Entering Link 1 = C:\G09W\l1.exe PID= 2996. 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\mf2310\3rdYearCompLab\CYCLOHEXADIENE_OPT_321G2.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.27135 0.73686 -0.00009 C 0.14707 1.42555 -0.00008 C -1.22604 0.7819 0.00021 C -1.22601 -0.78195 -0.0002 C 0.14712 -1.42554 0.00005 C 1.27137 -0.73682 0.00011 H 2.22031 1.23728 -0.00022 H 0.16361 2.49967 -0.00019 H -1.76902 1.14148 0.86888 H -1.76953 -1.14197 0.86794 H 0.1637 -2.49967 0.00012 H 2.22036 -1.2372 0.00025 H -1.76901 -1.14156 -0.86884 H -1.76961 1.14192 -0.8679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3184 estimate D2E/DX2 ! ! R2 R(1,6) 1.4737 estimate D2E/DX2 ! ! R3 R(1,7) 1.0728 estimate D2E/DX2 ! ! R4 R(2,3) 1.5165 estimate D2E/DX2 ! ! R5 R(2,8) 1.0742 estimate D2E/DX2 ! ! R6 R(3,4) 1.5638 estimate D2E/DX2 ! ! R7 R(3,9) 1.0857 estimate D2E/DX2 ! ! R8 R(3,14) 1.0857 estimate D2E/DX2 ! ! R9 R(4,5) 1.5165 estimate D2E/DX2 ! ! R10 R(4,10) 1.0857 estimate D2E/DX2 ! ! R11 R(4,13) 1.0857 estimate D2E/DX2 ! ! R12 R(5,6) 1.3184 estimate D2E/DX2 ! ! R13 R(5,11) 1.0742 estimate D2E/DX2 ! ! R14 R(6,12) 1.0728 estimate D2E/DX2 ! ! A1 A(2,1,6) 121.4909 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.706 estimate D2E/DX2 ! ! A3 A(6,1,7) 117.8031 estimate D2E/DX2 ! ! A4 A(1,2,3) 123.3951 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.6076 estimate D2E/DX2 ! ! A6 A(3,2,8) 115.9974 estimate D2E/DX2 ! ! A7 A(2,3,4) 115.114 estimate D2E/DX2 ! ! A8 A(2,3,9) 108.2053 estimate D2E/DX2 ! ! A9 A(2,3,14) 108.2066 estimate D2E/DX2 ! ! A10 A(4,3,9) 109.3549 estimate D2E/DX2 ! ! A11 A(4,3,14) 109.354 estimate D2E/DX2 ! ! A12 A(9,3,14) 106.2329 estimate D2E/DX2 ! ! A13 A(3,4,5) 115.1139 estimate D2E/DX2 ! ! A14 A(3,4,10) 109.3534 estimate D2E/DX2 ! ! A15 A(3,4,13) 109.3556 estimate D2E/DX2 ! ! A16 A(5,4,10) 108.2062 estimate D2E/DX2 ! ! A17 A(5,4,13) 108.2055 estimate D2E/DX2 ! ! A18 A(10,4,13) 106.233 estimate D2E/DX2 ! ! A19 A(4,5,6) 123.395 estimate D2E/DX2 ! ! A20 A(4,5,11) 115.9973 estimate D2E/DX2 ! ! A21 A(6,5,11) 120.6077 estimate D2E/DX2 ! ! A22 A(1,6,5) 121.491 estimate D2E/DX2 ! ! A23 A(1,6,12) 117.8031 estimate D2E/DX2 ! ! A24 A(5,6,12) 120.7059 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0028 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9977 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.995 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0001 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0131 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9898 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.989 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.008 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0277 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 122.6196 estimate D2E/DX2 ! ! D11 D(1,2,3,14) -122.6748 estimate D2E/DX2 ! ! D12 D(8,2,3,4) 179.9772 estimate D2E/DX2 ! ! D13 D(8,2,3,9) -57.3755 estimate D2E/DX2 ! ! D14 D(8,2,3,14) 57.3301 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.0365 estimate D2E/DX2 ! ! D16 D(2,3,4,10) 122.0663 estimate D2E/DX2 ! ! D17 D(2,3,4,13) -121.9942 estimate D2E/DX2 ! ! D18 D(9,3,4,5) -121.9934 estimate D2E/DX2 ! ! D19 D(9,3,4,10) 0.0364 estimate D2E/DX2 ! ! D20 D(9,3,4,13) 115.9759 estimate D2E/DX2 ! ! D21 D(14,3,4,5) 122.0673 estimate D2E/DX2 ! ! D22 D(14,3,4,10) -115.9028 estimate D2E/DX2 ! ! D23 D(14,3,4,13) 0.0367 estimate D2E/DX2 ! ! D24 D(3,4,5,6) -0.0246 estimate D2E/DX2 ! ! D25 D(3,4,5,11) 179.9794 estimate D2E/DX2 ! ! D26 D(10,4,5,6) -122.6706 estimate D2E/DX2 ! ! D27 D(10,4,5,11) 57.3333 estimate D2E/DX2 ! ! D28 D(13,4,5,6) 122.6238 estimate D2E/DX2 ! ! D29 D(13,4,5,11) -57.3723 estimate D2E/DX2 ! ! D30 D(4,5,6,1) -0.0006 estimate D2E/DX2 ! ! D31 D(4,5,6,12) -179.9975 estimate D2E/DX2 ! ! D32 D(11,5,6,1) 179.9953 estimate D2E/DX2 ! ! D33 D(11,5,6,12) -0.0016 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271348 0.736861 -0.000094 2 6 0 0.147068 1.425549 -0.000076 3 6 0 -1.226036 0.781902 0.000208 4 6 0 -1.226009 -0.781945 -0.000201 5 6 0 0.147120 -1.425544 0.000052 6 6 0 1.271374 -0.736816 0.000105 7 1 0 2.220314 1.237281 -0.000220 8 1 0 0.163611 2.499671 -0.000185 9 1 0 -1.769019 1.141481 0.868875 10 1 0 -1.769534 -1.141969 0.867936 11 1 0 0.163700 -2.499665 0.000124 12 1 0 2.220358 -1.237202 0.000247 13 1 0 -1.769008 -1.141555 -0.868844 14 1 0 -1.769606 1.141917 -0.867904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318445 0.000000 3 C 2.497790 1.516475 0.000000 4 C 2.922938 2.599687 1.563847 0.000000 5 C 2.437188 2.851093 2.599688 1.516477 0.000000 6 C 1.473677 2.437188 2.922937 2.497791 1.318444 7 H 1.072826 2.081777 3.476305 3.994298 3.374725 8 H 2.081966 1.074249 2.209491 3.563713 3.925250 9 H 3.187892 2.123007 1.085684 2.179385 3.319045 10 H 3.678375 3.319481 2.179363 1.085679 2.123017 11 H 3.420816 3.925249 3.563713 2.209492 1.074249 12 H 2.190330 3.374726 3.994298 3.476306 2.081775 13 H 3.677899 3.319055 2.179394 1.085683 2.123011 14 H 3.188192 2.123019 1.085678 2.179369 3.319494 6 7 8 9 10 6 C 0.000000 7 H 2.190330 0.000000 8 H 3.420817 2.413225 0.000000 9 H 3.677873 4.084028 2.516943 0.000000 10 H 3.188166 4.725824 4.213339 2.283450 0.000000 11 H 2.081965 4.265493 4.999336 4.212846 2.516710 12 H 1.072827 2.474483 4.265493 4.725228 4.084261 13 H 3.187916 4.725257 4.212851 2.869132 1.736780 14 H 3.678401 4.084291 2.516696 1.736779 2.868671 11 12 13 14 11 H 0.000000 12 H 2.413225 0.000000 13 H 2.516928 4.084055 0.000000 14 H 4.213344 4.725855 2.283472 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271351 0.736855 -0.000094 2 6 0 0.147075 1.425548 -0.000076 3 6 0 -1.226032 0.781908 0.000208 4 6 0 -1.226013 -0.781939 -0.000201 5 6 0 0.147113 -1.425545 0.000052 6 6 0 1.271370 -0.736822 0.000105 7 1 0 2.220320 1.237271 -0.000220 8 1 0 0.163623 2.499670 -0.000185 9 1 0 -1.769014 1.141489 0.868875 10 1 0 -1.769539 -1.141961 0.867936 11 1 0 0.163688 -2.499666 0.000124 12 1 0 2.220352 -1.237212 0.000247 13 1 0 -1.769013 -1.141547 -0.868844 14 1 0 -1.769601 1.141925 -0.867904 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0310799 5.0051420 2.5871320 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1775477120 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Keep R1 ints in memory in canonical form, NReq=3922687. SCF Done: E(RHF) = -230.539670466 A.U. after 11 cycles Convg = 0.4268D-08 -V/T = 2.0017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16981 -11.16947 -11.16834 -11.16812 -11.16324 Alpha occ. eigenvalues -- -11.16271 -1.12516 -1.01446 -1.00490 -0.85583 Alpha occ. eigenvalues -- -0.80135 -0.69036 -0.65402 -0.62314 -0.59197 Alpha occ. eigenvalues -- -0.58208 -0.53235 -0.51328 -0.46870 -0.45001 Alpha occ. eigenvalues -- -0.42894 -0.29886 Alpha virt. eigenvalues -- 0.13780 0.26102 0.29176 0.30297 0.30694 Alpha virt. eigenvalues -- 0.32733 0.35384 0.35469 0.38244 0.42233 Alpha virt. eigenvalues -- 0.42668 0.44783 0.46464 0.55736 0.70350 Alpha virt. eigenvalues -- 0.79685 0.88180 0.91806 0.93988 0.98118 Alpha virt. eigenvalues -- 1.02444 1.04401 1.05380 1.07919 1.10933 Alpha virt. eigenvalues -- 1.11173 1.13615 1.13904 1.20277 1.24140 Alpha virt. eigenvalues -- 1.31897 1.32476 1.33573 1.36321 1.39275 Alpha virt. eigenvalues -- 1.41940 1.43940 1.44487 1.45711 1.54901 Alpha virt. eigenvalues -- 1.63537 1.70842 1.74623 1.81462 2.01509 Alpha virt. eigenvalues -- 2.20012 2.28926 2.89406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207150 0.556176 -0.086827 0.002095 -0.099265 0.339162 2 C 0.556176 5.250684 0.279488 -0.058232 -0.007357 -0.099265 3 C -0.086827 0.279488 5.409716 0.248158 -0.058232 0.002095 4 C 0.002095 -0.058232 0.248158 5.409715 0.279488 -0.086827 5 C -0.099265 -0.007357 -0.058232 0.279488 5.250683 0.556176 6 C 0.339162 -0.099265 0.002095 -0.086827 0.556176 5.207151 7 H 0.401636 -0.037228 0.002200 0.000081 0.002028 -0.032102 8 H -0.041198 0.403414 -0.036927 0.001982 -0.000159 0.002729 9 H 0.001671 -0.050978 0.389071 -0.041133 0.003113 -0.000158 10 H -0.000160 0.003114 -0.041131 0.389078 -0.050969 0.001676 11 H 0.002729 -0.000159 0.001982 -0.036927 0.403414 -0.041198 12 H -0.032102 0.002028 0.000081 0.002200 -0.037228 0.401636 13 H -0.000158 0.003113 -0.041131 0.389070 -0.050977 0.001671 14 H 0.001676 -0.050968 0.389077 -0.041129 0.003114 -0.000160 7 8 9 10 11 12 1 C 0.401636 -0.041198 0.001671 -0.000160 0.002729 -0.032102 2 C -0.037228 0.403414 -0.050978 0.003114 -0.000159 0.002028 3 C 0.002200 -0.036927 0.389071 -0.041131 0.001982 0.000081 4 C 0.000081 0.001982 -0.041133 0.389078 -0.036927 0.002200 5 C 0.002028 -0.000159 0.003113 -0.050969 0.403414 -0.037228 6 C -0.032102 0.002729 -0.000158 0.001676 -0.041198 0.401636 7 H 0.437329 -0.002129 -0.000045 -0.000001 -0.000035 -0.000688 8 H -0.002129 0.450306 -0.000801 -0.000031 0.000002 -0.000035 9 H -0.000045 -0.000801 0.506422 -0.005713 -0.000031 -0.000001 10 H -0.000001 -0.000031 -0.005713 0.506412 -0.000804 -0.000045 11 H -0.000035 0.000002 -0.000031 -0.000804 0.450306 -0.002129 12 H -0.000688 -0.000035 -0.000001 -0.000045 -0.002129 0.437330 13 H -0.000001 -0.000031 0.002167 -0.029264 -0.000801 -0.000045 14 H -0.000045 -0.000804 -0.029264 0.002164 -0.000031 -0.000001 13 14 1 C -0.000158 0.001676 2 C 0.003113 -0.050968 3 C -0.041131 0.389077 4 C 0.389070 -0.041129 5 C -0.050977 0.003114 6 C 0.001671 -0.000160 7 H -0.000001 -0.000045 8 H -0.000031 -0.000804 9 H 0.002167 -0.029264 10 H -0.029264 0.002164 11 H -0.000801 -0.000031 12 H -0.000045 -0.000001 13 H 0.506421 -0.005713 14 H -0.005713 0.506412 Mulliken atomic charges: 1 1 C -0.252586 2 C -0.193829 3 C -0.457619 4 C -0.457618 5 C -0.193829 6 C -0.252586 7 H 0.228997 8 H 0.223682 9 H 0.225681 10 H 0.225674 11 H 0.223682 12 H 0.228997 13 H 0.225680 14 H 0.225673 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023589 2 C 0.029853 3 C -0.006265 4 C -0.006264 5 C 0.029853 6 C -0.023589 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 517.7747 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5067 Y= 0.0000 Z= 0.0000 Tot= 0.5067 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5469 YY= -34.7169 ZZ= -40.4233 XY= 0.0000 XZ= 0.0000 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0155 YY= 1.8455 ZZ= -3.8610 XY= 0.0000 XZ= 0.0000 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.4478 YYY= 0.0000 ZZZ= 0.0001 XYY= 0.1270 XXY= 0.0001 XXZ= 0.0001 XZZ= -4.6941 YZZ= -0.0001 YYZ= -0.0002 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -313.5295 YYYY= -299.4515 ZZZZ= -54.6325 XXXY= 0.0001 XXXZ= 0.0005 YYYX= -0.0001 YYYZ= -0.0048 ZZZX= -0.0001 ZZZY= 0.0030 XXYY= -104.9080 XXZZ= -64.4104 YYZZ= -68.1808 XXYZ= -0.0043 YYXZ= 0.0001 ZZXY= 0.0001 N-N= 2.181775477120D+02 E-N=-9.723116865471D+02 KE= 2.301514414594D+02 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 0.000052483 -0.000263656 0.000004332 2 6 -0.000192068 -0.000010960 -0.000000940 3 6 0.000132859 0.000454601 0.000001295 4 6 0.000134463 -0.000455101 -0.000001605 5 6 -0.000194524 0.000010950 0.000002297 6 6 0.000054077 0.000264338 -0.000003956 7 1 -0.000021119 0.000050247 -0.000001469 8 1 0.000008214 0.000068046 -0.000000923 9 1 0.000011429 0.000006084 -0.000007080 10 1 0.000008005 -0.000006622 -0.000009047 11 1 0.000008333 -0.000068345 0.000001873 12 1 -0.000021101 -0.000050228 0.000000219 13 1 0.000010959 -0.000005324 0.000006519 14 1 0.000007990 0.000005971 0.000008484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000455101 RMS 0.000127778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000417042 RMS 0.000063515 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00369 0.01172 0.01390 0.01651 0.02081 Eigenvalues --- 0.02105 0.02509 0.03476 0.03593 0.05336 Eigenvalues --- 0.05631 0.09762 0.09771 0.09932 0.12441 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21982 Eigenvalues --- 0.21997 0.22000 0.26209 0.29844 0.30508 Eigenvalues --- 0.34587 0.35316 0.35316 0.35317 0.35317 Eigenvalues --- 0.36698 0.36698 0.36875 0.36875 0.59212 Eigenvalues --- 0.61151 RFO step: Lambda=-1.05284165D-06 EMin= 3.69305929D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034883 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49150 0.00008 0.00000 0.00013 0.00013 2.49163 R2 2.78485 -0.00011 0.00000 -0.00031 -0.00031 2.78454 R3 2.02735 0.00000 0.00000 0.00001 0.00001 2.02736 R4 2.86572 -0.00016 0.00000 -0.00052 -0.00052 2.86521 R5 2.03004 0.00007 0.00000 0.00019 0.00019 2.03022 R6 2.95524 0.00042 0.00000 0.00158 0.00158 2.95682 R7 2.05165 -0.00001 0.00000 -0.00003 -0.00003 2.05162 R8 2.05163 -0.00001 0.00000 -0.00002 -0.00002 2.05161 R9 2.86573 -0.00016 0.00000 -0.00052 -0.00052 2.86521 R10 2.05164 -0.00001 0.00000 -0.00003 -0.00003 2.05161 R11 2.05164 -0.00001 0.00000 -0.00003 -0.00003 2.05162 R12 2.49150 0.00008 0.00000 0.00013 0.00013 2.49163 R13 2.03004 0.00007 0.00000 0.00019 0.00019 2.03022 R14 2.02735 0.00000 0.00000 0.00001 0.00001 2.02736 A1 2.12042 0.00005 0.00000 0.00023 0.00023 2.12065 A2 2.10672 -0.00008 0.00000 -0.00046 -0.00046 2.10625 A3 2.05605 0.00003 0.00000 0.00023 0.00023 2.05628 A4 2.15365 -0.00004 0.00000 -0.00017 -0.00017 2.15348 A5 2.10500 0.00001 0.00000 0.00004 0.00004 2.10504 A6 2.02454 0.00003 0.00000 0.00013 0.00013 2.02467 A7 2.00912 -0.00001 0.00000 -0.00006 -0.00006 2.00906 A8 1.88854 0.00000 0.00000 -0.00007 -0.00007 1.88847 A9 1.88856 0.00000 0.00000 -0.00005 -0.00005 1.88851 A10 1.90860 0.00001 0.00000 0.00010 0.00010 1.90870 A11 1.90859 0.00001 0.00000 0.00008 0.00008 1.90867 A12 1.85411 0.00000 0.00000 0.00000 0.00000 1.85412 A13 2.00912 -0.00001 0.00000 -0.00006 -0.00006 2.00906 A14 1.90858 0.00001 0.00000 0.00009 0.00009 1.90867 A15 1.90861 0.00001 0.00000 0.00009 0.00009 1.90870 A16 1.88855 0.00000 0.00000 -0.00005 -0.00005 1.88850 A17 1.88854 0.00000 0.00000 -0.00006 -0.00006 1.88848 A18 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A19 2.15365 -0.00004 0.00000 -0.00017 -0.00017 2.15348 A20 2.02453 0.00003 0.00000 0.00013 0.00013 2.02467 A21 2.10500 0.00001 0.00000 0.00004 0.00004 2.10504 A22 2.12042 0.00005 0.00000 0.00023 0.00023 2.12065 A23 2.05605 0.00003 0.00000 0.00023 0.00023 2.05628 A24 2.10672 -0.00008 0.00000 -0.00046 -0.00046 2.10626 D1 0.00005 0.00000 0.00000 0.00002 0.00002 0.00007 D2 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D3 -3.14151 0.00000 0.00000 -0.00001 -0.00001 -3.14151 D4 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D5 0.00023 0.00000 0.00000 0.00004 0.00004 0.00027 D6 -3.14142 0.00000 0.00000 0.00006 0.00007 -3.14135 D7 -3.14140 0.00000 0.00000 0.00007 0.00007 -3.14134 D8 0.00014 0.00000 0.00000 0.00009 0.00009 0.00023 D9 -0.00048 0.00000 0.00000 -0.00017 -0.00017 -0.00065 D10 2.14012 0.00000 0.00000 -0.00014 -0.00014 2.13998 D11 -2.14108 0.00000 0.00000 -0.00019 -0.00019 -2.14127 D12 3.14119 0.00000 0.00000 -0.00015 -0.00015 3.14104 D13 -1.00139 0.00000 0.00000 -0.00012 -0.00012 -1.00151 D14 1.00060 0.00000 0.00000 -0.00017 -0.00017 1.00042 D15 0.00064 0.00000 0.00000 0.00025 0.00025 0.00088 D16 2.13046 0.00000 0.00000 0.00021 0.00021 2.13066 D17 -2.12920 0.00001 0.00000 0.00031 0.00031 -2.12889 D18 -2.12919 0.00001 0.00000 0.00030 0.00030 -2.12888 D19 0.00064 0.00000 0.00000 0.00026 0.00026 0.00090 D20 2.02416 0.00001 0.00000 0.00036 0.00036 2.02452 D21 2.13048 0.00000 0.00000 0.00020 0.00020 2.13067 D22 -2.02289 -0.00001 0.00000 0.00016 0.00016 -2.02273 D23 0.00064 0.00000 0.00000 0.00026 0.00026 0.00090 D24 -0.00043 0.00000 0.00000 -0.00021 -0.00021 -0.00064 D25 3.14123 0.00000 0.00000 -0.00017 -0.00017 3.14106 D26 -2.14101 0.00000 0.00000 -0.00024 -0.00024 -2.14125 D27 1.00066 0.00000 0.00000 -0.00020 -0.00020 1.00045 D28 2.14019 0.00000 0.00000 -0.00019 -0.00019 2.14000 D29 -1.00134 0.00000 0.00000 -0.00015 -0.00015 -1.00148 D30 -0.00001 0.00000 0.00000 0.00006 0.00006 0.00005 D31 -3.14155 0.00000 0.00000 0.00004 0.00004 -3.14151 D32 3.14151 0.00000 0.00000 0.00002 0.00002 3.14153 D33 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.001087 0.001800 YES RMS Displacement 0.000349 0.001200 YES Predicted change in Energy=-5.264213D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3184 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.4737 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0728 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5165 -DE/DX = -0.0002 ! ! R5 R(2,8) 1.0742 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.5638 -DE/DX = 0.0004 ! ! R7 R(3,9) 1.0857 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0857 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5165 -DE/DX = -0.0002 ! ! R10 R(4,10) 1.0857 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0857 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3184 -DE/DX = 0.0001 ! ! R13 R(5,11) 1.0742 -DE/DX = 0.0001 ! ! R14 R(6,12) 1.0728 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.4909 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 120.706 -DE/DX = -0.0001 ! ! A3 A(6,1,7) 117.8031 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.3951 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.6076 -DE/DX = 0.0 ! ! A6 A(3,2,8) 115.9974 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.114 -DE/DX = 0.0 ! ! A8 A(2,3,9) 108.2053 -DE/DX = 0.0 ! ! A9 A(2,3,14) 108.2066 -DE/DX = 0.0 ! ! A10 A(4,3,9) 109.3549 -DE/DX = 0.0 ! ! A11 A(4,3,14) 109.354 -DE/DX = 0.0 ! ! A12 A(9,3,14) 106.2329 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.1139 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.3534 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.3556 -DE/DX = 0.0 ! ! A16 A(5,4,10) 108.2062 -DE/DX = 0.0 ! ! A17 A(5,4,13) 108.2055 -DE/DX = 0.0 ! ! A18 A(10,4,13) 106.233 -DE/DX = 0.0 ! ! A19 A(4,5,6) 123.395 -DE/DX = 0.0 ! ! A20 A(4,5,11) 115.9973 -DE/DX = 0.0 ! ! A21 A(6,5,11) 120.6077 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.491 -DE/DX = 0.0001 ! ! A23 A(1,6,12) 117.8031 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.7059 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 0.0028 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9977 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.995 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0131 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9898 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.989 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.008 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0277 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 122.6196 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) -122.6748 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) 179.9772 -DE/DX = 0.0 ! ! D13 D(8,2,3,9) -57.3755 -DE/DX = 0.0 ! ! D14 D(8,2,3,14) 57.3301 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0365 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 122.0663 -DE/DX = 0.0 ! ! D17 D(2,3,4,13) -121.9942 -DE/DX = 0.0 ! ! D18 D(9,3,4,5) -121.9934 -DE/DX = 0.0 ! ! D19 D(9,3,4,10) 0.0364 -DE/DX = 0.0 ! ! D20 D(9,3,4,13) 115.9759 -DE/DX = 0.0 ! ! D21 D(14,3,4,5) 122.0673 -DE/DX = 0.0 ! ! D22 D(14,3,4,10) -115.9028 -DE/DX = 0.0 ! ! D23 D(14,3,4,13) 0.0367 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) -0.0246 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) 179.9794 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -122.6706 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) 57.3333 -DE/DX = 0.0 ! ! D28 D(13,4,5,6) 122.6238 -DE/DX = 0.0 ! ! D29 D(13,4,5,11) -57.3723 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -0.0006 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) -179.9975 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 179.9953 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -0.0016 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271348 0.736861 -0.000094 2 6 0 0.147068 1.425549 -0.000076 3 6 0 -1.226036 0.781902 0.000208 4 6 0 -1.226009 -0.781945 -0.000201 5 6 0 0.147120 -1.425544 0.000052 6 6 0 1.271374 -0.736816 0.000105 7 1 0 2.220314 1.237281 -0.000220 8 1 0 0.163611 2.499671 -0.000185 9 1 0 -1.769019 1.141481 0.868875 10 1 0 -1.769534 -1.141969 0.867936 11 1 0 0.163700 -2.499665 0.000124 12 1 0 2.220358 -1.237202 0.000247 13 1 0 -1.769008 -1.141555 -0.868844 14 1 0 -1.769606 1.141917 -0.867904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318445 0.000000 3 C 2.497790 1.516475 0.000000 4 C 2.922938 2.599687 1.563847 0.000000 5 C 2.437188 2.851093 2.599688 1.516477 0.000000 6 C 1.473677 2.437188 2.922937 2.497791 1.318444 7 H 1.072826 2.081777 3.476305 3.994298 3.374725 8 H 2.081966 1.074249 2.209491 3.563713 3.925250 9 H 3.187892 2.123007 1.085684 2.179385 3.319045 10 H 3.678375 3.319481 2.179363 1.085679 2.123017 11 H 3.420816 3.925249 3.563713 2.209492 1.074249 12 H 2.190330 3.374726 3.994298 3.476306 2.081775 13 H 3.677899 3.319055 2.179394 1.085683 2.123011 14 H 3.188192 2.123019 1.085678 2.179369 3.319494 6 7 8 9 10 6 C 0.000000 7 H 2.190330 0.000000 8 H 3.420817 2.413225 0.000000 9 H 3.677873 4.084028 2.516943 0.000000 10 H 3.188166 4.725824 4.213339 2.283450 0.000000 11 H 2.081965 4.265493 4.999336 4.212846 2.516710 12 H 1.072827 2.474483 4.265493 4.725228 4.084261 13 H 3.187916 4.725257 4.212851 2.869132 1.736780 14 H 3.678401 4.084291 2.516696 1.736779 2.868671 11 12 13 14 11 H 0.000000 12 H 2.413225 0.000000 13 H 2.516928 4.084055 0.000000 14 H 4.213344 4.725855 2.283472 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271351 0.736855 -0.000094 2 6 0 0.147075 1.425548 -0.000076 3 6 0 -1.226032 0.781908 0.000208 4 6 0 -1.226013 -0.781939 -0.000201 5 6 0 0.147113 -1.425545 0.000052 6 6 0 1.271370 -0.736822 0.000105 7 1 0 2.220320 1.237271 -0.000220 8 1 0 0.163623 2.499670 -0.000185 9 1 0 -1.769014 1.141489 0.868875 10 1 0 -1.769539 -1.141961 0.867936 11 1 0 0.163688 -2.499666 0.000124 12 1 0 2.220352 -1.237212 0.000247 13 1 0 -1.769013 -1.141547 -0.868844 14 1 0 -1.769601 1.141925 -0.867904 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0310799 5.0051420 2.5871320 1|1|UNPC-CHWS-270|FOpt|RHF|3-21G|C6H8|MF2310|14-Mar-2013|0||# opt hf/3 -21g geom=connectivity||Title Card Required||0,1|C,1.271348,0.736861,- 0.000094|C,0.147068,1.425549,-0.000076|C,-1.226036,0.781902,0.000208|C ,-1.226009,-0.781945,-0.000201|C,0.14712,-1.425544,0.000052|C,1.271374 ,-0.736816,0.000105|H,2.220314,1.237281,-0.00022|H,0.163611,2.499671,- 0.000185|H,-1.769019,1.141481,0.868875|H,-1.769534,-1.141969,0.867936| H,0.1637,-2.499665,0.000124|H,2.220358,-1.237202,0.000247|H,-1.769008, -1.141555,-0.868844|H,-1.769606,1.141917,-0.867904||Version=EM64W-G09R evC.01|State=1-A|HF=-230.5396705|RMSD=4.268e-009|RMSF=1.278e-004|Dipol e=-0.1993435,-0.0000036,0.0000056|Quadrupole=1.4984621,1.3720754,-2.87 05375,0.0000032,0.000023,-0.000281|PG=C01 [X(C6H8)]||@ YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 16:44:03 2013.