000211 4 6 0 -1.206167 -0.763894 -0.000201 5 6 0 0.128085 -1.411141 0.000062 6 6 0 1.281813 -0.724906 0.000094 7 1 0 2.259453 1.230752 -0.000255 8 1 0 0.113341 2.513049 -0.000203 9 1 0 -1.769039 1.130448 0.904220 10 1 0 -1.769645 -1.130978 0.903214 11 1 0 0.113430 -2.513045 0.000173 12 1 0 2.259497 -1.230672 0.000259 13 1 0 -1.769014 -1.130512 -0.904199 14 1 0 -1.769701 1.130916 -0.903193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342388 0.000000 3 C 2.488285 1.482955 0.000000 4 C 2.899410 2.551645 1.527746 0.000000 5 C 2.427740 2.822287 2.551645 1.482955 0.000000 6 C 1.449858 2.427740 2.899410 2.488285 1.342388 7 H 1.100757 2.139039 3.496957 3.998642 3.394456 8 H 2.136015 1.102002 2.191088 3.532628 3.924218 9 H 3.207763 2.120240 1.126242 2.173323 3.297917 10 H 3.683975 3.298408 2.173308 1.126240 2.120272 11 H 3.442337 3.924218 3.532628 2.191088 1.102002 12 H 2.186408 3.394456 3.998642 3.496957 2.139039 13 H 3.683415 3.297919 2.173324 1.126241 2.120242 14 H 3.208112 2.120274 1.126239 2.173309 3.298411 6 7 8 9 10 6 C 0.000000 7 H 2.186408 0.000000 8 H 3.442337 2.500017 0.000000 9 H 3.683406 4.129998 2.504580 0.000000 10 H 3.208101 4.756853 4.200087 2.261426 0.000000 11 H 2.136015 4.315256 5.026095 4.199528 2.504309 12 H 1.100757 2.461424 4.315256 4.756168 4.130285 13 H 3.207773 4.756179 4.199525 2.895224 1.807413 14 H 3.683985 4.130297 2.504302 1.807413 2.894696 11 12 13 14 11 H 0.000000 12 H 2.500018 0.000000 13 H 2.504573 4.130010 0.000000 14 H 4.200084 4.756865 2.261429 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.279243 0.724931 -0.000092 2 6 0 0.125502 1.411143 -0.000070 3 6 0 -1.208738 0.763871 0.000209 4 6 0 -1.208736 -0.763874 -0.000202 5 6 0 0.125506 -1.411143 0.000061 6 6 0 1.279245 -0.724927 0.000092 7 1 0 2.256917 1.230715 -0.000256 8 1 0 0.110826 2.513048 -0.000204 9 1 0 -1.771576 1.130477 0.904219 10 1 0 -1.772220 -1.130948 0.903213 11 1 0 0.110833 -2.513047 0.000172 12 1 0 2.256921 -1.230709 0.000258 13 1 0 -1.771589 -1.130483 -0.904200 14 1 0 -1.772239 1.130945 -0.903194 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1236030 5.0091464 2.6193033 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.4950537246 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.280060758490E-01 A.U. after 9 cycles Convg = 0.6711D-08 -V/T = 1.0014 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 -0.000347258 -0.001056120 -0.000000038 2 6 -0.000300438 -0.000890343 -0.000000597 3 6 0.000855772 -0.003295923 -0.000001098 4 6 0.000855842 0.003295907 0.000001537 5 6 -0.000300719 0.000890397 0.000000303 6 6 -0.000347203 0.001056123 0.000000126 7 1 -0.000561454 -0.000219216 0.000000149 8 1 0.000236280 -0.000675964 0.000000152 9 1 0.000058247 -0.000479114 -0.000885137 10 1 0.000058931 0.000480066 -0.000886258 11 1 0.000236275 0.000675969 0.000000347 12 1 -0.000561487 0.000219206 -0.000000370 13 1 0.000058226 0.000479063 0.000884878 14 1 0.000058987 -0.000480051 0.000886006 ------------------------------------------------------------------- Cartesian Forces: Max 0.003295923 RMS 0.000889781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004822627 RMS 0.000759466 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.39D-04 DEPred=-3.26D-04 R= 7.33D-01 SS= 1.41D+00 RLast= 5.72D-02 DXNew= 8.4853D-01 1.7151D-01 Trust test= 7.33D-01 RLast= 5.72D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.01160 0.01405 0.01672 0.02100 Eigenvalues --- 0.02118 0.02521 0.03443 0.03556 0.05227 Eigenvalues --- 0.05339 0.09856 0.10013 0.10044 0.12526 Eigenvalues --- 0.15370 0.16000 0.16000 0.16009 0.22000 Eigenvalues --- 0.22011 0.22027 0.29064 0.29833 0.31878 Eigenvalues --- 0.33724 0.35316 0.35317 0.35317 0.36698 Eigenvalues --- 0.36715 0.36875 0.37343 0.49421 0.59095 Eigenvalues --- 0.61260 RFO step: Lambda=-6.12238878D-05 EMin= 3.67565206D-03 Quartic linear search produced a step of -0.20869. Iteration 1 RMS(Cart)= 0.00284233 RMS(Int)= 0.00000297 Iteration 2 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53675 -0.00129 0.00102 -0.00330 -0.00228 2.53447 R2 2.73984 -0.00227 -0.00239 -0.00126 -0.00365 2.73619 R3 2.08013 -0.00060 -0.00008 -0.00129 -0.00137 2.07875 R4 2.80238 -0.00112 -0.00156 -0.00033 -0.00188 2.80050 R5 2.08248 -0.00068 -0.00062 -0.00065 -0.00127 2.08121 R6 2.88702 -0.00482 -0.00435 -0.00748 -0.01183 2.87520 R7 2.12829 -0.00090 -0.00209 0.00100 -0.00110 2.12719 R8 2.12828 -0.00090 -0.00209 0.00099 -0.00110 2.12719 R9 2.80238 -0.00112 -0.00156 -0.00033 -0.00188 2.80050 R10 2.12828 -0.00090 -0.00209 0.00099 -0.00110 2.12719 R11 2.12829 -0.00090 -0.00209 0.00100 -0.00110 2.12719 R12 2.53675 -0.00129 0.00102 -0.00330 -0.00228 2.53447 R13 2.08248 -0.00068 -0.00062 -0.00065 -0.00127 2.08121 R14 2.08013 -0.00060 -0.00008 -0.00129 -0.00137 2.07875 A1 2.10736 -0.00035 -0.00082 -0.00008 -0.00090 2.10646 A2 2.12761 0.00011 0.00193 -0.00264 -0.00071 2.12690 A3 2.04821 0.00024 -0.00111 0.00272 0.00161 2.04982 A4 2.15335 0.00021 0.00067 -0.00048 0.00020 2.15355 A5 2.12068 -0.00034 0.00126 -0.00339 -0.00213 2.11855 A6 2.00916 0.00013 -0.00193 0.00387 0.00194 2.01109 A7 2.02247 0.00014 0.00015 0.00055 0.00071 2.02318 A8 1.88358 0.00023 0.00036 0.00197 0.00233 1.88590 A9 1.88363 0.00023 0.00035 0.00197 0.00233 1.88595 A10 1.90258 -0.00025 -0.00178 0.00093 -0.00086 1.90172 A11 1.90256 -0.00025 -0.00178 0.00092 -0.00086 1.90170 A12 1.86265 -0.00012 0.00301 -0.00708 -0.00407 1.85858 A13 2.02247 0.00014 0.00015 0.00055 0.00071 2.02318 A14 1.90256 -0.00025 -0.00178 0.00093 -0.00086 1.90170 A15 1.90258 -0.00025 -0.00178 0.00093 -0.00086 1.90173 A16 1.88362 0.00023 0.00035 0.00197 0.00233 1.88595 A17 1.88358 0.00023 0.00036 0.00196 0.00233 1.88591 A18 1.86265 -0.00012 0.00301 -0.00708 -0.00407 1.85858 A19 2.15335 0.00021 0.00067 -0.00048 0.00020 2.15355 A20 2.00915 0.00013 -0.00193 0.00387 0.00194 2.01109 A21 2.12068 -0.00034 0.00126 -0.00339 -0.00213 2.11855 A22 2.10736 -0.00035 -0.00082 -0.00008 -0.00090 2.10646 A23 2.04821 0.00024 -0.00111 0.00272 0.00161 2.04982 A24 2.12761 0.00011 0.00193 -0.00264 -0.00071 2.12690 D1 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D2 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D3 -3.14154 0.00000 0.00000 0.00000 0.00001 -3.14154 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 0.00020 0.00000 0.00000 0.00001 0.00001 0.00021 D6 -3.14139 0.00000 0.00000 0.00001 0.00001 -3.14138 D7 -3.14139 0.00000 0.00000 0.00001 0.00001 -3.14138 D8 0.00021 0.00000 -0.00001 0.00001 0.00000 0.00021 D9 -0.00050 0.00000 0.00000 -0.00003 -0.00003 -0.00053 D10 2.13763 -0.00005 -0.00194 0.00310 0.00116 2.13880 D11 -2.13864 0.00005 0.00195 -0.00317 -0.00122 -2.13986 D12 3.14116 0.00000 0.00000 -0.00002 -0.00002 3.14113 D13 -1.00390 -0.00005 -0.00194 0.00311 0.00117 -1.00273 D14 1.00301 0.00005 0.00195 -0.00316 -0.00121 1.00180 D15 0.00067 0.00000 -0.00001 0.00005 0.00005 0.00071 D16 2.12877 0.00021 -0.00083 0.00377 0.00294 2.13171 D17 -2.12740 -0.00021 0.00081 -0.00366 -0.00285 -2.13024 D18 -2.12739 -0.00021 0.00081 -0.00366 -0.00285 -2.13024 D19 0.00071 0.00000 -0.00001 0.00006 0.00005 0.00076 D20 2.02773 -0.00042 0.00162 -0.00737 -0.00574 2.02199 D21 2.12878 0.00021 -0.00083 0.00377 0.00294 2.13172 D22 -2.02631 0.00042 -0.00165 0.00749 0.00584 -2.02047 D23 0.00071 0.00000 -0.00001 0.00006 0.00005 0.00076 D24 -0.00047 0.00000 0.00001 -0.00005 -0.00004 -0.00051 D25 3.14118 0.00000 0.00001 -0.00004 -0.00003 3.14115 D26 -2.13861 0.00005 0.00196 -0.00318 -0.00123 -2.13984 D27 1.00304 0.00005 0.00196 -0.00317 -0.00122 1.00182 D28 2.13766 -0.00005 -0.00194 0.00308 0.00115 2.13881 D29 -1.00387 -0.00005 -0.00194 0.00309 0.00116 -1.00271 D30 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00004 D31 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14155 D32 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D33 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.004823 0.000450 NO RMS Force 0.000759 0.000300 NO Maximum Displacement 0.008015 0.001800 NO RMS Displacement 0.002844 0.001200 NO Predicted change in Energy=-4.851952D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.281633 0.723986 -0.000103 2 6 0 0.128298 1.408524 -0.000079 3 6 0 -1.204576 0.760723 0.000221 4 6 0 -1.204549 -0.760765 -0.000211 5 6 0 0.128348 -1.408519 0.000075 6 6 0 1.281659 -0.723941 0.000102 7 1 0 2.257839 1.231024 -0.000276 8 1 0 0.114970 2.509774 -0.000218 9 1 0 -1.769892 1.126207 0.902415 10 1 0 -1.770538 -1.126758 0.901350 11 1 0 0.115059 -2.509770 0.000201 12 1 0 2.257883 -1.230943 0.000274 13 1 0 -1.769864 -1.126271 -0.902396 14 1 0 -1.770591 1.126696 -0.901331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341184 0.000000 3 C 2.486481 1.481958 0.000000 4 C 2.895788 2.546036 1.521488 0.000000 5 C 2.424386 2.817043 2.546036 1.481958 0.000000 6 C 1.447927 2.424386 2.895788 2.486481 1.341184 7 H 1.100030 2.136926 3.494210 3.994416 3.391448 8 H 2.133106 1.101331 2.190978 3.526692 3.918316 9 H 3.207510 2.120689 1.125662 2.166797 3.292776 10 H 3.681525 3.293297 2.166779 1.125658 2.120721 11 H 3.437743 3.918316 3.526692 2.190978 1.101331 12 H 2.185135 3.391448 3.994416 3.494210 2.136926 13 H 3.680926 3.292777 2.166798 1.125661 2.120690 14 H 3.207875 2.120722 1.125658 2.166779 3.293299 6 7 8 9 10 6 C 0.000000 7 H 2.185135 0.000000 8 H 3.437743 2.495414 0.000000 9 H 3.680921 4.128977 2.506333 0.000000 10 H 3.207868 4.753934 4.194321 2.252966 0.000000 11 H 2.133106 4.311037 5.019544 4.193729 2.506047 12 H 1.100030 2.461967 4.311037 4.753208 4.129282 13 H 3.207517 4.753215 4.193727 2.886347 1.803746 14 H 3.681530 4.129290 2.506043 1.803746 2.885778 11 12 13 14 11 H 0.000000 12 H 2.495414 0.000000 13 H 2.506329 4.128985 0.000000 14 H 4.194320 4.753941 2.252967 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.278697 0.723964 -0.000104 2 6 0 0.125374 1.408522 -0.000080 3 6 0 -1.207512 0.760743 0.000220 4 6 0 -1.207511 -0.760745 -0.000212 5 6 0 0.125375 -1.408522 0.000074 6 6 0 1.278698 -0.723963 0.000100 7 1 0 2.254912 1.230985 -0.000277 8 1 0 0.112064 2.509772 -0.000219 9 1 0 -1.772821 1.126238 0.902413 10 1 0 -1.773507 -1.126727 0.901349 11 1 0 0.112067 -2.509772 0.000200 12 1 0 2.254913 -1.230982 0.000273 13 1 0 -1.772832 -1.126240 -0.902397 14 1 0 -1.773520 1.126726 -0.901333 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1449439 5.0150485 2.6261249 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5916125234 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.279608293060E-01 A.U. after 9 cycles Convg = 0.3807D-08 -V/T = 1.0014 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 0.000992005 -0.000364716 0.000000350 2 6 -0.001092640 0.000673808 -0.000000174 3 6 0.000044258 0.000143082 0.000000111 4 6 0.000044279 -0.000143076 0.000000129 5 6 -0.001092686 -0.000673850 0.000000039 6 6 0.000992032 0.000364772 -0.000000259 7 1 0.000022962 -0.000022209 -0.000000145 8 1 -0.000021759 -0.000112062 -0.000000174 9 1 0.000027809 0.000080837 -0.000229426 10 1 0.000027354 -0.000080624 -0.000230321 11 1 -0.000021757 0.000112053 0.000000445 12 1 0.000022960 0.000022213 -0.000000022 13 1 0.000027815 -0.000080874 0.000229275 14 1 0.000027368 0.000080646 0.000230173 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092686 RMS 0.000373003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001135229 RMS 0.000207778 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.52D-05 DEPred=-4.85D-05 R= 9.33D-01 SS= 1.41D+00 RLast= 1.94D-02 DXNew= 8.4853D-01 5.8292D-02 Trust test= 9.33D-01 RLast= 1.94D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00367 0.01159 0.01403 0.01670 0.02098 Eigenvalues --- 0.02119 0.02519 0.03433 0.03546 0.04718 Eigenvalues --- 0.05339 0.09863 0.10026 0.10048 0.12538 Eigenvalues --- 0.15595 0.16000 0.16000 0.16011 0.22000 Eigenvalues --- 0.22005 0.22025 0.29814 0.29830 0.31880 Eigenvalues --- 0.33705 0.35316 0.35317 0.35317 0.36657 Eigenvalues --- 0.36698 0.36875 0.37108 0.48152 0.59079 Eigenvalues --- 0.74731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.94436551D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93342 0.06658 Iteration 1 RMS(Cart)= 0.00061901 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53447 0.00114 0.00015 0.00140 0.00155 2.53602 R2 2.73619 0.00013 0.00024 0.00000 0.00024 2.73643 R3 2.07875 0.00001 0.00009 -0.00016 -0.00007 2.07869 R4 2.80050 -0.00007 0.00013 -0.00054 -0.00042 2.80008 R5 2.08121 -0.00011 0.00008 -0.00044 -0.00036 2.08085 R6 2.87520 0.00035 0.00079 -0.00061 0.00018 2.87537 R7 2.12719 -0.00017 0.00007 -0.00058 -0.00051 2.12669 R8 2.12719 -0.00017 0.00007 -0.00058 -0.00051 2.12668 R9 2.80050 -0.00007 0.00013 -0.00054 -0.00042 2.80008 R10 2.12719 -0.00017 0.00007 -0.00058 -0.00051 2.12668 R11 2.12719 -0.00017 0.00007 -0.00058 -0.00051 2.12669 R12 2.53447 0.00114 0.00015 0.00140 0.00155 2.53602 R13 2.08121 -0.00011 0.00008 -0.00044 -0.00036 2.08085 R14 2.07875 0.00001 0.00009 -0.00016 -0.00007 2.07869 A1 2.10646 -0.00011 0.00006 -0.00027 -0.00021 2.10625 A2 2.12690 0.00009 0.00005 0.00015 0.00020 2.12710 A3 2.04982 0.00002 -0.00011 0.00012 0.00001 2.04984 A4 2.15355 0.00001 -0.00001 0.00001 -0.00001 2.15354 A5 2.11855 0.00002 0.00014 -0.00015 -0.00001 2.11854 A6 2.01109 -0.00003 -0.00013 0.00015 0.00002 2.01111 A7 2.02318 0.00010 -0.00005 0.00026 0.00022 2.02340 A8 1.88590 -0.00007 -0.00015 0.00006 -0.00010 1.88581 A9 1.88595 -0.00007 -0.00015 0.00006 -0.00010 1.88586 A10 1.90172 0.00006 0.00006 0.00074 0.00080 1.90252 A11 1.90170 0.00006 0.00006 0.00074 0.00079 1.90250 A12 1.85858 -0.00009 0.00027 -0.00210 -0.00183 1.85675 A13 2.02318 0.00010 -0.00005 0.00026 0.00022 2.02340 A14 1.90170 0.00006 0.00006 0.00074 0.00079 1.90250 A15 1.90173 0.00006 0.00006 0.00074 0.00080 1.90252 A16 1.88595 -0.00007 -0.00016 0.00006 -0.00010 1.88586 A17 1.88591 -0.00007 -0.00015 0.00005 -0.00010 1.88581 A18 1.85858 -0.00009 0.00027 -0.00210 -0.00183 1.85675 A19 2.15355 0.00001 -0.00001 0.00001 -0.00001 2.15354 A20 2.01109 -0.00003 -0.00013 0.00015 0.00002 2.01111 A21 2.11855 0.00002 0.00014 -0.00015 -0.00001 2.11854 A22 2.10646 -0.00011 0.00006 -0.00027 -0.00021 2.10625 A23 2.04982 0.00002 -0.00011 0.00012 0.00001 2.04984 A24 2.12690 0.00009 0.00005 0.00015 0.00020 2.12710 D1 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D2 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D3 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14153 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D5 0.00021 0.00000 0.00000 0.00002 0.00002 0.00023 D6 -3.14138 0.00000 0.00000 0.00002 0.00002 -3.14137 D7 -3.14138 0.00000 0.00000 0.00002 0.00001 -3.14137 D8 0.00021 0.00000 0.00000 0.00001 0.00001 0.00022 D9 -0.00053 0.00000 0.00000 -0.00004 -0.00004 -0.00057 D10 2.13880 0.00009 -0.00008 0.00115 0.00108 2.13987 D11 -2.13986 -0.00009 0.00008 -0.00124 -0.00116 -2.14102 D12 3.14113 0.00000 0.00000 -0.00004 -0.00004 3.14110 D13 -1.00273 0.00009 -0.00008 0.00116 0.00108 -1.00165 D14 1.00180 -0.00009 0.00008 -0.00123 -0.00115 1.00065 D15 0.00071 0.00000 0.00000 0.00007 0.00006 0.00078 D16 2.13171 0.00002 -0.00020 0.00091 0.00072 2.13243 D17 -2.13024 -0.00002 0.00019 -0.00078 -0.00059 -2.13083 D18 -2.13024 -0.00002 0.00019 -0.00078 -0.00059 -2.13083 D19 0.00076 0.00000 0.00000 0.00007 0.00007 0.00082 D20 2.02199 -0.00004 0.00038 -0.00162 -0.00124 2.02075 D21 2.13172 0.00002 -0.00020 0.00091 0.00072 2.13243 D22 -2.02047 0.00004 -0.00039 0.00176 0.00137 -2.01910 D23 0.00076 0.00000 0.00000 0.00007 0.00007 0.00082 D24 -0.00051 0.00000 0.00000 -0.00005 -0.00005 -0.00056 D25 3.14115 0.00000 0.00000 -0.00004 -0.00004 3.14111 D26 -2.13984 -0.00009 0.00008 -0.00125 -0.00117 -2.14101 D27 1.00182 -0.00009 0.00008 -0.00124 -0.00116 1.00066 D28 2.13881 0.00009 -0.00008 0.00115 0.00107 2.13988 D29 -1.00271 0.00009 -0.00008 0.00115 0.00107 -1.00164 D30 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D31 -3.14155 0.00000 0.00000 0.00001 0.00001 -3.14154 D32 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D33 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 Item Value Threshold Converged? Maximum Force 0.001135 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.001650 0.001800 YES RMS Displacement 0.000619 0.001200 YES Predicted change in Energy=-2.901821D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.282218 0.724050 -0.000116 2 6 0 0.128031 1.408764 -0.000090 3 6 0 -1.204503 0.760770 0.000236 4 6 0 -1.204476 -0.760813 -0.000226 5 6 0 0.128082 -1.408760 0.000089 6 6 0 1.282243 -0.724004 0.000112 7 1 0 2.258385 1.231085 -0.000305 8 1 0 0.114485 2.509821 -0.000243 9 1 0 -1.770089 1.126997 0.901625 10 1 0 -1.770795 -1.127581 0.900477 11 1 0 0.114574 -2.509817 0.000235 12 1 0 2.258429 -1.231004 0.000299 13 1 0 -1.770059 -1.127060 -0.901608 14 1 0 -1.770844 1.127518 -0.900461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342006 0.000000 3 C 2.486992 1.481737 0.000000 4 C 2.896284 2.546103 1.521583 0.000000 5 C 2.425058 2.817524 2.546103 1.481737 0.000000 6 C 1.448054 2.425058 2.896284 2.486992 1.342006 7 H 1.099995 2.137751 3.494681 3.994880 3.392193 8 H 2.133677 1.101140 2.190641 3.526571 3.918604 9 H 3.208127 2.120223 1.125394 2.167274 3.293308 10 H 3.682457 3.293874 2.167253 1.125390 2.120258 11 H 3.438210 3.918604 3.526571 2.190641 1.101140 12 H 2.185229 3.392193 3.994880 3.494681 2.137751 13 H 3.681805 3.293309 2.167274 1.125394 2.120224 14 H 3.208519 2.120258 1.125389 2.167254 3.293875 6 7 8 9 10 6 C 0.000000 7 H 2.185229 0.000000 8 H 3.438210 2.496293 0.000000 9 H 3.681802 4.129518 2.505432 0.000000 10 H 3.208516 4.754893 4.194791 2.254578 0.000000 11 H 2.133678 4.311644 5.019638 4.194148 2.505121 12 H 1.099995 2.462089 4.311644 4.754106 4.129851 13 H 3.208131 4.754109 4.194147 2.886593 1.802085 14 H 3.682460 4.129855 2.505119 1.802085 2.885974 11 12 13 14 11 H 0.000000 12 H 2.496293 0.000000 13 H 2.505429 4.129522 0.000000 14 H 4.194790 4.754897 2.254579 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.279193 0.724027 -0.000117 2 6 0 0.125019 1.408762 -0.000092 3 6 0 -1.207527 0.760791 0.000235 4 6 0 -1.207527 -0.760791 -0.000227 5 6 0 0.125019 -1.408762 0.000088 6 6 0 1.279193 -0.724027 0.000111 7 1 0 2.255370 1.231044 -0.000306 8 1 0 0.111492 2.509819 -0.000244 9 1 0 -1.773107 1.127028 0.901623 10 1 0 -1.773853 -1.127549 0.900476 11 1 0 0.111491 -2.509819 0.000233 12 1 0 2.255370 -1.231045 0.000297 13 1 0 -1.773116 -1.127029 -0.901609 14 1 0 -1.773862 1.127550 -0.900462 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1437789 5.0134823 2.6252273 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5824186750 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.279579628819E-01 A.U. after 8 cycles Convg = 0.3773D-08 -V/T = 1.0014 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 0.000006700 -0.000086334 0.000000601 2 6 0.000017198 0.000005692 -0.000000188 3 6 0.000033250 0.000001619 0.000000086 4 6 0.000033242 -0.000001609 0.000000030 5 6 0.000017208 -0.000005694 0.000000119 6 6 0.000006699 0.000086331 -0.000000542 7 1 -0.000021337 -0.000000458 -0.000000204 8 1 0.000020094 -0.000012754 -0.000000282 9 1 -0.000027544 0.000021261 0.000024913 10 1 -0.000028371 -0.000021257 0.000024107 11 1 0.000020098 0.000012753 0.000000418 12 1 -0.000021337 0.000000456 0.000000109 13 1 -0.000027538 -0.000021276 -0.000024986 14 1 -0.000028360 0.000021268 -0.000024180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086334 RMS 0.000025476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000096904 RMS 0.000019133 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.87D-06 DEPred=-2.90D-06 R= 9.88D-01 SS= 1.41D+00 RLast= 5.59D-03 DXNew= 8.4853D-01 1.6764D-02 Trust test= 9.88D-01 RLast= 5.59D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00367 0.01159 0.01403 0.01670 0.02098 Eigenvalues --- 0.02119 0.02519 0.03428 0.03542 0.04448 Eigenvalues --- 0.05334 0.09871 0.09947 0.10032 0.12542 Eigenvalues --- 0.15579 0.16000 0.16000 0.16005 0.21973 Eigenvalues --- 0.22000 0.22001 0.29641 0.29830 0.31872 Eigenvalues --- 0.35316 0.35317 0.35317 0.35615 0.36523 Eigenvalues --- 0.36698 0.36875 0.36992 0.48252 0.59078 Eigenvalues --- 0.75683 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.68627677D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98752 0.01182 0.00066 Iteration 1 RMS(Cart)= 0.00012408 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53602 -0.00002 -0.00002 0.00002 0.00000 2.53602 R2 2.73643 -0.00010 0.00000 -0.00030 -0.00030 2.73612 R3 2.07869 -0.00002 0.00000 -0.00005 -0.00005 2.07864 R4 2.80008 0.00002 0.00001 0.00003 0.00004 2.80012 R5 2.08085 -0.00001 0.00001 -0.00004 -0.00004 2.08082 R6 2.87537 0.00005 0.00001 0.00010 0.00011 2.87548 R7 2.12669 0.00004 0.00001 0.00011 0.00012 2.12681 R8 2.12668 0.00004 0.00001 0.00011 0.00012 2.12680 R9 2.80008 0.00002 0.00001 0.00003 0.00004 2.80012 R10 2.12668 0.00004 0.00001 0.00011 0.00012 2.12680 R11 2.12669 0.00004 0.00001 0.00011 0.00012 2.12681 R12 2.53602 -0.00002 -0.00002 0.00002 0.00000 2.53602 R13 2.08085 -0.00001 0.00001 -0.00004 -0.00004 2.08082 R14 2.07869 -0.00002 0.00000 -0.00005 -0.00005 2.07864 A1 2.10625 0.00001 0.00000 0.00003 0.00003 2.10628 A2 2.12710 -0.00002 0.00000 -0.00008 -0.00008 2.12701 A3 2.04984 0.00000 0.00000 0.00006 0.00005 2.04989 A4 2.15354 0.00001 0.00000 0.00003 0.00003 2.15357 A5 2.11854 -0.00003 0.00000 -0.00016 -0.00016 2.11837 A6 2.01111 0.00002 0.00000 0.00013 0.00013 2.01124 A7 2.02340 -0.00002 0.00000 -0.00006 -0.00006 2.02333 A8 1.88581 0.00001 0.00000 0.00004 0.00004 1.88584 A9 1.88586 0.00001 0.00000 0.00004 0.00004 1.88590 A10 1.90252 0.00001 -0.00001 0.00010 0.00009 1.90261 A11 1.90250 0.00001 -0.00001 0.00010 0.00009 1.90258 A12 1.85675 -0.00001 0.00003 -0.00024 -0.00021 1.85654 A13 2.02340 -0.00002 0.00000 -0.00006 -0.00006 2.02333 A14 1.90250 0.00001 -0.00001 0.00010 0.00009 1.90258 A15 1.90252 0.00001 -0.00001 0.00010 0.00009 1.90261 A16 1.88586 0.00001 0.00000 0.00004 0.00004 1.88590 A17 1.88581 0.00001 0.00000 0.00004 0.00004 1.88584 A18 1.85675 -0.00001 0.00003 -0.00024 -0.00021 1.85654 A19 2.15354 0.00001 0.00000 0.00003 0.00003 2.15357 A20 2.01111 0.00002 0.00000 0.00013 0.00013 2.01124 A21 2.11854 -0.00003 0.00000 -0.00016 -0.00016 2.11837 A22 2.10625 0.00001 0.00000 0.00003 0.00003 2.10628 A23 2.04984 0.00000 0.00000 0.00006 0.00005 2.04989 A24 2.12710 -0.00002 0.00000 -0.00008 -0.00008 2.12701 D1 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D2 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D3 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D4 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D5 0.00023 0.00000 0.00000 0.00002 0.00002 0.00025 D6 -3.14137 0.00000 0.00000 0.00002 0.00002 -3.14135 D7 -3.14137 0.00000 0.00000 0.00002 0.00002 -3.14135 D8 0.00022 0.00000 0.00000 0.00002 0.00002 0.00024 D9 -0.00057 0.00000 0.00000 -0.00005 -0.00005 -0.00062 D10 2.13987 0.00000 -0.00001 0.00007 0.00005 2.13992 D11 -2.14102 0.00000 0.00002 -0.00017 -0.00015 -2.14117 D12 3.14110 0.00000 0.00000 -0.00004 -0.00004 3.14106 D13 -1.00165 0.00000 -0.00001 0.00007 0.00006 -1.00159 D14 1.00065 0.00000 0.00002 -0.00016 -0.00015 1.00050 D15 0.00078 0.00000 0.00000 0.00007 0.00007 0.00085 D16 2.13243 0.00000 -0.00001 0.00016 0.00015 2.13258 D17 -2.13083 0.00000 0.00001 -0.00001 -0.00001 -2.13084 D18 -2.13083 0.00000 0.00001 -0.00002 -0.00001 -2.13084 D19 0.00082 0.00000 0.00000 0.00008 0.00007 0.00090 D20 2.02075 0.00000 0.00002 -0.00010 -0.00008 2.02067 D21 2.13243 0.00000 -0.00001 0.00016 0.00015 2.13258 D22 -2.01910 0.00000 -0.00002 0.00025 0.00023 -2.01887 D23 0.00082 0.00000 0.00000 0.00008 0.00007 0.00090 D24 -0.00056 0.00000 0.00000 -0.00005 -0.00005 -0.00061 D25 3.14111 0.00000 0.00000 -0.00005 -0.00005 3.14106 D26 -2.14101 0.00000 0.00002 -0.00017 -0.00016 -2.14116 D27 1.00066 0.00000 0.00002 -0.00016 -0.00015 1.00051 D28 2.13988 0.00000 -0.00001 0.00006 0.00005 2.13993 D29 -1.00164 0.00000 -0.00001 0.00007 0.00006 -1.00158 D30 0.00005 0.00000 0.00000 0.00001 0.00001 0.00006 D31 -3.14154 0.00000 0.00000 0.00001 0.00001 -3.14153 D32 3.14156 0.00000 0.00000 0.00000 0.00000 3.14157 D33 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000459 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-4.595603D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.342 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4481 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.1 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4817 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1011 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5216 -DE/DX = 0.0 ! ! R7 R(3,9) 1.1254 -DE/DX = 0.0 ! ! R8 R(3,14) 1.1254 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4817 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1254 -DE/DX = 0.0 ! ! R11 R(4,13) 1.1254 -DE/DX = 0.0 ! ! R12 R(5,6) 1.342 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1011 -DE/DX = 0.0 ! ! R14 R(6,12) 1.1 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6793 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.8737 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.447 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.3886 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3832 -DE/DX = 0.0 ! ! A6 A(3,2,8) 115.2282 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.932 -DE/DX = 0.0 ! ! A8 A(2,3,9) 108.0487 -DE/DX = 0.0 ! ! A9 A(2,3,14) 108.0516 -DE/DX = 0.0 ! ! A10 A(4,3,9) 109.0064 -DE/DX = 0.0 ! ! A11 A(4,3,14) 109.0051 -DE/DX = 0.0 ! ! A12 A(9,3,14) 106.3841 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.932 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.005 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.0064 -DE/DX = 0.0 ! ! A16 A(5,4,10) 108.0516 -DE/DX = 0.0 ! ! A17 A(5,4,13) 108.0487 -DE/DX = 0.0 ! ! A18 A(10,4,13) 106.3841 -DE/DX = 0.0 ! ! A19 A(4,5,6) 123.3886 -DE/DX = 0.0 ! ! A20 A(4,5,11) 115.2281 -DE/DX = 0.0 ! ! A21 A(6,5,11) 121.3832 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.6793 -DE/DX = 0.0 ! ! A23 A(1,6,12) 117.447 -DE/DX = 0.0 ! ! A24 A(5,6,12) 121.8737 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0033 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9988 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9965 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0131 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9872 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9871 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0126 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0325 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 122.6056 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) -122.6712 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) 179.9717 -DE/DX = 0.0 ! ! D13 D(8,2,3,9) -57.3902 -DE/DX = 0.0 ! ! D14 D(8,2,3,14) 57.333 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0445 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 122.1793 -DE/DX = 0.0 ! ! D17 D(2,3,4,13) -122.0877 -DE/DX = 0.0 ! ! D18 D(9,3,4,5) -122.0875 -DE/DX = 0.0 ! ! D19 D(9,3,4,10) 0.0473 -DE/DX = 0.0 ! ! D20 D(9,3,4,13) 115.7803 -DE/DX = 0.0 ! ! D21 D(14,3,4,5) 122.1794 -DE/DX = 0.0 ! ! D22 D(14,3,4,10) -115.6858 -DE/DX = 0.0 ! ! D23 D(14,3,4,13) 0.0473 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) -0.0321 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) 179.9721 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -122.6707 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) 57.3335 -DE/DX = 0.0 ! ! D28 D(13,4,5,6) 122.6061 -DE/DX = 0.0 ! ! D29 D(13,4,5,11) -57.3897 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 0.0029 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) -179.9969 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 179.9984 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -0.0013 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.282218 0.724050 -0.000116 2 6 0 0.128031 1.408764 -0.000090 3 6 0 -1.204503 0.760770 0.000236 4 6 0 -1.204476 -0.760813 -0.000226 5 6 0 0.128082 -1.408760 0.000089 6 6 0 1.282243 -0.724004 0.000112 7 1 0 2.258385 1.231085 -0.000305 8 1 0 0.114485 2.509821 -0.000243 9 1 0 -1.770089 1.126997 0.901625 10 1 0 -1.770795 -1.127581 0.900477 11 1 0 0.114574 -2.509817 0.000235 12 1 0 2.258429 -1.231004 0.000299 13 1 0 -1.770059 -1.127060 -0.901608 14 1 0 -1.770844 1.127518 -0.900461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342006 0.000000 3 C 2.486992 1.481737 0.000000 4 C 2.896284 2.546103 1.521583 0.000000 5 C 2.425058 2.817524 2.546103 1.481737 0.000000 6 C 1.448054 2.425058 2.896284 2.486992 1.342006 7 H 1.099995 2.137751 3.494681 3.994880 3.392193 8 H 2.133677 1.101140 2.190641 3.526571 3.918604 9 H 3.208127 2.120223 1.125394 2.167274 3.293308 10 H 3.682457 3.293874 2.167253 1.125390 2.120258 11 H 3.438210 3.918604 3.526571 2.190641 1.101140 12 H 2.185229 3.392193 3.994880 3.494681 2.137751 13 H 3.681805 3.293309 2.167274 1.125394 2.120224 14 H 3.208519 2.120258 1.125389 2.167254 3.293875 6 7 8 9 10 6 C 0.000000 7 H 2.185229 0.000000 8 H 3.438210 2.496293 0.000000 9 H 3.681802 4.129518 2.505432 0.000000 10 H 3.208516 4.754893 4.194791 2.254578 0.000000 11 H 2.133678 4.311644 5.019638 4.194148 2.505121 12 H 1.099995 2.462089 4.311644 4.754106 4.129851 13 H 3.208131 4.754109 4.194147 2.886593 1.802085 14 H 3.682460 4.129855 2.505119 1.802085 2.885974 11 12 13 14 11 H 0.000000 12 H 2.496293 0.000000 13 H 2.505429 4.129522 0.000000 14 H 4.194790 4.754897 2.254579 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.279193 0.724027 -0.000117 2 6 0 0.125019 1.408762 -0.000092 3 6 0 -1.207527 0.760791 0.000235 4 6 0 -1.207527 -0.760791 -0.000227 5 6 0 0.125019 -1.408762 0.000088 6 6 0 1.279193 -0.724027 0.000111 7 1 0 2.255370 1.231044 -0.000306 8 1 0 0.111492 2.509819 -0.000244 9 1 0 -1.773107 1.127028 0.901623 10 1 0 -1.773853 -1.127549 0.900476 11 1 0 0.111491 -2.509819 0.000233 12 1 0 2.255370 -1.231045 0.000297 13 1 0 -1.773116 -1.127029 -0.901609 14 1 0 -1.773862 1.127550 -0.900462 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1437789 5.0134823 2.6252273 ********************************************************************** 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) Virtual (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 -- -1.41828 -1.15926 -1.15914 -0.87923 -0.83145 Alpha occ. eigenvalues -- -0.63815 -0.60793 -0.57512 -0.55091 -0.51307 Alpha occ. eigenvalues -- -0.49031 -0.45801 -0.43045 -0.42036 -0.41930 Alpha occ. eigenvalues -- -0.32077 Alpha virt. eigenvalues -- 0.01695 0.08305 0.14068 0.14200 0.14627 Alpha virt. eigenvalues -- 0.15706 0.16136 0.16393 0.17318 0.17706 Alpha virt. eigenvalues -- 0.18068 0.19098 0.19316 0.21425 0.21476 Alpha virt. eigenvalues -- 0.22623 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.139223 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.154032 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.127759 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.127759 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.154032 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.139223 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.873027 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878261 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.913848 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.913850 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878261 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873027 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.913848 0.000000 14 H 0.000000 0.913850 Mulliken atomic charges: 1 1 C -0.139223 2 C -0.154032 3 C -0.127759 4 C -0.127759 5 C -0.154032 6 C -0.139223 7 H 0.126973 8 H 0.121739 9 H 0.086152 10 H 0.086150 11 H 0.121739 12 H 0.126973 13 H 0.086152 14 H 0.086150 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012250 2 C -0.032293 3 C 0.044543 4 C 0.044543 5 C -0.032293 6 C -0.012250 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4555 Y= 0.0000 Z= 0.0000 Tot= 0.4555 N-N= 1.315824186750D+02 E-N=-2.211805777979D+02 KE=-2.018487627909D+01 1|1|UNPC-CHWS-LAP72|FOpt|RAM1|ZDO|C6H8|ECM10|04-Dec-2012|0||# opt am1 geom=connectivity||cyclohexadiene AM1 opt||0,1|C,1.2822175913,0.724049 8247,-0.0001158648|C,0.1280314986,1.4087641768,-0.0000904995|C,-1.2045 032163,0.7607698244,0.0002360751|C,-1.2044760799,-0.7608127407,-0.0002 26038|C,0.1280817332,-1.408759562,0.0000891524|C,1.2822434073,-0.72400 40495,0.0001124195|H,2.2583854235,1.2310847835,-0.0003051284|H,0.11448 46334,2.5098211959,-0.0002428221|H,-1.7700894397,1.1269967634,0.901624 5129|H,-1.7707949633,-1.1275806943,0.9004769536|H,0.1145740989,-2.5098 170626,0.0002345998|H,2.2584293228,-1.2310041926,0.0002985143|H,-1.770 058525,-1.1270602857,-0.9016082289|H,-1.7708444849,1.1275180188,-0.900 460646||Version=EM64W-G09RevC.01|State=1-A|HF=0.027958|RMSD=3.773e-009 |RMSF=2.548e-005|Dipole=-0.1792165,-0.0000032,0.0000007|PG=C01 [X(C6H8 )]||@ THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 04 15:39:39 2012.