Entering Link 1 = C:\G09W\l1.exe PID= 1892. 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 30-Jan-2013 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\REACT_ANTI_OPT_631 G.chk --------------------------------------------------------- # opt=tight hf/3-21g geom=connectivity int=grid=ultrafine --------------------------------------------------------- 1/7=10,18=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=1,75=-5/1,2,3; 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; 1/7=10,18=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=1,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,18=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; -------------------- react_anti_opt_6321G -------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.5439 -0.16965 0.52752 C -0.5439 0.16965 -0.52752 H 0.64934 -1.24664 0.6029 H 0.20999 0.19793 1.49282 H -0.64934 1.24664 -0.6029 H -0.20999 -0.19793 -1.49282 C 1.87022 0.45417 0.16908 H 1.89031 1.53091 0.16528 C 2.95628 -0.21897 -0.14653 H 2.97497 -1.29344 -0.15369 H 3.87294 0.27453 -0.40793 C -1.87022 -0.45417 -0.16908 H -1.89031 -1.53091 -0.16528 C -2.95628 0.21897 0.14653 H -2.97497 1.29344 0.15369 H -3.87294 -0.27453 0.40793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5529 estimate D2E/DX2 ! ! R2 R(1,3) 1.0848 estimate D2E/DX2 ! ! R3 R(1,4) 1.0856 estimate D2E/DX2 ! ! R4 R(1,7) 1.5089 estimate D2E/DX2 ! ! R5 R(2,5) 1.0848 estimate D2E/DX2 ! ! R6 R(2,6) 1.0856 estimate D2E/DX2 ! ! R7 R(2,12) 1.5089 estimate D2E/DX2 ! ! R8 R(7,8) 1.0769 estimate D2E/DX2 ! ! R9 R(7,9) 1.3161 estimate D2E/DX2 ! ! R10 R(9,10) 1.0747 estimate D2E/DX2 ! ! R11 R(9,11) 1.0734 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0747 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4039 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.3414 estimate D2E/DX2 ! ! A3 A(2,1,7) 111.347 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.7152 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.9707 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.9759 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.4039 estimate D2E/DX2 ! ! A8 A(1,2,6) 108.3414 estimate D2E/DX2 ! ! A9 A(1,2,12) 111.347 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.7152 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.9707 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.9759 estimate D2E/DX2 ! ! A13 A(1,7,8) 115.5048 estimate D2E/DX2 ! ! A14 A(1,7,9) 124.8099 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.6774 estimate D2E/DX2 ! ! A16 A(7,9,10) 121.8234 estimate D2E/DX2 ! ! A17 A(7,9,11) 121.8674 estimate D2E/DX2 ! ! A18 A(10,9,11) 116.309 estimate D2E/DX2 ! ! A19 A(2,12,13) 115.5048 estimate D2E/DX2 ! ! A20 A(2,12,14) 124.8099 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6774 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8234 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8674 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.309 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -62.8289 estimate D2E/DX2 ! ! D3 D(3,1,2,12) 58.2346 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 62.8289 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 180.0 estimate D2E/DX2 ! ! D6 D(4,1,2,12) -58.9365 estimate D2E/DX2 ! ! D7 D(7,1,2,5) -58.2346 estimate D2E/DX2 ! ! D8 D(7,1,2,6) 58.9365 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 64.3016 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -114.6598 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -174.2626 estimate D2E/DX2 ! ! D13 D(3,1,7,9) 6.7759 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -55.801 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 125.2376 estimate D2E/DX2 ! ! D16 D(1,2,12,13) -64.3016 estimate D2E/DX2 ! ! D17 D(1,2,12,14) 114.6598 estimate D2E/DX2 ! ! D18 D(5,2,12,13) 174.2626 estimate D2E/DX2 ! ! D19 D(5,2,12,14) -6.7759 estimate D2E/DX2 ! ! D20 D(6,2,12,13) 55.801 estimate D2E/DX2 ! ! D21 D(6,2,12,14) -125.2376 estimate D2E/DX2 ! ! D22 D(1,7,9,10) -1.0948 estimate D2E/DX2 ! ! D23 D(1,7,9,11) 179.1015 estimate D2E/DX2 ! ! D24 D(8,7,9,10) 179.9841 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 0.1804 estimate D2E/DX2 ! ! D26 D(2,12,14,15) 1.0948 estimate D2E/DX2 ! ! D27 D(2,12,14,16) -179.1015 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.9841 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.1804 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 0.543901 -0.169651 0.527515 2 6 0 -0.543901 0.169651 -0.527515 3 1 0 0.649335 -1.246640 0.602896 4 1 0 0.209986 0.197927 1.492823 5 1 0 -0.649335 1.246640 -0.602896 6 1 0 -0.209986 -0.197927 -1.492823 7 6 0 1.870219 0.454167 0.169080 8 1 0 1.890305 1.530908 0.165284 9 6 0 2.956279 -0.218968 -0.146529 10 1 0 2.974968 -1.293436 -0.153688 11 1 0 3.872936 0.274533 -0.407932 12 6 0 -1.870219 -0.454167 -0.169080 13 1 0 -1.890305 -1.530908 -0.165284 14 6 0 -2.956279 0.218968 0.146529 15 1 0 -2.974968 1.293436 0.153688 16 1 0 -3.872936 -0.274533 0.407932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552909 0.000000 3 H 1.084760 2.169682 0.000000 4 H 1.085556 2.156597 1.752647 0.000000 5 H 2.169682 1.084760 3.058909 2.496051 0.000000 6 H 2.156597 1.085556 2.496051 3.040914 1.752647 7 C 1.508888 2.528669 2.138106 2.138768 2.751747 8 H 2.199072 2.873734 3.073481 2.522433 2.668460 9 C 2.505261 3.542236 2.634338 3.225430 3.918766 10 H 2.763515 3.829205 2.446054 3.546870 4.448522 11 H 3.486378 4.419700 3.705043 4.127462 4.629680 12 C 2.528669 1.508888 2.751747 2.741241 2.138106 13 H 2.873734 2.199072 2.668460 3.185814 3.073481 14 C 3.542236 2.505261 3.918766 3.440666 2.634338 15 H 3.829205 2.763515 4.448522 3.624549 2.446054 16 H 4.419700 3.486378 4.629680 4.250936 3.705043 6 7 8 9 10 6 H 0.000000 7 C 2.741241 0.000000 8 H 3.185814 1.076935 0.000000 9 C 3.440666 1.316148 2.072581 0.000000 10 H 3.624549 2.092550 3.042229 1.074654 0.000000 11 H 4.250936 2.091910 2.416171 1.073375 1.824695 12 C 2.138768 3.863975 4.265426 4.832278 4.917362 13 H 2.522433 4.265426 4.876167 5.021047 4.871079 14 C 3.225430 4.832278 5.021047 5.935993 6.128392 15 H 3.546870 4.917362 4.871079 6.128392 6.495239 16 H 4.127462 5.794125 6.044290 6.851912 6.946033 11 12 13 14 15 11 H 0.000000 12 C 5.794125 0.000000 13 H 6.044290 1.076935 0.000000 14 C 6.851912 1.316148 2.072581 0.000000 15 H 6.946033 2.092550 3.042229 1.074654 0.000000 16 H 7.808050 2.091910 2.416171 1.073375 1.824695 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543901 -0.169651 0.527515 2 6 0 -0.543901 0.169651 -0.527515 3 1 0 0.649335 -1.246640 0.602896 4 1 0 0.209986 0.197927 1.492823 5 1 0 -0.649335 1.246640 -0.602896 6 1 0 -0.209986 -0.197927 -1.492823 7 6 0 1.870219 0.454167 0.169080 8 1 0 1.890305 1.530908 0.165284 9 6 0 2.956279 -0.218968 -0.146529 10 1 0 2.974968 -1.293436 -0.153688 11 1 0 3.872936 0.274533 -0.407932 12 6 0 -1.870219 -0.454167 -0.169080 13 1 0 -1.890305 -1.530908 -0.165284 14 6 0 -2.956279 0.218968 0.146529 15 1 0 -2.974968 1.293436 0.153688 16 1 0 -3.872936 -0.274533 0.407932 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9038544 1.3638733 1.3466585 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 213.0943962755 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. 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=4687432. SCF Done: E(RHF) = -231.692535300 A.U. after 11 cycles Convg = 0.4055D-08 -V/T = 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17277 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09910 -1.05402 -0.97643 -0.86631 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56626 -0.56536 -0.52796 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46366 -0.37256 -0.35296 Alpha virt. eigenvalues -- 0.18370 0.19660 0.28202 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32312 0.33426 0.34212 0.37389 0.37415 Alpha virt. eigenvalues -- 0.37827 0.39229 0.43783 0.51321 0.53019 Alpha virt. eigenvalues -- 0.60383 0.60432 0.85536 0.90359 0.92873 Alpha virt. eigenvalues -- 0.94064 0.98693 0.99996 1.01560 1.01846 Alpha virt. eigenvalues -- 1.09460 1.10508 1.11893 1.12369 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21505 1.27301 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36148 1.36848 1.39495 1.39598 1.42240 Alpha virt. eigenvalues -- 1.43028 1.46179 1.62116 1.66277 1.72139 Alpha virt. eigenvalues -- 1.76261 1.81099 1.98568 2.16365 2.22784 Alpha virt. eigenvalues -- 2.52944 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462919 0.234612 0.391651 0.382650 -0.043500 -0.049125 2 C 0.234612 5.462919 -0.043500 -0.049125 0.391651 0.382650 3 H 0.391651 -0.043500 0.499272 -0.022576 0.002813 -0.001045 4 H 0.382650 -0.049125 -0.022576 0.500982 -0.001045 0.003367 5 H -0.043500 0.391651 0.002813 -0.001045 0.499272 -0.022576 6 H -0.049125 0.382650 -0.001045 0.003367 -0.022576 0.500982 7 C 0.273833 -0.082166 -0.049628 -0.045508 -0.000105 0.000961 8 H -0.040150 -0.000138 0.002211 -0.000553 0.001403 0.000209 9 C -0.080089 0.000761 0.001784 0.000950 0.000182 0.000918 10 H -0.001949 0.000056 0.002262 0.000058 0.000003 0.000062 11 H 0.002628 -0.000070 0.000055 -0.000059 0.000000 -0.000010 12 C -0.082166 0.273833 -0.000105 0.000961 -0.049628 -0.045508 13 H -0.000138 -0.040150 0.001403 0.000209 0.002211 -0.000553 14 C 0.000761 -0.080089 0.000182 0.000918 0.001784 0.000950 15 H 0.000056 -0.001949 0.000003 0.000062 0.002262 0.000058 16 H -0.000070 0.002628 0.000000 -0.000010 0.000055 -0.000059 7 8 9 10 11 12 1 C 0.273833 -0.040150 -0.080089 -0.001949 0.002628 -0.082166 2 C -0.082166 -0.000138 0.000761 0.000056 -0.000070 0.273833 3 H -0.049628 0.002211 0.001784 0.002262 0.000055 -0.000105 4 H -0.045508 -0.000553 0.000950 0.000058 -0.000059 0.000961 5 H -0.000105 0.001403 0.000182 0.000003 0.000000 -0.049628 6 H 0.000961 0.000209 0.000918 0.000062 -0.000010 -0.045508 7 C 5.268833 0.398239 0.544570 -0.054804 -0.051140 0.004459 8 H 0.398239 0.459310 -0.040983 0.002310 -0.002115 -0.000032 9 C 0.544570 -0.040983 5.195552 0.399801 0.396010 -0.000055 10 H -0.054804 0.002310 0.399801 0.469532 -0.021669 -0.000001 11 H -0.051140 -0.002115 0.396010 -0.021669 0.466149 0.000001 12 C 0.004459 -0.000032 -0.000055 -0.000001 0.000001 5.268833 13 H -0.000032 0.000000 0.000002 0.000000 0.000000 0.398239 14 C -0.000055 0.000002 0.000000 0.000000 0.000000 0.544570 15 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054804 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051140 13 14 15 16 1 C -0.000138 0.000761 0.000056 -0.000070 2 C -0.040150 -0.080089 -0.001949 0.002628 3 H 0.001403 0.000182 0.000003 0.000000 4 H 0.000209 0.000918 0.000062 -0.000010 5 H 0.002211 0.001784 0.002262 0.000055 6 H -0.000553 0.000950 0.000058 -0.000059 7 C -0.000032 -0.000055 -0.000001 0.000001 8 H 0.000000 0.000002 0.000000 0.000000 9 C 0.000002 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.398239 0.544570 -0.054804 -0.051140 13 H 0.459310 -0.040983 0.002310 -0.002115 14 C -0.040983 5.195552 0.399801 0.396010 15 H 0.002310 0.399801 0.469532 -0.021669 16 H -0.002115 0.396010 -0.021669 0.466149 Mulliken atomic charges: 1 1 C -0.451923 2 C -0.451923 3 H 0.215216 4 H 0.228719 5 H 0.215216 6 H 0.228719 7 C -0.207458 8 H 0.220289 9 C -0.419404 10 H 0.204340 11 H 0.210220 12 C -0.207458 13 H 0.220289 14 C -0.419404 15 H 0.204340 16 H 0.210220 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007987 2 C -0.007987 7 C 0.012831 9 C -0.004844 12 C 0.012831 14 C -0.004844 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.2594 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8996 YY= -36.1946 ZZ= -42.0927 XY= -0.0379 XZ= -1.6279 YZ= 0.2376 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1627 YY= 2.8677 ZZ= -3.0304 XY= -0.0379 XZ= -1.6279 YZ= 0.2376 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1245 YYYY= -93.2265 ZZZZ= -87.8316 XXXY= 3.8950 XXXZ= -36.2341 YYYX= -1.7140 YYYZ= 0.1230 ZZZX= -1.0247 ZZZY= 1.3291 XXYY= -183.2022 XXZZ= -217.8886 YYZZ= -33.4082 XXYZ= -1.2418 YYXZ= -0.6183 ZZXY= -0.2031 N-N= 2.130943962755D+02 E-N=-9.643637128236D+02 KE= 2.312828155303D+02 Symmetry AG KE= 1.171599295918D+02 Symmetry AU KE= 1.141228859384D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000000606 0.000000973 -0.000000248 2 6 0.000000606 -0.000000973 0.000000248 3 1 0.000000625 0.000000019 -0.000000396 4 1 -0.000000362 -0.000000029 -0.000000695 5 1 -0.000000625 -0.000000019 0.000000396 6 1 0.000000362 0.000000029 0.000000695 7 6 -0.000002068 -0.000000621 -0.000001316 8 1 0.000000196 0.000000091 0.000000365 9 6 0.000000825 -0.000001005 0.000002382 10 1 -0.000000014 0.000000234 -0.000000628 11 1 0.000000319 0.000000327 -0.000001010 12 6 0.000002068 0.000000621 0.000001316 13 1 -0.000000196 -0.000000091 -0.000000365 14 6 -0.000000825 0.000001005 -0.000002382 15 1 0.000000014 -0.000000234 0.000000628 16 1 -0.000000319 -0.000000327 0.000001010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002382 RMS 0.000000870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001808 RMS 0.000000486 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 0.00648 0.00648 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04206 Eigenvalues --- 0.04206 0.05449 0.05449 0.09092 0.09092 Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27405 0.31462 0.31462 Eigenvalues --- 0.35331 0.35331 0.35425 0.35425 0.36367 Eigenvalues --- 0.36367 0.36648 0.36648 0.36807 0.36807 Eigenvalues --- 0.62901 0.62901 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.67D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93457 0.00000 0.00000 -0.00001 -0.00001 2.93457 R2 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R3 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 R4 2.85139 0.00000 0.00000 0.00000 0.00000 2.85138 R5 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R6 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 R7 2.85139 0.00000 0.00000 0.00000 0.00000 2.85138 R8 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R9 2.48716 0.00000 0.00000 0.00000 0.00000 2.48716 R10 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 R11 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R12 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R13 2.48716 0.00000 0.00000 0.00000 0.00000 2.48716 R14 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 R15 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A1 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A2 1.89091 0.00000 0.00000 0.00000 0.00000 1.89091 A3 1.94337 0.00000 0.00000 0.00000 0.00000 1.94337 A4 1.87999 0.00000 0.00000 0.00000 0.00000 1.87999 A5 1.91935 0.00000 0.00000 -0.00001 -0.00001 1.91934 A6 1.91944 0.00000 0.00000 0.00000 0.00000 1.91945 A7 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A8 1.89091 0.00000 0.00000 0.00000 0.00000 1.89091 A9 1.94337 0.00000 0.00000 0.00000 0.00000 1.94337 A10 1.87999 0.00000 0.00000 0.00000 0.00000 1.87999 A11 1.91935 0.00000 0.00000 -0.00001 -0.00001 1.91934 A12 1.91944 0.00000 0.00000 0.00000 0.00000 1.91945 A13 2.01594 0.00000 0.00000 0.00000 0.00000 2.01594 A14 2.17834 0.00000 0.00000 0.00000 0.00000 2.17834 A15 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A16 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A17 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A18 2.02997 0.00000 0.00000 0.00000 0.00000 2.02997 A19 2.01594 0.00000 0.00000 0.00000 0.00000 2.01594 A20 2.17834 0.00000 0.00000 0.00000 0.00000 2.17834 A21 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A22 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A23 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A24 2.02997 0.00000 0.00000 0.00000 0.00000 2.02997 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.09657 0.00000 0.00000 0.00000 0.00000 -1.09657 D3 1.01639 0.00000 0.00000 0.00001 0.00001 1.01639 D4 1.09657 0.00000 0.00000 0.00000 0.00000 1.09657 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02864 0.00000 0.00000 0.00000 0.00000 -1.02863 D7 -1.01639 0.00000 0.00000 -0.00001 -0.00001 -1.01639 D8 1.02864 0.00000 0.00000 0.00000 0.00000 1.02863 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.12227 0.00000 0.00000 0.00000 0.00000 1.12227 D11 -2.00119 0.00000 0.00000 -0.00002 -0.00002 -2.00121 D12 -3.04146 0.00000 0.00000 0.00000 0.00000 -3.04146 D13 0.11826 0.00000 0.00000 -0.00002 -0.00002 0.11824 D14 -0.97391 0.00000 0.00000 0.00000 0.00000 -0.97391 D15 2.18581 0.00000 0.00000 -0.00001 -0.00001 2.18579 D16 -1.12227 0.00000 0.00000 0.00000 0.00000 -1.12227 D17 2.00119 0.00000 0.00000 0.00002 0.00002 2.00121 D18 3.04146 0.00000 0.00000 0.00000 0.00000 3.04146 D19 -0.11826 0.00000 0.00000 0.00002 0.00002 -0.11824 D20 0.97391 0.00000 0.00000 0.00000 0.00000 0.97391 D21 -2.18581 0.00000 0.00000 0.00001 0.00001 -2.18579 D22 -0.01911 0.00000 0.00000 0.00002 0.00002 -0.01908 D23 3.12591 0.00000 0.00000 -0.00002 -0.00002 3.12590 D24 3.14132 0.00000 0.00000 0.00001 0.00001 3.14132 D25 0.00315 0.00000 0.00000 -0.00003 -0.00003 0.00312 D26 0.01911 0.00000 0.00000 -0.00002 -0.00002 0.01908 D27 -3.12591 0.00000 0.00000 0.00002 0.00002 -3.12590 D28 -3.14132 0.00000 0.00000 -0.00001 -0.00001 -3.14132 D29 -0.00315 0.00000 0.00000 0.00003 0.00003 -0.00312 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000019 0.000060 YES RMS Displacement 0.000006 0.000040 YES Predicted change in Energy=-9.438248D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5529 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0848 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0856 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5089 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0848 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0856 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0769 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3161 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0747 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0734 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0747 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4039 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3414 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.347 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.7152 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.9707 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.9759 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.4039 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.3414 -DE/DX = 0.0 ! ! A9 A(1,2,12) 111.347 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.7152 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.9707 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.9759 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.5048 -DE/DX = 0.0 ! ! A14 A(1,7,9) 124.8099 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6774 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.8234 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.8674 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.309 -DE/DX = 0.0 ! ! A19 A(2,12,13) 115.5048 -DE/DX = 0.0 ! ! A20 A(2,12,14) 124.8099 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6774 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8234 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8674 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.309 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -62.8289 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 58.2346 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 62.8289 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 180.0 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -58.9365 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -58.2346 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 58.9365 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 64.3016 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -114.6598 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -174.2626 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) 6.7759 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -55.801 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 125.2376 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) -64.3016 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) 114.6598 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) 174.2626 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) -6.7759 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 55.801 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) -125.2376 -DE/DX = 0.0 ! ! D22 D(1,7,9,10) -1.0948 -DE/DX = 0.0 ! ! D23 D(1,7,9,11) 179.1015 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) 179.9841 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 0.1804 -DE/DX = 0.0 ! ! D26 D(2,12,14,15) 1.0948 -DE/DX = 0.0 ! ! D27 D(2,12,14,16) -179.1015 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9841 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.1804 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543901 -0.169651 0.527515 2 6 0 -0.543901 0.169651 -0.527515 3 1 0 0.649335 -1.246640 0.602896 4 1 0 0.209986 0.197927 1.492823 5 1 0 -0.649335 1.246640 -0.602896 6 1 0 -0.209986 -0.197927 -1.492823 7 6 0 1.870219 0.454167 0.169080 8 1 0 1.890305 1.530908 0.165284 9 6 0 2.956279 -0.218968 -0.146529 10 1 0 2.974968 -1.293436 -0.153688 11 1 0 3.872936 0.274533 -0.407932 12 6 0 -1.870219 -0.454167 -0.169080 13 1 0 -1.890305 -1.530908 -0.165284 14 6 0 -2.956279 0.218968 0.146529 15 1 0 -2.974968 1.293436 0.153688 16 1 0 -3.872936 -0.274533 0.407932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552909 0.000000 3 H 1.084760 2.169682 0.000000 4 H 1.085556 2.156597 1.752647 0.000000 5 H 2.169682 1.084760 3.058909 2.496051 0.000000 6 H 2.156597 1.085556 2.496051 3.040914 1.752647 7 C 1.508888 2.528669 2.138106 2.138768 2.751747 8 H 2.199072 2.873734 3.073481 2.522433 2.668460 9 C 2.505261 3.542236 2.634338 3.225430 3.918766 10 H 2.763515 3.829205 2.446054 3.546870 4.448522 11 H 3.486378 4.419700 3.705043 4.127462 4.629680 12 C 2.528669 1.508888 2.751747 2.741241 2.138106 13 H 2.873734 2.199072 2.668460 3.185814 3.073481 14 C 3.542236 2.505261 3.918766 3.440666 2.634338 15 H 3.829205 2.763515 4.448522 3.624549 2.446054 16 H 4.419700 3.486378 4.629680 4.250936 3.705043 6 7 8 9 10 6 H 0.000000 7 C 2.741241 0.000000 8 H 3.185814 1.076935 0.000000 9 C 3.440666 1.316148 2.072581 0.000000 10 H 3.624549 2.092550 3.042229 1.074654 0.000000 11 H 4.250936 2.091910 2.416171 1.073375 1.824695 12 C 2.138768 3.863975 4.265426 4.832278 4.917362 13 H 2.522433 4.265426 4.876167 5.021047 4.871079 14 C 3.225430 4.832278 5.021047 5.935993 6.128392 15 H 3.546870 4.917362 4.871079 6.128392 6.495239 16 H 4.127462 5.794125 6.044290 6.851912 6.946033 11 12 13 14 15 11 H 0.000000 12 C 5.794125 0.000000 13 H 6.044290 1.076935 0.000000 14 C 6.851912 1.316148 2.072581 0.000000 15 H 6.946033 2.092550 3.042229 1.074654 0.000000 16 H 7.808050 2.091910 2.416171 1.073375 1.824695 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543901 -0.169651 0.527515 2 6 0 -0.543901 0.169651 -0.527515 3 1 0 0.649335 -1.246640 0.602896 4 1 0 0.209986 0.197927 1.492823 5 1 0 -0.649335 1.246640 -0.602896 6 1 0 -0.209986 -0.197927 -1.492823 7 6 0 1.870219 0.454167 0.169080 8 1 0 1.890305 1.530908 0.165284 9 6 0 2.956279 -0.218968 -0.146529 10 1 0 2.974968 -1.293436 -0.153688 11 1 0 3.872936 0.274533 -0.407932 12 6 0 -1.870219 -0.454167 -0.169080 13 1 0 -1.890305 -1.530908 -0.165284 14 6 0 -2.956279 0.218968 0.146529 15 1 0 -2.974968 1.293436 0.153688 16 1 0 -3.872936 -0.274533 0.407932 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9038544 1.3638733 1.3466585 1|1|UNPC-CHWS-138|FOpt|RHF|3-21G|C6H10|LKB110|30-Jan-2013|0||# opt=tig ht hf/3-21g geom=connectivity int=grid=ultrafine||react_anti_opt_6321G ||0,1|C,0.543901,-0.169651,0.527515|C,-0.543901,0.169651,-0.527515|H,0 .649335,-1.24664,0.602896|H,0.209986,0.197927,1.492823|H,-0.649335,1.2 4664,-0.602896|H,-0.209986,-0.197927,-1.492823|C,1.870219,0.454167,0.1 6908|H,1.890305,1.530908,0.165284|C,2.956279,-0.218968,-0.146529|H,2.9 74968,-1.293436,-0.153688|H,3.872936,0.274533,-0.407932|C,-1.870219,-0 .454167,-0.16908|H,-1.890305,-1.530908,-0.165284|C,-2.956279,0.218968, 0.146529|H,-2.974968,1.293436,0.153688|H,-3.872936,-0.274533,0.407932| |Version=EM64W-G09RevC.01|State=1-AG|HF=-231.6925353|RMSD=4.055e-009|R MSF=8.697e-007|Dipole=0.,0.,0.|Quadrupole=0.1209431,2.1320772,-2.25302 03,-0.0281642,-1.2102887,0.1766445|PG=CI [X(C6H10)]||@ IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951 Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 30 14:31:46 2013.