Entering Link 1 = C:\G09W\l1.exe PID= 1276. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 04-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\ck1510\3rdyearlab\mod_3\cope rearrangement\for_gauche_3_in put_ckaye.chk --------------------------------- # opt rhf/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=1,16=1,25=1,30=1,71=1,116=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=1,16=1,25=1,30=1,71=1,116=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 2.27609 -0.96965 0.13299 C 1.69706 0.1354 -0.28733 H 2.04386 -1.4019 1.08887 H 3.00762 -1.48617 -0.45892 H 1.95544 0.53919 -1.25204 C 0.65978 0.91649 0.48195 H 1.0103 1.93643 0.61528 H 0.51574 0.48315 1.46464 C -0.70284 0.95803 -0.26246 H -1.36272 1.65938 0.23601 H -0.53633 1.32581 -1.27189 C -1.35252 -0.40224 -0.31685 C -2.53803 -0.68339 0.18131 H -0.77288 -1.17429 -0.78986 H -2.9551 -1.67095 0.12511 H -3.14309 0.06158 0.66517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3165 estimate D2E/DX2 ! ! R2 R(1,3) 1.0745 estimate D2E/DX2 ! ! R3 R(1,4) 1.0734 estimate D2E/DX2 ! ! R4 R(2,5) 1.0773 estimate D2E/DX2 ! ! R5 R(2,6) 1.5093 estimate D2E/DX2 ! ! R6 R(6,7) 1.0867 estimate D2E/DX2 ! ! R7 R(6,8) 1.0836 estimate D2E/DX2 ! ! R8 R(6,9) 1.5533 estimate D2E/DX2 ! ! R9 R(9,10) 1.0843 estimate D2E/DX2 ! ! R10 R(9,11) 1.0872 estimate D2E/DX2 ! ! R11 R(9,12) 1.5084 estimate D2E/DX2 ! ! R12 R(12,13) 1.3163 estimate D2E/DX2 ! ! R13 R(12,14) 1.0751 estimate D2E/DX2 ! ! R14 R(13,15) 1.0735 estimate D2E/DX2 ! ! R15 R(13,16) 1.0748 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.7806 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8428 estimate D2E/DX2 ! ! A3 A(3,1,4) 116.3763 estimate D2E/DX2 ! ! A4 A(1,2,5) 119.6746 estimate D2E/DX2 ! ! A5 A(1,2,6) 125.0279 estimate D2E/DX2 ! ! A6 A(5,2,6) 115.2967 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.0621 estimate D2E/DX2 ! ! A8 A(2,6,8) 110.2812 estimate D2E/DX2 ! ! A9 A(2,6,9) 111.8692 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.8754 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.4616 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.1902 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.3199 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.6429 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.7776 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.5313 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.7393 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.7278 estimate D2E/DX2 ! ! A19 A(9,12,13) 124.5323 estimate D2E/DX2 ! ! A20 A(9,12,14) 115.5465 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.9151 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.7757 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.961 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.2632 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -179.9931 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -0.3356 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 0.1881 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 179.8457 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 122.8064 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 4.518 estimate D2E/DX2 ! ! D7 D(1,2,6,9) -117.2126 estimate D2E/DX2 ! ! D8 D(5,2,6,7) -57.5227 estimate D2E/DX2 ! ! D9 D(5,2,6,8) -175.8111 estimate D2E/DX2 ! ! D10 D(5,2,6,9) 62.4583 estimate D2E/DX2 ! ! D11 D(2,6,9,10) -170.6183 estimate D2E/DX2 ! ! D12 D(2,6,9,11) -53.5434 estimate D2E/DX2 ! ! D13 D(2,6,9,12) 67.6822 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -50.2862 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 66.7887 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -171.9858 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 67.0258 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -175.8993 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -54.6738 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 120.8859 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -58.2145 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -0.5717 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -179.672 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -118.5191 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 62.3806 estimate D2E/DX2 ! ! D26 D(9,12,13,15) -179.4649 estimate D2E/DX2 ! ! D27 D(9,12,13,16) 0.6333 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.4014 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.6968 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.276085 -0.969652 0.132990 2 6 0 1.697061 0.135396 -0.287330 3 1 0 2.043859 -1.401904 1.088871 4 1 0 3.007622 -1.486172 -0.458918 5 1 0 1.955436 0.539191 -1.252044 6 6 0 0.659780 0.916492 0.481948 7 1 0 1.010301 1.936428 0.615276 8 1 0 0.515741 0.483149 1.464642 9 6 0 -0.702842 0.958028 -0.262460 10 1 0 -1.362719 1.659381 0.236014 11 1 0 -0.536330 1.325810 -1.271886 12 6 0 -1.352524 -0.402242 -0.316850 13 6 0 -2.538034 -0.683393 0.181306 14 1 0 -0.772882 -1.174290 -0.789860 15 1 0 -2.955099 -1.670947 0.125109 16 1 0 -3.143090 0.061577 0.665173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316461 0.000000 3 H 1.074467 2.092245 0.000000 4 H 1.073449 2.092007 1.825265 0.000000 5 H 2.073100 1.077257 3.042294 2.416245 0.000000 6 C 2.508337 1.509255 2.767488 3.488608 2.197227 7 H 3.206262 2.128393 3.526612 4.105774 2.516433 8 H 2.642488 2.141461 2.455560 3.713190 3.075101 9 C 3.570202 2.537100 3.865196 4.447500 2.867254 10 H 4.490359 3.458131 4.658712 5.429301 3.805167 11 H 3.892621 2.715598 4.435197 4.596494 2.613056 12 C 3.700151 3.096755 3.809303 4.495104 3.564195 13 C 4.822865 4.338901 4.725851 5.639915 4.872420 14 H 3.192135 2.840498 3.393444 3.807755 3.254743 15 H 5.277989 5.007552 5.098117 5.994103 5.558293 16 H 5.542032 4.933535 5.406083 6.441302 5.467980 6 7 8 9 10 6 C 0.000000 7 H 1.086698 0.000000 8 H 1.083614 1.754432 0.000000 9 C 1.553257 2.159293 2.166410 0.000000 10 H 2.168610 2.419053 2.534099 1.084347 0.000000 11 H 2.161979 2.515214 3.050494 1.087167 1.751556 12 C 2.535054 3.452706 2.729110 1.508436 2.134491 13 C 3.588318 4.431983 3.511881 2.501824 2.621631 14 H 2.835733 3.851067 3.080654 2.197689 3.070833 15 H 4.459767 5.383105 4.298978 3.483444 3.693110 16 H 3.902085 4.557215 3.768808 2.760242 2.430407 11 12 13 14 15 11 H 0.000000 12 C 2.136452 0.000000 13 C 3.186767 1.316298 0.000000 14 H 2.557109 1.075073 2.073622 0.000000 15 H 4.096657 2.091217 1.073483 2.417832 0.000000 16 H 3.485065 2.094188 1.074802 3.043415 1.824459 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.276085 -0.969652 0.132990 2 6 0 1.697061 0.135396 -0.287330 3 1 0 2.043859 -1.401904 1.088871 4 1 0 3.007622 -1.486172 -0.458918 5 1 0 1.955436 0.539191 -1.252044 6 6 0 0.659780 0.916492 0.481948 7 1 0 1.010301 1.936428 0.615276 8 1 0 0.515741 0.483149 1.464642 9 6 0 -0.702842 0.958028 -0.262460 10 1 0 -1.362719 1.659381 0.236014 11 1 0 -0.536330 1.325810 -1.271886 12 6 0 -1.352524 -0.402242 -0.316850 13 6 0 -2.538034 -0.683393 0.181306 14 1 0 -0.772882 -1.174290 -0.789860 15 1 0 -2.955099 -1.670947 0.125109 16 1 0 -3.143090 0.061577 0.665173 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0086480 1.9299744 1.6594343 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6622443769 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (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) (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=4687320. SCF Done: E(RHF) = -231.692661204 A.U. after 12 cycles Convg = 0.2663D-08 -V/T = 2.0018 ********************************************************************** 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) (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) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17352 -11.16857 -11.16830 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04994 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46477 -0.36990 -0.35246 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35808 0.36382 0.37592 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43553 0.50523 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86676 0.87430 0.94277 Alpha virt. eigenvalues -- 0.95011 0.96971 1.01303 1.02699 1.04078 Alpha virt. eigenvalues -- 1.08676 1.10367 1.11575 1.11997 1.14074 Alpha virt. eigenvalues -- 1.17226 1.19479 1.29576 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38376 1.40006 1.40323 1.43621 Alpha virt. eigenvalues -- 1.44694 1.53728 1.59667 1.63879 1.66023 Alpha virt. eigenvalues -- 1.73926 1.77061 2.01326 2.08155 2.32997 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195652 0.541977 0.399411 0.395995 -0.041055 -0.078907 2 C 0.541977 5.288898 -0.054379 -0.051582 0.397757 0.270163 3 H 0.399411 -0.054379 0.464950 -0.021368 0.002299 -0.001787 4 H 0.395995 -0.051582 -0.021368 0.466347 -0.002096 0.002579 5 H -0.041055 0.397757 0.002299 -0.002096 0.460404 -0.040631 6 C -0.078907 0.270163 -0.001787 0.002579 -0.040631 5.455926 7 H 0.001060 -0.048704 0.000055 -0.000063 -0.000654 0.386852 8 H 0.001850 -0.048858 0.002248 0.000054 0.002209 0.388733 9 C 0.000615 -0.091464 0.000001 -0.000071 0.000038 0.248865 10 H -0.000048 0.003525 0.000000 0.000001 -0.000037 -0.037509 11 H 0.000180 -0.001453 0.000006 0.000000 0.001978 -0.048713 12 C 0.000110 -0.000168 0.000066 0.000002 0.000154 -0.090448 13 C 0.000054 0.000198 0.000004 0.000000 0.000000 0.000544 14 H 0.001673 0.004259 0.000050 0.000035 0.000078 -0.001728 15 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000070 16 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000012 7 8 9 10 11 12 1 C 0.001060 0.001850 0.000615 -0.000048 0.000180 0.000110 2 C -0.048704 -0.048858 -0.091464 0.003525 -0.001453 -0.000168 3 H 0.000055 0.002248 0.000001 0.000000 0.000006 0.000066 4 H -0.000063 0.000054 -0.000071 0.000001 0.000000 0.000002 5 H -0.000654 0.002209 0.000038 -0.000037 0.001978 0.000154 6 C 0.386852 0.388733 0.248865 -0.037509 -0.048713 -0.090448 7 H 0.503833 -0.021922 -0.044831 -0.002192 -0.000458 0.004085 8 H -0.021922 0.489418 -0.041339 -0.000745 0.003157 -0.000313 9 C -0.044831 -0.041339 5.462601 0.393966 0.383749 0.265647 10 H -0.002192 -0.000745 0.393966 0.491681 -0.023284 -0.050626 11 H -0.000458 0.003157 0.383749 -0.023284 0.514247 -0.048369 12 C 0.004085 -0.000313 0.265647 -0.050626 -0.048369 5.290708 13 C -0.000026 0.000861 -0.080362 0.001974 0.000660 0.544575 14 H 0.000020 0.000339 -0.039532 0.002173 -0.000046 0.394986 15 H 0.000001 -0.000011 0.002671 0.000058 -0.000066 -0.051776 16 H -0.000001 0.000046 -0.001840 0.002397 0.000083 -0.054821 13 14 15 16 1 C 0.000054 0.001673 0.000000 0.000000 2 C 0.000198 0.004259 0.000001 -0.000001 3 H 0.000004 0.000050 0.000000 0.000000 4 H 0.000000 0.000035 0.000000 0.000000 5 H 0.000000 0.000078 0.000000 0.000000 6 C 0.000544 -0.001728 -0.000070 0.000012 7 H -0.000026 0.000020 0.000001 -0.000001 8 H 0.000861 0.000339 -0.000011 0.000046 9 C -0.080362 -0.039532 0.002671 -0.001840 10 H 0.001974 0.002173 0.000058 0.002397 11 H 0.000660 -0.000046 -0.000066 0.000083 12 C 0.544575 0.394986 -0.051776 -0.054821 13 C 5.195729 -0.038965 0.396779 0.399800 14 H -0.038965 0.441876 -0.001941 0.002189 15 H 0.396779 -0.001941 0.467841 -0.021970 16 H 0.399800 0.002189 -0.021970 0.472540 Mulliken atomic charges: 1 1 C -0.418567 2 C -0.210168 3 H 0.208445 4 H 0.210166 5 H 0.219557 6 C -0.453880 7 H 0.222945 8 H 0.224273 9 C -0.458715 10 H 0.218668 11 H 0.218329 12 C -0.203812 13 C -0.421825 14 H 0.234535 15 H 0.208482 16 H 0.201568 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000044 2 C 0.009388 6 C -0.006662 9 C -0.021718 12 C 0.030723 13 C -0.011775 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.0837 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1584 Y= 0.2969 Z= -0.0522 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0481 YY= -37.4387 ZZ= -39.2183 XY= -0.8906 XZ= -2.0989 YZ= -0.1628 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1464 YY= 1.4630 ZZ= -0.3166 XY= -0.8906 XZ= -2.0989 YZ= -0.1628 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7619 YYY= -0.4723 ZZZ= -0.0868 XYY= -0.1311 XXY= -4.9273 XXZ= 1.0508 XZZ= 4.0094 YZZ= 0.8153 YYZ= 0.1306 XYZ= -1.8108 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.9150 YYYY= -212.8810 ZZZZ= -89.9879 XXXY= -11.2246 XXXZ= -30.2677 YYYX= 2.8063 YYYZ= 1.4244 ZZZX= -2.5737 ZZZY= -2.9701 XXYY= -148.5413 XXZZ= -145.8889 YYZZ= -50.9554 XXYZ= 1.3043 YYXZ= 0.0240 ZZXY= -3.3567 N-N= 2.176622443769D+02 E-N=-9.735413871280D+02 KE= 2.312811725714D+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 0.000004780 -0.000015253 -0.000004461 2 6 -0.000019687 0.000010707 -0.000003184 3 1 0.000001417 -0.000000304 -0.000001117 4 1 0.000004858 -0.000000903 0.000004082 5 1 0.000001794 -0.000002853 -0.000000439 6 6 0.000013770 -0.000001172 -0.000009448 7 1 -0.000008987 0.000010844 0.000002099 8 1 -0.000005597 -0.000003475 0.000009187 9 6 0.000008701 0.000002033 0.000024000 10 1 -0.000000288 0.000015109 0.000005075 11 1 0.000002397 -0.000007009 -0.000002958 12 6 -0.000004147 0.000013844 -0.000056740 13 6 -0.000007610 -0.000008667 -0.000001461 14 1 0.000007049 -0.000010357 0.000017762 15 1 0.000001713 -0.000001168 0.000010306 16 1 -0.000000163 -0.000001376 0.000007295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056740 RMS 0.000011752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018201 RMS 0.000006643 Search for a local minimum. Step number 1 out of a maximum of 78 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 --- 0.00230 0.00644 0.00654 0.01713 0.01721 Eigenvalues --- 0.03194 0.03194 0.03196 0.03196 0.04156 Eigenvalues --- 0.04157 0.05424 0.05439 0.09173 0.09179 Eigenvalues --- 0.12727 0.12728 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21959 0.21976 Eigenvalues --- 0.22000 0.22000 0.27376 0.31425 0.31508 Eigenvalues --- 0.35142 0.35197 0.35474 0.35561 0.36328 Eigenvalues --- 0.36596 0.36630 0.36671 0.36793 0.36798 Eigenvalues --- 0.62821 0.62863 RFO step: Lambda=-6.09286628D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026438 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48775 0.00002 0.00000 0.00003 0.00003 2.48778 R2 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R3 2.02852 0.00000 0.00000 0.00000 0.00000 2.02853 R4 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R5 2.85208 0.00000 0.00000 0.00001 0.00001 2.85209 R6 2.05356 0.00001 0.00000 0.00002 0.00002 2.05358 R7 2.04773 0.00001 0.00000 0.00003 0.00003 2.04776 R8 2.93523 -0.00001 0.00000 -0.00003 -0.00003 2.93520 R9 2.04912 0.00001 0.00000 0.00003 0.00003 2.04915 R10 2.05445 0.00000 0.00000 0.00000 0.00000 2.05445 R11 2.85053 0.00001 0.00000 0.00003 0.00003 2.85056 R12 2.48744 0.00001 0.00000 0.00002 0.00002 2.48746 R13 2.03159 0.00000 0.00000 0.00001 0.00001 2.03160 R14 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R15 2.03108 0.00000 0.00000 0.00001 0.00001 2.03109 A1 2.12547 0.00000 0.00000 -0.00001 -0.00001 2.12547 A2 2.12656 0.00000 0.00000 0.00003 0.00003 2.12659 A3 2.03115 0.00000 0.00000 -0.00002 -0.00002 2.03113 A4 2.08872 -0.00001 0.00000 -0.00004 -0.00004 2.08868 A5 2.18215 0.00001 0.00000 0.00003 0.00003 2.18218 A6 2.01231 0.00000 0.00000 0.00001 0.00001 2.01231 A7 1.90349 0.00001 0.00000 0.00011 0.00011 1.90360 A8 1.92477 0.00000 0.00000 0.00003 0.00003 1.92480 A9 1.95249 -0.00001 0.00000 -0.00005 -0.00005 1.95243 A10 1.88278 0.00000 0.00000 0.00001 0.00001 1.88279 A11 1.89301 -0.00001 0.00000 -0.00006 -0.00006 1.89295 A12 1.90573 0.00000 0.00000 -0.00003 -0.00003 1.90570 A13 1.90799 0.00000 0.00000 0.00000 0.00000 1.90799 A14 1.89618 0.00000 0.00000 -0.00004 -0.00004 1.89614 A15 1.95089 -0.00001 0.00000 -0.00004 -0.00004 1.95085 A16 1.87677 0.00000 0.00000 0.00002 0.00002 1.87680 A17 1.91531 0.00001 0.00000 0.00014 0.00014 1.91545 A18 1.91511 0.00000 0.00000 -0.00008 -0.00008 1.91503 A19 2.17350 0.00000 0.00000 0.00002 0.00002 2.17351 A20 2.01667 0.00000 0.00000 0.00002 0.00002 2.01668 A21 2.09291 -0.00001 0.00000 -0.00005 -0.00005 2.09287 A22 2.12539 0.00000 0.00000 0.00002 0.00002 2.12540 A23 2.12862 0.00000 0.00000 0.00001 0.00001 2.12863 A24 2.02918 0.00000 0.00000 -0.00002 -0.00002 2.02915 D1 -3.14147 0.00000 0.00000 -0.00003 -0.00003 -3.14151 D2 -0.00586 0.00000 0.00000 0.00001 0.00001 -0.00584 D3 0.00328 0.00000 0.00000 0.00010 0.00010 0.00339 D4 3.13890 0.00000 0.00000 0.00015 0.00015 3.13905 D5 2.14338 0.00000 0.00000 0.00008 0.00008 2.14345 D6 0.07885 0.00000 0.00000 -0.00002 -0.00002 0.07884 D7 -2.04575 0.00000 0.00000 0.00004 0.00004 -2.04571 D8 -1.00396 0.00001 0.00000 0.00012 0.00012 -1.00384 D9 -3.06848 0.00000 0.00000 0.00003 0.00003 -3.06845 D10 1.09010 0.00000 0.00000 0.00008 0.00008 1.09019 D11 -2.97785 0.00000 0.00000 0.00014 0.00014 -2.97771 D12 -0.93451 0.00000 0.00000 0.00014 0.00014 -0.93436 D13 1.18128 -0.00001 0.00000 -0.00001 -0.00001 1.18127 D14 -0.87766 0.00001 0.00000 0.00020 0.00020 -0.87746 D15 1.16568 0.00001 0.00000 0.00020 0.00020 1.16588 D16 -3.00172 0.00000 0.00000 0.00005 0.00005 -3.00167 D17 1.16982 0.00000 0.00000 0.00015 0.00015 1.16997 D18 -3.07002 0.00000 0.00000 0.00016 0.00016 -3.06986 D19 -0.95424 -0.00001 0.00000 0.00001 0.00001 -0.95423 D20 2.10986 -0.00001 0.00000 -0.00046 -0.00046 2.10939 D21 -1.01603 0.00001 0.00000 0.00049 0.00049 -1.01554 D22 -0.00998 -0.00001 0.00000 -0.00053 -0.00053 -0.01051 D23 -3.13587 0.00001 0.00000 0.00042 0.00042 -3.13545 D24 -2.06855 -0.00001 0.00000 -0.00059 -0.00059 -2.06914 D25 1.08875 0.00000 0.00000 0.00036 0.00036 1.08911 D26 -3.13225 0.00002 0.00000 0.00077 0.00077 -3.13149 D27 0.01105 0.00000 0.00000 0.00032 0.00032 0.01137 D28 -0.00701 0.00000 0.00000 -0.00023 -0.00023 -0.00723 D29 3.13630 -0.00001 0.00000 -0.00068 -0.00068 3.13563 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000895 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-3.046469D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3165 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0745 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0734 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0773 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5093 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0867 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0836 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5533 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0843 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0872 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5084 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3163 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0751 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.7806 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8428 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.3763 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.6746 -DE/DX = 0.0 ! ! A5 A(1,2,6) 125.0279 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.2967 -DE/DX = 0.0 ! ! A7 A(2,6,7) 109.0621 -DE/DX = 0.0 ! ! A8 A(2,6,8) 110.2812 -DE/DX = 0.0 ! ! A9 A(2,6,9) 111.8692 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.8754 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.4616 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.1902 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.3199 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.6429 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.7776 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.5313 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7393 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7278 -DE/DX = 0.0 ! ! A19 A(9,12,13) 124.5323 -DE/DX = 0.0 ! ! A20 A(9,12,14) 115.5465 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9151 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.7757 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.961 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2632 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -179.9931 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -0.3356 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.1881 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 179.8457 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 122.8064 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 4.518 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) -117.2126 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) -57.5227 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) -175.8111 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) 62.4583 -DE/DX = 0.0 ! ! D11 D(2,6,9,10) -170.6183 -DE/DX = 0.0 ! ! D12 D(2,6,9,11) -53.5434 -DE/DX = 0.0 ! ! D13 D(2,6,9,12) 67.6822 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -50.2862 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 66.7887 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -171.9858 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 67.0258 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -175.8993 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -54.6738 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 120.8859 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -58.2145 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -0.5717 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -179.672 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -118.5191 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 62.3806 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) -179.4649 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) 0.6333 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.4014 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.6968 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.276085 -0.969652 0.132990 2 6 0 1.697061 0.135396 -0.287330 3 1 0 2.043859 -1.401904 1.088871 4 1 0 3.007622 -1.486172 -0.458918 5 1 0 1.955436 0.539191 -1.252044 6 6 0 0.659780 0.916492 0.481948 7 1 0 1.010301 1.936428 0.615276 8 1 0 0.515741 0.483149 1.464642 9 6 0 -0.702842 0.958028 -0.262460 10 1 0 -1.362719 1.659381 0.236014 11 1 0 -0.536330 1.325810 -1.271886 12 6 0 -1.352524 -0.402242 -0.316850 13 6 0 -2.538034 -0.683393 0.181306 14 1 0 -0.772882 -1.174290 -0.789860 15 1 0 -2.955099 -1.670947 0.125109 16 1 0 -3.143090 0.061577 0.665173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316461 0.000000 3 H 1.074467 2.092245 0.000000 4 H 1.073449 2.092007 1.825265 0.000000 5 H 2.073100 1.077257 3.042294 2.416245 0.000000 6 C 2.508337 1.509255 2.767488 3.488608 2.197227 7 H 3.206262 2.128393 3.526612 4.105774 2.516433 8 H 2.642488 2.141461 2.455560 3.713190 3.075101 9 C 3.570202 2.537100 3.865196 4.447500 2.867254 10 H 4.490359 3.458131 4.658712 5.429301 3.805167 11 H 3.892621 2.715598 4.435197 4.596494 2.613056 12 C 3.700151 3.096755 3.809303 4.495104 3.564195 13 C 4.822865 4.338901 4.725851 5.639915 4.872420 14 H 3.192135 2.840498 3.393444 3.807755 3.254743 15 H 5.277989 5.007552 5.098117 5.994103 5.558293 16 H 5.542032 4.933535 5.406083 6.441302 5.467980 6 7 8 9 10 6 C 0.000000 7 H 1.086698 0.000000 8 H 1.083614 1.754432 0.000000 9 C 1.553257 2.159293 2.166410 0.000000 10 H 2.168610 2.419053 2.534099 1.084347 0.000000 11 H 2.161979 2.515214 3.050494 1.087167 1.751556 12 C 2.535054 3.452706 2.729110 1.508436 2.134491 13 C 3.588318 4.431983 3.511881 2.501824 2.621631 14 H 2.835733 3.851067 3.080654 2.197689 3.070833 15 H 4.459767 5.383105 4.298978 3.483444 3.693110 16 H 3.902085 4.557215 3.768808 2.760242 2.430407 11 12 13 14 15 11 H 0.000000 12 C 2.136452 0.000000 13 C 3.186767 1.316298 0.000000 14 H 2.557109 1.075073 2.073622 0.000000 15 H 4.096657 2.091217 1.073483 2.417832 0.000000 16 H 3.485065 2.094188 1.074802 3.043415 1.824459 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.276085 -0.969652 0.132990 2 6 0 1.697061 0.135396 -0.287330 3 1 0 2.043859 -1.401904 1.088871 4 1 0 3.007622 -1.486172 -0.458918 5 1 0 1.955436 0.539191 -1.252044 6 6 0 0.659780 0.916492 0.481948 7 1 0 1.010301 1.936428 0.615276 8 1 0 0.515741 0.483149 1.464642 9 6 0 -0.702842 0.958028 -0.262460 10 1 0 -1.362719 1.659381 0.236014 11 1 0 -0.536330 1.325810 -1.271886 12 6 0 -1.352524 -0.402242 -0.316850 13 6 0 -2.538034 -0.683393 0.181306 14 1 0 -0.772882 -1.174290 -0.789860 15 1 0 -2.955099 -1.670947 0.125109 16 1 0 -3.143090 0.061577 0.665173 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0086480 1.9299744 1.6594343 1|1|UNPC-CHWS-269|FOpt|RHF|3-21G|C6H10|CK1510|04-Mar-2013|0||# opt rhf /3-21g geom=connectivity||Title Card Required||0,1|C,2.2760854,-0.9696 5232,0.13298953|C,1.69706105,0.1353957,-0.28732998|H,2.04385858,-1.401 90404,1.08887093|H,3.00762205,-1.4861721,-0.45891797|H,1.95543634,0.53 91913,-1.25204414|C,0.65978,0.91649162,0.48194756|H,1.01030094,1.93642 812,0.61527603|H,0.51574067,0.48314943,1.46464154|C,-0.70284202,0.9580 2848,-0.26245952|H,-1.36271851,1.65938138,0.23601375|H,-0.53632984,1.3 2580993,-1.27188603|C,-1.35252373,-0.40224154,-0.31685009|C,-2.5380339 7,-0.68339264,0.18130638|H,-0.77288157,-1.17429,-0.78986014|H,-2.95509 93,-1.67094716,0.12510926|H,-3.14308981,0.0615773,0.66517347||Version= EM64W-G09RevC.01|State=1-A|HF=-231.6926612|RMSD=2.663e-009|RMSF=1.175e -005|Dipole=0.0623205,0.1168261,-0.0205349|Quadrupole=-0.8523249,1.087 6732,-0.2353482,-0.6621758,-1.5604528,-0.1210221|PG=C01 [X(C6H10)]||@ IN-LAWS ARE LIKE SEEDS. YOU DON'T NEED THEM BUT THEY COME WITH THE TOMATO. Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 04 15:42:11 2013.