Entering Link 1 = C:\G09W\l1.exe PID= 4036. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 07-Dec-2012 ****************************************** %chk=C:\Users\Doctor\Documents\3rdyearlab\mod3\cope\HEXADIENE_OPT_HF_321G_GAUCHE _2_4.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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.57422 1.02203 0.51249 H 0.16241 0.95812 1.5159 H 1.07605 1.98527 0.45469 C -0.57422 1.02203 -0.51249 H -1.07605 1.98527 -0.45469 H -0.16241 0.95812 -1.5159 C 1.63167 -0.04873 0.3396 C -1.63167 -0.04873 -0.3396 H 2.44039 0.01585 1.04816 H -2.44039 0.01585 -1.04816 C -1.66052 -0.99608 0.57313 H -2.4721 -1.69722 0.62087 H -0.87909 -1.12534 1.29544 C 1.66052 -0.99608 -0.57313 H 2.4721 -1.69722 -0.62087 H 0.87909 -1.12534 -1.29544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0865 estimate D2E/DX2 ! ! R2 R(1,3) 1.0877 estimate D2E/DX2 ! ! R3 R(1,4) 1.5393 estimate D2E/DX2 ! ! R4 R(1,7) 1.5148 estimate D2E/DX2 ! ! R5 R(4,5) 1.0877 estimate D2E/DX2 ! ! R6 R(4,6) 1.0865 estimate D2E/DX2 ! ! R7 R(4,8) 1.5148 estimate D2E/DX2 ! ! R8 R(7,9) 1.0771 estimate D2E/DX2 ! ! R9 R(7,14) 1.3158 estimate D2E/DX2 ! ! R10 R(8,10) 1.0771 estimate D2E/DX2 ! ! R11 R(8,11) 1.3158 estimate D2E/DX2 ! ! R12 R(11,12) 1.0736 estimate D2E/DX2 ! ! R13 R(11,13) 1.0719 estimate D2E/DX2 ! ! R14 R(14,15) 1.0736 estimate D2E/DX2 ! ! R15 R(14,16) 1.0719 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.0242 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.3999 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.1721 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.9896 estimate D2E/DX2 ! ! A5 A(3,1,7) 107.3289 estimate D2E/DX2 ! ! A6 A(4,1,7) 116.4121 estimate D2E/DX2 ! ! A7 A(1,4,5) 107.9896 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.3999 estimate D2E/DX2 ! ! A9 A(1,4,8) 116.4121 estimate D2E/DX2 ! ! A10 A(5,4,6) 106.0242 estimate D2E/DX2 ! ! A11 A(5,4,8) 107.329 estimate D2E/DX2 ! ! A12 A(6,4,8) 109.172 estimate D2E/DX2 ! ! A13 A(1,7,9) 113.9951 estimate D2E/DX2 ! ! A14 A(1,7,14) 127.1132 estimate D2E/DX2 ! ! A15 A(9,7,14) 118.8817 estimate D2E/DX2 ! ! A16 A(4,8,10) 113.9951 estimate D2E/DX2 ! ! A17 A(4,8,11) 127.1132 estimate D2E/DX2 ! ! A18 A(10,8,11) 118.8817 estimate D2E/DX2 ! ! A19 A(8,11,12) 121.1733 estimate D2E/DX2 ! ! A20 A(8,11,13) 122.5642 estimate D2E/DX2 ! ! A21 A(12,11,13) 116.2552 estimate D2E/DX2 ! ! A22 A(7,14,15) 121.1733 estimate D2E/DX2 ! ! A23 A(7,14,16) 122.5642 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2551 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 72.1865 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -172.8492 estimate D2E/DX2 ! ! D3 D(2,1,4,8) -48.5402 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -42.7777 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 72.1866 estimate D2E/DX2 ! ! D6 D(3,1,4,8) -163.5044 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -163.5044 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -48.5401 estimate D2E/DX2 ! ! D9 D(7,1,4,8) 75.7689 estimate D2E/DX2 ! ! D10 D(2,1,7,9) -58.3379 estimate D2E/DX2 ! ! D11 D(2,1,7,14) 122.8349 estimate D2E/DX2 ! ! D12 D(3,1,7,9) 56.1584 estimate D2E/DX2 ! ! D13 D(3,1,7,14) -122.6688 estimate D2E/DX2 ! ! D14 D(4,1,7,9) 177.2365 estimate D2E/DX2 ! ! D15 D(4,1,7,14) -1.5907 estimate D2E/DX2 ! ! D16 D(1,4,8,10) 177.2365 estimate D2E/DX2 ! ! D17 D(1,4,8,11) -1.5907 estimate D2E/DX2 ! ! D18 D(5,4,8,10) 56.1584 estimate D2E/DX2 ! ! D19 D(5,4,8,11) -122.6688 estimate D2E/DX2 ! ! D20 D(6,4,8,10) -58.3379 estimate D2E/DX2 ! ! D21 D(6,4,8,11) 122.8349 estimate D2E/DX2 ! ! D22 D(1,7,14,15) 178.6901 estimate D2E/DX2 ! ! D23 D(1,7,14,16) -2.3372 estimate D2E/DX2 ! ! D24 D(9,7,14,15) -0.0863 estimate D2E/DX2 ! ! D25 D(9,7,14,16) 178.8865 estimate D2E/DX2 ! ! D26 D(4,8,11,12) 178.69 estimate D2E/DX2 ! ! D27 D(4,8,11,13) -2.3372 estimate D2E/DX2 ! ! D28 D(10,8,11,12) -0.0862 estimate D2E/DX2 ! ! D29 D(10,8,11,13) 178.8865 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 0.574219 1.022033 0.512485 2 1 0 0.162407 0.958123 1.515901 3 1 0 1.076049 1.985268 0.454687 4 6 0 -0.574219 1.022033 -0.512485 5 1 0 -1.076048 1.985268 -0.454687 6 1 0 -0.162407 0.958122 -1.515901 7 6 0 1.631672 -0.048732 0.339604 8 6 0 -1.631672 -0.048732 -0.339604 9 1 0 2.440391 0.015853 1.048157 10 1 0 -2.440391 0.015854 -1.048157 11 6 0 -1.660519 -0.996081 0.573128 12 1 0 -2.472097 -1.697222 0.620866 13 1 0 -0.879090 -1.125342 1.295435 14 6 0 1.660518 -0.996081 -0.573128 15 1 0 2.472096 -1.697223 -0.620866 16 1 0 0.879090 -1.125342 -1.295435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086516 0.000000 3 H 1.087656 1.736647 0.000000 4 C 1.539309 2.158947 2.141641 0.000000 5 H 2.141641 2.544015 2.336340 1.087656 0.000000 6 H 2.158947 3.049152 2.544016 1.086516 1.736647 7 C 1.514804 2.134519 2.111662 2.595871 3.478477 8 C 2.595871 2.770447 3.478478 1.514804 2.111662 9 H 2.186765 2.509157 2.468245 3.540604 4.301451 10 H 3.540603 3.773171 4.301451 2.186764 2.468244 11 C 3.011730 2.833865 4.048614 2.536018 3.207250 12 H 4.084867 3.846109 5.116414 3.504393 4.082462 13 H 2.708567 2.339690 3.768995 2.823604 3.574579 14 C 2.536018 3.229132 3.207250 3.011729 4.048613 15 H 3.504394 4.117196 4.082463 4.084867 5.116413 16 H 2.823604 3.571844 3.574579 2.708567 3.768994 6 7 8 9 10 6 H 0.000000 7 C 2.770446 0.000000 8 C 2.134519 3.333277 0.000000 9 H 3.773171 1.077147 4.302528 0.000000 10 H 2.509156 4.302528 1.077147 5.311927 0.000000 11 C 3.229132 3.433733 1.315820 4.250544 2.064165 12 H 4.117195 4.431427 2.084787 5.220129 2.391918 13 H 3.571844 2.894240 2.097337 3.518867 3.038489 14 C 2.833864 1.315820 3.433732 2.064165 4.250543 15 H 3.846109 2.084787 4.431427 2.391918 5.220128 16 H 2.339689 2.097337 2.894240 3.038488 3.518868 11 12 13 14 15 11 C 0.000000 12 H 1.073563 0.000000 13 H 1.071945 1.822021 0.000000 14 C 3.513288 4.358409 3.155605 0.000000 15 H 4.358409 5.097739 3.902525 1.073563 0.000000 16 H 3.155606 3.902526 3.131103 1.071945 1.822021 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 0.574219 1.022033 0.512485 2 1 0 0.162407 0.958123 1.515901 3 1 0 1.076049 1.985268 0.454687 4 6 0 -0.574219 1.022033 -0.512485 5 1 0 -1.076048 1.985268 -0.454687 6 1 0 -0.162407 0.958122 -1.515901 7 6 0 1.631672 -0.048732 0.339604 8 6 0 -1.631672 -0.048732 -0.339604 9 1 0 2.440391 0.015853 1.048157 10 1 0 -2.440391 0.015854 -1.048157 11 6 0 -1.660519 -0.996081 0.573128 12 1 0 -2.472097 -1.697222 0.620866 13 1 0 -0.879090 -1.125342 1.295435 14 6 0 1.660518 -0.996081 -0.573128 15 1 0 2.472096 -1.697223 -0.620866 16 1 0 0.879090 -1.125342 -1.295435 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2942602 2.5966124 2.1657062 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 223.7676697460 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.687716168 A.U. after 11 cycles Convg = 0.4969D-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 -- -11.17060 -11.17048 -11.16870 -11.16845 -11.15250 Alpha occ. eigenvalues -- -11.15248 -1.09939 -1.04288 -0.97395 -0.88533 Alpha occ. eigenvalues -- -0.76331 -0.72000 -0.65808 -0.64875 -0.59782 Alpha occ. eigenvalues -- -0.58972 -0.54560 -0.53764 -0.49747 -0.47443 Alpha occ. eigenvalues -- -0.45867 -0.36994 -0.34767 Alpha virt. eigenvalues -- 0.19445 0.19972 0.26775 0.29716 0.31370 Alpha virt. eigenvalues -- 0.32282 0.34369 0.36163 0.36917 0.38836 Alpha virt. eigenvalues -- 0.39062 0.39235 0.40768 0.51504 0.52366 Alpha virt. eigenvalues -- 0.58872 0.64708 0.85309 0.90946 0.91950 Alpha virt. eigenvalues -- 0.94941 0.99228 1.03980 1.05956 1.07816 Alpha virt. eigenvalues -- 1.09172 1.09404 1.11296 1.11754 1.15049 Alpha virt. eigenvalues -- 1.19445 1.21597 1.33702 1.33741 1.36436 Alpha virt. eigenvalues -- 1.37469 1.38143 1.40894 1.42917 1.43968 Alpha virt. eigenvalues -- 1.44885 1.48461 1.51477 1.63182 1.65934 Alpha virt. eigenvalues -- 1.70904 1.78139 1.99485 2.04427 2.26752 Alpha virt. eigenvalues -- 2.65527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.429628 0.382909 0.390267 0.257381 -0.041963 -0.042175 2 H 0.382909 0.509663 -0.028477 -0.042175 -0.001063 0.003379 3 H 0.390267 -0.028477 0.506699 -0.041963 -0.003293 -0.001063 4 C 0.257381 -0.042175 -0.041963 5.429628 0.390267 0.382909 5 H -0.041963 -0.001063 -0.003293 0.390267 0.506699 -0.028477 6 H -0.042175 0.003379 -0.001063 0.382909 -0.028477 0.509663 7 C 0.268262 -0.048609 -0.050668 -0.072130 0.003273 -0.002278 8 C -0.072130 -0.002278 0.003273 0.268262 -0.050668 -0.048609 9 H -0.042423 -0.000360 -0.000822 0.002273 -0.000028 0.000023 10 H 0.002273 0.000023 -0.000028 -0.042423 -0.000822 -0.000360 11 C -0.003161 0.002151 -0.000034 -0.069814 0.001056 0.000874 12 H 0.000014 -0.000044 0.000000 0.002537 -0.000058 -0.000053 13 H -0.001318 0.000036 0.000093 -0.002900 0.000025 0.000042 14 C -0.069814 0.000874 0.001056 -0.003161 -0.000034 0.002151 15 H 0.002537 -0.000053 -0.000058 0.000014 0.000000 -0.000044 16 H -0.002900 0.000042 0.000025 -0.001318 0.000093 0.000036 7 8 9 10 11 12 1 C 0.268262 -0.072130 -0.042423 0.002273 -0.003161 0.000014 2 H -0.048609 -0.002278 -0.000360 0.000023 0.002151 -0.000044 3 H -0.050668 0.003273 -0.000822 -0.000028 -0.000034 0.000000 4 C -0.072130 0.268262 0.002273 -0.042423 -0.069814 0.002537 5 H 0.003273 -0.050668 -0.000028 -0.000822 0.001056 -0.000058 6 H -0.002278 -0.048609 0.000023 -0.000360 0.000874 -0.000053 7 C 5.255885 0.003950 0.403813 -0.000068 -0.001533 0.000007 8 C 0.003950 5.255886 -0.000068 0.403813 0.548276 -0.052360 9 H 0.403813 -0.000068 0.465893 0.000000 0.000024 0.000000 10 H -0.000068 0.403813 0.000000 0.465893 -0.044977 -0.002728 11 C -0.001533 0.548276 0.000024 -0.044977 5.202870 0.397005 12 H 0.000007 -0.052360 0.000000 -0.002728 0.397005 0.468721 13 H 0.001307 -0.049625 0.000027 0.002265 0.396638 -0.021467 14 C 0.548276 -0.001533 -0.044977 0.000024 -0.002602 0.000034 15 H -0.052360 0.000007 -0.002728 0.000000 0.000034 0.000000 16 H -0.049625 0.001307 0.002265 0.000027 0.001271 0.000010 13 14 15 16 1 C -0.001318 -0.069814 0.002537 -0.002900 2 H 0.000036 0.000874 -0.000053 0.000042 3 H 0.000093 0.001056 -0.000058 0.000025 4 C -0.002900 -0.003161 0.000014 -0.001318 5 H 0.000025 -0.000034 0.000000 0.000093 6 H 0.000042 0.002151 -0.000044 0.000036 7 C 0.001307 0.548276 -0.052360 -0.049625 8 C -0.049625 -0.001533 0.000007 0.001307 9 H 0.000027 -0.044977 -0.002728 0.002265 10 H 0.002265 0.000024 0.000000 0.000027 11 C 0.396638 -0.002602 0.000034 0.001271 12 H -0.021467 0.000034 0.000000 0.000010 13 H 0.455051 0.001271 0.000010 0.000022 14 C 0.001271 5.202870 0.397005 0.396638 15 H 0.000010 0.397005 0.468722 -0.021467 16 H 0.000022 0.396638 -0.021467 0.455050 Mulliken atomic charges: 1 1 C -0.457388 2 H 0.223982 3 H 0.224992 4 C -0.457388 5 H 0.224992 6 H 0.223982 7 C -0.207501 8 C -0.207500 9 H 0.217089 10 H 0.217089 11 C -0.428080 12 H 0.208380 13 H 0.218525 14 C -0.428080 15 H 0.208380 16 H 0.218525 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008414 4 C -0.008414 7 C 0.009589 8 C 0.009589 11 C -0.001175 14 C -0.001175 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 654.9701 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4554 Z= 0.0000 Tot= 0.4554 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6953 YY= -38.4491 ZZ= -38.4990 XY= 0.0000 XZ= 2.1563 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1475 YY= 0.0987 ZZ= 0.0488 XY= 0.0000 XZ= 2.1563 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.3594 ZZZ= 0.0000 XYY= 0.0000 XXY= -4.9991 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.5489 YYZ= 0.0000 XYZ= 3.3112 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.6737 YYYY= -243.2305 ZZZZ= -130.5554 XXXY= 0.0000 XXXZ= 19.6790 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 5.0570 ZZZY= 0.0000 XXYY= -117.4528 XXZZ= -111.0432 YYZZ= -63.4238 XXYZ= 0.0000 YYXZ= -4.3242 ZZXY= 0.0000 N-N= 2.237676697460D+02 E-N=-9.857931733555D+02 KE= 2.312700968670D+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 0.000001387 0.000001422 0.000001350 2 1 0.000001984 -0.000001162 0.000002591 3 1 -0.000000395 -0.000002053 -0.000000079 4 6 -0.000001054 0.000001085 -0.000001355 5 1 0.000000165 -0.000001846 0.000000029 6 1 -0.000001983 -0.000001070 -0.000002555 7 6 -0.000000576 -0.000000083 -0.000000040 8 6 0.000000340 0.000000067 0.000000046 9 1 0.000000695 0.000001154 -0.000000472 10 1 -0.000000688 0.000001095 0.000000491 11 6 0.000006846 -0.000005460 -0.000008126 12 1 -0.000002358 0.000003423 0.000002685 13 1 -0.000001833 0.000002749 0.000002934 14 6 -0.000005943 -0.000005833 0.000008379 15 1 0.000002038 0.000003749 -0.000002644 16 1 0.000001374 0.000002762 -0.000003235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008379 RMS 0.000002948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004902 RMS 0.000001923 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 --- 0.00246 0.00570 0.00570 0.01678 0.01678 Eigenvalues --- 0.03202 0.03202 0.03203 0.03203 0.03622 Eigenvalues --- 0.03622 0.05281 0.05281 0.09944 0.09944 Eigenvalues --- 0.13230 0.13230 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22001 0.22001 0.28580 0.30873 0.30873 Eigenvalues --- 0.35085 0.35085 0.35218 0.35218 0.36341 Eigenvalues --- 0.36341 0.36783 0.36783 0.36985 0.36985 Eigenvalues --- 0.62984 0.62984 RFO step: Lambda= 0.00000000D+00 EMin= 2.45959814D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011477 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 R2 2.05537 0.00000 0.00000 -0.00001 -0.00001 2.05537 R3 2.90887 0.00000 0.00000 0.00002 0.00002 2.90889 R4 2.86257 0.00000 0.00000 -0.00001 -0.00001 2.86256 R5 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R6 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 R7 2.86257 0.00000 0.00000 -0.00001 -0.00001 2.86256 R8 2.03551 0.00000 0.00000 0.00000 0.00000 2.03551 R9 2.48654 0.00000 0.00000 0.00000 0.00000 2.48654 R10 2.03551 0.00000 0.00000 0.00000 0.00000 2.03551 R11 2.48654 0.00000 0.00000 0.00000 0.00000 2.48654 R12 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 R13 2.02568 0.00000 0.00000 0.00000 0.00000 2.02568 R14 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 R15 2.02568 0.00000 0.00000 0.00000 0.00000 2.02568 A1 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A2 1.90939 0.00000 0.00000 0.00003 0.00003 1.90942 A3 1.90541 0.00000 0.00000 -0.00001 -0.00001 1.90540 A4 1.88477 0.00000 0.00000 0.00000 0.00000 1.88477 A5 1.87324 0.00000 0.00000 -0.00001 -0.00001 1.87323 A6 2.03177 0.00000 0.00000 -0.00001 -0.00001 2.03177 A7 1.88477 0.00000 0.00000 0.00000 0.00000 1.88477 A8 1.90939 0.00000 0.00000 0.00003 0.00003 1.90942 A9 2.03177 0.00000 0.00000 -0.00001 -0.00001 2.03177 A10 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A11 1.87324 0.00000 0.00000 -0.00001 -0.00001 1.87323 A12 1.90541 0.00000 0.00000 -0.00001 -0.00001 1.90540 A13 1.98959 0.00000 0.00000 0.00000 0.00000 1.98959 A14 2.21854 0.00000 0.00000 -0.00001 -0.00001 2.21853 A15 2.07488 0.00000 0.00000 0.00001 0.00001 2.07488 A16 1.98959 0.00000 0.00000 0.00000 0.00000 1.98959 A17 2.21854 0.00000 0.00000 -0.00001 -0.00001 2.21853 A18 2.07488 0.00000 0.00000 0.00001 0.00001 2.07488 A19 2.11487 0.00000 0.00000 0.00000 0.00000 2.11487 A20 2.13915 0.00000 0.00000 0.00000 0.00000 2.13915 A21 2.02904 0.00000 0.00000 0.00000 0.00000 2.02904 A22 2.11487 0.00000 0.00000 0.00000 0.00000 2.11487 A23 2.13915 0.00000 0.00000 0.00000 0.00000 2.13915 A24 2.02903 0.00000 0.00000 0.00000 0.00000 2.02904 D1 1.25989 0.00000 0.00000 0.00006 0.00006 1.25995 D2 -3.01679 0.00000 0.00000 0.00007 0.00007 -3.01671 D3 -0.84719 0.00000 0.00000 0.00008 0.00008 -0.84711 D4 -0.74661 0.00000 0.00000 0.00004 0.00004 -0.74657 D5 1.25989 0.00000 0.00000 0.00006 0.00006 1.25995 D6 -2.85369 0.00000 0.00000 0.00006 0.00006 -2.85363 D7 -2.85369 0.00000 0.00000 0.00006 0.00006 -2.85363 D8 -0.84718 0.00000 0.00000 0.00008 0.00008 -0.84711 D9 1.32242 0.00000 0.00000 0.00008 0.00008 1.32250 D10 -1.01819 0.00000 0.00000 -0.00002 -0.00002 -1.01821 D11 2.14387 0.00000 0.00000 0.00005 0.00005 2.14392 D12 0.98015 0.00000 0.00000 -0.00003 -0.00003 0.98012 D13 -2.14097 0.00000 0.00000 0.00004 0.00004 -2.14094 D14 3.09336 0.00000 0.00000 -0.00005 -0.00005 3.09331 D15 -0.02776 0.00000 0.00000 0.00002 0.00002 -0.02774 D16 3.09336 0.00000 0.00000 -0.00005 -0.00005 3.09331 D17 -0.02776 0.00000 0.00000 0.00002 0.00002 -0.02774 D18 0.98015 0.00000 0.00000 -0.00003 -0.00003 0.98012 D19 -2.14097 0.00000 0.00000 0.00004 0.00004 -2.14094 D20 -1.01819 0.00000 0.00000 -0.00002 -0.00002 -1.01821 D21 2.14387 0.00000 0.00000 0.00005 0.00005 2.14392 D22 3.11873 0.00000 0.00000 -0.00017 -0.00017 3.11856 D23 -0.04079 0.00000 0.00000 0.00008 0.00008 -0.04071 D24 -0.00151 0.00000 0.00000 -0.00010 -0.00010 -0.00160 D25 3.12216 0.00000 0.00000 0.00015 0.00015 3.12231 D26 3.11873 0.00000 0.00000 -0.00017 -0.00017 3.11856 D27 -0.04079 0.00000 0.00000 0.00008 0.00008 -0.04071 D28 -0.00151 0.00000 0.00000 -0.00010 -0.00010 -0.00160 D29 3.12216 0.00000 0.00000 0.00015 0.00015 3.12231 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000285 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-2.587409D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0865 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5393 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5148 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0877 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0865 -DE/DX = 0.0 ! ! R7 R(4,8) 1.5148 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0771 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3158 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0771 -DE/DX = 0.0 ! ! R11 R(8,11) 1.3158 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0736 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0719 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0736 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0719 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.0242 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.3999 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.1721 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.9896 -DE/DX = 0.0 ! ! A5 A(3,1,7) 107.3289 -DE/DX = 0.0 ! ! A6 A(4,1,7) 116.4121 -DE/DX = 0.0 ! ! A7 A(1,4,5) 107.9896 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.3999 -DE/DX = 0.0 ! ! A9 A(1,4,8) 116.4121 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.0242 -DE/DX = 0.0 ! ! A11 A(5,4,8) 107.329 -DE/DX = 0.0 ! ! A12 A(6,4,8) 109.172 -DE/DX = 0.0 ! ! A13 A(1,7,9) 113.9951 -DE/DX = 0.0 ! ! A14 A(1,7,14) 127.1132 -DE/DX = 0.0 ! ! A15 A(9,7,14) 118.8817 -DE/DX = 0.0 ! ! A16 A(4,8,10) 113.9951 -DE/DX = 0.0 ! ! A17 A(4,8,11) 127.1132 -DE/DX = 0.0 ! ! A18 A(10,8,11) 118.8817 -DE/DX = 0.0 ! ! A19 A(8,11,12) 121.1733 -DE/DX = 0.0 ! ! A20 A(8,11,13) 122.5642 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.2552 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.1733 -DE/DX = 0.0 ! ! A23 A(7,14,16) 122.5642 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2551 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 72.1865 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -172.8492 -DE/DX = 0.0 ! ! D3 D(2,1,4,8) -48.5402 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -42.7777 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 72.1866 -DE/DX = 0.0 ! ! D6 D(3,1,4,8) -163.5044 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -163.5044 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -48.5401 -DE/DX = 0.0 ! ! D9 D(7,1,4,8) 75.7689 -DE/DX = 0.0 ! ! D10 D(2,1,7,9) -58.3379 -DE/DX = 0.0 ! ! D11 D(2,1,7,14) 122.8349 -DE/DX = 0.0 ! ! D12 D(3,1,7,9) 56.1584 -DE/DX = 0.0 ! ! D13 D(3,1,7,14) -122.6688 -DE/DX = 0.0 ! ! D14 D(4,1,7,9) 177.2365 -DE/DX = 0.0 ! ! D15 D(4,1,7,14) -1.5907 -DE/DX = 0.0 ! ! D16 D(1,4,8,10) 177.2365 -DE/DX = 0.0 ! ! D17 D(1,4,8,11) -1.5907 -DE/DX = 0.0 ! ! D18 D(5,4,8,10) 56.1584 -DE/DX = 0.0 ! ! D19 D(5,4,8,11) -122.6688 -DE/DX = 0.0 ! ! D20 D(6,4,8,10) -58.3379 -DE/DX = 0.0 ! ! D21 D(6,4,8,11) 122.8349 -DE/DX = 0.0 ! ! D22 D(1,7,14,15) 178.6901 -DE/DX = 0.0 ! ! D23 D(1,7,14,16) -2.3372 -DE/DX = 0.0 ! ! D24 D(9,7,14,15) -0.0863 -DE/DX = 0.0 ! ! D25 D(9,7,14,16) 178.8865 -DE/DX = 0.0 ! ! D26 D(4,8,11,12) 178.69 -DE/DX = 0.0 ! ! D27 D(4,8,11,13) -2.3372 -DE/DX = 0.0 ! ! D28 D(10,8,11,12) -0.0862 -DE/DX = 0.0 ! ! D29 D(10,8,11,13) 178.8865 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.574219 1.022033 0.512485 2 1 0 0.162407 0.958123 1.515901 3 1 0 1.076049 1.985268 0.454687 4 6 0 -0.574219 1.022033 -0.512485 5 1 0 -1.076048 1.985268 -0.454687 6 1 0 -0.162407 0.958122 -1.515901 7 6 0 1.631672 -0.048732 0.339604 8 6 0 -1.631672 -0.048732 -0.339604 9 1 0 2.440391 0.015853 1.048157 10 1 0 -2.440391 0.015854 -1.048157 11 6 0 -1.660519 -0.996081 0.573128 12 1 0 -2.472097 -1.697222 0.620866 13 1 0 -0.879090 -1.125342 1.295435 14 6 0 1.660518 -0.996081 -0.573128 15 1 0 2.472096 -1.697223 -0.620866 16 1 0 0.879090 -1.125342 -1.295435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086516 0.000000 3 H 1.087656 1.736647 0.000000 4 C 1.539309 2.158947 2.141641 0.000000 5 H 2.141641 2.544015 2.336340 1.087656 0.000000 6 H 2.158947 3.049152 2.544016 1.086516 1.736647 7 C 1.514804 2.134519 2.111662 2.595871 3.478477 8 C 2.595871 2.770447 3.478478 1.514804 2.111662 9 H 2.186765 2.509157 2.468245 3.540604 4.301451 10 H 3.540603 3.773171 4.301451 2.186764 2.468244 11 C 3.011730 2.833865 4.048614 2.536018 3.207250 12 H 4.084867 3.846109 5.116414 3.504393 4.082462 13 H 2.708567 2.339690 3.768995 2.823604 3.574579 14 C 2.536018 3.229132 3.207250 3.011729 4.048613 15 H 3.504394 4.117196 4.082463 4.084867 5.116413 16 H 2.823604 3.571844 3.574579 2.708567 3.768994 6 7 8 9 10 6 H 0.000000 7 C 2.770446 0.000000 8 C 2.134519 3.333277 0.000000 9 H 3.773171 1.077147 4.302528 0.000000 10 H 2.509156 4.302528 1.077147 5.311927 0.000000 11 C 3.229132 3.433733 1.315820 4.250544 2.064165 12 H 4.117195 4.431427 2.084787 5.220129 2.391918 13 H 3.571844 2.894240 2.097337 3.518867 3.038489 14 C 2.833864 1.315820 3.433732 2.064165 4.250543 15 H 3.846109 2.084787 4.431427 2.391918 5.220128 16 H 2.339689 2.097337 2.894240 3.038488 3.518868 11 12 13 14 15 11 C 0.000000 12 H 1.073563 0.000000 13 H 1.071945 1.822021 0.000000 14 C 3.513288 4.358409 3.155605 0.000000 15 H 4.358409 5.097739 3.902525 1.073563 0.000000 16 H 3.155606 3.902526 3.131103 1.071945 1.822021 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 0.574219 1.022033 0.512485 2 1 0 0.162407 0.958123 1.515901 3 1 0 1.076049 1.985268 0.454687 4 6 0 -0.574219 1.022033 -0.512485 5 1 0 -1.076048 1.985268 -0.454687 6 1 0 -0.162407 0.958122 -1.515901 7 6 0 1.631672 -0.048732 0.339604 8 6 0 -1.631672 -0.048732 -0.339604 9 1 0 2.440391 0.015853 1.048157 10 1 0 -2.440391 0.015854 -1.048157 11 6 0 -1.660519 -0.996081 0.573128 12 1 0 -2.472097 -1.697222 0.620866 13 1 0 -0.879090 -1.125342 1.295435 14 6 0 1.660518 -0.996081 -0.573128 15 1 0 2.472096 -1.697223 -0.620866 16 1 0 0.879090 -1.125342 -1.295435 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2942602 2.5966124 2.1657062 1|1|UNPC-TARDIS|FOpt|RHF|3-21G|C6H10|DOCTOR|07-Dec-2012|0||# opt hf/3- 21g geom=connectivity||Title Card Required||0,1|C,0.574219,1.022033,0. 512485|H,0.162407,0.958123,1.515901|H,1.076049,1.985268,0.454687|C,-0. 574219,1.022033,-0.512485|H,-1.076048,1.985268,-0.454687|H,-0.162407,0 .958122,-1.515901|C,1.631672,-0.048732,0.339604|C,-1.631672,-0.048732, -0.339604|H,2.440391,0.015853,1.048157|H,-2.440391,0.015854,-1.048157| C,-1.660519,-0.996081,0.573128|H,-2.472097,-1.697222,0.620866|H,-0.879 09,-1.125342,1.295435|C,1.660518,-0.996081,-0.573128|H,2.472096,-1.697 223,-0.620866|H,0.87909,-1.125342,-1.295435||Version=IA32W-G09RevB.01| State=1-A|HF=-231.6877162|RMSD=4.969e-009|RMSF=2.948e-006|Dipole=-0.00 00002,0.1791876,0.|Quadrupole=-0.1096486,0.0733758,0.0362727,0.0000002 ,1.603163,0.0000006|PG=C01 [X(C6H10)]||@ THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905 Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 07 13:02:13 2012.