Entering Link 1 = C:\G09W\l1.exe PID= 2164. 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/6-31+g 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=1,6=6,7=10,11=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=1,6=6,7=10,11=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: 6-31+G (6D, 7F) There are 49 symmetry adapted basis functions of AG symmetry. There are 49 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. 98 basis functions, 196 primitive gaussians, 98 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= 98 RedAO= T NBF= 49 49 NBsUse= 98 1.00D-06 NBFU= 49 49 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+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) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (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=12616990. SCF Done: E(RHF) = -232.902607320 A.U. after 12 cycles Convg = 0.2773D-08 -V/T = 1.9986 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.24112 -11.24111 -11.23260 -11.23208 -11.22509 Alpha occ. eigenvalues -- -11.22509 -1.10729 -1.06320 -0.98380 -0.87294 Alpha occ. eigenvalues -- -0.76895 -0.76016 -0.66279 -0.64208 -0.61743 Alpha occ. eigenvalues -- -0.57126 -0.56999 -0.53103 -0.50165 -0.48797 Alpha occ. eigenvalues -- -0.46931 -0.37352 -0.35561 Alpha virt. eigenvalues -- 0.07860 0.08309 0.09410 0.09856 0.10274 Alpha virt. eigenvalues -- 0.11283 0.11814 0.12133 0.13421 0.13566 Alpha virt. eigenvalues -- 0.14373 0.14944 0.17379 0.17965 0.18562 Alpha virt. eigenvalues -- 0.18800 0.19733 0.22208 0.22582 0.22617 Alpha virt. eigenvalues -- 0.25121 0.25379 0.27908 0.28209 0.29611 Alpha virt. eigenvalues -- 0.30530 0.35788 0.37190 0.38393 0.39388 Alpha virt. eigenvalues -- 0.39628 0.42440 0.43354 0.44049 0.44470 Alpha virt. eigenvalues -- 0.49320 0.50802 0.54145 0.55213 0.58910 Alpha virt. eigenvalues -- 0.61038 0.80799 0.85593 0.87527 0.89408 Alpha virt. eigenvalues -- 0.90321 0.93281 0.93623 0.97132 0.99565 Alpha virt. eigenvalues -- 1.00465 1.02273 1.08270 1.09683 1.11570 Alpha virt. eigenvalues -- 1.15302 1.20939 1.22893 1.23940 1.27800 Alpha virt. eigenvalues -- 1.29936 1.33377 1.34624 1.34770 1.36447 Alpha virt. eigenvalues -- 1.38844 1.42993 1.45185 1.47065 1.54340 Alpha virt. eigenvalues -- 1.55139 1.64628 1.66606 1.70388 1.91235 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.858296 -0.012562 0.437832 0.419132 -0.064389 -0.075571 2 C -0.012562 5.858296 -0.064389 -0.075571 0.437832 0.419132 3 H 0.437832 -0.064389 0.511746 -0.027832 0.003115 -0.001523 4 H 0.419132 -0.075571 -0.027832 0.502325 -0.001523 0.003482 5 H -0.064389 0.437832 0.003115 -0.001523 0.511746 -0.027832 6 H -0.075571 0.419132 -0.001523 0.003482 -0.027832 0.502325 7 C 0.082447 -0.063885 -0.111261 -0.005150 0.013428 -0.016393 8 H 0.001626 0.009642 0.002182 -0.001599 0.000103 0.000296 9 C 0.000035 -0.004540 0.030910 -0.016391 0.007346 0.004299 10 H 0.010230 0.007304 0.000282 0.000092 -0.000010 0.000012 11 H 0.027768 0.000601 0.000222 -0.000107 0.000008 -0.000026 12 C -0.063885 0.082447 0.013428 -0.016393 -0.111261 -0.005150 13 H 0.009642 0.001626 0.000103 0.000296 0.002182 -0.001599 14 C -0.004540 0.000035 0.007346 0.004299 0.030910 -0.016391 15 H 0.007304 0.010230 -0.000010 0.000012 0.000282 0.000092 16 H 0.000601 0.027768 0.000008 -0.000026 0.000222 -0.000107 7 8 9 10 11 12 1 C 0.082447 0.001626 0.000035 0.010230 0.027768 -0.063885 2 C -0.063885 0.009642 -0.004540 0.007304 0.000601 0.082447 3 H -0.111261 0.002182 0.030910 0.000282 0.000222 0.013428 4 H -0.005150 -0.001599 -0.016391 0.000092 -0.000107 -0.016393 5 H 0.013428 0.000103 0.007346 -0.000010 0.000008 -0.111261 6 H -0.016393 0.000296 0.004299 0.000012 -0.000026 -0.005150 7 C 5.430583 0.283332 0.525281 -0.071169 -0.039800 -0.140652 8 H 0.283332 0.473775 0.024877 0.002056 -0.001059 0.009218 9 C 0.525281 0.024877 5.058454 0.407289 0.368785 0.016664 10 H -0.071169 0.002056 0.407289 0.482637 -0.019262 0.000371 11 H -0.039800 -0.001059 0.368785 -0.019262 0.477174 0.000951 12 C -0.140652 0.009218 0.016664 0.000371 0.000951 5.430583 13 H 0.009218 -0.000006 -0.000833 -0.000001 0.000000 0.283332 14 C 0.016664 -0.000833 0.004408 -0.000216 0.000010 0.525281 15 H 0.000371 -0.000001 -0.000216 0.000000 0.000000 -0.071169 16 H 0.000951 0.000000 0.000010 0.000000 0.000000 -0.039800 13 14 15 16 1 C 0.009642 -0.004540 0.007304 0.000601 2 C 0.001626 0.000035 0.010230 0.027768 3 H 0.000103 0.007346 -0.000010 0.000008 4 H 0.000296 0.004299 0.000012 -0.000026 5 H 0.002182 0.030910 0.000282 0.000222 6 H -0.001599 -0.016391 0.000092 -0.000107 7 C 0.009218 0.016664 0.000371 0.000951 8 H -0.000006 -0.000833 -0.000001 0.000000 9 C -0.000833 0.004408 -0.000216 0.000010 10 H -0.000001 -0.000216 0.000000 0.000000 11 H 0.000000 0.000010 0.000000 0.000000 12 C 0.283332 0.525281 -0.071169 -0.039800 13 H 0.473775 0.024877 0.002056 -0.001059 14 C 0.024877 5.058454 0.407289 0.368785 15 H 0.002056 0.407289 0.482637 -0.019262 16 H -0.001059 0.368785 -0.019262 0.477174 Mulliken atomic charges: 1 1 C -0.633965 2 C -0.633965 3 H 0.197842 4 H 0.214954 5 H 0.197842 6 H 0.214954 7 C 0.086036 8 H 0.196390 9 C -0.426378 10 H 0.180386 11 H 0.184735 12 C 0.086036 13 H 0.196390 14 C -0.426378 15 H 0.180386 16 H 0.184735 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.221169 2 C -0.221169 7 C 0.282426 9 C -0.061256 12 C 0.282426 14 C -0.061256 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 912.4913 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= -40.3932 YY= -36.7532 ZZ= -43.0424 XY= -0.0664 XZ= -1.5897 YZ= 0.2942 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3302 YY= 3.3097 ZZ= -2.9795 XY= -0.0664 XZ= -1.5897 YZ= 0.2942 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= -1059.8829 YYYY= -101.8552 ZZZZ= -99.0107 XXXY= 3.4252 XXXZ= -39.3215 YYYX= -1.4780 YYYZ= 0.4158 ZZZX= -0.3647 ZZZY= 1.2719 XXYY= -189.5675 XXZZ= -229.0115 YYZZ= -36.4094 XXYZ= -1.3398 YYXZ= -0.7109 ZZXY= -0.4927 N-N= 2.130943962755D+02 E-N=-9.677551089517D+02 KE= 2.332333166521D+02 Symmetry AG KE= 1.181580137560D+02 Symmetry AU KE= 1.150753028960D+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 0.000384519 0.004995842 -0.006991806 2 6 -0.000384519 -0.004995842 0.006991806 3 1 0.000052226 -0.000351799 0.000921107 4 1 0.000261616 -0.000725565 0.000786213 5 1 -0.000052226 0.000351799 -0.000921107 6 1 -0.000261616 0.000725565 -0.000786213 7 6 -0.014595895 0.003081944 0.005028920 8 1 0.000529096 0.001132784 -0.000093885 9 6 0.012546706 -0.005756545 -0.003120861 10 1 0.000251927 -0.000656394 -0.000028823 11 1 0.000476914 -0.000028596 -0.000181633 12 6 0.014595895 -0.003081944 -0.005028920 13 1 -0.000529096 -0.001132784 0.000093885 14 6 -0.012546706 0.005756545 0.003120861 15 1 -0.000251927 0.000656394 0.000028823 16 1 -0.000476914 0.000028596 0.000181633 ------------------------------------------------------------------- Cartesian Forces: Max 0.014595895 RMS 0.004684344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015048045 RMS 0.002755798 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 -- RFO/linear search 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=-1.10618716D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02194448 RMS(Int)= 0.00013607 Iteration 2 RMS(Cart)= 0.00020716 RMS(Int)= 0.00002280 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002280 ClnCor: largest displacement from symmetrization is 1.63D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93457 -0.00294 0.00000 -0.01067 -0.01067 2.92391 R2 2.04990 0.00042 0.00000 0.00118 0.00118 2.05108 R3 2.05140 0.00037 0.00000 0.00105 0.00105 2.05246 R4 2.85139 -0.00200 0.00000 -0.00633 -0.00633 2.84506 R5 2.04990 0.00042 0.00000 0.00118 0.00118 2.05108 R6 2.05140 0.00037 0.00000 0.00105 0.00105 2.05246 R7 2.85139 -0.00200 0.00000 -0.00633 -0.00633 2.84506 R8 2.03511 0.00114 0.00000 0.00313 0.00313 2.03825 R9 2.48716 0.01505 0.00000 0.02388 0.02388 2.51104 R10 2.03080 0.00066 0.00000 0.00180 0.00180 2.03260 R11 2.02839 0.00044 0.00000 0.00119 0.00119 2.02957 R12 2.03511 0.00114 0.00000 0.00313 0.00313 2.03825 R13 2.48716 0.01505 0.00000 0.02388 0.02388 2.51104 R14 2.03080 0.00066 0.00000 0.00180 0.00180 2.03260 R15 2.02839 0.00044 0.00000 0.00119 0.00119 2.02957 A1 1.90946 -0.00037 0.00000 0.00212 0.00209 1.91154 A2 1.89091 -0.00050 0.00000 -0.00038 -0.00038 1.89054 A3 1.94337 0.00294 0.00000 0.01650 0.01645 1.95983 A4 1.87999 -0.00020 0.00000 -0.01175 -0.01177 1.86821 A5 1.91935 -0.00097 0.00000 -0.00274 -0.00283 1.91652 A6 1.91944 -0.00098 0.00000 -0.00462 -0.00466 1.91478 A7 1.90946 -0.00037 0.00000 0.00212 0.00209 1.91154 A8 1.89091 -0.00050 0.00000 -0.00038 -0.00038 1.89054 A9 1.94337 0.00294 0.00000 0.01650 0.01645 1.95983 A10 1.87999 -0.00020 0.00000 -0.01175 -0.01177 1.86821 A11 1.91935 -0.00097 0.00000 -0.00274 -0.00283 1.91652 A12 1.91944 -0.00098 0.00000 -0.00462 -0.00466 1.91478 A13 2.01594 -0.00051 0.00000 -0.00138 -0.00140 2.01454 A14 2.17834 0.00206 0.00000 0.00936 0.00934 2.18769 A15 2.08876 -0.00155 0.00000 -0.00781 -0.00783 2.08093 A16 2.12622 0.00015 0.00000 0.00091 0.00091 2.12713 A17 2.12699 0.00019 0.00000 0.00118 0.00118 2.12816 A18 2.02997 -0.00034 0.00000 -0.00209 -0.00209 2.02789 A19 2.01594 -0.00051 0.00000 -0.00138 -0.00140 2.01454 A20 2.17834 0.00206 0.00000 0.00936 0.00934 2.18769 A21 2.08876 -0.00155 0.00000 -0.00781 -0.00783 2.08093 A22 2.12622 0.00015 0.00000 0.00091 0.00091 2.12713 A23 2.12699 0.00019 0.00000 0.00118 0.00118 2.12816 A24 2.02997 -0.00034 0.00000 -0.00209 -0.00209 2.02789 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.09657 -0.00073 0.00000 -0.01309 -0.01313 -1.10970 D3 1.01639 -0.00045 0.00000 -0.00881 -0.00884 1.00755 D4 1.09657 0.00073 0.00000 0.01309 0.01313 1.10970 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02864 0.00028 0.00000 0.00428 0.00429 -1.02435 D7 -1.01639 0.00045 0.00000 0.00881 0.00884 -1.00755 D8 1.02864 -0.00028 0.00000 -0.00428 -0.00429 1.02435 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.12227 -0.00013 0.00000 -0.01743 -0.01743 1.10484 D11 -2.00119 -0.00033 0.00000 -0.02826 -0.02827 -2.02946 D12 -3.04146 0.00069 0.00000 -0.00566 -0.00566 -3.04712 D13 0.11826 0.00049 0.00000 -0.01648 -0.01650 0.10176 D14 -0.97391 -0.00075 0.00000 -0.02457 -0.02454 -0.99845 D15 2.18581 -0.00094 0.00000 -0.03539 -0.03538 2.15043 D16 -1.12227 0.00013 0.00000 0.01743 0.01743 -1.10484 D17 2.00119 0.00033 0.00000 0.02826 0.02827 2.02946 D18 3.04146 -0.00069 0.00000 0.00566 0.00566 3.04712 D19 -0.11826 -0.00049 0.00000 0.01648 0.01650 -0.10176 D20 0.97391 0.00075 0.00000 0.02457 0.02454 0.99845 D21 -2.18581 0.00094 0.00000 0.03539 0.03538 -2.15043 D22 -0.01911 0.00007 0.00000 0.00454 0.00453 -0.01458 D23 3.12591 0.00007 0.00000 0.00454 0.00452 3.13043 D24 3.14132 -0.00014 0.00000 -0.00678 -0.00676 3.13455 D25 0.00315 -0.00014 0.00000 -0.00678 -0.00677 -0.00362 D26 0.01911 -0.00007 0.00000 -0.00454 -0.00453 0.01458 D27 -3.12591 -0.00007 0.00000 -0.00454 -0.00452 -3.13043 D28 -3.14132 0.00014 0.00000 0.00678 0.00676 -3.13455 D29 -0.00315 0.00014 0.00000 0.00678 0.00677 0.00362 Item Value Threshold Converged? Maximum Force 0.015048 0.000015 NO RMS Force 0.002756 0.000010 NO Maximum Displacement 0.071103 0.000060 NO RMS Displacement 0.021825 0.000040 NO Predicted change in Energy=-5.587739D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.551420 -0.170813 0.515039 2 6 0 -0.551420 0.170813 -0.515039 3 1 0 0.657172 -1.248479 0.589256 4 1 0 0.230460 0.185375 1.489594 5 1 0 -0.657172 1.248479 -0.589256 6 1 0 -0.230460 -0.185375 -1.489594 7 6 0 1.876726 0.448590 0.159287 8 1 0 1.896602 1.526970 0.151206 9 6 0 2.982791 -0.223029 -0.142735 10 1 0 3.012594 -1.298222 -0.141631 11 1 0 3.898554 0.276274 -0.398781 12 6 0 -1.876726 -0.448590 -0.159287 13 1 0 -1.896602 -1.526970 -0.151206 14 6 0 -2.982791 0.223029 0.142735 15 1 0 -3.012594 1.298222 0.141631 16 1 0 -3.898554 -0.276274 0.398781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547264 0.000000 3 H 1.085383 2.166691 0.000000 4 H 1.086113 2.151767 1.746032 0.000000 5 H 2.166691 1.085383 3.057971 2.497939 0.000000 6 H 2.151767 1.086113 2.497939 3.037345 1.746032 7 C 1.505541 2.535305 2.133595 2.132883 2.760575 8 H 2.196441 2.876779 3.071024 2.523329 2.673500 9 C 2.519317 3.575524 2.644969 3.225929 3.951462 10 H 2.785614 3.872944 2.466715 3.549961 4.489235 11 H 3.498322 4.452741 3.715864 4.126637 4.662199 12 C 2.535305 1.505541 2.760575 2.749719 2.133595 13 H 2.876779 2.196441 2.673500 3.185709 3.071024 14 C 3.575524 2.519317 3.951462 3.484313 2.644969 15 H 3.872944 2.785614 4.489235 3.684133 2.466715 16 H 4.452741 3.498322 4.662199 4.295550 3.715864 6 7 8 9 10 6 H 0.000000 7 C 2.749719 0.000000 8 H 3.185709 1.078593 0.000000 9 C 3.484313 1.328786 2.080554 0.000000 10 H 3.684133 2.105256 3.051704 1.075606 0.000000 11 H 4.295550 2.104500 2.423744 1.074004 1.824853 12 C 2.132883 3.872315 4.270509 4.864777 4.962624 13 H 2.523329 4.270509 4.879180 5.050625 4.914532 14 C 3.225929 4.864777 5.050625 5.989043 6.191907 15 H 3.549961 4.962624 4.914532 6.191907 6.566936 16 H 4.126637 5.825516 6.074275 6.902824 7.007167 11 12 13 14 15 11 H 0.000000 12 C 5.825516 0.000000 13 H 6.074275 1.078593 0.000000 14 C 6.902824 1.328786 2.080554 0.000000 15 H 7.007167 2.105256 3.051704 1.075606 0.000000 16 H 7.857245 2.104500 2.423744 1.074004 1.824853 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 0.551420 -0.170813 0.515039 2 6 0 -0.551420 0.170813 -0.515039 3 1 0 0.657172 -1.248479 0.589256 4 1 0 0.230460 0.185375 1.489594 5 1 0 -0.657172 1.248479 -0.589256 6 1 0 -0.230460 -0.185375 -1.489594 7 6 0 1.876726 0.448590 0.159287 8 1 0 1.896602 1.526970 0.151206 9 6 0 2.982791 -0.223029 -0.142735 10 1 0 3.012594 -1.298222 -0.141631 11 1 0 3.898554 0.276274 -0.398781 12 6 0 -1.876726 -0.448590 -0.159287 13 1 0 -1.896602 -1.526970 -0.151206 14 6 0 -2.982791 0.223029 0.142735 15 1 0 -3.012594 1.298222 0.141631 16 1 0 -3.898554 -0.276274 0.398781 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1883137 1.3456755 1.3274665 Standard basis: 6-31+G (6D, 7F) There are 49 symmetry adapted basis functions of AG symmetry. There are 49 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. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.3764363681 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 49 49 NBsUse= 98 1.00D-06 NBFU= 49 49 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. 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=12616990. SCF Done: E(RHF) = -232.903123690 A.U. after 11 cycles Convg = 0.2940D-08 -V/T = 1.9989 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 -0.000200491 0.000529817 -0.001869113 2 6 0.000200491 -0.000529817 0.001869113 3 1 -0.000113147 -0.000398514 0.000170840 4 1 0.000253181 -0.000086288 0.000649388 5 1 0.000113147 0.000398514 -0.000170840 6 1 -0.000253181 0.000086288 -0.000649388 7 6 0.000499824 -0.001338054 -0.000156282 8 1 0.000561402 0.000038653 -0.000507926 9 6 -0.001481324 0.000978450 0.000655033 10 1 -0.000379066 0.000069519 -0.000080763 11 1 -0.000386541 0.000338365 0.000283650 12 6 -0.000499824 0.001338054 0.000156282 13 1 -0.000561402 -0.000038653 0.000507926 14 6 0.001481324 -0.000978450 -0.000655033 15 1 0.000379066 -0.000069519 0.000080763 16 1 0.000386541 -0.000338365 -0.000283650 ------------------------------------------------------------------- Cartesian Forces: Max 0.001869113 RMS 0.000683983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002766024 RMS 0.000606237 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.16D-04 DEPred=-5.59D-04 R= 9.24D-01 SS= 1.41D+00 RLast= 9.95D-02 DXNew= 5.0454D-01 2.9842D-01 Trust test= 9.24D-01 RLast= 9.95D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00617 0.00648 0.01707 0.01711 Eigenvalues --- 0.03198 0.03198 0.03198 0.03203 0.04071 Eigenvalues --- 0.04082 0.05305 0.05407 0.09143 0.09266 Eigenvalues --- 0.12792 0.12797 0.15694 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16071 0.21951 0.21970 Eigenvalues --- 0.22000 0.22299 0.26675 0.30894 0.31462 Eigenvalues --- 0.35260 0.35331 0.35399 0.35425 0.36354 Eigenvalues --- 0.36367 0.36648 0.36659 0.36807 0.36839 Eigenvalues --- 0.62901 0.76717 RFO step: Lambda=-8.84638052D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.05562. Iteration 1 RMS(Cart)= 0.01024998 RMS(Int)= 0.00004156 Iteration 2 RMS(Cart)= 0.00005599 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 ClnCor: largest displacement from symmetrization is 1.47D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92391 -0.00149 0.00059 -0.00651 -0.00592 2.91799 R2 2.05108 0.00040 -0.00007 0.00121 0.00114 2.05222 R3 2.05246 0.00048 -0.00006 0.00142 0.00136 2.05382 R4 2.84506 -0.00105 0.00035 -0.00399 -0.00364 2.84142 R5 2.05108 0.00040 -0.00007 0.00121 0.00114 2.05222 R6 2.05246 0.00048 -0.00006 0.00142 0.00136 2.05382 R7 2.84506 -0.00105 0.00035 -0.00399 -0.00364 2.84142 R8 2.03825 0.00005 -0.00017 0.00055 0.00037 2.03862 R9 2.51104 -0.00277 -0.00133 -0.00102 -0.00235 2.50869 R10 2.03260 -0.00008 -0.00010 0.00003 -0.00007 2.03253 R11 2.02957 -0.00024 -0.00007 -0.00046 -0.00053 2.02905 R12 2.03825 0.00005 -0.00017 0.00055 0.00037 2.03862 R13 2.51104 -0.00277 -0.00133 -0.00102 -0.00235 2.50869 R14 2.03260 -0.00008 -0.00010 0.00003 -0.00007 2.03253 R15 2.02957 -0.00024 -0.00007 -0.00046 -0.00053 2.02905 A1 1.91154 0.00005 -0.00012 0.00118 0.00107 1.91261 A2 1.89054 0.00037 0.00002 0.00236 0.00239 1.89292 A3 1.95983 -0.00022 -0.00092 0.00161 0.00069 1.96052 A4 1.86821 -0.00019 0.00065 -0.00374 -0.00308 1.86513 A5 1.91652 0.00019 0.00016 0.00120 0.00136 1.91789 A6 1.91478 -0.00020 0.00026 -0.00288 -0.00262 1.91216 A7 1.91154 0.00005 -0.00012 0.00118 0.00107 1.91261 A8 1.89054 0.00037 0.00002 0.00236 0.00239 1.89292 A9 1.95983 -0.00022 -0.00092 0.00161 0.00069 1.96052 A10 1.86821 -0.00019 0.00065 -0.00374 -0.00308 1.86513 A11 1.91652 0.00019 0.00016 0.00120 0.00136 1.91789 A12 1.91478 -0.00020 0.00026 -0.00288 -0.00262 1.91216 A13 2.01454 0.00081 0.00008 0.00441 0.00449 2.01903 A14 2.18769 -0.00025 -0.00052 0.00013 -0.00039 2.18729 A15 2.08093 -0.00056 0.00044 -0.00452 -0.00409 2.07685 A16 2.12713 -0.00012 -0.00005 -0.00059 -0.00064 2.12649 A17 2.12816 -0.00045 -0.00007 -0.00253 -0.00259 2.12557 A18 2.02789 0.00057 0.00012 0.00312 0.00323 2.03112 A19 2.01454 0.00081 0.00008 0.00441 0.00449 2.01903 A20 2.18769 -0.00025 -0.00052 0.00013 -0.00039 2.18729 A21 2.08093 -0.00056 0.00044 -0.00452 -0.00409 2.07685 A22 2.12713 -0.00012 -0.00005 -0.00059 -0.00064 2.12649 A23 2.12816 -0.00045 -0.00007 -0.00253 -0.00259 2.12557 A24 2.02789 0.00057 0.00012 0.00312 0.00323 2.03112 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.10970 0.00000 0.00073 -0.00249 -0.00176 -1.11146 D3 1.00755 -0.00013 0.00049 -0.00346 -0.00297 1.00457 D4 1.10970 0.00000 -0.00073 0.00249 0.00176 1.11146 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02435 -0.00014 -0.00024 -0.00098 -0.00121 -1.02556 D7 -1.00755 0.00013 -0.00049 0.00346 0.00297 -1.00457 D8 1.02435 0.00014 0.00024 0.00098 0.00121 1.02556 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.10484 -0.00007 0.00097 -0.01982 -0.01885 1.08599 D11 -2.02946 -0.00009 0.00157 -0.02248 -0.02091 -2.05037 D12 -3.04712 -0.00002 0.00032 -0.01636 -0.01604 -3.06316 D13 0.10176 -0.00004 0.00092 -0.01902 -0.01810 0.08366 D14 -0.99845 -0.00026 0.00136 -0.02190 -0.02053 -1.01898 D15 2.15043 -0.00028 0.00197 -0.02455 -0.02259 2.12784 D16 -1.10484 0.00007 -0.00097 0.01982 0.01885 -1.08599 D17 2.02946 0.00009 -0.00157 0.02248 0.02091 2.05037 D18 3.04712 0.00002 -0.00032 0.01636 0.01604 3.06316 D19 -0.10176 0.00004 -0.00092 0.01902 0.01810 -0.08366 D20 0.99845 0.00026 -0.00136 0.02190 0.02053 1.01898 D21 -2.15043 0.00028 -0.00197 0.02455 0.02259 -2.12784 D22 -0.01458 0.00017 -0.00025 0.00577 0.00552 -0.00906 D23 3.13043 0.00016 -0.00025 0.00564 0.00538 3.13582 D24 3.13455 0.00014 0.00038 0.00299 0.00336 3.13792 D25 -0.00362 0.00014 0.00038 0.00285 0.00323 -0.00039 D26 0.01458 -0.00017 0.00025 -0.00577 -0.00552 0.00906 D27 -3.13043 -0.00016 0.00025 -0.00564 -0.00538 -3.13582 D28 -3.13455 -0.00014 -0.00038 -0.00299 -0.00336 -3.13792 D29 0.00362 -0.00014 -0.00038 -0.00285 -0.00323 0.00039 Item Value Threshold Converged? Maximum Force 0.002766 0.000015 NO RMS Force 0.000606 0.000010 NO Maximum Displacement 0.031602 0.000060 NO RMS Displacement 0.010254 0.000040 NO Predicted change in Energy=-4.715641D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.553218 -0.174817 0.509386 2 6 0 -0.553218 0.174817 -0.509386 3 1 0 0.658025 -1.253615 0.577066 4 1 0 0.240480 0.173726 1.490160 5 1 0 -0.658025 1.253615 -0.577066 6 1 0 -0.240480 -0.173726 -1.490160 7 6 0 1.875311 0.446119 0.152489 8 1 0 1.895659 1.524567 0.134483 9 6 0 2.984069 -0.223361 -0.138745 10 1 0 3.016208 -1.298424 -0.131453 11 1 0 3.898475 0.279473 -0.391539 12 6 0 -1.875311 -0.446119 -0.152489 13 1 0 -1.895659 -1.524567 -0.134483 14 6 0 -2.984069 0.223361 0.138745 15 1 0 -3.016208 1.298424 0.131453 16 1 0 -3.898475 -0.279473 0.391539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544132 0.000000 3 H 1.085988 2.165157 0.000000 4 H 1.086833 2.151312 1.745104 0.000000 5 H 2.165157 1.085988 3.057811 2.499379 0.000000 6 H 2.151312 1.086833 2.499379 3.038808 1.745104 7 C 1.503617 2.531687 2.133342 2.129843 2.757188 8 H 2.197863 2.869389 3.073421 2.530266 2.664773 9 C 2.516240 3.578871 2.642781 3.215320 3.954545 10 H 2.781993 3.879958 2.462729 3.535748 4.495715 11 H 3.494108 4.454483 3.713364 4.114961 4.663160 12 C 2.531687 1.503617 2.757188 2.749377 2.133342 13 H 2.869389 2.197863 2.664773 3.175965 3.073421 14 C 3.578871 2.516240 3.954545 3.496642 2.642781 15 H 3.879958 2.781993 4.495715 3.703653 2.462729 16 H 4.454483 3.494108 4.663160 4.306194 3.713364 6 7 8 9 10 6 H 0.000000 7 C 2.749377 0.000000 8 H 3.175965 1.078790 0.000000 9 C 3.496642 1.327541 2.077147 0.000000 10 H 3.703653 2.103735 3.048873 1.075568 0.000000 11 H 4.306194 2.101650 2.416243 1.073726 1.826417 12 C 2.129843 3.867332 4.264524 4.864502 4.965261 13 H 2.530266 4.264524 4.872746 5.050237 4.917070 14 C 3.215320 4.864502 5.050237 5.991262 6.196140 15 H 3.535748 4.965261 4.917070 6.196140 6.572882 16 H 4.114961 5.824108 6.073930 6.903170 7.008896 11 12 13 14 15 11 H 0.000000 12 C 5.824108 0.000000 13 H 6.073930 1.078790 0.000000 14 C 6.903170 1.327541 2.077147 0.000000 15 H 7.008896 2.103735 3.048873 1.075568 0.000000 16 H 7.856085 2.101650 2.416243 1.073726 1.826417 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 0.553218 -0.174817 0.509386 2 6 0 -0.553218 0.174817 -0.509386 3 1 0 0.658025 -1.253615 0.577066 4 1 0 0.240480 0.173726 1.490160 5 1 0 -0.658025 1.253615 -0.577066 6 1 0 -0.240480 -0.173726 -1.490160 7 6 0 1.875311 0.446119 0.152489 8 1 0 1.895659 1.524567 0.134483 9 6 0 2.984069 -0.223361 -0.138745 10 1 0 3.016208 -1.298424 -0.131453 11 1 0 3.898475 0.279473 -0.391539 12 6 0 -1.875311 -0.446119 -0.152489 13 1 0 -1.895659 -1.524567 -0.134483 14 6 0 -2.984069 0.223361 0.138745 15 1 0 -3.016208 1.298424 0.131453 16 1 0 -3.898475 -0.279473 0.391539 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3332819 1.3461175 1.3269591 Standard basis: 6-31+G (6D, 7F) There are 49 symmetry adapted basis functions of AG symmetry. There are 49 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. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.5211167318 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 49 49 NBsUse= 98 1.00D-06 NBFU= 49 49 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. 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=12616990. SCF Done: E(RHF) = -232.903184148 A.U. after 11 cycles Convg = 0.3575D-08 -V/T = 1.9989 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 -0.000200108 0.000142019 -0.000324033 2 6 0.000200108 -0.000142019 0.000324033 3 1 0.000052045 -0.000014247 -0.000050940 4 1 0.000003946 -0.000082592 0.000216887 5 1 -0.000052045 0.000014247 0.000050940 6 1 -0.000003946 0.000082592 -0.000216887 7 6 0.000759050 -0.000385419 -0.000160398 8 1 -0.000030778 -0.000058448 -0.000180495 9 6 -0.000449338 0.000251800 0.000293334 10 1 -0.000056643 0.000079924 -0.000037652 11 1 -0.000058154 0.000054272 0.000046162 12 6 -0.000759050 0.000385419 0.000160398 13 1 0.000030778 0.000058448 0.000180495 14 6 0.000449338 -0.000251800 -0.000293334 15 1 0.000056643 -0.000079924 0.000037652 16 1 0.000058154 -0.000054272 -0.000046162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759050 RMS 0.000240034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000732040 RMS 0.000145519 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.05D-05 DEPred=-4.72D-05 R= 1.28D+00 SS= 1.41D+00 RLast= 7.10D-02 DXNew= 5.0454D-01 2.1315D-01 Trust test= 1.28D+00 RLast= 7.10D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00385 0.00648 0.01705 0.01705 Eigenvalues --- 0.03173 0.03198 0.03198 0.03202 0.04069 Eigenvalues --- 0.04120 0.05271 0.05397 0.09110 0.09284 Eigenvalues --- 0.12802 0.12995 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16402 0.21945 0.21958 Eigenvalues --- 0.22000 0.22356 0.27605 0.31462 0.33320 Eigenvalues --- 0.35118 0.35331 0.35425 0.35608 0.36367 Eigenvalues --- 0.36409 0.36648 0.36683 0.36807 0.36873 Eigenvalues --- 0.62901 0.72769 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.70069408D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42810 -0.42810 Iteration 1 RMS(Cart)= 0.01351397 RMS(Int)= 0.00006327 Iteration 2 RMS(Cart)= 0.00008856 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 ClnCor: largest displacement from symmetrization is 9.73D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91799 -0.00011 -0.00253 0.00022 -0.00232 2.91567 R2 2.05222 0.00002 0.00049 -0.00013 0.00036 2.05258 R3 2.05382 0.00017 0.00058 0.00044 0.00102 2.05484 R4 2.84142 0.00013 -0.00156 0.00111 -0.00045 2.84098 R5 2.05222 0.00002 0.00049 -0.00013 0.00036 2.05258 R6 2.05382 0.00017 0.00058 0.00044 0.00102 2.05484 R7 2.84142 0.00013 -0.00156 0.00111 -0.00045 2.84098 R8 2.03862 -0.00006 0.00016 -0.00017 -0.00001 2.03861 R9 2.50869 -0.00073 -0.00101 -0.00013 -0.00113 2.50755 R10 2.03253 -0.00008 -0.00003 -0.00023 -0.00026 2.03227 R11 2.02905 -0.00003 -0.00023 0.00003 -0.00020 2.02885 R12 2.03862 -0.00006 0.00016 -0.00017 -0.00001 2.03861 R13 2.50869 -0.00073 -0.00101 -0.00013 -0.00113 2.50755 R14 2.03253 -0.00008 -0.00003 -0.00023 -0.00026 2.03227 R15 2.02905 -0.00003 -0.00023 0.00003 -0.00020 2.02885 A1 1.91261 0.00002 0.00046 0.00013 0.00058 1.91320 A2 1.89292 -0.00002 0.00102 -0.00012 0.00090 1.89383 A3 1.96052 0.00014 0.00030 0.00173 0.00202 1.96254 A4 1.86513 -0.00001 -0.00132 -0.00068 -0.00200 1.86313 A5 1.91789 -0.00011 0.00058 -0.00182 -0.00123 1.91665 A6 1.91216 -0.00002 -0.00112 0.00066 -0.00046 1.91170 A7 1.91261 0.00002 0.00046 0.00013 0.00058 1.91320 A8 1.89292 -0.00002 0.00102 -0.00012 0.00090 1.89383 A9 1.96052 0.00014 0.00030 0.00173 0.00202 1.96254 A10 1.86513 -0.00001 -0.00132 -0.00068 -0.00200 1.86313 A11 1.91789 -0.00011 0.00058 -0.00182 -0.00123 1.91665 A12 1.91216 -0.00002 -0.00112 0.00066 -0.00046 1.91170 A13 2.01903 -0.00002 0.00192 -0.00110 0.00082 2.01986 A14 2.18729 0.00007 -0.00017 0.00095 0.00078 2.18807 A15 2.07685 -0.00005 -0.00175 0.00015 -0.00160 2.07525 A16 2.12649 0.00000 -0.00027 0.00014 -0.00013 2.12636 A17 2.12557 -0.00008 -0.00111 -0.00010 -0.00121 2.12436 A18 2.03112 0.00008 0.00138 -0.00004 0.00134 2.03246 A19 2.01903 -0.00002 0.00192 -0.00110 0.00082 2.01986 A20 2.18729 0.00007 -0.00017 0.00095 0.00078 2.18807 A21 2.07685 -0.00005 -0.00175 0.00015 -0.00160 2.07525 A22 2.12649 0.00000 -0.00027 0.00014 -0.00013 2.12636 A23 2.12557 -0.00008 -0.00111 -0.00010 -0.00121 2.12436 A24 2.03112 0.00008 0.00138 -0.00004 0.00134 2.03246 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11146 -0.00002 -0.00075 -0.00081 -0.00156 -1.11302 D3 1.00457 0.00003 -0.00127 0.00105 -0.00022 1.00435 D4 1.11146 0.00002 0.00075 0.00081 0.00156 1.11302 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02556 0.00005 -0.00052 0.00186 0.00134 -1.02422 D7 -1.00457 -0.00003 0.00127 -0.00105 0.00022 -1.00435 D8 1.02556 -0.00005 0.00052 -0.00186 -0.00134 1.02422 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.08599 -0.00009 -0.00807 -0.01605 -0.02412 1.06187 D11 -2.05037 -0.00009 -0.00895 -0.01626 -0.02521 -2.07558 D12 -3.06316 -0.00004 -0.00687 -0.01600 -0.02286 -3.08603 D13 0.08366 -0.00005 -0.00775 -0.01620 -0.02395 0.05971 D14 -1.01898 -0.00014 -0.00879 -0.01749 -0.02628 -1.04525 D15 2.12784 -0.00014 -0.00967 -0.01769 -0.02736 2.10048 D16 -1.08599 0.00009 0.00807 0.01605 0.02412 -1.06187 D17 2.05037 0.00009 0.00895 0.01626 0.02521 2.07558 D18 3.06316 0.00004 0.00687 0.01600 0.02286 3.08603 D19 -0.08366 0.00005 0.00775 0.01620 0.02395 -0.05971 D20 1.01898 0.00014 0.00879 0.01749 0.02628 1.04525 D21 -2.12784 0.00014 0.00967 0.01769 0.02736 -2.10048 D22 -0.00906 0.00004 0.00236 0.00104 0.00340 -0.00566 D23 3.13582 0.00003 0.00230 0.00030 0.00260 3.13842 D24 3.13792 0.00004 0.00144 0.00084 0.00228 3.14019 D25 -0.00039 0.00002 0.00138 0.00009 0.00148 0.00109 D26 0.00906 -0.00004 -0.00236 -0.00104 -0.00340 0.00566 D27 -3.13582 -0.00003 -0.00230 -0.00030 -0.00260 -3.13842 D28 -3.13792 -0.00004 -0.00144 -0.00084 -0.00228 -3.14019 D29 0.00039 -0.00002 -0.00138 -0.00009 -0.00148 -0.00109 Item Value Threshold Converged? Maximum Force 0.000732 0.000015 NO RMS Force 0.000146 0.000010 NO Maximum Displacement 0.037802 0.000060 NO RMS Displacement 0.013506 0.000040 NO Predicted change in Energy=-1.621346D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.556539 -0.179781 0.503073 2 6 0 -0.556539 0.179781 -0.503073 3 1 0 0.661669 -1.259349 0.560203 4 1 0 0.251496 0.158061 1.490593 5 1 0 -0.661669 1.259349 -0.560203 6 1 0 -0.251496 -0.158061 -1.490593 7 6 0 1.877248 0.442634 0.144633 8 1 0 1.894019 1.520868 0.114480 9 6 0 2.990259 -0.224134 -0.133574 10 1 0 3.027003 -1.298799 -0.116324 11 1 0 3.903092 0.281601 -0.385826 12 6 0 -1.877248 -0.442634 -0.144633 13 1 0 -1.894019 -1.520868 -0.114480 14 6 0 -2.990259 0.224134 0.133574 15 1 0 -3.027003 1.298799 0.116324 16 1 0 -3.903092 -0.281601 0.385826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542906 0.000000 3 H 1.086178 2.164644 0.000000 4 H 1.087375 2.151301 1.744397 0.000000 5 H 2.164644 1.086178 3.057838 2.500494 0.000000 6 H 2.151301 1.087375 2.500494 3.039803 1.744397 7 C 1.503380 2.532180 2.132388 2.129709 2.758608 8 H 2.198196 2.860965 3.073591 2.539451 2.656150 9 C 2.516004 3.588795 2.641084 3.206994 3.964759 10 H 2.781914 3.895837 2.460498 3.522508 4.510815 11 H 3.493197 4.462334 3.711646 4.107354 4.671557 12 C 2.532180 1.503380 2.758608 2.750700 2.132388 13 H 2.860965 2.198196 2.656150 3.162008 3.073591 14 C 3.588795 2.516004 3.964759 3.514945 2.641084 15 H 3.895837 2.781914 4.510815 3.733424 2.460498 16 H 4.462334 3.493197 4.671557 4.321390 3.711646 6 7 8 9 10 6 H 0.000000 7 C 2.750700 0.000000 8 H 3.162008 1.078786 0.000000 9 C 3.514945 1.326940 2.075646 0.000000 10 H 3.733424 2.103003 3.047531 1.075431 0.000000 11 H 4.321390 2.100324 2.412978 1.073621 1.826971 12 C 2.129709 3.868284 4.259687 4.872421 4.978504 13 H 2.539451 4.259687 4.863519 5.053519 4.926031 14 C 3.206994 4.872421 5.053519 6.003241 6.212022 15 H 3.522508 4.978504 4.926031 6.212022 6.591861 16 H 4.107354 5.830525 6.076925 6.913129 7.022326 11 12 13 14 15 11 H 0.000000 12 C 5.830525 0.000000 13 H 6.076925 1.078786 0.000000 14 C 6.913129 1.326940 2.075646 0.000000 15 H 7.022326 2.103003 3.047531 1.075431 0.000000 16 H 7.864422 2.100324 2.412978 1.073621 1.826971 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 0.556539 -0.179781 0.503073 2 6 0 -0.556539 0.179781 -0.503073 3 1 0 0.661669 -1.259349 0.560203 4 1 0 0.251496 0.158061 1.490593 5 1 0 -0.661669 1.259349 -0.560203 6 1 0 -0.251496 -0.158061 -1.490593 7 6 0 1.877248 0.442634 0.144633 8 1 0 1.894019 1.520868 0.114480 9 6 0 2.990259 -0.224134 -0.133574 10 1 0 3.027003 -1.298799 -0.116324 11 1 0 3.903092 0.281601 -0.385826 12 6 0 -1.877248 -0.442634 -0.144633 13 1 0 -1.894019 -1.520868 -0.114480 14 6 0 -2.990259 0.224134 0.133574 15 1 0 -3.027003 1.298799 0.116324 16 1 0 -3.903092 -0.281601 0.385826 --------------------------------------------------------------------- Rotational constants (GHZ): 16.5090062 1.3424355 1.3222159 Standard basis: 6-31+G (6D, 7F) There are 49 symmetry adapted basis functions of AG symmetry. There are 49 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. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.4807321519 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 49 49 NBsUse= 98 1.00D-06 NBFU= 49 49 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. 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=12616990. SCF Done: E(RHF) = -232.903203821 A.U. after 11 cycles Convg = 0.4101D-08 -V/T = 1.9988 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 -0.000143507 -0.000277150 0.000447647 2 6 0.000143507 0.000277150 -0.000447647 3 1 -0.000002123 0.000039619 -0.000112911 4 1 0.000026350 0.000014868 -0.000089255 5 1 0.000002123 -0.000039619 0.000112911 6 1 -0.000026350 -0.000014868 0.000089255 7 6 0.000236960 0.000251796 -0.000182813 8 1 -0.000174139 -0.000006666 0.000004118 9 6 -0.000055576 -0.000090363 0.000069050 10 1 0.000078462 -0.000005029 -0.000016730 11 1 0.000072526 -0.000063202 -0.000005607 12 6 -0.000236960 -0.000251796 0.000182813 13 1 0.000174139 0.000006666 -0.000004118 14 6 0.000055576 0.000090363 -0.000069050 15 1 -0.000078462 0.000005029 0.000016730 16 1 -0.000072526 0.000063202 0.000005607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447647 RMS 0.000149461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000206301 RMS 0.000077127 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.97D-05 DEPred=-1.62D-05 R= 1.21D+00 SS= 1.41D+00 RLast= 8.73D-02 DXNew= 5.0454D-01 2.6176D-01 Trust test= 1.21D+00 RLast= 8.73D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00255 0.00648 0.01703 0.01703 Eigenvalues --- 0.03186 0.03198 0.03198 0.03202 0.04053 Eigenvalues --- 0.04105 0.05389 0.05525 0.09277 0.09309 Eigenvalues --- 0.12817 0.13027 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.17973 0.21943 0.21980 Eigenvalues --- 0.22000 0.23025 0.27766 0.31462 0.33838 Eigenvalues --- 0.35331 0.35414 0.35425 0.35906 0.36367 Eigenvalues --- 0.36419 0.36648 0.36683 0.36807 0.37001 Eigenvalues --- 0.62901 0.75955 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-9.98431622D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36581 -0.45252 0.08671 Iteration 1 RMS(Cart)= 0.00691477 RMS(Int)= 0.00001685 Iteration 2 RMS(Cart)= 0.00002392 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 ClnCor: largest displacement from symmetrization is 2.69D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91567 0.00013 -0.00033 -0.00010 -0.00043 2.91524 R2 2.05258 -0.00005 0.00003 -0.00001 0.00002 2.05260 R3 2.05484 -0.00008 0.00026 -0.00028 -0.00002 2.05482 R4 2.84098 0.00021 0.00015 0.00017 0.00032 2.84130 R5 2.05258 -0.00005 0.00003 -0.00001 0.00002 2.05260 R6 2.05484 -0.00008 0.00026 -0.00028 -0.00002 2.05482 R7 2.84098 0.00021 0.00015 0.00017 0.00032 2.84130 R8 2.03861 -0.00001 -0.00003 0.00007 0.00003 2.03864 R9 2.50755 0.00015 -0.00021 0.00027 0.00006 2.50762 R10 2.03227 0.00001 -0.00009 0.00009 0.00000 2.03227 R11 2.02885 0.00003 -0.00003 0.00007 0.00004 2.02889 R12 2.03861 -0.00001 -0.00003 0.00007 0.00003 2.03864 R13 2.50755 0.00015 -0.00021 0.00027 0.00006 2.50762 R14 2.03227 0.00001 -0.00009 0.00009 0.00000 2.03227 R15 2.02885 0.00003 -0.00003 0.00007 0.00004 2.02889 A1 1.91320 0.00001 0.00012 -0.00002 0.00010 1.91330 A2 1.89383 0.00001 0.00012 0.00011 0.00023 1.89406 A3 1.96254 -0.00011 0.00068 -0.00117 -0.00049 1.96205 A4 1.86313 0.00003 -0.00046 0.00094 0.00047 1.86360 A5 1.91665 0.00003 -0.00057 0.00063 0.00006 1.91671 A6 1.91170 0.00003 0.00006 -0.00038 -0.00033 1.91138 A7 1.91320 0.00001 0.00012 -0.00002 0.00010 1.91330 A8 1.89383 0.00001 0.00012 0.00011 0.00023 1.89406 A9 1.96254 -0.00011 0.00068 -0.00117 -0.00049 1.96205 A10 1.86313 0.00003 -0.00046 0.00094 0.00047 1.86360 A11 1.91665 0.00003 -0.00057 0.00063 0.00006 1.91671 A12 1.91170 0.00003 0.00006 -0.00038 -0.00033 1.91138 A13 2.01986 -0.00014 -0.00009 -0.00051 -0.00060 2.01926 A14 2.18807 -0.00006 0.00032 -0.00058 -0.00027 2.18781 A15 2.07525 0.00020 -0.00023 0.00110 0.00087 2.07612 A16 2.12636 0.00005 0.00001 0.00030 0.00031 2.12667 A17 2.12436 0.00007 -0.00022 0.00032 0.00010 2.12447 A18 2.03246 -0.00011 0.00021 -0.00062 -0.00041 2.03205 A19 2.01986 -0.00014 -0.00009 -0.00051 -0.00060 2.01926 A20 2.18807 -0.00006 0.00032 -0.00058 -0.00027 2.18781 A21 2.07525 0.00020 -0.00023 0.00110 0.00087 2.07612 A22 2.12636 0.00005 0.00001 0.00030 0.00031 2.12667 A23 2.12436 0.00007 -0.00022 0.00032 0.00010 2.12447 A24 2.03246 -0.00011 0.00021 -0.00062 -0.00041 2.03205 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11302 0.00005 -0.00042 0.00117 0.00075 -1.11227 D3 1.00435 0.00003 0.00018 0.00001 0.00018 1.00454 D4 1.11302 -0.00005 0.00042 -0.00117 -0.00075 1.11227 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02422 -0.00002 0.00059 -0.00116 -0.00057 -1.02479 D7 -1.00435 -0.00003 -0.00018 -0.00001 -0.00018 -1.00454 D8 1.02422 0.00002 -0.00059 0.00116 0.00057 1.02479 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.06187 -0.00003 -0.00719 -0.00473 -0.01192 1.04995 D11 -2.07558 -0.00005 -0.00741 -0.00619 -0.01360 -2.08918 D12 -3.08603 -0.00007 -0.00697 -0.00511 -0.01208 -3.09811 D13 0.05971 -0.00008 -0.00719 -0.00657 -0.01376 0.04594 D14 -1.04525 0.00001 -0.00783 -0.00383 -0.01166 -1.05692 D15 2.10048 0.00000 -0.00805 -0.00530 -0.01335 2.08714 D16 -1.06187 0.00003 0.00719 0.00473 0.01192 -1.04995 D17 2.07558 0.00005 0.00741 0.00619 0.01360 2.08918 D18 3.08603 0.00007 0.00697 0.00511 0.01208 3.09811 D19 -0.05971 0.00008 0.00719 0.00657 0.01376 -0.04594 D20 1.04525 -0.00001 0.00783 0.00383 0.01166 1.05692 D21 -2.10048 0.00000 0.00805 0.00530 0.01335 -2.08714 D22 -0.00566 0.00000 0.00077 0.00083 0.00160 -0.00406 D23 3.13842 0.00002 0.00048 0.00155 0.00204 3.14046 D24 3.14019 -0.00001 0.00054 -0.00067 -0.00013 3.14007 D25 0.00109 0.00000 0.00026 0.00005 0.00031 0.00140 D26 0.00566 0.00000 -0.00077 -0.00083 -0.00160 0.00406 D27 -3.13842 -0.00002 -0.00048 -0.00155 -0.00204 -3.14046 D28 -3.14019 0.00001 -0.00054 0.00067 0.00013 -3.14007 D29 -0.00109 0.00000 -0.00026 -0.00005 -0.00031 -0.00140 Item Value Threshold Converged? Maximum Force 0.000206 0.000015 NO RMS Force 0.000077 0.000010 NO Maximum Displacement 0.018562 0.000060 NO RMS Displacement 0.006914 0.000040 NO Predicted change in Energy=-3.117458D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557971 -0.182791 0.500220 2 6 0 -0.557971 0.182791 -0.500220 3 1 0 0.662838 -1.262707 0.551134 4 1 0 0.256803 0.150334 1.490515 5 1 0 -0.662838 1.262707 -0.551134 6 1 0 -0.256803 -0.150334 -1.490515 7 6 0 1.877731 0.441150 0.140231 8 1 0 1.891203 1.519283 0.104657 9 6 0 2.993096 -0.224521 -0.131250 10 1 0 3.032606 -1.298979 -0.108180 11 1 0 3.905631 0.281901 -0.383290 12 6 0 -1.877731 -0.441150 -0.140231 13 1 0 -1.891203 -1.519283 -0.104657 14 6 0 -2.993096 0.224521 0.131250 15 1 0 -3.032606 1.298979 0.108180 16 1 0 -3.905631 -0.281901 0.383290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542679 0.000000 3 H 1.086190 2.164529 0.000000 4 H 1.087363 2.151265 1.744702 0.000000 5 H 2.164529 1.086190 3.057798 2.500289 0.000000 6 H 2.151265 1.087363 2.500289 3.039858 1.744702 7 C 1.503550 2.531713 2.132589 2.129613 2.758157 8 H 2.197962 2.854916 3.073710 2.542811 2.649343 9 C 2.516015 3.593344 2.640754 3.202801 3.969131 10 H 2.782058 3.904047 2.460043 3.515881 4.518269 11 H 3.493331 4.466233 3.711424 4.103950 4.675581 12 C 2.531713 1.503550 2.758157 2.750532 2.132589 13 H 2.854916 2.197962 2.649343 3.153748 3.073710 14 C 3.593344 2.516015 3.969131 3.523486 2.640754 15 H 3.904047 2.782058 4.518269 3.748393 2.460043 16 H 4.466233 3.493331 4.675581 4.328814 3.711424 6 7 8 9 10 6 H 0.000000 7 C 2.750532 0.000000 8 H 3.153748 1.078804 0.000000 9 C 3.523486 1.326974 2.076216 0.000000 10 H 3.748393 2.103211 3.048065 1.075431 0.000000 11 H 4.328814 2.100432 2.413944 1.073643 1.826757 12 C 2.129613 3.867895 4.255366 4.875650 4.984808 13 H 2.542811 4.255366 4.856264 5.053068 4.928737 14 C 3.202801 4.875650 5.053068 6.008747 6.219925 15 H 3.515881 4.984808 4.928737 6.219925 6.601743 16 H 4.103950 5.833452 6.076610 6.918127 7.029590 11 12 13 14 15 11 H 0.000000 12 C 5.833452 0.000000 13 H 6.076610 1.078804 0.000000 14 C 6.918127 1.326974 2.076216 0.000000 15 H 7.029590 2.103211 3.048065 1.075431 0.000000 16 H 7.869011 2.100432 2.413944 1.073643 1.826757 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 0.557971 -0.182791 0.500220 2 6 0 -0.557971 0.182791 -0.500220 3 1 0 0.662838 -1.262707 0.551134 4 1 0 0.256803 0.150334 1.490515 5 1 0 -0.662838 1.262707 -0.551134 6 1 0 -0.256803 -0.150334 -1.490515 7 6 0 1.877731 0.441150 0.140231 8 1 0 1.891203 1.519283 0.104657 9 6 0 2.993096 -0.224521 -0.131250 10 1 0 3.032606 -1.298979 -0.108180 11 1 0 3.905631 0.281901 -0.383290 12 6 0 -1.877731 -0.441150 -0.140231 13 1 0 -1.891203 -1.519283 -0.104657 14 6 0 -2.993096 0.224521 0.131250 15 1 0 -3.032606 1.298979 0.108180 16 1 0 -3.905631 -0.281901 0.383290 --------------------------------------------------------------------- Rotational constants (GHZ): 16.5867209 1.3409541 1.3201095 Standard basis: 6-31+G (6D, 7F) There are 49 symmetry adapted basis functions of AG symmetry. There are 49 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. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.4537068640 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 49 49 NBsUse= 98 1.00D-06 NBFU= 49 49 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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=12616990. SCF Done: E(RHF) = -232.903207678 A.U. after 10 cycles Convg = 0.9222D-08 -V/T = 1.9988 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 0.000001958 -0.000121219 0.000246834 2 6 -0.000001958 0.000121219 -0.000246834 3 1 0.000005586 0.000068374 -0.000051890 4 1 -0.000002045 0.000002886 -0.000059497 5 1 -0.000005586 -0.000068374 0.000051890 6 1 0.000002045 -0.000002886 0.000059497 7 6 0.000187283 0.000068253 -0.000005723 8 1 -0.000070931 -0.000030432 -0.000002844 9 6 -0.000011861 0.000016935 0.000037290 10 1 0.000024220 0.000003942 -0.000011691 11 1 0.000044594 -0.000041163 -0.000037483 12 6 -0.000187283 -0.000068253 0.000005723 13 1 0.000070931 0.000030432 0.000002844 14 6 0.000011861 -0.000016935 -0.000037290 15 1 -0.000024220 -0.000003942 0.000011691 16 1 -0.000044594 0.000041163 0.000037483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246834 RMS 0.000076363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000211603 RMS 0.000050497 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.86D-06 DEPred=-3.12D-06 R= 1.24D+00 SS= 1.41D+00 RLast= 4.44D-02 DXNew= 5.0454D-01 1.3327D-01 Trust test= 1.24D+00 RLast= 4.44D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.00230 0.00648 0.01704 0.01757 Eigenvalues --- 0.03184 0.03198 0.03198 0.03265 0.04057 Eigenvalues --- 0.04119 0.05342 0.05389 0.09208 0.09305 Eigenvalues --- 0.12814 0.13039 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16086 0.16512 0.21943 0.21986 Eigenvalues --- 0.22000 0.22814 0.28217 0.31462 0.33028 Eigenvalues --- 0.35322 0.35331 0.35425 0.35729 0.36367 Eigenvalues --- 0.36446 0.36648 0.36707 0.36807 0.36895 Eigenvalues --- 0.62901 0.76961 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.35183175D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13831 -0.02817 -0.23270 0.12256 Iteration 1 RMS(Cart)= 0.00129979 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000036 ClnCor: largest displacement from symmetrization is 9.87D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91524 0.00021 0.00041 0.00030 0.00071 2.91596 R2 2.05260 -0.00007 -0.00010 -0.00010 -0.00019 2.05241 R3 2.05482 -0.00005 -0.00006 -0.00011 -0.00017 2.05465 R4 2.84130 0.00016 0.00044 0.00009 0.00053 2.84182 R5 2.05260 -0.00007 -0.00010 -0.00010 -0.00019 2.05241 R6 2.05482 -0.00005 -0.00006 -0.00011 -0.00017 2.05465 R7 2.84130 0.00016 0.00044 0.00009 0.00053 2.84182 R8 2.03864 -0.00003 -0.00004 -0.00004 -0.00008 2.03856 R9 2.50762 0.00006 0.00017 -0.00015 0.00002 2.50764 R10 2.03227 0.00000 -0.00002 0.00002 0.00000 2.03227 R11 2.02889 0.00003 0.00005 0.00003 0.00008 2.02897 R12 2.03864 -0.00003 -0.00004 -0.00004 -0.00008 2.03856 R13 2.50762 0.00006 0.00017 -0.00015 0.00002 2.50764 R14 2.03227 0.00000 -0.00002 0.00002 0.00000 2.03227 R15 2.02889 0.00003 0.00005 0.00003 0.00008 2.02897 A1 1.91330 -0.00002 -0.00005 -0.00014 -0.00019 1.91311 A2 1.89406 -0.00003 -0.00016 0.00008 -0.00008 1.89397 A3 1.96205 0.00004 0.00007 -0.00013 -0.00006 1.96198 A4 1.86360 0.00003 0.00022 0.00023 0.00046 1.86406 A5 1.91671 -0.00002 -0.00029 0.00016 -0.00013 1.91658 A6 1.91138 0.00000 0.00022 -0.00018 0.00004 1.91142 A7 1.91330 -0.00002 -0.00005 -0.00014 -0.00019 1.91311 A8 1.89406 -0.00003 -0.00016 0.00008 -0.00008 1.89397 A9 1.96205 0.00004 0.00007 -0.00013 -0.00006 1.96198 A10 1.86360 0.00003 0.00022 0.00023 0.00046 1.86406 A11 1.91671 -0.00002 -0.00029 0.00016 -0.00013 1.91658 A12 1.91138 0.00000 0.00022 -0.00018 0.00004 1.91142 A13 2.01926 -0.00008 -0.00054 0.00006 -0.00048 2.01878 A14 2.18781 0.00002 0.00010 -0.00012 -0.00002 2.18779 A15 2.07612 0.00006 0.00045 0.00005 0.00050 2.07662 A16 2.12667 0.00000 0.00011 -0.00012 -0.00001 2.12666 A17 2.12447 0.00006 0.00020 0.00022 0.00042 2.12489 A18 2.03205 -0.00006 -0.00031 -0.00010 -0.00041 2.03164 A19 2.01926 -0.00008 -0.00054 0.00006 -0.00048 2.01878 A20 2.18781 0.00002 0.00010 -0.00012 -0.00002 2.18779 A21 2.07612 0.00006 0.00045 0.00005 0.00050 2.07662 A22 2.12667 0.00000 0.00011 -0.00012 -0.00001 2.12666 A23 2.12447 0.00006 0.00020 0.00022 0.00042 2.12489 A24 2.03205 -0.00006 -0.00031 -0.00010 -0.00041 2.03164 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11227 0.00001 0.00015 0.00025 0.00039 -1.11187 D3 1.00454 0.00002 0.00037 -0.00002 0.00035 1.00488 D4 1.11227 -0.00001 -0.00015 -0.00025 -0.00039 1.11187 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02479 0.00001 0.00022 -0.00026 -0.00005 -1.02484 D7 -1.00454 -0.00002 -0.00037 0.00002 -0.00035 -1.00488 D8 1.02479 -0.00001 -0.00022 0.00026 0.00005 1.02484 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.04995 -0.00001 -0.00199 -0.00072 -0.00272 1.04723 D11 -2.08918 0.00000 -0.00209 0.00014 -0.00196 -2.09114 D12 -3.09811 -0.00003 -0.00222 -0.00088 -0.00310 -3.10121 D13 0.04594 -0.00001 -0.00232 -0.00002 -0.00234 0.04360 D14 -1.05692 0.00000 -0.00199 -0.00061 -0.00260 -1.05951 D15 2.08714 0.00001 -0.00209 0.00025 -0.00184 2.08530 D16 -1.04995 0.00001 0.00199 0.00072 0.00272 -1.04723 D17 2.08918 0.00000 0.00209 -0.00014 0.00196 2.09114 D18 3.09811 0.00003 0.00222 0.00088 0.00310 3.10121 D19 -0.04594 0.00001 0.00232 0.00002 0.00234 -0.04360 D20 1.05692 0.00000 0.00199 0.00061 0.00260 1.05951 D21 -2.08714 -0.00001 0.00209 -0.00025 0.00184 -2.08530 D22 -0.00406 0.00000 -0.00008 -0.00002 -0.00010 -0.00416 D23 3.14046 -0.00003 -0.00009 -0.00086 -0.00095 3.13951 D24 3.14007 0.00001 -0.00018 0.00087 0.00069 3.14075 D25 0.00140 -0.00001 -0.00019 0.00003 -0.00016 0.00124 D26 0.00406 0.00000 0.00008 0.00002 0.00010 0.00416 D27 -3.14046 0.00003 0.00009 0.00086 0.00095 -3.13951 D28 -3.14007 -0.00001 0.00018 -0.00087 -0.00069 -3.14075 D29 -0.00140 0.00001 0.00019 -0.00003 0.00016 -0.00124 Item Value Threshold Converged? Maximum Force 0.000212 0.000015 NO RMS Force 0.000050 0.000010 NO Maximum Displacement 0.003302 0.000060 NO RMS Displacement 0.001300 0.000040 NO Predicted change in Energy=-4.477675D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558275 -0.183372 0.499960 2 6 0 -0.558275 0.183372 -0.499960 3 1 0 0.663132 -1.263255 0.549387 4 1 0 0.257472 0.148875 1.490562 5 1 0 -0.663132 1.263255 -0.549387 6 1 0 -0.257472 -0.148875 -1.490562 7 6 0 1.878168 0.440943 0.139942 8 1 0 1.890532 1.518998 0.102960 9 6 0 2.993908 -0.224511 -0.130586 10 1 0 3.033837 -1.298931 -0.106581 11 1 0 3.906370 0.281667 -0.383549 12 6 0 -1.878168 -0.440943 -0.139942 13 1 0 -1.890532 -1.518998 -0.102960 14 6 0 -2.993908 0.224511 0.130586 15 1 0 -3.033837 1.298931 0.106581 16 1 0 -3.906370 -0.281667 0.383549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543057 0.000000 3 H 1.086087 2.164646 0.000000 4 H 1.087272 2.151467 1.744844 0.000000 5 H 2.164646 1.086087 3.057700 2.500149 0.000000 6 H 2.151467 1.087272 2.500149 3.039888 1.744844 7 C 1.503829 2.532207 2.132662 2.129820 2.758546 8 H 2.197858 2.853780 3.073554 2.543533 2.648048 9 C 2.516265 3.594553 2.640808 3.202440 3.970237 10 H 2.782224 3.905795 2.460042 3.514997 4.519784 11 H 3.493794 4.467244 3.711570 4.104191 4.676683 12 C 2.532207 1.503829 2.758546 2.750889 2.132662 13 H 2.853780 2.197858 2.648048 3.151989 3.073554 14 C 3.594553 2.516265 3.970237 3.525156 2.640808 15 H 3.905795 2.782224 4.519784 3.751099 2.460042 16 H 4.467244 3.493794 4.676683 4.329945 3.711570 6 7 8 9 10 6 H 0.000000 7 C 2.750889 0.000000 8 H 3.151989 1.078759 0.000000 9 C 3.525156 1.326986 2.076489 0.000000 10 H 3.751099 2.103213 3.048241 1.075429 0.000000 11 H 4.329945 2.100718 2.414805 1.073682 1.826558 12 C 2.129820 3.868607 4.254817 4.876890 4.986487 13 H 2.543533 4.254817 4.854715 5.053139 4.929285 14 C 3.202440 4.876890 5.053139 6.010305 6.221803 15 H 3.514997 4.986487 4.929285 6.221803 6.603861 16 H 4.104191 5.834586 6.076611 6.919642 7.031467 11 12 13 14 15 11 H 0.000000 12 C 5.834586 0.000000 13 H 6.076611 1.078759 0.000000 14 C 6.919642 1.326986 2.076489 0.000000 15 H 7.031467 2.103213 3.048241 1.075429 0.000000 16 H 7.870495 2.100718 2.414805 1.073682 1.826558 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 0.558275 -0.183372 0.499960 2 6 0 -0.558275 0.183372 -0.499960 3 1 0 0.663132 -1.263255 0.549387 4 1 0 0.257472 0.148875 1.490562 5 1 0 -0.663132 1.263255 -0.549387 6 1 0 -0.257472 -0.148875 -1.490562 7 6 0 1.878168 0.440943 0.139942 8 1 0 1.890532 1.518998 0.102960 9 6 0 2.993908 -0.224511 -0.130586 10 1 0 3.033837 -1.298931 -0.106581 11 1 0 3.906370 0.281667 -0.383549 12 6 0 -1.878168 -0.440943 -0.139942 13 1 0 -1.890532 -1.518998 -0.102960 14 6 0 -2.993908 0.224511 0.130586 15 1 0 -3.033837 1.298931 0.106581 16 1 0 -3.906370 -0.281667 0.383549 --------------------------------------------------------------------- Rotational constants (GHZ): 16.5960252 1.3403635 1.3194473 Standard basis: 6-31+G (6D, 7F) There are 49 symmetry adapted basis functions of AG symmetry. There are 49 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. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.4300239979 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 49 49 NBsUse= 98 1.00D-06 NBFU= 49 49 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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=12616990. SCF Done: E(RHF) = -232.903208141 A.U. after 9 cycles Convg = 0.3231D-08 -V/T = 1.9988 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 0.000008369 -0.000007690 0.000030129 2 6 -0.000008369 0.000007690 -0.000030129 3 1 0.000004120 0.000007449 -0.000003050 4 1 -0.000012975 -0.000001154 -0.000003774 5 1 -0.000004120 -0.000007449 0.000003050 6 1 0.000012975 0.000001154 0.000003774 7 6 -0.000006523 -0.000006823 -0.000035939 8 1 0.000000989 -0.000000656 0.000014522 9 6 -0.000005767 0.000008825 -0.000024395 10 1 0.000004963 -0.000002754 0.000011250 11 1 0.000003566 -0.000004749 0.000012869 12 6 0.000006523 0.000006823 0.000035939 13 1 -0.000000989 0.000000656 -0.000014522 14 6 0.000005767 -0.000008825 0.000024395 15 1 -0.000004963 0.000002754 -0.000011250 16 1 -0.000003566 0.000004749 -0.000012869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035939 RMS 0.000012848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000016429 RMS 0.000006484 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.62D-07 DEPred=-4.48D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 8.93D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00228 0.00230 0.00648 0.01705 0.01871 Eigenvalues --- 0.03167 0.03198 0.03198 0.03541 0.04058 Eigenvalues --- 0.04095 0.05133 0.05390 0.09016 0.09303 Eigenvalues --- 0.12812 0.13096 0.14861 0.16000 0.16000 Eigenvalues --- 0.16000 0.16021 0.16183 0.21944 0.22000 Eigenvalues --- 0.22031 0.22861 0.28161 0.31462 0.32428 Eigenvalues --- 0.35055 0.35331 0.35425 0.35558 0.36367 Eigenvalues --- 0.36425 0.36648 0.36756 0.36807 0.36872 Eigenvalues --- 0.62901 0.74849 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.20585292D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.73062 0.33553 -0.05499 -0.04580 0.03464 Iteration 1 RMS(Cart)= 0.00011409 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000013 ClnCor: largest displacement from symmetrization is 1.02D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91596 0.00000 -0.00004 0.00009 0.00005 2.91600 R2 2.05241 -0.00001 0.00002 -0.00004 -0.00002 2.05238 R3 2.05465 0.00000 0.00001 -0.00002 -0.00001 2.05464 R4 2.84182 0.00000 0.00000 0.00002 0.00002 2.84184 R5 2.05241 -0.00001 0.00002 -0.00004 -0.00002 2.05238 R6 2.05465 0.00000 0.00001 -0.00002 -0.00001 2.05464 R7 2.84182 0.00000 0.00000 0.00002 0.00002 2.84184 R8 2.03856 0.00000 0.00001 -0.00002 -0.00001 2.03855 R9 2.50764 0.00000 0.00007 -0.00007 0.00000 2.50764 R10 2.03227 0.00000 0.00000 0.00001 0.00001 2.03227 R11 2.02897 0.00000 0.00000 0.00000 0.00000 2.02896 R12 2.03856 0.00000 0.00001 -0.00002 -0.00001 2.03855 R13 2.50764 0.00000 0.00007 -0.00007 0.00000 2.50764 R14 2.03227 0.00000 0.00000 0.00001 0.00001 2.03227 R15 2.02897 0.00000 0.00000 0.00000 0.00000 2.02896 A1 1.91311 0.00001 0.00003 -0.00004 -0.00001 1.91310 A2 1.89397 -0.00001 -0.00003 -0.00002 -0.00005 1.89392 A3 1.96198 -0.00001 -0.00002 -0.00003 -0.00004 1.96194 A4 1.86406 0.00000 -0.00001 0.00005 0.00004 1.86410 A5 1.91658 0.00000 -0.00002 -0.00002 -0.00004 1.91654 A6 1.91142 0.00001 0.00005 0.00005 0.00011 1.91152 A7 1.91311 0.00001 0.00003 -0.00004 -0.00001 1.91310 A8 1.89397 -0.00001 -0.00003 -0.00002 -0.00005 1.89392 A9 1.96198 -0.00001 -0.00002 -0.00003 -0.00004 1.96194 A10 1.86406 0.00000 -0.00001 0.00005 0.00004 1.86410 A11 1.91658 0.00000 -0.00002 -0.00002 -0.00004 1.91654 A12 1.91142 0.00001 0.00005 0.00005 0.00011 1.91152 A13 2.01878 0.00000 -0.00006 0.00003 -0.00003 2.01875 A14 2.18779 0.00000 0.00001 0.00000 0.00001 2.18780 A15 2.07662 0.00000 0.00005 -0.00003 0.00002 2.07664 A16 2.12666 0.00000 0.00004 -0.00005 -0.00001 2.12665 A17 2.12489 0.00000 -0.00003 0.00007 0.00004 2.12493 A18 2.03164 0.00000 -0.00001 -0.00002 -0.00003 2.03161 A19 2.01878 0.00000 -0.00006 0.00003 -0.00003 2.01875 A20 2.18779 0.00000 0.00001 0.00000 0.00001 2.18780 A21 2.07662 0.00000 0.00005 -0.00003 0.00002 2.07664 A22 2.12666 0.00000 0.00004 -0.00005 -0.00001 2.12665 A23 2.12489 0.00000 -0.00003 0.00007 0.00004 2.12493 A24 2.03164 0.00000 -0.00001 -0.00002 -0.00003 2.03161 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11187 0.00000 -0.00001 0.00003 0.00002 -1.11186 D3 1.00488 0.00001 0.00002 0.00007 0.00008 1.00497 D4 1.11187 0.00000 0.00001 -0.00003 -0.00002 1.11186 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02484 0.00001 0.00003 0.00004 0.00007 -1.02477 D7 -1.00488 -0.00001 -0.00002 -0.00007 -0.00008 -1.00497 D8 1.02484 -0.00001 -0.00003 -0.00004 -0.00007 1.02477 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.04723 0.00000 0.00033 0.00011 0.00044 1.04767 D11 -2.09114 -0.00001 0.00007 0.00001 0.00009 -2.09106 D12 -3.10121 0.00000 0.00034 0.00003 0.00037 -3.10084 D13 0.04360 -0.00001 0.00008 -0.00006 0.00002 0.04362 D14 -1.05951 0.00001 0.00035 0.00011 0.00046 -1.05906 D15 2.08530 0.00000 0.00009 0.00002 0.00011 2.08540 D16 -1.04723 0.00000 -0.00033 -0.00011 -0.00044 -1.04767 D17 2.09114 0.00001 -0.00007 -0.00001 -0.00009 2.09106 D18 3.10121 0.00000 -0.00034 -0.00003 -0.00037 3.10084 D19 -0.04360 0.00001 -0.00008 0.00006 -0.00002 -0.04362 D20 1.05951 -0.00001 -0.00035 -0.00011 -0.00046 1.05906 D21 -2.08530 0.00000 -0.00009 -0.00002 -0.00011 -2.08540 D22 -0.00416 -0.00001 -0.00002 -0.00004 -0.00006 -0.00422 D23 3.13951 0.00002 0.00023 0.00016 0.00039 3.13990 D24 3.14075 -0.00002 -0.00028 -0.00013 -0.00042 3.14033 D25 0.00124 0.00001 -0.00003 0.00006 0.00003 0.00127 D26 0.00416 0.00001 0.00002 0.00004 0.00006 0.00422 D27 -3.13951 -0.00002 -0.00023 -0.00016 -0.00039 -3.13990 D28 -3.14075 0.00002 0.00028 0.00013 0.00042 -3.14033 D29 -0.00124 -0.00001 0.00003 -0.00006 -0.00003 -0.00127 Item Value Threshold Converged? Maximum Force 0.000016 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000338 0.000060 NO RMS Displacement 0.000114 0.000040 NO Predicted change in Energy=-2.865943D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558283 -0.183325 0.499987 2 6 0 -0.558283 0.183325 -0.499987 3 1 0 0.663177 -1.263189 0.549465 4 1 0 0.257412 0.148992 1.490538 5 1 0 -0.663177 1.263189 -0.549465 6 1 0 -0.257412 -0.148992 -1.490538 7 6 0 1.878165 0.440964 0.139838 8 1 0 1.890594 1.519023 0.103139 9 6 0 2.993883 -0.224505 -0.130743 10 1 0 3.033816 -1.298926 -0.106636 11 1 0 3.906437 0.281631 -0.383457 12 6 0 -1.878165 -0.440964 -0.139838 13 1 0 -1.890594 -1.519023 -0.103139 14 6 0 -2.993883 0.224505 0.130743 15 1 0 -3.033816 1.298926 0.106636 16 1 0 -3.906437 -0.281631 0.383457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543081 0.000000 3 H 1.086074 2.164652 0.000000 4 H 1.087267 2.151448 1.744855 0.000000 5 H 2.164652 1.086074 3.057687 2.500106 0.000000 6 H 2.151448 1.087267 2.500106 3.039844 1.744855 7 C 1.503839 2.532199 2.132634 2.129901 2.758552 8 H 2.197847 2.853918 3.073510 2.543451 2.648223 9 C 2.516280 3.594517 2.640784 3.202550 3.970220 10 H 2.782233 3.905761 2.460015 3.515089 4.519766 11 H 3.493822 4.467322 3.711542 4.104246 4.676792 12 C 2.532199 1.503839 2.758552 2.750793 2.132634 13 H 2.853918 2.197847 2.648223 3.152143 3.073510 14 C 3.594517 2.516280 3.970220 3.525005 2.640784 15 H 3.905761 2.782233 4.519766 3.750962 2.460015 16 H 4.467322 3.493822 4.676792 4.329977 3.711542 6 7 8 9 10 6 H 0.000000 7 C 2.750793 0.000000 8 H 3.152143 1.078756 0.000000 9 C 3.525005 1.326985 2.076497 0.000000 10 H 3.750962 2.103210 3.048245 1.075432 0.000000 11 H 4.329977 2.100741 2.414858 1.073682 1.826542 12 C 2.129901 3.868595 4.254894 4.876862 4.986457 13 H 2.543451 4.254894 4.854859 5.053182 4.929327 14 C 3.202550 4.876862 5.053182 6.010268 6.221764 15 H 3.515089 4.986457 4.929327 6.221764 6.603823 16 H 4.104246 5.834647 6.076717 6.919688 7.031514 11 12 13 14 15 11 H 0.000000 12 C 5.834647 0.000000 13 H 6.076717 1.078756 0.000000 14 C 6.919688 1.326985 2.076497 0.000000 15 H 7.031514 2.103210 3.048245 1.075432 0.000000 16 H 7.870604 2.100741 2.414858 1.073682 1.826542 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 0.558283 -0.183325 0.499987 2 6 0 -0.558283 0.183325 -0.499987 3 1 0 0.663177 -1.263189 0.549465 4 1 0 0.257412 0.148992 1.490538 5 1 0 -0.663177 1.263189 -0.549465 6 1 0 -0.257412 -0.148992 -1.490538 7 6 0 1.878165 0.440964 0.139838 8 1 0 1.890594 1.519023 0.103139 9 6 0 2.993883 -0.224505 -0.130743 10 1 0 3.033816 -1.298926 -0.106636 11 1 0 3.906437 0.281631 -0.383457 12 6 0 -1.878165 -0.440964 -0.139838 13 1 0 -1.890594 -1.519023 -0.103139 14 6 0 -2.993883 0.224505 0.130743 15 1 0 -3.033816 1.298926 0.106636 16 1 0 -3.906437 -0.281631 0.383457 --------------------------------------------------------------------- Rotational constants (GHZ): 16.5955674 1.3403679 1.3194574 Standard basis: 6-31+G (6D, 7F) There are 49 symmetry adapted basis functions of AG symmetry. There are 49 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. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.4297337583 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 49 49 NBsUse= 98 1.00D-06 NBFU= 49 49 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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=12616990. SCF Done: E(RHF) = -232.903208161 A.U. after 7 cycles Convg = 0.7107D-08 -V/T = 1.9988 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 0.000004840 -0.000000358 -0.000004663 2 6 -0.000004840 0.000000358 0.000004663 3 1 -0.000000047 -0.000001748 0.000000231 4 1 0.000000465 0.000001252 -0.000000634 5 1 0.000000047 0.000001748 -0.000000231 6 1 -0.000000465 -0.000001252 0.000000634 7 6 -0.000005925 -0.000001019 0.000005014 8 1 0.000000595 0.000001836 -0.000002030 9 6 0.000001012 0.000001326 0.000005073 10 1 0.000000043 -0.000001762 -0.000002417 11 1 -0.000002305 -0.000000651 -0.000001983 12 6 0.000005925 0.000001019 -0.000005014 13 1 -0.000000595 -0.000001836 0.000002030 14 6 -0.000001012 -0.000001326 -0.000005073 15 1 -0.000000043 0.000001762 0.000002417 16 1 0.000002305 0.000000651 0.000001983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005925 RMS 0.000002637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000006763 RMS 0.000001700 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.07D-08 DEPred=-2.87D-08 R= 7.23D-01 Trust test= 7.23D-01 RLast= 1.36D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00234 0.00648 0.01705 0.01987 Eigenvalues --- 0.03174 0.03198 0.03198 0.04059 0.04067 Eigenvalues --- 0.04742 0.05107 0.05390 0.09078 0.09302 Eigenvalues --- 0.12812 0.13303 0.14981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16024 0.16225 0.21944 0.22000 Eigenvalues --- 0.22237 0.22892 0.28289 0.31462 0.32959 Eigenvalues --- 0.35016 0.35331 0.35425 0.35745 0.36367 Eigenvalues --- 0.36492 0.36648 0.36785 0.36807 0.36968 Eigenvalues --- 0.62901 0.73871 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.82540167D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.83610 0.15093 0.01608 -0.00648 0.00337 Iteration 1 RMS(Cart)= 0.00003513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.43D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91600 0.00000 -0.00001 0.00000 -0.00001 2.91600 R2 2.05238 0.00000 0.00001 0.00000 0.00000 2.05239 R3 2.05464 0.00000 0.00000 0.00000 0.00000 2.05464 R4 2.84184 -0.00001 -0.00001 -0.00001 -0.00002 2.84182 R5 2.05238 0.00000 0.00001 0.00000 0.00000 2.05239 R6 2.05464 0.00000 0.00000 0.00000 0.00000 2.05464 R7 2.84184 -0.00001 -0.00001 -0.00001 -0.00002 2.84182 R8 2.03855 0.00000 0.00000 0.00000 0.00000 2.03856 R9 2.50764 0.00000 0.00000 0.00000 0.00000 2.50764 R10 2.03227 0.00000 0.00000 0.00000 0.00000 2.03228 R11 2.02896 0.00000 0.00000 0.00000 0.00000 2.02896 R12 2.03855 0.00000 0.00000 0.00000 0.00000 2.03856 R13 2.50764 0.00000 0.00000 0.00000 0.00000 2.50764 R14 2.03227 0.00000 0.00000 0.00000 0.00000 2.03228 R15 2.02896 0.00000 0.00000 0.00000 0.00000 2.02896 A1 1.91310 0.00000 0.00000 0.00000 0.00001 1.91311 A2 1.89392 0.00000 0.00001 -0.00002 -0.00001 1.89391 A3 1.96194 0.00000 0.00000 0.00000 0.00000 1.96194 A4 1.86410 0.00000 0.00000 0.00001 0.00000 1.86411 A5 1.91654 0.00000 0.00001 -0.00001 0.00001 1.91655 A6 1.91152 0.00000 -0.00002 0.00001 0.00000 1.91152 A7 1.91310 0.00000 0.00000 0.00000 0.00001 1.91311 A8 1.89392 0.00000 0.00001 -0.00002 -0.00001 1.89391 A9 1.96194 0.00000 0.00000 0.00000 0.00000 1.96194 A10 1.86410 0.00000 0.00000 0.00001 0.00000 1.86411 A11 1.91654 0.00000 0.00001 -0.00001 0.00001 1.91655 A12 1.91152 0.00000 -0.00002 0.00001 0.00000 1.91152 A13 2.01875 0.00000 0.00001 0.00000 0.00001 2.01876 A14 2.18780 0.00000 0.00000 0.00000 -0.00001 2.18779 A15 2.07664 0.00000 0.00000 0.00000 0.00000 2.07663 A16 2.12665 0.00000 0.00000 0.00000 0.00001 2.12665 A17 2.12493 0.00000 -0.00001 0.00000 0.00000 2.12492 A18 2.03161 0.00000 0.00000 -0.00001 0.00000 2.03161 A19 2.01875 0.00000 0.00001 0.00000 0.00001 2.01876 A20 2.18780 0.00000 0.00000 0.00000 -0.00001 2.18779 A21 2.07664 0.00000 0.00000 0.00000 0.00000 2.07663 A22 2.12665 0.00000 0.00000 0.00000 0.00001 2.12665 A23 2.12493 0.00000 -0.00001 0.00000 0.00000 2.12492 A24 2.03161 0.00000 0.00000 -0.00001 0.00000 2.03161 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11186 0.00000 0.00000 0.00000 0.00000 -1.11185 D3 1.00497 0.00000 -0.00002 0.00001 -0.00001 1.00496 D4 1.11186 0.00000 0.00000 0.00000 0.00000 1.11185 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02477 0.00000 -0.00002 0.00000 -0.00001 -1.02478 D7 -1.00497 0.00000 0.00002 -0.00001 0.00001 -1.00496 D8 1.02477 0.00000 0.00002 0.00000 0.00001 1.02478 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.04767 0.00000 0.00001 0.00000 0.00000 1.04767 D11 -2.09106 0.00000 0.00005 -0.00001 0.00005 -2.09101 D12 -3.10084 0.00000 0.00002 -0.00001 0.00001 -3.10083 D13 0.04362 0.00000 0.00007 -0.00001 0.00006 0.04368 D14 -1.05906 0.00000 0.00001 0.00001 0.00002 -1.05904 D15 2.08540 0.00000 0.00006 0.00001 0.00006 2.08547 D16 -1.04767 0.00000 -0.00001 0.00000 0.00000 -1.04767 D17 2.09106 0.00000 -0.00005 0.00001 -0.00005 2.09101 D18 3.10084 0.00000 -0.00002 0.00001 -0.00001 3.10083 D19 -0.04362 0.00000 -0.00007 0.00001 -0.00006 -0.04368 D20 1.05906 0.00000 -0.00001 -0.00001 -0.00002 1.05904 D21 -2.08540 0.00000 -0.00006 -0.00001 -0.00006 -2.08547 D22 -0.00422 0.00000 0.00000 0.00001 0.00002 -0.00420 D23 3.13990 0.00000 -0.00005 -0.00001 -0.00007 3.13984 D24 3.14033 0.00000 0.00005 0.00001 0.00006 3.14039 D25 0.00127 0.00000 -0.00001 -0.00001 -0.00002 0.00124 D26 0.00422 0.00000 0.00000 -0.00001 -0.00002 0.00420 D27 -3.13990 0.00000 0.00005 0.00001 0.00007 -3.13984 D28 -3.14033 0.00000 -0.00005 -0.00001 -0.00006 -3.14039 D29 -0.00127 0.00000 0.00001 0.00001 0.00002 -0.00124 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000073 0.000060 NO RMS Displacement 0.000035 0.000040 YES Predicted change in Energy=-7.702548D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558272 -0.183320 0.499999 2 6 0 -0.558272 0.183320 -0.499999 3 1 0 0.663167 -1.263185 0.549499 4 1 0 0.257377 0.149019 1.490536 5 1 0 -0.663167 1.263185 -0.549499 6 1 0 -0.257377 -0.149019 -1.490536 7 6 0 1.878148 0.440970 0.139872 8 1 0 1.890582 1.519031 0.103166 9 6 0 2.993858 -0.224505 -0.130731 10 1 0 3.033780 -1.298929 -0.106673 11 1 0 3.906398 0.281630 -0.383486 12 6 0 -1.878148 -0.440970 -0.139872 13 1 0 -1.890582 -1.519031 -0.103166 14 6 0 -2.993858 0.224505 0.130731 15 1 0 -3.033780 1.298929 0.106673 16 1 0 -3.906398 -0.281630 0.383486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543078 0.000000 3 H 1.086076 2.164656 0.000000 4 H 1.087267 2.151438 1.744860 0.000000 5 H 2.164656 1.086076 3.057695 2.500101 0.000000 6 H 2.151438 1.087267 2.500101 3.039833 1.744860 7 C 1.503829 2.532185 2.132631 2.129889 2.758542 8 H 2.197846 2.853913 3.073514 2.543440 2.648219 9 C 2.516266 3.594482 2.640774 3.202554 3.970191 10 H 2.782224 3.905714 2.460008 3.515116 4.519727 11 H 3.493805 4.467272 3.711530 4.104254 4.676744 12 C 2.532185 1.503829 2.758542 2.750779 2.132631 13 H 2.853913 2.197846 2.648219 3.152143 3.073514 14 C 3.594482 2.516266 3.970191 3.524953 2.640774 15 H 3.905714 2.782224 4.519727 3.750877 2.460008 16 H 4.467272 3.493805 4.676744 4.329901 3.711530 6 7 8 9 10 6 H 0.000000 7 C 2.750779 0.000000 8 H 3.152143 1.078758 0.000000 9 C 3.524953 1.326985 2.076497 0.000000 10 H 3.750877 2.103215 3.048250 1.075435 0.000000 11 H 4.329901 2.100736 2.414851 1.073679 1.826541 12 C 2.129889 3.868570 4.254879 4.876821 4.986404 13 H 2.543440 4.254879 4.854853 5.053149 4.929280 14 C 3.202554 4.876821 5.053149 6.010217 6.221706 15 H 3.515116 4.986404 4.929280 6.221706 6.603761 16 H 4.104254 5.834592 6.076672 6.919625 7.031445 11 12 13 14 15 11 H 0.000000 12 C 5.834592 0.000000 13 H 6.076672 1.078758 0.000000 14 C 6.919625 1.326985 2.076497 0.000000 15 H 7.031445 2.103215 3.048250 1.075435 0.000000 16 H 7.870533 2.100736 2.414851 1.073679 1.826541 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 0.558272 -0.183320 0.499999 2 6 0 -0.558272 0.183320 -0.499999 3 1 0 0.663167 -1.263185 0.549499 4 1 0 0.257377 0.149019 1.490536 5 1 0 -0.663167 1.263185 -0.549499 6 1 0 -0.257377 -0.149019 -1.490536 7 6 0 1.878148 0.440970 0.139872 8 1 0 1.890582 1.519031 0.103166 9 6 0 2.993858 -0.224505 -0.130731 10 1 0 3.033780 -1.298929 -0.106673 11 1 0 3.906398 0.281630 -0.383486 12 6 0 -1.878148 -0.440970 -0.139872 13 1 0 -1.890582 -1.519031 -0.103166 14 6 0 -2.993858 0.224505 0.130731 15 1 0 -3.033780 1.298929 0.106673 16 1 0 -3.906398 -0.281630 0.383486 --------------------------------------------------------------------- Rotational constants (GHZ): 16.5951958 1.3403892 1.3194802 Standard basis: 6-31+G (6D, 7F) There are 49 symmetry adapted basis functions of AG symmetry. There are 49 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. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.4305260569 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 49 49 NBsUse= 98 1.00D-06 NBFU= 49 49 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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=12616990. SCF Done: E(RHF) = -232.903208162 A.U. after 6 cycles Convg = 0.3854D-08 -V/T = 1.9988 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 0.000001363 0.000000322 0.000000669 2 6 -0.000001363 -0.000000322 -0.000000669 3 1 -0.000000479 0.000000006 -0.000000111 4 1 0.000000189 -0.000000127 0.000000214 5 1 0.000000479 -0.000000006 0.000000111 6 1 -0.000000189 0.000000127 -0.000000214 7 6 -0.000000651 -0.000000085 0.000000686 8 1 0.000000400 0.000000030 -0.000000205 9 6 -0.000000328 0.000000249 -0.000000496 10 1 0.000000113 0.000000043 0.000000173 11 1 0.000000225 -0.000000059 0.000000078 12 6 0.000000651 0.000000085 -0.000000686 13 1 -0.000000400 -0.000000030 0.000000205 14 6 0.000000328 -0.000000249 0.000000496 15 1 -0.000000113 -0.000000043 -0.000000173 16 1 -0.000000225 0.000000059 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001363 RMS 0.000000427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000001165 RMS 0.000000240 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -7.43D-10 DEPred=-7.70D-10 R= 9.65D-01 Trust test= 9.65D-01 RLast= 1.98D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00234 0.00648 0.01705 0.01953 Eigenvalues --- 0.03175 0.03198 0.03198 0.04059 0.04064 Eigenvalues --- 0.04950 0.05250 0.05390 0.09095 0.09302 Eigenvalues --- 0.12812 0.13422 0.14910 0.15848 0.16000 Eigenvalues --- 0.16000 0.16000 0.16307 0.21944 0.22000 Eigenvalues --- 0.22197 0.23008 0.28104 0.31462 0.33132 Eigenvalues --- 0.35013 0.35331 0.35425 0.35827 0.36367 Eigenvalues --- 0.36497 0.36648 0.36775 0.36807 0.37427 Eigenvalues --- 0.62901 0.73634 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-9.73206053D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.90464 0.08132 0.01355 0.00001 0.00047 Iteration 1 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.25D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91600 0.00000 0.00000 0.00000 0.00000 2.91600 R2 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R3 2.05464 0.00000 0.00000 0.00000 0.00000 2.05464 R4 2.84182 0.00000 0.00000 0.00000 0.00000 2.84182 R5 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R6 2.05464 0.00000 0.00000 0.00000 0.00000 2.05464 R7 2.84182 0.00000 0.00000 0.00000 0.00000 2.84182 R8 2.03856 0.00000 0.00000 0.00000 0.00000 2.03856 R9 2.50764 0.00000 0.00000 0.00000 0.00000 2.50764 R10 2.03228 0.00000 0.00000 0.00000 0.00000 2.03228 R11 2.02896 0.00000 0.00000 0.00000 0.00000 2.02896 R12 2.03856 0.00000 0.00000 0.00000 0.00000 2.03856 R13 2.50764 0.00000 0.00000 0.00000 0.00000 2.50764 R14 2.03228 0.00000 0.00000 0.00000 0.00000 2.03228 R15 2.02896 0.00000 0.00000 0.00000 0.00000 2.02896 A1 1.91311 0.00000 0.00000 0.00000 0.00000 1.91310 A2 1.89391 0.00000 0.00000 0.00000 0.00000 1.89392 A3 1.96194 0.00000 0.00000 0.00000 0.00000 1.96194 A4 1.86411 0.00000 0.00000 0.00000 0.00000 1.86411 A5 1.91655 0.00000 0.00000 0.00000 0.00000 1.91655 A6 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A7 1.91311 0.00000 0.00000 0.00000 0.00000 1.91310 A8 1.89391 0.00000 0.00000 0.00000 0.00000 1.89392 A9 1.96194 0.00000 0.00000 0.00000 0.00000 1.96194 A10 1.86411 0.00000 0.00000 0.00000 0.00000 1.86411 A11 1.91655 0.00000 0.00000 0.00000 0.00000 1.91655 A12 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A13 2.01876 0.00000 0.00000 0.00000 0.00000 2.01876 A14 2.18779 0.00000 0.00000 0.00000 0.00000 2.18779 A15 2.07663 0.00000 0.00000 0.00000 0.00000 2.07663 A16 2.12665 0.00000 0.00000 0.00000 0.00000 2.12665 A17 2.12492 0.00000 0.00000 0.00000 0.00000 2.12492 A18 2.03161 0.00000 0.00000 0.00000 0.00000 2.03161 A19 2.01876 0.00000 0.00000 0.00000 0.00000 2.01876 A20 2.18779 0.00000 0.00000 0.00000 0.00000 2.18779 A21 2.07663 0.00000 0.00000 0.00000 0.00000 2.07663 A22 2.12665 0.00000 0.00000 0.00000 0.00000 2.12665 A23 2.12492 0.00000 0.00000 0.00000 0.00000 2.12492 A24 2.03161 0.00000 0.00000 0.00000 0.00000 2.03161 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11185 0.00000 0.00000 0.00000 0.00000 -1.11185 D3 1.00496 0.00000 0.00000 0.00000 0.00000 1.00496 D4 1.11185 0.00000 0.00000 0.00000 0.00000 1.11185 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02478 0.00000 0.00000 0.00000 0.00000 -1.02478 D7 -1.00496 0.00000 0.00000 0.00000 0.00000 -1.00496 D8 1.02478 0.00000 0.00000 0.00000 0.00000 1.02478 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.04767 0.00000 0.00000 0.00000 0.00000 1.04767 D11 -2.09101 0.00000 0.00000 0.00000 0.00000 -2.09101 D12 -3.10083 0.00000 0.00000 -0.00001 0.00000 -3.10083 D13 0.04368 0.00000 0.00000 0.00000 0.00000 0.04368 D14 -1.05904 0.00000 0.00000 0.00000 0.00000 -1.05904 D15 2.08547 0.00000 0.00000 0.00000 0.00000 2.08547 D16 -1.04767 0.00000 0.00000 0.00000 0.00000 -1.04767 D17 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 D18 3.10083 0.00000 0.00000 0.00001 0.00000 3.10083 D19 -0.04368 0.00000 0.00000 0.00000 0.00000 -0.04368 D20 1.05904 0.00000 0.00000 0.00000 0.00000 1.05904 D21 -2.08547 0.00000 0.00000 0.00000 0.00000 -2.08547 D22 -0.00420 0.00000 0.00000 -0.00001 -0.00001 -0.00421 D23 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D24 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D25 0.00124 0.00000 0.00000 0.00000 0.00000 0.00125 D26 0.00420 0.00000 0.00000 0.00001 0.00001 0.00421 D27 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D28 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D29 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00125 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000004 0.000060 YES RMS Displacement 0.000002 0.000040 YES Predicted change in Energy=-1.376107D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5431 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0861 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0873 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5038 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0861 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0873 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5038 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0788 -DE/DX = 0.0 ! ! R9 R(7,9) 1.327 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0754 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0737 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0788 -DE/DX = 0.0 ! ! R13 R(12,14) 1.327 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0754 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0737 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.613 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5133 -DE/DX = 0.0 ! ! A3 A(2,1,7) 112.4107 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.8055 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.8102 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.522 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.613 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.5133 -DE/DX = 0.0 ! ! A9 A(1,2,12) 112.4107 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.8055 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.8102 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.522 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.6664 -DE/DX = 0.0 ! ! A14 A(1,7,9) 125.3511 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.9823 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.8483 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.7491 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.4025 -DE/DX = 0.0 ! ! A19 A(2,12,13) 115.6664 -DE/DX = 0.0 ! ! A20 A(2,12,14) 125.3511 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9823 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8483 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7491 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4025 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -63.7044 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 57.5799 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 63.7044 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 180.0 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -58.7157 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -57.5799 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 58.7157 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 60.027 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -119.8061 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -177.6644 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) 2.5025 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -60.6785 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 119.4884 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) -60.027 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) 119.8061 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) 177.6644 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) -2.5025 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 60.6785 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) -119.4884 -DE/DX = 0.0 ! ! D22 D(1,7,9,10) -0.2406 -DE/DX = 0.0 ! ! D23 D(1,7,9,11) 179.8993 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) 179.9313 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 0.0713 -DE/DX = 0.0 ! ! D26 D(2,12,14,15) 0.2406 -DE/DX = 0.0 ! ! D27 D(2,12,14,16) -179.8993 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9313 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.0713 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558272 -0.183320 0.499999 2 6 0 -0.558272 0.183320 -0.499999 3 1 0 0.663167 -1.263185 0.549499 4 1 0 0.257377 0.149019 1.490536 5 1 0 -0.663167 1.263185 -0.549499 6 1 0 -0.257377 -0.149019 -1.490536 7 6 0 1.878148 0.440970 0.139872 8 1 0 1.890582 1.519031 0.103166 9 6 0 2.993858 -0.224505 -0.130731 10 1 0 3.033780 -1.298929 -0.106673 11 1 0 3.906398 0.281630 -0.383486 12 6 0 -1.878148 -0.440970 -0.139872 13 1 0 -1.890582 -1.519031 -0.103166 14 6 0 -2.993858 0.224505 0.130731 15 1 0 -3.033780 1.298929 0.106673 16 1 0 -3.906398 -0.281630 0.383486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543078 0.000000 3 H 1.086076 2.164656 0.000000 4 H 1.087267 2.151438 1.744860 0.000000 5 H 2.164656 1.086076 3.057695 2.500101 0.000000 6 H 2.151438 1.087267 2.500101 3.039833 1.744860 7 C 1.503829 2.532185 2.132631 2.129889 2.758542 8 H 2.197846 2.853913 3.073514 2.543440 2.648219 9 C 2.516266 3.594482 2.640774 3.202554 3.970191 10 H 2.782224 3.905714 2.460008 3.515116 4.519727 11 H 3.493805 4.467272 3.711530 4.104254 4.676744 12 C 2.532185 1.503829 2.758542 2.750779 2.132631 13 H 2.853913 2.197846 2.648219 3.152143 3.073514 14 C 3.594482 2.516266 3.970191 3.524953 2.640774 15 H 3.905714 2.782224 4.519727 3.750877 2.460008 16 H 4.467272 3.493805 4.676744 4.329901 3.711530 6 7 8 9 10 6 H 0.000000 7 C 2.750779 0.000000 8 H 3.152143 1.078758 0.000000 9 C 3.524953 1.326985 2.076497 0.000000 10 H 3.750877 2.103215 3.048250 1.075435 0.000000 11 H 4.329901 2.100736 2.414851 1.073679 1.826541 12 C 2.129889 3.868570 4.254879 4.876821 4.986404 13 H 2.543440 4.254879 4.854853 5.053149 4.929280 14 C 3.202554 4.876821 5.053149 6.010217 6.221706 15 H 3.515116 4.986404 4.929280 6.221706 6.603761 16 H 4.104254 5.834592 6.076672 6.919625 7.031445 11 12 13 14 15 11 H 0.000000 12 C 5.834592 0.000000 13 H 6.076672 1.078758 0.000000 14 C 6.919625 1.326985 2.076497 0.000000 15 H 7.031445 2.103215 3.048250 1.075435 0.000000 16 H 7.870533 2.100736 2.414851 1.073679 1.826541 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 0.558272 -0.183320 0.499999 2 6 0 -0.558272 0.183320 -0.499999 3 1 0 0.663167 -1.263185 0.549499 4 1 0 0.257377 0.149019 1.490536 5 1 0 -0.663167 1.263185 -0.549499 6 1 0 -0.257377 -0.149019 -1.490536 7 6 0 1.878148 0.440970 0.139872 8 1 0 1.890582 1.519031 0.103166 9 6 0 2.993858 -0.224505 -0.130731 10 1 0 3.033780 -1.298929 -0.106673 11 1 0 3.906398 0.281630 -0.383486 12 6 0 -1.878148 -0.440970 -0.139872 13 1 0 -1.890582 -1.519031 -0.103166 14 6 0 -2.993858 0.224505 0.130731 15 1 0 -3.033780 1.298929 0.106673 16 1 0 -3.906398 -0.281630 0.383486 --------------------------------------------------------------------- Rotational constants (GHZ): 16.5951958 1.3403892 1.3194802 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.24328 -11.24328 -11.23292 -11.23238 -11.22723 Alpha occ. eigenvalues -- -11.22723 -1.10745 -1.06106 -0.98370 -0.87412 Alpha occ. eigenvalues -- -0.77002 -0.76064 -0.66032 -0.64218 -0.61779 Alpha occ. eigenvalues -- -0.57172 -0.57005 -0.53299 -0.50211 -0.48622 Alpha occ. eigenvalues -- -0.47223 -0.37048 -0.35467 Alpha virt. eigenvalues -- 0.07964 0.08347 0.09423 0.09789 0.10451 Alpha virt. eigenvalues -- 0.11100 0.11859 0.12106 0.13489 0.13493 Alpha virt. eigenvalues -- 0.14425 0.14860 0.17315 0.17973 0.18349 Alpha virt. eigenvalues -- 0.18972 0.19701 0.22274 0.22481 0.22630 Alpha virt. eigenvalues -- 0.25019 0.25466 0.27943 0.28114 0.29736 Alpha virt. eigenvalues -- 0.30374 0.35419 0.37185 0.37907 0.39316 Alpha virt. eigenvalues -- 0.39759 0.42049 0.43581 0.43993 0.44449 Alpha virt. eigenvalues -- 0.49279 0.51035 0.53612 0.54955 0.58653 Alpha virt. eigenvalues -- 0.61036 0.81126 0.85602 0.88113 0.89622 Alpha virt. eigenvalues -- 0.90471 0.93225 0.93615 0.97474 0.99297 Alpha virt. eigenvalues -- 1.00930 1.01579 1.07467 1.09481 1.11279 Alpha virt. eigenvalues -- 1.14166 1.20868 1.22257 1.23722 1.28157 Alpha virt. eigenvalues -- 1.28892 1.33195 1.34441 1.34600 1.36574 Alpha virt. eigenvalues -- 1.38551 1.42992 1.44729 1.46738 1.53900 Alpha virt. eigenvalues -- 1.54550 1.64396 1.65058 1.68864 1.90992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.905410 -0.072536 0.442471 0.427239 -0.062223 -0.079428 2 C -0.072536 5.905410 -0.062223 -0.079428 0.442471 0.427239 3 H 0.442471 -0.062223 0.512860 -0.029444 0.003176 -0.001819 4 H 0.427239 -0.079428 -0.029444 0.502078 -0.001819 0.003543 5 H -0.062223 0.442471 0.003176 -0.001819 0.512860 -0.029444 6 H -0.079428 0.427239 -0.001819 0.003543 -0.029444 0.502078 7 C 0.080254 -0.055264 -0.119796 -0.007465 0.010289 -0.010770 8 H 0.005047 0.008694 0.002238 -0.001425 0.000202 0.000261 9 C 0.005923 -0.001518 0.034639 -0.020752 0.008700 0.000458 10 H 0.011005 0.006825 0.000260 0.000091 -0.000009 0.000006 11 H 0.027906 0.000405 0.000223 -0.000110 0.000008 -0.000022 12 C -0.055264 0.080254 0.010289 -0.010770 -0.119796 -0.007465 13 H 0.008694 0.005047 0.000202 0.000261 0.002238 -0.001425 14 C -0.001518 0.005923 0.008700 0.000458 0.034639 -0.020752 15 H 0.006825 0.011005 -0.000009 0.000006 0.000260 0.000091 16 H 0.000405 0.027906 0.000008 -0.000022 0.000223 -0.000110 7 8 9 10 11 12 1 C 0.080254 0.005047 0.005923 0.011005 0.027906 -0.055264 2 C -0.055264 0.008694 -0.001518 0.006825 0.000405 0.080254 3 H -0.119796 0.002238 0.034639 0.000260 0.000223 0.010289 4 H -0.007465 -0.001425 -0.020752 0.000091 -0.000110 -0.010770 5 H 0.010289 0.000202 0.008700 -0.000009 0.000008 -0.119796 6 H -0.010770 0.000261 0.000458 0.000006 -0.000022 -0.007465 7 C 5.419625 0.280324 0.515853 -0.068329 -0.037261 -0.118859 8 H 0.280324 0.475386 0.025462 0.002017 -0.001077 0.007979 9 C 0.515853 0.025462 5.063393 0.404617 0.366235 0.010327 10 H -0.068329 0.002017 0.404617 0.482530 -0.019510 -0.000034 11 H -0.037261 -0.001077 0.366235 -0.019510 0.477359 0.000865 12 C -0.118859 0.007979 0.010327 -0.000034 0.000865 5.419625 13 H 0.007979 -0.000006 -0.000466 -0.000001 0.000000 0.280324 14 C 0.010327 -0.000466 0.006215 -0.000201 0.000015 0.515853 15 H -0.000034 -0.000001 -0.000201 0.000000 0.000000 -0.068329 16 H 0.000865 0.000000 0.000015 0.000000 0.000000 -0.037261 13 14 15 16 1 C 0.008694 -0.001518 0.006825 0.000405 2 C 0.005047 0.005923 0.011005 0.027906 3 H 0.000202 0.008700 -0.000009 0.000008 4 H 0.000261 0.000458 0.000006 -0.000022 5 H 0.002238 0.034639 0.000260 0.000223 6 H -0.001425 -0.020752 0.000091 -0.000110 7 C 0.007979 0.010327 -0.000034 0.000865 8 H -0.000006 -0.000466 -0.000001 0.000000 9 C -0.000466 0.006215 -0.000201 0.000015 10 H -0.000001 -0.000201 0.000000 0.000000 11 H 0.000000 0.000015 0.000000 0.000000 12 C 0.280324 0.515853 -0.068329 -0.037261 13 H 0.475386 0.025462 0.002017 -0.001077 14 C 0.025462 5.063393 0.404617 0.366235 15 H 0.002017 0.404617 0.482530 -0.019510 16 H -0.001077 0.366235 -0.019510 0.477359 Mulliken atomic charges: 1 1 C -0.650210 2 C -0.650210 3 H 0.198224 4 H 0.217561 5 H 0.198224 6 H 0.217561 7 C 0.092261 8 H 0.195366 9 C -0.418899 10 H 0.180733 11 H 0.184964 12 C 0.092261 13 H 0.195366 14 C -0.418899 15 H 0.180733 16 H 0.184964 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.234425 2 C -0.234425 7 C 0.287627 9 C -0.053202 12 C 0.287627 14 C -0.053202 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 926.0049 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= -40.2560 YY= -36.8359 ZZ= -43.1879 XY= -0.1103 XZ= -1.3978 YZ= 0.0579 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1627 YY= 3.2574 ZZ= -3.0947 XY= -0.1103 XZ= -1.3978 YZ= 0.0579 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= -1077.4736 YYYY= -101.9373 ZZZZ= -95.4968 XXXY= 4.5760 XXXZ= -37.4307 YYYX= 0.3490 YYYZ= 1.2957 ZZZX= 0.0688 ZZZY= 2.4303 XXYY= -193.0874 XXZZ= -234.1974 YYZZ= -36.0704 XXYZ= -2.2749 YYXZ= -0.7991 ZZXY= 0.4090 N-N= 2.124305260569D+02 E-N=-9.663511301928D+02 KE= 2.331718146913D+02 Symmetry AG KE= 1.181427840023D+02 Symmetry AU KE= 1.150290306890D+02 1|1|UNPC-CHWS-138|FOpt|RHF|6-31+G|C6H10|LKB110|30-Jan-2013|0||# opt=ti ght hf/6-31+g geom=connectivity int=grid=ultrafine||react_anti_opt_632 1G||0,1|C,0.5582718658,-0.1833199687,0.4999989119|C,-0.5582718658,0.18 33199687,-0.4999989119|H,0.6631672736,-1.2631847512,0.549498697|H,0.25 73768234,0.1490189925,1.490535701|H,-0.6631672736,1.2631847512,-0.5494 98697|H,-0.2573768234,-0.1490189925,-1.490535701|C,1.8781479214,0.4409 695453,0.1398723454|H,1.8905823585,1.519031041,0.1031655663|C,2.993857 6693,-0.2245046682,-0.1307311012|H,3.0337795307,-1.2989287992,-0.10667 31305|H,3.9063980834,0.2816295502,-0.3834861331|C,-1.8781479214,-0.440 9695453,-0.1398723454|H,-1.8905823585,-1.519031041,-0.1031655663|C,-2. 9938576693,0.2245046682,0.1307311012|H,-3.0337795307,1.2989287992,0.10 66731305|H,-3.9063980834,-0.2816295502,0.3834861331||Version=EM64W-G09 RevC.01|State=1-AG|HF=-232.9032082|RMSD=3.854e-009|RMSF=4.269e-007|Dip ole=0.,0.,0.|Quadrupole=-0.1209786,2.4217842,-2.3008056,-0.0820144,-1. 0392085,0.0430408|PG=CI [X(C6H10)]||@ ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES" Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 30 15:04:30 2013.