Entering Link 1 = C:\G09W\l1.exe PID= 1940. 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 05-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\2nd diels alder\Cy clohexadiene_opt_AM1.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_opt_SE_AM1 ------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.52459 0.34426 0. C 0.87057 0.34426 0. C 1.56811 1.55201 0. C 0.87045 2.76052 -0.0012 C -0.52437 2.76044 -0.00168 C -1.22197 1.55224 -0.00068 H -1.07435 -0.60805 0.00045 H 1.42008 -0.60825 0.00132 H 2.66779 1.55209 0.00063 H 1.18634 3.30886 0.86161 H -0.84087 3.30898 0.86078 H -2.32158 1.55242 -0.00086 H 1.18693 3.30749 -0.86466 H -0.84027 3.30722 -0.86548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,8) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,9) 1.0997 estimate D2E/DX2 ! ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! ! R9 R(4,10) 1.07 estimate D2E/DX2 ! ! R10 R(4,13) 1.07 estimate D2E/DX2 ! ! R11 R(5,6) 1.3951 estimate D2E/DX2 ! ! R12 R(5,11) 1.07 estimate D2E/DX2 ! ! R13 R(5,14) 1.07 estimate D2E/DX2 ! ! R14 R(6,12) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,9) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A11 A(3,4,10) 107.1891 estimate D2E/DX2 ! ! A12 A(3,4,13) 107.1891 estimate D2E/DX2 ! ! A13 A(5,4,10) 107.1891 estimate D2E/DX2 ! ! A14 A(5,4,13) 107.1891 estimate D2E/DX2 ! ! A15 A(10,4,13) 107.5441 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A17 A(4,5,11) 107.1866 estimate D2E/DX2 ! ! A18 A(4,5,14) 107.1866 estimate D2E/DX2 ! ! A19 A(6,5,11) 107.1866 estimate D2E/DX2 ! ! A20 A(6,5,14) 107.1866 estimate D2E/DX2 ! ! A21 A(11,5,14) 107.5423 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.008 estimate D2E/DX2 ! ! A24 A(5,6,12) 119.992 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9532 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.9892 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9798 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 179.9619 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9777 estimate D2E/DX2 ! ! D12 D(8,2,3,9) 0.041 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 122.4278 estimate D2E/DX2 ! ! D15 D(2,3,4,13) -122.3596 estimate D2E/DX2 ! ! D16 D(9,3,4,5) -179.9846 estimate D2E/DX2 ! ! D17 D(9,3,4,10) -57.5909 estimate D2E/DX2 ! ! D18 D(9,3,4,13) 57.6217 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 122.409 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -122.3828 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -122.3806 estimate D2E/DX2 ! ! D23 D(10,4,5,11) 0.0153 estimate D2E/DX2 ! ! D24 D(10,4,5,14) 115.2235 estimate D2E/DX2 ! ! D25 D(13,4,5,6) 122.4068 estimate D2E/DX2 ! ! D26 D(13,4,5,11) -115.1973 estimate D2E/DX2 ! ! D27 D(13,4,5,14) 0.0109 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D29 D(4,5,6,12) 179.9881 estimate D2E/DX2 ! ! D30 D(11,5,6,1) -122.4335 estimate D2E/DX2 ! ! D31 D(11,5,6,12) 57.5922 estimate D2E/DX2 ! ! D32 D(14,5,6,1) 122.3583 estimate D2E/DX2 ! ! D33 D(14,5,6,12) -57.616 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 -0.524590 0.344262 0.000000 2 6 0 0.870570 0.344262 0.000000 3 6 0 1.568108 1.552013 0.000000 4 6 0 0.870454 2.760522 -0.001199 5 6 0 -0.524371 2.760444 -0.001678 6 6 0 -1.221972 1.552238 -0.000682 7 1 0 -1.074349 -0.608055 0.000450 8 1 0 1.420078 -0.608251 0.001315 9 1 0 2.667788 1.552093 0.000634 10 1 0 1.186340 3.308856 0.861613 11 1 0 -0.840867 3.308981 0.860782 12 1 0 -2.321576 1.552421 -0.000862 13 1 0 1.186933 3.307486 -0.864664 14 1 0 -0.840274 3.307216 -0.865475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 2.165414 1.099655 2.165330 3.413316 3.889601 9 H 3.413229 2.165375 1.099680 2.165806 3.413209 10 H 3.529657 3.103370 1.993645 1.070000 1.993129 11 H 3.103311 3.529805 3.103392 1.993097 1.070000 12 H 2.165365 3.413128 3.889684 3.412999 2.165471 13 H 3.529540 3.102970 1.993645 1.070000 1.993129 14 H 3.102869 3.529183 3.103238 1.993097 1.070000 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.412938 2.494427 0.000000 9 H 3.889760 4.320860 2.494768 0.000000 10 H 3.103100 4.603750 4.017272 2.454015 0.000000 11 H 1.993366 4.017195 4.603831 4.017109 2.027207 12 H 1.099604 2.494641 4.320704 4.989364 4.016766 13 H 3.103254 4.603616 4.017122 2.454195 1.726278 14 H 1.993366 4.016710 4.603411 4.017101 2.662706 11 12 13 14 11 H 0.000000 12 H 2.453657 0.000000 13 H 2.662544 4.016969 0.000000 14 H 1.726259 2.453797 2.027207 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 1.269069 0.698307 -0.000001 2 6 0 1.269825 -0.696853 0.000354 3 6 0 0.062453 -1.395046 -0.000232 4 6 0 -1.146435 -0.698047 0.000025 5 6 0 -1.147113 0.696778 0.000149 6 6 0 0.060714 1.395034 -0.000261 7 1 0 2.221087 1.248582 0.000011 8 1 0 2.222637 -1.245844 -0.000219 9 1 0 0.062969 -2.494726 -0.000586 10 1 0 -1.694052 -1.014450 -0.863054 11 1 0 -1.695276 1.012757 -0.862739 12 1 0 0.059935 2.494638 -0.000361 13 1 0 -1.693773 -1.014603 0.863224 14 1 0 -1.694603 1.012604 0.863520 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4409645 5.3307359 2.7816654 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 133.9730956660 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) = 0.813773205887E-01 A.U. after 12 cycles Convg = 0.4864D-08 -V/T = 1.0040 ********************************************************************** 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 -- -1.48772 -1.19550 -1.16993 -0.87566 -0.85087 Alpha occ. eigenvalues -- -0.65135 -0.61420 -0.60136 -0.56325 -0.51298 Alpha occ. eigenvalues -- -0.50308 -0.46326 -0.43089 -0.42571 -0.41655 Alpha occ. eigenvalues -- -0.30351 Alpha virt. eigenvalues -- 0.00397 0.07983 0.14363 0.14374 0.14762 Alpha virt. eigenvalues -- 0.16032 0.16112 0.17675 0.17962 0.18746 Alpha virt. eigenvalues -- 0.18833 0.18915 0.20072 0.21531 0.21658 Alpha virt. eigenvalues -- 0.22496 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.144313 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.144279 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.158492 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.119415 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.119422 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158479 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 0.873329 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.873351 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.872159 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.916153 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.916147 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872183 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 0.916144 0.000000 14 H 0.000000 0.916133 Mulliken atomic charges: 1 1 C -0.144313 2 C -0.144279 3 C -0.158492 4 C -0.119415 5 C -0.119422 6 C -0.158479 7 H 0.126671 8 H 0.126649 9 H 0.127841 10 H 0.083847 11 H 0.083853 12 H 0.127817 13 H 0.083856 14 H 0.083867 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017642 2 C -0.017630 3 C -0.030651 4 C 0.048288 5 C 0.048298 6 C -0.030662 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5165 Y= -0.0001 Z= -0.0003 Tot= 0.5165 N-N= 1.339730956660D+02 E-N=-2.252541552081D+02 KE=-2.039766446375D+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 -0.071835059 0.035896137 -0.000060033 2 6 0.071795218 0.035744783 0.000125388 3 6 0.015589633 -0.131355186 0.000031195 4 6 0.075766609 0.037650822 0.000012909 5 6 -0.075584918 0.037918184 -0.000044062 6 6 -0.015675838 -0.131745717 0.000059452 7 1 0.000538573 -0.000139319 0.000006314 8 1 -0.000531686 -0.000114007 -0.000037764 9 1 0.000114545 0.000348015 0.000000019 10 1 0.022251530 0.028885800 0.038377511 11 1 -0.022275490 0.028916671 0.038367438 12 1 -0.000179177 0.000336329 0.000014437 13 1 0.022277503 0.028824535 -0.038408420 14 1 -0.022251441 0.028832953 -0.038444384 ------------------------------------------------------------------- Cartesian Forces: Max 0.131745717 RMS 0.041834268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.151361155 RMS 0.029995579 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 --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04372 0.04619 0.06580 Eigenvalues --- 0.06793 0.11021 0.11026 0.11065 0.13263 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22024 0.22121 0.33718 0.33720 0.33725 Eigenvalues --- 0.33726 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.42148 0.42220 0.46412 0.46453 0.46466 Eigenvalues --- 0.46497 RFO step: Lambda=-1.17507318D-01 EMin= 2.15195105D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.642 Iteration 1 RMS(Cart)= 0.05658865 RMS(Int)= 0.00069422 Iteration 2 RMS(Cart)= 0.00090102 RMS(Int)= 0.00023862 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00023862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.05590 0.00000 0.05513 0.05472 2.69119 R2 2.63584 -0.03866 0.00000 -0.04592 -0.04613 2.58971 R3 2.07796 -0.00015 0.00000 -0.00021 -0.00021 2.07775 R4 2.63562 -0.03854 0.00000 -0.04580 -0.04601 2.58961 R5 2.07805 -0.00017 0.00000 -0.00024 -0.00024 2.07781 R6 2.63697 0.09813 0.00000 0.11171 0.11190 2.74888 R7 2.07809 0.00011 0.00000 0.00016 0.00016 2.07826 R8 2.63584 0.15136 0.00000 0.17354 0.17395 2.80978 R9 2.02201 0.05232 0.00000 0.06862 0.06862 2.09062 R10 2.02201 0.05232 0.00000 0.06862 0.06862 2.09062 R11 2.63643 0.09847 0.00000 0.11201 0.11220 2.74863 R12 2.02201 0.05234 0.00000 0.06864 0.06864 2.09065 R13 2.02201 0.05234 0.00000 0.06864 0.06864 2.09065 R14 2.07795 0.00018 0.00000 0.00025 0.00025 2.07820 A1 2.09437 0.01966 0.00000 0.01954 0.01885 2.11322 A2 2.09435 -0.01039 0.00000 -0.01106 -0.01071 2.08363 A3 2.09447 -0.00927 0.00000 -0.00848 -0.00813 2.08634 A4 2.09455 0.01966 0.00000 0.01952 0.01882 2.11337 A5 2.09406 -0.01037 0.00000 -0.01100 -0.01065 2.08341 A6 2.09458 -0.00929 0.00000 -0.00851 -0.00816 2.08641 A7 2.09429 0.01160 0.00000 0.02144 0.02135 2.11564 A8 2.09462 -0.00544 0.00000 -0.00988 -0.00984 2.08478 A9 2.09427 -0.00616 0.00000 -0.01155 -0.01151 2.08276 A10 2.09429 -0.03121 0.00000 -0.04092 -0.04013 2.05416 A11 1.87080 0.00667 0.00000 0.00439 0.00445 1.87525 A12 1.87080 0.00668 0.00000 0.00440 0.00445 1.87526 A13 1.87080 0.01336 0.00000 0.02411 0.02382 1.89462 A14 1.87080 0.01335 0.00000 0.02408 0.02379 1.89459 A15 1.87700 -0.00783 0.00000 -0.01557 -0.01583 1.86117 A16 2.09448 -0.03125 0.00000 -0.04097 -0.04018 2.05430 A17 1.87076 0.01336 0.00000 0.02410 0.02381 1.89456 A18 1.87076 0.01335 0.00000 0.02408 0.02379 1.89455 A19 1.87076 0.00670 0.00000 0.00445 0.00450 1.87526 A20 1.87076 0.00669 0.00000 0.00442 0.00447 1.87523 A21 1.87697 -0.00784 0.00000 -0.01558 -0.01584 1.86113 A22 2.09440 0.01154 0.00000 0.02139 0.02130 2.11569 A23 2.09453 -0.00542 0.00000 -0.00988 -0.00984 2.08470 A24 2.09426 -0.00612 0.00000 -0.01150 -0.01146 2.08280 D1 0.00056 -0.00001 0.00000 -0.00008 -0.00008 0.00049 D2 3.14078 0.00002 0.00000 0.00007 0.00007 3.14085 D3 -3.14112 0.00000 0.00000 -0.00004 -0.00004 -3.14116 D4 -0.00091 0.00003 0.00000 0.00011 0.00011 -0.00080 D5 0.00026 0.00002 0.00000 0.00003 0.00003 0.00029 D6 3.14140 0.00002 0.00000 0.00007 0.00007 3.14147 D7 -3.14124 0.00001 0.00000 -0.00001 -0.00001 -3.14125 D8 -0.00010 0.00001 0.00000 0.00003 0.00003 -0.00007 D9 -0.00099 0.00002 0.00000 0.00009 0.00009 -0.00090 D10 3.14093 0.00001 0.00000 0.00006 0.00006 3.14098 D11 -3.14120 -0.00001 0.00000 -0.00006 -0.00006 -3.14126 D12 0.00072 -0.00002 0.00000 -0.00009 -0.00009 0.00062 D13 0.00060 -0.00002 0.00000 -0.00006 -0.00006 0.00054 D14 2.13677 0.00126 0.00000 0.00681 0.00693 2.14370 D15 -2.13558 -0.00128 0.00000 -0.00689 -0.00701 -2.14259 D16 -3.14132 -0.00001 0.00000 -0.00002 -0.00002 -3.14134 D17 -1.00515 0.00127 0.00000 0.00684 0.00697 -0.99818 D18 1.00569 -0.00127 0.00000 -0.00685 -0.00698 0.99871 D19 0.00023 -0.00001 0.00000 -0.00002 -0.00002 0.00021 D20 2.13644 -0.00198 0.00000 -0.00274 -0.00288 2.13356 D21 -2.13598 0.00199 0.00000 0.00275 0.00289 -2.13309 D22 -2.13594 0.00198 0.00000 0.00272 0.00286 -2.13308 D23 0.00027 0.00000 0.00000 0.00001 0.00001 0.00028 D24 2.01103 0.00397 0.00000 0.00550 0.00577 2.01680 D25 2.13640 -0.00200 0.00000 -0.00279 -0.00292 2.13348 D26 -2.01057 -0.00397 0.00000 -0.00551 -0.00578 -2.01635 D27 0.00019 0.00000 0.00000 -0.00001 -0.00001 0.00018 D28 -0.00066 0.00002 0.00000 0.00005 0.00004 -0.00061 D29 3.14138 0.00001 0.00000 0.00001 0.00000 3.14139 D30 -2.13687 -0.00126 0.00000 -0.00681 -0.00694 -2.14381 D31 1.00517 -0.00126 0.00000 -0.00685 -0.00698 0.99819 D32 2.13556 0.00127 0.00000 0.00685 0.00698 2.14254 D33 -1.00559 0.00126 0.00000 0.00682 0.00694 -0.99865 Item Value Threshold Converged? Maximum Force 0.151361 0.000450 NO RMS Force 0.029996 0.000300 NO Maximum Displacement 0.154707 0.001800 NO RMS Displacement 0.056514 0.001200 NO Predicted change in Energy=-5.652658D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539091 0.336600 0.000004 2 6 0 0.885028 0.336607 0.000072 3 6 0 1.592593 1.510170 0.000028 4 6 0 0.916499 2.798148 -0.001211 5 6 0 -0.570374 2.798109 -0.001719 6 6 0 -1.246519 1.510306 -0.000680 7 1 0 -1.078557 -0.621458 0.000457 8 1 0 1.424300 -0.621595 0.001341 9 1 0 2.691909 1.478746 0.000666 10 1 0 1.268207 3.358175 0.885691 11 1 0 -0.922660 3.358382 0.884815 12 1 0 -2.345809 1.478939 -0.000830 13 1 0 1.268782 3.356780 -0.888764 14 1 0 -0.922039 3.356581 -0.889636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424119 0.000000 3 C 2.433381 1.370364 0.000000 4 C 2.859713 2.461742 1.454644 0.000000 5 C 2.461709 2.859579 2.517383 1.486874 0.000000 6 C 1.370416 2.433323 2.839112 2.517377 1.454514 7 H 1.099499 2.184846 3.417437 3.959034 3.457122 8 H 2.184729 1.099530 2.138398 3.457240 3.958928 9 H 3.426931 2.137592 1.099766 2.211991 3.518980 10 H 3.630521 3.171911 2.074788 1.106311 2.116968 11 H 3.171937 3.630651 3.244262 2.116935 1.106325 12 H 2.137562 3.426840 3.938526 3.518945 2.211873 13 H 3.630399 3.171551 2.074794 1.106311 2.116945 14 H 3.171497 3.630057 3.244088 2.116925 1.106325 6 7 8 9 10 6 C 0.000000 7 H 2.138370 0.000000 8 H 3.417349 2.502857 0.000000 9 H 3.938555 4.315932 2.453215 0.000000 10 H 3.244090 4.704085 4.079830 2.518422 0.000000 11 H 2.074698 4.079892 4.704143 4.168916 2.190868 12 H 1.099738 2.453079 4.315781 5.037719 4.168761 13 H 3.244210 4.703944 4.079698 2.518609 1.774455 14 H 2.074672 4.079406 4.703725 4.168876 2.819391 11 12 13 14 11 H 0.000000 12 H 2.518339 0.000000 13 H 2.819220 4.168931 0.000000 14 H 1.774452 2.518460 2.190821 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 1.274856 0.711303 0.000014 2 6 0 1.273945 -0.712815 0.000320 3 6 0 0.099933 -1.419635 -0.000209 4 6 0 -1.187615 -0.742724 0.000017 5 6 0 -1.186633 0.744150 0.000134 6 6 0 0.101600 1.419476 -0.000249 7 1 0 2.233257 1.250160 0.000039 8 1 0 2.231805 -1.252696 -0.000185 9 1 0 0.130660 -2.518972 -0.000538 10 1 0 -1.747292 -1.094310 -0.887154 11 1 0 -1.746108 1.096557 -0.886856 12 1 0 0.133665 2.518747 -0.000368 13 1 0 -1.747046 -1.094417 0.887301 14 1 0 -1.745456 1.096403 0.887596 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1699742 5.1290390 2.6607445 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 132.1575236754 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) = 0.346084412149E-01 A.U. after 11 cycles Convg = 0.6330D-08 -V/T = 1.0017 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 -0.033744559 0.023201723 -0.000046968 2 6 0.033730487 0.023104488 0.000106434 3 6 -0.012433793 -0.052093372 -0.000023308 4 6 0.016812084 0.008341258 0.000011312 5 6 -0.016767252 0.008458760 0.000002087 6 6 0.012417619 -0.052237726 0.000005245 7 1 0.001982998 -0.001559957 0.000006628 8 1 -0.001975521 -0.001539992 -0.000032742 9 1 -0.000553964 0.003787487 -0.000002760 10 1 0.006083750 0.009196154 0.012041280 11 1 -0.006090844 0.009200839 0.012032780 12 1 0.000529796 0.003788662 0.000009786 13 1 0.006094118 0.009176502 -0.012052133 14 1 -0.006084918 0.009175172 -0.012057641 ------------------------------------------------------------------- Cartesian Forces: Max 0.052237726 RMS 0.016119378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.031155813 RMS 0.008803695 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= -4.68D-02 DEPred=-5.65D-02 R= 8.27D-01 SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0224D-01 Trust test= 8.27D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04490 0.04721 0.06573 Eigenvalues --- 0.06812 0.10770 0.10803 0.10866 0.13041 Eigenvalues --- 0.15935 0.16000 0.16000 0.16000 0.21860 Eigenvalues --- 0.22000 0.22049 0.33716 0.33720 0.33724 Eigenvalues --- 0.33726 0.37230 0.37230 0.37230 0.37841 Eigenvalues --- 0.42281 0.42952 0.45091 0.46432 0.46465 Eigenvalues --- 0.67156 RFO step: Lambda=-4.97360368D-03 EMin= 2.15198208D-02 Quartic linear search produced a step of 0.47514. Iteration 1 RMS(Cart)= 0.02611022 RMS(Int)= 0.00041238 Iteration 2 RMS(Cart)= 0.00046544 RMS(Int)= 0.00024915 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00024915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69119 0.01660 0.02600 0.00597 0.03150 2.72269 R2 2.58971 -0.02635 -0.02192 -0.05183 -0.07400 2.51571 R3 2.07775 0.00039 -0.00010 0.00182 0.00172 2.07948 R4 2.58961 -0.02631 -0.02186 -0.05177 -0.07388 2.51574 R5 2.07781 0.00037 -0.00011 0.00179 0.00167 2.07948 R6 2.74888 0.02467 0.05317 -0.00154 0.05184 2.80072 R7 2.07826 -0.00066 0.00008 -0.00297 -0.00290 2.07536 R8 2.80978 0.03116 0.08265 -0.02386 0.05927 2.86905 R9 2.09062 0.01624 0.03260 0.01224 0.04485 2.13547 R10 2.09062 0.01624 0.03260 0.01225 0.04485 2.13547 R11 2.74863 0.02478 0.05331 -0.00148 0.05204 2.80067 R12 2.09065 0.01624 0.03262 0.01222 0.04483 2.13549 R13 2.09065 0.01624 0.03262 0.01223 0.04484 2.13549 R14 2.07820 -0.00064 0.00012 -0.00294 -0.00282 2.07539 A1 2.11322 0.00319 0.00896 -0.01321 -0.00504 2.10818 A2 2.08363 -0.00418 -0.00509 -0.01548 -0.02018 2.06346 A3 2.08634 0.00100 -0.00387 0.02868 0.02521 2.11155 A4 2.11337 0.00317 0.00894 -0.01333 -0.00517 2.10819 A5 2.08341 -0.00416 -0.00506 -0.01530 -0.01997 2.06343 A6 2.08641 0.00099 -0.00388 0.02863 0.02514 2.11156 A7 2.11564 0.00723 0.01014 0.02994 0.03998 2.15562 A8 2.08478 0.00030 -0.00467 0.01935 0.01473 2.09951 A9 2.08276 -0.00753 -0.00547 -0.04929 -0.05471 2.02806 A10 2.05416 -0.01039 -0.01907 -0.01662 -0.03480 2.01936 A11 1.87525 0.00320 0.00211 0.01128 0.01329 1.88854 A12 1.87526 0.00320 0.00212 0.01128 0.01330 1.88855 A13 1.89462 0.00338 0.01132 -0.00141 0.00970 1.90433 A14 1.89459 0.00338 0.01130 -0.00147 0.00962 1.90422 A15 1.86117 -0.00228 -0.00752 -0.00187 -0.00957 1.85160 A16 2.05430 -0.01041 -0.01909 -0.01672 -0.03492 2.01938 A17 1.89456 0.00339 0.01131 -0.00139 0.00972 1.90429 A18 1.89455 0.00338 0.01130 -0.00143 0.00967 1.90422 A19 1.87526 0.00321 0.00214 0.01135 0.01339 1.88866 A20 1.87523 0.00320 0.00212 0.01125 0.01327 1.88849 A21 1.86113 -0.00229 -0.00752 -0.00186 -0.00957 1.85156 A22 2.11569 0.00722 0.01012 0.02993 0.03995 2.15564 A23 2.08470 0.00031 -0.00468 0.01939 0.01477 2.09947 A24 2.08280 -0.00753 -0.00544 -0.04933 -0.05472 2.02808 D1 0.00049 -0.00001 -0.00004 -0.00072 -0.00075 -0.00026 D2 3.14085 0.00002 0.00003 0.00062 0.00064 3.14149 D3 -3.14116 -0.00001 -0.00002 -0.00041 -0.00043 -3.14159 D4 -0.00080 0.00002 0.00005 0.00092 0.00096 0.00017 D5 0.00029 0.00001 0.00001 0.00015 0.00016 0.00045 D6 3.14147 0.00001 0.00003 0.00048 0.00052 -3.14119 D7 -3.14125 0.00000 0.00000 -0.00015 -0.00017 -3.14142 D8 -0.00007 0.00001 0.00001 0.00018 0.00019 0.00012 D9 -0.00090 0.00002 0.00004 0.00083 0.00088 -0.00002 D10 3.14098 0.00001 0.00003 0.00055 0.00057 3.14156 D11 -3.14126 -0.00001 -0.00003 -0.00048 -0.00052 3.14141 D12 0.00062 -0.00002 -0.00004 -0.00076 -0.00082 -0.00020 D13 0.00054 -0.00001 -0.00003 -0.00040 -0.00043 0.00011 D14 2.14370 -0.00025 0.00330 -0.00479 -0.00145 2.14225 D15 -2.14259 0.00023 -0.00333 0.00406 0.00070 -2.14189 D16 -3.14134 0.00000 -0.00001 -0.00011 -0.00012 -3.14147 D17 -0.99818 -0.00024 0.00331 -0.00449 -0.00115 -0.99933 D18 0.99871 0.00024 -0.00332 0.00436 0.00100 0.99971 D19 0.00021 0.00000 -0.00001 -0.00014 -0.00015 0.00006 D20 2.13356 -0.00045 -0.00137 0.00180 0.00039 2.13396 D21 -2.13309 0.00045 0.00137 -0.00190 -0.00048 -2.13358 D22 -2.13308 0.00044 0.00136 -0.00203 -0.00063 -2.13371 D23 0.00028 0.00000 0.00000 -0.00009 -0.00009 0.00019 D24 2.01680 0.00090 0.00274 -0.00379 -0.00097 2.01584 D25 2.13348 -0.00046 -0.00139 0.00171 0.00028 2.13375 D26 -2.01635 -0.00090 -0.00275 0.00365 0.00082 -2.01553 D27 0.00018 0.00000 -0.00001 -0.00005 -0.00006 0.00012 D28 -0.00061 0.00001 0.00002 0.00026 0.00027 -0.00034 D29 3.14139 0.00000 0.00000 -0.00009 -0.00009 3.14130 D30 -2.14381 0.00025 -0.00330 0.00462 0.00128 -2.14252 D31 0.99819 0.00024 -0.00332 0.00427 0.00092 0.99912 D32 2.14254 -0.00024 0.00332 -0.00425 -0.00090 2.14163 D33 -0.99865 -0.00025 0.00330 -0.00460 -0.00126 -0.99991 Item Value Threshold Converged? Maximum Force 0.031156 0.000450 NO RMS Force 0.008804 0.000300 NO Maximum Displacement 0.063578 0.001800 NO RMS Displacement 0.026048 0.001200 NO Predicted change in Energy=-5.807963D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.547429 0.333199 -0.000038 2 6 0 0.893359 0.333144 0.000547 3 6 0 1.574881 1.476738 0.000017 4 6 0 0.932176 2.812209 -0.001213 5 6 0 -0.586060 2.812248 -0.001707 6 6 0 -1.228842 1.476844 -0.000821 7 1 0 -1.067930 -0.636327 0.000440 8 1 0 1.413766 -0.636439 0.001287 9 1 0 2.673071 1.467164 0.000504 10 1 0 1.301852 3.382761 0.901453 11 1 0 -0.956252 3.383001 0.900630 12 1 0 -2.327048 1.467318 -0.000884 13 1 0 1.302324 3.381338 -0.904586 14 1 0 -0.955598 3.381293 -0.905395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440788 0.000000 3 C 2.410784 1.331270 0.000000 4 C 2.886992 2.479369 1.482077 0.000000 5 C 2.479351 2.886978 2.540326 1.518236 0.000000 6 C 1.331258 2.410765 2.803723 2.540315 1.482051 7 H 1.100411 2.187814 3.383711 3.986581 3.482080 8 H 2.187803 1.100416 2.119311 3.482112 3.986572 9 H 3.414308 2.110303 1.098232 2.199969 3.525790 10 H 3.678634 3.206035 2.126042 1.130042 2.169192 11 H 3.206186 3.678700 3.294173 2.169167 1.130050 12 H 2.110277 3.414289 3.901940 3.525801 2.199972 13 H 3.678443 3.205932 2.126051 1.130044 2.169112 14 H 3.205799 3.678394 3.293998 2.169123 1.130054 6 7 8 9 10 6 C 0.000000 7 H 2.119289 0.000000 8 H 3.383688 2.481696 0.000000 9 H 3.901926 4.291826 2.451734 0.000000 10 H 3.294090 4.751922 4.120291 2.522194 0.000000 11 H 2.126113 4.120414 4.752020 4.201505 2.258103 12 H 1.098247 2.451673 4.291792 5.000119 4.201434 13 H 3.294039 4.751717 4.120140 2.522340 1.806039 14 H 2.125992 4.120004 4.751645 4.201403 2.891501 11 12 13 14 11 H 0.000000 12 H 2.522232 0.000000 13 H 2.891362 4.201487 0.000000 14 H 1.806027 2.522363 2.257922 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 1.272697 0.720324 0.000109 2 6 0 1.272615 -0.720464 -0.000019 3 6 0 0.128956 -1.401877 -0.000070 4 6 0 -1.206454 -0.759046 0.000026 5 6 0 -1.206349 0.759191 0.000038 6 6 0 0.129117 1.401846 -0.000121 7 1 0 2.242273 1.240733 0.000142 8 1 0 2.242149 -1.240963 0.000083 9 1 0 0.138426 -2.500069 -0.000202 10 1 0 -1.776412 -1.128953 -0.902921 11 1 0 -1.776437 1.129150 -0.902815 12 1 0 0.138747 2.500050 -0.000400 13 1 0 -1.776248 -1.128853 0.903119 14 1 0 -1.775989 1.129069 0.903212 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1792121 5.0380473 2.6415892 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 131.7730380626 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) = 0.286215340520E-01 A.U. after 11 cycles Convg = 0.4188D-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 0.000349866 -0.014263837 0.000033175 2 6 -0.000337121 -0.014255849 -0.000018339 3 6 0.007271632 0.013167647 -0.000003486 4 6 0.004301141 0.003320027 0.000000011 5 6 -0.004294253 0.003347464 -0.000004628 6 6 -0.007299415 0.013168117 -0.000010513 7 1 0.001307934 -0.001442187 -0.000000784 8 1 -0.001307296 -0.001437684 0.000007884 9 1 0.002639453 0.002573447 -0.000001405 10 1 -0.000859723 -0.001687680 -0.002172969 11 1 0.000858261 -0.001697698 -0.002174636 12 1 -0.002631992 0.002577329 -0.000008434 13 1 -0.000852112 -0.001684911 0.002175990 14 1 0.000853624 -0.001684185 0.002178135 ------------------------------------------------------------------- Cartesian Forces: Max 0.014263837 RMS 0.004847751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018071044 RMS 0.003447003 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.99D-03 DEPred=-5.81D-03 R= 1.03D+00 SS= 1.41D+00 RLast= 2.11D-01 DXNew= 8.4853D-01 6.3182D-01 Trust test= 1.03D+00 RLast= 2.11D-01 DXMaxT set to 6.32D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04609 0.04809 0.06598 Eigenvalues --- 0.06850 0.10517 0.10556 0.10621 0.12849 Eigenvalues --- 0.14657 0.16000 0.16000 0.16001 0.21640 Eigenvalues --- 0.21998 0.22000 0.33658 0.33721 0.33723 Eigenvalues --- 0.33735 0.37230 0.37230 0.37230 0.37731 Eigenvalues --- 0.42184 0.43912 0.46421 0.46463 0.52513 Eigenvalues --- 0.58381 RFO step: Lambda=-1.27972970D-03 EMin= 2.15205236D-02 Quartic linear search produced a step of -0.14678. Iteration 1 RMS(Cart)= 0.01209287 RMS(Int)= 0.00007778 Iteration 2 RMS(Cart)= 0.00007992 RMS(Int)= 0.00002648 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72269 0.00728 -0.00462 0.02161 0.01704 2.73973 R2 2.51571 0.01807 0.01086 0.01922 0.03011 2.54582 R3 2.07948 0.00065 -0.00025 0.00201 0.00175 2.08123 R4 2.51574 0.01805 0.01084 0.01919 0.03006 2.54579 R5 2.07948 0.00065 -0.00025 0.00199 0.00174 2.08123 R6 2.80072 0.00038 -0.00761 0.01139 0.00376 2.80447 R7 2.07536 0.00262 0.00043 0.00612 0.00655 2.08191 R8 2.86905 0.00357 -0.00870 0.01863 0.00988 2.87893 R9 2.13547 -0.00287 -0.00658 0.00281 -0.00377 2.13170 R10 2.13547 -0.00287 -0.00658 0.00281 -0.00377 2.13170 R11 2.80067 0.00039 -0.00764 0.01146 0.00379 2.80447 R12 2.13549 -0.00288 -0.00658 0.00279 -0.00379 2.13170 R13 2.13549 -0.00287 -0.00658 0.00281 -0.00377 2.13172 R14 2.07539 0.00261 0.00041 0.00612 0.00653 2.08192 A1 2.10818 -0.00191 0.00074 -0.00417 -0.00334 2.10484 A2 2.06346 -0.00095 0.00296 -0.01272 -0.00980 2.05366 A3 2.11155 0.00286 -0.00370 0.01688 0.01314 2.12469 A4 2.10819 -0.00191 0.00076 -0.00420 -0.00336 2.10484 A5 2.06343 -0.00095 0.00293 -0.01266 -0.00977 2.05367 A6 2.11156 0.00286 -0.00369 0.01686 0.01312 2.12468 A7 2.15562 -0.00078 -0.00587 0.00526 -0.00060 2.15502 A8 2.09951 0.00308 -0.00216 0.01881 0.01664 2.11615 A9 2.02806 -0.00231 0.00803 -0.02406 -0.01604 2.01202 A10 2.01936 0.00270 0.00511 -0.00104 0.00397 2.02334 A11 1.88854 -0.00100 -0.00195 -0.00027 -0.00220 1.88634 A12 1.88855 -0.00100 -0.00195 -0.00031 -0.00224 1.88631 A13 1.90433 -0.00065 -0.00142 0.00133 -0.00008 1.90425 A14 1.90422 -0.00064 -0.00141 0.00136 -0.00003 1.90419 A15 1.85160 0.00044 0.00140 -0.00113 0.00028 1.85188 A16 2.01938 0.00269 0.00513 -0.00108 0.00395 2.02333 A17 1.90429 -0.00064 -0.00143 0.00136 -0.00005 1.90424 A18 1.90422 -0.00064 -0.00142 0.00137 -0.00004 1.90419 A19 1.88866 -0.00100 -0.00197 -0.00032 -0.00227 1.88639 A20 1.88849 -0.00100 -0.00195 -0.00027 -0.00220 1.88630 A21 1.85156 0.00044 0.00140 -0.00111 0.00030 1.85186 A22 2.15564 -0.00079 -0.00586 0.00523 -0.00062 2.15502 A23 2.09947 0.00309 -0.00217 0.01885 0.01667 2.11614 A24 2.02808 -0.00231 0.00803 -0.02408 -0.01605 2.01203 D1 -0.00026 0.00001 0.00011 0.00012 0.00023 -0.00003 D2 3.14149 0.00000 -0.00009 0.00015 0.00005 3.14155 D3 -3.14159 0.00000 0.00006 -0.00003 0.00003 -3.14156 D4 0.00017 -0.00001 -0.00014 -0.00001 -0.00015 0.00002 D5 0.00045 -0.00001 -0.00002 -0.00022 -0.00024 0.00021 D6 -3.14119 -0.00001 -0.00008 -0.00011 -0.00019 -3.14138 D7 -3.14142 0.00000 0.00002 -0.00006 -0.00003 -3.14145 D8 0.00012 0.00000 -0.00003 0.00005 0.00002 0.00014 D9 -0.00002 0.00000 -0.00013 0.00006 -0.00007 -0.00010 D10 3.14156 -0.00001 -0.00008 -0.00003 -0.00012 3.14144 D11 3.14141 0.00000 0.00008 0.00003 0.00011 3.14151 D12 -0.00020 0.00000 0.00012 -0.00006 0.00007 -0.00014 D13 0.00011 0.00000 0.00006 -0.00013 -0.00007 0.00004 D14 2.14225 0.00025 0.00021 0.00067 0.00089 2.14313 D15 -2.14189 -0.00026 -0.00010 -0.00094 -0.00105 -2.14294 D16 -3.14147 0.00000 0.00002 -0.00004 -0.00003 -3.14149 D17 -0.99933 0.00026 0.00017 0.00076 0.00093 -0.99840 D18 0.99971 -0.00026 -0.00015 -0.00086 -0.00100 0.99871 D19 0.00006 0.00000 0.00002 0.00004 0.00006 0.00011 D20 2.13396 0.00009 -0.00006 -0.00008 -0.00015 2.13381 D21 -2.13358 -0.00009 0.00007 0.00009 0.00017 -2.13341 D22 -2.13371 -0.00009 0.00009 0.00009 0.00018 -2.13353 D23 0.00019 0.00000 0.00001 -0.00003 -0.00002 0.00017 D24 2.01584 -0.00019 0.00014 0.00014 0.00029 2.01613 D25 2.13375 0.00010 -0.00004 -0.00005 -0.00009 2.13366 D26 -2.01553 0.00019 -0.00012 -0.00017 -0.00029 -2.01582 D27 0.00012 0.00000 0.00001 0.00001 0.00002 0.00014 D28 -0.00034 0.00000 -0.00004 0.00013 0.00009 -0.00025 D29 3.14130 0.00000 0.00001 0.00003 0.00004 3.14134 D30 -2.14252 -0.00026 -0.00019 -0.00065 -0.00084 -2.14336 D31 0.99912 -0.00026 -0.00014 -0.00075 -0.00089 0.99823 D32 2.14163 0.00026 0.00013 0.00096 0.00109 2.14272 D33 -0.99991 0.00026 0.00019 0.00085 0.00104 -0.99887 Item Value Threshold Converged? Maximum Force 0.018071 0.000450 NO RMS Force 0.003447 0.000300 NO Maximum Displacement 0.047116 0.001800 NO RMS Displacement 0.012083 0.001200 NO Predicted change in Energy=-8.253086D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551933 0.320128 0.000063 2 6 0 0.897870 0.320074 0.000500 3 6 0 1.583645 1.479642 -0.000036 4 6 0 0.934789 2.814344 -0.001206 5 6 0 -0.588676 2.814407 -0.001729 6 6 0 -1.237629 1.479756 -0.000852 7 1 0 -1.063342 -0.655274 0.000569 8 1 0 1.409212 -0.655361 0.001296 9 1 0 2.685273 1.492067 0.000432 10 1 0 1.303717 3.383735 0.899999 11 1 0 -0.958170 3.383980 0.899130 12 1 0 -2.339262 1.492250 -0.000992 13 1 0 1.304274 3.382385 -0.903040 14 1 0 -0.957497 3.382359 -0.903900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449803 0.000000 3 C 2.430055 1.347176 0.000000 4 C 2.903698 2.494544 1.484064 0.000000 5 C 2.494550 2.903708 2.549624 1.523466 0.000000 6 C 1.347189 2.430066 2.821274 2.549613 1.484059 7 H 1.101339 2.190356 3.400648 4.003846 3.501999 8 H 2.190358 1.101338 2.142117 3.501991 4.003855 9 H 3.442810 2.137376 1.101697 2.193766 3.530910 10 H 3.693104 3.218669 2.124617 1.128045 2.172188 11 H 3.218779 3.693229 3.300883 2.172184 1.128045 12 H 2.137386 3.442822 3.922927 3.530912 2.193775 13 H 3.693037 3.218586 2.124593 1.128049 2.172147 14 H 3.218524 3.692955 3.300713 2.172152 1.128056 6 7 8 9 10 6 C 0.000000 7 H 2.142133 0.000000 8 H 3.400662 2.472554 0.000000 9 H 3.922921 4.320091 2.497956 0.000000 10 H 3.300774 4.767131 4.139215 2.509248 0.000000 11 H 2.124649 4.139329 4.767272 4.202579 2.261887 12 H 1.101704 2.497966 4.320104 5.024534 4.202475 13 H 3.300789 4.767054 4.139110 2.509327 1.803040 14 H 2.124586 4.139052 4.766957 4.202474 2.892601 11 12 13 14 11 H 0.000000 12 H 2.509238 0.000000 13 H 2.892485 4.202577 0.000000 14 H 1.803031 2.509388 2.261771 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 1.283832 0.725028 0.000032 2 6 0 1.283978 -0.724775 0.000032 3 6 0 0.124453 -1.410624 -0.000042 4 6 0 -1.210291 -0.761852 -0.000011 5 6 0 -1.210450 0.761614 0.000052 6 6 0 0.124160 1.410651 -0.000079 7 1 0 2.259202 1.236499 0.000060 8 1 0 2.259446 -1.236055 0.000079 9 1 0 0.112098 -2.512252 -0.000186 10 1 0 -1.779022 -1.131088 -0.901506 11 1 0 -1.779410 1.130799 -0.901320 12 1 0 0.111596 2.512283 -0.000280 13 1 0 -1.778945 -1.131100 0.901534 14 1 0 -1.779062 1.130670 0.901711 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1292152 4.9852970 2.6137952 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 131.4127503338 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) = 0.280878473488E-01 A.U. after 10 cycles Convg = 0.3190D-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 -0.001209877 0.005850188 -0.000001258 2 6 0.001201463 0.005837454 -0.000008446 3 6 -0.004289368 -0.004009727 0.000006384 4 6 0.000208559 -0.000703010 -0.000001684 5 6 -0.000207339 -0.000698199 -0.000005202 6 6 0.004291855 -0.004027022 0.000007261 7 1 0.000776198 0.001075004 0.000001036 8 1 -0.000776583 0.001073325 0.000000755 9 1 -0.000685502 0.000036628 -0.000003861 10 1 -0.000810403 -0.001118281 -0.001190087 11 1 0.000810714 -0.001121716 -0.001189204 12 1 0.000690134 0.000037053 -0.000004211 13 1 -0.000807980 -0.001114658 0.001192979 14 1 0.000808128 -0.001117040 0.001195539 ------------------------------------------------------------------- Cartesian Forces: Max 0.005850188 RMS 0.001946633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007716140 RMS 0.001585454 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.34D-04 DEPred=-8.25D-04 R= 6.47D-01 SS= 1.41D+00 RLast= 6.37D-02 DXNew= 1.0626D+00 1.9123D-01 Trust test= 6.47D-01 RLast= 6.37D-02 DXMaxT set to 6.32D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04597 0.04795 0.06591 Eigenvalues --- 0.06843 0.10550 0.10579 0.10663 0.12875 Eigenvalues --- 0.13795 0.16000 0.16000 0.16006 0.21800 Eigenvalues --- 0.22000 0.22002 0.33607 0.33722 0.33723 Eigenvalues --- 0.33899 0.37230 0.37230 0.37230 0.37896 Eigenvalues --- 0.42225 0.44134 0.46418 0.46461 0.55554 Eigenvalues --- 0.83314 RFO step: Lambda=-8.81546978D-05 EMin= 2.15207380D-02 Quartic linear search produced a step of -0.25830. Iteration 1 RMS(Cart)= 0.00359285 RMS(Int)= 0.00000233 Iteration 2 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73973 -0.00301 -0.00440 0.00012 -0.00428 2.73545 R2 2.54582 -0.00772 -0.00778 -0.00117 -0.00895 2.53687 R3 2.08123 -0.00131 -0.00045 -0.00226 -0.00272 2.07851 R4 2.54579 -0.00770 -0.00776 -0.00116 -0.00892 2.53687 R5 2.08123 -0.00131 -0.00045 -0.00226 -0.00271 2.07852 R6 2.80447 -0.00331 -0.00097 -0.00356 -0.00453 2.79995 R7 2.08191 -0.00069 -0.00169 0.00063 -0.00106 2.08085 R8 2.87893 -0.00295 -0.00255 -0.00017 -0.00273 2.87621 R9 2.13170 -0.00178 0.00098 -0.00469 -0.00372 2.12798 R10 2.13170 -0.00178 0.00097 -0.00469 -0.00371 2.12799 R11 2.80447 -0.00331 -0.00098 -0.00354 -0.00452 2.79995 R12 2.13170 -0.00178 0.00098 -0.00470 -0.00372 2.12798 R13 2.13172 -0.00178 0.00098 -0.00469 -0.00372 2.12800 R14 2.08192 -0.00069 -0.00169 0.00062 -0.00107 2.08085 A1 2.10484 0.00071 0.00086 0.00083 0.00169 2.10653 A2 2.05366 -0.00055 0.00253 -0.00392 -0.00139 2.05228 A3 2.12469 -0.00016 -0.00339 0.00309 -0.00031 2.12438 A4 2.10484 0.00071 0.00087 0.00083 0.00170 2.10653 A5 2.05367 -0.00055 0.00252 -0.00392 -0.00140 2.05227 A6 2.12468 -0.00016 -0.00339 0.00309 -0.00030 2.12438 A7 2.15502 -0.00034 0.00016 -0.00199 -0.00184 2.15318 A8 2.11615 0.00021 -0.00430 0.00486 0.00056 2.11671 A9 2.01202 0.00012 0.00414 -0.00287 0.00128 2.01329 A10 2.02334 -0.00038 -0.00103 0.00116 0.00014 2.02347 A11 1.88634 0.00013 0.00057 -0.00116 -0.00060 1.88575 A12 1.88631 0.00013 0.00058 -0.00117 -0.00059 1.88572 A13 1.90425 -0.00002 0.00002 -0.00051 -0.00049 1.90376 A14 1.90419 -0.00002 0.00001 -0.00048 -0.00047 1.90372 A15 1.85188 0.00020 -0.00007 0.00230 0.00223 1.85411 A16 2.02333 -0.00037 -0.00102 0.00117 0.00015 2.02348 A17 1.90424 -0.00002 0.00001 -0.00049 -0.00048 1.90376 A18 1.90419 -0.00002 0.00001 -0.00048 -0.00047 1.90372 A19 1.88639 0.00013 0.00059 -0.00120 -0.00062 1.88577 A20 1.88630 0.00013 0.00057 -0.00116 -0.00059 1.88571 A21 1.85186 0.00021 -0.00008 0.00231 0.00224 1.85410 A22 2.15502 -0.00033 0.00016 -0.00200 -0.00184 2.15318 A23 2.11614 0.00021 -0.00431 0.00487 0.00056 2.11670 A24 2.01203 0.00012 0.00415 -0.00287 0.00127 2.01330 D1 -0.00003 0.00000 -0.00006 0.00010 0.00004 0.00001 D2 3.14155 0.00000 -0.00001 0.00000 -0.00002 3.14153 D3 -3.14156 0.00000 -0.00001 0.00004 0.00004 -3.14152 D4 0.00002 0.00000 0.00004 -0.00006 -0.00002 -0.00001 D5 0.00021 0.00000 0.00006 -0.00009 -0.00003 0.00018 D6 -3.14138 0.00000 0.00005 -0.00011 -0.00006 -3.14144 D7 -3.14145 0.00000 0.00001 -0.00003 -0.00002 -3.14147 D8 0.00014 0.00000 0.00000 -0.00005 -0.00005 0.00009 D9 -0.00010 0.00000 0.00002 -0.00005 -0.00003 -0.00013 D10 3.14144 0.00000 0.00003 -0.00002 0.00001 3.14145 D11 3.14151 0.00000 -0.00003 0.00006 0.00003 3.14155 D12 -0.00014 0.00000 -0.00002 0.00009 0.00007 -0.00007 D13 0.00004 0.00000 0.00002 -0.00002 0.00000 0.00005 D14 2.14313 -0.00019 -0.00023 -0.00078 -0.00101 2.14212 D15 -2.14294 0.00019 0.00027 0.00072 0.00099 -2.14195 D16 -3.14149 0.00000 0.00001 -0.00004 -0.00003 -3.14153 D17 -0.99840 -0.00019 -0.00024 -0.00081 -0.00105 -0.99945 D18 0.99871 0.00019 0.00026 0.00070 0.00095 0.99966 D19 0.00011 0.00000 -0.00002 0.00003 0.00001 0.00013 D20 2.13381 -0.00011 0.00004 -0.00112 -0.00108 2.13273 D21 -2.13341 0.00011 -0.00004 0.00111 0.00106 -2.13235 D22 -2.13353 0.00011 -0.00005 0.00114 0.00109 -2.13244 D23 0.00017 0.00000 0.00001 -0.00001 -0.00001 0.00016 D24 2.01613 0.00022 -0.00008 0.00222 0.00214 2.01827 D25 2.13366 -0.00011 0.00002 -0.00107 -0.00105 2.13262 D26 -2.01582 -0.00022 0.00008 -0.00222 -0.00214 -2.01797 D27 0.00014 0.00000 0.00000 0.00001 0.00000 0.00014 D28 -0.00025 0.00000 -0.00002 0.00003 0.00000 -0.00024 D29 3.14134 0.00000 -0.00001 0.00004 0.00003 3.14138 D30 -2.14336 0.00019 0.00022 0.00081 0.00102 -2.14234 D31 0.99823 0.00019 0.00023 0.00082 0.00105 0.99928 D32 2.14272 -0.00019 -0.00028 -0.00070 -0.00098 2.14174 D33 -0.99887 -0.00018 -0.00027 -0.00068 -0.00095 -0.99982 Item Value Threshold Converged? Maximum Force 0.007716 0.000450 NO RMS Force 0.001585 0.000300 NO Maximum Displacement 0.011138 0.001800 NO RMS Displacement 0.003593 0.001200 NO Predicted change in Energy=-1.154540D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550804 0.325457 0.000073 2 6 0 0.896733 0.325403 0.000481 3 6 0 1.582068 1.479745 -0.000041 4 6 0 0.934072 2.812202 -0.001205 5 6 0 -0.587951 2.812257 -0.001734 6 6 0 -1.236047 1.479849 -0.000851 7 1 0 -1.060194 -0.649380 0.000603 8 1 0 1.406047 -0.649474 0.001303 9 1 0 2.683147 1.490914 0.000399 10 1 0 1.301833 3.379723 0.899198 11 1 0 -0.956294 3.379950 0.898321 12 1 0 -2.337127 1.491091 -0.001027 13 1 0 1.302416 3.378399 -0.902208 14 1 0 -0.955628 3.378356 -0.903077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447537 0.000000 3 C 2.425185 1.342456 0.000000 4 C 2.896336 2.487080 1.481669 0.000000 5 C 2.487078 2.896331 2.546483 1.522023 0.000000 6 C 1.342454 2.425180 2.818115 2.546484 1.481668 7 H 1.099902 2.186268 3.393335 3.994953 3.493701 8 H 2.186265 1.099903 2.136482 3.493704 3.994949 9 H 3.437547 2.133000 1.101136 2.192047 3.527894 10 H 3.683644 3.209466 2.120632 1.126079 2.169097 11 H 3.209549 3.683759 3.295620 2.169093 1.126078 12 H 2.132992 3.437540 3.919211 3.527899 2.192052 13 H 3.683611 3.209394 2.120612 1.126083 2.169069 14 H 3.209324 3.683501 3.295466 2.169071 1.126088 6 7 8 9 10 6 C 0.000000 7 H 2.136479 0.000000 8 H 3.393329 2.466241 0.000000 9 H 3.919210 4.312014 2.492438 0.000000 10 H 3.295519 4.756082 4.129347 2.506685 0.000000 11 H 2.120650 4.129430 4.756212 4.197648 2.258127 12 H 1.101137 2.492424 4.312003 5.020274 4.197542 13 H 3.295562 4.756048 4.129265 2.506734 1.801407 14 H 2.120607 4.129192 4.755925 4.197546 2.888655 11 12 13 14 11 H 0.000000 12 H 2.506654 0.000000 13 H 2.888543 4.197657 0.000000 14 H 1.801399 2.506791 2.258044 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 1.279346 0.723727 0.000022 2 6 0 1.279297 -0.723810 0.000047 3 6 0 0.124906 -1.409062 -0.000043 4 6 0 -1.207505 -0.760972 -0.000017 5 6 0 -1.207452 0.761052 0.000057 6 6 0 0.125002 1.409052 -0.000076 7 1 0 2.254220 1.233048 0.000029 8 1 0 2.254138 -1.233194 0.000067 9 1 0 0.113659 -2.510141 -0.000162 10 1 0 -1.774415 -1.128962 -0.900711 11 1 0 -1.774482 1.129165 -0.900510 12 1 0 0.113839 2.510133 -0.000238 13 1 0 -1.774366 -1.129006 0.900696 14 1 0 -1.774163 1.129038 0.900889 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1413690 5.0132430 2.6244662 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 131.5686017749 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) = 0.279628149593E-01 A.U. after 9 cycles Convg = 0.2791D-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 -0.000502882 0.000451190 0.000000693 2 6 0.000505883 0.000452454 0.000001678 3 6 -0.000446490 -0.000439069 0.000001087 4 6 0.000118757 0.000450438 -0.000001993 5 6 -0.000119565 0.000454225 -0.000004257 6 6 0.000443588 -0.000436845 0.000000509 7 1 0.000198210 -0.000171339 0.000001277 8 1 -0.000197980 -0.000170808 -0.000000331 9 1 -0.000043633 0.000192423 -0.000002614 10 1 -0.000304615 -0.000244044 -0.000198916 11 1 0.000304651 -0.000245438 -0.000198100 12 1 0.000043766 0.000193759 -0.000002468 13 1 -0.000303099 -0.000242594 0.000201141 14 1 0.000303409 -0.000244350 0.000202293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505883 RMS 0.000272465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000688613 RMS 0.000170997 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 Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.25D-04 DEPred=-1.15D-04 R= 1.08D+00 SS= 1.41D+00 RLast= 1.88D-02 DXNew= 1.0626D+00 5.6384D-02 Trust test= 1.08D+00 RLast= 1.88D-02 DXMaxT set to 6.32D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04600 0.04799 0.06593 Eigenvalues --- 0.06736 0.10547 0.10576 0.10679 0.12872 Eigenvalues --- 0.13063 0.15973 0.16000 0.16000 0.21957 Eigenvalues --- 0.22000 0.22006 0.33682 0.33722 0.33723 Eigenvalues --- 0.34053 0.36648 0.37230 0.37230 0.37230 Eigenvalues --- 0.42222 0.44093 0.46457 0.47260 0.54768 Eigenvalues --- 0.79833 RFO step: Lambda=-7.02835201D-06 EMin= 2.15206684D-02 Quartic linear search produced a step of 0.07518. Iteration 1 RMS(Cart)= 0.00108497 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73545 0.00002 -0.00032 0.00067 0.00035 2.73580 R2 2.53687 -0.00039 -0.00067 -0.00014 -0.00081 2.53606 R3 2.07851 0.00006 -0.00020 0.00033 0.00012 2.07864 R4 2.53687 -0.00039 -0.00067 -0.00015 -0.00082 2.53605 R5 2.07852 0.00006 -0.00020 0.00033 0.00012 2.07864 R6 2.79995 -0.00012 -0.00034 0.00046 0.00012 2.80007 R7 2.08085 -0.00004 -0.00008 0.00002 -0.00006 2.08078 R8 2.87621 -0.00069 -0.00020 -0.00052 -0.00072 2.87548 R9 2.12798 -0.00038 -0.00028 -0.00075 -0.00103 2.12695 R10 2.12799 -0.00038 -0.00028 -0.00075 -0.00103 2.12696 R11 2.79995 -0.00012 -0.00034 0.00046 0.00012 2.80006 R12 2.12798 -0.00038 -0.00028 -0.00075 -0.00103 2.12695 R13 2.12800 -0.00038 -0.00028 -0.00076 -0.00104 2.12696 R14 2.08085 -0.00004 -0.00008 0.00002 -0.00006 2.08078 A1 2.10653 -0.00008 0.00013 -0.00032 -0.00020 2.10634 A2 2.05228 -0.00023 -0.00010 -0.00175 -0.00185 2.05042 A3 2.12438 0.00030 -0.00002 0.00207 0.00205 2.12643 A4 2.10653 -0.00008 0.00013 -0.00033 -0.00020 2.10634 A5 2.05227 -0.00023 -0.00011 -0.00174 -0.00185 2.05042 A6 2.12438 0.00030 -0.00002 0.00207 0.00205 2.12643 A7 2.15318 0.00006 -0.00014 0.00048 0.00034 2.15352 A8 2.11671 0.00017 0.00004 0.00128 0.00132 2.11804 A9 2.01329 -0.00023 0.00010 -0.00176 -0.00167 2.01163 A10 2.02347 0.00002 0.00001 -0.00015 -0.00014 2.02333 A11 1.88575 0.00006 -0.00004 0.00052 0.00047 1.88622 A12 1.88572 0.00006 -0.00004 0.00052 0.00048 1.88620 A13 1.90376 -0.00013 -0.00004 -0.00111 -0.00114 1.90262 A14 1.90372 -0.00013 -0.00004 -0.00110 -0.00113 1.90258 A15 1.85411 0.00013 0.00017 0.00151 0.00168 1.85579 A16 2.02348 0.00002 0.00001 -0.00016 -0.00015 2.02333 A17 1.90376 -0.00013 -0.00004 -0.00111 -0.00114 1.90261 A18 1.90372 -0.00013 -0.00004 -0.00109 -0.00113 1.90259 A19 1.88577 0.00006 -0.00005 0.00051 0.00046 1.88623 A20 1.88571 0.00006 -0.00004 0.00052 0.00048 1.88618 A21 1.85410 0.00013 0.00017 0.00152 0.00169 1.85579 A22 2.15318 0.00006 -0.00014 0.00048 0.00034 2.15352 A23 2.11670 0.00017 0.00004 0.00129 0.00134 2.11804 A24 2.01330 -0.00023 0.00010 -0.00177 -0.00168 2.01163 D1 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 D2 3.14153 0.00000 0.00000 0.00004 0.00004 3.14157 D3 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D4 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D5 0.00018 0.00000 0.00000 -0.00005 -0.00005 0.00012 D6 -3.14144 0.00000 0.00000 -0.00004 -0.00005 -3.14149 D7 -3.14147 0.00000 0.00000 -0.00004 -0.00004 -3.14152 D8 0.00009 0.00000 0.00000 -0.00003 -0.00003 0.00006 D9 -0.00013 0.00000 0.00000 0.00004 0.00004 -0.00009 D10 3.14145 0.00000 0.00000 0.00004 0.00005 3.14149 D11 3.14155 0.00000 0.00000 0.00001 0.00001 3.14156 D12 -0.00007 0.00000 0.00001 0.00001 0.00002 -0.00005 D13 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D14 2.14212 -0.00011 -0.00008 -0.00120 -0.00128 2.14085 D15 -2.14195 0.00010 0.00007 0.00109 0.00117 -2.14078 D16 -3.14153 0.00000 0.00000 -0.00005 -0.00005 -3.14158 D17 -0.99945 -0.00011 -0.00008 -0.00120 -0.00128 -1.00074 D18 0.99966 0.00010 0.00007 0.00109 0.00116 1.00082 D19 0.00013 0.00000 0.00000 0.00000 0.00001 0.00013 D20 2.13273 -0.00001 -0.00008 -0.00031 -0.00040 2.13233 D21 -2.13235 0.00001 0.00008 0.00029 0.00037 -2.13198 D22 -2.13244 0.00001 0.00008 0.00031 0.00039 -2.13205 D23 0.00016 0.00000 0.00000 -0.00001 -0.00001 0.00015 D24 2.01827 0.00001 0.00016 0.00060 0.00076 2.01902 D25 2.13262 0.00000 -0.00008 -0.00028 -0.00036 2.13226 D26 -2.01797 -0.00001 -0.00016 -0.00060 -0.00076 -2.01873 D27 0.00014 0.00000 0.00000 0.00001 0.00001 0.00015 D28 -0.00024 0.00000 0.00000 0.00004 0.00004 -0.00020 D29 3.14138 0.00000 0.00000 0.00003 0.00004 3.14141 D30 -2.14234 0.00011 0.00008 0.00121 0.00128 -2.14105 D31 0.99928 0.00011 0.00008 0.00120 0.00128 1.00056 D32 2.14174 -0.00010 -0.00007 -0.00109 -0.00116 2.14058 D33 -0.99982 -0.00011 -0.00007 -0.00110 -0.00117 -1.00099 Item Value Threshold Converged? Maximum Force 0.000689 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.003184 0.001800 NO RMS Displacement 0.001085 0.001200 YES Predicted change in Energy=-4.149912D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550895 0.325578 0.000095 2 6 0 0.896828 0.325523 0.000498 3 6 0 1.581710 1.479626 -0.000055 4 6 0 0.933880 2.812233 -0.001203 5 6 0 -0.587761 2.812291 -0.001739 6 6 0 -1.235692 1.479734 -0.000871 7 1 0 -1.058509 -0.650258 0.000652 8 1 0 1.404369 -0.650351 0.001317 9 1 0 2.682738 1.492472 0.000337 10 1 0 1.300243 3.379343 0.899347 11 1 0 -0.954714 3.379565 0.898467 12 1 0 -2.336719 1.492662 -0.001090 13 1 0 1.300845 3.378060 -0.902321 14 1 0 -0.954052 3.378014 -0.903199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447723 0.000000 3 C 2.424837 1.342020 0.000000 4 C 2.896207 2.486987 1.481731 0.000000 5 C 2.486987 2.896208 2.546096 1.521641 0.000000 6 C 1.342023 2.424839 2.817402 2.546095 1.481730 7 H 1.099968 2.185290 3.392222 3.994805 3.494404 8 H 2.185290 1.099967 2.137347 3.494403 3.994806 9 H 3.437735 2.133364 1.101103 2.190953 3.526767 10 H 3.682506 3.208815 2.120631 1.125534 2.167502 11 H 3.208891 3.682625 3.294018 2.167500 1.125533 12 H 2.133367 3.437737 3.918451 3.526767 2.190953 13 H 3.682518 3.208783 2.120618 1.125538 2.167481 14 H 3.208713 3.682407 3.293879 2.167485 1.125540 6 7 8 9 10 6 C 0.000000 7 H 2.137350 0.000000 8 H 3.392224 2.462878 0.000000 9 H 3.918451 4.311406 2.495178 0.000000 10 H 3.293915 4.754898 4.129859 2.505952 0.000000 11 H 2.120641 4.129930 4.755036 4.195093 2.254957 12 H 1.101103 2.495181 4.311409 5.019457 4.194979 13 H 3.293975 4.754919 4.129815 2.505965 1.801669 14 H 2.120609 4.129750 4.754789 4.194984 2.886351 11 12 13 14 11 H 0.000000 12 H 2.505902 0.000000 13 H 2.886240 4.195094 0.000000 14 H 1.801666 2.506017 2.254897 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 1.279194 0.723887 0.000008 2 6 0 1.279224 -0.723835 0.000039 3 6 0 0.125110 -1.408698 -0.000027 4 6 0 -1.207487 -0.760845 -0.000026 5 6 0 -1.207519 0.760796 0.000054 6 6 0 0.125049 1.408704 -0.000056 7 1 0 2.255039 1.231485 -0.000004 8 1 0 2.255090 -1.231393 0.000070 9 1 0 0.112246 -2.509726 -0.000099 10 1 0 -1.773959 -1.127469 -0.900872 11 1 0 -1.774143 1.127488 -0.900667 12 1 0 0.112140 2.509731 -0.000176 13 1 0 -1.773964 -1.127530 0.900797 14 1 0 -1.773880 1.127367 0.900999 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1441812 5.0133281 2.6252484 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 131.5820658512 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) = 0.279581516268E-01 A.U. after 8 cycles Convg = 0.4877D-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 -0.000172980 -0.000007096 0.000001085 2 6 0.000171041 -0.000009551 0.000001125 3 6 -0.000008564 0.000044753 0.000000359 4 6 0.000034850 0.000100572 -0.000001640 5 6 -0.000035023 0.000101374 -0.000002717 6 6 0.000010030 0.000041304 0.000000263 7 1 0.000035384 -0.000037239 0.000000533 8 1 -0.000035488 -0.000037458 -0.000000067 9 1 0.000011534 0.000039160 -0.000001622 10 1 -0.000022507 -0.000068955 -0.000001251 11 1 0.000022604 -0.000069180 -0.000000893 12 1 -0.000011243 0.000039087 -0.000001666 13 1 -0.000021378 -0.000068180 0.000003178 14 1 0.000021741 -0.000068591 0.000003314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172980 RMS 0.000052449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000148389 RMS 0.000030939 Search for a local minimum. Step number 6 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 6 DE= -4.66D-06 DEPred=-4.15D-06 R= 1.12D+00 SS= 1.41D+00 RLast= 7.52D-03 DXNew= 1.0626D+00 2.2548D-02 Trust test= 1.12D+00 RLast= 7.52D-03 DXMaxT set to 6.32D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04604 0.04803 0.06115 Eigenvalues --- 0.06598 0.10540 0.10571 0.11176 0.11970 Eigenvalues --- 0.12869 0.15940 0.16000 0.16000 0.22000 Eigenvalues --- 0.22009 0.22082 0.33721 0.33723 0.33744 Eigenvalues --- 0.34114 0.36447 0.37230 0.37230 0.37230 Eigenvalues --- 0.42220 0.43974 0.46457 0.48388 0.53923 Eigenvalues --- 0.80817 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.53430357D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14527 -0.14527 Iteration 1 RMS(Cart)= 0.00027416 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73580 0.00015 0.00005 0.00036 0.00041 2.73621 R2 2.53606 0.00004 -0.00012 0.00007 -0.00005 2.53601 R3 2.07864 0.00002 0.00002 0.00001 0.00003 2.07867 R4 2.53605 0.00005 -0.00012 0.00008 -0.00004 2.53601 R5 2.07864 0.00002 0.00002 0.00001 0.00003 2.07867 R6 2.80007 -0.00004 0.00002 -0.00007 -0.00005 2.80002 R7 2.08078 0.00001 -0.00001 0.00005 0.00004 2.08082 R8 2.87548 -0.00002 -0.00010 0.00014 0.00004 2.87552 R9 2.12695 -0.00004 -0.00015 -0.00002 -0.00017 2.12678 R10 2.12696 -0.00004 -0.00015 -0.00002 -0.00017 2.12679 R11 2.80006 -0.00004 0.00002 -0.00006 -0.00005 2.80002 R12 2.12695 -0.00004 -0.00015 -0.00002 -0.00017 2.12678 R13 2.12696 -0.00004 -0.00015 -0.00002 -0.00017 2.12679 R14 2.08078 0.00001 -0.00001 0.00004 0.00004 2.08082 A1 2.10634 -0.00002 -0.00003 -0.00002 -0.00005 2.10628 A2 2.05042 -0.00004 -0.00027 -0.00020 -0.00046 2.04996 A3 2.12643 0.00006 0.00030 0.00022 0.00052 2.12694 A4 2.10634 -0.00002 -0.00003 -0.00002 -0.00005 2.10628 A5 2.05042 -0.00004 -0.00027 -0.00020 -0.00047 2.04996 A6 2.12643 0.00006 0.00030 0.00022 0.00052 2.12694 A7 2.15352 -0.00001 0.00005 -0.00003 0.00002 2.15354 A8 2.11804 0.00004 0.00019 0.00020 0.00039 2.11843 A9 2.01163 -0.00004 -0.00024 -0.00017 -0.00041 2.01121 A10 2.02333 0.00003 -0.00002 0.00005 0.00003 2.02336 A11 1.88622 -0.00003 0.00007 -0.00033 -0.00027 1.88595 A12 1.88620 -0.00003 0.00007 -0.00033 -0.00026 1.88594 A13 1.90262 -0.00001 -0.00017 0.00013 -0.00004 1.90258 A14 1.90258 0.00000 -0.00016 0.00014 -0.00003 1.90256 A15 1.85579 0.00004 0.00024 0.00037 0.00062 1.85641 A16 2.02333 0.00003 -0.00002 0.00005 0.00003 2.02336 A17 1.90261 -0.00001 -0.00017 0.00013 -0.00004 1.90258 A18 1.90259 -0.00001 -0.00016 0.00014 -0.00003 1.90256 A19 1.88623 -0.00003 0.00007 -0.00034 -0.00027 1.88596 A20 1.88618 -0.00003 0.00007 -0.00032 -0.00026 1.88593 A21 1.85579 0.00004 0.00025 0.00038 0.00062 1.85641 A22 2.15352 -0.00001 0.00005 -0.00003 0.00002 2.15354 A23 2.11804 0.00004 0.00019 0.00020 0.00039 2.11843 A24 2.01163 -0.00004 -0.00024 -0.00017 -0.00042 2.01121 D1 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D2 3.14157 0.00000 0.00001 0.00002 0.00003 -3.14159 D3 -3.14152 0.00000 0.00000 -0.00001 -0.00001 -3.14153 D4 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D5 0.00012 0.00000 -0.00001 -0.00003 -0.00004 0.00008 D6 -3.14149 0.00000 -0.00001 -0.00003 -0.00004 -3.14153 D7 -3.14152 0.00000 -0.00001 -0.00002 -0.00003 -3.14154 D8 0.00006 0.00000 -0.00001 -0.00002 -0.00002 0.00003 D9 -0.00009 0.00000 0.00001 0.00002 0.00003 -0.00006 D10 3.14149 0.00000 0.00001 0.00002 0.00003 3.14152 D11 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D12 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D13 0.00000 0.00000 -0.00001 -0.00003 -0.00004 -0.00003 D14 2.14085 -0.00001 -0.00019 -0.00009 -0.00027 2.14057 D15 -2.14078 0.00001 0.00017 0.00001 0.00018 -2.14060 D16 -3.14158 0.00000 -0.00001 -0.00003 -0.00004 3.14157 D17 -1.00074 -0.00001 -0.00019 -0.00009 -0.00027 -1.00101 D18 1.00082 0.00001 0.00017 0.00001 0.00018 1.00101 D19 0.00013 0.00000 0.00000 0.00000 0.00001 0.00014 D20 2.13233 -0.00002 -0.00006 -0.00030 -0.00036 2.13197 D21 -2.13198 0.00002 0.00005 0.00029 0.00034 -2.13164 D22 -2.13205 0.00002 0.00006 0.00031 0.00036 -2.13168 D23 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D24 2.01902 0.00004 0.00011 0.00059 0.00070 2.01973 D25 2.13226 -0.00002 -0.00005 -0.00028 -0.00034 2.13192 D26 -2.01873 -0.00004 -0.00011 -0.00059 -0.00070 -2.01943 D27 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D28 -0.00020 0.00000 0.00001 0.00003 0.00003 -0.00017 D29 3.14141 0.00000 0.00001 0.00002 0.00003 3.14144 D30 -2.14105 0.00001 0.00019 0.00009 0.00027 -2.14078 D31 1.00056 0.00001 0.00019 0.00009 0.00027 1.00083 D32 2.14058 -0.00001 -0.00017 -0.00002 -0.00018 2.14039 D33 -1.00099 -0.00001 -0.00017 -0.00002 -0.00019 -1.00118 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001095 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-2.131341D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4477 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.342 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1 -DE/DX = 0.0 ! ! R4 R(2,3) 1.342 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4817 -DE/DX = 0.0 ! ! R7 R(3,9) 1.1011 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5216 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1255 -DE/DX = 0.0 ! ! R10 R(4,13) 1.1255 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4817 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1255 -DE/DX = 0.0 ! ! R13 R(5,14) 1.1255 -DE/DX = 0.0 ! ! R14 R(6,12) 1.1011 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6841 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.4806 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.8353 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 120.6841 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4806 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.8353 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 123.3876 -DE/DX = 0.0 ! ! A8 A(2,3,9) 121.3547 -DE/DX = 0.0 ! ! A9 A(4,3,9) 115.2577 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.9283 -DE/DX = 0.0 ! ! A11 A(3,4,10) 108.0723 -DE/DX = 0.0 ! ! A12 A(3,4,13) 108.0711 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.0119 -DE/DX = 0.0 ! ! A14 A(5,4,13) 109.01 -DE/DX = 0.0 ! ! A15 A(10,4,13) 106.3291 -DE/DX = 0.0 ! ! A16 A(4,5,6) 115.9283 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.0118 -DE/DX = 0.0 ! ! A18 A(4,5,14) 109.0103 -DE/DX = 0.0 ! ! A19 A(6,5,11) 108.0732 -DE/DX = 0.0 ! ! A20 A(6,5,14) 108.0703 -DE/DX = 0.0 ! ! A21 A(11,5,14) 106.3287 -DE/DX = 0.0 ! ! A22 A(1,6,5) 123.3876 -DE/DX = 0.0 ! ! A23 A(1,6,12) 121.3547 -DE/DX = 0.0 ! ! A24 A(5,6,12) 115.2578 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0016 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -180.0013 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9959 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0012 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0071 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9941 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9956 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0032 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.005 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 179.9943 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.998 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.0028 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0001 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 122.6614 -DE/DX = 0.0 ! ! D15 D(2,3,4,13) -122.6578 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 180.0008 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -57.3379 -DE/DX = 0.0 ! ! D18 D(9,3,4,13) 57.3429 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0076 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 122.1736 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -122.1535 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -122.1573 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 0.0087 -DE/DX = 0.0 ! ! D24 D(10,4,5,14) 115.6816 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) 122.1694 -DE/DX = 0.0 ! ! D26 D(13,4,5,11) -115.6645 -DE/DX = 0.0 ! ! D27 D(13,4,5,14) 0.0084 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -0.0115 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 179.9897 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -122.6734 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 57.3278 -DE/DX = 0.0 ! ! D32 D(14,5,6,1) 122.6461 -DE/DX = 0.0 ! ! D33 D(14,5,6,12) -57.3527 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550895 0.325578 0.000095 2 6 0 0.896828 0.325523 0.000498 3 6 0 1.581710 1.479626 -0.000055 4 6 0 0.933880 2.812233 -0.001203 5 6 0 -0.587761 2.812291 -0.001739 6 6 0 -1.235692 1.479734 -0.000871 7 1 0 -1.058509 -0.650258 0.000652 8 1 0 1.404369 -0.650351 0.001317 9 1 0 2.682738 1.492472 0.000337 10 1 0 1.300243 3.379343 0.899347 11 1 0 -0.954714 3.379565 0.898467 12 1 0 -2.336719 1.492662 -0.001090 13 1 0 1.300845 3.378060 -0.902321 14 1 0 -0.954052 3.378014 -0.903199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447723 0.000000 3 C 2.424837 1.342020 0.000000 4 C 2.896207 2.486987 1.481731 0.000000 5 C 2.486987 2.896208 2.546096 1.521641 0.000000 6 C 1.342023 2.424839 2.817402 2.546095 1.481730 7 H 1.099968 2.185290 3.392222 3.994805 3.494404 8 H 2.185290 1.099967 2.137347 3.494403 3.994806 9 H 3.437735 2.133364 1.101103 2.190953 3.526767 10 H 3.682506 3.208815 2.120631 1.125534 2.167502 11 H 3.208891 3.682625 3.294018 2.167500 1.125533 12 H 2.133367 3.437737 3.918451 3.526767 2.190953 13 H 3.682518 3.208783 2.120618 1.125538 2.167481 14 H 3.208713 3.682407 3.293879 2.167485 1.125540 6 7 8 9 10 6 C 0.000000 7 H 2.137350 0.000000 8 H 3.392224 2.462878 0.000000 9 H 3.918451 4.311406 2.495178 0.000000 10 H 3.293915 4.754898 4.129859 2.505952 0.000000 11 H 2.120641 4.129930 4.755036 4.195093 2.254957 12 H 1.101103 2.495181 4.311409 5.019457 4.194979 13 H 3.293975 4.754919 4.129815 2.505965 1.801669 14 H 2.120609 4.129750 4.754789 4.194984 2.886351 11 12 13 14 11 H 0.000000 12 H 2.505902 0.000000 13 H 2.886240 4.195094 0.000000 14 H 1.801666 2.506017 2.254897 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 1.279194 0.723887 0.000008 2 6 0 1.279224 -0.723835 0.000039 3 6 0 0.125110 -1.408698 -0.000027 4 6 0 -1.207487 -0.760845 -0.000026 5 6 0 -1.207519 0.760796 0.000054 6 6 0 0.125049 1.408704 -0.000056 7 1 0 2.255039 1.231485 -0.000004 8 1 0 2.255090 -1.231393 0.000070 9 1 0 0.112246 -2.509726 -0.000099 10 1 0 -1.773959 -1.127469 -0.900872 11 1 0 -1.774143 1.127488 -0.900667 12 1 0 0.112140 2.509731 -0.000176 13 1 0 -1.773964 -1.127530 0.900797 14 1 0 -1.773880 1.127367 0.900999 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1441812 5.0133281 2.6252484 ********************************************************************** 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 -- -1.41830 -1.15928 -1.15913 -0.87923 -0.83147 Alpha occ. eigenvalues -- -0.63820 -0.60793 -0.57500 -0.55091 -0.51307 Alpha occ. eigenvalues -- -0.49036 -0.45792 -0.43047 -0.42038 -0.41933 Alpha occ. eigenvalues -- -0.32074 Alpha virt. eigenvalues -- 0.01692 0.08306 0.14069 0.14203 0.14621 Alpha virt. eigenvalues -- 0.15706 0.16136 0.16396 0.17317 0.17706 Alpha virt. eigenvalues -- 0.18062 0.19097 0.19316 0.21425 0.21479 Alpha virt. eigenvalues -- 0.22622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.139197 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.139196 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.154000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.127725 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.127725 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154000 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 0.873050 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.873050 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.878267 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.913880 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913880 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878267 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 0.913881 0.000000 14 H 0.000000 0.913881 Mulliken atomic charges: 1 1 C -0.139197 2 C -0.139196 3 C -0.154000 4 C -0.127725 5 C -0.127725 6 C -0.154000 7 H 0.126950 8 H 0.126950 9 H 0.121733 10 H 0.086120 11 H 0.086120 12 H 0.121733 13 H 0.086119 14 H 0.086119 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012247 2 C -0.012247 3 C -0.032267 4 C 0.044514 5 C 0.044514 6 C -0.032267 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4559 Y= 0.0000 Z= 0.0000 Tot= 0.4559 N-N= 1.315820658512D+02 E-N=-2.211798804970D+02 KE=-2.018486915573D+01 1|1|UNPC-CHWS-276|FOpt|RAM1|ZDO|C6H8|LKB110|05-Feb-2013|0||# opt am1 g eom=connectivity||Cyclohexadiene_opt_SE_AM1||0,1|C,-0.5508949508,0.325 5776874,0.0000947631|C,0.8968277217,0.3255232421,0.0004980759|C,1.5817 102064,1.4796261202,-0.0000552965|C,0.9338801464,2.8122333041,-0.00120 32652|C,-0.587760848,2.812291109,-0.001739396|C,-1.2356919705,1.479733 9309,-0.0008714302|H,-1.0585091545,-0.6502584248,0.0006523805|H,1.4043 689377,-0.650350578,0.0013173639|H,2.6827377072,1.4924717816,0.0003373 312|H,1.3002434873,3.3793434376,0.8993474056|H,-0.9547135458,3.3795651 333,0.8984665179|H,-2.3367188112,1.4926615573,-0.0010902018|H,1.300844 691,3.3780596577,-0.9023212505|H,-0.9540524769,3.3780138716,-0.9031986 881||Version=EM64W-G09RevC.01|State=1-A|HF=0.0279582|RMSD=4.877e-009|R MSF=5.245e-005|Dipole=0.0000068,0.1793764,-0.0001248|PG=C01 [X(C6H8)]| |@ We're simply so accustomed to the marvels of everyday thought that we never wonder about it. -- Marvin Minsky in "Why people think computers are smart" Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 05 18:18:07 2013.