Entering Link 1 = C:\G09W\l1.exe PID= 160. 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 14-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\mh2710\Desktop\computatuonal module 3\cyclohexa-1-3-diene- opti.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; ------------------------ cyclohexa-1-3-diene-opti ------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.16014 -0.16014 0. C 1.23502 -0.16014 0. C 1.93256 1.04761 0. C 1.2349 2.25612 -0.0012 C -0.15992 2.25604 -0.00168 C -0.85752 1.04783 -0.00068 H -0.7099 -1.11246 0.00045 H 1.78453 -1.11266 0.00132 H 3.03224 1.04769 0.00063 H 1.7851 3.20826 -0.00126 H -0.47642 2.80458 0.86078 H -1.4901 1.04725 -0.86367 H -0.47583 2.80281 -0.86548 H -1.48971 1.04845 0.86259 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) 1.0997 estimate D2E/DX2 ! ! R10 R(5,6) 1.3951 estimate D2E/DX2 ! ! R11 R(5,11) 1.07 estimate D2E/DX2 ! ! R12 R(5,13) 1.07 estimate D2E/DX2 ! ! R13 R(6,12) 1.07 estimate D2E/DX2 ! ! R14 R(6,14) 1.07 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) 119.9811 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.0249 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A14 A(4,5,11) 107.1866 estimate D2E/DX2 ! ! A15 A(4,5,13) 107.1866 estimate D2E/DX2 ! ! A16 A(6,5,11) 107.1866 estimate D2E/DX2 ! ! A17 A(6,5,13) 107.1866 estimate D2E/DX2 ! ! A18 A(11,5,13) 107.5423 estimate D2E/DX2 ! ! A19 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A20 A(1,6,12) 107.1877 estimate D2E/DX2 ! ! A21 A(1,6,14) 107.1877 estimate D2E/DX2 ! ! A22 A(5,6,12) 107.1877 estimate D2E/DX2 ! ! A23 A(5,6,14) 107.1877 estimate D2E/DX2 ! ! A24 A(12,6,14) 107.5431 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) 122.4098 estimate D2E/DX2 ! ! D7 D(2,1,6,14) -122.3801 estimate D2E/DX2 ! ! D8 D(7,1,6,5) -179.9798 estimate D2E/DX2 ! ! D9 D(7,1,6,12) -57.5849 estimate D2E/DX2 ! ! D10 D(7,1,6,14) 57.6252 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 179.9619 estimate D2E/DX2 ! ! D13 D(8,2,3,4) -179.9777 estimate D2E/DX2 ! ! D14 D(8,2,3,9) 0.041 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D16 D(2,3,4,10) -179.9964 estimate D2E/DX2 ! ! D17 D(9,3,4,5) -179.9846 estimate D2E/DX2 ! ! D18 D(9,3,4,10) -0.0151 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(3,4,5,13) -122.3828 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -179.9563 estimate D2E/DX2 ! ! D23 D(10,4,5,11) -57.5604 estimate D2E/DX2 ! ! D24 D(10,4,5,13) 57.6477 estimate D2E/DX2 ! ! D25 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D26 D(4,5,6,12) -122.4326 estimate D2E/DX2 ! ! D27 D(4,5,6,14) 122.3573 estimate D2E/DX2 ! ! D28 D(11,5,6,1) -122.4335 estimate D2E/DX2 ! ! D29 D(11,5,6,12) 115.1715 estimate D2E/DX2 ! ! D30 D(11,5,6,14) -0.0386 estimate D2E/DX2 ! ! D31 D(13,5,6,1) 122.3583 estimate D2E/DX2 ! ! D32 D(13,5,6,12) -0.0366 estimate D2E/DX2 ! ! D33 D(13,5,6,14) -115.2467 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 -0.160142 -0.160142 0.000000 2 6 0 1.235018 -0.160142 0.000000 3 6 0 1.932556 1.047609 0.000000 4 6 0 1.234902 2.256118 -0.001199 5 6 0 -0.159923 2.256040 -0.001678 6 6 0 -0.857524 1.047834 -0.000682 7 1 0 -0.709901 -1.112459 0.000450 8 1 0 1.784526 -1.112655 0.001315 9 1 0 3.032236 1.047689 0.000634 10 1 0 1.785102 3.208261 -0.001258 11 1 0 -0.476419 2.804577 0.860782 12 1 0 -1.490095 1.047251 -0.863673 13 1 0 -0.475826 2.802811 -0.865475 14 1 0 -1.489707 1.048450 0.862594 --------------------------------------------------------------------- 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 3.889745 3.413024 2.165678 1.099680 2.165606 11 H 3.103311 3.529805 3.103392 1.993097 1.070000 12 H 1.993115 3.103220 3.529939 3.103358 1.993380 13 H 3.102869 3.529183 3.103238 1.993097 1.070000 14 H 1.993115 3.103045 3.529299 3.102917 1.993380 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 3.413344 4.989355 4.320917 2.494678 0.000000 11 H 1.993366 4.017195 4.603831 4.017109 2.453681 12 H 1.070000 2.453520 4.017032 4.604183 4.017541 13 H 1.993366 4.016710 4.603411 4.017101 2.454191 14 H 1.070000 2.453756 4.016563 4.603362 4.016888 11 12 13 14 11 H 0.000000 12 H 2.662607 0.000000 13 H 1.726259 2.027495 0.000000 14 H 2.027495 1.726267 2.663074 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 0.060873 -1.395009 -0.000004 2 6 0 1.269311 -0.697765 -0.000364 3 6 0 1.269909 0.696947 0.000198 4 6 0 0.061662 1.395055 -0.000078 5 6 0 -1.146447 0.697911 -0.000197 6 6 0 -1.146872 -0.697227 0.000236 7 1 0 0.060621 -2.494620 0.000002 8 1 0 2.221303 -1.248177 0.000223 9 1 0 2.222373 1.246591 0.000548 10 1 0 0.062383 2.494735 0.000306 11 1 0 -1.694263 1.014515 0.862681 12 1 0 -1.694949 -1.013516 -0.862592 13 1 0 -1.693783 1.013978 -0.863577 14 1 0 -1.694296 -1.012980 0.863675 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4410117 5.3306771 2.7816612 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 133.9730128771 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) = 0.815901991847E-01 A.U. after 12 cycles Convg = 0.5821D-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 -- -1.48773 -1.19546 -1.16995 -0.87561 -0.85089 Alpha occ. eigenvalues -- -0.65135 -0.61419 -0.60135 -0.56324 -0.51296 Alpha occ. eigenvalues -- -0.50310 -0.46333 -0.43089 -0.42570 -0.41650 Alpha occ. eigenvalues -- -0.30336 Alpha virt. eigenvalues -- 0.00386 0.07981 0.14367 0.14370 0.14763 Alpha virt. eigenvalues -- 0.16031 0.16111 0.17680 0.17961 0.18744 Alpha virt. eigenvalues -- 0.18835 0.18912 0.20071 0.21531 0.21658 Alpha virt. eigenvalues -- 0.22496 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158542 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.144295 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.144344 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.158539 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.119368 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.119386 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 0.872177 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.873357 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.873316 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.872157 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.916130 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.916132 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 0.916128 0.000000 14 H 0.000000 0.916130 Mulliken atomic charges: 1 1 C -0.158542 2 C -0.144295 3 C -0.144344 4 C -0.158539 5 C -0.119368 6 C -0.119386 7 H 0.127823 8 H 0.126643 9 H 0.126684 10 H 0.127843 11 H 0.083870 12 H 0.083868 13 H 0.083872 14 H 0.083870 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030719 2 C -0.017651 3 C -0.017660 4 C -0.030696 5 C 0.048374 6 C 0.048351 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5172 Y= 0.0004 Z= 0.0010 Tot= 0.5172 N-N= 1.339730128771D+02 E-N=-2.252541033765D+02 KE=-2.039752134856D+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 0.106706115 -0.079724716 0.000015991 2 6 -0.067436530 -0.044633979 0.000128548 3 6 0.004790212 0.080943061 -0.000110267 4 6 0.122587591 -0.052765595 0.000135714 5 6 0.004497159 0.084138362 -0.000102493 6 6 -0.070617016 -0.045928618 0.000041378 7 1 -0.000373420 0.000016493 0.000000183 8 1 0.000384543 0.000414803 -0.000043805 9 1 -0.000206247 -0.000520220 0.000001763 10 1 -0.000255270 0.000274884 -0.000011383 11 1 -0.013915625 0.033742474 0.038366353 12 1 -0.036147684 -0.004833706 -0.038392197 13 1 -0.013886263 0.033665548 -0.038448143 14 1 -0.036127565 -0.004788791 0.038418358 ------------------------------------------------------------------- Cartesian Forces: Max 0.122587591 RMS 0.041998338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.150956269 RMS 0.030042099 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 --- 0.02153 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04371 0.04618 0.06580 Eigenvalues --- 0.06792 0.11023 0.11027 0.11066 0.13263 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22024 0.22121 0.33718 0.33718 0.33720 Eigenvalues --- 0.33725 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.42144 0.42224 0.46412 0.46453 0.46466 Eigenvalues --- 0.46497 RFO step: Lambda=-1.17783296D-01 EMin= 2.15257321D-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)= 0.05652209 RMS(Int)= 0.00069493 Iteration 2 RMS(Cart)= 0.00090176 RMS(Int)= 0.00023807 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00023807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.03893 0.00000 -0.04621 -0.04642 2.59005 R2 2.63584 0.09881 0.00000 0.11214 0.11233 2.74817 R3 2.07796 0.00017 0.00000 0.00024 0.00024 2.07821 R4 2.63562 0.05628 0.00000 0.05541 0.05500 2.69063 R5 2.07805 -0.00017 0.00000 -0.00024 -0.00024 2.07781 R6 2.63697 -0.03920 0.00000 -0.04655 -0.04677 2.59021 R7 2.07809 -0.00021 0.00000 -0.00029 -0.00029 2.07780 R8 2.63584 0.09879 0.00000 0.11211 0.11230 2.74814 R9 2.07809 0.00011 0.00000 0.00016 0.00016 2.07825 R10 2.63643 0.15096 0.00000 0.17302 0.17343 2.80986 R11 2.02201 0.05234 0.00000 0.06855 0.06855 2.09056 R12 2.02201 0.05234 0.00000 0.06855 0.06855 2.09056 R13 2.02201 0.05234 0.00000 0.06855 0.06855 2.09056 R14 2.02201 0.05234 0.00000 0.06855 0.06855 2.09056 A1 2.09437 0.01154 0.00000 0.02134 0.02125 2.11562 A2 2.09435 -0.00542 0.00000 -0.00988 -0.00983 2.08452 A3 2.09447 -0.00611 0.00000 -0.01147 -0.01142 2.08305 A4 2.09455 0.01965 0.00000 0.01950 0.01880 2.11335 A5 2.09406 -0.00926 0.00000 -0.00845 -0.00810 2.08596 A6 2.09458 -0.01039 0.00000 -0.01105 -0.01070 2.08388 A7 2.09429 0.01971 0.00000 0.01960 0.01890 2.11319 A8 2.09462 -0.01040 0.00000 -0.01105 -0.01070 2.08392 A9 2.09427 -0.00932 0.00000 -0.00855 -0.00820 2.08607 A10 2.09429 0.01160 0.00000 0.02142 0.02133 2.11562 A11 2.09407 -0.00543 0.00000 -0.00985 -0.00980 2.08426 A12 2.09483 -0.00617 0.00000 -0.01157 -0.01152 2.08330 A13 2.09448 -0.03124 0.00000 -0.04093 -0.04014 2.05434 A14 1.87076 0.00672 0.00000 0.00451 0.00456 1.87531 A15 1.87076 0.00671 0.00000 0.00448 0.00453 1.87529 A16 1.87076 0.01334 0.00000 0.02399 0.02370 1.89446 A17 1.87076 0.01334 0.00000 0.02399 0.02370 1.89446 A18 1.87697 -0.00784 0.00000 -0.01555 -0.01580 1.86117 A19 2.09440 -0.03126 0.00000 -0.04093 -0.04015 2.05425 A20 1.87078 0.00672 0.00000 0.00452 0.00457 1.87534 A21 1.87078 0.00671 0.00000 0.00448 0.00453 1.87531 A22 1.87078 0.01333 0.00000 0.02398 0.02369 1.89447 A23 1.87078 0.01334 0.00000 0.02400 0.02371 1.89449 A24 1.87698 -0.00784 0.00000 -0.01555 -0.01580 1.86118 D1 0.00056 -0.00002 0.00000 -0.00008 -0.00008 0.00049 D2 3.14078 0.00001 0.00000 0.00009 0.00009 3.14087 D3 -3.14112 -0.00002 0.00000 -0.00007 -0.00007 -3.14119 D4 -0.00091 0.00002 0.00000 0.00010 0.00010 -0.00081 D5 0.00026 0.00000 0.00000 0.00001 0.00001 0.00027 D6 2.13645 0.00126 0.00000 0.00679 0.00692 2.14337 D7 -2.13594 -0.00125 0.00000 -0.00677 -0.00690 -2.14283 D8 -3.14124 0.00000 0.00000 0.00001 0.00001 -3.14123 D9 -1.00505 0.00125 0.00000 0.00679 0.00692 -0.99813 D10 1.00575 -0.00125 0.00000 -0.00678 -0.00690 0.99885 D11 -0.00099 0.00001 0.00000 0.00009 0.00010 -0.00090 D12 3.14093 0.00000 0.00000 0.00006 0.00006 3.14098 D13 -3.14120 -0.00003 0.00000 -0.00008 -0.00008 -3.14128 D14 0.00072 -0.00003 0.00000 -0.00012 -0.00012 0.00060 D15 0.00060 -0.00003 0.00000 -0.00009 -0.00009 0.00050 D16 -3.14153 -0.00001 0.00000 -0.00002 -0.00002 -3.14155 D17 -3.14132 -0.00002 0.00000 -0.00006 -0.00006 -3.14138 D18 -0.00026 0.00000 0.00000 0.00001 0.00001 -0.00025 D19 0.00023 0.00001 0.00000 0.00003 0.00003 0.00026 D20 2.13644 0.00126 0.00000 0.00682 0.00695 2.14339 D21 -2.13598 -0.00124 0.00000 -0.00675 -0.00687 -2.14286 D22 -3.14083 -0.00001 0.00000 -0.00004 -0.00004 -3.14087 D23 -1.00462 0.00124 0.00000 0.00675 0.00688 -0.99774 D24 1.00614 -0.00126 0.00000 -0.00682 -0.00694 0.99920 D25 -0.00066 0.00001 0.00000 0.00002 0.00002 -0.00063 D26 -2.13685 0.00198 0.00000 0.00273 0.00287 -2.13399 D27 2.13554 -0.00197 0.00000 -0.00271 -0.00284 2.13270 D28 -2.13687 0.00198 0.00000 0.00273 0.00286 -2.13400 D29 2.01012 0.00395 0.00000 0.00544 0.00571 2.01583 D30 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00068 D31 2.13556 -0.00197 0.00000 -0.00271 -0.00284 2.13271 D32 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D33 -2.01143 -0.00396 0.00000 -0.00544 -0.00571 -2.01715 Item Value Threshold Converged? Maximum Force 0.150956 0.000450 NO RMS Force 0.030042 0.000300 NO Maximum Displacement 0.180172 0.001800 NO RMS Displacement 0.056446 0.001200 NO Predicted change in Energy=-5.663732D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136051 -0.202365 0.000045 2 6 0 1.234301 -0.176520 0.000070 3 6 0 1.946330 1.056475 -0.000009 4 6 0 1.283541 2.256255 -0.001164 5 6 0 -0.169540 2.314581 -0.001727 6 6 0 -0.913074 1.026919 -0.000667 7 1 0 -0.658327 -1.170174 0.000490 8 1 0 1.793957 -1.122962 0.001309 9 1 0 3.045794 1.044850 0.000596 10 1 0 1.860833 3.192317 -0.001233 11 1 0 -0.478354 2.899920 0.884760 12 1 0 -1.573631 1.001315 -0.887714 13 1 0 -0.477719 2.898093 -0.889639 14 1 0 -1.573261 1.002536 0.886691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370596 0.000000 3 C 2.433308 1.423819 0.000000 4 C 2.839024 2.433274 1.370680 0.000000 5 C 2.517169 2.859433 2.461654 1.454252 0.000000 6 C 1.454271 2.461603 2.859557 2.517218 1.486915 7 H 1.099739 2.137613 3.426690 3.938435 3.518868 8 H 2.138324 1.099530 2.184757 3.417548 3.958791 9 H 3.417555 2.184777 1.099526 2.138467 3.456964 10 H 3.938453 3.426603 2.137553 1.099762 2.211976 11 H 3.244081 3.630475 3.171781 2.074474 1.106276 12 H 2.074512 3.171741 3.630590 3.244114 2.116863 13 H 3.243627 3.629854 3.171595 2.074459 1.106277 14 H 2.074488 3.171541 3.629967 3.243673 2.116879 6 7 8 9 10 6 C 0.000000 7 H 2.211812 0.000000 8 H 3.456878 2.452739 0.000000 9 H 3.958910 4.315883 2.503299 0.000000 10 H 3.519022 5.037608 4.315798 2.452702 0.000000 11 H 2.116860 4.168931 4.703983 4.079540 2.518387 12 H 1.106274 2.518343 4.079652 4.704262 4.169158 13 H 2.116861 4.168422 4.703529 4.079482 2.518861 14 H 1.106275 2.518555 4.079191 4.703469 4.168519 11 12 13 14 11 H 0.000000 12 H 2.818864 0.000000 13 H 1.774400 2.190614 0.000000 14 H 2.190637 1.774405 2.819343 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 0.098863 -1.419623 -0.000020 2 6 0 1.273529 -0.713441 -0.000330 3 6 0 1.275334 0.710377 0.000183 4 6 0 0.102282 1.419399 -0.000050 5 6 0 -1.186078 0.744879 -0.000204 6 6 0 -1.187908 -0.742035 0.000238 7 1 0 0.129174 -2.518944 -0.000049 8 1 0 2.230792 -1.254378 0.000172 9 1 0 2.233943 1.248919 0.000500 10 1 0 0.135489 2.518660 0.000322 11 1 0 -1.745300 1.097678 0.886728 12 1 0 -1.748052 -1.093462 -0.886656 13 1 0 -1.744787 1.097150 -0.887671 14 1 0 -1.747391 -1.092958 0.887749 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1703954 5.1295214 2.6609808 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 132.1606984679 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) = 0.346883405806E-01 A.U. after 11 cycles Convg = 0.6886D-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 0.051729383 -0.015526297 -0.000018033 2 6 -0.037216759 -0.017883472 0.000110034 3 6 -0.003197457 0.041240952 -0.000085809 4 6 0.039404930 -0.037119323 0.000088221 5 6 0.000884038 0.018744233 -0.000034239 6 6 -0.015768652 -0.010132129 0.000005415 7 1 -0.003021171 0.002356803 -0.000000907 8 1 0.002351249 0.000954215 -0.000038342 9 1 0.000341525 -0.002506365 0.000003463 10 1 -0.003582895 0.001436972 -0.000012169 11 1 -0.004933190 0.009907649 0.012064478 12 1 -0.011036522 -0.000685576 -0.012072181 13 1 -0.004924281 0.009884444 -0.012089560 14 1 -0.011030197 -0.000672108 0.012079629 ------------------------------------------------------------------- Cartesian Forces: Max 0.051729383 RMS 0.016243407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.031167503 RMS 0.008857832 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= -4.69D-02 DEPred=-5.66D-02 R= 8.28D-01 SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0220D-01 Trust test= 8.28D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02154 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04490 0.04720 0.06572 Eigenvalues --- 0.06811 0.10771 0.10804 0.10866 0.13041 Eigenvalues --- 0.15934 0.16000 0.16000 0.16000 0.21860 Eigenvalues --- 0.22000 0.22049 0.33715 0.33718 0.33720 Eigenvalues --- 0.33724 0.37230 0.37230 0.37230 0.37842 Eigenvalues --- 0.42279 0.42922 0.45092 0.46448 0.46470 Eigenvalues --- 0.67139 RFO step: Lambda=-5.02417985D-03 EMin= 2.15256482D-02 Quartic linear search produced a step of 0.47823. Iteration 1 RMS(Cart)= 0.02619252 RMS(Int)= 0.00041597 Iteration 2 RMS(Cart)= 0.00046935 RMS(Int)= 0.00025122 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00025122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59005 -0.02649 -0.02220 -0.05208 -0.07453 2.51552 R2 2.74817 0.02499 0.05372 -0.00149 0.05244 2.80061 R3 2.07821 -0.00064 0.00012 -0.00294 -0.00283 2.07538 R4 2.69063 0.01685 0.02631 0.00621 0.03204 2.72267 R5 2.07781 0.00038 -0.00011 0.00180 0.00169 2.07950 R6 2.59021 -0.02658 -0.02236 -0.05218 -0.07479 2.51542 R7 2.07780 0.00037 -0.00014 0.00181 0.00167 2.07947 R8 2.74814 0.02500 0.05371 -0.00146 0.05245 2.80059 R9 2.07825 -0.00066 0.00007 -0.00296 -0.00288 2.07537 R10 2.80986 0.03117 0.08294 -0.02417 0.05925 2.86912 R11 2.09056 0.01629 0.03278 0.01216 0.04494 2.13550 R12 2.09056 0.01629 0.03279 0.01216 0.04495 2.13551 R13 2.09056 0.01629 0.03278 0.01216 0.04494 2.13549 R14 2.09056 0.01629 0.03278 0.01216 0.04494 2.13550 A1 2.11562 0.00723 0.01016 0.02997 0.04003 2.15566 A2 2.08452 0.00031 -0.00470 0.01950 0.01485 2.09936 A3 2.08305 -0.00754 -0.00546 -0.04947 -0.05488 2.02817 A4 2.11335 0.00318 0.00899 -0.01336 -0.00516 2.10819 A5 2.08596 0.00102 -0.00388 0.02894 0.02546 2.11141 A6 2.08388 -0.00420 -0.00512 -0.01557 -0.02030 2.06358 A7 2.11319 0.00321 0.00904 -0.01325 -0.00500 2.10819 A8 2.08392 -0.00421 -0.00512 -0.01561 -0.02033 2.06359 A9 2.08607 0.00099 -0.00392 0.02886 0.02533 2.11140 A10 2.11562 0.00724 0.01020 0.02998 0.04007 2.15569 A11 2.08426 0.00033 -0.00469 0.01968 0.01505 2.09931 A12 2.08330 -0.00757 -0.00551 -0.04966 -0.05512 2.02819 A13 2.05434 -0.01044 -0.01920 -0.01671 -0.03501 2.01933 A14 1.87531 0.00322 0.00218 0.01132 0.01339 1.88871 A15 1.87529 0.00321 0.00217 0.01129 0.01335 1.88864 A16 1.89446 0.00339 0.01134 -0.00141 0.00972 1.90418 A17 1.89446 0.00339 0.01134 -0.00142 0.00972 1.90418 A18 1.86117 -0.00229 -0.00756 -0.00187 -0.00961 1.85156 A19 2.05425 -0.01043 -0.01920 -0.01663 -0.03493 2.01932 A20 1.87534 0.00321 0.00218 0.01130 0.01338 1.88872 A21 1.87531 0.00321 0.00217 0.01126 0.01332 1.88863 A22 1.89447 0.00339 0.01133 -0.00144 0.00968 1.90415 A23 1.89449 0.00339 0.01134 -0.00141 0.00973 1.90422 A24 1.86118 -0.00229 -0.00756 -0.00187 -0.00961 1.85157 D1 0.00049 -0.00001 -0.00004 -0.00060 -0.00064 -0.00015 D2 3.14087 0.00002 0.00004 0.00087 0.00094 -3.14138 D3 -3.14119 -0.00001 -0.00004 -0.00058 -0.00062 3.14137 D4 -0.00081 0.00002 0.00005 0.00089 0.00096 0.00015 D5 0.00027 0.00000 0.00001 0.00011 0.00012 0.00039 D6 2.14337 -0.00024 0.00331 -0.00432 -0.00097 2.14241 D7 -2.14283 0.00024 -0.00330 0.00453 0.00120 -2.14164 D8 -3.14123 0.00000 0.00000 0.00009 0.00010 -3.14113 D9 -0.99813 -0.00024 0.00331 -0.00434 -0.00099 -0.99912 D10 0.99885 0.00024 -0.00330 0.00450 0.00117 1.00002 D11 -0.00090 0.00002 0.00005 0.00095 0.00099 0.00009 D12 3.14098 0.00001 0.00003 0.00056 0.00059 3.14157 D13 -3.14128 -0.00002 -0.00004 -0.00055 -0.00058 3.14133 D14 0.00060 -0.00002 -0.00006 -0.00094 -0.00097 -0.00037 D15 0.00050 -0.00002 -0.00004 -0.00076 -0.00081 -0.00031 D16 -3.14155 -0.00001 -0.00001 -0.00021 -0.00020 3.14143 D17 -3.14138 -0.00001 -0.00003 -0.00038 -0.00041 3.14140 D18 -0.00025 0.00000 0.00001 0.00017 0.00020 -0.00005 D19 0.00026 0.00001 0.00001 0.00027 0.00029 0.00054 D20 2.14339 -0.00023 0.00332 -0.00415 -0.00079 2.14260 D21 -2.14286 0.00025 -0.00329 0.00472 0.00140 -2.14146 D22 -3.14087 -0.00001 -0.00002 -0.00031 -0.00031 -3.14119 D23 -0.99774 -0.00025 0.00329 -0.00472 -0.00139 -0.99913 D24 0.99920 0.00023 -0.00332 0.00414 0.00080 1.00000 D25 -0.00063 0.00000 0.00001 0.00006 0.00008 -0.00055 D26 -2.13399 0.00045 0.00137 -0.00181 -0.00040 -2.13439 D27 2.13270 -0.00045 -0.00136 0.00191 0.00052 2.13321 D28 -2.13400 0.00045 0.00137 -0.00181 -0.00040 -2.13440 D29 2.01583 0.00090 0.00273 -0.00369 -0.00088 2.01495 D30 -0.00068 0.00000 0.00000 0.00004 0.00004 -0.00064 D31 2.13271 -0.00045 -0.00136 0.00190 0.00050 2.13321 D32 -0.00064 0.00000 0.00000 0.00002 0.00002 -0.00062 D33 -2.01715 -0.00090 -0.00273 0.00375 0.00094 -2.01621 Item Value Threshold Converged? Maximum Force 0.031168 0.000450 NO RMS Force 0.008858 0.000300 NO Maximum Displacement 0.078485 0.001800 NO RMS Displacement 0.026130 0.001200 NO Predicted change in Energy=-5.881136D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098056 -0.203880 0.000209 2 6 0 1.232976 -0.185574 0.000579 3 6 0 1.953412 1.062147 -0.000064 4 6 0 1.303876 2.224016 -0.000936 5 6 0 -0.173950 2.335255 -0.001693 6 6 0 -0.933170 1.020444 -0.000675 7 1 0 -0.638801 -1.159773 0.000496 8 1 0 1.812248 -1.121188 0.001037 9 1 0 3.053299 1.028210 0.000294 10 1 0 1.861458 3.170179 -0.001264 11 1 0 -0.483021 2.941452 0.900544 12 1 0 -1.611704 0.984570 -0.903631 13 1 0 -0.482165 2.939562 -0.905496 14 1 0 -1.611601 0.985819 0.902410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331158 0.000000 3 C 2.410673 1.440776 0.000000 4 C 2.803586 2.410632 1.331104 0.000000 5 C 2.540270 2.886871 2.479209 1.482007 0.000000 6 C 1.482021 2.479247 2.886883 2.540267 1.518270 7 H 1.098242 2.110122 3.414161 3.901797 3.525807 8 H 2.119131 1.100423 2.187894 3.383613 3.986476 9 H 3.383650 2.187886 1.100410 2.119064 3.481882 10 H 3.901791 3.414098 2.110037 1.098236 2.199996 11 H 3.294225 3.678705 3.206102 2.126119 1.130058 12 H 2.126140 3.206093 3.678655 3.294190 2.169096 13 H 3.293793 3.678200 3.205703 2.126071 1.130063 14 H 2.126068 3.205788 3.678260 3.293808 2.169152 6 7 8 9 10 6 C 0.000000 7 H 2.200000 0.000000 8 H 3.481941 2.451353 0.000000 9 H 3.986477 4.291721 2.481959 0.000000 10 H 3.525806 4.999978 4.291650 2.451228 0.000000 11 H 2.169125 4.201714 4.752097 4.120255 2.522331 12 H 1.130055 2.522339 4.120205 4.751971 4.201667 13 H 2.169129 4.201179 4.751403 4.119858 2.522576 14 H 1.130057 2.522568 4.120035 4.751515 4.201213 11 12 13 14 11 H 0.000000 12 H 2.891083 0.000000 13 H 1.806041 2.257842 0.000000 14 H 2.257919 1.806041 2.891585 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 0.128791 -1.401831 -0.000019 2 6 0 1.272442 -0.720624 0.000005 3 6 0 1.272702 0.720152 0.000013 4 6 0 0.129349 1.401755 0.000103 5 6 0 -1.206196 0.759368 -0.000181 6 6 0 -1.206510 -0.758902 0.000151 7 1 0 0.138282 -2.500032 -0.000234 8 1 0 2.241840 -1.241391 -0.000327 9 1 0 2.242275 1.240568 0.000051 10 1 0 0.139304 2.499946 0.000266 11 1 0 -1.776389 1.129488 0.902550 12 1 0 -1.776770 -1.128747 -0.902646 13 1 0 -1.775736 1.129095 -0.903491 14 1 0 -1.776272 -1.128431 0.903395 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1794687 5.0384826 2.6417765 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 131.7754233294 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) = 0.286341368298E-01 A.U. after 11 cycles Convg = 0.4301D-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 -0.015192728 0.000240116 -0.000011160 2 6 0.012669496 -0.006871666 -0.000026660 3 6 0.012308542 -0.007609979 0.000029458 4 6 -0.007829468 0.013103241 -0.000018685 5 6 -0.000809172 0.005392683 0.000000263 6 6 -0.005061145 -0.002003965 0.000006358 7 1 -0.003565606 -0.000992996 0.000005265 8 1 0.001917797 0.000422918 0.000012277 9 1 0.000604175 -0.001876447 0.000002120 10 1 -0.000923477 0.003595204 -0.000004657 11 1 0.001046934 -0.001588100 -0.002179823 12 1 0.001895104 -0.000116434 0.002181039 13 1 0.001045643 -0.001582422 0.002183914 14 1 0.001893905 -0.000112154 -0.002179708 ------------------------------------------------------------------- Cartesian Forces: Max 0.015192728 RMS 0.004901553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018320307 RMS 0.003483795 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= -6.05D-03 DEPred=-5.88D-03 R= 1.03D+00 SS= 1.41D+00 RLast= 2.12D-01 DXNew= 8.4853D-01 6.3568D-01 Trust test= 1.03D+00 RLast= 2.12D-01 DXMaxT set to 6.36D-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 0.06597 Eigenvalues --- 0.06849 0.10517 0.10557 0.10620 0.12848 Eigenvalues --- 0.14651 0.16000 0.16000 0.16001 0.21642 Eigenvalues --- 0.21998 0.22000 0.33657 0.33719 0.33721 Eigenvalues --- 0.33732 0.37230 0.37230 0.37230 0.37727 Eigenvalues --- 0.42183 0.43953 0.46447 0.46460 0.52470 Eigenvalues --- 0.58395 RFO step: Lambda=-1.30614134D-03 EMin= 2.15247678D-02 Quartic linear search produced a step of -0.14744. Iteration 1 RMS(Cart)= 0.01221499 RMS(Int)= 0.00007901 Iteration 2 RMS(Cart)= 0.00008113 RMS(Int)= 0.00002694 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51552 0.01824 0.01099 0.01936 0.03037 2.54589 R2 2.80061 0.00043 -0.00773 0.01168 0.00392 2.80453 R3 2.07538 0.00262 0.00042 0.00614 0.00655 2.08193 R4 2.72267 0.00731 -0.00472 0.02178 0.01711 2.73978 R5 2.07950 0.00065 -0.00025 0.00199 0.00175 2.08124 R6 2.51542 0.01832 0.01103 0.01949 0.03054 2.54597 R7 2.07947 0.00066 -0.00025 0.00202 0.00178 2.08125 R8 2.80059 0.00044 -0.00773 0.01169 0.00394 2.80452 R9 2.07537 0.00263 0.00043 0.00615 0.00657 2.08194 R10 2.86912 0.00358 -0.00874 0.01874 0.00996 2.87907 R11 2.13550 -0.00288 -0.00663 0.00287 -0.00375 2.13175 R12 2.13551 -0.00288 -0.00663 0.00287 -0.00375 2.13176 R13 2.13549 -0.00288 -0.00663 0.00288 -0.00375 2.13174 R14 2.13550 -0.00288 -0.00663 0.00288 -0.00375 2.13175 A1 2.15566 -0.00078 -0.00590 0.00531 -0.00059 2.15507 A2 2.09936 0.00310 -0.00219 0.01894 0.01674 2.11611 A3 2.02817 -0.00232 0.00809 -0.02424 -0.01616 2.01201 A4 2.10819 -0.00193 0.00076 -0.00423 -0.00338 2.10481 A5 2.11141 0.00289 -0.00375 0.01707 0.01327 2.12469 A6 2.06358 -0.00096 0.00299 -0.01284 -0.00989 2.05369 A7 2.10819 -0.00193 0.00074 -0.00420 -0.00338 2.10482 A8 2.06359 -0.00096 0.00300 -0.01287 -0.00991 2.05368 A9 2.11140 0.00290 -0.00373 0.01707 0.01329 2.12469 A10 2.15569 -0.00080 -0.00591 0.00527 -0.00063 2.15506 A11 2.09931 0.00312 -0.00222 0.01903 0.01681 2.11612 A12 2.02819 -0.00232 0.00813 -0.02431 -0.01618 2.01200 A13 2.01933 0.00271 0.00516 -0.00110 0.00397 2.02330 A14 1.88871 -0.00102 -0.00197 -0.00034 -0.00230 1.88641 A15 1.88864 -0.00101 -0.00197 -0.00033 -0.00228 1.88636 A16 1.90418 -0.00064 -0.00143 0.00143 0.00001 1.90419 A17 1.90418 -0.00064 -0.00143 0.00144 0.00002 1.90420 A18 1.85156 0.00044 0.00142 -0.00115 0.00027 1.85183 A19 2.01932 0.00272 0.00515 -0.00105 0.00400 2.02332 A20 1.88872 -0.00102 -0.00197 -0.00038 -0.00233 1.88639 A21 1.88863 -0.00101 -0.00196 -0.00032 -0.00226 1.88636 A22 1.90415 -0.00064 -0.00143 0.00144 0.00004 1.90418 A23 1.90422 -0.00065 -0.00143 0.00141 -0.00001 1.90421 A24 1.85157 0.00044 0.00142 -0.00116 0.00027 1.85184 D1 -0.00015 0.00000 0.00009 0.00000 0.00009 -0.00006 D2 -3.14138 -0.00001 -0.00014 -0.00006 -0.00021 -3.14159 D3 3.14137 0.00001 0.00009 0.00013 0.00023 -3.14159 D4 0.00015 0.00000 -0.00014 0.00007 -0.00007 0.00007 D5 0.00039 0.00000 -0.00002 0.00006 0.00004 0.00044 D6 2.14241 0.00027 0.00014 0.00092 0.00106 2.14347 D7 -2.14164 -0.00026 -0.00018 -0.00079 -0.00097 -2.14261 D8 -3.14113 0.00000 -0.00001 -0.00007 -0.00009 -3.14122 D9 -0.99912 0.00026 0.00015 0.00079 0.00093 -0.99819 D10 1.00002 -0.00027 -0.00017 -0.00093 -0.00110 0.99892 D11 0.00009 -0.00001 -0.00015 -0.00006 -0.00021 -0.00012 D12 3.14157 0.00000 -0.00009 -0.00003 -0.00011 3.14146 D13 3.14133 0.00000 0.00008 0.00000 0.00008 3.14141 D14 -0.00037 0.00001 0.00014 0.00004 0.00018 -0.00020 D15 -0.00031 0.00001 0.00012 0.00006 0.00018 -0.00012 D16 3.14143 0.00000 0.00003 0.00011 0.00014 3.14157 D17 3.14140 0.00000 0.00006 0.00003 0.00009 3.14149 D18 -0.00005 0.00000 -0.00003 0.00008 0.00004 -0.00001 D19 0.00054 0.00000 -0.00004 0.00000 -0.00005 0.00050 D20 2.14260 0.00026 0.00012 0.00083 0.00095 2.14354 D21 -2.14146 -0.00027 -0.00021 -0.00086 -0.00106 -2.14252 D22 -3.14119 0.00000 0.00005 -0.00005 0.00000 -3.14119 D23 -0.99913 0.00026 0.00020 0.00079 0.00099 -0.99814 D24 1.00000 -0.00026 -0.00012 -0.00090 -0.00102 0.99897 D25 -0.00055 0.00000 -0.00001 -0.00005 -0.00007 -0.00062 D26 -2.13439 -0.00009 0.00006 0.00006 0.00012 -2.13426 D27 2.13321 0.00009 -0.00008 -0.00012 -0.00021 2.13301 D28 -2.13440 -0.00009 0.00006 0.00006 0.00012 -2.13428 D29 2.01495 -0.00018 0.00013 0.00017 0.00031 2.01526 D30 -0.00064 0.00000 -0.00001 -0.00001 -0.00002 -0.00066 D31 2.13321 0.00009 -0.00007 -0.00014 -0.00022 2.13299 D32 -0.00062 0.00000 0.00000 -0.00003 -0.00003 -0.00066 D33 -2.01621 0.00018 -0.00014 -0.00021 -0.00036 -2.01657 Item Value Threshold Converged? Maximum Force 0.018320 0.000450 NO RMS Force 0.003484 0.000300 NO Maximum Displacement 0.052630 0.001800 NO RMS Displacement 0.012204 0.001200 NO Predicted change in Energy=-8.426939D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105000 -0.210080 0.000133 2 6 0 1.242157 -0.196126 0.000473 3 6 0 1.967139 1.059423 -0.000020 4 6 0 1.305765 2.233182 -0.000960 5 6 0 -0.174571 2.338670 -0.001707 6 6 0 -0.936396 1.019278 -0.000673 7 1 0 -0.666652 -1.157872 0.000508 8 1 0 1.831137 -1.126754 0.001066 9 1 0 3.067574 1.014530 0.000418 10 1 0 1.845851 3.193433 -0.001319 11 1 0 -0.482954 2.943727 0.899044 12 1 0 -1.613656 0.983354 -0.902099 13 1 0 -0.482128 2.941847 -0.904007 14 1 0 -1.613466 0.984625 0.900952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347229 0.000000 3 C 2.430103 1.449828 0.000000 4 C 2.821309 2.430141 1.347267 0.000000 5 C 2.549699 2.903844 2.494674 1.484090 0.000000 6 C 1.484096 2.494654 2.903813 2.549676 1.523539 7 H 1.101710 2.137407 3.442856 3.922968 3.530999 8 H 2.142176 1.101347 2.190403 3.400763 4.004002 9 H 3.400720 2.190396 1.101350 2.142215 3.502121 10 H 3.922973 3.442900 2.137454 1.101714 2.193793 11 H 3.301119 3.693523 3.218987 2.124711 1.128072 12 H 2.124700 3.218925 3.693458 3.301082 2.172223 13 H 3.300657 3.692982 3.218637 2.124678 1.128078 14 H 2.124680 3.218636 3.692977 3.300644 2.172245 6 7 8 9 10 6 C 0.000000 7 H 2.193798 0.000000 8 H 3.502098 2.497982 0.000000 9 H 4.003972 4.320159 2.472625 0.000000 10 H 3.530983 5.024593 4.320212 2.498044 0.000000 11 H 2.172234 4.202884 4.767619 4.139514 2.509250 12 H 1.128070 2.509256 4.139428 4.767539 4.202861 13 H 2.172244 4.202368 4.766955 4.139192 2.509507 14 H 1.128074 2.509492 4.139203 4.766969 4.202356 11 12 13 14 11 H 0.000000 12 H 2.892346 0.000000 13 H 1.803051 2.261870 0.000000 14 H 2.261889 1.803051 2.892840 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 0.124734 -1.410612 -0.000049 2 6 0 1.284189 -0.724543 -0.000068 3 6 0 1.283760 0.725285 0.000066 4 6 0 0.123872 1.410697 0.000079 5 6 0 -1.210653 0.761416 -0.000193 6 6 0 -1.210182 -0.762123 0.000182 7 1 0 0.112612 -2.512255 -0.000143 8 1 0 2.259754 -1.235659 -0.000248 9 1 0 2.259031 1.236966 0.000172 10 1 0 0.111089 2.512337 0.000203 11 1 0 -1.779869 1.130631 0.901039 12 1 0 -1.779126 -1.131674 -0.901082 13 1 0 -1.779233 1.130195 -0.902012 14 1 0 -1.778576 -1.131258 0.901969 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1290210 4.9848545 2.6136248 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 131.4103226311 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) = 0.280912363096E-01 A.U. after 10 cycles Convg = 0.5334D-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 0.005662537 0.001726030 0.000002536 2 6 -0.005715226 0.001914388 -0.000009568 3 6 -0.004530693 0.004037266 -0.000000521 4 6 0.001363834 -0.005808533 0.000000631 5 6 0.000707107 -0.000211413 0.000000906 6 6 0.000533340 -0.000509120 0.000001067 7 1 0.000315147 0.000621207 -0.000000636 8 1 -0.000547496 0.001218302 0.000001596 9 1 -0.001331872 -0.000131741 0.000000497 10 1 -0.000379977 -0.000589743 0.000000250 11 1 0.000573695 -0.001274039 -0.001203989 12 1 0.001387276 0.000140383 0.001204615 13 1 0.000573817 -0.001271553 0.001207513 14 1 0.001388512 0.000138564 -0.001204897 ------------------------------------------------------------------- Cartesian Forces: Max 0.005808533 RMS 0.001970252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007834217 RMS 0.001606582 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= -5.43D-04 DEPred=-8.43D-04 R= 6.44D-01 SS= 1.41D+00 RLast= 6.44D-02 DXNew= 1.0691D+00 1.9319D-01 Trust test= 6.44D-01 RLast= 6.44D-02 DXMaxT set to 6.36D-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 0.06590 Eigenvalues --- 0.06842 0.10551 0.10580 0.10660 0.12874 Eigenvalues --- 0.13793 0.16000 0.16000 0.16006 0.21805 Eigenvalues --- 0.22000 0.22002 0.33608 0.33719 0.33721 Eigenvalues --- 0.33895 0.37230 0.37230 0.37230 0.37906 Eigenvalues --- 0.42224 0.44189 0.46447 0.46452 0.55589 Eigenvalues --- 0.83310 RFO step: Lambda=-8.95967236D-05 EMin= 2.15243334D-02 Quartic linear search produced a step of -0.25961. Iteration 1 RMS(Cart)= 0.00364301 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54589 -0.00778 -0.00788 -0.00112 -0.00901 2.53689 R2 2.80453 -0.00336 -0.00102 -0.00357 -0.00459 2.79994 R3 2.08193 -0.00070 -0.00170 0.00062 -0.00108 2.08085 R4 2.73978 -0.00305 -0.00444 0.00010 -0.00434 2.73544 R5 2.08124 -0.00132 -0.00045 -0.00228 -0.00273 2.07851 R6 2.54597 -0.00783 -0.00793 -0.00116 -0.00909 2.53687 R7 2.08125 -0.00133 -0.00046 -0.00228 -0.00274 2.07851 R8 2.80452 -0.00336 -0.00102 -0.00356 -0.00458 2.79994 R9 2.08194 -0.00070 -0.00171 0.00062 -0.00109 2.08085 R10 2.87907 -0.00301 -0.00258 -0.00024 -0.00282 2.87625 R11 2.13175 -0.00180 0.00097 -0.00473 -0.00375 2.12799 R12 2.13176 -0.00180 0.00097 -0.00473 -0.00376 2.12800 R13 2.13174 -0.00180 0.00097 -0.00473 -0.00375 2.12799 R14 2.13175 -0.00180 0.00097 -0.00473 -0.00375 2.12800 A1 2.15507 -0.00035 0.00015 -0.00204 -0.00188 2.15319 A2 2.11611 0.00022 -0.00435 0.00491 0.00056 2.11667 A3 2.01201 0.00013 0.00419 -0.00287 0.00132 2.01333 A4 2.10481 0.00072 0.00088 0.00085 0.00173 2.10653 A5 2.12469 -0.00016 -0.00345 0.00310 -0.00034 2.12435 A6 2.05369 -0.00056 0.00257 -0.00395 -0.00138 2.05231 A7 2.10482 0.00072 0.00088 0.00084 0.00172 2.10653 A8 2.05368 -0.00055 0.00257 -0.00394 -0.00137 2.05231 A9 2.12469 -0.00017 -0.00345 0.00310 -0.00035 2.12434 A10 2.15506 -0.00034 0.00016 -0.00203 -0.00187 2.15319 A11 2.11612 0.00021 -0.00436 0.00490 0.00054 2.11666 A12 2.01200 0.00013 0.00420 -0.00287 0.00133 2.01334 A13 2.02330 -0.00037 -0.00103 0.00120 0.00017 2.02347 A14 1.88641 0.00013 0.00060 -0.00123 -0.00063 1.88578 A15 1.88636 0.00013 0.00059 -0.00122 -0.00063 1.88573 A16 1.90419 -0.00002 0.00000 -0.00047 -0.00047 1.90372 A17 1.90420 -0.00002 -0.00001 -0.00046 -0.00047 1.90373 A18 1.85183 0.00021 -0.00007 0.00233 0.00226 1.85409 A19 2.02332 -0.00038 -0.00104 0.00118 0.00014 2.02346 A20 1.88639 0.00013 0.00061 -0.00123 -0.00062 1.88577 A21 1.88636 0.00013 0.00059 -0.00121 -0.00062 1.88574 A22 1.90418 -0.00002 -0.00001 -0.00045 -0.00046 1.90372 A23 1.90421 -0.00002 0.00000 -0.00047 -0.00047 1.90374 A24 1.85184 0.00021 -0.00007 0.00232 0.00226 1.85410 D1 -0.00006 0.00000 -0.00002 0.00006 0.00004 -0.00003 D2 -3.14159 0.00000 0.00005 -0.00011 -0.00005 3.14155 D3 -3.14159 0.00000 -0.00006 0.00009 0.00003 -3.14156 D4 0.00007 0.00000 0.00002 -0.00008 -0.00006 0.00001 D5 0.00044 0.00000 -0.00001 0.00001 0.00000 0.00043 D6 2.14347 -0.00019 -0.00028 -0.00073 -0.00100 2.14247 D7 -2.14261 0.00019 0.00025 0.00075 0.00100 -2.14160 D8 -3.14122 0.00000 0.00002 -0.00002 0.00001 -3.14122 D9 -0.99819 -0.00019 -0.00024 -0.00075 -0.00099 -0.99918 D10 0.99892 0.00019 0.00029 0.00073 0.00101 0.99993 D11 -0.00012 0.00000 0.00005 -0.00011 -0.00006 -0.00018 D12 3.14146 0.00000 0.00003 -0.00008 -0.00005 3.14141 D13 3.14141 0.00000 -0.00002 0.00004 0.00002 3.14144 D14 -0.00020 0.00000 -0.00005 0.00008 0.00004 -0.00016 D15 -0.00012 0.00000 -0.00005 0.00010 0.00005 -0.00007 D16 3.14157 0.00000 -0.00004 0.00005 0.00001 3.14158 D17 3.14149 0.00000 -0.00002 0.00006 0.00004 3.14152 D18 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 D19 0.00050 0.00000 0.00001 -0.00003 -0.00002 0.00048 D20 2.14354 -0.00019 -0.00025 -0.00077 -0.00102 2.14253 D21 -2.14252 0.00019 0.00028 0.00070 0.00098 -2.14155 D22 -3.14119 0.00000 0.00000 0.00002 0.00002 -3.14117 D23 -0.99814 -0.00019 -0.00026 -0.00073 -0.00098 -0.99912 D24 0.99897 0.00019 0.00027 0.00075 0.00101 0.99999 D25 -0.00062 0.00000 0.00002 -0.00003 -0.00001 -0.00062 D26 -2.13426 0.00011 -0.00003 0.00111 0.00108 -2.13318 D27 2.13301 -0.00011 0.00005 -0.00115 -0.00110 2.13191 D28 -2.13428 0.00011 -0.00003 0.00111 0.00108 -2.13320 D29 2.01526 0.00022 -0.00008 0.00225 0.00217 2.01743 D30 -0.00066 0.00000 0.00000 -0.00002 -0.00001 -0.00067 D31 2.13299 -0.00011 0.00006 -0.00115 -0.00109 2.13190 D32 -0.00066 0.00000 0.00001 -0.00001 0.00000 -0.00066 D33 -2.01657 -0.00022 0.00009 -0.00228 -0.00218 -2.01875 Item Value Threshold Converged? Maximum Force 0.007834 0.000450 NO RMS Force 0.001607 0.000300 NO Maximum Displacement 0.012776 0.001800 NO RMS Displacement 0.003643 0.001200 NO Predicted change in Energy=-1.184910D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104307 -0.208642 0.000123 2 6 0 1.238057 -0.192417 0.000441 3 6 0 1.961887 1.061143 -0.000018 4 6 0 1.304880 2.231838 -0.000974 5 6 0 -0.173054 2.336923 -0.001711 6 6 0 -0.934151 1.018833 -0.000669 7 1 0 -0.664564 -1.156596 0.000499 8 1 0 1.827553 -1.121008 0.001073 9 1 0 3.060813 1.014810 0.000446 10 1 0 1.845812 3.190950 -0.001318 11 1 0 -0.480365 2.940042 0.898219 12 1 0 -1.609216 0.982964 -0.901262 13 1 0 -0.479549 2.938164 -0.903181 14 1 0 -1.608998 0.984235 0.900142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342463 0.000000 3 C 2.425184 1.447530 0.000000 4 C 2.818112 2.425177 1.342456 0.000000 5 C 2.546493 2.896342 2.487085 1.481665 0.000000 6 C 1.481667 2.487090 2.896347 2.546495 1.522047 7 H 1.101138 2.132981 3.437530 3.919209 3.527926 8 H 2.136468 1.099902 2.186282 3.393341 3.994961 9 H 3.393350 2.186284 1.099902 2.136460 3.493691 10 H 3.919208 3.437520 2.132968 1.101137 2.192073 11 H 3.295787 3.683922 3.209624 2.120660 1.126085 12 H 2.120653 3.209603 3.683902 3.295779 2.169091 13 H 3.295323 3.683374 3.209287 2.120627 1.126090 14 H 2.120633 3.209313 3.683398 3.295331 2.169110 6 7 8 9 10 6 C 0.000000 7 H 2.192070 0.000000 8 H 3.493698 2.492371 0.000000 9 H 3.994965 4.312011 2.466303 0.000000 10 H 3.527929 5.020274 4.311997 2.492351 0.000000 11 H 2.169093 4.197890 4.756414 4.129461 2.506635 12 H 1.126085 2.506642 4.129441 4.756391 4.197895 13 H 2.169106 4.197371 4.755761 4.129164 2.506903 14 H 1.126089 2.506885 4.129195 4.755788 4.197372 11 12 13 14 11 H 0.000000 12 H 2.888355 0.000000 13 H 1.801401 2.258087 0.000000 14 H 2.258096 1.801404 2.888852 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 0.124882 -1.409064 -0.000050 2 6 0 1.279290 -0.723828 -0.000088 3 6 0 1.279362 0.723702 0.000077 4 6 0 0.125028 1.409048 0.000068 5 6 0 -1.207442 0.761084 -0.000196 6 6 0 -1.207523 -0.760963 0.000190 7 1 0 0.113664 -2.510144 -0.000142 8 1 0 2.254104 -1.233262 -0.000225 9 1 0 2.254225 1.233041 0.000211 10 1 0 0.113931 2.510129 0.000204 11 1 0 -1.774633 1.129357 0.900213 12 1 0 -1.774719 -1.129172 -0.900242 13 1 0 -1.774004 1.128914 -0.901188 14 1 0 -1.774149 -1.128739 0.901162 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1413476 5.0132107 2.6244518 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 131.5683759862 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) = 0.279629248449E-01 A.U. after 9 cycles Convg = 0.3899D-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 0.000609634 0.000166386 0.000000027 2 6 -0.000654821 -0.000214168 0.000000808 3 6 -0.000139276 0.000665536 -0.000000854 4 6 0.000157446 -0.000603200 0.000000916 5 6 -0.000343202 0.000320657 -0.000001169 6 6 -0.000446684 0.000135654 -0.000000153 7 1 -0.000148185 0.000136872 -0.000000478 8 1 0.000249986 0.000087564 -0.000000434 9 1 0.000049882 -0.000261039 0.000000703 10 1 -0.000193266 0.000061442 -0.000000544 11 1 0.000062106 -0.000388198 -0.000202266 12 1 0.000366330 0.000140722 0.000202913 13 1 0.000062595 -0.000387963 0.000203223 14 1 0.000367456 0.000139735 -0.000202691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000665536 RMS 0.000274648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000704367 RMS 0.000173293 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= -1.28D-04 DEPred=-1.18D-04 R= 1.08D+00 SS= 1.41D+00 RLast= 1.90D-02 DXNew= 1.0691D+00 5.7108D-02 Trust test= 1.08D+00 RLast= 1.90D-02 DXMaxT set to 6.36D-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 --- 0.06735 0.10548 0.10577 0.10681 0.12872 Eigenvalues --- 0.13067 0.15974 0.16000 0.16000 0.21957 Eigenvalues --- 0.22000 0.22006 0.33682 0.33719 0.33722 Eigenvalues --- 0.34047 0.36669 0.37230 0.37230 0.37230 Eigenvalues --- 0.42220 0.44153 0.46448 0.47274 0.54784 Eigenvalues --- 0.79821 RFO step: Lambda=-7.17747495D-06 EMin= 2.15243374D-02 Quartic linear search produced a step of 0.07475. Iteration 1 RMS(Cart)= 0.00109549 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53689 -0.00040 -0.00067 -0.00016 -0.00084 2.53605 R2 2.79994 -0.00012 -0.00034 0.00046 0.00012 2.80006 R3 2.08085 -0.00004 -0.00008 0.00001 -0.00007 2.08078 R4 2.73544 0.00002 -0.00032 0.00068 0.00036 2.73579 R5 2.07851 0.00006 -0.00020 0.00033 0.00012 2.07864 R6 2.53687 -0.00039 -0.00068 -0.00014 -0.00082 2.53606 R7 2.07851 0.00006 -0.00020 0.00033 0.00013 2.07864 R8 2.79994 -0.00012 -0.00034 0.00046 0.00012 2.80006 R9 2.08085 -0.00004 -0.00008 0.00002 -0.00006 2.08078 R10 2.87625 -0.00070 -0.00021 -0.00054 -0.00075 2.87550 R11 2.12799 -0.00039 -0.00028 -0.00076 -0.00104 2.12695 R12 2.12800 -0.00039 -0.00028 -0.00076 -0.00104 2.12696 R13 2.12799 -0.00039 -0.00028 -0.00076 -0.00104 2.12695 R14 2.12800 -0.00039 -0.00028 -0.00076 -0.00104 2.12696 A1 2.15319 0.00006 -0.00014 0.00048 0.00034 2.15352 A2 2.11667 0.00018 0.00004 0.00131 0.00136 2.11803 A3 2.01333 -0.00023 0.00010 -0.00179 -0.00169 2.01164 A4 2.10653 -0.00008 0.00013 -0.00033 -0.00020 2.10634 A5 2.12435 0.00031 -0.00003 0.00209 0.00207 2.12642 A6 2.05231 -0.00023 -0.00010 -0.00177 -0.00187 2.05043 A7 2.10653 -0.00008 0.00013 -0.00032 -0.00020 2.10634 A8 2.05231 -0.00023 -0.00010 -0.00178 -0.00188 2.05043 A9 2.12434 0.00031 -0.00003 0.00210 0.00207 2.12642 A10 2.15319 0.00006 -0.00014 0.00047 0.00033 2.15352 A11 2.11666 0.00018 0.00004 0.00133 0.00137 2.11803 A12 2.01334 -0.00023 0.00010 -0.00180 -0.00170 2.01164 A13 2.02347 0.00002 0.00001 -0.00015 -0.00014 2.02333 A14 1.88578 0.00006 -0.00005 0.00050 0.00046 1.88624 A15 1.88573 0.00006 -0.00005 0.00050 0.00046 1.88619 A16 1.90372 -0.00013 -0.00004 -0.00109 -0.00113 1.90259 A17 1.90373 -0.00013 -0.00004 -0.00109 -0.00113 1.90261 A18 1.85409 0.00013 0.00017 0.00153 0.00169 1.85578 A19 2.02346 0.00002 0.00001 -0.00014 -0.00013 2.02333 A20 1.88577 0.00006 -0.00005 0.00051 0.00046 1.88623 A21 1.88574 0.00006 -0.00005 0.00050 0.00045 1.88619 A22 1.90372 -0.00013 -0.00003 -0.00110 -0.00113 1.90259 A23 1.90374 -0.00013 -0.00003 -0.00109 -0.00113 1.90261 A24 1.85410 0.00013 0.00017 0.00152 0.00169 1.85579 D1 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D2 3.14155 0.00000 0.00000 0.00001 0.00000 3.14155 D3 -3.14156 0.00000 0.00000 -0.00001 0.00000 -3.14156 D4 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D5 0.00043 0.00000 0.00000 0.00001 0.00001 0.00045 D6 2.14247 -0.00011 -0.00007 -0.00113 -0.00121 2.14126 D7 -2.14160 0.00011 0.00007 0.00116 0.00123 -2.14037 D8 -3.14122 0.00000 0.00000 0.00001 0.00001 -3.14120 D9 -0.99918 -0.00011 -0.00007 -0.00113 -0.00121 -1.00039 D10 0.99993 0.00011 0.00008 0.00116 0.00123 1.00117 D11 -0.00018 0.00000 0.00000 0.00000 -0.00001 -0.00018 D12 3.14141 0.00000 0.00000 0.00000 -0.00001 3.14141 D13 3.14144 0.00000 0.00000 -0.00002 -0.00002 3.14142 D14 -0.00016 0.00000 0.00000 -0.00002 -0.00002 -0.00018 D15 -0.00007 0.00000 0.00000 0.00000 0.00001 -0.00006 D16 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D17 3.14152 0.00000 0.00000 0.00001 0.00001 3.14153 D18 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D19 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D20 2.14253 -0.00011 -0.00008 -0.00115 -0.00122 2.14130 D21 -2.14155 0.00011 0.00007 0.00115 0.00122 -2.14033 D22 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D23 -0.99912 -0.00011 -0.00007 -0.00115 -0.00123 -1.00035 D24 0.99999 0.00011 0.00008 0.00114 0.00122 1.00121 D25 -0.00062 0.00000 0.00000 -0.00001 -0.00001 -0.00064 D26 -2.13318 0.00001 0.00008 0.00029 0.00037 -2.13281 D27 2.13191 -0.00001 -0.00008 -0.00032 -0.00040 2.13151 D28 -2.13320 0.00001 0.00008 0.00030 0.00038 -2.13282 D29 2.01743 0.00001 0.00016 0.00060 0.00077 2.01819 D30 -0.00067 0.00000 0.00000 -0.00001 -0.00001 -0.00068 D31 2.13190 -0.00001 -0.00008 -0.00032 -0.00040 2.13150 D32 -0.00066 0.00000 0.00000 -0.00002 -0.00002 -0.00068 D33 -2.01875 -0.00001 -0.00016 -0.00063 -0.00079 -2.01954 Item Value Threshold Converged? Maximum Force 0.000704 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.003638 0.001800 NO RMS Displacement 0.001096 0.001200 YES Predicted change in Energy=-4.234247D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104026 -0.208392 0.000119 2 6 0 1.237899 -0.192439 0.000442 3 6 0 1.961825 1.061285 -0.000013 4 6 0 1.304802 2.231476 -0.000975 5 6 0 -0.173181 2.336768 -0.001714 6 6 0 -0.934073 1.019021 -0.000666 7 1 0 -0.665738 -1.155443 0.000486 8 1 0 1.829165 -1.119980 0.001065 9 1 0 3.060728 1.012885 0.000465 10 1 0 1.844218 3.191403 -0.001328 11 1 0 -0.480831 2.938490 0.898348 12 1 0 -1.608106 0.984146 -0.901385 13 1 0 -0.480013 2.936606 -0.903317 14 1 0 -1.607870 0.985412 0.900281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342019 0.000000 3 C 2.424834 1.447720 0.000000 4 C 2.817402 2.424839 1.342024 0.000000 5 C 2.546099 2.896210 2.486988 1.481728 0.000000 6 C 1.481729 2.486985 2.896207 2.546097 1.521649 7 H 1.101102 2.133356 3.437728 3.918450 3.526776 8 H 2.137339 1.099967 2.185295 3.392229 3.994809 9 H 3.392224 2.185295 1.099968 2.137345 3.494400 10 H 3.918451 3.437733 2.133362 1.101103 2.190958 11 H 3.294186 3.682795 3.208975 2.120644 1.125535 12 H 2.120640 3.208954 3.682775 3.294177 2.167488 13 H 3.293717 3.682244 3.208639 2.120611 1.125540 14 H 2.120615 3.208651 3.682256 3.293720 2.167508 6 7 8 9 10 6 C 0.000000 7 H 2.190958 0.000000 8 H 3.494397 2.495155 0.000000 9 H 3.994806 4.311403 2.462897 0.000000 10 H 3.526775 5.019457 4.311410 2.495163 0.000000 11 H 2.167491 4.195311 4.755247 4.129986 2.505839 12 H 1.125536 2.505848 4.129963 4.755225 4.195310 13 H 2.167506 4.194785 4.754587 4.129694 2.506104 14 H 1.125539 2.506093 4.129706 4.754601 4.194782 11 12 13 14 11 H 0.000000 12 H 2.886044 0.000000 13 H 1.801666 2.254927 0.000000 14 H 2.254935 1.801667 2.886552 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 0.125136 -1.408695 -0.000053 2 6 0 1.279237 -0.723812 -0.000088 3 6 0 1.279181 0.723908 0.000081 4 6 0 0.125023 1.408706 0.000066 5 6 0 -1.207533 0.760778 -0.000199 6 6 0 -1.207472 -0.760871 0.000194 7 1 0 0.112305 -2.509723 -0.000152 8 1 0 2.255106 -1.231363 -0.000235 9 1 0 2.255012 1.231533 0.000224 10 1 0 0.112107 2.509734 0.000194 11 1 0 -1.774352 1.127621 0.900342 12 1 0 -1.774240 -1.127754 -0.900362 13 1 0 -1.773721 1.127173 -0.901324 14 1 0 -1.773650 -1.127314 0.901305 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1441738 5.0133288 2.6252465 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 131.5820327038 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) = 0.279581568474E-01 A.U. after 8 cycles Convg = 0.4827D-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 -0.000035967 0.000029032 -0.000000194 2 6 -0.000076164 -0.000154139 0.000000334 3 6 0.000093146 0.000149381 -0.000000034 4 6 -0.000038908 0.000010633 0.000000260 5 6 -0.000074206 0.000077446 -0.000000585 6 6 -0.000104380 0.000025264 -0.000000175 7 1 -0.000040903 0.000010029 -0.000000368 8 1 0.000051395 0.000012482 -0.000000113 9 1 0.000014276 -0.000050293 0.000000256 10 1 -0.000029211 0.000029484 -0.000000153 11 1 0.000048849 -0.000054147 -0.000002644 12 1 0.000070960 -0.000015273 0.000003017 13 1 0.000049337 -0.000054384 0.000002623 14 1 0.000071777 -0.000015515 -0.000002224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154139 RMS 0.000052955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000149322 RMS 0.000031427 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= -4.77D-06 DEPred=-4.23D-06 R= 1.13D+00 SS= 1.41D+00 RLast= 7.57D-03 DXNew= 1.0691D+00 2.2701D-02 Trust test= 1.13D+00 RLast= 7.57D-03 DXMaxT set to 6.36D-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 0.06118 Eigenvalues --- 0.06598 0.10541 0.10572 0.11171 0.11956 Eigenvalues --- 0.12869 0.15940 0.16000 0.16000 0.22000 Eigenvalues --- 0.22009 0.22080 0.33719 0.33720 0.33744 Eigenvalues --- 0.34111 0.36469 0.37230 0.37230 0.37230 Eigenvalues --- 0.42219 0.44015 0.46448 0.48385 0.53894 Eigenvalues --- 0.80838 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.58318048D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14833 -0.14833 Iteration 1 RMS(Cart)= 0.00027888 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 2.53605 0.00005 -0.00012 0.00009 -0.00004 2.53601 R2 2.80006 -0.00004 0.00002 -0.00006 -0.00004 2.80002 R3 2.08078 0.00001 -0.00001 0.00005 0.00004 2.08082 R4 2.73579 0.00015 0.00005 0.00037 0.00042 2.73621 R5 2.07864 0.00002 0.00002 0.00001 0.00003 2.07867 R6 2.53606 0.00004 -0.00012 0.00007 -0.00006 2.53600 R7 2.07864 0.00002 0.00002 0.00001 0.00003 2.07867 R8 2.80006 -0.00004 0.00002 -0.00006 -0.00004 2.80002 R9 2.08078 0.00001 -0.00001 0.00004 0.00003 2.08082 R10 2.87550 -0.00002 -0.00011 0.00014 0.00003 2.87553 R11 2.12695 -0.00004 -0.00015 -0.00002 -0.00017 2.12678 R12 2.12696 -0.00004 -0.00015 -0.00002 -0.00017 2.12679 R13 2.12695 -0.00004 -0.00015 -0.00002 -0.00017 2.12678 R14 2.12696 -0.00004 -0.00015 -0.00002 -0.00017 2.12679 A1 2.15352 -0.00001 0.00005 -0.00003 0.00002 2.15354 A2 2.11803 0.00005 0.00020 0.00020 0.00041 2.11843 A3 2.01164 -0.00004 -0.00025 -0.00017 -0.00042 2.01121 A4 2.10634 -0.00002 -0.00003 -0.00002 -0.00005 2.10628 A5 2.12642 0.00006 0.00031 0.00022 0.00053 2.12694 A6 2.05043 -0.00004 -0.00028 -0.00020 -0.00048 2.04996 A7 2.10634 -0.00002 -0.00003 -0.00002 -0.00005 2.10628 A8 2.05043 -0.00004 -0.00028 -0.00020 -0.00047 2.04996 A9 2.12642 0.00006 0.00031 0.00022 0.00053 2.12694 A10 2.15352 -0.00001 0.00005 -0.00003 0.00002 2.15354 A11 2.11803 0.00004 0.00020 0.00020 0.00040 2.11843 A12 2.01164 -0.00004 -0.00025 -0.00017 -0.00042 2.01121 A13 2.02333 0.00003 -0.00002 0.00005 0.00003 2.02336 A14 1.88624 -0.00003 0.00007 -0.00034 -0.00027 1.88597 A15 1.88619 -0.00003 0.00007 -0.00033 -0.00027 1.88592 A16 1.90259 -0.00001 -0.00017 0.00013 -0.00003 1.90256 A17 1.90261 -0.00001 -0.00017 0.00014 -0.00003 1.90258 A18 1.85578 0.00004 0.00025 0.00037 0.00063 1.85641 A19 2.02333 0.00003 -0.00002 0.00005 0.00003 2.02336 A20 1.88623 -0.00003 0.00007 -0.00033 -0.00026 1.88597 A21 1.88619 -0.00003 0.00007 -0.00033 -0.00027 1.88593 A22 1.90259 -0.00001 -0.00017 0.00014 -0.00003 1.90256 A23 1.90261 -0.00001 -0.00017 0.00014 -0.00003 1.90258 A24 1.85579 0.00004 0.00025 0.00037 0.00062 1.85641 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 D2 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D3 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14157 D4 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D5 0.00045 0.00000 0.00000 0.00001 0.00001 0.00046 D6 2.14126 -0.00001 -0.00018 -0.00004 -0.00022 2.14105 D7 -2.14037 0.00001 0.00018 0.00006 0.00024 -2.14012 D8 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D9 -1.00039 -0.00001 -0.00018 -0.00004 -0.00022 -1.00061 D10 1.00117 0.00001 0.00018 0.00006 0.00024 1.00141 D11 -0.00018 0.00000 0.00000 -0.00001 -0.00001 -0.00019 D12 3.14141 0.00000 0.00000 0.00000 -0.00001 3.14140 D13 3.14142 0.00000 0.00000 -0.00001 -0.00001 3.14141 D14 -0.00018 0.00000 0.00000 0.00000 -0.00001 -0.00018 D15 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00006 D16 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D17 3.14153 0.00000 0.00000 0.00000 0.00001 3.14154 D18 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 D19 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D20 2.14130 -0.00001 -0.00018 -0.00005 -0.00023 2.14107 D21 -2.14033 0.00001 0.00018 0.00005 0.00023 -2.14010 D22 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D23 -1.00035 -0.00001 -0.00018 -0.00005 -0.00023 -1.00058 D24 1.00121 0.00001 0.00018 0.00005 0.00023 1.00143 D25 -0.00064 0.00000 0.00000 -0.00001 -0.00001 -0.00065 D26 -2.13281 0.00002 0.00006 0.00029 0.00034 -2.13247 D27 2.13151 -0.00002 -0.00006 -0.00031 -0.00037 2.13114 D28 -2.13282 0.00002 0.00006 0.00029 0.00034 -2.13248 D29 2.01819 0.00004 0.00011 0.00058 0.00070 2.01889 D30 -0.00068 0.00000 0.00000 -0.00001 -0.00001 -0.00069 D31 2.13150 -0.00002 -0.00006 -0.00031 -0.00037 2.13113 D32 -0.00068 0.00000 0.00000 -0.00001 -0.00001 -0.00069 D33 -2.01954 -0.00004 -0.00012 -0.00061 -0.00072 -2.02027 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001024 0.001800 YES RMS Displacement 0.000279 0.001200 YES Predicted change in Energy=-2.196587D-07 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) 1.4817 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1011 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4477 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.1 -DE/DX = 0.0 ! ! R6 R(3,4) 1.342 -DE/DX = 0.0 ! ! R7 R(3,9) 1.1 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4817 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1011 -DE/DX = 0.0 ! ! R10 R(5,6) 1.5216 -DE/DX = 0.0 ! ! R11 R(5,11) 1.1255 -DE/DX = 0.0 ! ! R12 R(5,13) 1.1255 -DE/DX = 0.0 ! ! R13 R(6,12) 1.1255 -DE/DX = 0.0 ! ! R14 R(6,14) 1.1255 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.3877 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.354 -DE/DX = 0.0 ! ! A3 A(6,1,7) 115.2583 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6841 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.8346 -DE/DX = 0.0001 ! ! A6 A(3,2,8) 117.4812 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6842 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.4811 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.8347 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 123.3876 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.3541 -DE/DX = 0.0 ! ! A12 A(5,4,10) 115.2583 -DE/DX = 0.0 ! ! A13 A(4,5,6) 115.9281 -DE/DX = 0.0 ! ! A14 A(4,5,11) 108.0735 -DE/DX = 0.0 ! ! A15 A(4,5,13) 108.0707 -DE/DX = 0.0 ! ! A16 A(6,5,11) 109.0105 -DE/DX = 0.0 ! ! A17 A(6,5,13) 109.0113 -DE/DX = 0.0 ! ! A18 A(11,5,13) 106.3286 -DE/DX = 0.0 ! ! A19 A(1,6,5) 115.9282 -DE/DX = 0.0 ! ! A20 A(1,6,12) 108.073 -DE/DX = 0.0 ! ! A21 A(1,6,14) 108.0709 -DE/DX = 0.0 ! ! A22 A(5,6,12) 109.0102 -DE/DX = 0.0 ! ! A23 A(5,6,14) 109.0115 -DE/DX = 0.0 ! ! A24 A(12,6,14) 106.3287 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0018 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9976 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9983 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0012 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0256 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 122.6852 -DE/DX = 0.0 ! ! D7 D(2,1,6,14) -122.6341 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -179.9777 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -57.3181 -DE/DX = 0.0 ! ! D10 D(7,1,6,14) 57.3626 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -0.0104 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 179.9893 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) 179.9901 -DE/DX = 0.0 ! ! D14 D(8,2,3,9) -0.0102 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.0037 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) -180.0001 -DE/DX = 0.0 ! ! D17 D(9,3,4,5) 179.9966 -DE/DX = 0.0 ! ! D18 D(9,3,4,10) 0.0002 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0274 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 122.6876 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -122.6317 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -179.976 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -57.3158 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 57.3648 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.0364 -DE/DX = 0.0 ! ! D26 D(4,5,6,12) -122.2009 -DE/DX = 0.0 ! ! D27 D(4,5,6,14) 122.1264 -DE/DX = 0.0 ! ! D28 D(11,5,6,1) -122.2016 -DE/DX = 0.0 ! ! D29 D(11,5,6,12) 115.6339 -DE/DX = 0.0 ! ! D30 D(11,5,6,14) -0.0388 -DE/DX = 0.0 ! ! D31 D(13,5,6,1) 122.1258 -DE/DX = 0.0 ! ! D32 D(13,5,6,12) -0.0387 -DE/DX = 0.0 ! ! D33 D(13,5,6,14) -115.7114 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104026 -0.208392 0.000119 2 6 0 1.237899 -0.192439 0.000442 3 6 0 1.961825 1.061285 -0.000013 4 6 0 1.304802 2.231476 -0.000975 5 6 0 -0.173181 2.336768 -0.001714 6 6 0 -0.934073 1.019021 -0.000666 7 1 0 -0.665738 -1.155443 0.000486 8 1 0 1.829165 -1.119980 0.001065 9 1 0 3.060728 1.012885 0.000465 10 1 0 1.844218 3.191403 -0.001328 11 1 0 -0.480831 2.938490 0.898348 12 1 0 -1.608106 0.984146 -0.901385 13 1 0 -0.480013 2.936606 -0.903317 14 1 0 -1.607870 0.985412 0.900281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342019 0.000000 3 C 2.424834 1.447720 0.000000 4 C 2.817402 2.424839 1.342024 0.000000 5 C 2.546099 2.896210 2.486988 1.481728 0.000000 6 C 1.481729 2.486985 2.896207 2.546097 1.521649 7 H 1.101102 2.133356 3.437728 3.918450 3.526776 8 H 2.137339 1.099967 2.185295 3.392229 3.994809 9 H 3.392224 2.185295 1.099968 2.137345 3.494400 10 H 3.918451 3.437733 2.133362 1.101103 2.190958 11 H 3.294186 3.682795 3.208975 2.120644 1.125535 12 H 2.120640 3.208954 3.682775 3.294177 2.167488 13 H 3.293717 3.682244 3.208639 2.120611 1.125540 14 H 2.120615 3.208651 3.682256 3.293720 2.167508 6 7 8 9 10 6 C 0.000000 7 H 2.190958 0.000000 8 H 3.494397 2.495155 0.000000 9 H 3.994806 4.311403 2.462897 0.000000 10 H 3.526775 5.019457 4.311410 2.495163 0.000000 11 H 2.167491 4.195311 4.755247 4.129986 2.505839 12 H 1.125536 2.505848 4.129963 4.755225 4.195310 13 H 2.167506 4.194785 4.754587 4.129694 2.506104 14 H 1.125539 2.506093 4.129706 4.754601 4.194782 11 12 13 14 11 H 0.000000 12 H 2.886044 0.000000 13 H 1.801666 2.254927 0.000000 14 H 2.254935 1.801667 2.886552 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 0.125136 -1.408695 -0.000053 2 6 0 1.279237 -0.723812 -0.000088 3 6 0 1.279181 0.723908 0.000081 4 6 0 0.125023 1.408706 0.000066 5 6 0 -1.207533 0.760778 -0.000199 6 6 0 -1.207472 -0.760871 0.000194 7 1 0 0.112305 -2.509723 -0.000152 8 1 0 2.255106 -1.231363 -0.000235 9 1 0 2.255012 1.231533 0.000224 10 1 0 0.112107 2.509734 0.000194 11 1 0 -1.774352 1.127621 0.900342 12 1 0 -1.774240 -1.127754 -0.900362 13 1 0 -1.773721 1.127173 -0.901324 14 1 0 -1.773650 -1.127314 0.901305 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1441738 5.0133288 2.6252465 ********************************************************************** 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 4.154000 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 4.139196 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.127724 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.127725 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 0.878268 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.873051 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.873050 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878267 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913882 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.913882 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 0.913880 0.000000 14 H 0.000000 0.913880 Mulliken atomic charges: 1 1 C -0.154000 2 C -0.139196 3 C -0.139196 4 C -0.154000 5 C -0.127724 6 C -0.127725 7 H 0.121732 8 H 0.126949 9 H 0.126950 10 H 0.121733 11 H 0.086118 12 H 0.086118 13 H 0.086120 14 H 0.086120 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032268 2 C -0.012247 3 C -0.012247 4 C -0.032267 5 C 0.044514 6 C 0.044514 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= 1.315820327038D+02 E-N=-2.211798222508D+02 KE=-2.018486635493D+01 1|1|UNPC-CHWS-132|FOpt|RAM1|ZDO|C6H8|MH2710|14-Mar-2013|0||# opt am1 g eom=connectivity||cyclohexa-1-3-diene-opti||0,1|C,-0.10402555,-0.20839 18084,0.0001190591|C,1.2378985013,-0.192438902,0.0004421714|C,1.961825 3898,1.0612850308,-0.0000125405|C,1.3048016421,2.2314764409,-0.0009747 821|C,-0.1731805523,2.3367676272,-0.001714012|C,-0.9340730558,1.019020 6543,-0.0006661715|H,-0.6657378917,-1.1554429118,0.000486327|H,1.82916 48316,-1.1199797656,0.0010650599|H,3.0607279286,1.0128850745,0.0004646 579|H,1.8442175615,3.1914029151,-0.0013275575|H,-0.4808308531,2.938490 1898,0.8983476728|H,-1.6081060495,0.9841463155,-0.9013850179|H,-0.4800 13159,2.9366058991,-0.9033169729|H,-1.6078697334,0.9854122404,0.900281 2664||Version=EM64W-G09RevC.01|State=1-A|HF=0.0279582|RMSD=4.827e-009| RMSF=5.296e-005|Dipole=-0.1553403,0.0896967,-0.0001014|PG=C01 [X(C6H8) ]||@ THE MOLECULE ALSO HAS A BODY. WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 18:55:14 2013.