Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/yf1411/Documents/Physical/CopeRNX/Gau-1774.inp" -scrdir="/Users/yf1411/Documents/Physical/CopeRNX/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 1798. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 D.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, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 4-Feb-2014 ****************************************** %chk=app_2.chk --------------------------------- # opt rhf/3-21g geom=connectivity --------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------- APP 1,5 HEXADIENE- OPTIMIZATION ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.00017 2.80908 -0.36814 H 0.47339 2.60224 -1.30508 H -0.41944 3.77585 -0.1825 C 0.53453 0.45516 0.31624 H 0.86673 0.0273 1.23899 H 1.36438 0.54876 -0.35271 C -0.53453 -0.45516 -0.31624 H -0.86673 -0.0273 -1.23899 H -1.36438 -0.54876 0.35271 C -0.06891 1.84659 0.58342 H -0.54247 2.05343 1.52037 C 0.06891 -1.84659 -0.58342 C 0.00017 -2.80908 0.36814 H 0.41944 -3.77585 0.1825 H -0.47339 -2.60224 1.30508 H 0.54247 -2.05343 -1.52037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,10) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! R6 R(4,7) 1.54 estimate D2E/DX2 ! ! R7 R(4,10) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(7,12) 1.54 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,16) 1.07 estimate D2E/DX2 ! ! R14 R(13,14) 1.07 estimate D2E/DX2 ! ! R15 R(13,15) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,10) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,10) 120.0 estimate D2E/DX2 ! ! A4 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A5 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,10) 109.4712 estimate D2E/DX2 ! ! A7 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A8 A(6,4,10) 109.4712 estimate D2E/DX2 ! ! A9 A(7,4,10) 109.4712 estimate D2E/DX2 ! ! A10 A(4,7,8) 109.4712 estimate D2E/DX2 ! ! A11 A(4,7,9) 109.4712 estimate D2E/DX2 ! ! A12 A(4,7,12) 109.4712 estimate D2E/DX2 ! ! A13 A(8,7,9) 109.4712 estimate D2E/DX2 ! ! A14 A(8,7,12) 109.4712 estimate D2E/DX2 ! ! A15 A(9,7,12) 109.4712 estimate D2E/DX2 ! ! A16 A(1,10,4) 120.0 estimate D2E/DX2 ! ! A17 A(1,10,11) 120.0 estimate D2E/DX2 ! ! A18 A(4,10,11) 120.0 estimate D2E/DX2 ! ! A19 A(7,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(7,12,16) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,16) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,14) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A24 A(14,13,15) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,10,4) -0.0001 estimate D2E/DX2 ! ! D2 D(2,1,10,11) 179.9999 estimate D2E/DX2 ! ! D3 D(3,1,10,4) 179.9998 estimate D2E/DX2 ! ! D4 D(3,1,10,11) -0.0002 estimate D2E/DX2 ! ! D5 D(5,4,7,8) 180.0 estimate D2E/DX2 ! ! D6 D(5,4,7,9) 60.0 estimate D2E/DX2 ! ! D7 D(5,4,7,12) -60.0 estimate D2E/DX2 ! ! D8 D(6,4,7,8) -60.0 estimate D2E/DX2 ! ! D9 D(6,4,7,9) 180.0 estimate D2E/DX2 ! ! D10 D(6,4,7,12) 60.0 estimate D2E/DX2 ! ! D11 D(10,4,7,8) 60.0 estimate D2E/DX2 ! ! D12 D(10,4,7,9) -60.0 estimate D2E/DX2 ! ! D13 D(10,4,7,12) 180.0 estimate D2E/DX2 ! ! D14 D(5,4,10,1) 150.0 estimate D2E/DX2 ! ! D15 D(5,4,10,11) -30.0 estimate D2E/DX2 ! ! D16 D(6,4,10,1) 30.0 estimate D2E/DX2 ! ! D17 D(6,4,10,11) -150.0 estimate D2E/DX2 ! ! D18 D(7,4,10,1) -90.0 estimate D2E/DX2 ! ! D19 D(7,4,10,11) 90.0 estimate D2E/DX2 ! ! D20 D(4,7,12,13) 90.0 estimate D2E/DX2 ! ! D21 D(4,7,12,16) -90.0 estimate D2E/DX2 ! ! D22 D(8,7,12,13) -150.0 estimate D2E/DX2 ! ! D23 D(8,7,12,16) 30.0 estimate D2E/DX2 ! ! D24 D(9,7,12,13) -30.0 estimate D2E/DX2 ! ! D25 D(9,7,12,16) 150.0 estimate D2E/DX2 ! ! D26 D(7,12,13,14) -179.9998 estimate D2E/DX2 ! ! D27 D(7,12,13,15) 0.0001 estimate D2E/DX2 ! ! D28 D(16,12,13,14) 0.0002 estimate D2E/DX2 ! ! D29 D(16,12,13,15) -179.9999 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 -0.000167 2.809078 -0.368136 2 1 0 0.473387 2.602239 -1.305080 3 1 0 -0.419444 3.775849 -0.182496 4 6 0 0.534527 0.455164 0.316238 5 1 0 0.866734 0.027299 1.238989 6 1 0 1.364378 0.548759 -0.352707 7 6 0 -0.534527 -0.455164 -0.316238 8 1 0 -0.866734 -0.027299 -1.238989 9 1 0 -1.364378 -0.548759 0.352707 10 6 0 -0.068914 1.846592 0.583422 11 1 0 -0.542467 2.053432 1.520367 12 6 0 0.068914 -1.846592 -0.583422 13 6 0 0.000167 -2.809078 0.368136 14 1 0 0.419444 -3.775849 0.182496 15 1 0 -0.473387 -2.602239 1.305080 16 1 0 0.542467 -2.053432 -1.520367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 2.509019 2.691159 3.490808 0.000000 5 H 3.327561 3.641061 4.210285 1.070000 0.000000 6 H 2.640315 2.432624 3.691219 1.070000 1.747303 7 C 3.308098 3.367701 4.234690 1.540000 2.148263 8 H 3.091012 2.952077 3.972427 2.148263 3.024610 9 H 3.695370 4.006798 4.458876 2.148263 2.468846 10 C 1.355200 2.105120 2.105120 1.540000 2.148263 11 H 2.105120 3.052261 2.425200 2.272510 2.483995 12 C 4.661157 4.525095 5.657833 2.514810 2.732978 13 C 5.666196 5.683831 6.621218 3.308098 3.091012 14 H 6.621218 6.549488 7.606910 4.234690 3.972427 15 H 5.683831 5.898805 6.549488 3.367701 2.952077 16 H 5.026538 4.661158 6.057696 3.109057 3.471114 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.468846 1.070000 0.000000 9 H 3.024610 1.070000 1.747303 0.000000 10 C 2.148263 2.514810 2.732978 2.732978 0.000000 11 H 3.067328 3.109057 3.471114 2.968226 1.070000 12 C 2.732978 1.540000 2.148263 2.148263 3.875582 13 C 3.695370 2.509019 3.327561 2.640315 4.661157 14 H 4.458876 3.490808 4.210285 3.691219 5.657833 15 H 4.006798 2.691159 3.641061 2.432624 4.525095 16 H 2.968226 2.272510 2.483995 3.067328 4.473243 11 12 13 14 15 11 H 0.000000 12 C 4.473243 0.000000 13 C 5.026538 1.355200 0.000000 14 H 6.057696 2.105120 1.070000 0.000000 15 H 4.661158 2.105120 1.070000 1.853294 0.000000 16 H 5.223932 1.070000 2.105120 2.425200 3.052261 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 -0.000167 2.809078 -0.368136 2 1 0 0.473387 2.602239 -1.305080 3 1 0 -0.419444 3.775849 -0.182496 4 6 0 0.534527 0.455164 0.316238 5 1 0 0.866734 0.027299 1.238989 6 1 0 1.364378 0.548759 -0.352707 7 6 0 -0.534527 -0.455164 -0.316238 8 1 0 -0.866734 -0.027299 -1.238989 9 1 0 -1.364378 -0.548759 0.352707 10 6 0 -0.068914 1.846592 0.583422 11 1 0 -0.542467 2.053432 1.520367 12 6 0 0.068914 -1.846592 -0.583422 13 6 0 0.000167 -2.809078 0.368136 14 1 0 0.419444 -3.775849 0.182496 15 1 0 -0.473387 -2.602239 1.305080 16 1 0 0.542467 -2.053432 -1.520367 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9781191 1.4814249 1.4308005 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8816315809 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.00D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.682792792 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17707 -11.17680 -11.16486 -11.16464 -11.16028 Alpha occ. eigenvalues -- -11.16027 -1.09430 -1.04077 -0.96654 -0.86334 Alpha occ. eigenvalues -- -0.75795 -0.75725 -0.66595 -0.62825 -0.61003 Alpha occ. eigenvalues -- -0.56484 -0.54674 -0.52998 -0.51348 -0.48625 Alpha occ. eigenvalues -- -0.45901 -0.36317 -0.34195 Alpha virt. eigenvalues -- 0.17009 0.18826 0.27441 0.29485 0.31030 Alpha virt. eigenvalues -- 0.31812 0.34611 0.34875 0.37056 0.37865 Alpha virt. eigenvalues -- 0.38376 0.39446 0.44134 0.50076 0.51900 Alpha virt. eigenvalues -- 0.55772 0.57806 0.85271 0.91033 0.93309 Alpha virt. eigenvalues -- 0.94372 0.98482 0.99411 1.01540 1.03419 Alpha virt. eigenvalues -- 1.08391 1.08581 1.09899 1.10491 1.12680 Alpha virt. eigenvalues -- 1.18400 1.23633 1.26748 1.31466 1.32725 Alpha virt. eigenvalues -- 1.35396 1.37294 1.39440 1.39515 1.40717 Alpha virt. eigenvalues -- 1.44405 1.46502 1.62618 1.64572 1.73278 Alpha virt. eigenvalues -- 1.78491 1.82295 1.98904 2.16305 2.25961 Alpha virt. eigenvalues -- 2.52071 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.224010 0.400323 0.394136 -0.089784 0.002573 -0.000156 2 H 0.400323 0.464663 -0.018968 -0.001955 0.000056 0.001547 3 H 0.394136 -0.018968 0.463025 0.002482 -0.000052 0.000046 4 C -0.089784 -0.001955 0.002482 5.464798 0.385362 0.393245 5 H 0.002573 0.000056 -0.000052 0.385362 0.490856 -0.021018 6 H -0.000156 0.001547 0.000046 0.393245 -0.021018 0.484753 7 C 0.000046 0.000287 -0.000052 0.228475 -0.045927 -0.045782 8 H 0.002371 0.000379 -0.000016 -0.045927 0.003177 -0.000956 9 H 0.000362 0.000008 -0.000002 -0.045782 -0.000956 0.002953 10 C 0.525242 -0.054357 -0.050236 0.272702 -0.041896 -0.044343 11 H -0.039499 0.001980 -0.001311 -0.030732 -0.001198 0.001585 12 C -0.000057 -0.000009 0.000001 -0.089979 -0.000584 0.000097 13 C -0.000001 0.000000 0.000000 0.000046 0.002371 0.000362 14 H 0.000000 0.000000 0.000000 -0.000052 -0.000016 -0.000002 15 H 0.000000 0.000000 0.000000 0.000287 0.000379 0.000008 16 H 0.000002 0.000000 0.000000 0.001006 0.000094 0.000419 7 8 9 10 11 12 1 C 0.000046 0.002371 0.000362 0.525242 -0.039499 -0.000057 2 H 0.000287 0.000379 0.000008 -0.054357 0.001980 -0.000009 3 H -0.000052 -0.000016 -0.000002 -0.050236 -0.001311 0.000001 4 C 0.228475 -0.045927 -0.045782 0.272702 -0.030732 -0.089979 5 H -0.045927 0.003177 -0.000956 -0.041896 -0.001198 -0.000584 6 H -0.045782 -0.000956 0.002953 -0.044343 0.001585 0.000097 7 C 5.464798 0.385362 0.393245 -0.089979 0.001006 0.272702 8 H 0.385362 0.490856 -0.021018 -0.000584 0.000094 -0.041896 9 H 0.393245 -0.021018 0.484753 0.000097 0.000419 -0.044343 10 C -0.089979 -0.000584 0.000097 5.308908 0.399712 0.005603 11 H 0.001006 0.000094 0.000419 0.399712 0.444470 -0.000038 12 C 0.272702 -0.041896 -0.044343 0.005603 -0.000038 5.308908 13 C -0.089784 0.002573 -0.000156 -0.000057 0.000002 0.525242 14 H 0.002482 -0.000052 0.000046 0.000001 0.000000 -0.050236 15 H -0.001955 0.000056 0.001547 -0.000009 0.000000 -0.054357 16 H -0.030732 -0.001198 0.001585 -0.000038 0.000000 0.399712 13 14 15 16 1 C -0.000001 0.000000 0.000000 0.000002 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000046 -0.000052 0.000287 0.001006 5 H 0.002371 -0.000016 0.000379 0.000094 6 H 0.000362 -0.000002 0.000008 0.000419 7 C -0.089784 0.002482 -0.001955 -0.030732 8 H 0.002573 -0.000052 0.000056 -0.001198 9 H -0.000156 0.000046 0.001547 0.001585 10 C -0.000057 0.000001 -0.000009 -0.000038 11 H 0.000002 0.000000 0.000000 0.000000 12 C 0.525242 -0.050236 -0.054357 0.399712 13 C 5.224010 0.394136 0.400323 -0.039499 14 H 0.394136 0.463025 -0.018968 -0.001311 15 H 0.400323 -0.018968 0.464663 0.001980 16 H -0.039499 -0.001311 0.001980 0.444470 Mulliken charges: 1 1 C -0.419567 2 H 0.206047 3 H 0.210947 4 C -0.444192 5 H 0.226779 6 H 0.227241 7 C -0.444192 8 H 0.226779 9 H 0.227241 10 C -0.230766 11 H 0.223511 12 C -0.230766 13 C -0.419567 14 H 0.210947 15 H 0.206047 16 H 0.223511 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002573 4 C 0.009828 7 C 0.009828 10 C -0.007255 12 C -0.007255 13 C -0.002573 Electronic spatial extent (au): = 864.3496 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= -41.2261 YY= -39.4486 ZZ= -36.6509 XY= -1.7437 XZ= -2.3734 YZ= -0.3837 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1176 YY= -0.3401 ZZ= 2.4576 XY= -1.7437 XZ= -2.3734 YZ= -0.3837 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= -90.1148 YYYY= -948.8607 ZZZZ= -114.0808 XXXY= -0.2324 XXXZ= -3.7699 YYYX= -37.6927 YYYZ= -7.9265 ZZZX= -5.5100 ZZZY= 0.9679 XXYY= -196.0054 XXZZ= -33.8660 YYZZ= -180.0852 XXYZ= -0.3483 YYXZ= -13.8336 ZZXY= -1.2655 N-N= 2.138816315809D+02 E-N=-9.658678847706D+02 KE= 2.311264546693D+02 Symmetry AG KE= 1.170932924811D+02 Symmetry AU KE= 1.140331621883D+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 -0.006747096 -0.033548902 0.042628503 2 1 0.001179921 0.004252068 -0.003086346 3 1 -0.000222535 0.003169563 -0.005067132 4 6 -0.021326789 0.021734656 0.006212020 5 1 0.004747792 -0.005961939 0.006271602 6 1 0.008309909 0.000773394 -0.004134840 7 6 0.021326789 -0.021734656 -0.006212020 8 1 -0.004747792 0.005961939 -0.006271602 9 1 -0.008309909 -0.000773394 0.004134840 10 6 0.017902820 0.024356435 -0.045718637 11 1 -0.001553309 -0.002973682 0.003037329 12 6 -0.017902820 -0.024356435 0.045718637 13 6 0.006747096 0.033548902 -0.042628503 14 1 0.000222535 -0.003169563 0.005067132 15 1 -0.001179921 -0.004252068 0.003086346 16 1 0.001553309 0.002973682 -0.003037329 ------------------------------------------------------------------- Cartesian Forces: Max 0.045718637 RMS 0.017353455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043056468 RMS 0.008787300 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 --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.36722442D-02 EMin= 2.36822324D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04634150 RMS(Int)= 0.00113159 Iteration 2 RMS(Cart)= 0.00180981 RMS(Int)= 0.00015771 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00015771 ClnCor: largest displacement from symmetrization is 1.97D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00240 0.00000 0.00623 0.00623 2.02823 R2 2.02201 0.00207 0.00000 0.00537 0.00537 2.02737 R3 2.56096 -0.04306 0.00000 -0.07786 -0.07786 2.48309 R4 2.02201 0.00927 0.00000 0.02401 0.02401 2.04602 R5 2.02201 0.00910 0.00000 0.02357 0.02357 2.04558 R6 2.91018 0.00862 0.00000 0.02886 0.02886 2.93904 R7 2.91018 -0.00985 0.00000 -0.03295 -0.03295 2.87723 R8 2.02201 0.00927 0.00000 0.02401 0.02401 2.04602 R9 2.02201 0.00910 0.00000 0.02357 0.02357 2.04558 R10 2.91018 -0.00985 0.00000 -0.03295 -0.03295 2.87723 R11 2.02201 0.00277 0.00000 0.00718 0.00718 2.02919 R12 2.56096 -0.04306 0.00000 -0.07786 -0.07786 2.48309 R13 2.02201 0.00277 0.00000 0.00718 0.00718 2.02919 R14 2.02201 0.00207 0.00000 0.00537 0.00537 2.02737 R15 2.02201 0.00240 0.00000 0.00623 0.00623 2.02823 A1 2.09440 -0.00685 0.00000 -0.03947 -0.03947 2.05493 A2 2.09440 0.00259 0.00000 0.01492 0.01492 2.10931 A3 2.09440 0.00426 0.00000 0.02455 0.02455 2.11894 A4 1.91063 -0.00038 0.00000 -0.02152 -0.02158 1.88905 A5 1.91063 -0.00370 0.00000 -0.02206 -0.02229 1.88835 A6 1.91063 0.00026 0.00000 0.01134 0.01150 1.92214 A7 1.91063 0.00010 0.00000 0.00712 0.00694 1.91758 A8 1.91063 -0.00270 0.00000 -0.00845 -0.00872 1.90191 A9 1.91063 0.00642 0.00000 0.03357 0.03342 1.94405 A10 1.91063 -0.00370 0.00000 -0.02206 -0.02229 1.88835 A11 1.91063 0.00010 0.00000 0.00712 0.00694 1.91758 A12 1.91063 0.00642 0.00000 0.03357 0.03342 1.94405 A13 1.91063 -0.00038 0.00000 -0.02152 -0.02158 1.88905 A14 1.91063 0.00026 0.00000 0.01134 0.01150 1.92214 A15 1.91063 -0.00270 0.00000 -0.00845 -0.00872 1.90191 A16 2.09440 0.01334 0.00000 0.05708 0.05692 2.15131 A17 2.09440 -0.00324 0.00000 -0.00880 -0.00896 2.08543 A18 2.09440 -0.01010 0.00000 -0.04828 -0.04844 2.04596 A19 2.09440 0.01334 0.00000 0.05708 0.05692 2.15131 A20 2.09440 -0.01010 0.00000 -0.04828 -0.04844 2.04596 A21 2.09440 -0.00324 0.00000 -0.00880 -0.00896 2.08543 A22 2.09440 0.00426 0.00000 0.02455 0.02455 2.11894 A23 2.09440 0.00259 0.00000 0.01492 0.01492 2.10931 A24 2.09440 -0.00685 0.00000 -0.03947 -0.03947 2.05493 D1 0.00000 -0.00148 0.00000 -0.04260 -0.04281 -0.04281 D2 3.14159 -0.00060 0.00000 -0.00865 -0.00843 3.13316 D3 3.14159 -0.00142 0.00000 -0.04112 -0.04133 3.10026 D4 0.00000 -0.00054 0.00000 -0.00717 -0.00695 -0.00696 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.04720 0.00267 0.00000 0.03550 0.03544 1.08263 D7 -1.04720 0.00199 0.00000 0.02093 0.02064 -1.02655 D8 -1.04720 -0.00267 0.00000 -0.03550 -0.03544 -1.08263 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.04720 -0.00068 0.00000 -0.01457 -0.01479 1.03241 D11 1.04720 -0.00199 0.00000 -0.02093 -0.02064 1.02655 D12 -1.04720 0.00068 0.00000 0.01457 0.01479 -1.03241 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 2.61799 -0.00068 0.00000 -0.02908 -0.02938 2.58861 D15 -0.52360 -0.00155 0.00000 -0.06303 -0.06303 -0.58663 D16 0.52360 0.00129 0.00000 -0.00449 -0.00464 0.51896 D17 -2.61799 0.00041 0.00000 -0.03844 -0.03829 -2.65628 D18 -1.57080 -0.00111 0.00000 -0.02859 -0.02859 -1.59938 D19 1.57080 -0.00199 0.00000 -0.06254 -0.06224 1.50856 D20 1.57080 0.00111 0.00000 0.02859 0.02859 1.59938 D21 -1.57080 0.00199 0.00000 0.06254 0.06224 -1.50856 D22 -2.61799 0.00068 0.00000 0.02908 0.02938 -2.58861 D23 0.52360 0.00155 0.00000 0.06303 0.06303 0.58663 D24 -0.52360 -0.00129 0.00000 0.00449 0.00464 -0.51896 D25 2.61799 -0.00041 0.00000 0.03844 0.03829 2.65628 D26 -3.14159 0.00142 0.00000 0.04112 0.04133 -3.10026 D27 0.00000 0.00148 0.00000 0.04260 0.04281 0.04281 D28 0.00000 0.00054 0.00000 0.00717 0.00695 0.00696 D29 -3.14159 0.00060 0.00000 0.00865 0.00843 -3.13316 Item Value Threshold Converged? Maximum Force 0.043056 0.000450 NO RMS Force 0.008787 0.000300 NO Maximum Displacement 0.165846 0.001800 NO RMS Displacement 0.045769 0.001200 NO Predicted change in Energy=-7.325604D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010044 2.834832 -0.354008 2 1 0 0.509468 2.690001 -1.292923 3 1 0 -0.439457 3.791399 -0.169849 4 6 0 0.532836 0.481152 0.298824 5 1 0 0.884099 0.059025 1.231922 6 1 0 1.375874 0.560936 -0.375468 7 6 0 -0.532836 -0.481152 -0.298824 8 1 0 -0.884099 -0.059025 -1.231922 9 1 0 -1.375874 -0.560936 0.375468 10 6 0 -0.044197 1.869973 0.536323 11 1 0 -0.542853 2.041376 1.471744 12 6 0 0.044197 -1.869973 -0.536323 13 6 0 -0.010044 -2.834832 0.354008 14 1 0 0.439457 -3.791399 0.169849 15 1 0 -0.509468 -2.690001 1.292923 16 1 0 0.542853 -2.041376 -1.471744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073294 0.000000 3 H 1.072841 1.837071 0.000000 4 C 2.497861 2.722722 3.481773 0.000000 5 H 3.314250 3.665682 4.200879 1.082705 0.000000 6 H 2.652651 2.474935 3.711280 1.082473 1.754269 7 C 3.360582 3.482936 4.275517 1.555272 2.154688 8 H 3.153511 3.082676 4.018889 2.154688 3.034962 9 H 3.739537 4.111767 4.485205 2.176005 2.495064 10 C 1.313996 2.079696 2.084896 1.522562 2.150610 11 H 2.066069 3.028445 2.401687 2.228709 2.454266 12 C 4.708459 4.645673 5.693799 2.542445 2.748301 13 C 5.713735 5.788441 6.660762 3.360582 3.153511 14 H 6.660762 6.644783 7.641119 4.275517 4.018889 15 H 5.788441 6.055514 6.644783 3.482936 3.082676 16 H 5.030966 4.734872 6.056494 3.081908 3.440631 6 7 8 9 10 6 H 0.000000 7 C 2.176005 0.000000 8 H 2.495064 1.082705 0.000000 9 H 3.065064 1.082473 1.754269 0.000000 10 C 2.135777 2.542445 2.748301 2.776428 0.000000 11 H 3.047196 3.081908 3.440631 2.944108 1.073801 12 C 2.776428 1.522562 2.150610 2.135777 3.891732 13 C 3.739537 2.497861 3.314250 2.652651 4.708459 14 H 4.485205 3.481773 4.200879 3.711280 5.693799 15 H 4.111767 2.722722 3.665682 2.474935 4.645673 16 H 2.944108 2.228709 2.454266 3.047196 4.435719 11 12 13 14 15 11 H 0.000000 12 C 4.435719 0.000000 13 C 5.030966 1.313996 0.000000 14 H 6.056494 2.084896 1.072841 0.000000 15 H 4.734872 2.079696 1.073294 1.837071 0.000000 16 H 5.148955 1.073801 2.066069 2.401687 3.028445 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 0.010044 2.834832 -0.354008 2 1 0 0.509468 2.690001 -1.292923 3 1 0 -0.439457 3.791399 -0.169849 4 6 0 0.532836 0.481152 0.298824 5 1 0 0.884099 0.059025 1.231922 6 1 0 1.375874 0.560936 -0.375468 7 6 0 -0.532836 -0.481152 -0.298824 8 1 0 -0.884099 -0.059025 -1.231922 9 1 0 -1.375874 -0.560936 0.375468 10 6 0 -0.044197 1.869973 0.536323 11 1 0 -0.542853 2.041376 1.471744 12 6 0 0.044197 -1.869973 -0.536323 13 6 0 -0.010044 -2.834832 0.354008 14 1 0 0.439457 -3.791399 0.169849 15 1 0 -0.509468 -2.690001 1.292923 16 1 0 0.542853 -2.041376 -1.471744 --------------------------------------------------------------------- Rotational constants (GHZ): 13.6933537 1.4502583 1.4100084 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.1884199663 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.85D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "app_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001609 -0.002890 0.001526 Ang= 0.42 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.690191659 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0017 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 -0.000011529 0.000810679 0.001098305 2 1 -0.000122936 0.002560284 -0.001844506 3 1 0.000953841 0.001042959 -0.001953229 4 6 -0.003844765 0.005241227 0.003143168 5 1 0.001601895 -0.000126302 0.000062419 6 1 0.000724045 -0.002274035 -0.001121358 7 6 0.003844765 -0.005241227 -0.003143168 8 1 -0.001601895 0.000126302 -0.000062419 9 1 -0.000724045 0.002274035 0.001121358 10 6 0.001309290 -0.006642021 -0.001363745 11 1 -0.001269608 -0.001953325 0.001454812 12 6 -0.001309290 0.006642021 0.001363745 13 6 0.000011529 -0.000810679 -0.001098305 14 1 -0.000953841 -0.001042959 0.001953229 15 1 0.000122936 -0.002560284 0.001844506 16 1 0.001269608 0.001953325 -0.001454812 ------------------------------------------------------------------- Cartesian Forces: Max 0.006642021 RMS 0.002367788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005104006 RMS 0.001802281 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.40D-03 DEPred=-7.33D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 5.0454D-01 8.0249D-01 Trust test= 1.01D+00 RLast= 2.67D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01242 0.01260 Eigenvalues --- 0.02680 0.02681 0.02681 0.02722 0.04106 Eigenvalues --- 0.04108 0.05333 0.05364 0.08933 0.08970 Eigenvalues --- 0.12613 0.12815 0.14437 0.15994 0.15996 Eigenvalues --- 0.16000 0.16000 0.16028 0.20810 0.21975 Eigenvalues --- 0.22001 0.22482 0.27640 0.28519 0.28753 Eigenvalues --- 0.36760 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37357 Eigenvalues --- 0.53930 0.62943 RFO step: Lambda=-2.10041487D-03 EMin= 2.34382099D-03 Quartic linear search produced a step of 0.05845. Iteration 1 RMS(Cart)= 0.08375066 RMS(Int)= 0.00261963 Iteration 2 RMS(Cart)= 0.00337789 RMS(Int)= 0.00002789 Iteration 3 RMS(Cart)= 0.00000433 RMS(Int)= 0.00002768 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002768 ClnCor: largest displacement from symmetrization is 2.45D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02823 0.00121 0.00036 0.00359 0.00395 2.03218 R2 2.02737 0.00019 0.00031 0.00072 0.00103 2.02841 R3 2.48309 0.00510 -0.00455 0.00725 0.00270 2.48580 R4 2.04602 0.00062 0.00140 0.00252 0.00392 2.04994 R5 2.04558 0.00109 0.00138 0.00383 0.00520 2.05078 R6 2.93904 -0.00148 0.00169 -0.00451 -0.00282 2.93622 R7 2.87723 -0.00455 -0.00193 -0.01760 -0.01953 2.85770 R8 2.04602 0.00062 0.00140 0.00252 0.00392 2.04994 R9 2.04558 0.00109 0.00138 0.00383 0.00520 2.05078 R10 2.87723 -0.00455 -0.00193 -0.01760 -0.01953 2.85770 R11 2.02919 0.00155 0.00042 0.00455 0.00497 2.03416 R12 2.48309 0.00510 -0.00455 0.00725 0.00270 2.48580 R13 2.02919 0.00155 0.00042 0.00455 0.00497 2.03416 R14 2.02737 0.00019 0.00031 0.00072 0.00103 2.02841 R15 2.02823 0.00121 0.00036 0.00359 0.00395 2.03218 A1 2.05493 -0.00358 -0.00231 -0.02418 -0.02650 2.02843 A2 2.10931 0.00234 0.00087 0.01551 0.01636 2.12568 A3 2.11894 0.00124 0.00143 0.00866 0.01008 2.12902 A4 1.88905 -0.00072 -0.00126 -0.00886 -0.01021 1.87885 A5 1.88835 0.00079 -0.00130 0.00101 -0.00032 1.88803 A6 1.92214 0.00038 0.00067 0.00334 0.00401 1.92615 A7 1.91758 -0.00090 0.00041 -0.00983 -0.00945 1.90813 A8 1.90191 0.00214 -0.00051 0.01946 0.01894 1.92084 A9 1.94405 -0.00169 0.00195 -0.00553 -0.00357 1.94048 A10 1.88835 0.00079 -0.00130 0.00101 -0.00032 1.88803 A11 1.91758 -0.00090 0.00041 -0.00983 -0.00945 1.90813 A12 1.94405 -0.00169 0.00195 -0.00553 -0.00357 1.94048 A13 1.88905 -0.00072 -0.00126 -0.00886 -0.01021 1.87885 A14 1.92214 0.00038 0.00067 0.00334 0.00401 1.92615 A15 1.90191 0.00214 -0.00051 0.01946 0.01894 1.92084 A16 2.15131 0.00308 0.00333 0.01628 0.01958 2.17090 A17 2.08543 0.00049 -0.00052 0.00570 0.00515 2.09058 A18 2.04596 -0.00356 -0.00283 -0.02162 -0.02448 2.02148 A19 2.15131 0.00308 0.00333 0.01628 0.01958 2.17090 A20 2.04596 -0.00356 -0.00283 -0.02162 -0.02448 2.02148 A21 2.08543 0.00049 -0.00052 0.00570 0.00515 2.09058 A22 2.11894 0.00124 0.00143 0.00866 0.01008 2.12902 A23 2.10931 0.00234 0.00087 0.01551 0.01636 2.12568 A24 2.05493 -0.00358 -0.00231 -0.02418 -0.02650 2.02843 D1 -0.04281 0.00007 -0.00250 0.00742 0.00496 -0.03785 D2 3.13316 -0.00003 -0.00049 -0.00521 -0.00575 3.12741 D3 3.10026 0.00037 -0.00242 0.01812 0.01575 3.11600 D4 -0.00696 0.00026 -0.00041 0.00549 0.00504 -0.00192 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.08263 0.00092 0.00207 0.01562 0.01766 1.10029 D7 -1.02655 -0.00006 0.00121 0.00137 0.00255 -1.02401 D8 -1.08263 -0.00092 -0.00207 -0.01562 -0.01766 -1.10029 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.03241 -0.00098 -0.00086 -0.01425 -0.01511 1.01730 D11 1.02655 0.00006 -0.00121 -0.00137 -0.00255 1.02401 D12 -1.03241 0.00098 0.00086 0.01425 0.01511 -1.01730 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 2.58861 -0.00058 -0.00172 -0.14782 -0.14950 2.43911 D15 -0.58663 -0.00041 -0.00368 -0.13497 -0.13867 -0.72530 D16 0.51896 -0.00122 -0.00027 -0.15078 -0.15104 0.36792 D17 -2.65628 -0.00104 -0.00224 -0.13793 -0.14021 -2.79649 D18 -1.59938 -0.00044 -0.00167 -0.14793 -0.14957 -1.74895 D19 1.50856 -0.00026 -0.00364 -0.13508 -0.13874 1.36982 D20 1.59938 0.00044 0.00167 0.14793 0.14957 1.74895 D21 -1.50856 0.00026 0.00364 0.13508 0.13874 -1.36982 D22 -2.58861 0.00058 0.00172 0.14782 0.14950 -2.43911 D23 0.58663 0.00041 0.00368 0.13497 0.13867 0.72530 D24 -0.51896 0.00122 0.00027 0.15078 0.15104 -0.36792 D25 2.65628 0.00104 0.00224 0.13793 0.14021 2.79649 D26 -3.10026 -0.00037 0.00242 -0.01812 -0.01575 -3.11600 D27 0.04281 -0.00007 0.00250 -0.00742 -0.00496 0.03785 D28 0.00696 -0.00026 0.00041 -0.00549 -0.00504 0.00192 D29 -3.13316 0.00003 0.00049 0.00521 0.00575 -3.12741 Item Value Threshold Converged? Maximum Force 0.005104 0.000450 NO RMS Force 0.001802 0.000300 NO Maximum Displacement 0.211124 0.001800 NO RMS Displacement 0.083794 0.001200 NO Predicted change in Energy=-1.396271D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036083 2.878917 -0.350358 2 1 0 0.597110 2.801723 -1.264549 3 1 0 -0.426002 3.828098 -0.156210 4 6 0 0.535436 0.502174 0.254336 5 1 0 0.954733 0.112009 1.175590 6 1 0 1.339678 0.567863 -0.471332 7 6 0 -0.535436 -0.502174 -0.254336 8 1 0 -0.954733 -0.112009 -1.175590 9 1 0 -1.339678 -0.567863 0.471332 10 6 0 -0.065553 1.870094 0.487672 11 1 0 -0.624630 1.987176 1.400049 12 6 0 0.065553 -1.870094 -0.487672 13 6 0 -0.036083 -2.878917 0.350358 14 1 0 0.426002 -3.828098 0.156210 15 1 0 -0.597110 -2.801723 1.264549 16 1 0 0.624630 -1.987176 -1.400049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075386 0.000000 3 H 1.073387 1.824450 0.000000 4 C 2.502782 2.756581 3.486356 0.000000 5 H 3.290625 3.649210 4.182037 1.084780 0.000000 6 H 2.656119 2.484096 3.721029 1.085226 1.751668 7 C 3.430398 3.635783 4.332765 1.553779 2.154650 8 H 3.257049 3.302418 4.104039 2.154650 3.037153 9 H 3.801077 4.256587 4.533551 2.169820 2.494500 10 C 1.315426 2.092207 2.092435 1.512230 2.145945 11 H 2.072599 3.042403 2.418757 2.205367 2.461914 12 C 4.751087 4.765707 5.728951 2.529629 2.736022 13 C 5.800764 5.939573 6.737410 3.430398 3.257049 14 H 6.737410 6.782503 7.709789 4.332765 4.104039 15 H 5.939573 6.262675 6.782503 3.635783 3.302418 16 H 5.012694 4.790894 6.038905 2.990286 3.339082 6 7 8 9 10 6 H 0.000000 7 C 2.169820 0.000000 8 H 2.494500 1.084780 0.000000 9 H 3.058994 1.085226 1.751668 0.000000 10 C 2.142468 2.529629 2.736022 2.750872 0.000000 11 H 3.061867 2.990286 3.339082 2.811056 1.076433 12 C 2.750872 1.512230 2.145945 2.142468 3.867492 13 C 3.801077 2.502782 3.290625 2.656119 4.751087 14 H 4.533551 3.486356 4.182037 3.721029 5.728951 15 H 4.256587 2.756581 3.649210 2.484096 4.765707 16 H 2.811056 2.205367 2.461914 3.061867 4.349526 11 12 13 14 15 11 H 0.000000 12 C 4.349526 0.000000 13 C 5.012694 1.315426 0.000000 14 H 6.038905 2.092435 1.073387 0.000000 15 H 4.790894 2.092207 1.075386 1.824450 0.000000 16 H 5.019629 1.076433 2.072599 2.418757 3.042403 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 0.036083 2.878917 -0.350358 2 1 0 0.597110 2.801723 -1.264549 3 1 0 -0.426002 3.828098 -0.156210 4 6 0 0.535436 0.502174 0.254336 5 1 0 0.954733 0.112009 1.175590 6 1 0 1.339678 0.567863 -0.471332 7 6 0 -0.535436 -0.502174 -0.254336 8 1 0 -0.954733 -0.112009 -1.175590 9 1 0 -1.339678 -0.567863 0.471332 10 6 0 -0.065553 1.870094 0.487672 11 1 0 -0.624630 1.987176 1.400049 12 6 0 0.065553 -1.870094 -0.487672 13 6 0 -0.036083 -2.878917 0.350358 14 1 0 0.426002 -3.828098 0.156210 15 1 0 -0.597110 -2.801723 1.264549 16 1 0 0.624630 -1.987176 -1.400049 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4802811 1.4146248 1.3897488 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8222174974 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.70D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "app_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002188 -0.000217 0.000569 Ang= 0.26 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.691742975 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0018 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 0.001067776 0.001330552 -0.000452023 2 1 -0.000364478 -0.000103210 0.000174275 3 1 -0.000200644 -0.000086220 -0.000001301 4 6 0.000590257 0.000783553 -0.000331418 5 1 0.000200120 0.000607262 -0.000189709 6 1 -0.000613409 -0.000102290 -0.000073613 7 6 -0.000590257 -0.000783553 0.000331418 8 1 -0.000200120 -0.000607262 0.000189709 9 1 0.000613409 0.000102290 0.000073613 10 6 0.001003810 -0.001722358 0.000791904 11 1 -0.000978536 -0.000303668 -0.000533069 12 6 -0.001003810 0.001722358 -0.000791904 13 6 -0.001067776 -0.001330552 0.000452023 14 1 0.000200644 0.000086220 0.000001301 15 1 0.000364478 0.000103210 -0.000174275 16 1 0.000978536 0.000303668 0.000533069 ------------------------------------------------------------------- Cartesian Forces: Max 0.001722358 RMS 0.000682542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001091759 RMS 0.000381385 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 Update second derivatives using D2CorX and points 2 3 DE= -1.55D-03 DEPred=-1.40D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.09D-01 DXNew= 8.4853D-01 1.5278D+00 Trust test= 1.11D+00 RLast= 5.09D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00168 0.00237 0.00237 0.01259 0.01306 Eigenvalues --- 0.02681 0.02682 0.02699 0.02742 0.04087 Eigenvalues --- 0.04106 0.05382 0.05453 0.08923 0.09102 Eigenvalues --- 0.12602 0.12793 0.15609 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16025 0.20606 0.21949 Eigenvalues --- 0.22001 0.22554 0.27235 0.28519 0.28992 Eigenvalues --- 0.37106 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37301 0.37369 Eigenvalues --- 0.53930 0.62014 RFO step: Lambda=-8.48761992D-04 EMin= 1.67936687D-03 Quartic linear search produced a step of 0.61290. Iteration 1 RMS(Cart)= 0.10832647 RMS(Int)= 0.00796057 Iteration 2 RMS(Cart)= 0.00865471 RMS(Int)= 0.00005188 Iteration 3 RMS(Cart)= 0.00005176 RMS(Int)= 0.00003134 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003134 ClnCor: largest displacement from symmetrization is 4.46D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03218 -0.00033 0.00242 -0.00271 -0.00029 2.03190 R2 2.02841 0.00001 0.00063 -0.00024 0.00039 2.02880 R3 2.48580 0.00109 0.00166 0.00018 0.00184 2.48763 R4 2.04994 -0.00030 0.00240 -0.00219 0.00022 2.05015 R5 2.05078 -0.00041 0.00319 -0.00313 0.00006 2.05084 R6 2.93622 0.00055 -0.00173 0.00455 0.00282 2.93903 R7 2.85770 -0.00101 -0.01197 0.00165 -0.01032 2.84738 R8 2.04994 -0.00030 0.00240 -0.00219 0.00022 2.05015 R9 2.05078 -0.00041 0.00319 -0.00313 0.00006 2.05084 R10 2.85770 -0.00101 -0.01197 0.00165 -0.01032 2.84738 R11 2.03416 0.00002 0.00305 -0.00168 0.00137 2.03553 R12 2.48580 0.00109 0.00166 0.00018 0.00184 2.48763 R13 2.03416 0.00002 0.00305 -0.00168 0.00137 2.03553 R14 2.02841 0.00001 0.00063 -0.00024 0.00039 2.02880 R15 2.03218 -0.00033 0.00242 -0.00271 -0.00029 2.03190 A1 2.02843 0.00010 -0.01624 0.01060 -0.00570 2.02273 A2 2.12568 0.00000 0.01003 -0.00605 0.00393 2.12960 A3 2.12902 -0.00010 0.00618 -0.00431 0.00182 2.13084 A4 1.87885 0.00003 -0.00626 0.00518 -0.00112 1.87772 A5 1.88803 0.00017 -0.00020 0.00045 0.00024 1.88827 A6 1.92615 -0.00026 0.00246 -0.00684 -0.00438 1.92177 A7 1.90813 0.00005 -0.00579 0.00610 0.00030 1.90844 A8 1.92084 0.00009 0.01161 -0.00578 0.00583 1.92667 A9 1.94048 -0.00008 -0.00219 0.00122 -0.00096 1.93952 A10 1.88803 0.00017 -0.00020 0.00045 0.00024 1.88827 A11 1.90813 0.00005 -0.00579 0.00610 0.00030 1.90844 A12 1.94048 -0.00008 -0.00219 0.00122 -0.00096 1.93952 A13 1.87885 0.00003 -0.00626 0.00518 -0.00112 1.87772 A14 1.92615 -0.00026 0.00246 -0.00684 -0.00438 1.92177 A15 1.92084 0.00009 0.01161 -0.00578 0.00583 1.92667 A16 2.17090 0.00039 0.01200 -0.00395 0.00797 2.17887 A17 2.09058 -0.00022 0.00316 -0.00399 -0.00092 2.08967 A18 2.02148 -0.00017 -0.01500 0.00737 -0.00772 2.01376 A19 2.17090 0.00039 0.01200 -0.00395 0.00797 2.17887 A20 2.02148 -0.00017 -0.01500 0.00737 -0.00772 2.01376 A21 2.09058 -0.00022 0.00316 -0.00399 -0.00092 2.08967 A22 2.12902 -0.00010 0.00618 -0.00431 0.00182 2.13084 A23 2.12568 0.00000 0.01003 -0.00605 0.00393 2.12960 A24 2.02843 0.00010 -0.01624 0.01060 -0.00570 2.02273 D1 -0.03785 0.00010 0.00304 -0.00380 -0.00075 -0.03861 D2 3.12741 0.00033 -0.00352 0.02655 0.02301 -3.13276 D3 3.11600 -0.00028 0.00965 -0.02860 -0.01894 3.09706 D4 -0.00192 -0.00005 0.00309 0.00175 0.00483 0.00291 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.10029 -0.00016 0.01082 -0.00977 0.00104 1.10132 D7 -1.02401 -0.00026 0.00156 -0.00741 -0.00586 -1.02987 D8 -1.10029 0.00016 -0.01082 0.00977 -0.00104 -1.10132 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.01730 -0.00010 -0.00926 0.00235 -0.00689 1.01040 D11 1.02401 0.00026 -0.00156 0.00741 0.00586 1.02987 D12 -1.01730 0.00010 0.00926 -0.00235 0.00689 -1.01040 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 2.43911 -0.00040 -0.09163 -0.10855 -0.20017 2.23894 D15 -0.72530 -0.00062 -0.08499 -0.13795 -0.22294 -0.94824 D16 0.36792 -0.00033 -0.09257 -0.10711 -0.19968 0.16824 D17 -2.79649 -0.00056 -0.08593 -0.13650 -0.22245 -3.01894 D18 -1.74895 -0.00041 -0.09167 -0.11171 -0.20338 -1.95232 D19 1.36982 -0.00064 -0.08503 -0.14111 -0.22614 1.14368 D20 1.74895 0.00041 0.09167 0.11171 0.20338 1.95232 D21 -1.36982 0.00064 0.08503 0.14111 0.22614 -1.14368 D22 -2.43911 0.00040 0.09163 0.10855 0.20017 -2.23894 D23 0.72530 0.00062 0.08499 0.13795 0.22294 0.94824 D24 -0.36792 0.00033 0.09257 0.10711 0.19968 -0.16824 D25 2.79649 0.00056 0.08593 0.13650 0.22245 3.01894 D26 -3.11600 0.00028 -0.00965 0.02860 0.01894 -3.09706 D27 0.03785 -0.00010 -0.00304 0.00380 0.00075 0.03861 D28 0.00192 0.00005 -0.00309 -0.00175 -0.00483 -0.00291 D29 -3.12741 -0.00033 0.00352 -0.02655 -0.02301 3.13276 Item Value Threshold Converged? Maximum Force 0.001092 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.257739 0.001800 NO RMS Displacement 0.114124 0.001200 NO Predicted change in Energy=-8.595144D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080074 2.933564 -0.334475 2 1 0 0.719462 2.915350 -1.198755 3 1 0 -0.418730 3.864104 -0.139813 4 6 0 0.538862 0.528160 0.188125 5 1 0 1.051024 0.186127 1.081266 6 1 0 1.274036 0.590875 -0.607722 7 6 0 -0.538862 -0.528160 -0.188125 8 1 0 -1.051024 -0.186127 -1.081266 9 1 0 -1.274036 -0.590875 0.607722 10 6 0 -0.085498 1.877341 0.433566 11 1 0 -0.741486 1.934311 1.286033 12 6 0 0.085498 -1.877341 -0.433566 13 6 0 -0.080074 -2.933564 0.334475 14 1 0 0.418730 -3.864104 0.139813 15 1 0 -0.719462 -2.915350 1.198755 16 1 0 0.741486 -1.934311 -1.286033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075234 0.000000 3 H 1.073593 1.821256 0.000000 4 C 2.503910 2.766718 3.486122 0.000000 5 H 3.239672 3.571706 4.144722 1.084895 0.000000 6 H 2.643558 2.461718 3.714622 1.085258 1.751067 7 C 3.519664 3.802961 4.394172 1.555270 2.156223 8 H 3.401405 3.573176 4.206008 2.156223 3.038704 9 H 3.891403 4.419390 4.597521 2.171382 2.496774 10 C 1.316399 2.095208 2.094525 1.506771 2.138083 11 H 2.073526 3.044828 2.421014 2.195895 2.512204 12 C 4.811929 4.894621 5.771025 2.525564 2.735847 13 C 5.907312 6.099168 6.822604 3.519664 3.401405 14 H 6.822604 6.916878 7.778478 4.394172 4.206008 15 H 6.099168 6.466500 6.916878 3.802961 3.573176 16 H 5.003912 4.850497 6.023416 2.877145 3.193145 6 7 8 9 10 6 H 0.000000 7 C 2.171382 0.000000 8 H 2.496774 1.084895 0.000000 9 H 3.060475 1.085258 1.751067 0.000000 10 C 2.141870 2.525564 2.735847 2.745004 0.000000 11 H 3.074647 2.877145 3.193145 2.668386 1.077156 12 C 2.745004 1.506771 2.138083 2.141870 3.857305 13 C 3.891403 2.503910 3.239672 2.643558 4.811929 14 H 4.597521 3.486122 4.144722 3.714622 5.771025 15 H 4.419390 2.766718 3.571706 2.461718 4.894621 16 H 2.668386 2.195895 2.512204 3.074647 4.262584 11 12 13 14 15 11 H 0.000000 12 C 4.262584 0.000000 13 C 5.003912 1.316399 0.000000 14 H 6.023416 2.094525 1.073593 0.000000 15 H 4.850497 2.095208 1.075234 1.821256 0.000000 16 H 4.876574 1.077156 2.073526 2.421014 3.044828 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 0.080074 2.933564 -0.334475 2 1 0 0.719462 2.915350 -1.198755 3 1 0 -0.418730 3.864104 -0.139813 4 6 0 0.538862 0.528160 0.188125 5 1 0 1.051024 0.186127 1.081266 6 1 0 1.274036 0.590875 -0.607722 7 6 0 -0.538862 -0.528160 -0.188125 8 1 0 -1.051024 -0.186127 -1.081266 9 1 0 -1.274036 -0.590875 0.607722 10 6 0 -0.085498 1.877341 0.433566 11 1 0 -0.741486 1.934311 1.286033 12 6 0 0.085498 -1.877341 -0.433566 13 6 0 -0.080074 -2.933564 0.334475 14 1 0 0.418730 -3.864104 0.139813 15 1 0 -0.719462 -2.915350 1.198755 16 1 0 0.741486 -1.934311 -1.286033 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5878156 1.3742052 1.3586209 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3158382846 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.54D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "app_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001816 -0.001435 0.001794 Ang= 0.34 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.692433380 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0018 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 0.000056288 0.000518017 -0.000675572 2 1 -0.000004803 -0.000667297 0.000442221 3 1 0.000289641 -0.000156465 0.000953915 4 6 0.000873468 -0.001570257 0.000154582 5 1 0.000209058 -0.000107925 0.000372258 6 1 -0.000556990 0.000533334 0.000074409 7 6 -0.000873468 0.001570257 -0.000154582 8 1 -0.000209058 0.000107925 -0.000372258 9 1 0.000556990 -0.000533334 -0.000074409 10 6 -0.001758588 0.000669592 -0.001421385 11 1 0.000447186 0.000383783 0.000091140 12 6 0.001758588 -0.000669592 0.001421385 13 6 -0.000056288 -0.000518017 0.000675572 14 1 -0.000289641 0.000156465 -0.000953915 15 1 0.000004803 0.000667297 -0.000442221 16 1 -0.000447186 -0.000383783 -0.000091140 ------------------------------------------------------------------- Cartesian Forces: Max 0.001758588 RMS 0.000717365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000972179 RMS 0.000424377 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -6.90D-04 DEPred=-8.60D-04 R= 8.03D-01 TightC=F SS= 1.41D+00 RLast= 7.39D-01 DXNew= 1.4270D+00 2.2166D+00 Trust test= 8.03D-01 RLast= 7.39D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00179 0.00237 0.00237 0.01265 0.01537 Eigenvalues --- 0.02681 0.02681 0.02693 0.02977 0.04107 Eigenvalues --- 0.04175 0.05384 0.05451 0.08916 0.09077 Eigenvalues --- 0.12599 0.12830 0.15806 0.15990 0.16000 Eigenvalues --- 0.16000 0.16015 0.16034 0.20592 0.21945 Eigenvalues --- 0.22003 0.22571 0.27520 0.28519 0.29020 Eigenvalues --- 0.37093 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37284 0.37394 Eigenvalues --- 0.53930 0.62269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.55335246D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97535 0.02465 Iteration 1 RMS(Cart)= 0.03528922 RMS(Int)= 0.00047685 Iteration 2 RMS(Cart)= 0.00078241 RMS(Int)= 0.00008534 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00008534 ClnCor: largest displacement from symmetrization is 2.77D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03190 -0.00035 0.00001 -0.00109 -0.00108 2.03082 R2 2.02880 -0.00010 -0.00001 -0.00018 -0.00019 2.02861 R3 2.48763 -0.00062 -0.00005 -0.00153 -0.00158 2.48605 R4 2.05015 0.00044 -0.00001 0.00122 0.00121 2.05136 R5 2.05084 -0.00040 0.00000 -0.00108 -0.00108 2.04976 R6 2.93903 -0.00058 -0.00007 -0.00108 -0.00115 2.93789 R7 2.84738 0.00097 0.00025 0.00197 0.00223 2.84961 R8 2.05015 0.00044 -0.00001 0.00122 0.00121 2.05136 R9 2.05084 -0.00040 0.00000 -0.00108 -0.00108 2.04976 R10 2.84738 0.00097 0.00025 0.00197 0.00223 2.84961 R11 2.03553 -0.00018 -0.00003 -0.00038 -0.00041 2.03512 R12 2.48763 -0.00062 -0.00005 -0.00153 -0.00158 2.48605 R13 2.03553 -0.00018 -0.00003 -0.00038 -0.00041 2.03512 R14 2.02880 -0.00010 -0.00001 -0.00018 -0.00019 2.02861 R15 2.03190 -0.00035 0.00001 -0.00109 -0.00108 2.03082 A1 2.02273 0.00096 0.00014 0.00564 0.00572 2.02845 A2 2.12960 -0.00050 -0.00010 -0.00288 -0.00303 2.12657 A3 2.13084 -0.00046 -0.00004 -0.00266 -0.00276 2.12807 A4 1.87772 0.00018 0.00003 0.00233 0.00236 1.88008 A5 1.88827 -0.00007 -0.00001 0.00166 0.00165 1.88992 A6 1.92177 0.00004 0.00011 0.00088 0.00099 1.92276 A7 1.90844 0.00011 -0.00001 0.00046 0.00045 1.90888 A8 1.92667 -0.00054 -0.00014 -0.00625 -0.00640 1.92027 A9 1.93952 0.00029 0.00002 0.00112 0.00114 1.94065 A10 1.88827 -0.00007 -0.00001 0.00166 0.00165 1.88992 A11 1.90844 0.00011 -0.00001 0.00046 0.00045 1.90888 A12 1.93952 0.00029 0.00002 0.00112 0.00114 1.94065 A13 1.87772 0.00018 0.00003 0.00233 0.00236 1.88008 A14 1.92177 0.00004 0.00011 0.00088 0.00099 1.92276 A15 1.92667 -0.00054 -0.00014 -0.00625 -0.00640 1.92027 A16 2.17887 -0.00006 -0.00020 0.00125 0.00078 2.17964 A17 2.08967 -0.00023 0.00002 -0.00120 -0.00146 2.08820 A18 2.01376 0.00032 0.00019 0.00166 0.00157 2.01534 A19 2.17887 -0.00006 -0.00020 0.00125 0.00078 2.17964 A20 2.01376 0.00032 0.00019 0.00166 0.00157 2.01534 A21 2.08967 -0.00023 0.00002 -0.00120 -0.00146 2.08820 A22 2.13084 -0.00046 -0.00004 -0.00266 -0.00276 2.12807 A23 2.12960 -0.00050 -0.00010 -0.00288 -0.00303 2.12657 A24 2.02273 0.00096 0.00014 0.00564 0.00572 2.02845 D1 -0.03861 0.00030 0.00002 0.02297 0.02297 -0.01564 D2 -3.13276 -0.00038 -0.00057 -0.02277 -0.02331 3.12711 D3 3.09706 0.00096 0.00047 0.04304 0.04349 3.14055 D4 0.00291 0.00028 -0.00012 -0.00269 -0.00279 0.00012 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 1.10132 -0.00023 -0.00003 -0.00396 -0.00399 1.09733 D7 -1.02987 0.00018 0.00014 0.00285 0.00300 -1.02687 D8 -1.10132 0.00023 0.00003 0.00396 0.00399 -1.09733 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.01040 0.00041 0.00017 0.00682 0.00699 1.01739 D11 1.02987 -0.00018 -0.00014 -0.00285 -0.00300 1.02687 D12 -1.01040 -0.00041 -0.00017 -0.00682 -0.00699 -1.01739 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 2.23894 -0.00044 0.00493 -0.08173 -0.07681 2.16213 D15 -0.94824 0.00020 0.00550 -0.03784 -0.03233 -0.98057 D16 0.16824 -0.00035 0.00492 -0.08128 -0.07637 0.09187 D17 -3.01894 0.00029 0.00548 -0.03740 -0.03190 -3.05084 D18 -1.95232 -0.00032 0.00501 -0.07836 -0.07336 -2.02568 D19 1.14368 0.00032 0.00558 -0.03447 -0.02888 1.11479 D20 1.95232 0.00032 -0.00501 0.07836 0.07336 2.02568 D21 -1.14368 -0.00032 -0.00558 0.03447 0.02888 -1.11479 D22 -2.23894 0.00044 -0.00493 0.08173 0.07681 -2.16213 D23 0.94824 -0.00020 -0.00550 0.03784 0.03233 0.98057 D24 -0.16824 0.00035 -0.00492 0.08128 0.07637 -0.09187 D25 3.01894 -0.00029 -0.00548 0.03740 0.03190 3.05084 D26 -3.09706 -0.00096 -0.00047 -0.04304 -0.04349 -3.14055 D27 0.03861 -0.00030 -0.00002 -0.02297 -0.02297 0.01564 D28 -0.00291 -0.00028 0.00012 0.00269 0.00279 -0.00012 D29 3.13276 0.00038 0.00057 0.02277 0.02331 -3.12711 Item Value Threshold Converged? Maximum Force 0.000972 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.067782 0.001800 NO RMS Displacement 0.035113 0.001200 NO Predicted change in Energy=-1.380316D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086271 2.952438 -0.333539 2 1 0 0.749118 2.942563 -1.179373 3 1 0 -0.397072 3.887005 -0.120587 4 6 0 0.532975 0.539781 0.169762 5 1 0 1.071427 0.219732 1.056343 6 1 0 1.247331 0.608338 -0.643590 7 6 0 -0.532975 -0.539781 -0.169762 8 1 0 -1.071427 -0.219732 -1.056343 9 1 0 -1.247331 -0.608338 0.643590 10 6 0 -0.108708 1.883427 0.408017 11 1 0 -0.770740 1.936703 1.255763 12 6 0 0.108708 -1.883427 -0.408017 13 6 0 -0.086271 -2.952438 0.333539 14 1 0 0.397072 -3.887005 0.120587 15 1 0 -0.749118 -2.942563 1.179373 16 1 0 0.770740 -1.936703 -1.255763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074662 0.000000 3 H 1.073492 1.823938 0.000000 4 C 2.504750 2.764100 3.486144 0.000000 5 H 3.220246 3.537813 4.121959 1.085535 0.000000 6 H 2.634198 2.446198 3.705031 1.084688 1.752635 7 C 3.550476 3.845750 4.429144 1.554663 2.157382 8 H 3.453313 3.650976 4.265639 2.157382 3.041116 9 H 3.925863 4.462947 4.638428 2.170755 2.496538 10 C 1.315563 2.092234 2.092104 1.507948 2.140310 11 H 2.071731 3.041646 2.416122 2.197831 2.526131 12 C 4.836491 4.929026 5.799683 2.527008 2.737600 13 C 5.944941 6.143111 6.861546 3.550476 3.453313 14 H 6.861546 6.961094 7.818188 4.429144 4.265639 15 H 6.143111 6.514837 6.961094 3.845750 3.650976 16 H 5.022220 4.879912 6.047147 2.867338 3.175918 6 7 8 9 10 6 H 0.000000 7 C 2.170755 0.000000 8 H 2.496538 1.085535 0.000000 9 H 3.059489 1.084688 1.752635 0.000000 10 C 2.137890 2.527008 2.737600 2.749700 0.000000 11 H 3.073225 2.867338 3.175918 2.660663 1.076939 12 C 2.749700 1.507948 2.140310 2.137890 3.860360 13 C 3.925863 2.504750 3.220246 2.634198 4.836491 14 H 4.638428 3.486144 4.121959 3.705031 5.799683 15 H 4.462947 2.764100 3.537813 2.446198 4.929026 16 H 2.660663 2.197831 2.526131 3.073225 4.258520 11 12 13 14 15 11 H 0.000000 12 C 4.258520 0.000000 13 C 5.022220 1.315563 0.000000 14 H 6.047147 2.092104 1.073492 0.000000 15 H 4.879912 2.092234 1.074662 1.823938 0.000000 16 H 4.866950 1.076939 2.071731 2.416122 3.041646 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 0.086271 2.952438 -0.333539 2 1 0 0.749118 2.942563 -1.179373 3 1 0 -0.397072 3.887005 -0.120587 4 6 0 0.532975 0.539781 0.169762 5 1 0 1.071427 0.219732 1.056343 6 1 0 1.247331 0.608338 -0.643590 7 6 0 -0.532975 -0.539781 -0.169762 8 1 0 -1.071427 -0.219732 -1.056343 9 1 0 -1.247331 -0.608338 0.643590 10 6 0 -0.108708 1.883427 0.408017 11 1 0 -0.770740 1.936703 1.255763 12 6 0 0.108708 -1.883427 -0.408017 13 6 0 -0.086271 -2.952438 0.333539 14 1 0 0.397072 -3.887005 0.120587 15 1 0 -0.749118 -2.942563 1.179373 16 1 0 0.770740 -1.936703 -1.255763 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0434376 1.3612743 1.3434151 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0734261914 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.46D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "app_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001264 0.001519 -0.000871 Ang= 0.25 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.692495375 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0018 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 0.000631880 0.000904238 -0.000292849 2 1 -0.000275340 -0.000191460 -0.000248237 3 1 -0.000359867 -0.000247376 -0.000136987 4 6 -0.001337040 -0.000894252 -0.000773393 5 1 -0.000125782 0.000345355 0.000170037 6 1 0.000021934 0.000038611 -0.000031738 7 6 0.001337040 0.000894252 0.000773393 8 1 0.000125782 -0.000345355 -0.000170037 9 1 -0.000021934 -0.000038611 0.000031738 10 6 0.001099028 0.000352509 0.001707192 11 1 -0.000479059 -0.000164349 -0.000314343 12 6 -0.001099028 -0.000352509 -0.001707192 13 6 -0.000631880 -0.000904238 0.000292849 14 1 0.000359867 0.000247376 0.000136987 15 1 0.000275340 0.000191460 0.000248237 16 1 0.000479059 0.000164349 0.000314343 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707192 RMS 0.000633794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000902978 RMS 0.000318846 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -6.20D-05 DEPred=-1.38D-04 R= 4.49D-01 Trust test= 4.49D-01 RLast= 2.15D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00199 0.00237 0.00237 0.01260 0.01781 Eigenvalues --- 0.02628 0.02681 0.02682 0.03649 0.04107 Eigenvalues --- 0.04374 0.05378 0.05436 0.08929 0.09079 Eigenvalues --- 0.12603 0.12961 0.15097 0.15977 0.16000 Eigenvalues --- 0.16000 0.16000 0.16037 0.20644 0.21952 Eigenvalues --- 0.22000 0.22768 0.27098 0.28519 0.28986 Eigenvalues --- 0.37096 0.37180 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37242 0.37281 0.37344 Eigenvalues --- 0.53930 0.62823 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.99863889D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64484 0.34092 0.01424 Iteration 1 RMS(Cart)= 0.01230793 RMS(Int)= 0.00007581 Iteration 2 RMS(Cart)= 0.00010730 RMS(Int)= 0.00001764 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001764 ClnCor: largest displacement from symmetrization is 2.25D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03082 0.00003 0.00039 -0.00033 0.00006 2.03087 R2 2.02861 -0.00008 0.00006 -0.00027 -0.00021 2.02840 R3 2.48605 0.00076 0.00053 0.00077 0.00131 2.48736 R4 2.05136 -0.00003 -0.00043 0.00040 -0.00003 2.05133 R5 2.04976 0.00004 0.00038 -0.00044 -0.00006 2.04970 R6 2.93789 -0.00045 0.00037 -0.00212 -0.00176 2.93613 R7 2.84961 0.00043 -0.00064 0.00258 0.00194 2.85155 R8 2.05136 -0.00003 -0.00043 0.00040 -0.00003 2.05133 R9 2.04976 0.00004 0.00038 -0.00044 -0.00006 2.04970 R10 2.84961 0.00043 -0.00064 0.00258 0.00194 2.85155 R11 2.03512 0.00004 0.00013 -0.00014 -0.00002 2.03510 R12 2.48605 0.00076 0.00053 0.00077 0.00131 2.48736 R13 2.03512 0.00004 0.00013 -0.00014 -0.00002 2.03510 R14 2.02861 -0.00008 0.00006 -0.00027 -0.00021 2.02840 R15 2.03082 0.00003 0.00039 -0.00033 0.00006 2.03087 A1 2.02845 0.00017 -0.00195 0.00323 0.00128 2.02973 A2 2.12657 0.00000 0.00102 -0.00129 -0.00027 2.12630 A3 2.12807 -0.00016 0.00096 -0.00187 -0.00092 2.12715 A4 1.88008 0.00017 -0.00082 0.00113 0.00031 1.88039 A5 1.88992 -0.00002 -0.00059 0.00132 0.00073 1.89065 A6 1.92276 -0.00057 -0.00029 -0.00209 -0.00238 1.92038 A7 1.90888 -0.00028 -0.00016 -0.00033 -0.00049 1.90839 A8 1.92027 -0.00022 0.00219 -0.00299 -0.00080 1.91947 A9 1.94065 0.00090 -0.00039 0.00298 0.00259 1.94324 A10 1.88992 -0.00002 -0.00059 0.00132 0.00073 1.89065 A11 1.90888 -0.00028 -0.00016 -0.00033 -0.00049 1.90839 A12 1.94065 0.00090 -0.00039 0.00298 0.00259 1.94324 A13 1.88008 0.00017 -0.00082 0.00113 0.00031 1.88039 A14 1.92276 -0.00057 -0.00029 -0.00209 -0.00238 1.92038 A15 1.92027 -0.00022 0.00219 -0.00299 -0.00080 1.91947 A16 2.17964 -0.00015 -0.00039 -0.00076 -0.00109 2.17855 A17 2.08820 0.00008 0.00053 -0.00029 0.00030 2.08850 A18 2.01534 0.00007 -0.00045 0.00105 0.00066 2.01600 A19 2.17964 -0.00015 -0.00039 -0.00076 -0.00109 2.17855 A20 2.01534 0.00007 -0.00045 0.00105 0.00066 2.01600 A21 2.08820 0.00008 0.00053 -0.00029 0.00030 2.08850 A22 2.12807 -0.00016 0.00096 -0.00187 -0.00092 2.12715 A23 2.12657 0.00000 0.00102 -0.00129 -0.00027 2.12630 A24 2.02845 0.00017 -0.00195 0.00323 0.00128 2.02973 D1 -0.01564 0.00011 -0.00815 0.00686 -0.00128 -0.01692 D2 3.12711 0.00059 0.00795 0.00797 0.01591 -3.14016 D3 3.14055 -0.00060 -0.01518 0.00100 -0.01417 3.12638 D4 0.00012 -0.00012 0.00092 0.00211 0.00302 0.00314 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.09733 -0.00004 0.00140 -0.00191 -0.00051 1.09682 D7 -1.02687 -0.00016 -0.00098 0.00012 -0.00086 -1.02772 D8 -1.09733 0.00004 -0.00140 0.00191 0.00051 -1.09682 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.01739 -0.00013 -0.00238 0.00204 -0.00035 1.01704 D11 1.02687 0.00016 0.00098 -0.00012 0.00086 1.02772 D12 -1.01739 0.00013 0.00238 -0.00204 0.00035 -1.01704 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 2.16213 0.00011 0.03013 -0.00463 0.02551 2.18764 D15 -0.98057 -0.00036 0.01466 -0.00570 0.00895 -0.97162 D16 0.09187 0.00039 0.02997 -0.00289 0.02708 0.11895 D17 -3.05084 -0.00007 0.01450 -0.00396 0.01053 -3.04031 D18 -2.02568 0.00029 0.02895 -0.00243 0.02653 -1.99916 D19 1.11479 -0.00017 0.01348 -0.00350 0.00998 1.12477 D20 2.02568 -0.00029 -0.02895 0.00243 -0.02653 1.99916 D21 -1.11479 0.00017 -0.01348 0.00350 -0.00998 -1.12477 D22 -2.16213 -0.00011 -0.03013 0.00463 -0.02551 -2.18764 D23 0.98057 0.00036 -0.01466 0.00570 -0.00895 0.97162 D24 -0.09187 -0.00039 -0.02997 0.00289 -0.02708 -0.11895 D25 3.05084 0.00007 -0.01450 0.00396 -0.01053 3.04031 D26 -3.14055 0.00060 0.01518 -0.00100 0.01417 -3.12638 D27 0.01564 -0.00011 0.00815 -0.00686 0.00128 0.01692 D28 -0.00012 0.00012 -0.00092 -0.00211 -0.00302 -0.00314 D29 -3.12711 -0.00059 -0.00795 -0.00797 -0.01591 3.14016 Item Value Threshold Converged? Maximum Force 0.000903 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.025423 0.001800 NO RMS Displacement 0.012327 0.001200 NO Predicted change in Energy=-3.981325D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085546 2.948000 -0.333246 2 1 0 0.735935 2.930715 -1.188617 3 1 0 -0.401795 3.881477 -0.125244 4 6 0 0.533549 0.536199 0.177026 5 1 0 1.063170 0.209997 1.066659 6 1 0 1.254768 0.605543 -0.630137 7 6 0 -0.533549 -0.536199 -0.177026 8 1 0 -1.063170 -0.209997 -1.066659 9 1 0 -1.254768 -0.605543 0.630137 10 6 0 -0.101228 1.883719 0.418384 11 1 0 -0.762027 1.939793 1.266900 12 6 0 0.101228 -1.883719 -0.418384 13 6 0 -0.085546 -2.948000 0.333246 14 1 0 0.401795 -3.881477 0.125244 15 1 0 -0.735935 -2.930715 1.188617 16 1 0 0.762027 -1.939793 -1.266900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074692 0.000000 3 H 1.073380 1.824594 0.000000 4 C 2.505567 2.763991 3.486706 0.000000 5 H 3.226786 3.549036 4.128744 1.085519 0.000000 6 H 2.634830 2.446939 3.705518 1.084656 1.752793 7 C 3.542221 3.828107 4.419944 1.553735 2.157098 8 H 3.439533 3.621563 4.250157 2.157098 3.041177 9 H 3.918191 4.447009 4.629419 2.169554 2.495695 10 C 1.316255 2.092724 2.092106 1.508975 2.139493 11 H 2.072518 3.042265 2.416189 2.199185 2.522625 12 C 4.832495 4.916796 5.794519 2.529312 2.741228 13 C 5.936018 6.127821 6.852152 3.542221 3.439533 14 H 6.852152 6.945778 7.808455 4.419944 4.250157 15 H 6.127821 6.494151 6.945778 3.828107 3.621563 16 H 5.021938 4.871207 6.045250 2.875354 3.187127 6 7 8 9 10 6 H 0.000000 7 C 2.169554 0.000000 8 H 2.495695 1.085519 0.000000 9 H 3.058233 1.084656 1.752793 0.000000 10 C 2.138189 2.529312 2.741228 2.751712 0.000000 11 H 3.073505 2.875354 3.187127 2.669643 1.076931 12 C 2.751712 1.508975 2.139493 2.138189 3.864552 13 C 3.918191 2.505567 3.226786 2.634830 4.832495 14 H 4.629419 3.486706 4.128744 3.705518 5.794519 15 H 4.447009 2.763991 3.549036 2.446939 4.916796 16 H 2.669643 2.199185 2.522625 3.073505 4.266689 11 12 13 14 15 11 H 0.000000 12 C 4.266689 0.000000 13 C 5.021938 1.316255 0.000000 14 H 6.045250 2.092106 1.073380 0.000000 15 H 4.871207 2.092724 1.074692 1.824594 0.000000 16 H 4.877916 1.076931 2.072518 2.416189 3.042265 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 0.085546 2.948000 -0.333246 2 1 0 0.735935 2.930715 -1.188617 3 1 0 -0.401795 3.881477 -0.125244 4 6 0 0.533549 0.536199 0.177026 5 1 0 1.063170 0.209997 1.066659 6 1 0 1.254768 0.605543 -0.630137 7 6 0 -0.533549 -0.536199 -0.177026 8 1 0 -1.063170 -0.209997 -1.066659 9 1 0 -1.254768 -0.605543 0.630137 10 6 0 -0.101228 1.883719 0.418384 11 1 0 -0.762027 1.939793 1.266900 12 6 0 0.101228 -1.883719 -0.418384 13 6 0 -0.085546 -2.948000 0.333246 14 1 0 0.401795 -3.881477 0.125244 15 1 0 -0.735935 -2.930715 1.188617 16 1 0 0.762027 -1.939793 -1.266900 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8889958 1.3636990 1.3465956 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0729200670 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.51D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "app_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000542 -0.000290 0.000347 Ang= -0.08 deg. 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 (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.692534140 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0018 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 -0.000081523 -0.000162942 -0.000081507 2 1 0.000072282 0.000008208 0.000083893 3 1 -0.000018937 -0.000021619 0.000021421 4 6 -0.000317943 -0.000258637 -0.000310515 5 1 -0.000014744 0.000078140 0.000014533 6 1 0.000109539 0.000062230 0.000000848 7 6 0.000317943 0.000258637 0.000310515 8 1 0.000014744 -0.000078140 -0.000014533 9 1 -0.000109539 -0.000062230 -0.000000848 10 6 0.000099336 0.000074149 0.000049448 11 1 0.000022911 -0.000007703 0.000024706 12 6 -0.000099336 -0.000074149 -0.000049448 13 6 0.000081523 0.000162942 0.000081507 14 1 0.000018937 0.000021619 -0.000021421 15 1 -0.000072282 -0.000008208 -0.000083893 16 1 -0.000022911 0.000007703 -0.000024706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317943 RMS 0.000122350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291071 RMS 0.000065919 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -3.88D-05 DEPred=-3.98D-05 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 7.58D-02 DXNew= 2.4000D+00 2.2726D-01 Trust test= 9.74D-01 RLast= 7.58D-02 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00201 0.00237 0.00237 0.01260 0.01744 Eigenvalues --- 0.02681 0.02681 0.02807 0.03942 0.04093 Eigenvalues --- 0.04279 0.05373 0.05428 0.08590 0.08955 Eigenvalues --- 0.12619 0.13002 0.14825 0.15963 0.15998 Eigenvalues --- 0.16000 0.16000 0.16034 0.20522 0.21956 Eigenvalues --- 0.22000 0.22698 0.27379 0.28519 0.29318 Eigenvalues --- 0.37096 0.37197 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37257 0.37297 0.37349 Eigenvalues --- 0.53930 0.63347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-7.69051023D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89551 0.06141 0.04878 -0.00570 Iteration 1 RMS(Cart)= 0.00122409 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 ClnCor: largest displacement from symmetrization is 1.21D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03087 -0.00002 0.00004 -0.00010 -0.00006 2.03081 R2 2.02840 -0.00001 0.00003 -0.00006 -0.00003 2.02837 R3 2.48736 -0.00016 -0.00006 -0.00009 -0.00015 2.48721 R4 2.05133 -0.00002 -0.00005 0.00001 -0.00004 2.05129 R5 2.04970 0.00008 0.00005 0.00011 0.00017 2.04987 R6 2.93613 -0.00029 0.00025 -0.00132 -0.00107 2.93506 R7 2.85155 -0.00012 -0.00036 0.00007 -0.00028 2.85126 R8 2.05133 -0.00002 -0.00005 0.00001 -0.00004 2.05129 R9 2.04970 0.00008 0.00005 0.00011 0.00017 2.04987 R10 2.85155 -0.00012 -0.00036 0.00007 -0.00028 2.85126 R11 2.03510 0.00001 0.00003 -0.00001 0.00001 2.03512 R12 2.48736 -0.00016 -0.00006 -0.00009 -0.00015 2.48721 R13 2.03510 0.00001 0.00003 -0.00001 0.00001 2.03512 R14 2.02840 -0.00001 0.00003 -0.00006 -0.00003 2.02837 R15 2.03087 -0.00002 0.00004 -0.00010 -0.00006 2.03081 A1 2.02973 0.00004 -0.00041 0.00072 0.00031 2.03004 A2 2.12630 -0.00001 0.00018 -0.00024 -0.00006 2.12624 A3 2.12715 -0.00003 0.00023 -0.00048 -0.00026 2.12690 A4 1.88039 -0.00002 -0.00014 0.00000 -0.00014 1.88025 A5 1.89065 0.00003 -0.00015 0.00022 0.00008 1.89073 A6 1.92038 -0.00006 0.00018 -0.00124 -0.00106 1.91932 A7 1.90839 0.00009 0.00003 0.00104 0.00107 1.90946 A8 1.91947 -0.00002 0.00039 -0.00039 0.00001 1.91948 A9 1.94324 -0.00002 -0.00032 0.00038 0.00006 1.94330 A10 1.89065 0.00003 -0.00015 0.00022 0.00008 1.89073 A11 1.90839 0.00009 0.00003 0.00104 0.00107 1.90946 A12 1.94324 -0.00002 -0.00032 0.00038 0.00006 1.94330 A13 1.88039 -0.00002 -0.00014 0.00000 -0.00014 1.88025 A14 1.92038 -0.00006 0.00018 -0.00124 -0.00106 1.91932 A15 1.91947 -0.00002 0.00039 -0.00039 0.00001 1.91948 A16 2.17855 -0.00007 0.00013 -0.00048 -0.00035 2.17820 A17 2.08850 0.00005 0.00003 0.00023 0.00026 2.08876 A18 2.01600 0.00002 -0.00018 0.00024 0.00007 2.01607 A19 2.17855 -0.00007 0.00013 -0.00048 -0.00035 2.17820 A20 2.01600 0.00002 -0.00018 0.00024 0.00007 2.01607 A21 2.08850 0.00005 0.00003 0.00023 0.00026 2.08876 A22 2.12715 -0.00003 0.00023 -0.00048 -0.00026 2.12690 A23 2.12630 -0.00001 0.00018 -0.00024 -0.00006 2.12624 A24 2.02973 0.00004 -0.00041 0.00072 0.00031 2.03004 D1 -0.01692 -0.00010 -0.00086 -0.00238 -0.00323 -0.02015 D2 -3.14016 -0.00009 -0.00053 -0.00166 -0.00219 3.14084 D3 3.12638 -0.00001 -0.00050 -0.00019 -0.00069 3.12569 D4 0.00314 0.00000 -0.00017 0.00052 0.00036 0.00349 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.09682 -0.00004 0.00023 -0.00069 -0.00046 1.09636 D7 -1.02772 -0.00006 -0.00007 -0.00116 -0.00123 -1.02896 D8 -1.09682 0.00004 -0.00023 0.00069 0.00046 -1.09636 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.01704 -0.00002 -0.00030 -0.00047 -0.00077 1.01627 D11 1.02772 0.00006 0.00007 0.00116 0.00123 1.02896 D12 -1.01704 0.00002 0.00030 0.00047 0.00077 -1.01627 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 2.18764 -0.00002 -0.00050 -0.00038 -0.00088 2.18676 D15 -0.97162 -0.00003 -0.00081 -0.00107 -0.00188 -0.97350 D16 0.11895 0.00006 -0.00068 0.00062 -0.00005 0.11890 D17 -3.04031 0.00004 -0.00099 -0.00006 -0.00106 -3.04137 D18 -1.99916 -0.00003 -0.00077 -0.00068 -0.00145 -2.00060 D19 1.12477 -0.00005 -0.00109 -0.00136 -0.00245 1.12232 D20 1.99916 0.00003 0.00077 0.00068 0.00145 2.00060 D21 -1.12477 0.00005 0.00109 0.00136 0.00245 -1.12232 D22 -2.18764 0.00002 0.00050 0.00038 0.00088 -2.18676 D23 0.97162 0.00003 0.00081 0.00107 0.00188 0.97350 D24 -0.11895 -0.00006 0.00068 -0.00062 0.00005 -0.11890 D25 3.04031 -0.00004 0.00099 0.00006 0.00106 3.04137 D26 -3.12638 0.00001 0.00050 0.00019 0.00069 -3.12569 D27 0.01692 0.00010 0.00086 0.00238 0.00323 0.02015 D28 -0.00314 0.00000 0.00017 -0.00052 -0.00036 -0.00349 D29 3.14016 0.00009 0.00053 0.00166 0.00219 -3.14084 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.003737 0.001800 NO RMS Displacement 0.001224 0.001200 NO Predicted change in Energy=-1.332803D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085491 2.947762 -0.333457 2 1 0 0.737913 2.931232 -1.187253 3 1 0 -0.402257 3.880987 -0.125362 4 6 0 0.533463 0.536223 0.175968 5 1 0 1.063836 0.211080 1.065515 6 1 0 1.254412 0.605902 -0.631525 7 6 0 -0.533463 -0.536223 -0.175968 8 1 0 -1.063836 -0.211080 -1.065515 9 1 0 -1.254412 -0.605902 0.631525 10 6 0 -0.101232 1.883483 0.418051 11 1 0 -0.762501 1.939015 1.266247 12 6 0 0.101232 -1.883483 -0.418051 13 6 0 -0.085491 -2.947762 0.333457 14 1 0 0.402257 -3.880987 0.125362 15 1 0 -0.737913 -2.931232 1.187253 16 1 0 0.762501 -1.939015 -1.266247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074661 0.000000 3 H 1.073365 1.824729 0.000000 4 C 2.505137 2.763375 3.486233 0.000000 5 H 3.225478 3.546889 4.127450 1.085498 0.000000 6 H 2.634298 2.445969 3.704988 1.084743 1.752754 7 C 3.542041 3.829143 4.419448 1.553167 2.156642 8 H 3.440224 3.624258 4.250481 2.156642 3.040805 9 H 3.918553 4.448441 4.629387 2.169902 2.496013 10 C 1.316176 2.092593 2.091875 1.508824 2.138580 11 H 2.072610 3.042269 2.416114 2.199103 2.522214 12 C 4.832011 4.917165 5.793814 2.528766 2.741308 13 C 5.935588 6.128060 6.851472 3.542041 3.440224 14 H 6.851472 6.945643 7.807583 4.419448 4.250481 15 H 6.128060 6.494985 6.945643 3.829143 3.624258 16 H 5.020859 4.870950 6.044064 2.873890 3.186036 6 7 8 9 10 6 H 0.000000 7 C 2.169902 0.000000 8 H 2.496013 1.085498 0.000000 9 H 3.059078 1.084743 1.752754 0.000000 10 C 2.138128 2.528766 2.741308 2.751806 0.000000 11 H 3.073543 2.873890 3.186036 2.668605 1.076939 12 C 2.751806 1.508824 2.138580 2.138128 3.863947 13 C 3.918553 2.505137 3.225478 2.634298 4.832011 14 H 4.629387 3.486233 4.127450 3.704988 5.793814 15 H 4.448441 2.763375 3.546889 2.445969 4.917165 16 H 2.668605 2.199103 2.522214 3.073543 4.265488 11 12 13 14 15 11 H 0.000000 12 C 4.265488 0.000000 13 C 5.020859 1.316176 0.000000 14 H 6.044064 2.091875 1.073365 0.000000 15 H 4.870950 2.092593 1.074661 1.824729 0.000000 16 H 4.876297 1.076939 2.072610 2.416114 3.042269 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 0.085491 2.947762 -0.333457 2 1 0 0.737913 2.931232 -1.187253 3 1 0 -0.402257 3.880987 -0.125362 4 6 0 0.533463 0.536223 0.175968 5 1 0 1.063836 0.211080 1.065515 6 1 0 1.254412 0.605902 -0.631525 7 6 0 -0.533463 -0.536223 -0.175968 8 1 0 -1.063836 -0.211080 -1.065515 9 1 0 -1.254412 -0.605902 0.631525 10 6 0 -0.101232 1.883483 0.418051 11 1 0 -0.762501 1.939015 1.266247 12 6 0 0.101232 -1.883483 -0.418051 13 6 0 -0.085491 -2.947762 0.333457 14 1 0 0.402257 -3.880987 0.125362 15 1 0 -0.737913 -2.931232 1.187253 16 1 0 0.762501 -1.939015 -1.266247 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8983015 1.3639931 1.3467955 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0951837237 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "app_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000039 -0.000104 -0.000004 Ang= 0.01 deg. 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 (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.692535162 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0018 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 0.000048121 0.000002632 0.000077940 2 1 -0.000034249 -0.000009673 -0.000016010 3 1 -0.000005586 0.000011274 -0.000012018 4 6 -0.000100029 -0.000091977 0.000031778 5 1 0.000046569 -0.000023627 0.000011493 6 1 0.000004634 -0.000002625 0.000004224 7 6 0.000100029 0.000091977 -0.000031778 8 1 -0.000046569 0.000023627 -0.000011493 9 1 -0.000004634 0.000002625 -0.000004224 10 6 -0.000042644 0.000036384 -0.000093838 11 1 0.000007042 -0.000006247 -0.000002422 12 6 0.000042644 -0.000036384 0.000093838 13 6 -0.000048121 -0.000002632 -0.000077940 14 1 0.000005586 -0.000011274 0.000012018 15 1 0.000034249 0.000009673 0.000016010 16 1 -0.000007042 0.000006247 0.000002422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100029 RMS 0.000043130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109941 RMS 0.000021751 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.02D-06 DEPred=-1.33D-06 R= 7.67D-01 TightC=F SS= 1.41D+00 RLast= 8.38D-03 DXNew= 2.4000D+00 2.5134D-02 Trust test= 7.67D-01 RLast= 8.38D-03 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00199 0.00237 0.00237 0.01260 0.01872 Eigenvalues --- 0.02681 0.02681 0.02971 0.04091 0.04135 Eigenvalues --- 0.04669 0.05371 0.05529 0.08344 0.08959 Eigenvalues --- 0.12620 0.12990 0.14811 0.15921 0.15998 Eigenvalues --- 0.16000 0.16000 0.16074 0.20746 0.21956 Eigenvalues --- 0.22000 0.22564 0.26863 0.28513 0.28519 Eigenvalues --- 0.37027 0.37195 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37301 0.37695 Eigenvalues --- 0.53930 0.62917 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.99963190D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85042 0.16600 -0.00620 -0.00863 -0.00159 Iteration 1 RMS(Cart)= 0.00023454 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000037 ClnCor: largest displacement from symmetrization is 8.01D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03081 -0.00001 0.00000 -0.00002 -0.00003 2.03079 R2 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 R3 2.48721 -0.00002 0.00003 -0.00010 -0.00007 2.48714 R4 2.05129 0.00004 0.00002 0.00007 0.00009 2.05139 R5 2.04987 0.00000 -0.00004 0.00006 0.00002 2.04989 R6 2.93506 -0.00011 0.00012 -0.00055 -0.00043 2.93464 R7 2.85126 0.00003 0.00008 -0.00002 0.00006 2.85132 R8 2.05129 0.00004 0.00002 0.00007 0.00009 2.05139 R9 2.04987 0.00000 -0.00004 0.00006 0.00002 2.04989 R10 2.85126 0.00003 0.00008 -0.00002 0.00006 2.85132 R11 2.03512 -0.00001 0.00000 -0.00001 -0.00001 2.03511 R12 2.48721 -0.00002 0.00003 -0.00010 -0.00007 2.48714 R13 2.03512 -0.00001 0.00000 -0.00001 -0.00001 2.03511 R14 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 R15 2.03081 -0.00001 0.00000 -0.00002 -0.00003 2.03079 A1 2.03004 -0.00001 0.00002 -0.00004 -0.00001 2.03003 A2 2.12624 -0.00001 -0.00002 -0.00002 -0.00004 2.12620 A3 2.12690 0.00002 0.00000 0.00006 0.00006 2.12695 A4 1.88025 -0.00001 0.00005 -0.00024 -0.00019 1.88006 A5 1.89073 0.00001 0.00002 0.00011 0.00013 1.89086 A6 1.91932 0.00002 0.00012 0.00001 0.00014 1.91946 A7 1.90946 0.00000 -0.00016 0.00017 0.00001 1.90948 A8 1.91948 0.00000 -0.00007 -0.00004 -0.00011 1.91937 A9 1.94330 -0.00001 0.00004 -0.00003 0.00001 1.94331 A10 1.89073 0.00001 0.00002 0.00011 0.00013 1.89086 A11 1.90946 0.00000 -0.00016 0.00017 0.00001 1.90948 A12 1.94330 -0.00001 0.00004 -0.00003 0.00001 1.94331 A13 1.88025 -0.00001 0.00005 -0.00024 -0.00019 1.88006 A14 1.91932 0.00002 0.00012 0.00001 0.00014 1.91946 A15 1.91948 0.00000 -0.00007 -0.00004 -0.00011 1.91937 A16 2.17820 0.00003 0.00005 0.00007 0.00012 2.17832 A17 2.08876 -0.00001 -0.00005 0.00005 0.00000 2.08876 A18 2.01607 -0.00002 0.00000 -0.00011 -0.00010 2.01596 A19 2.17820 0.00003 0.00005 0.00007 0.00012 2.17832 A20 2.01607 -0.00002 0.00000 -0.00011 -0.00010 2.01596 A21 2.08876 -0.00001 -0.00005 0.00005 0.00000 2.08876 A22 2.12690 0.00002 0.00000 0.00006 0.00006 2.12695 A23 2.12624 -0.00001 -0.00002 -0.00002 -0.00004 2.12620 A24 2.03004 -0.00001 0.00002 -0.00004 -0.00001 2.03003 D1 -0.02015 0.00004 0.00070 0.00043 0.00113 -0.01902 D2 3.14084 0.00003 0.00039 0.00012 0.00051 3.14135 D3 3.12569 0.00000 0.00028 -0.00026 0.00003 3.12572 D4 0.00349 -0.00001 -0.00002 -0.00057 -0.00059 0.00290 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 1.09636 0.00001 0.00002 0.00012 0.00014 1.09651 D7 -1.02896 0.00002 0.00019 0.00007 0.00026 -1.02869 D8 -1.09636 -0.00001 -0.00002 -0.00012 -0.00014 -1.09651 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.01627 0.00001 0.00017 -0.00005 0.00012 1.01639 D11 1.02896 -0.00002 -0.00019 -0.00007 -0.00026 1.02869 D12 -1.01627 -0.00001 -0.00017 0.00005 -0.00012 -1.01639 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 2.18676 -0.00001 -0.00055 -0.00038 -0.00093 2.18583 D15 -0.97350 0.00000 -0.00026 -0.00008 -0.00033 -0.97384 D16 0.11890 -0.00001 -0.00065 -0.00008 -0.00072 0.11817 D17 -3.04137 0.00000 -0.00035 0.00023 -0.00012 -3.04149 D18 -2.00060 0.00000 -0.00042 -0.00025 -0.00067 -2.00127 D19 1.12232 0.00001 -0.00012 0.00005 -0.00007 1.12225 D20 2.00060 0.00000 0.00042 0.00025 0.00067 2.00127 D21 -1.12232 -0.00001 0.00012 -0.00005 0.00007 -1.12225 D22 -2.18676 0.00001 0.00055 0.00038 0.00093 -2.18583 D23 0.97350 0.00000 0.00026 0.00008 0.00033 0.97384 D24 -0.11890 0.00001 0.00065 0.00008 0.00072 -0.11817 D25 3.04137 0.00000 0.00035 -0.00023 0.00012 3.04149 D26 -3.12569 0.00000 -0.00028 0.00026 -0.00003 -3.12572 D27 0.02015 -0.00004 -0.00070 -0.00043 -0.00113 0.01902 D28 -0.00349 0.00001 0.00002 0.00057 0.00059 -0.00290 D29 -3.14084 -0.00003 -0.00039 -0.00012 -0.00051 -3.14135 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000512 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-1.326949D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3162 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0855 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0847 -DE/DX = 0.0 ! ! R6 R(4,7) 1.5532 -DE/DX = -0.0001 ! ! R7 R(4,10) 1.5088 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0855 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0847 -DE/DX = 0.0 ! ! R10 R(7,12) 1.5088 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0769 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3162 -DE/DX = 0.0 ! ! R13 R(12,16) 1.0769 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3127 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.8246 -DE/DX = 0.0 ! ! A3 A(3,1,10) 121.8623 -DE/DX = 0.0 ! ! A4 A(5,4,6) 107.7302 -DE/DX = 0.0 ! ! A5 A(5,4,7) 108.3307 -DE/DX = 0.0 ! ! A6 A(5,4,10) 109.9689 -DE/DX = 0.0 ! ! A7 A(6,4,7) 109.4043 -DE/DX = 0.0 ! ! A8 A(6,4,10) 109.9779 -DE/DX = 0.0 ! ! A9 A(7,4,10) 111.3427 -DE/DX = 0.0 ! ! A10 A(4,7,8) 108.3307 -DE/DX = 0.0 ! ! A11 A(4,7,9) 109.4043 -DE/DX = 0.0 ! ! A12 A(4,7,12) 111.3427 -DE/DX = 0.0 ! ! A13 A(8,7,9) 107.7302 -DE/DX = 0.0 ! ! A14 A(8,7,12) 109.9689 -DE/DX = 0.0 ! ! A15 A(9,7,12) 109.9779 -DE/DX = 0.0 ! ! A16 A(1,10,4) 124.8019 -DE/DX = 0.0 ! ! A17 A(1,10,11) 119.6774 -DE/DX = 0.0 ! ! A18 A(4,10,11) 115.5122 -DE/DX = 0.0 ! ! A19 A(7,12,13) 124.8019 -DE/DX = 0.0 ! ! A20 A(7,12,16) 115.5122 -DE/DX = 0.0 ! ! A21 A(13,12,16) 119.6774 -DE/DX = 0.0 ! ! A22 A(12,13,14) 121.8623 -DE/DX = 0.0 ! ! A23 A(12,13,15) 121.8246 -DE/DX = 0.0 ! ! A24 A(14,13,15) 116.3127 -DE/DX = 0.0 ! ! D1 D(2,1,10,4) -1.1545 -DE/DX = 0.0 ! ! D2 D(2,1,10,11) 179.9568 -DE/DX = 0.0 ! ! D3 D(3,1,10,4) 179.0888 -DE/DX = 0.0 ! ! D4 D(3,1,10,11) 0.2001 -DE/DX = 0.0 ! ! D5 D(5,4,7,8) -180.0 -DE/DX = 0.0 ! ! D6 D(5,4,7,9) 62.8169 -DE/DX = 0.0 ! ! D7 D(5,4,7,12) -58.955 -DE/DX = 0.0 ! ! D8 D(6,4,7,8) -62.8169 -DE/DX = 0.0 ! ! D9 D(6,4,7,9) 180.0 -DE/DX = 0.0 ! ! D10 D(6,4,7,12) 58.2281 -DE/DX = 0.0 ! ! D11 D(10,4,7,8) 58.955 -DE/DX = 0.0 ! ! D12 D(10,4,7,9) -58.2281 -DE/DX = 0.0 ! ! D13 D(10,4,7,12) 180.0 -DE/DX = 0.0 ! ! D14 D(5,4,10,1) 125.2923 -DE/DX = 0.0 ! ! D15 D(5,4,10,11) -55.7775 -DE/DX = 0.0 ! ! D16 D(6,4,10,1) 6.8122 -DE/DX = 0.0 ! ! D17 D(6,4,10,11) -174.2576 -DE/DX = 0.0 ! ! D18 D(7,4,10,1) -114.6261 -DE/DX = 0.0 ! ! D19 D(7,4,10,11) 64.3041 -DE/DX = 0.0 ! ! D20 D(4,7,12,13) 114.6261 -DE/DX = 0.0 ! ! D21 D(4,7,12,16) -64.3041 -DE/DX = 0.0 ! ! D22 D(8,7,12,13) -125.2923 -DE/DX = 0.0 ! ! D23 D(8,7,12,16) 55.7775 -DE/DX = 0.0 ! ! D24 D(9,7,12,13) -6.8122 -DE/DX = 0.0 ! ! D25 D(9,7,12,16) 174.2576 -DE/DX = 0.0 ! ! D26 D(7,12,13,14) -179.0888 -DE/DX = 0.0 ! ! D27 D(7,12,13,15) 1.1545 -DE/DX = 0.0 ! ! D28 D(16,12,13,14) -0.2001 -DE/DX = 0.0 ! ! D29 D(16,12,13,15) -179.9568 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085491 2.947762 -0.333457 2 1 0 0.737913 2.931232 -1.187253 3 1 0 -0.402257 3.880987 -0.125362 4 6 0 0.533463 0.536223 0.175968 5 1 0 1.063836 0.211080 1.065515 6 1 0 1.254412 0.605902 -0.631525 7 6 0 -0.533463 -0.536223 -0.175968 8 1 0 -1.063836 -0.211080 -1.065515 9 1 0 -1.254412 -0.605902 0.631525 10 6 0 -0.101232 1.883483 0.418051 11 1 0 -0.762501 1.939015 1.266247 12 6 0 0.101232 -1.883483 -0.418051 13 6 0 -0.085491 -2.947762 0.333457 14 1 0 0.402257 -3.880987 0.125362 15 1 0 -0.737913 -2.931232 1.187253 16 1 0 0.762501 -1.939015 -1.266247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074661 0.000000 3 H 1.073365 1.824729 0.000000 4 C 2.505137 2.763375 3.486233 0.000000 5 H 3.225478 3.546889 4.127450 1.085498 0.000000 6 H 2.634298 2.445969 3.704988 1.084743 1.752754 7 C 3.542041 3.829143 4.419448 1.553167 2.156642 8 H 3.440224 3.624258 4.250481 2.156642 3.040805 9 H 3.918553 4.448441 4.629387 2.169902 2.496013 10 C 1.316176 2.092593 2.091875 1.508824 2.138580 11 H 2.072610 3.042269 2.416114 2.199103 2.522214 12 C 4.832011 4.917165 5.793814 2.528766 2.741308 13 C 5.935588 6.128060 6.851472 3.542041 3.440224 14 H 6.851472 6.945643 7.807583 4.419448 4.250481 15 H 6.128060 6.494985 6.945643 3.829143 3.624258 16 H 5.020859 4.870950 6.044064 2.873890 3.186036 6 7 8 9 10 6 H 0.000000 7 C 2.169902 0.000000 8 H 2.496013 1.085498 0.000000 9 H 3.059078 1.084743 1.752754 0.000000 10 C 2.138128 2.528766 2.741308 2.751806 0.000000 11 H 3.073543 2.873890 3.186036 2.668605 1.076939 12 C 2.751806 1.508824 2.138580 2.138128 3.863947 13 C 3.918553 2.505137 3.225478 2.634298 4.832011 14 H 4.629387 3.486233 4.127450 3.704988 5.793814 15 H 4.448441 2.763375 3.546889 2.445969 4.917165 16 H 2.668605 2.199103 2.522214 3.073543 4.265488 11 12 13 14 15 11 H 0.000000 12 C 4.265488 0.000000 13 C 5.020859 1.316176 0.000000 14 H 6.044064 2.091875 1.073365 0.000000 15 H 4.870950 2.092593 1.074661 1.824729 0.000000 16 H 4.876297 1.076939 2.072610 2.416114 3.042269 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 0.085491 2.947762 -0.333457 2 1 0 0.737913 2.931232 -1.187253 3 1 0 -0.402257 3.880987 -0.125362 4 6 0 0.533463 0.536223 0.175968 5 1 0 1.063836 0.211080 1.065515 6 1 0 1.254412 0.605902 -0.631525 7 6 0 -0.533463 -0.536223 -0.175968 8 1 0 -1.063836 -0.211080 -1.065515 9 1 0 -1.254412 -0.605902 0.631525 10 6 0 -0.101232 1.883483 0.418051 11 1 0 -0.762501 1.939015 1.266247 12 6 0 0.101232 -1.883483 -0.418051 13 6 0 -0.085491 -2.947762 0.333457 14 1 0 0.402257 -3.880987 0.125362 15 1 0 -0.737913 -2.931232 1.187253 16 1 0 0.762501 -1.939015 -1.266247 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8983015 1.3639931 1.3467955 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17276 -11.17255 -11.16818 -11.16798 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09908 -1.05402 -0.97639 -0.86633 Alpha occ. eigenvalues -- -0.76231 -0.75261 -0.65916 -0.63805 -0.61327 Alpha occ. eigenvalues -- -0.56626 -0.56533 -0.52791 -0.49671 -0.48261 Alpha occ. eigenvalues -- -0.46369 -0.37255 -0.35293 Alpha virt. eigenvalues -- 0.18366 0.19664 0.28202 0.28623 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33425 0.34217 0.37390 0.37415 Alpha virt. eigenvalues -- 0.37828 0.39229 0.43776 0.51320 0.53019 Alpha virt. eigenvalues -- 0.60379 0.60431 0.85535 0.90365 0.92869 Alpha virt. eigenvalues -- 0.94058 0.98696 0.99993 1.01556 1.01849 Alpha virt. eigenvalues -- 1.09462 1.10502 1.11891 1.12369 1.12447 Alpha virt. eigenvalues -- 1.19319 1.21508 1.27305 1.30313 1.33137 Alpha virt. eigenvalues -- 1.36149 1.36852 1.39495 1.39599 1.42236 Alpha virt. eigenvalues -- 1.43024 1.46181 1.62118 1.66281 1.72141 Alpha virt. eigenvalues -- 1.76263 1.81110 1.98568 2.16370 2.22782 Alpha virt. eigenvalues -- 2.52939 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195600 0.399803 0.396011 -0.080130 0.000956 0.001782 2 H 0.399803 0.469523 -0.021665 -0.001949 0.000058 0.002262 3 H 0.396011 -0.021665 0.466157 0.002628 -0.000059 0.000055 4 C -0.080130 -0.001949 0.002628 5.462846 0.382627 0.391660 5 H 0.000956 0.000058 -0.000059 0.382627 0.501005 -0.022558 6 H 0.001782 0.002262 0.000055 0.391660 -0.022558 0.499209 7 C 0.000756 0.000056 -0.000070 0.234723 -0.049128 -0.043475 8 H 0.000921 0.000062 -0.000010 -0.049128 0.003368 -0.001042 9 H 0.000182 0.000003 0.000000 -0.043475 -0.001042 0.002810 10 C 0.544539 -0.054800 -0.051146 0.273799 -0.045537 -0.049618 11 H -0.040978 0.002309 -0.002115 -0.040138 -0.000554 0.002210 12 C -0.000055 -0.000001 0.000001 -0.082152 0.000962 -0.000101 13 C 0.000000 0.000000 0.000000 0.000756 0.000921 0.000182 14 H 0.000000 0.000000 0.000000 -0.000070 -0.000010 0.000000 15 H 0.000000 0.000000 0.000000 0.000056 0.000062 0.000003 16 H 0.000002 0.000000 0.000000 -0.000138 0.000209 0.001402 7 8 9 10 11 12 1 C 0.000756 0.000921 0.000182 0.544539 -0.040978 -0.000055 2 H 0.000056 0.000062 0.000003 -0.054800 0.002309 -0.000001 3 H -0.000070 -0.000010 0.000000 -0.051146 -0.002115 0.000001 4 C 0.234723 -0.049128 -0.043475 0.273799 -0.040138 -0.082152 5 H -0.049128 0.003368 -0.001042 -0.045537 -0.000554 0.000962 6 H -0.043475 -0.001042 0.002810 -0.049618 0.002210 -0.000101 7 C 5.462846 0.382627 0.391660 -0.082152 -0.000138 0.273799 8 H 0.382627 0.501005 -0.022558 0.000962 0.000209 -0.045537 9 H 0.391660 -0.022558 0.499209 -0.000101 0.001402 -0.049618 10 C -0.082152 0.000962 -0.000101 5.268918 0.398249 0.004458 11 H -0.000138 0.000209 0.001402 0.398249 0.459279 -0.000032 12 C 0.273799 -0.045537 -0.049618 0.004458 -0.000032 5.268918 13 C -0.080130 0.000956 0.001782 -0.000055 0.000002 0.544539 14 H 0.002628 -0.000059 0.000055 0.000001 0.000000 -0.051146 15 H -0.001949 0.000058 0.002262 -0.000001 0.000000 -0.054800 16 H -0.040138 -0.000554 0.002210 -0.000032 0.000000 0.398249 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000002 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000756 -0.000070 0.000056 -0.000138 5 H 0.000921 -0.000010 0.000062 0.000209 6 H 0.000182 0.000000 0.000003 0.001402 7 C -0.080130 0.002628 -0.001949 -0.040138 8 H 0.000956 -0.000059 0.000058 -0.000554 9 H 0.001782 0.000055 0.002262 0.002210 10 C -0.000055 0.000001 -0.000001 -0.000032 11 H 0.000002 0.000000 0.000000 0.000000 12 C 0.544539 -0.051146 -0.054800 0.398249 13 C 5.195600 0.396011 0.399803 -0.040978 14 H 0.396011 0.466157 -0.021665 -0.002115 15 H 0.399803 -0.021665 0.469523 0.002309 16 H -0.040978 -0.002115 0.002309 0.459279 Mulliken charges: 1 1 C -0.419389 2 H 0.204340 3 H 0.210213 4 C -0.451916 5 H 0.228722 6 H 0.215218 7 C -0.451916 8 H 0.228722 9 H 0.215218 10 C -0.207483 11 H 0.220296 12 C -0.207483 13 C -0.419389 14 H 0.210213 15 H 0.204340 16 H 0.220296 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004837 4 C -0.007976 7 C -0.007976 10 C 0.012812 12 C 0.012812 13 C -0.004837 Electronic spatial extent (au): = 910.1983 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= -40.1706 YY= -38.8891 ZZ= -38.1273 XY= -1.3011 XZ= -2.7887 YZ= -0.9437 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1082 YY= 0.1732 ZZ= 0.9351 XY= -1.3011 XZ= -2.7887 YZ= -0.9437 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= -96.6759 YYYY= -1016.0284 ZZZZ= -95.0359 XXXY= -12.1816 XXXZ= 2.3534 YYYX= -41.4757 YYYZ= -7.7660 ZZZX= 1.0085 ZZZY= 9.8543 XXYY= -204.9728 XXZZ= -28.6864 YYZZ= -196.5047 XXYZ= 2.8197 YYXZ= -16.6567 ZZXY= -2.7154 N-N= 2.130951837237D+02 E-N=-9.643653159964D+02 KE= 2.312827044083D+02 Symmetry AG KE= 1.171594909435D+02 Symmetry AU KE= 1.141232134649D+02 1\1\GINC-CH-MACTEACH02\FOpt\RHF\3-21G\C6H10\YF1411\04-Feb-2014\0\\# op t rhf/3-21g geom=connectivity\\APP 1,5 HEXADIENE- OPTIMIZATION\\0,1\C, 0.0854908234,2.9477616117,-0.3334566794\H,0.7379126714,2.9312322365,-1 .1872532752\H,-0.4022570657,3.880987435,-0.125362392\C,0.5334627653,0. 5362227703,0.1759684802\H,1.0638363487,0.2110798292,1.0655149165\H,1.2 544117141,0.6059023396,-0.6315246419\C,-0.5334627653,-0.5362227703,-0. 1759684802\H,-1.0638363487,-0.2110798292,-1.0655149165\H,-1.2544117141 ,-0.6059023396,0.6315246419\C,-0.1012315841,1.8834828044,0.4180513711\ H,-0.7625013282,1.939015268,1.2662465239\C,0.1012315841,-1.8834828044, -0.4180513711\C,-0.0854908234,-2.9477616117,0.3334566794\H,0.402257065 7,-3.880987435,0.125362392\H,-0.7379126714,-2.9312322365,1.1872532752\ H,0.7625013282,-1.939015268,-1.2662465239\\Version=EM64M-G09RevD.01\St ate=1-AG\HF=-231.6925352\RMSD=6.099e-09\RMSF=4.313e-05\Dipole=0.,0.,0. \Quadrupole=-0.8239471,0.1287547,0.6951923,-0.9673015,-2.0733073,-0.70 16535\PG=CI [X(C6H10)]\\@ A great many people think they are thinking when they are merely rearranging their prejudices. -- William James Job cpu time: 0 days 0 hours 0 minutes 37.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 4 17:12:18 2014.