Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/tc1309/Desktop/3rdyearlab/Physical Computational/Cope Rearrangement/Optimising the reactants and products/anti2/Gau-11376.inp" -scrdir="/Users/tc1309/Desktop/3rdyearlab/Physical Computational/Cope Rearrangement/Optimising the reactants and products/anti2/" 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= 11401. 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 7-Feb-2014 ****************************************** %chk=CR_anti2_opt_321g.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.87152 0.47524 -0.16238 C -0.65221 -0.36747 0.14757 H -1.82775 1.40702 0.46139 H -0.67196 -0.66797 1.22853 H -0.68853 -1.31192 -0.45729 C 0.65221 0.36747 -0.14757 H 0.68853 1.31192 0.45729 H 0.67196 0.66797 -1.22853 C 1.87152 -0.47524 0.16238 H 1.82775 -1.40702 -0.46139 C -3.02039 -0.19241 0.10389 H -3.8577 0.4339 -0.12312 H -3.06499 -1.07829 -0.49455 C 3.02039 0.19241 -0.10389 H 3.06499 1.07829 0.49455 H 3.8577 -0.4339 0.12312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5142 estimate D2E/DX2 ! ! R2 R(1,3) 1.1221 estimate D2E/DX2 ! ! R3 R(1,11) 1.3552 estimate D2E/DX2 ! ! R4 R(2,4) 1.1221 estimate D2E/DX2 ! ! R5 R(2,5) 1.1221 estimate D2E/DX2 ! ! R6 R(2,6) 1.526 estimate D2E/DX2 ! ! R7 R(6,7) 1.1221 estimate D2E/DX2 ! ! R8 R(6,8) 1.1221 estimate D2E/DX2 ! ! R9 R(6,9) 1.5142 estimate D2E/DX2 ! ! R10 R(9,10) 1.1221 estimate D2E/DX2 ! ! R11 R(9,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.4766 estimate D2E/DX2 ! ! A2 A(2,1,11) 111.6065 estimate D2E/DX2 ! ! A3 A(3,1,11) 109.4465 estimate D2E/DX2 ! ! A4 A(1,2,4) 109.3931 estimate D2E/DX2 ! ! A5 A(1,2,5) 109.3904 estimate D2E/DX2 ! ! A6 A(1,2,6) 112.3757 estimate D2E/DX2 ! ! A7 A(4,2,5) 107.0555 estimate D2E/DX2 ! ! A8 A(4,2,6) 109.2886 estimate D2E/DX2 ! ! A9 A(5,2,6) 109.1935 estimate D2E/DX2 ! ! A10 A(2,6,7) 109.1935 estimate D2E/DX2 ! ! A11 A(2,6,8) 109.2886 estimate D2E/DX2 ! ! A12 A(2,6,9) 112.3757 estimate D2E/DX2 ! ! A13 A(7,6,8) 107.0555 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.3904 estimate D2E/DX2 ! ! A15 A(8,6,9) 109.3931 estimate D2E/DX2 ! ! A16 A(6,9,10) 108.4766 estimate D2E/DX2 ! ! A17 A(6,9,14) 111.6065 estimate D2E/DX2 ! ! A18 A(10,9,14) 109.4465 estimate D2E/DX2 ! ! A19 A(1,11,12) 109.4712 estimate D2E/DX2 ! ! A20 A(1,11,13) 109.4712 estimate D2E/DX2 ! ! A21 A(12,11,13) 109.4713 estimate D2E/DX2 ! ! A22 A(9,14,15) 109.4712 estimate D2E/DX2 ! ! A23 A(9,14,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,14,16) 109.4713 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 62.1698 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 179.1406 estimate D2E/DX2 ! ! D3 D(3,1,2,6) -59.4061 estimate D2E/DX2 ! ! D4 D(11,1,2,4) -58.4866 estimate D2E/DX2 ! ! D5 D(11,1,2,5) 58.4842 estimate D2E/DX2 ! ! D6 D(11,1,2,6) 179.9375 estimate D2E/DX2 ! ! D7 D(2,1,11,12) 179.7864 estimate D2E/DX2 ! ! D8 D(2,1,11,13) -60.2136 estimate D2E/DX2 ! ! D9 D(3,1,11,12) 59.6987 estimate D2E/DX2 ! ! D10 D(3,1,11,13) 179.6987 estimate D2E/DX2 ! ! D11 D(1,2,6,7) 58.4343 estimate D2E/DX2 ! ! D12 D(1,2,6,8) -58.3645 estimate D2E/DX2 ! ! D13 D(1,2,6,9) 180.0 estimate D2E/DX2 ! ! D14 D(4,2,6,7) -63.2011 estimate D2E/DX2 ! ! D15 D(4,2,6,8) 180.0 estimate D2E/DX2 ! ! D16 D(4,2,6,9) 58.3645 estimate D2E/DX2 ! ! D17 D(5,2,6,7) 180.0 estimate D2E/DX2 ! ! D18 D(5,2,6,8) 63.2011 estimate D2E/DX2 ! ! D19 D(5,2,6,9) -58.4343 estimate D2E/DX2 ! ! D20 D(2,6,9,10) 59.4061 estimate D2E/DX2 ! ! D21 D(2,6,9,14) -179.9375 estimate D2E/DX2 ! ! D22 D(7,6,9,10) -179.1406 estimate D2E/DX2 ! ! D23 D(7,6,9,14) -58.4842 estimate D2E/DX2 ! ! D24 D(8,6,9,10) -62.1698 estimate D2E/DX2 ! ! D25 D(8,6,9,14) 58.4866 estimate D2E/DX2 ! ! D26 D(6,9,14,15) 60.2136 estimate D2E/DX2 ! ! D27 D(6,9,14,16) -179.7864 estimate D2E/DX2 ! ! D28 D(10,9,14,15) -179.6987 estimate D2E/DX2 ! ! D29 D(10,9,14,16) -59.6987 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 -1.871519 0.475243 -0.162385 2 6 0 -0.652210 -0.367470 0.147573 3 1 0 -1.827752 1.407019 0.461391 4 1 0 -0.671958 -0.667966 1.228525 5 1 0 -0.688531 -1.311916 -0.457289 6 6 0 0.652210 0.367470 -0.147573 7 1 0 0.688531 1.311916 0.457289 8 1 0 0.671958 0.667966 -1.228525 9 6 0 1.871519 -0.475243 0.162385 10 1 0 1.827752 -1.407019 -0.461391 11 6 0 -3.020387 -0.192414 0.103891 12 1 0 -3.857703 0.433899 -0.123122 13 1 0 -3.064991 -1.078290 -0.494553 14 6 0 3.020387 0.192414 -0.103891 15 1 0 3.064991 1.078290 0.494553 16 1 0 3.857703 -0.433899 0.123122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514250 0.000000 3 H 1.122149 2.151555 0.000000 4 H 2.163447 1.122117 2.495980 0.000000 5 H 2.163416 1.122122 3.087783 1.804693 0.000000 6 C 2.526073 1.526028 2.757121 2.172371 2.171140 7 H 2.763671 2.171140 2.518083 2.523028 3.101169 8 H 2.764611 2.172371 3.106536 3.102890 2.523028 9 C 3.875466 2.526073 4.161361 2.764611 2.763671 10 H 4.161361 2.757121 4.704577 3.106536 2.518083 11 C 1.355200 2.375040 2.026912 2.646898 2.646840 12 H 1.987002 3.315214 2.325794 3.631807 3.633619 13 H 1.987002 2.595978 2.936213 2.977242 2.388207 14 C 4.900425 3.723530 5.029837 4.018582 4.017957 15 H 5.016410 4.003524 4.903886 4.189620 4.550606 16 H 5.807929 4.510468 5.985633 4.668461 4.666480 6 7 8 9 10 6 C 0.000000 7 H 1.122122 0.000000 8 H 1.122117 1.804693 0.000000 9 C 1.514250 2.163416 2.163447 0.000000 10 H 2.151555 3.087783 2.495980 1.122149 0.000000 11 C 3.723530 4.017957 4.018582 4.900425 5.029837 12 H 4.510468 4.666480 4.668461 5.807929 5.985633 13 H 4.003524 4.550606 4.189620 5.016410 4.903886 14 C 2.375040 2.646840 2.646898 1.355200 2.026912 15 H 2.595978 2.388207 2.977242 1.987002 2.936213 16 H 3.315214 3.633619 3.631807 1.987002 2.325794 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 6.056585 6.882355 6.228895 0.000000 15 H 6.228895 6.980004 6.573116 1.070000 0.000000 16 H 6.882355 7.767959 6.980004 1.070000 1.747303 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 -1.871519 0.475243 -0.162385 2 6 0 -0.652210 -0.367470 0.147573 3 1 0 -1.827752 1.407019 0.461391 4 1 0 -0.671958 -0.667966 1.228525 5 1 0 -0.688531 -1.311916 -0.457289 6 6 0 0.652210 0.367470 -0.147573 7 1 0 0.688531 1.311916 0.457289 8 1 0 0.671958 0.667966 -1.228525 9 6 0 1.871519 -0.475243 0.162385 10 1 0 1.827752 -1.407019 -0.461391 11 6 0 -3.020387 -0.192414 0.103891 12 1 0 -3.857703 0.433899 -0.123122 13 1 0 -3.064991 -1.078290 -0.494553 14 6 0 3.020387 0.192414 -0.103891 15 1 0 3.064991 1.078290 0.494553 16 1 0 3.857703 -0.433899 0.123122 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1022322 1.3427934 1.2905443 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 212.7174756363 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= 6.24D-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) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (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) = -231.526462829 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0012 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.18681 -11.18675 -11.17418 -11.17394 -11.16585 Alpha occ. eigenvalues -- -11.16581 -1.11151 -1.07339 -0.98239 -0.85625 Alpha occ. eigenvalues -- -0.76036 -0.74825 -0.63930 -0.63611 -0.59471 Alpha occ. eigenvalues -- -0.56305 -0.54121 -0.51101 -0.47365 -0.47009 Alpha occ. eigenvalues -- -0.44369 -0.37050 -0.36228 Alpha virt. eigenvalues -- 0.09993 0.11937 0.27361 0.27362 0.29310 Alpha virt. eigenvalues -- 0.32696 0.32875 0.32921 0.36661 0.37607 Alpha virt. eigenvalues -- 0.38226 0.39862 0.42455 0.45107 0.50860 Alpha virt. eigenvalues -- 0.54551 0.55217 0.86310 0.91442 0.92115 Alpha virt. eigenvalues -- 0.95505 1.00621 1.00933 1.03219 1.04156 Alpha virt. eigenvalues -- 1.04860 1.09641 1.11744 1.12294 1.17081 Alpha virt. eigenvalues -- 1.19217 1.23626 1.26823 1.27850 1.29799 Alpha virt. eigenvalues -- 1.31628 1.36051 1.37336 1.37963 1.39093 Alpha virt. eigenvalues -- 1.41722 1.43886 1.47185 1.52762 1.55107 Alpha virt. eigenvalues -- 1.80253 1.93990 2.14191 2.14339 2.30994 Alpha virt. eigenvalues -- 2.63752 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.434687 0.239998 0.384335 -0.044139 -0.047528 -0.074740 2 C 0.239998 5.578570 -0.064057 0.393119 0.379138 0.194477 3 H 0.384335 -0.064057 0.528776 0.001622 0.003180 -0.001455 4 H -0.044139 0.393119 0.001622 0.497734 -0.022516 -0.050848 5 H -0.047528 0.379138 0.003180 -0.022516 0.526693 -0.043553 6 C -0.074740 0.194477 -0.001455 -0.050848 -0.043553 5.578570 7 H -0.002142 -0.043553 0.002558 -0.001762 0.003040 0.379138 8 H 0.001676 -0.050848 0.000242 0.002965 -0.001762 0.393119 9 C 0.004123 -0.074740 -0.000028 0.001676 -0.002142 0.239998 10 H -0.000028 -0.001455 0.000000 0.000242 0.002558 -0.064057 11 C 0.473606 -0.126725 -0.064057 -0.010799 -0.001370 0.006008 12 H -0.067464 0.006884 -0.006838 0.000007 -0.000068 -0.000154 13 H -0.075205 -0.009099 0.005592 0.000468 0.004250 0.000042 14 C -0.000144 0.006008 0.000000 0.000026 0.000013 -0.126725 15 H -0.000002 0.000042 -0.000001 0.000008 0.000001 -0.009099 16 H 0.000001 -0.000154 0.000000 0.000000 0.000001 0.006884 7 8 9 10 11 12 1 C -0.002142 0.001676 0.004123 -0.000028 0.473606 -0.067464 2 C -0.043553 -0.050848 -0.074740 -0.001455 -0.126725 0.006884 3 H 0.002558 0.000242 -0.000028 0.000000 -0.064057 -0.006838 4 H -0.001762 0.002965 0.001676 0.000242 -0.010799 0.000007 5 H 0.003040 -0.001762 -0.002142 0.002558 -0.001370 -0.000068 6 C 0.379138 0.393119 0.239998 -0.064057 0.006008 -0.000154 7 H 0.526693 -0.022516 -0.047528 0.003180 0.000013 0.000001 8 H -0.022516 0.497734 -0.044139 0.001622 0.000026 0.000000 9 C -0.047528 -0.044139 5.434687 0.384335 -0.000144 0.000001 10 H 0.003180 0.001622 0.384335 0.528776 0.000000 0.000000 11 C 0.000013 0.000026 -0.000144 0.000000 5.356218 0.387037 12 H 0.000001 0.000000 0.000001 0.000000 0.387037 0.507447 13 H 0.000001 0.000008 -0.000002 -0.000001 0.382865 -0.036808 14 C -0.001370 -0.010799 0.473606 -0.064057 0.000001 0.000000 15 H 0.004250 0.000468 -0.075205 0.005592 0.000000 0.000000 16 H -0.000068 0.000007 -0.067464 -0.006838 0.000000 0.000000 13 14 15 16 1 C -0.075205 -0.000144 -0.000002 0.000001 2 C -0.009099 0.006008 0.000042 -0.000154 3 H 0.005592 0.000000 -0.000001 0.000000 4 H 0.000468 0.000026 0.000008 0.000000 5 H 0.004250 0.000013 0.000001 0.000001 6 C 0.000042 -0.126725 -0.009099 0.006884 7 H 0.000001 -0.001370 0.004250 -0.000068 8 H 0.000008 -0.010799 0.000468 0.000007 9 C -0.000002 0.473606 -0.075205 -0.067464 10 H -0.000001 -0.064057 0.005592 -0.006838 11 C 0.382865 0.000001 0.000000 0.000000 12 H -0.036808 0.000000 0.000000 0.000000 13 H 0.522919 0.000000 0.000000 0.000000 14 C 0.000000 5.356218 0.382865 0.387037 15 H 0.000000 0.382865 0.522919 -0.036808 16 H 0.000000 0.387037 -0.036808 0.507447 Mulliken charges: 1 1 C -0.227034 2 C -0.427606 3 H 0.210132 4 H 0.232198 5 H 0.200066 6 C -0.427606 7 H 0.200066 8 H 0.232198 9 C -0.227034 10 H 0.210132 11 C -0.402680 12 H 0.209954 13 H 0.204971 14 C -0.402680 15 H 0.204971 16 H 0.209954 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016902 2 C 0.004657 6 C 0.004657 9 C -0.016902 11 C 0.012245 14 C 0.012245 Electronic spatial extent (au): = 927.6096 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= -41.0250 YY= -38.8602 ZZ= -41.1740 XY= -0.4112 XZ= 1.8329 YZ= 1.9124 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6719 YY= 1.4928 ZZ= -0.8209 XY= -0.4112 XZ= 1.8329 YZ= 1.9124 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= -1123.8177 YYYY= -114.5301 ZZZZ= -64.1126 XXXY= -16.7944 XXXZ= 39.0754 YYYX= 0.0619 YYYZ= 6.6017 ZZZX= 0.4611 ZZZY= 0.9142 XXYY= -204.7724 XXZZ= -217.1918 YYZZ= -28.6794 XXYZ= 10.9399 YYXZ= 0.7939 ZZXY= 2.2598 N-N= 2.127174756363D+02 E-N=-9.633617387246D+02 KE= 2.312560611087D+02 Symmetry AG KE= 1.172264180842D+02 Symmetry AU KE= 1.140296430245D+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 -0.004161139 -0.013862231 0.132192875 2 6 0.021444212 -0.020426391 -0.016977949 3 1 0.003163520 0.002238405 -0.040184829 4 1 0.000014426 0.008794231 -0.023741217 5 1 0.001640965 0.017307130 0.013129618 6 6 -0.021444212 0.020426391 0.016977949 7 1 -0.001640965 -0.017307130 -0.013129618 8 1 -0.000014426 -0.008794231 0.023741217 9 6 0.004161139 0.013862231 -0.132192875 10 1 -0.003163520 -0.002238405 0.040184829 11 6 -0.002118898 0.039987856 -0.114566118 12 1 -0.024777194 -0.001312235 0.028766052 13 1 -0.009262547 -0.029508609 0.021898008 14 6 0.002118898 -0.039987856 0.114566118 15 1 0.009262547 0.029508609 -0.021898008 16 1 0.024777194 0.001312235 -0.028766052 ------------------------------------------------------------------- Cartesian Forces: Max 0.132192875 RMS 0.040416231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.063285416 RMS 0.022398238 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 --- 0.00422 0.00577 0.00577 0.02681 0.02681 Eigenvalues --- 0.03743 0.03743 0.04144 0.04144 0.05459 Eigenvalues --- 0.05459 0.06779 0.06779 0.09307 0.09307 Eigenvalues --- 0.11912 0.11912 0.12809 0.12809 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21953 0.21953 Eigenvalues --- 0.23484 0.23484 0.29793 0.30927 0.30927 Eigenvalues --- 0.31347 0.31347 0.31350 0.31350 0.31350 Eigenvalues --- 0.31350 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.32450651D-01 EMin= 4.21650096D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.604 Iteration 1 RMS(Cart)= 0.08365307 RMS(Int)= 0.00538699 Iteration 2 RMS(Cart)= 0.00415090 RMS(Int)= 0.00393806 Iteration 3 RMS(Cart)= 0.00002027 RMS(Int)= 0.00393803 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00393803 ClnCor: largest displacement from symmetrization is 8.48D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86152 0.02280 0.00000 0.03120 0.03120 2.89272 R2 2.12055 -0.02036 0.00000 -0.02759 -0.02759 2.09296 R3 2.56096 0.01358 0.00000 0.01222 0.01222 2.57318 R4 2.12049 -0.02523 0.00000 -0.03419 -0.03419 2.08630 R5 2.12050 -0.02170 0.00000 -0.02941 -0.02941 2.09109 R6 2.88377 0.01057 0.00000 0.01484 0.01484 2.89861 R7 2.12050 -0.02170 0.00000 -0.02941 -0.02941 2.09109 R8 2.12049 -0.02523 0.00000 -0.03419 -0.03419 2.08630 R9 2.86152 0.02280 0.00000 0.03120 0.03120 2.89272 R10 2.12055 -0.02036 0.00000 -0.02759 -0.02759 2.09296 R11 2.56096 0.01358 0.00000 0.01222 0.01222 2.57318 R12 2.02201 0.01252 0.00000 0.01499 0.01499 2.03700 R13 2.02201 0.01257 0.00000 0.01505 0.01505 2.03706 R14 2.02201 0.01257 0.00000 0.01505 0.01505 2.03706 R15 2.02201 0.01252 0.00000 0.01499 0.01499 2.03700 A1 1.89327 -0.00274 0.00000 0.02010 0.01441 1.90768 A2 1.94790 0.06329 0.00000 0.11487 0.11072 2.05862 A3 1.91020 -0.00270 0.00000 0.02760 0.02187 1.93208 A4 1.90927 -0.00438 0.00000 -0.00866 -0.00865 1.90062 A5 1.90922 -0.00120 0.00000 -0.00014 -0.00014 1.90908 A6 1.96133 0.00957 0.00000 0.01684 0.01685 1.97817 A7 1.86847 0.00139 0.00000 0.00101 0.00098 1.86945 A8 1.90745 -0.00207 0.00000 -0.00351 -0.00349 1.90396 A9 1.90579 -0.00369 0.00000 -0.00627 -0.00630 1.89949 A10 1.90579 -0.00369 0.00000 -0.00627 -0.00630 1.89949 A11 1.90745 -0.00207 0.00000 -0.00351 -0.00349 1.90396 A12 1.96133 0.00957 0.00000 0.01684 0.01685 1.97817 A13 1.86847 0.00139 0.00000 0.00101 0.00098 1.86945 A14 1.90922 -0.00120 0.00000 -0.00014 -0.00014 1.90908 A15 1.90927 -0.00438 0.00000 -0.00866 -0.00865 1.90062 A16 1.89327 -0.00274 0.00000 0.02010 0.01441 1.90768 A17 1.94790 0.06329 0.00000 0.11487 0.11072 2.05862 A18 1.91020 -0.00270 0.00000 0.02760 0.02187 1.93208 A19 1.91063 0.04779 0.00000 0.11259 0.10344 2.01407 A20 1.91063 0.04645 0.00000 0.10981 0.10064 2.01127 A21 1.91063 -0.00363 0.00000 0.02010 0.00650 1.91714 A22 1.91063 0.04645 0.00000 0.10981 0.10064 2.01127 A23 1.91063 0.04779 0.00000 0.11259 0.10344 2.01407 A24 1.91063 -0.00363 0.00000 0.02010 0.00650 1.91714 D1 1.08507 0.01667 0.00000 0.05581 0.05661 1.14168 D2 3.12659 0.01514 0.00000 0.05196 0.05277 -3.10382 D3 -1.03683 0.01599 0.00000 0.05510 0.05595 -0.98088 D4 -1.02078 -0.01761 0.00000 -0.06332 -0.06415 -1.08494 D5 1.02074 -0.01914 0.00000 -0.06716 -0.06799 0.95275 D6 3.14050 -0.01829 0.00000 -0.06402 -0.06482 3.07569 D7 3.13786 -0.00885 0.00000 -0.02127 -0.02462 3.11324 D8 -1.05093 0.04442 0.00000 0.13954 0.14527 -0.90566 D9 1.04194 -0.04399 0.00000 -0.13790 -0.14363 0.89831 D10 3.13633 0.00928 0.00000 0.02290 0.02626 -3.12059 D11 1.01987 -0.00224 0.00000 -0.00659 -0.00658 1.01330 D12 -1.01865 -0.00065 0.00000 -0.00226 -0.00225 -1.02090 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.10307 -0.00159 0.00000 -0.00434 -0.00432 -1.10739 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.01865 0.00065 0.00000 0.00226 0.00225 1.02090 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.10307 0.00159 0.00000 0.00434 0.00432 1.10739 D19 -1.01987 0.00224 0.00000 0.00659 0.00658 -1.01330 D20 1.03683 -0.01599 0.00000 -0.05510 -0.05595 0.98088 D21 -3.14050 0.01829 0.00000 0.06402 0.06482 -3.07569 D22 -3.12659 -0.01514 0.00000 -0.05196 -0.05277 3.10382 D23 -1.02074 0.01914 0.00000 0.06716 0.06799 -0.95275 D24 -1.08507 -0.01667 0.00000 -0.05581 -0.05661 -1.14168 D25 1.02078 0.01761 0.00000 0.06332 0.06415 1.08494 D26 1.05093 -0.04442 0.00000 -0.13954 -0.14527 0.90566 D27 -3.13786 0.00885 0.00000 0.02127 0.02462 -3.11324 D28 -3.13633 -0.00928 0.00000 -0.02290 -0.02626 3.12059 D29 -1.04194 0.04399 0.00000 0.13790 0.14363 -0.89831 Item Value Threshold Converged? Maximum Force 0.063285 0.000450 NO RMS Force 0.022398 0.000300 NO Maximum Displacement 0.316786 0.001800 NO RMS Displacement 0.083396 0.001200 NO Predicted change in Energy=-6.993171D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.910834 0.441976 -0.122783 2 6 0 -0.648783 -0.378938 0.153896 3 1 0 -1.866479 1.386944 0.453175 4 1 0 -0.645915 -0.683632 1.215036 5 1 0 -0.673387 -1.305341 -0.450789 6 6 0 0.648783 0.378938 -0.153896 7 1 0 0.673387 1.305341 0.450789 8 1 0 0.645915 0.683632 -1.215036 9 6 0 1.910834 -0.441976 0.122783 10 1 0 1.866479 -1.386944 -0.453175 11 6 0 -3.117408 -0.166852 0.043492 12 1 0 -3.978384 0.456425 -0.135913 13 1 0 -3.232627 -1.107001 -0.471149 14 6 0 3.117408 0.166852 -0.043492 15 1 0 3.232627 1.107001 0.471149 16 1 0 3.978384 -0.456425 0.135913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530760 0.000000 3 H 1.107546 2.165801 0.000000 4 H 2.157956 1.104022 2.521408 0.000000 5 H 2.166098 1.106558 3.080425 1.778271 0.000000 6 C 2.560583 1.533881 2.776897 2.163163 2.161729 7 H 2.784346 2.161729 2.541178 2.506121 3.072832 8 H 2.790768 2.163163 3.096724 3.073026 2.506121 9 C 3.930245 2.560583 4.209775 2.790768 2.784346 10 H 4.209775 2.776897 4.738239 3.096724 2.541178 11 C 1.361667 2.480177 2.036405 2.783496 2.741114 12 H 2.067642 3.445005 2.381813 3.772286 3.758453 13 H 2.065872 2.756267 2.990066 3.116655 2.566995 14 C 5.036387 3.810648 5.155040 4.058302 4.086975 15 H 5.220173 4.168214 5.106817 4.336223 4.682553 16 H 5.962964 4.627850 6.136863 4.753974 4.764855 6 7 8 9 10 6 C 0.000000 7 H 1.106558 0.000000 8 H 1.104022 1.778271 0.000000 9 C 1.530760 2.166098 2.157956 0.000000 10 H 2.165801 3.080425 2.521408 1.107546 0.000000 11 C 3.810648 4.086975 4.058302 5.036387 5.155040 12 H 4.627850 4.764855 4.753974 5.962964 6.136863 13 H 4.168214 4.682553 4.336223 5.220173 5.106817 14 C 2.480177 2.741114 2.783496 1.361667 2.036405 15 H 2.756267 2.566995 3.116655 2.065872 2.990066 16 H 3.445005 3.758453 3.772286 2.067642 2.381813 11 12 13 14 15 11 C 0.000000 12 H 1.077933 0.000000 13 H 1.077966 1.764323 0.000000 14 C 6.244345 7.102299 6.490650 0.000000 15 H 6.490650 7.265704 6.898496 1.077966 0.000000 16 H 7.102299 8.013572 7.265704 1.077933 1.764323 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 -1.910834 0.441976 -0.122783 2 6 0 -0.648783 -0.378938 0.153896 3 1 0 -1.866479 1.386944 0.453175 4 1 0 -0.645915 -0.683632 1.215036 5 1 0 -0.673387 -1.305341 -0.450789 6 6 0 0.648783 0.378938 -0.153896 7 1 0 0.673387 1.305341 0.450789 8 1 0 0.645915 0.683632 -1.215036 9 6 0 1.910834 -0.441976 0.122783 10 1 0 1.866479 -1.386944 -0.453175 11 6 0 -3.117408 -0.166852 0.043492 12 1 0 -3.978384 0.456425 -0.135913 13 1 0 -3.232627 -1.107001 -0.471149 14 6 0 3.117408 0.166852 -0.043492 15 1 0 3.232627 1.107001 0.471149 16 1 0 3.978384 -0.456425 0.135913 --------------------------------------------------------------------- Rotational constants (GHZ): 20.0560139 1.2701699 1.2243959 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 209.7290577794 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= 7.10D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "CR_anti2_opt_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005302 0.002384 0.000113 Ang= -0.67 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (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) = -231.588717889 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0024 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 -0.018742397 -0.017396535 0.108076259 2 6 0.006495377 -0.016155077 -0.018149848 3 1 0.003559731 0.003662096 -0.032612729 4 1 -0.001666428 0.005775272 -0.012501972 5 1 0.000334313 0.009645513 0.008304714 6 6 -0.006495377 0.016155077 0.018149848 7 1 -0.000334313 -0.009645513 -0.008304714 8 1 0.001666428 -0.005775272 0.012501972 9 6 0.018742397 0.017396535 -0.108076259 10 1 -0.003559731 -0.003662096 0.032612729 11 6 0.016919655 0.026879380 -0.095749482 12 1 -0.007692729 -0.000027095 0.024398447 13 1 -0.002227373 -0.014864159 0.019942841 14 6 -0.016919655 -0.026879380 0.095749482 15 1 0.002227373 0.014864159 -0.019942841 16 1 0.007692729 0.000027095 -0.024398447 ------------------------------------------------------------------- Cartesian Forces: Max 0.108076259 RMS 0.032829122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.034479792 RMS 0.013073012 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= -6.23D-02 DEPred=-6.99D-02 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 4.56D-01 DXNew= 5.0454D-01 1.3673D+00 Trust test= 8.90D-01 RLast= 4.56D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.530 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.88863. Iteration 1 RMS(Cart)= 0.13118321 RMS(Int)= 0.02317940 Iteration 2 RMS(Cart)= 0.01440155 RMS(Int)= 0.01819420 Iteration 3 RMS(Cart)= 0.00067154 RMS(Int)= 0.01818464 Iteration 4 RMS(Cart)= 0.00002431 RMS(Int)= 0.01818462 Iteration 5 RMS(Cart)= 0.00000123 RMS(Int)= 0.01818462 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.01818462 ClnCor: largest displacement from symmetrization is 2.80D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89272 0.00146 0.05892 0.00000 0.05892 2.95164 R2 2.09296 -0.01369 -0.05212 0.00000 -0.05212 2.04084 R3 2.57318 -0.01784 0.02308 0.00000 0.02308 2.59626 R4 2.08630 -0.01361 -0.06458 0.00000 -0.06458 2.02172 R5 2.09109 -0.01262 -0.05555 0.00000 -0.05555 2.03554 R6 2.89861 0.00412 0.02803 0.00000 0.02803 2.92664 R7 2.09109 -0.01262 -0.05555 0.00000 -0.05555 2.03554 R8 2.08630 -0.01361 -0.06458 0.00000 -0.06458 2.02172 R9 2.89272 0.00146 0.05892 0.00000 0.05892 2.95164 R10 2.09296 -0.01369 -0.05212 0.00000 -0.05212 2.04084 R11 2.57318 -0.01784 0.02308 0.00000 0.02308 2.59626 R12 2.03700 0.00207 0.02831 0.00000 0.02831 2.06531 R13 2.03706 0.00368 0.02843 0.00000 0.02843 2.06549 R14 2.03706 0.00368 0.02843 0.00000 0.02843 2.06549 R15 2.03700 0.00207 0.02831 0.00000 0.02831 2.06531 A1 1.90768 0.00141 0.02721 0.00000 -0.00046 1.90722 A2 2.05862 0.02417 0.20910 0.00000 0.18610 2.24471 A3 1.93208 0.00286 0.04131 0.00000 0.01393 1.94601 A4 1.90062 -0.00216 -0.01634 0.00000 -0.01629 1.88432 A5 1.90908 0.00113 -0.00027 0.00000 -0.00028 1.90880 A6 1.97817 -0.00009 0.03182 0.00000 0.03185 2.01002 A7 1.86945 0.00003 0.00185 0.00000 0.00171 1.87116 A8 1.90396 0.00127 -0.00659 0.00000 -0.00648 1.89748 A9 1.89949 -0.00016 -0.01190 0.00000 -0.01207 1.88742 A10 1.89949 -0.00016 -0.01190 0.00000 -0.01207 1.88742 A11 1.90396 0.00127 -0.00659 0.00000 -0.00648 1.89748 A12 1.97817 -0.00009 0.03182 0.00000 0.03185 2.01002 A13 1.86945 0.00003 0.00185 0.00000 0.00171 1.87116 A14 1.90908 0.00113 -0.00027 0.00000 -0.00028 1.90880 A15 1.90062 -0.00216 -0.01634 0.00000 -0.01629 1.88432 A16 1.90768 0.00141 0.02721 0.00000 -0.00046 1.90722 A17 2.05862 0.02417 0.20910 0.00000 0.18610 2.24471 A18 1.93208 0.00286 0.04131 0.00000 0.01393 1.94601 A19 2.01407 0.02019 0.19535 0.00000 0.14379 2.15786 A20 2.01127 0.02144 0.19007 0.00000 0.13844 2.14971 A21 1.91714 0.00012 0.01228 0.00000 -0.04535 1.87179 A22 2.01127 0.02144 0.19007 0.00000 0.13844 2.14971 A23 2.01407 0.02019 0.19535 0.00000 0.14379 2.15786 A24 1.91714 0.00012 0.01228 0.00000 -0.04535 1.87179 D1 1.14168 0.01218 0.10692 0.00000 0.10916 1.25084 D2 -3.10382 0.01162 0.09967 0.00000 0.10193 -3.00189 D3 -0.98088 0.01217 0.10567 0.00000 0.10814 -0.87275 D4 -1.08494 -0.01374 -0.12116 0.00000 -0.12357 -1.20851 D5 0.95275 -0.01430 -0.12841 0.00000 -0.13080 0.82195 D6 3.07569 -0.01375 -0.12241 0.00000 -0.12459 2.95109 D7 3.11324 -0.00870 -0.04650 0.00000 -0.05333 3.05992 D8 -0.90566 0.03345 0.27436 0.00000 0.28898 -0.61668 D9 0.89831 -0.03448 -0.27126 0.00000 -0.28588 0.61242 D10 -3.12059 0.00768 0.04960 0.00000 0.05642 -3.06417 D11 1.01330 -0.00127 -0.01242 0.00000 -0.01232 1.00098 D12 -1.02090 -0.00191 -0.00425 0.00000 -0.00423 -1.02514 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.10739 0.00064 -0.00817 0.00000 -0.00809 -1.11548 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02090 0.00191 0.00425 0.00000 0.00423 1.02514 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.10739 -0.00064 0.00817 0.00000 0.00809 1.11548 D19 -1.01330 0.00127 0.01242 0.00000 0.01232 -1.00098 D20 0.98088 -0.01217 -0.10567 0.00000 -0.10814 0.87275 D21 -3.07569 0.01375 0.12241 0.00000 0.12459 -2.95109 D22 3.10382 -0.01162 -0.09967 0.00000 -0.10193 3.00189 D23 -0.95275 0.01430 0.12841 0.00000 0.13080 -0.82195 D24 -1.14168 -0.01218 -0.10692 0.00000 -0.10916 -1.25084 D25 1.08494 0.01374 0.12116 0.00000 0.12357 1.20851 D26 0.90566 -0.03345 -0.27436 0.00000 -0.28898 0.61668 D27 -3.11324 0.00870 0.04650 0.00000 0.05333 -3.05992 D28 3.12059 -0.00768 -0.04960 0.00000 -0.05642 3.06417 D29 -0.89831 0.03448 0.27126 0.00000 0.28588 -0.61242 Item Value Threshold Converged? Maximum Force 0.034480 0.000450 NO RMS Force 0.013073 0.000300 NO Maximum Displacement 0.549215 0.001800 NO RMS Displacement 0.137755 0.001200 NO Predicted change in Energy=-3.433914D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.982821 0.364388 -0.059845 2 6 0 -0.640733 -0.402471 0.164634 3 1 0 -1.929043 1.327066 0.426661 4 1 0 -0.601605 -0.705966 1.189785 5 1 0 -0.636938 -1.298399 -0.433346 6 6 0 0.640733 0.402471 -0.164634 7 1 0 0.636938 1.298399 0.433346 8 1 0 0.601605 0.705966 -1.189785 9 6 0 1.982821 -0.364388 0.059845 10 1 0 1.929043 -1.327066 -0.426661 11 6 0 -3.264317 -0.130892 -0.055813 12 1 0 -4.155458 0.494774 -0.150026 13 1 0 -3.523259 -1.122823 -0.434883 14 6 0 3.264317 0.130892 0.055813 15 1 0 3.523259 1.122823 0.434883 16 1 0 4.155458 -0.494774 0.150026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561942 0.000000 3 H 1.079968 2.172487 0.000000 4 H 2.148253 1.069848 2.545127 0.000000 5 H 2.171581 1.077164 3.049954 1.728231 0.000000 6 C 2.625922 1.548711 2.794325 2.146274 2.144204 7 H 2.824668 2.144204 2.566149 2.474605 3.019483 8 H 2.841249 2.146274 3.066406 3.017222 2.474605 9 C 4.033826 2.625922 4.277645 2.841249 2.824668 10 H 4.277645 2.794325 4.759979 3.066406 2.566149 11 C 1.373882 2.646799 2.035038 2.995373 2.899780 12 H 2.178413 3.641064 2.445854 3.983308 3.959258 13 H 2.173798 3.031053 3.047251 3.368884 2.891657 14 C 5.253604 3.942808 5.342223 4.114800 4.183532 15 H 5.580044 4.442791 5.456132 4.574806 4.891153 16 H 6.201666 4.797101 6.357419 4.873946 4.894200 6 7 8 9 10 6 C 0.000000 7 H 1.077164 0.000000 8 H 1.069848 1.728231 0.000000 9 C 1.561942 2.171581 2.148253 0.000000 10 H 2.172487 3.049954 2.545127 1.079968 0.000000 11 C 3.942808 4.183532 4.114800 5.253604 5.342223 12 H 4.797101 4.894200 4.873946 6.201666 6.357419 13 H 4.442791 4.891153 4.574806 5.580044 5.456132 14 C 2.646799 2.899780 2.995373 1.373882 2.035038 15 H 3.031053 2.891657 3.368884 2.173798 3.047251 16 H 3.641064 3.959258 3.983308 2.178413 2.445854 11 12 13 14 15 11 C 0.000000 12 H 1.092916 0.000000 13 H 1.093010 1.759954 0.000000 14 C 6.534834 7.431543 6.919811 0.000000 15 H 6.919811 7.726529 7.446666 1.093010 0.000000 16 H 7.431543 8.374995 7.726529 1.092916 1.759954 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 -1.982821 0.364388 -0.059845 2 6 0 -0.640733 -0.402471 0.164634 3 1 0 -1.929043 1.327066 0.426661 4 1 0 -0.601605 -0.705966 1.189785 5 1 0 -0.636938 -1.298399 -0.433346 6 6 0 0.640733 0.402471 -0.164634 7 1 0 0.636938 1.298399 0.433346 8 1 0 0.601605 0.705966 -1.189785 9 6 0 1.982821 -0.364388 0.059845 10 1 0 1.929043 -1.327066 -0.426661 11 6 0 -3.264317 -0.130892 -0.055813 12 1 0 -4.155458 0.494774 -0.150026 13 1 0 -3.523259 -1.122823 -0.434883 14 6 0 3.264317 0.130892 0.055813 15 1 0 3.523259 1.122823 0.434883 16 1 0 4.155458 -0.494774 0.150026 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7745664 1.1654327 1.1295510 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 205.3504582509 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= 7.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "CR_anti2_opt_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.008498 0.003686 -0.001333 Ang= -1.07 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (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) = -231.632361066 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0038 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 -0.036864798 -0.016475771 0.064129784 2 6 -0.009954187 -0.007115622 -0.023531759 3 1 0.003616079 0.012401493 -0.018725820 4 1 -0.002009088 -0.001273029 0.011152035 5 1 -0.001161581 -0.006684388 -0.002360085 6 6 0.009954187 0.007115622 0.023531759 7 1 0.001161581 0.006684388 0.002360085 8 1 0.002009088 0.001273029 -0.011152035 9 6 0.036864798 0.016475771 -0.064129784 10 1 -0.003616079 -0.012401493 0.018725820 11 6 0.033120301 0.001939213 -0.058264354 12 1 0.015872747 0.004099950 0.017496814 13 1 0.012335861 0.001985364 0.012969277 14 6 -0.033120301 -0.001939213 0.058264354 15 1 -0.012335861 -0.001985364 -0.012969277 16 1 -0.015872747 -0.004099950 -0.017496814 ------------------------------------------------------------------- Cartesian Forces: Max 0.064129784 RMS 0.022858595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060179305 RMS 0.014406104 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00422 0.00577 0.00578 0.02088 0.02304 Eigenvalues --- 0.02680 0.02681 0.03354 0.03883 0.03886 Eigenvalues --- 0.04312 0.05427 0.05465 0.09714 0.09715 Eigenvalues --- 0.13077 0.13085 0.14575 0.14576 0.15951 Eigenvalues --- 0.16000 0.16000 0.16752 0.21176 0.22022 Eigenvalues --- 0.22703 0.23417 0.29793 0.30927 0.31004 Eigenvalues --- 0.31205 0.31347 0.31349 0.31350 0.31350 Eigenvalues --- 0.31694 0.37216 0.37230 0.37230 0.37314 Eigenvalues --- 0.53930 0.59116 RFO step: Lambda=-5.87936621D-02 EMin= 4.21650096D-03 Quartic linear search produced a step of 0.14187. Iteration 1 RMS(Cart)= 0.10490476 RMS(Int)= 0.00925576 Iteration 2 RMS(Cart)= 0.00518972 RMS(Int)= 0.00392105 Iteration 3 RMS(Cart)= 0.00010903 RMS(Int)= 0.00392002 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00392002 ClnCor: largest displacement from symmetrization is 1.48D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95164 -0.02472 0.00836 -0.07455 -0.06619 2.88545 R2 2.04084 0.00280 -0.00739 0.01369 0.00629 2.04714 R3 2.59626 -0.06018 0.00327 -0.10253 -0.09926 2.49700 R4 2.02172 0.01097 -0.00916 0.03683 0.02767 2.04939 R5 2.03554 0.00687 -0.00788 0.02494 0.01706 2.05260 R6 2.92664 -0.00598 0.00398 -0.02016 -0.01618 2.91046 R7 2.03554 0.00687 -0.00788 0.02494 0.01706 2.05260 R8 2.02172 0.01097 -0.00916 0.03683 0.02767 2.04939 R9 2.95164 -0.02472 0.00836 -0.07455 -0.06619 2.88545 R10 2.04084 0.00280 -0.00739 0.01369 0.00629 2.04714 R11 2.59626 -0.06018 0.00327 -0.10253 -0.09926 2.49700 R12 2.06531 -0.01210 0.00402 -0.03171 -0.02769 2.03762 R13 2.06549 -0.00922 0.00403 -0.02506 -0.02103 2.04446 R14 2.06549 -0.00922 0.00403 -0.02506 -0.02103 2.04446 R15 2.06531 -0.01210 0.00402 -0.03171 -0.02769 2.03762 A1 1.90722 0.01104 -0.00006 0.07201 0.06444 1.97166 A2 2.24471 -0.01934 0.02640 -0.07041 -0.05082 2.19389 A3 1.94601 0.01303 0.00198 0.08938 0.08431 2.03032 A4 1.88432 0.00259 -0.00231 0.00029 -0.00203 1.88229 A5 1.90880 0.00519 -0.00004 0.01886 0.01918 1.92798 A6 2.01002 -0.01669 0.00452 -0.06461 -0.06002 1.95000 A7 1.87116 -0.00215 0.00024 0.00100 0.00079 1.87195 A8 1.89748 0.00608 -0.00092 0.02221 0.02065 1.91814 A9 1.88742 0.00573 -0.00171 0.02599 0.02426 1.91168 A10 1.88742 0.00573 -0.00171 0.02599 0.02426 1.91168 A11 1.89748 0.00608 -0.00092 0.02221 0.02065 1.91814 A12 2.01002 -0.01669 0.00452 -0.06461 -0.06002 1.95000 A13 1.87116 -0.00215 0.00024 0.00100 0.00079 1.87195 A14 1.90880 0.00519 -0.00004 0.01886 0.01918 1.92798 A15 1.88432 0.00259 -0.00231 0.00029 -0.00203 1.88229 A16 1.90722 0.01104 -0.00006 0.07201 0.06444 1.97166 A17 2.24471 -0.01934 0.02640 -0.07041 -0.05082 2.19389 A18 1.94601 0.01303 0.00198 0.08938 0.08431 2.03032 A19 2.15786 -0.00843 0.02040 -0.03006 -0.02047 2.13739 A20 2.14971 -0.00239 0.01964 -0.00258 0.00625 2.15597 A21 1.87179 0.01700 -0.00643 0.10671 0.08912 1.96091 A22 2.14971 -0.00239 0.01964 -0.00258 0.00625 2.15597 A23 2.15786 -0.00843 0.02040 -0.03006 -0.02047 2.13739 A24 1.87179 0.01700 -0.00643 0.10671 0.08912 1.96091 D1 1.25084 0.00576 0.01549 0.07558 0.09143 1.34226 D2 -3.00189 0.00742 0.01446 0.08704 0.10163 -2.90026 D3 -0.87275 0.00715 0.01534 0.09000 0.10524 -0.76751 D4 -1.20851 -0.00932 -0.01753 -0.11717 -0.13460 -1.34312 D5 0.82195 -0.00765 -0.01856 -0.10571 -0.12440 0.69755 D6 2.95109 -0.00793 -0.01768 -0.10275 -0.12079 2.83030 D7 3.05992 -0.00447 -0.00757 -0.03048 -0.03803 3.02189 D8 -0.61668 0.01519 0.04100 0.17783 0.22115 -0.39553 D9 0.61242 -0.01886 -0.04056 -0.21960 -0.26248 0.34995 D10 -3.06417 0.00080 0.00800 -0.01129 -0.00330 -3.06747 D11 1.00098 0.00035 -0.00175 0.00005 -0.00146 0.99952 D12 -1.02514 -0.00342 -0.00060 -0.02689 -0.02767 -1.05281 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11548 0.00377 -0.00115 0.02694 0.02621 -1.08926 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02514 0.00342 0.00060 0.02689 0.02767 1.05281 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11548 -0.00377 0.00115 -0.02694 -0.02621 1.08926 D19 -1.00098 -0.00035 0.00175 -0.00005 0.00146 -0.99952 D20 0.87275 -0.00715 -0.01534 -0.09000 -0.10524 0.76751 D21 -2.95109 0.00793 0.01768 0.10275 0.12079 -2.83030 D22 3.00189 -0.00742 -0.01446 -0.08704 -0.10163 2.90026 D23 -0.82195 0.00765 0.01856 0.10571 0.12440 -0.69755 D24 -1.25084 -0.00576 -0.01549 -0.07558 -0.09143 -1.34226 D25 1.20851 0.00932 0.01753 0.11717 0.13460 1.34312 D26 0.61668 -0.01519 -0.04100 -0.17783 -0.22115 0.39553 D27 -3.05992 0.00447 0.00757 0.03048 0.03803 -3.02189 D28 3.06417 -0.00080 -0.00800 0.01129 0.00330 3.06747 D29 -0.61242 0.01886 0.04056 0.21960 0.26248 -0.34995 Item Value Threshold Converged? Maximum Force 0.060179 0.000450 NO RMS Force 0.014406 0.000300 NO Maximum Displacement 0.376400 0.001800 NO RMS Displacement 0.106525 0.001200 NO Predicted change in Energy=-4.074744D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.910220 0.382194 -0.002082 2 6 0 -0.622272 -0.418713 0.174563 3 1 0 -1.841922 1.386317 0.398678 4 1 0 -0.571300 -0.742402 1.208365 5 1 0 -0.643256 -1.312533 -0.442248 6 6 0 0.622272 0.418713 -0.174563 7 1 0 0.643256 1.312533 0.442248 8 1 0 0.571300 0.742402 -1.208365 9 6 0 1.910220 -0.382194 0.002082 10 1 0 1.841922 -1.386317 -0.398678 11 6 0 -3.125636 -0.125454 -0.107159 12 1 0 -4.010699 0.490240 -0.122341 13 1 0 -3.324077 -1.139179 -0.428794 14 6 0 3.125636 0.125454 0.107159 15 1 0 3.324077 1.139179 0.428794 16 1 0 4.010699 -0.490240 0.122341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526913 0.000000 3 H 1.083299 2.189956 0.000000 4 H 2.126641 1.084490 2.607972 0.000000 5 H 2.161260 1.086191 3.070464 1.747784 0.000000 6 C 2.538621 1.540150 2.708711 2.164554 2.161118 7 H 2.753761 2.161118 2.486655 2.506959 3.054247 8 H 2.782591 2.164554 2.969992 3.057902 2.506959 9 C 3.896160 2.538621 4.166952 2.782591 2.753761 10 H 4.166952 2.708711 4.679100 2.969992 2.486655 11 C 1.321356 2.536178 2.046764 2.938683 2.771940 12 H 2.106692 3.520765 2.403749 3.888399 3.833015 13 H 2.120295 2.860570 3.042963 3.227305 2.686453 14 C 5.043579 3.787806 5.133360 3.953880 4.071142 15 H 5.306274 4.250333 5.171995 4.395685 4.744401 16 H 5.986142 4.633817 6.152317 4.715692 4.759646 6 7 8 9 10 6 C 0.000000 7 H 1.086191 0.000000 8 H 1.084490 1.747784 0.000000 9 C 1.526913 2.161260 2.126641 0.000000 10 H 2.189956 3.070464 2.607972 1.083299 0.000000 11 C 3.787806 4.071142 3.953880 5.043579 5.133360 12 H 4.633817 4.759646 4.715692 5.986142 6.152317 13 H 4.250333 4.744401 4.395685 5.306274 5.171995 14 C 2.536178 2.771940 2.938683 1.321356 2.046764 15 H 2.860570 2.686453 3.227305 2.120295 3.042963 16 H 3.520765 3.833015 3.888399 2.106692 2.403749 11 12 13 14 15 11 C 0.000000 12 H 1.078261 0.000000 13 H 1.081882 1.794539 0.000000 14 C 6.259975 7.149337 6.594341 0.000000 15 H 6.594341 7.384024 7.079853 1.081882 0.000000 16 H 7.149337 8.084803 7.384024 1.078261 1.794539 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 -1.910220 0.382194 -0.002082 2 6 0 -0.622272 -0.418713 0.174563 3 1 0 -1.841922 1.386317 0.398678 4 1 0 -0.571300 -0.742402 1.208365 5 1 0 -0.643256 -1.312533 -0.442248 6 6 0 0.622272 0.418713 -0.174563 7 1 0 0.643256 1.312533 0.442248 8 1 0 0.571300 0.742402 -1.208365 9 6 0 1.910220 -0.382194 0.002082 10 1 0 1.841922 -1.386317 -0.398678 11 6 0 -3.125636 -0.125454 -0.107159 12 1 0 -4.010699 0.490240 -0.122341 13 1 0 -3.324077 -1.139179 -0.428794 14 6 0 3.125636 0.125454 0.107159 15 1 0 3.324077 1.139179 0.428794 16 1 0 4.010699 -0.490240 0.122341 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5577430 1.2652498 1.2203037 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 210.4095506589 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= 6.37D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "CR_anti2_opt_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.006952 0.001140 0.000749 Ang= -0.81 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (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) = -231.672273980 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0021 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 -0.005927993 -0.005499168 0.044746410 2 6 -0.007062948 0.002576755 -0.013691371 3 1 0.002485662 0.002491935 -0.013616974 4 1 0.001836043 0.001409564 0.001078492 5 1 -0.000733352 0.000412733 0.000205563 6 6 0.007062948 -0.002576755 0.013691371 7 1 0.000733352 -0.000412733 -0.000205563 8 1 -0.001836043 -0.001409564 -0.001078492 9 6 0.005927993 0.005499168 -0.044746410 10 1 -0.002485662 -0.002491935 0.013616974 11 6 -0.003900947 -0.001757085 -0.034286730 12 1 0.004250481 0.001763919 0.007666073 13 1 0.005933092 0.000633719 0.007259635 14 6 0.003900947 0.001757085 0.034286730 15 1 -0.005933092 -0.000633719 -0.007259635 16 1 -0.004250481 -0.001763919 -0.007666073 ------------------------------------------------------------------- Cartesian Forces: Max 0.044746410 RMS 0.012712887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010875309 RMS 0.004236986 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.99D-02 DEPred=-4.07D-02 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 6.97D-01 DXNew= 8.4853D-01 2.0895D+00 Trust test= 9.80D-01 RLast= 6.97D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00422 0.00577 0.00577 0.01766 0.01980 Eigenvalues --- 0.02681 0.02705 0.02877 0.04039 0.04205 Eigenvalues --- 0.04261 0.05449 0.05494 0.09234 0.09267 Eigenvalues --- 0.12740 0.12772 0.15153 0.15159 0.15973 Eigenvalues --- 0.16000 0.16000 0.16636 0.20890 0.21943 Eigenvalues --- 0.22286 0.24554 0.29819 0.30627 0.30927 Eigenvalues --- 0.31316 0.31347 0.31348 0.31350 0.31350 Eigenvalues --- 0.32246 0.37044 0.37230 0.37230 0.37296 Eigenvalues --- 0.53930 0.59027 RFO step: Lambda=-1.18533917D-02 EMin= 4.21650096D-03 Quartic linear search produced a step of 0.53094. Iteration 1 RMS(Cart)= 0.06858756 RMS(Int)= 0.01020871 Iteration 2 RMS(Cart)= 0.00790561 RMS(Int)= 0.00503495 Iteration 3 RMS(Cart)= 0.00009594 RMS(Int)= 0.00503404 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00503404 ClnCor: largest displacement from symmetrization is 7.93D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88545 -0.00500 -0.03514 0.00633 -0.02881 2.85663 R2 2.04714 -0.00257 0.00334 -0.01199 -0.00865 2.03849 R3 2.49700 -0.00449 -0.05270 0.02923 -0.02347 2.47353 R4 2.04939 0.00069 0.01469 -0.00632 0.00837 2.05776 R5 2.05260 -0.00044 0.00906 -0.00720 0.00186 2.05446 R6 2.91046 0.00127 -0.00859 0.01247 0.00388 2.91434 R7 2.05260 -0.00044 0.00906 -0.00720 0.00186 2.05446 R8 2.04939 0.00069 0.01469 -0.00632 0.00837 2.05776 R9 2.88545 -0.00500 -0.03514 0.00633 -0.02881 2.85663 R10 2.04714 -0.00257 0.00334 -0.01199 -0.00865 2.03849 R11 2.49700 -0.00449 -0.05270 0.02923 -0.02347 2.47353 R12 2.03762 -0.00259 -0.01470 0.00182 -0.01289 2.02473 R13 2.04446 -0.00384 -0.01117 -0.00598 -0.01715 2.02731 R14 2.04446 -0.00384 -0.01117 -0.00598 -0.01715 2.02731 R15 2.03762 -0.00259 -0.01470 0.00182 -0.01289 2.02473 A1 1.97166 0.00293 0.03421 0.02004 0.03856 2.01022 A2 2.19389 -0.00330 -0.02698 0.01884 -0.02352 2.17038 A3 2.03032 0.00423 0.04476 0.03264 0.06218 2.09250 A4 1.88229 -0.00005 -0.00108 0.01205 0.01106 1.89335 A5 1.92798 -0.00155 0.01019 -0.02024 -0.00983 1.91815 A6 1.95000 0.00332 -0.03187 0.04812 0.01631 1.96630 A7 1.87195 0.00104 0.00042 0.00501 0.00514 1.87709 A8 1.91814 -0.00228 0.01097 -0.03018 -0.01963 1.89850 A9 1.91168 -0.00059 0.01288 -0.01636 -0.00348 1.90819 A10 1.91168 -0.00059 0.01288 -0.01636 -0.00348 1.90819 A11 1.91814 -0.00228 0.01097 -0.03018 -0.01963 1.89850 A12 1.95000 0.00332 -0.03187 0.04812 0.01631 1.96630 A13 1.87195 0.00104 0.00042 0.00501 0.00514 1.87709 A14 1.92798 -0.00155 0.01019 -0.02024 -0.00983 1.91815 A15 1.88229 -0.00005 -0.00108 0.01205 0.01106 1.89335 A16 1.97166 0.00293 0.03421 0.02004 0.03856 2.01022 A17 2.19389 -0.00330 -0.02698 0.01884 -0.02352 2.17038 A18 2.03032 0.00423 0.04476 0.03264 0.06218 2.09250 A19 2.13739 -0.00212 -0.01087 -0.00391 -0.02133 2.11606 A20 2.15597 -0.00313 0.00332 -0.02533 -0.02856 2.12740 A21 1.96091 0.00730 0.04732 0.03249 0.07321 2.03412 A22 2.15597 -0.00313 0.00332 -0.02533 -0.02856 2.12740 A23 2.13739 -0.00212 -0.01087 -0.00391 -0.02133 2.11606 A24 1.96091 0.00730 0.04732 0.03249 0.07321 2.03412 D1 1.34226 0.00422 0.04854 0.05255 0.10064 1.44290 D2 -2.90026 0.00458 0.05396 0.05444 0.10776 -2.79250 D3 -0.76751 0.00503 0.05588 0.05251 0.10755 -0.65996 D4 -1.34312 -0.00661 -0.07147 -0.13197 -0.20260 -1.54572 D5 0.69755 -0.00624 -0.06605 -0.13008 -0.19548 0.50207 D6 2.83030 -0.00579 -0.06413 -0.13201 -0.19569 2.63461 D7 3.02189 -0.00012 -0.02019 0.09679 0.07818 3.10007 D8 -0.39553 0.01057 0.11742 0.11687 0.23650 -0.15903 D9 0.34995 -0.01088 -0.13936 -0.09016 -0.23173 0.11822 D10 -3.06747 -0.00019 -0.00175 -0.07007 -0.07341 -3.14088 D11 0.99952 0.00014 -0.00078 0.00461 0.00393 1.00345 D12 -1.05281 0.00057 -0.01469 0.02602 0.01111 -1.04170 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.08926 -0.00043 0.01392 -0.02141 -0.00718 -1.09644 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.05281 -0.00057 0.01469 -0.02602 -0.01111 1.04170 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.08926 0.00043 -0.01392 0.02141 0.00718 1.09644 D19 -0.99952 -0.00014 0.00078 -0.00461 -0.00393 -1.00345 D20 0.76751 -0.00503 -0.05588 -0.05251 -0.10755 0.65996 D21 -2.83030 0.00579 0.06413 0.13201 0.19569 -2.63461 D22 2.90026 -0.00458 -0.05396 -0.05444 -0.10776 2.79250 D23 -0.69755 0.00624 0.06605 0.13008 0.19548 -0.50207 D24 -1.34226 -0.00422 -0.04854 -0.05255 -0.10064 -1.44290 D25 1.34312 0.00661 0.07147 0.13197 0.20260 1.54572 D26 0.39553 -0.01057 -0.11742 -0.11687 -0.23650 0.15903 D27 -3.02189 0.00012 0.02019 -0.09679 -0.07818 -3.10007 D28 3.06747 0.00019 0.00175 0.07007 0.07341 3.14088 D29 -0.34995 0.01088 0.13936 0.09016 0.23173 -0.11822 Item Value Threshold Converged? Maximum Force 0.010875 0.000450 NO RMS Force 0.004237 0.000300 NO Maximum Displacement 0.241065 0.001800 NO RMS Displacement 0.071061 0.001200 NO Predicted change in Energy=-1.564612D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900691 0.392002 0.107837 2 6 0 -0.621910 -0.408594 0.202177 3 1 0 -1.818610 1.424942 0.407739 4 1 0 -0.500747 -0.745638 1.230509 5 1 0 -0.691607 -1.292792 -0.426536 6 6 0 0.621910 0.408594 -0.202177 7 1 0 0.691607 1.292792 0.426536 8 1 0 0.500747 0.745638 -1.230509 9 6 0 1.900691 -0.392002 -0.107837 10 1 0 1.818610 -1.424942 -0.407739 11 6 0 -3.077681 -0.122882 -0.142961 12 1 0 -3.958479 0.486903 -0.161487 13 1 0 -3.196511 -1.146088 -0.442704 14 6 0 3.077681 0.122882 0.142961 15 1 0 3.196511 1.146088 0.442704 16 1 0 3.958479 -0.486903 0.161487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511666 0.000000 3 H 1.078723 2.199136 0.000000 4 H 2.124726 1.088920 2.669294 0.000000 5 H 2.141487 1.087173 3.058141 1.755450 0.000000 6 C 2.541633 1.542202 2.713134 2.155273 2.161106 7 H 2.762789 2.161106 2.513763 2.494650 3.053893 8 H 2.771847 2.155273 2.919713 3.046885 2.494650 9 C 3.887375 2.541633 4.171367 2.771847 2.762789 10 H 4.171367 2.713134 4.692143 2.919713 2.513763 11 C 1.308935 2.496309 2.069853 2.985772 2.672536 12 H 2.077506 3.473738 2.404781 3.925904 3.729613 13 H 2.085177 2.754694 3.038430 3.197991 2.509248 14 C 4.985764 3.738040 5.073374 3.839562 4.066447 15 H 5.163550 4.129797 5.022988 4.227171 4.671314 16 H 5.924966 4.581239 6.090200 4.592869 4.755894 6 7 8 9 10 6 C 0.000000 7 H 1.087173 0.000000 8 H 1.088920 1.755450 0.000000 9 C 1.511666 2.141487 2.124726 0.000000 10 H 2.199136 3.058141 2.669294 1.078723 0.000000 11 C 3.738040 4.066447 3.839562 4.985764 5.073374 12 H 4.581239 4.755894 4.592869 5.924966 6.090200 13 H 4.129797 4.671314 4.227171 5.163550 5.022988 14 C 2.496309 2.672536 2.985772 1.308935 2.069853 15 H 2.754694 2.509248 3.197991 2.085177 3.038430 16 H 3.473738 3.729613 3.925904 2.077506 2.404781 11 12 13 14 15 11 C 0.000000 12 H 1.071441 0.000000 13 H 1.072808 1.823825 0.000000 14 C 6.166897 7.052144 6.427967 0.000000 15 H 6.427967 7.210648 6.848995 1.072808 0.000000 16 H 7.052144 7.983159 7.210648 1.071441 1.823825 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 -1.900691 0.392002 0.107837 2 6 0 -0.621910 -0.408594 0.202177 3 1 0 -1.818610 1.424942 0.407739 4 1 0 -0.500747 -0.745638 1.230509 5 1 0 -0.691607 -1.292792 -0.426536 6 6 0 0.621910 0.408594 -0.202177 7 1 0 0.691607 1.292792 0.426536 8 1 0 0.500747 0.745638 -1.230509 9 6 0 1.900691 -0.392002 -0.107837 10 1 0 1.818610 -1.424942 -0.407739 11 6 0 -3.077681 -0.122882 -0.142961 12 1 0 -3.958479 0.486903 -0.161487 13 1 0 -3.196511 -1.146088 -0.442704 14 6 0 3.077681 0.122882 0.142961 15 1 0 3.196511 1.146088 0.442704 16 1 0 3.958479 -0.486903 0.161487 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7023952 1.2973388 1.2524997 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 212.0060326199 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= 6.04D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "CR_anti2_opt_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.008111 -0.002396 0.000498 Ang= -0.97 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (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) = -231.687202801 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0015 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 0.007756342 0.001137047 0.015677780 2 6 0.001198906 -0.001693456 -0.000975947 3 1 -0.000442581 -0.000172817 -0.003448205 4 1 0.000910720 0.000395149 -0.001317444 5 1 -0.000422702 0.000563273 0.001506505 6 6 -0.001198906 0.001693456 0.000975947 7 1 0.000422702 -0.000563273 -0.001506505 8 1 -0.000910720 -0.000395149 0.001317444 9 6 -0.007756342 -0.001137047 -0.015677780 10 1 0.000442581 0.000172817 0.003448205 11 6 -0.006208823 0.001855861 -0.014680548 12 1 -0.002569030 -0.000693221 0.002467752 13 1 -0.001043179 -0.002141031 0.002548704 14 6 0.006208823 -0.001855861 0.014680548 15 1 0.001043179 0.002141031 -0.002548704 16 1 0.002569030 0.000693221 -0.002467752 ------------------------------------------------------------------- Cartesian Forces: Max 0.015677780 RMS 0.005053700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.011067585 RMS 0.002492774 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.49D-02 DEPred=-1.56D-02 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 7.58D-01 DXNew= 1.4270D+00 2.2754D+00 Trust test= 9.54D-01 RLast= 7.58D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00422 0.00567 0.00577 0.01500 0.02184 Eigenvalues --- 0.02681 0.02704 0.02722 0.03316 0.04133 Eigenvalues --- 0.04176 0.05473 0.05515 0.09333 0.09367 Eigenvalues --- 0.12828 0.12848 0.15849 0.15885 0.15983 Eigenvalues --- 0.16000 0.16000 0.16977 0.21178 0.21980 Eigenvalues --- 0.22030 0.24630 0.29799 0.30614 0.30927 Eigenvalues --- 0.31310 0.31347 0.31350 0.31350 0.31350 Eigenvalues --- 0.32291 0.37210 0.37230 0.37230 0.37327 Eigenvalues --- 0.53930 0.61653 RFO step: Lambda=-2.81525383D-03 EMin= 4.21650096D-03 Quartic linear search produced a step of 0.32374. Iteration 1 RMS(Cart)= 0.05667327 RMS(Int)= 0.00286150 Iteration 2 RMS(Cart)= 0.00309541 RMS(Int)= 0.00200675 Iteration 3 RMS(Cart)= 0.00000350 RMS(Int)= 0.00200675 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00200675 ClnCor: largest displacement from symmetrization is 2.00D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85663 0.00195 -0.00933 0.00859 -0.00074 2.85589 R2 2.03849 -0.00116 -0.00280 -0.00070 -0.00350 2.03499 R3 2.47353 0.01107 -0.00760 0.02319 0.01559 2.48912 R4 2.05776 -0.00127 0.00271 -0.00235 0.00036 2.05812 R5 2.05446 -0.00130 0.00060 -0.00253 -0.00193 2.05253 R6 2.91434 0.00152 0.00126 0.00397 0.00522 2.91956 R7 2.05446 -0.00130 0.00060 -0.00253 -0.00193 2.05253 R8 2.05776 -0.00127 0.00271 -0.00235 0.00036 2.05812 R9 2.85663 0.00195 -0.00933 0.00859 -0.00074 2.85589 R10 2.03849 -0.00116 -0.00280 -0.00070 -0.00350 2.03499 R11 2.47353 0.01107 -0.00760 0.02319 0.01559 2.48912 R12 2.02473 0.00167 -0.00417 0.00610 0.00193 2.02666 R13 2.02731 0.00145 -0.00555 0.00659 0.00104 2.02835 R14 2.02731 0.00145 -0.00555 0.00659 0.00104 2.02835 R15 2.02473 0.00167 -0.00417 0.00610 0.00193 2.02666 A1 2.01022 0.00001 0.01248 0.00312 0.00957 2.01978 A2 2.17038 0.00212 -0.00761 0.01118 -0.00246 2.16791 A3 2.09250 -0.00168 0.02013 -0.01170 0.00241 2.09491 A4 1.89335 0.00092 0.00358 0.01110 0.01473 1.90808 A5 1.91815 -0.00011 -0.00318 -0.00129 -0.00449 1.91366 A6 1.96630 -0.00072 0.00528 -0.01450 -0.00923 1.95708 A7 1.87709 -0.00033 0.00166 -0.00425 -0.00260 1.87449 A8 1.89850 -0.00012 -0.00636 0.00683 0.00048 1.89898 A9 1.90819 0.00037 -0.00113 0.00265 0.00147 1.90967 A10 1.90819 0.00037 -0.00113 0.00265 0.00147 1.90967 A11 1.89850 -0.00012 -0.00636 0.00683 0.00048 1.89898 A12 1.96630 -0.00072 0.00528 -0.01450 -0.00923 1.95708 A13 1.87709 -0.00033 0.00166 -0.00425 -0.00260 1.87449 A14 1.91815 -0.00011 -0.00318 -0.00129 -0.00449 1.91366 A15 1.89335 0.00092 0.00358 0.01110 0.01473 1.90808 A16 2.01022 0.00001 0.01248 0.00312 0.00957 2.01978 A17 2.17038 0.00212 -0.00761 0.01118 -0.00246 2.16791 A18 2.09250 -0.00168 0.02013 -0.01170 0.00241 2.09491 A19 2.11606 0.00171 -0.00691 0.01316 0.00323 2.11929 A20 2.12740 0.00003 -0.00925 0.00451 -0.00775 2.11965 A21 2.03412 -0.00123 0.02370 -0.01058 0.01011 2.04423 A22 2.12740 0.00003 -0.00925 0.00451 -0.00775 2.11965 A23 2.11606 0.00171 -0.00691 0.01316 0.00323 2.11929 A24 2.03412 -0.00123 0.02370 -0.01058 0.01011 2.04423 D1 1.44290 0.00080 0.03258 -0.07853 -0.04610 1.39680 D2 -2.79250 0.00088 0.03489 -0.07793 -0.04322 -2.83572 D3 -0.65996 0.00078 0.03482 -0.08548 -0.05081 -0.71077 D4 -1.54572 -0.00245 -0.06559 -0.09696 -0.16238 -1.70809 D5 0.50207 -0.00237 -0.06329 -0.09636 -0.15950 0.34257 D6 2.63461 -0.00247 -0.06335 -0.10390 -0.16709 2.46752 D7 3.10007 -0.00077 0.02531 -0.02771 -0.00206 3.09800 D8 -0.15903 0.00451 0.07657 0.04569 0.12257 -0.03646 D9 0.11822 -0.00432 -0.07502 -0.04828 -0.12362 -0.00540 D10 -3.14088 0.00096 -0.02377 0.02511 0.00101 -3.13987 D11 1.00345 0.00036 0.00127 0.00964 0.01091 1.01436 D12 -1.04170 0.00062 0.00360 0.00936 0.01293 -1.02877 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.09644 -0.00025 -0.00232 0.00028 -0.00202 -1.09846 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.04170 -0.00062 -0.00360 -0.00936 -0.01293 1.02877 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.09644 0.00025 0.00232 -0.00028 0.00202 1.09846 D19 -1.00345 -0.00036 -0.00127 -0.00964 -0.01091 -1.01436 D20 0.65996 -0.00078 -0.03482 0.08548 0.05081 0.71077 D21 -2.63461 0.00247 0.06335 0.10390 0.16709 -2.46752 D22 2.79250 -0.00088 -0.03489 0.07793 0.04322 2.83572 D23 -0.50207 0.00237 0.06329 0.09636 0.15950 -0.34257 D24 -1.44290 -0.00080 -0.03258 0.07853 0.04610 -1.39680 D25 1.54572 0.00245 0.06559 0.09696 0.16238 1.70809 D26 0.15903 -0.00451 -0.07657 -0.04569 -0.12257 0.03646 D27 -3.10007 0.00077 -0.02531 0.02771 0.00206 -3.09800 D28 3.14088 -0.00096 0.02377 -0.02511 -0.00101 3.13987 D29 -0.11822 0.00432 0.07502 0.04828 0.12362 0.00540 Item Value Threshold Converged? Maximum Force 0.011068 0.000450 NO RMS Force 0.002493 0.000300 NO Maximum Displacement 0.134730 0.001800 NO RMS Displacement 0.057319 0.001200 NO Predicted change in Energy=-2.657712D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.891656 0.390212 0.172333 2 6 0 -0.609660 -0.406849 0.243962 3 1 0 -1.818652 1.421084 0.475022 4 1 0 -0.435367 -0.717379 1.273209 5 1 0 -0.705787 -1.307652 -0.355240 6 6 0 0.609660 0.406849 -0.243962 7 1 0 0.705787 1.307652 0.355240 8 1 0 0.435367 0.717379 -1.273209 9 6 0 1.891656 -0.390212 -0.172333 10 1 0 1.818652 -1.421084 -0.475022 11 6 0 -3.055293 -0.109690 -0.189643 12 1 0 -3.945840 0.487884 -0.186889 13 1 0 -3.154374 -1.134253 -0.493869 14 6 0 3.055293 0.109690 0.189643 15 1 0 3.154374 1.134253 0.493869 16 1 0 3.945840 -0.487884 0.186889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511274 0.000000 3 H 1.076869 2.203722 0.000000 4 H 2.135290 1.089108 2.669008 0.000000 5 H 2.137138 1.086154 3.061667 1.753111 0.000000 6 C 2.535776 1.544964 2.728060 2.158189 2.163862 7 H 2.760772 2.163862 2.529824 2.499131 3.055674 8 H 2.758925 2.158189 2.938046 3.049747 2.499131 9 C 3.878311 2.535776 4.179263 2.758925 2.760772 10 H 4.179263 2.728060 4.712800 2.938046 2.529824 11 C 1.317186 2.501487 2.077096 3.061573 2.642482 12 H 2.087643 3.480844 2.415350 3.988479 3.708130 13 H 2.088606 2.747559 3.041816 3.269456 2.458630 14 C 4.954926 3.701573 5.055347 3.747382 4.056043 15 H 5.110714 4.074972 4.981327 4.113655 4.645937 16 H 5.903187 4.556578 6.079189 4.519705 4.754320 6 7 8 9 10 6 C 0.000000 7 H 1.086154 0.000000 8 H 1.089108 1.753111 0.000000 9 C 1.511274 2.137138 2.135290 0.000000 10 H 2.203722 3.061667 2.669008 1.076869 0.000000 11 C 3.701573 4.056043 3.747382 4.954926 5.055347 12 H 4.556578 4.754320 4.519705 5.903187 6.079189 13 H 4.074972 4.645937 4.113655 5.110714 4.981327 14 C 2.501487 2.642482 3.061573 1.317186 2.077096 15 H 2.747559 2.458630 3.269456 2.088606 3.041816 16 H 3.480844 3.708130 3.988479 2.087643 2.415350 11 12 13 14 15 11 C 0.000000 12 H 1.072463 0.000000 13 H 1.073358 1.830842 0.000000 14 C 6.126275 7.021443 6.369815 0.000000 15 H 6.369815 7.162001 6.776580 1.073358 0.000000 16 H 7.021443 7.960555 7.162001 1.072463 1.830842 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 -1.891656 0.390212 0.172333 2 6 0 -0.609660 -0.406849 0.243962 3 1 0 -1.818652 1.421084 0.475022 4 1 0 -0.435367 -0.717379 1.273209 5 1 0 -0.705787 -1.307652 -0.355240 6 6 0 0.609660 0.406849 -0.243962 7 1 0 0.705787 1.307652 0.355240 8 1 0 0.435367 0.717379 -1.273209 9 6 0 1.891656 -0.390212 -0.172333 10 1 0 1.818652 -1.421084 -0.475022 11 6 0 -3.055293 -0.109690 -0.189643 12 1 0 -3.945840 0.487884 -0.186889 13 1 0 -3.154374 -1.134253 -0.493869 14 6 0 3.055293 0.109690 0.189643 15 1 0 3.154374 1.134253 0.493869 16 1 0 3.945840 -0.487884 0.186889 --------------------------------------------------------------------- Rotational constants (GHZ): 18.7191784 1.3100019 1.2696481 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 212.0286461752 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= 6.24D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "CR_anti2_opt_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003598 -0.000096 0.000671 Ang= -0.42 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (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) = -231.690106866 A.U. after 11 cycles NFock= 11 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 -0.001388605 -0.002744020 0.001479201 2 6 0.000382655 -0.000303331 0.000616634 3 1 -0.000601779 -0.000222224 0.000421687 4 1 0.000413771 0.001176328 -0.001266227 5 1 -0.000123119 0.000284684 0.000964023 6 6 -0.000382655 0.000303331 -0.000616634 7 1 0.000123119 -0.000284684 -0.000964023 8 1 -0.000413771 -0.001176328 0.001266227 9 6 0.001388605 0.002744020 -0.001479201 10 1 0.000601779 0.000222224 -0.000421687 11 6 0.002694050 0.003275191 0.000362227 12 1 -0.001070585 -0.000575641 -0.001089413 13 1 -0.001369959 -0.000544015 -0.000438331 14 6 -0.002694050 -0.003275191 -0.000362227 15 1 0.001369959 0.000544015 0.000438331 16 1 0.001070585 0.000575641 0.001089413 ------------------------------------------------------------------- Cartesian Forces: Max 0.003275191 RMS 0.001293943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002428985 RMS 0.000873266 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 Update second derivatives using D2CorX and points 5 6 DE= -2.90D-03 DEPred=-2.66D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.85D-01 DXNew= 2.4000D+00 1.4561D+00 Trust test= 1.09D+00 RLast= 4.85D-01 DXMaxT set to 1.46D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00416 0.00422 0.00577 0.01462 0.01980 Eigenvalues --- 0.02681 0.02682 0.02694 0.04177 0.04182 Eigenvalues --- 0.04290 0.05482 0.05523 0.09250 0.09288 Eigenvalues --- 0.12774 0.12794 0.15920 0.15993 0.16000 Eigenvalues --- 0.16000 0.16021 0.16830 0.20885 0.21962 Eigenvalues --- 0.22002 0.24993 0.29793 0.30619 0.30927 Eigenvalues --- 0.31331 0.31347 0.31348 0.31350 0.31350 Eigenvalues --- 0.32338 0.37126 0.37230 0.37230 0.37293 Eigenvalues --- 0.53930 0.63169 RFO step: Lambda=-1.53282433D-03 EMin= 4.16316202D-03 Quartic linear search produced a step of 0.31464. Iteration 1 RMS(Cart)= 0.08346133 RMS(Int)= 0.00265730 Iteration 2 RMS(Cart)= 0.00425930 RMS(Int)= 0.00042922 Iteration 3 RMS(Cart)= 0.00000541 RMS(Int)= 0.00042920 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042920 ClnCor: largest displacement from symmetrization is 9.50D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85589 0.00101 -0.00023 0.00271 0.00248 2.85837 R2 2.03499 -0.00013 -0.00110 -0.00028 -0.00139 2.03360 R3 2.48912 -0.00072 0.00491 -0.00538 -0.00047 2.48865 R4 2.05812 -0.00147 0.00011 -0.00514 -0.00503 2.05309 R5 2.05253 -0.00076 -0.00061 -0.00258 -0.00318 2.04935 R6 2.91956 0.00099 0.00164 0.00347 0.00512 2.92467 R7 2.05253 -0.00076 -0.00061 -0.00258 -0.00318 2.04935 R8 2.05812 -0.00147 0.00011 -0.00514 -0.00503 2.05309 R9 2.85589 0.00101 -0.00023 0.00271 0.00248 2.85837 R10 2.03499 -0.00013 -0.00110 -0.00028 -0.00139 2.03360 R11 2.48912 -0.00072 0.00491 -0.00538 -0.00047 2.48865 R12 2.02666 0.00057 0.00061 0.00132 0.00193 2.02859 R13 2.02835 0.00077 0.00033 0.00234 0.00267 2.03102 R14 2.02835 0.00077 0.00033 0.00234 0.00267 2.03102 R15 2.02666 0.00057 0.00061 0.00132 0.00193 2.02859 A1 2.01978 -0.00072 0.00301 -0.00248 -0.00073 2.01905 A2 2.16791 0.00243 -0.00078 0.01241 0.01037 2.17828 A3 2.09491 -0.00169 0.00076 -0.00896 -0.00946 2.08545 A4 1.90808 -0.00002 0.00463 -0.00038 0.00425 1.91233 A5 1.91366 -0.00014 -0.00141 0.00119 -0.00023 1.91343 A6 1.95708 0.00059 -0.00290 0.00046 -0.00245 1.95463 A7 1.87449 0.00015 -0.00082 0.00140 0.00059 1.87508 A8 1.89898 -0.00039 0.00015 -0.00246 -0.00230 1.89668 A9 1.90967 -0.00021 0.00046 -0.00019 0.00026 1.90992 A10 1.90967 -0.00021 0.00046 -0.00019 0.00026 1.90992 A11 1.89898 -0.00039 0.00015 -0.00246 -0.00230 1.89668 A12 1.95708 0.00059 -0.00290 0.00046 -0.00245 1.95463 A13 1.87449 0.00015 -0.00082 0.00140 0.00059 1.87508 A14 1.91366 -0.00014 -0.00141 0.00119 -0.00023 1.91343 A15 1.90808 -0.00002 0.00463 -0.00038 0.00425 1.91233 A16 2.01978 -0.00072 0.00301 -0.00248 -0.00073 2.01905 A17 2.16791 0.00243 -0.00078 0.01241 0.01037 2.17828 A18 2.09491 -0.00169 0.00076 -0.00896 -0.00946 2.08545 A19 2.11929 0.00095 0.00102 0.00556 0.00591 2.12519 A20 2.11965 0.00088 -0.00244 0.00701 0.00390 2.12355 A21 2.04423 -0.00182 0.00318 -0.01229 -0.00978 2.03444 A22 2.11965 0.00088 -0.00244 0.00701 0.00390 2.12355 A23 2.11929 0.00095 0.00102 0.00556 0.00591 2.12519 A24 2.04423 -0.00182 0.00318 -0.01229 -0.00978 2.03444 D1 1.39680 -0.00047 -0.01450 -0.10241 -0.11683 1.27997 D2 -2.83572 -0.00038 -0.01360 -0.10025 -0.11376 -2.94948 D3 -0.71077 -0.00035 -0.01599 -0.09935 -0.11524 -0.82601 D4 -1.70809 -0.00116 -0.05109 -0.13296 -0.18415 -1.89224 D5 0.34257 -0.00108 -0.05018 -0.13079 -0.18108 0.16150 D6 2.46752 -0.00104 -0.05257 -0.12990 -0.18255 2.28497 D7 3.09800 0.00097 -0.00065 0.04913 0.04834 -3.13685 D8 -0.03646 0.00035 0.03856 0.00190 0.04031 0.00385 D9 -0.00540 0.00022 -0.03890 0.01720 -0.02155 -0.02695 D10 -3.13987 -0.00040 0.00032 -0.03004 -0.02957 3.11375 D11 1.01436 -0.00007 0.00343 -0.00168 0.00175 1.01611 D12 -1.02877 0.00009 0.00407 -0.00186 0.00221 -1.02656 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.09846 -0.00016 -0.00063 0.00017 -0.00046 -1.09892 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02877 -0.00009 -0.00407 0.00186 -0.00221 1.02656 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.09846 0.00016 0.00063 -0.00017 0.00046 1.09892 D19 -1.01436 0.00007 -0.00343 0.00168 -0.00175 -1.01611 D20 0.71077 0.00035 0.01599 0.09935 0.11524 0.82601 D21 -2.46752 0.00104 0.05257 0.12990 0.18255 -2.28497 D22 2.83572 0.00038 0.01360 0.10025 0.11376 2.94948 D23 -0.34257 0.00108 0.05018 0.13079 0.18108 -0.16150 D24 -1.39680 0.00047 0.01450 0.10241 0.11683 -1.27997 D25 1.70809 0.00116 0.05109 0.13296 0.18415 1.89224 D26 0.03646 -0.00035 -0.03856 -0.00190 -0.04031 -0.00385 D27 -3.09800 -0.00097 0.00065 -0.04913 -0.04834 3.13685 D28 3.13987 0.00040 -0.00032 0.03004 0.02957 -3.11375 D29 0.00540 -0.00022 0.03890 -0.01720 0.02155 0.02695 Item Value Threshold Converged? Maximum Force 0.002429 0.000450 NO RMS Force 0.000873 0.000300 NO Maximum Displacement 0.215944 0.001800 NO RMS Displacement 0.083899 0.001200 NO Predicted change in Energy=-1.043879D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.887416 0.375459 0.245088 2 6 0 -0.590469 -0.401037 0.298894 3 1 0 -1.835691 1.394131 0.588161 4 1 0 -0.356504 -0.647586 1.330806 5 1 0 -0.702271 -1.334912 -0.240968 6 6 0 0.590469 0.401037 -0.298894 7 1 0 0.702271 1.334912 0.240968 8 1 0 0.356504 0.647586 -1.330806 9 6 0 1.887416 -0.375459 -0.245088 10 1 0 1.835691 -1.394131 -0.588161 11 6 0 -3.028026 -0.097093 -0.213193 12 1 0 -3.920027 0.499838 -0.232562 13 1 0 -3.113126 -1.100796 -0.587990 14 6 0 3.028026 0.097093 0.213193 15 1 0 3.113126 1.100796 0.587990 16 1 0 3.920027 -0.499838 0.232562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512585 0.000000 3 H 1.076136 2.203833 0.000000 4 H 2.137544 1.086447 2.628331 0.000000 5 H 2.136864 1.084470 3.069165 1.749984 0.000000 6 C 2.537023 1.547671 2.767554 2.156916 2.165190 7 H 2.761711 2.165190 2.562284 2.497809 3.054989 8 H 2.755480 2.156916 3.007570 3.044672 2.497809 9 C 3.879885 2.537023 4.205624 2.755480 2.761711 10 H 4.205624 2.767554 4.757855 3.007570 2.562284 11 C 1.316935 2.509243 2.070648 3.134327 2.634787 12 H 2.091681 3.489983 2.412013 4.057019 3.704097 13 H 2.091821 2.764060 3.039710 3.389121 2.446928 14 C 4.923421 3.653626 5.047638 3.641242 4.021444 15 H 5.064495 4.006955 4.957502 3.955622 4.601858 16 H 5.873049 4.512066 6.069750 4.417769 4.720934 6 7 8 9 10 6 C 0.000000 7 H 1.084470 0.000000 8 H 1.086447 1.749984 0.000000 9 C 1.512585 2.136864 2.137544 0.000000 10 H 2.203833 3.069165 2.628331 1.076136 0.000000 11 C 3.653626 4.021444 3.641242 4.923421 5.047638 12 H 4.512066 4.720934 4.417769 5.873049 6.069750 13 H 4.006955 4.601858 3.955622 5.064495 4.957502 14 C 2.509243 2.634787 3.134327 1.316935 2.070648 15 H 2.764060 2.446928 3.389121 2.091821 3.039710 16 H 3.489983 3.704097 4.057019 2.091681 2.412013 11 12 13 14 15 11 C 0.000000 12 H 1.073485 0.000000 13 H 1.074772 1.827416 0.000000 14 C 6.074148 6.973976 6.307977 0.000000 15 H 6.307977 7.106314 6.707917 1.074772 0.000000 16 H 6.973976 7.917206 7.106314 1.073485 1.827416 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 -1.887416 0.375459 0.245088 2 6 0 -0.590469 -0.401037 0.298894 3 1 0 -1.835691 1.394131 0.588161 4 1 0 -0.356504 -0.647586 1.330806 5 1 0 -0.702271 -1.334912 -0.240968 6 6 0 0.590469 0.401037 -0.298894 7 1 0 0.702271 1.334912 0.240968 8 1 0 0.356504 0.647586 -1.330806 9 6 0 1.887416 -0.375459 -0.245088 10 1 0 1.835691 -1.394131 -0.588161 11 6 0 -3.028026 -0.097093 -0.213193 12 1 0 -3.920027 0.499838 -0.232562 13 1 0 -3.113126 -1.100796 -0.587990 14 6 0 3.028026 0.097093 0.213193 15 1 0 3.113126 1.100796 0.587990 16 1 0 3.920027 -0.499838 0.232562 --------------------------------------------------------------------- Rotational constants (GHZ): 17.6914598 1.3225025 1.2908529 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 212.1963422686 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= 6.39D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "CR_anti2_opt_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002587 -0.002204 0.000060 Ang= -0.39 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (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) = -231.691381164 A.U. after 11 cycles NFock= 11 Conv=0.40D-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 0.000622543 -0.000153753 -0.003687073 2 6 -0.001281714 -0.000242270 0.001336577 3 1 -0.000122047 -0.000122314 0.002440601 4 1 0.000561737 0.000632536 0.000224434 5 1 -0.000216301 -0.000521466 0.000188198 6 6 0.001281714 0.000242270 -0.001336577 7 1 0.000216301 0.000521466 -0.000188198 8 1 -0.000561737 -0.000632536 -0.000224434 9 6 -0.000622543 0.000153753 0.003687073 10 1 0.000122047 0.000122314 -0.002440601 11 6 0.001498689 0.000207935 0.000234699 12 1 0.000017391 -0.000314376 -0.000124348 13 1 -0.000598000 0.000121160 0.000234105 14 6 -0.001498689 -0.000207935 -0.000234699 15 1 0.000598000 -0.000121160 -0.000234105 16 1 -0.000017391 0.000314376 0.000124348 ------------------------------------------------------------------- Cartesian Forces: Max 0.003687073 RMS 0.001070168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001318419 RMS 0.000527756 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 6 7 DE= -1.27D-03 DEPred=-1.04D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 5.40D-01 DXNew= 2.4488D+00 1.6191D+00 Trust test= 1.22D+00 RLast= 5.40D-01 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00178 0.00422 0.00577 0.01456 0.02674 Eigenvalues --- 0.02681 0.02681 0.03012 0.04185 0.04198 Eigenvalues --- 0.04295 0.05491 0.05538 0.09221 0.09255 Eigenvalues --- 0.12758 0.12780 0.15942 0.15995 0.16000 Eigenvalues --- 0.16000 0.16096 0.16646 0.20853 0.21960 Eigenvalues --- 0.22001 0.25344 0.29761 0.30624 0.30927 Eigenvalues --- 0.31300 0.31347 0.31350 0.31350 0.31350 Eigenvalues --- 0.34304 0.37230 0.37230 0.37233 0.37494 Eigenvalues --- 0.53930 0.63418 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.27656376D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.72495 -0.72495 Iteration 1 RMS(Cart)= 0.10190368 RMS(Int)= 0.04348398 Iteration 2 RMS(Cart)= 0.05770059 RMS(Int)= 0.00117602 Iteration 3 RMS(Cart)= 0.00157606 RMS(Int)= 0.00019685 Iteration 4 RMS(Cart)= 0.00000083 RMS(Int)= 0.00019685 ClnCor: largest displacement from symmetrization is 2.72D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85837 -0.00132 0.00180 -0.00764 -0.00585 2.85252 R2 2.03360 0.00066 -0.00101 0.00198 0.00098 2.03458 R3 2.48865 -0.00092 -0.00034 -0.00197 -0.00231 2.48633 R4 2.05309 0.00019 -0.00365 -0.00025 -0.00390 2.04919 R5 2.04935 0.00038 -0.00231 0.00073 -0.00158 2.04777 R6 2.92467 0.00016 0.00371 0.00286 0.00657 2.93125 R7 2.04935 0.00038 -0.00231 0.00073 -0.00158 2.04777 R8 2.05309 0.00019 -0.00365 -0.00025 -0.00390 2.04919 R9 2.85837 -0.00132 0.00180 -0.00764 -0.00585 2.85252 R10 2.03360 0.00066 -0.00101 0.00198 0.00098 2.03458 R11 2.48865 -0.00092 -0.00034 -0.00197 -0.00231 2.48633 R12 2.02859 -0.00019 0.00140 -0.00062 0.00078 2.02937 R13 2.03102 -0.00015 0.00194 -0.00063 0.00131 2.03233 R14 2.03102 -0.00015 0.00194 -0.00063 0.00131 2.03233 R15 2.02859 -0.00019 0.00140 -0.00062 0.00078 2.02937 A1 2.01905 -0.00042 -0.00053 -0.00403 -0.00509 2.01396 A2 2.17828 0.00008 0.00752 0.00161 0.00861 2.18690 A3 2.08545 0.00036 -0.00685 0.00319 -0.00418 2.08127 A4 1.91233 0.00039 0.00308 0.00604 0.00909 1.92142 A5 1.91343 0.00025 -0.00017 0.00069 0.00049 1.91392 A6 1.95463 -0.00086 -0.00177 -0.00751 -0.00929 1.94534 A7 1.87508 0.00000 0.00042 0.00397 0.00438 1.87945 A8 1.89668 0.00003 -0.00167 -0.00335 -0.00499 1.89169 A9 1.90992 0.00022 0.00019 0.00061 0.00079 1.91071 A10 1.90992 0.00022 0.00019 0.00061 0.00079 1.91071 A11 1.89668 0.00003 -0.00167 -0.00335 -0.00499 1.89169 A12 1.95463 -0.00086 -0.00177 -0.00751 -0.00929 1.94534 A13 1.87508 0.00000 0.00042 0.00397 0.00438 1.87945 A14 1.91343 0.00025 -0.00017 0.00069 0.00049 1.91392 A15 1.91233 0.00039 0.00308 0.00604 0.00909 1.92142 A16 2.01905 -0.00042 -0.00053 -0.00403 -0.00509 2.01396 A17 2.17828 0.00008 0.00752 0.00161 0.00861 2.18690 A18 2.08545 0.00036 -0.00685 0.00319 -0.00418 2.08127 A19 2.12519 0.00001 0.00428 0.00092 0.00480 2.13000 A20 2.12355 0.00056 0.00283 0.00477 0.00720 2.13075 A21 2.03444 -0.00056 -0.00709 -0.00564 -0.01313 2.02132 A22 2.12355 0.00056 0.00283 0.00477 0.00720 2.13075 A23 2.12519 0.00001 0.00428 0.00092 0.00480 2.13000 A24 2.03444 -0.00056 -0.00709 -0.00564 -0.01313 2.02132 D1 1.27997 -0.00122 -0.08470 -0.21374 -0.29841 0.98155 D2 -2.94948 -0.00085 -0.08247 -0.20495 -0.28737 3.04634 D3 -0.82601 -0.00097 -0.08354 -0.20872 -0.29220 -1.11820 D4 -1.89224 -0.00035 -0.13350 -0.18419 -0.31777 -2.21001 D5 0.16150 0.00002 -0.13127 -0.17541 -0.30672 -0.14522 D6 2.28497 -0.00010 -0.13234 -0.17918 -0.31155 1.97342 D7 -3.13685 -0.00043 0.03504 -0.03390 0.00107 -3.13578 D8 0.00385 -0.00017 0.02923 0.02595 0.05509 0.05894 D9 -0.02695 0.00046 -0.01562 -0.00344 -0.01897 -0.04593 D10 3.11375 0.00072 -0.02144 0.05642 0.03505 -3.13439 D11 1.01611 0.00010 0.00127 0.00370 0.00498 1.02109 D12 -1.02656 -0.00004 0.00160 0.00050 0.00213 -1.02444 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.09892 0.00014 -0.00033 0.00320 0.00285 -1.09607 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02656 0.00004 -0.00160 -0.00050 -0.00213 1.02444 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.09892 -0.00014 0.00033 -0.00320 -0.00285 1.09607 D19 -1.01611 -0.00010 -0.00127 -0.00370 -0.00498 -1.02109 D20 0.82601 0.00097 0.08354 0.20872 0.29220 1.11820 D21 -2.28497 0.00010 0.13234 0.17918 0.31155 -1.97342 D22 2.94948 0.00085 0.08247 0.20495 0.28737 -3.04634 D23 -0.16150 -0.00002 0.13127 0.17541 0.30672 0.14522 D24 -1.27997 0.00122 0.08470 0.21374 0.29841 -0.98155 D25 1.89224 0.00035 0.13350 0.18419 0.31777 2.21001 D26 -0.00385 0.00017 -0.02923 -0.02595 -0.05509 -0.05894 D27 3.13685 0.00043 -0.03504 0.03390 -0.00107 3.13578 D28 -3.11375 -0.00072 0.02144 -0.05642 -0.03505 3.13439 D29 0.02695 -0.00046 0.01562 0.00344 0.01897 0.04593 Item Value Threshold Converged? Maximum Force 0.001318 0.000450 NO RMS Force 0.000528 0.000300 NO Maximum Displacement 0.425719 0.001800 NO RMS Displacement 0.158484 0.001200 NO Predicted change in Energy=-1.072948D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.868516 0.360541 0.339610 2 6 0 -0.552800 -0.377523 0.391670 3 1 0 -1.874614 1.327303 0.813441 4 1 0 -0.228235 -0.488150 1.420413 5 1 0 -0.675387 -1.370946 -0.023475 6 6 0 0.552800 0.377523 -0.391670 7 1 0 0.675387 1.370946 0.023475 8 1 0 0.228235 0.488150 -1.420413 9 6 0 1.868516 -0.360541 -0.339610 10 1 0 1.874614 -1.327303 -0.813441 11 6 0 -2.953576 -0.062002 -0.272925 12 1 0 -3.862525 0.509837 -0.280989 13 1 0 -3.000025 -1.022078 -0.755336 14 6 0 2.953576 0.062002 0.272925 15 1 0 3.000025 1.022078 0.755336 16 1 0 3.862525 -0.509837 0.280989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509490 0.000000 3 H 1.076653 2.198071 0.000000 4 H 2.139844 1.084386 2.524846 0.000000 5 H 2.133879 1.083634 3.069059 1.750453 0.000000 6 C 2.529393 1.551150 2.871709 2.154773 2.168215 7 H 2.755413 2.168215 2.669917 2.494836 3.056922 8 H 2.740498 2.154773 3.180606 3.038390 2.494836 9 C 3.866098 2.529393 4.264900 2.740498 2.755413 10 H 4.264900 2.871709 4.873437 3.180606 2.669917 11 C 1.315712 2.510969 2.067491 3.236738 2.639262 12 H 2.093682 3.492014 2.412016 4.135071 3.709651 13 H 2.095437 2.778486 3.040922 3.563955 2.461965 14 C 4.831785 3.535810 5.020415 3.426852 3.912872 15 H 4.930837 3.835844 4.884531 3.625573 4.454410 16 H 5.797054 4.418693 6.047591 4.246537 4.628915 6 7 8 9 10 6 C 0.000000 7 H 1.083634 0.000000 8 H 1.084386 1.750453 0.000000 9 C 1.509490 2.133879 2.139844 0.000000 10 H 2.198071 3.069059 2.524846 1.076653 0.000000 11 C 3.535810 3.912872 3.426852 4.831785 5.020415 12 H 4.418693 4.628915 4.246537 5.797054 6.047591 13 H 3.835844 4.454410 3.625573 4.930837 4.884531 14 C 2.510969 2.639262 3.236738 1.315712 2.067491 15 H 2.778486 2.461965 3.563955 2.095437 3.040922 16 H 3.492014 3.709651 4.135071 2.093682 2.412016 11 12 13 14 15 11 C 0.000000 12 H 1.073896 0.000000 13 H 1.075464 1.820899 0.000000 14 C 5.933614 6.853219 6.138234 0.000000 15 H 6.138234 6.959235 6.516234 1.075464 0.000000 16 H 6.853219 7.812295 6.959235 1.073896 1.820899 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 -1.868516 0.360541 0.339610 2 6 0 -0.552800 -0.377523 0.391670 3 1 0 -1.874614 1.327303 0.813441 4 1 0 -0.228235 -0.488150 1.420413 5 1 0 -0.675387 -1.370946 -0.023475 6 6 0 0.552800 0.377523 -0.391670 7 1 0 0.675387 1.370946 0.023475 8 1 0 0.228235 0.488150 -1.420413 9 6 0 1.868516 -0.360541 -0.339610 10 1 0 1.874614 -1.327303 -0.813441 11 6 0 -2.953576 -0.062002 -0.272925 12 1 0 -3.862525 0.509837 -0.280989 13 1 0 -3.000025 -1.022078 -0.755336 14 6 0 2.953576 0.062002 0.272925 15 1 0 3.000025 1.022078 0.755336 16 1 0 3.862525 -0.509837 0.280989 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8651790 1.3632007 1.3473051 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 213.0770572418 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= 6.55D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "CR_anti2_opt_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001464 -0.001164 0.001684 Ang= -0.29 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (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) = -231.692303651 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 0.001511851 0.003504400 -0.002337424 2 6 -0.001763489 -0.001148711 -0.000086854 3 1 0.000030014 -0.000077765 0.001180756 4 1 0.000042272 0.000098233 0.000768487 5 1 0.000443252 -0.000949161 -0.000370161 6 6 0.001763489 0.001148711 0.000086854 7 1 -0.000443252 0.000949161 0.000370161 8 1 -0.000042272 -0.000098233 -0.000768487 9 6 -0.001511851 -0.003504400 0.002337424 10 1 -0.000030014 0.000077765 -0.001180756 11 6 -0.002334759 -0.003947648 0.002809163 12 1 0.001077942 0.001043977 -0.000829781 13 1 0.001127237 0.000771361 -0.000731668 14 6 0.002334759 0.003947648 -0.002809163 15 1 -0.001127237 -0.000771361 0.000731668 16 1 -0.001077942 -0.001043977 0.000829781 ------------------------------------------------------------------- Cartesian Forces: Max 0.003947648 RMS 0.001606917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002001863 RMS 0.000745298 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -9.22D-04 DEPred=-1.07D-03 R= 8.60D-01 TightC=F SS= 1.41D+00 RLast= 1.05D+00 DXNew= 2.7230D+00 3.1591D+00 Trust test= 8.60D-01 RLast= 1.05D+00 DXMaxT set to 2.72D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00194 0.00422 0.00577 0.01458 0.02674 Eigenvalues --- 0.02681 0.02689 0.02949 0.04263 0.04313 Eigenvalues --- 0.04625 0.05520 0.05571 0.09116 0.09141 Eigenvalues --- 0.12694 0.12761 0.15988 0.16000 0.16000 Eigenvalues --- 0.16006 0.16068 0.16810 0.21184 0.21958 Eigenvalues --- 0.22003 0.25549 0.29750 0.30654 0.30927 Eigenvalues --- 0.31299 0.31347 0.31350 0.31350 0.31365 Eigenvalues --- 0.34169 0.37230 0.37230 0.37234 0.37489 Eigenvalues --- 0.53930 0.63307 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.06198819D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.85075 0.08648 0.06277 Iteration 1 RMS(Cart)= 0.00871015 RMS(Int)= 0.00013122 Iteration 2 RMS(Cart)= 0.00011756 RMS(Int)= 0.00007719 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007719 ClnCor: largest displacement from symmetrization is 5.34D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85252 -0.00060 0.00072 -0.00096 -0.00024 2.85228 R2 2.03458 0.00045 -0.00006 0.00134 0.00128 2.03586 R3 2.48633 0.00021 0.00037 0.00222 0.00260 2.48893 R4 2.04919 0.00073 0.00090 0.00083 0.00173 2.05092 R5 2.04777 0.00096 0.00044 0.00207 0.00250 2.05027 R6 2.93125 0.00045 -0.00130 0.00193 0.00063 2.93188 R7 2.04777 0.00096 0.00044 0.00207 0.00250 2.05027 R8 2.04919 0.00073 0.00090 0.00083 0.00173 2.05092 R9 2.85252 -0.00060 0.00072 -0.00096 -0.00024 2.85228 R10 2.03458 0.00045 -0.00006 0.00134 0.00128 2.03586 R11 2.48633 0.00021 0.00037 0.00222 0.00260 2.48893 R12 2.02937 -0.00035 -0.00024 -0.00014 -0.00037 2.02900 R13 2.03233 -0.00041 -0.00036 -0.00021 -0.00058 2.03176 R14 2.03233 -0.00041 -0.00036 -0.00021 -0.00058 2.03176 R15 2.02937 -0.00035 -0.00024 -0.00014 -0.00037 2.02900 A1 2.01396 0.00066 0.00081 0.00094 0.00177 2.01573 A2 2.18690 -0.00200 -0.00194 -0.00463 -0.00654 2.18036 A3 2.08127 0.00137 0.00122 0.00412 0.00537 2.08664 A4 1.92142 -0.00004 -0.00162 -0.00187 -0.00349 1.91793 A5 1.91392 0.00076 -0.00006 0.00598 0.00593 1.91985 A6 1.94534 -0.00086 0.00154 -0.00348 -0.00195 1.94339 A7 1.87945 -0.00010 -0.00069 0.00066 -0.00002 1.87943 A8 1.89169 0.00036 0.00089 -0.00034 0.00054 1.89223 A9 1.91071 -0.00010 -0.00013 -0.00089 -0.00103 1.90968 A10 1.91071 -0.00010 -0.00013 -0.00089 -0.00103 1.90968 A11 1.89169 0.00036 0.00089 -0.00034 0.00054 1.89223 A12 1.94534 -0.00086 0.00154 -0.00348 -0.00195 1.94339 A13 1.87945 -0.00010 -0.00069 0.00066 -0.00002 1.87943 A14 1.91392 0.00076 -0.00006 0.00598 0.00593 1.91985 A15 1.92142 -0.00004 -0.00162 -0.00187 -0.00349 1.91793 A16 2.01396 0.00066 0.00081 0.00094 0.00177 2.01573 A17 2.18690 -0.00200 -0.00194 -0.00463 -0.00654 2.18036 A18 2.08127 0.00137 0.00122 0.00412 0.00537 2.08664 A19 2.13000 -0.00051 -0.00109 0.00014 -0.00120 2.12880 A20 2.13075 -0.00044 -0.00132 0.00050 -0.00108 2.12967 A21 2.02132 0.00105 0.00257 0.00108 0.00339 2.02471 A22 2.13075 -0.00044 -0.00132 0.00050 -0.00108 2.12967 A23 2.13000 -0.00051 -0.00109 0.00014 -0.00120 2.12880 A24 2.02132 0.00105 0.00257 0.00108 0.00339 2.02471 D1 0.98155 -0.00048 0.05187 -0.04325 0.00864 0.99019 D2 3.04634 -0.00016 0.05003 -0.03993 0.01010 3.05644 D3 -1.11820 -0.00035 0.05085 -0.03930 0.01155 -1.10666 D4 -2.21001 0.00020 0.05899 -0.03306 0.02593 -2.18407 D5 -0.14522 0.00052 0.05715 -0.02975 0.02740 -0.11782 D6 1.97342 0.00034 0.05796 -0.02911 0.02884 2.00226 D7 -3.13578 0.00092 -0.00319 0.02044 0.01724 -3.11854 D8 0.05894 -0.00144 -0.01075 -0.02020 -0.03096 0.02798 D9 -0.04593 0.00160 0.00418 0.03089 0.03508 -0.01085 D10 -3.13439 -0.00076 -0.00337 -0.00975 -0.01312 3.13567 D11 1.02109 -0.00032 -0.00085 -0.00464 -0.00549 1.01560 D12 -1.02444 -0.00035 -0.00046 -0.00474 -0.00520 -1.02963 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.09607 0.00003 -0.00040 0.00010 -0.00029 -1.09636 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02444 0.00035 0.00046 0.00474 0.00520 1.02963 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.09607 -0.00003 0.00040 -0.00010 0.00029 1.09636 D19 -1.02109 0.00032 0.00085 0.00464 0.00549 -1.01560 D20 1.11820 0.00035 -0.05085 0.03930 -0.01155 1.10666 D21 -1.97342 -0.00034 -0.05796 0.02911 -0.02884 -2.00226 D22 -3.04634 0.00016 -0.05003 0.03993 -0.01010 -3.05644 D23 0.14522 -0.00052 -0.05715 0.02975 -0.02740 0.11782 D24 -0.98155 0.00048 -0.05187 0.04325 -0.00864 -0.99019 D25 2.21001 -0.00020 -0.05899 0.03306 -0.02593 2.18407 D26 -0.05894 0.00144 0.01075 0.02020 0.03096 -0.02798 D27 3.13578 -0.00092 0.00319 -0.02044 -0.01724 3.11854 D28 3.13439 0.00076 0.00337 0.00975 0.01312 -3.13567 D29 0.04593 -0.00160 -0.00418 -0.03089 -0.03508 0.01085 Item Value Threshold Converged? Maximum Force 0.002002 0.000450 NO RMS Force 0.000745 0.000300 NO Maximum Displacement 0.022448 0.001800 NO RMS Displacement 0.008725 0.001200 NO Predicted change in Energy=-1.831308D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.867100 0.365318 0.336007 2 6 0 -0.555176 -0.379291 0.386900 3 1 0 -1.869201 1.333787 0.807924 4 1 0 -0.236388 -0.495605 1.417784 5 1 0 -0.675147 -1.371662 -0.034932 6 6 0 0.555176 0.379291 -0.386900 7 1 0 0.675147 1.371662 0.034932 8 1 0 0.236388 0.495605 -1.417784 9 6 0 1.867100 -0.365318 -0.336007 10 1 0 1.869201 -1.333787 -0.807924 11 6 0 -2.957865 -0.068820 -0.261046 12 1 0 -3.861435 0.510644 -0.285777 13 1 0 -2.998230 -1.026121 -0.748809 14 6 0 2.957865 0.068820 0.261046 15 1 0 2.998230 1.026121 0.748809 16 1 0 3.861435 -0.510644 0.285777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509363 0.000000 3 H 1.077331 2.199672 0.000000 4 H 2.137908 1.085300 2.526793 0.000000 5 H 2.139029 1.084959 3.074999 1.752247 0.000000 6 C 2.527887 1.551482 2.866404 2.156131 2.168735 7 H 2.750708 2.168735 2.659447 2.495969 3.058431 8 H 2.741791 2.156131 3.176449 3.040800 2.495969 9 C 3.863894 2.527887 4.260924 2.741791 2.750708 10 H 4.260924 2.866404 4.868527 3.176449 2.659447 11 C 1.317087 2.507816 2.072485 3.225997 2.638054 12 H 2.094065 3.489387 2.417176 4.129845 3.709236 13 H 2.095801 2.770692 3.044222 3.550119 2.454737 14 C 4.834648 3.543742 5.019939 3.443817 3.919359 15 H 4.927322 3.838340 4.877503 3.636747 4.456154 16 H 5.795338 4.419721 6.042744 4.251331 4.628691 6 7 8 9 10 6 C 0.000000 7 H 1.084959 0.000000 8 H 1.085300 1.752247 0.000000 9 C 1.509363 2.139029 2.137908 0.000000 10 H 2.199672 3.074999 2.526793 1.077331 0.000000 11 C 3.543742 3.919359 3.443817 4.834648 5.019939 12 H 4.419721 4.628691 4.251331 5.795338 6.042744 13 H 3.838340 4.456154 3.636747 4.927322 4.877503 14 C 2.507816 2.638054 3.225997 1.317087 2.072485 15 H 2.770692 2.454737 3.550119 2.095801 3.044222 16 H 3.489387 3.709236 4.129845 2.094065 2.417176 11 12 13 14 15 11 C 0.000000 12 H 1.073698 0.000000 13 H 1.075159 1.822407 0.000000 14 C 5.940320 6.855442 6.139526 0.000000 15 H 6.139526 6.956370 6.512456 1.075159 0.000000 16 H 6.855442 7.811045 6.956370 1.073698 1.822407 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 -1.867100 0.365318 0.336007 2 6 0 -0.555176 -0.379291 0.386900 3 1 0 -1.869201 1.333787 0.807924 4 1 0 -0.236388 -0.495605 1.417784 5 1 0 -0.675147 -1.371662 -0.034932 6 6 0 0.555176 0.379291 -0.386900 7 1 0 0.675147 1.371662 0.034932 8 1 0 0.236388 0.495605 -1.417784 9 6 0 1.867100 -0.365318 -0.336007 10 1 0 1.869201 -1.333787 -0.807924 11 6 0 -2.957865 -0.068820 -0.261046 12 1 0 -3.861435 0.510644 -0.285777 13 1 0 -2.998230 -1.026121 -0.748809 14 6 0 2.957865 0.068820 0.261046 15 1 0 2.998230 1.026121 0.748809 16 1 0 3.861435 -0.510644 0.285777 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9233705 1.3624015 1.3452648 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 213.0258772361 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= 6.52D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "CR_anti2_opt_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000698 -0.000624 -0.000237 Ang= 0.11 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) = -231.692506650 A.U. after 10 cycles NFock= 10 Conv=0.49D-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 -0.000723659 0.000489694 -0.001844404 2 6 -0.000948406 -0.000593775 0.000455149 3 1 -0.000042540 -0.000474141 0.000382249 4 1 0.000265520 -0.000013477 0.000153005 5 1 -0.000104403 0.000129409 0.000045061 6 6 0.000948406 0.000593775 -0.000455149 7 1 0.000104403 -0.000129409 -0.000045061 8 1 -0.000265520 0.000013477 -0.000153005 9 6 0.000723659 -0.000489694 0.001844404 10 1 0.000042540 0.000474141 -0.000382249 11 6 0.000305347 -0.000320957 0.000441235 12 1 0.000372007 0.000227922 0.000309324 13 1 0.000582828 0.000221978 0.000265879 14 6 -0.000305347 0.000320957 -0.000441235 15 1 -0.000582828 -0.000221978 -0.000265879 16 1 -0.000372007 -0.000227922 -0.000309324 ------------------------------------------------------------------- Cartesian Forces: Max 0.001844404 RMS 0.000549910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001546906 RMS 0.000365315 Search for a local minimum. Step number 9 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 8 9 DE= -2.03D-04 DEPred=-1.83D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 4.5796D+00 3.1292D-01 Trust test= 1.11D+00 RLast= 1.04D-01 DXMaxT set to 2.72D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00194 0.00422 0.00577 0.01458 0.02548 Eigenvalues --- 0.02681 0.02681 0.02693 0.04273 0.04273 Eigenvalues --- 0.05054 0.05526 0.05575 0.09063 0.09097 Eigenvalues --- 0.12682 0.13044 0.15698 0.15995 0.16000 Eigenvalues --- 0.16000 0.16062 0.16358 0.20804 0.21956 Eigenvalues --- 0.22001 0.25036 0.29677 0.30890 0.30927 Eigenvalues --- 0.31294 0.31347 0.31350 0.31350 0.31479 Eigenvalues --- 0.34167 0.37145 0.37230 0.37230 0.37369 Eigenvalues --- 0.53930 0.64298 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.83342251D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08879 -0.01219 -0.26851 0.19191 Iteration 1 RMS(Cart)= 0.00395468 RMS(Int)= 0.00003323 Iteration 2 RMS(Cart)= 0.00002083 RMS(Int)= 0.00002979 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002979 ClnCor: largest displacement from symmetrization is 5.43D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85228 -0.00034 -0.00094 0.00060 -0.00034 2.85194 R2 2.03586 -0.00026 0.00045 -0.00163 -0.00117 2.03469 R3 2.48893 -0.00155 0.00014 -0.00250 -0.00235 2.48658 R4 2.05092 0.00022 0.00082 -0.00034 0.00048 2.05140 R5 2.05027 -0.00012 0.00071 -0.00122 -0.00051 2.04977 R6 2.93188 0.00048 -0.00042 0.00240 0.00198 2.93386 R7 2.05027 -0.00012 0.00071 -0.00122 -0.00051 2.04977 R8 2.05092 0.00022 0.00082 -0.00034 0.00048 2.05140 R9 2.85228 -0.00034 -0.00094 0.00060 -0.00034 2.85194 R10 2.03586 -0.00026 0.00045 -0.00163 -0.00117 2.03469 R11 2.48893 -0.00155 0.00014 -0.00250 -0.00235 2.48658 R12 2.02900 -0.00020 -0.00034 -0.00010 -0.00045 2.02855 R13 2.03176 -0.00034 -0.00046 -0.00047 -0.00094 2.03082 R14 2.03176 -0.00034 -0.00046 -0.00047 -0.00094 2.03082 R15 2.02900 -0.00020 -0.00034 -0.00010 -0.00045 2.02855 A1 2.01573 0.00009 -0.00009 0.00041 0.00041 2.01615 A2 2.18036 -0.00041 -0.00191 -0.00017 -0.00198 2.17838 A3 2.08664 0.00033 0.00197 -0.00018 0.00189 2.08852 A4 1.91793 0.00021 -0.00043 0.00172 0.00129 1.91923 A5 1.91985 -0.00008 0.00061 -0.00111 -0.00050 1.91935 A6 1.94339 -0.00013 -0.00042 0.00091 0.00050 1.94389 A7 1.87943 0.00000 0.00022 -0.00025 -0.00002 1.87941 A8 1.89223 -0.00012 0.00011 -0.00119 -0.00109 1.89114 A9 1.90968 0.00012 -0.00008 -0.00012 -0.00020 1.90948 A10 1.90968 0.00012 -0.00008 -0.00012 -0.00020 1.90948 A11 1.89223 -0.00012 0.00011 -0.00119 -0.00109 1.89114 A12 1.94339 -0.00013 -0.00042 0.00091 0.00050 1.94389 A13 1.87943 0.00000 0.00022 -0.00025 -0.00002 1.87941 A14 1.91985 -0.00008 0.00061 -0.00111 -0.00050 1.91935 A15 1.91793 0.00021 -0.00043 0.00172 0.00129 1.91923 A16 2.01573 0.00009 -0.00009 0.00041 0.00041 2.01615 A17 2.18036 -0.00041 -0.00191 -0.00017 -0.00198 2.17838 A18 2.08664 0.00033 0.00197 -0.00018 0.00189 2.08852 A19 2.12880 -0.00027 -0.00087 -0.00050 -0.00138 2.12741 A20 2.12967 -0.00046 -0.00029 -0.00297 -0.00327 2.12640 A21 2.02471 0.00073 0.00117 0.00349 0.00466 2.02937 A22 2.12967 -0.00046 -0.00029 -0.00297 -0.00327 2.12640 A23 2.12880 -0.00027 -0.00087 -0.00050 -0.00138 2.12741 A24 2.02471 0.00073 0.00117 0.00349 0.00466 2.02937 D1 0.99019 -0.00028 0.00033 -0.00484 -0.00451 0.98568 D2 3.05644 -0.00020 0.00072 -0.00477 -0.00406 3.05239 D3 -1.10666 -0.00019 0.00076 -0.00507 -0.00432 -1.11098 D4 -2.18407 0.00011 0.01330 -0.00295 0.01036 -2.17371 D5 -0.11782 0.00019 0.01369 -0.00288 0.01082 -0.10701 D6 2.00226 0.00020 0.01373 -0.00318 0.01055 2.01282 D7 -3.11854 -0.00025 -0.00766 0.00035 -0.00731 -3.12585 D8 0.02798 -0.00023 -0.00627 -0.00356 -0.00982 0.01817 D9 -0.01085 0.00015 0.00580 0.00232 0.00811 -0.00274 D10 3.13567 0.00016 0.00719 -0.00159 0.00560 3.14127 D11 1.01560 0.00011 -0.00044 0.00088 0.00044 1.01603 D12 -1.02963 0.00010 -0.00072 0.00192 0.00120 -1.02844 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.09636 0.00000 0.00028 -0.00104 -0.00076 -1.09712 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02963 -0.00010 0.00072 -0.00192 -0.00120 1.02844 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.09636 0.00000 -0.00028 0.00104 0.00076 1.09712 D19 -1.01560 -0.00011 0.00044 -0.00088 -0.00044 -1.01603 D20 1.10666 0.00019 -0.00076 0.00507 0.00432 1.11098 D21 -2.00226 -0.00020 -0.01373 0.00318 -0.01055 -2.01282 D22 -3.05644 0.00020 -0.00072 0.00477 0.00406 -3.05239 D23 0.11782 -0.00019 -0.01369 0.00288 -0.01082 0.10701 D24 -0.99019 0.00028 -0.00033 0.00484 0.00451 -0.98568 D25 2.18407 -0.00011 -0.01330 0.00295 -0.01036 2.17371 D26 -0.02798 0.00023 0.00627 0.00356 0.00982 -0.01817 D27 3.11854 0.00025 0.00766 -0.00035 0.00731 3.12585 D28 -3.13567 -0.00016 -0.00719 0.00159 -0.00560 -3.14127 D29 0.01085 -0.00015 -0.00580 -0.00232 -0.00811 0.00274 Item Value Threshold Converged? Maximum Force 0.001547 0.000450 NO RMS Force 0.000365 0.000300 NO Maximum Displacement 0.009400 0.001800 NO RMS Displacement 0.003957 0.001200 NO Predicted change in Energy=-2.681588D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.867778 0.368876 0.331033 2 6 0 -0.557735 -0.378451 0.385089 3 1 0 -1.870820 1.334633 0.807067 4 1 0 -0.240906 -0.496919 1.416601 5 1 0 -0.678979 -1.369735 -0.038241 6 6 0 0.557735 0.378451 -0.385089 7 1 0 0.678979 1.369735 0.038241 8 1 0 0.240906 0.496919 -1.416601 9 6 0 1.867778 -0.368876 -0.331033 10 1 0 1.870820 -1.334633 -0.807067 11 6 0 -2.958689 -0.069228 -0.260086 12 1 0 -3.862930 0.508853 -0.282184 13 1 0 -2.994461 -1.027137 -0.745917 14 6 0 2.958689 0.069228 0.260086 15 1 0 2.994461 1.027137 0.745917 16 1 0 3.862930 -0.508853 0.282184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509182 0.000000 3 H 1.076710 2.199299 0.000000 4 H 2.138872 1.085556 2.526408 0.000000 5 H 2.138311 1.084690 3.073864 1.752222 0.000000 6 C 2.529038 1.552529 2.869391 2.156429 2.169313 7 H 2.751984 2.169313 2.663419 2.496089 3.058529 8 H 2.741745 2.156429 3.178970 3.040869 2.496089 9 C 3.864840 2.529038 4.263136 2.741745 2.751984 10 H 4.263136 2.869391 4.871374 3.178970 2.663419 11 C 1.315843 2.505284 2.071979 3.221885 2.633934 12 H 2.091951 3.486671 2.415964 4.125107 3.704881 13 H 2.092388 2.763622 3.041757 3.541142 2.445330 14 C 4.836280 3.547010 5.022409 3.448978 3.923295 15 H 4.924105 3.837183 4.875373 3.638703 4.455790 16 H 5.797742 4.423785 6.045646 4.257759 4.633867 6 7 8 9 10 6 C 0.000000 7 H 1.084690 0.000000 8 H 1.085556 1.752222 0.000000 9 C 1.509182 2.138311 2.138872 0.000000 10 H 2.199299 3.073864 2.526408 1.076710 0.000000 11 C 3.547010 3.923295 3.448978 4.836280 5.022409 12 H 4.423785 4.633867 4.257759 5.797742 6.045646 13 H 3.837183 4.455790 3.638703 4.924105 4.875373 14 C 2.505284 2.633934 3.221885 1.315843 2.071979 15 H 2.763622 2.445330 3.541142 2.092388 3.041757 16 H 3.486671 3.704881 4.125107 2.091951 2.415964 11 12 13 14 15 11 C 0.000000 12 H 1.073461 0.000000 13 H 1.074664 1.824432 0.000000 14 C 5.941810 6.857245 6.136290 0.000000 15 H 6.136290 6.953375 6.504829 1.074664 0.000000 16 H 6.857245 7.813011 6.953375 1.073461 1.824432 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 -1.867778 0.368876 0.331033 2 6 0 -0.557735 -0.378451 0.385089 3 1 0 -1.870820 1.334633 0.807067 4 1 0 -0.240906 -0.496919 1.416601 5 1 0 -0.678979 -1.369735 -0.038241 6 6 0 0.557735 0.378451 -0.385089 7 1 0 0.678979 1.369735 0.038241 8 1 0 0.240906 0.496919 -1.416601 9 6 0 1.867778 -0.368876 -0.331033 10 1 0 1.870820 -1.334633 -0.807067 11 6 0 -2.958689 -0.069228 -0.260086 12 1 0 -3.862930 0.508853 -0.282184 13 1 0 -2.994461 -1.027137 -0.745917 14 6 0 2.958689 0.069228 0.260086 15 1 0 2.994461 1.027137 0.745917 16 1 0 3.862930 -0.508853 0.282184 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9769616 1.3619039 1.3442987 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 213.0629354511 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: "CR_anti2_opt_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000564 0.000186 0.000159 Ang= 0.07 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) = -231.692532886 A.U. after 10 cycles NFock= 10 Conv=0.18D-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 0.000413615 -0.000066901 0.000045508 2 6 -0.000118482 0.000005545 0.000120284 3 1 0.000045263 0.000127308 0.000132876 4 1 0.000016328 0.000059246 0.000051631 5 1 -0.000063099 -0.000043477 -0.000035874 6 6 0.000118482 -0.000005545 -0.000120284 7 1 0.000063099 0.000043477 0.000035874 8 1 -0.000016328 -0.000059246 -0.000051631 9 6 -0.000413615 0.000066901 -0.000045508 10 1 -0.000045263 -0.000127308 -0.000132876 11 6 -0.000387819 -0.000143730 -0.000313882 12 1 0.000062178 -0.000004575 0.000071073 13 1 0.000025619 -0.000008832 0.000015962 14 6 0.000387819 0.000143730 0.000313882 15 1 -0.000025619 0.000008832 -0.000015962 16 1 -0.000062178 0.000004575 -0.000071073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413615 RMS 0.000149330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000402961 RMS 0.000089047 Search for a local minimum. Step number 10 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 8 9 10 DE= -2.62D-05 DEPred=-2.68D-05 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 3.73D-02 DXNew= 4.5796D+00 1.1194D-01 Trust test= 9.78D-01 RLast= 3.73D-02 DXMaxT set to 2.72D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00203 0.00422 0.00577 0.01458 0.02419 Eigenvalues --- 0.02681 0.02681 0.02725 0.04258 0.04271 Eigenvalues --- 0.05063 0.05527 0.05611 0.09098 0.09101 Eigenvalues --- 0.12685 0.13017 0.15063 0.15998 0.16000 Eigenvalues --- 0.16000 0.16098 0.16210 0.20806 0.21957 Eigenvalues --- 0.22000 0.25017 0.29460 0.30888 0.30927 Eigenvalues --- 0.31347 0.31350 0.31350 0.31417 0.31541 Eigenvalues --- 0.34029 0.37048 0.37230 0.37230 0.37371 Eigenvalues --- 0.53930 0.68665 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.01046242D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91911 0.13111 0.00076 -0.07771 0.02673 Iteration 1 RMS(Cart)= 0.00631609 RMS(Int)= 0.00001444 Iteration 2 RMS(Cart)= 0.00001885 RMS(Int)= 0.00000414 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000414 ClnCor: largest displacement from symmetrization is 1.23D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85194 -0.00018 -0.00035 -0.00029 -0.00064 2.85130 R2 2.03469 0.00017 0.00025 0.00022 0.00046 2.03515 R3 2.48658 0.00040 0.00022 0.00039 0.00060 2.48718 R4 2.05140 0.00005 -0.00002 0.00007 0.00005 2.05146 R5 2.04977 0.00006 0.00017 -0.00003 0.00014 2.04991 R6 2.93386 0.00008 0.00007 0.00057 0.00064 2.93450 R7 2.04977 0.00006 0.00017 -0.00003 0.00014 2.04991 R8 2.05140 0.00005 -0.00002 0.00007 0.00005 2.05146 R9 2.85194 -0.00018 -0.00035 -0.00029 -0.00064 2.85130 R10 2.03469 0.00017 0.00025 0.00022 0.00046 2.03515 R11 2.48658 0.00040 0.00022 0.00039 0.00060 2.48718 R12 2.02855 -0.00006 0.00001 -0.00014 -0.00013 2.02842 R13 2.03082 0.00000 0.00004 -0.00005 -0.00001 2.03081 R14 2.03082 0.00000 0.00004 -0.00005 -0.00001 2.03081 R15 2.02855 -0.00006 0.00001 -0.00014 -0.00013 2.02842 A1 2.01615 -0.00007 -0.00018 -0.00018 -0.00035 2.01580 A2 2.17838 0.00001 -0.00001 -0.00004 -0.00003 2.17834 A3 2.08852 0.00006 0.00016 0.00021 0.00038 2.08890 A4 1.91923 0.00001 0.00007 0.00010 0.00017 1.91940 A5 1.91935 -0.00002 0.00037 -0.00055 -0.00018 1.91917 A6 1.94389 -0.00004 -0.00055 0.00004 -0.00051 1.94338 A7 1.87941 0.00002 0.00021 0.00036 0.00057 1.87998 A8 1.89114 0.00001 -0.00008 -0.00004 -0.00012 1.89102 A9 1.90948 0.00003 0.00000 0.00010 0.00010 1.90958 A10 1.90948 0.00003 0.00000 0.00010 0.00010 1.90958 A11 1.89114 0.00001 -0.00008 -0.00004 -0.00012 1.89102 A12 1.94389 -0.00004 -0.00055 0.00004 -0.00051 1.94338 A13 1.87941 0.00002 0.00021 0.00036 0.00057 1.87998 A14 1.91935 -0.00002 0.00037 -0.00055 -0.00018 1.91917 A15 1.91923 0.00001 0.00007 0.00010 0.00017 1.91940 A16 2.01615 -0.00007 -0.00018 -0.00018 -0.00035 2.01580 A17 2.17838 0.00001 -0.00001 -0.00004 -0.00003 2.17834 A18 2.08852 0.00006 0.00016 0.00021 0.00038 2.08890 A19 2.12741 -0.00006 0.00014 -0.00044 -0.00030 2.12712 A20 2.12640 0.00000 0.00047 -0.00055 -0.00007 2.12633 A21 2.02937 0.00006 -0.00061 0.00098 0.00037 2.02974 A22 2.12640 0.00000 0.00047 -0.00055 -0.00007 2.12633 A23 2.12741 -0.00006 0.00014 -0.00044 -0.00030 2.12712 A24 2.02937 0.00006 -0.00061 0.00098 0.00037 2.02974 D1 0.98568 -0.00004 -0.01129 -0.00055 -0.01185 0.97383 D2 3.05239 -0.00003 -0.01078 -0.00038 -0.01116 3.04123 D3 -1.11098 -0.00003 -0.01089 -0.00060 -0.01149 -1.12246 D4 -2.17371 -0.00003 -0.01082 -0.00119 -0.01200 -2.18572 D5 -0.10701 -0.00001 -0.01030 -0.00102 -0.01131 -0.11832 D6 2.01282 -0.00002 -0.01041 -0.00123 -0.01164 2.00118 D7 -3.12585 -0.00005 0.00022 -0.00036 -0.00014 -3.12598 D8 0.01817 0.00000 0.00097 -0.00051 0.00047 0.01863 D9 -0.00274 -0.00003 0.00071 -0.00102 -0.00031 -0.00305 D10 3.14127 0.00002 0.00147 -0.00117 0.00030 3.14157 D11 1.01603 0.00003 -0.00010 0.00059 0.00049 1.01652 D12 -1.02844 -0.00001 -0.00031 0.00013 -0.00018 -1.02862 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.09712 0.00005 0.00020 0.00047 0.00067 -1.09645 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02844 0.00001 0.00031 -0.00013 0.00018 1.02862 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.09712 -0.00005 -0.00020 -0.00047 -0.00067 1.09645 D19 -1.01603 -0.00003 0.00010 -0.00059 -0.00049 -1.01652 D20 1.11098 0.00003 0.01089 0.00060 0.01149 1.12246 D21 -2.01282 0.00002 0.01041 0.00123 0.01164 -2.00118 D22 -3.05239 0.00003 0.01078 0.00038 0.01116 -3.04123 D23 0.10701 0.00001 0.01030 0.00102 0.01131 0.11832 D24 -0.98568 0.00004 0.01129 0.00055 0.01185 -0.97383 D25 2.17371 0.00003 0.01082 0.00119 0.01200 2.18572 D26 -0.01817 0.00000 -0.00097 0.00051 -0.00047 -0.01863 D27 3.12585 0.00005 -0.00022 0.00036 0.00014 3.12598 D28 -3.14127 -0.00002 -0.00147 0.00117 -0.00030 -3.14157 D29 0.00274 0.00003 -0.00071 0.00102 0.00031 0.00305 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.016321 0.001800 NO RMS Displacement 0.006318 0.001200 NO Predicted change in Energy=-2.584078D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.866725 0.368441 0.334607 2 6 0 -0.556212 -0.377372 0.388678 3 1 0 -1.871986 1.331951 0.815704 4 1 0 -0.236072 -0.490272 1.419821 5 1 0 -0.677924 -1.370743 -0.029795 6 6 0 0.556212 0.377372 -0.388678 7 1 0 0.677924 1.370743 0.029795 8 1 0 0.236072 0.490272 -1.419821 9 6 0 1.866725 -0.368441 -0.334607 10 1 0 1.871986 -1.331951 -0.815704 11 6 0 -2.955570 -0.068079 -0.262175 12 1 0 -3.860313 0.509107 -0.283712 13 1 0 -2.988719 -1.023695 -0.752674 14 6 0 2.955570 0.068079 0.262175 15 1 0 2.988719 1.023695 0.752674 16 1 0 3.860313 -0.509107 0.283712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508842 0.000000 3 H 1.076956 2.198954 0.000000 4 H 2.138716 1.085584 2.522235 0.000000 5 H 2.137942 1.084766 3.073305 1.752668 0.000000 6 C 2.528605 1.552870 2.873656 2.156661 2.169745 7 H 2.751864 2.169745 2.668557 2.496184 3.059022 8 H 2.741280 2.156661 3.185891 3.041045 2.496184 9 C 3.863870 2.528605 4.265267 2.741280 2.751864 10 H 4.265267 2.873656 4.875981 3.185891 2.668557 11 C 1.316161 2.505233 2.072694 3.225372 2.634123 12 H 2.092009 3.486408 2.416451 4.127458 3.704850 13 H 2.092628 2.763605 3.042363 3.547019 2.445971 14 C 4.832183 3.542180 5.020862 3.440709 3.918893 15 H 4.917263 3.829101 4.870878 3.624425 4.448580 16 H 5.794104 4.419736 6.044151 4.251055 4.629935 6 7 8 9 10 6 C 0.000000 7 H 1.084766 0.000000 8 H 1.085584 1.752668 0.000000 9 C 1.508842 2.137942 2.138716 0.000000 10 H 2.198954 3.073305 2.522235 1.076956 0.000000 11 C 3.542180 3.918893 3.440709 4.832183 5.020862 12 H 4.419736 4.629935 4.251055 5.794104 6.044151 13 H 3.829101 4.448580 3.624425 4.917263 4.870878 14 C 2.505233 2.634123 3.225372 1.316161 2.072694 15 H 2.763605 2.445971 3.547019 2.092628 3.042363 16 H 3.486408 3.704850 4.127458 2.092009 2.416451 11 12 13 14 15 11 C 0.000000 12 H 1.073391 0.000000 13 H 1.074659 1.824578 0.000000 14 C 5.935912 6.851916 6.128333 0.000000 15 H 6.128333 6.946089 6.495202 1.074659 0.000000 16 H 6.851916 7.808124 6.946089 1.073391 1.824578 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 -1.866725 0.368441 0.334607 2 6 0 -0.556212 -0.377372 0.388678 3 1 0 -1.871986 1.331951 0.815704 4 1 0 -0.236072 -0.490272 1.419821 5 1 0 -0.677924 -1.370743 -0.029795 6 6 0 0.556212 0.377372 -0.388678 7 1 0 0.677924 1.370743 0.029795 8 1 0 0.236072 0.490272 -1.419821 9 6 0 1.866725 -0.368441 -0.334607 10 1 0 1.871986 -1.331951 -0.815704 11 6 0 -2.955570 -0.068079 -0.262175 12 1 0 -3.860313 0.509107 -0.283712 13 1 0 -2.988719 -1.023695 -0.752674 14 6 0 2.955570 0.068079 0.262175 15 1 0 2.988719 1.023695 0.752674 16 1 0 3.860313 -0.509107 0.283712 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9037163 1.3639144 1.3466997 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 213.0958546712 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: "CR_anti2_opt_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 -0.000060 0.000063 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) = -231.692535248 A.U. after 9 cycles NFock= 9 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 -0.000031467 0.000017709 0.000022128 2 6 -0.000017643 -0.000023323 0.000002112 3 1 -0.000024859 -0.000011533 -0.000011366 4 1 0.000004707 0.000005703 -0.000022511 5 1 0.000027065 0.000000932 -0.000003411 6 6 0.000017643 0.000023323 -0.000002112 7 1 -0.000027065 -0.000000932 0.000003411 8 1 -0.000004707 -0.000005703 0.000022511 9 6 0.000031467 -0.000017709 -0.000022128 10 1 0.000024859 0.000011533 0.000011366 11 6 -0.000008366 0.000024952 -0.000030630 12 1 0.000017531 0.000011328 0.000014505 13 1 0.000016915 -0.000010937 0.000022842 14 6 0.000008366 -0.000024952 0.000030630 15 1 -0.000016915 0.000010937 -0.000022842 16 1 -0.000017531 -0.000011328 -0.000014505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031467 RMS 0.000018308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041226 RMS 0.000015743 Search for a local minimum. Step number 11 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 8 9 10 11 DE= -2.36D-06 DEPred=-2.58D-06 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 4.02D-02 DXNew= 4.5796D+00 1.2058D-01 Trust test= 9.14D-01 RLast= 4.02D-02 DXMaxT set to 2.72D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00207 0.00422 0.00577 0.01458 0.02502 Eigenvalues --- 0.02681 0.02681 0.02728 0.04275 0.04301 Eigenvalues --- 0.05005 0.05529 0.05612 0.09093 0.09133 Eigenvalues --- 0.12681 0.13041 0.14778 0.15998 0.16000 Eigenvalues --- 0.16000 0.16148 0.16328 0.20822 0.21957 Eigenvalues --- 0.22000 0.25028 0.29560 0.30918 0.30927 Eigenvalues --- 0.31347 0.31350 0.31350 0.31447 0.31551 Eigenvalues --- 0.35518 0.37038 0.37230 0.37230 0.37458 Eigenvalues --- 0.53930 0.70574 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.91895001D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89218 0.11463 -0.00767 0.00497 -0.00410 Iteration 1 RMS(Cart)= 0.00014451 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000050 ClnCor: largest displacement from symmetrization is 1.87D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85130 0.00004 0.00004 0.00005 0.00009 2.85139 R2 2.03515 -0.00002 -0.00006 0.00003 -0.00002 2.03513 R3 2.48718 -0.00003 -0.00009 0.00006 -0.00003 2.48715 R4 2.05146 -0.00002 -0.00002 -0.00003 -0.00005 2.05141 R5 2.04991 0.00000 -0.00003 0.00003 0.00001 2.04992 R6 2.93450 0.00000 -0.00003 0.00004 0.00001 2.93451 R7 2.04991 0.00000 -0.00003 0.00003 0.00001 2.04992 R8 2.05146 -0.00002 -0.00002 -0.00003 -0.00005 2.05141 R9 2.85130 0.00004 0.00004 0.00005 0.00009 2.85139 R10 2.03515 -0.00002 -0.00006 0.00003 -0.00002 2.03513 R11 2.48718 -0.00003 -0.00009 0.00006 -0.00003 2.48715 R12 2.02842 -0.00001 0.00001 -0.00004 -0.00003 2.02839 R13 2.03081 0.00000 0.00000 -0.00001 0.00000 2.03081 R14 2.03081 0.00000 0.00000 -0.00001 0.00000 2.03081 R15 2.02842 -0.00001 0.00001 -0.00004 -0.00003 2.02839 A1 2.01580 0.00003 0.00002 0.00012 0.00014 2.01594 A2 2.17834 0.00000 0.00003 -0.00005 -0.00002 2.17833 A3 2.08890 -0.00003 -0.00005 -0.00007 -0.00012 2.08878 A4 1.91940 0.00000 0.00003 -0.00001 0.00002 1.91941 A5 1.91917 0.00002 0.00001 0.00020 0.00021 1.91938 A6 1.94338 0.00001 0.00002 -0.00001 0.00001 1.94339 A7 1.87998 0.00000 -0.00004 0.00005 0.00001 1.87999 A8 1.89102 -0.00001 -0.00002 -0.00011 -0.00013 1.89089 A9 1.90958 -0.00002 -0.00001 -0.00012 -0.00013 1.90946 A10 1.90958 -0.00002 -0.00001 -0.00012 -0.00013 1.90946 A11 1.89102 -0.00001 -0.00002 -0.00011 -0.00013 1.89089 A12 1.94338 0.00001 0.00002 -0.00001 0.00001 1.94339 A13 1.87998 0.00000 -0.00004 0.00005 0.00001 1.87999 A14 1.91917 0.00002 0.00001 0.00020 0.00021 1.91938 A15 1.91940 0.00000 0.00003 -0.00001 0.00002 1.91941 A16 2.01580 0.00003 0.00002 0.00012 0.00014 2.01594 A17 2.17834 0.00000 0.00003 -0.00005 -0.00002 2.17833 A18 2.08890 -0.00003 -0.00005 -0.00007 -0.00012 2.08878 A19 2.12712 -0.00002 0.00004 -0.00015 -0.00011 2.12701 A20 2.12633 -0.00002 0.00002 -0.00011 -0.00009 2.12624 A21 2.02974 0.00003 -0.00006 0.00026 0.00020 2.02993 A22 2.12633 -0.00002 0.00002 -0.00011 -0.00009 2.12624 A23 2.12712 -0.00002 0.00004 -0.00015 -0.00011 2.12701 A24 2.02974 0.00003 -0.00006 0.00026 0.00020 2.02993 D1 0.97383 0.00000 0.00002 -0.00017 -0.00015 0.97368 D2 3.04123 0.00001 -0.00001 0.00001 -0.00001 3.04122 D3 -1.12246 0.00000 0.00000 -0.00002 -0.00002 -1.12248 D4 -2.18572 -0.00001 0.00004 -0.00027 -0.00024 -2.18595 D5 -0.11832 0.00001 0.00001 -0.00010 -0.00009 -0.11841 D6 2.00118 0.00000 0.00002 -0.00012 -0.00010 2.00108 D7 -3.12598 0.00000 -0.00005 0.00012 0.00007 -3.12591 D8 0.01863 0.00002 0.00014 0.00037 0.00051 0.01914 D9 -0.00305 0.00000 -0.00002 0.00001 -0.00001 -0.00306 D10 3.14157 0.00002 0.00016 0.00026 0.00043 -3.14119 D11 1.01652 -0.00001 -0.00002 -0.00016 -0.00018 1.01634 D12 -1.02862 0.00000 0.00004 -0.00010 -0.00005 -1.02867 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.09645 -0.00001 -0.00007 -0.00006 -0.00013 -1.09658 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02862 0.00000 -0.00004 0.00010 0.00005 1.02867 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.09645 0.00001 0.00007 0.00006 0.00013 1.09658 D19 -1.01652 0.00001 0.00002 0.00016 0.00018 -1.01634 D20 1.12246 0.00000 0.00000 0.00002 0.00002 1.12248 D21 -2.00118 0.00000 -0.00002 0.00012 0.00010 -2.00108 D22 -3.04123 -0.00001 0.00001 -0.00001 0.00001 -3.04122 D23 0.11832 -0.00001 -0.00001 0.00010 0.00009 0.11841 D24 -0.97383 0.00000 -0.00002 0.00017 0.00015 -0.97368 D25 2.18572 0.00001 -0.00004 0.00027 0.00024 2.18595 D26 -0.01863 -0.00002 -0.00014 -0.00037 -0.00051 -0.01914 D27 3.12598 0.00000 0.00005 -0.00012 -0.00007 3.12591 D28 -3.14157 -0.00002 -0.00016 -0.00026 -0.00043 3.14119 D29 0.00305 0.00000 0.00002 -0.00001 0.00001 0.00306 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000403 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-5.594855D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5088 -DE/DX = 0.0 ! ! R2 R(1,3) 1.077 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3162 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0856 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0848 -DE/DX = 0.0 ! ! R6 R(2,6) 1.5529 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0848 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0856 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5088 -DE/DX = 0.0 ! ! R10 R(9,10) 1.077 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3162 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0734 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0747 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0747 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.4968 -DE/DX = 0.0 ! ! A2 A(2,1,11) 124.81 -DE/DX = 0.0 ! ! A3 A(3,1,11) 119.6854 -DE/DX = 0.0 ! ! A4 A(1,2,4) 109.9734 -DE/DX = 0.0 ! ! A5 A(1,2,5) 109.9604 -DE/DX = 0.0 ! ! A6 A(1,2,6) 111.3474 -DE/DX = 0.0 ! ! A7 A(4,2,5) 107.7147 -DE/DX = 0.0 ! ! A8 A(4,2,6) 108.3475 -DE/DX = 0.0 ! ! A9 A(5,2,6) 109.4111 -DE/DX = 0.0 ! ! A10 A(2,6,7) 109.4111 -DE/DX = 0.0 ! ! A11 A(2,6,8) 108.3475 -DE/DX = 0.0 ! ! A12 A(2,6,9) 111.3474 -DE/DX = 0.0 ! ! A13 A(7,6,8) 107.7147 -DE/DX = 0.0 ! ! A14 A(7,6,9) 109.9604 -DE/DX = 0.0 ! ! A15 A(8,6,9) 109.9734 -DE/DX = 0.0 ! ! A16 A(6,9,10) 115.4968 -DE/DX = 0.0 ! ! A17 A(6,9,14) 124.81 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.6854 -DE/DX = 0.0 ! ! A19 A(1,11,12) 121.8748 -DE/DX = 0.0 ! ! A20 A(1,11,13) 121.8297 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.2954 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8297 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8748 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2954 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 55.7964 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 174.2496 -DE/DX = 0.0 ! ! D3 D(3,1,2,6) -64.3123 -DE/DX = 0.0 ! ! D4 D(11,1,2,4) -125.2323 -DE/DX = 0.0 ! ! D5 D(11,1,2,5) -6.7792 -DE/DX = 0.0 ! ! D6 D(11,1,2,6) 114.659 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -179.1057 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 1.0675 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) -0.1746 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) -180.0014 -DE/DX = 0.0 ! ! D11 D(1,2,6,7) 58.2424 -DE/DX = 0.0 ! ! D12 D(1,2,6,8) -58.9355 -DE/DX = 0.0 ! ! D13 D(1,2,6,9) 180.0 -DE/DX = 0.0 ! ! D14 D(4,2,6,7) -62.8222 -DE/DX = 0.0 ! ! D15 D(4,2,6,8) 180.0 -DE/DX = 0.0 ! ! D16 D(4,2,6,9) 58.9355 -DE/DX = 0.0 ! ! D17 D(5,2,6,7) 180.0 -DE/DX = 0.0 ! ! D18 D(5,2,6,8) 62.8222 -DE/DX = 0.0 ! ! D19 D(5,2,6,9) -58.2424 -DE/DX = 0.0 ! ! D20 D(2,6,9,10) 64.3123 -DE/DX = 0.0 ! ! D21 D(2,6,9,14) -114.659 -DE/DX = 0.0 ! ! D22 D(7,6,9,10) -174.2496 -DE/DX = 0.0 ! ! D23 D(7,6,9,14) 6.7792 -DE/DX = 0.0 ! ! D24 D(8,6,9,10) -55.7964 -DE/DX = 0.0 ! ! D25 D(8,6,9,14) 125.2323 -DE/DX = 0.0 ! ! D26 D(6,9,14,15) -1.0675 -DE/DX = 0.0 ! ! D27 D(6,9,14,16) 179.1057 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) 180.0014 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) 0.1746 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.866725 0.368441 0.334607 2 6 0 -0.556212 -0.377372 0.388678 3 1 0 -1.871986 1.331951 0.815704 4 1 0 -0.236072 -0.490272 1.419821 5 1 0 -0.677924 -1.370743 -0.029795 6 6 0 0.556212 0.377372 -0.388678 7 1 0 0.677924 1.370743 0.029795 8 1 0 0.236072 0.490272 -1.419821 9 6 0 1.866725 -0.368441 -0.334607 10 1 0 1.871986 -1.331951 -0.815704 11 6 0 -2.955570 -0.068079 -0.262175 12 1 0 -3.860313 0.509107 -0.283712 13 1 0 -2.988719 -1.023695 -0.752674 14 6 0 2.955570 0.068079 0.262175 15 1 0 2.988719 1.023695 0.752674 16 1 0 3.860313 -0.509107 0.283712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508842 0.000000 3 H 1.076956 2.198954 0.000000 4 H 2.138716 1.085584 2.522235 0.000000 5 H 2.137942 1.084766 3.073305 1.752668 0.000000 6 C 2.528605 1.552870 2.873656 2.156661 2.169745 7 H 2.751864 2.169745 2.668557 2.496184 3.059022 8 H 2.741280 2.156661 3.185891 3.041045 2.496184 9 C 3.863870 2.528605 4.265267 2.741280 2.751864 10 H 4.265267 2.873656 4.875981 3.185891 2.668557 11 C 1.316161 2.505233 2.072694 3.225372 2.634123 12 H 2.092009 3.486408 2.416451 4.127458 3.704850 13 H 2.092628 2.763605 3.042363 3.547019 2.445971 14 C 4.832183 3.542180 5.020862 3.440709 3.918893 15 H 4.917263 3.829101 4.870878 3.624425 4.448580 16 H 5.794104 4.419736 6.044151 4.251055 4.629935 6 7 8 9 10 6 C 0.000000 7 H 1.084766 0.000000 8 H 1.085584 1.752668 0.000000 9 C 1.508842 2.137942 2.138716 0.000000 10 H 2.198954 3.073305 2.522235 1.076956 0.000000 11 C 3.542180 3.918893 3.440709 4.832183 5.020862 12 H 4.419736 4.629935 4.251055 5.794104 6.044151 13 H 3.829101 4.448580 3.624425 4.917263 4.870878 14 C 2.505233 2.634123 3.225372 1.316161 2.072694 15 H 2.763605 2.445971 3.547019 2.092628 3.042363 16 H 3.486408 3.704850 4.127458 2.092009 2.416451 11 12 13 14 15 11 C 0.000000 12 H 1.073391 0.000000 13 H 1.074659 1.824578 0.000000 14 C 5.935912 6.851916 6.128333 0.000000 15 H 6.128333 6.946089 6.495202 1.074659 0.000000 16 H 6.851916 7.808124 6.946089 1.073391 1.824578 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 -1.866725 0.368441 0.334607 2 6 0 -0.556212 -0.377372 0.388678 3 1 0 -1.871986 1.331951 0.815704 4 1 0 -0.236072 -0.490272 1.419821 5 1 0 -0.677924 -1.370743 -0.029795 6 6 0 0.556212 0.377372 -0.388678 7 1 0 0.677924 1.370743 0.029795 8 1 0 0.236072 0.490272 -1.419821 9 6 0 1.866725 -0.368441 -0.334607 10 1 0 1.871986 -1.331951 -0.815704 11 6 0 -2.955570 -0.068079 -0.262175 12 1 0 -3.860313 0.509107 -0.283712 13 1 0 -2.988719 -1.023695 -0.752674 14 6 0 2.955570 0.068079 0.262175 15 1 0 2.988719 1.023695 0.752674 16 1 0 3.860313 -0.509107 0.283712 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9037163 1.3639144 1.3466997 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17277 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09911 -1.05402 -0.97641 -0.86632 Alpha occ. eigenvalues -- -0.76232 -0.75262 -0.65915 -0.63805 -0.61328 Alpha occ. eigenvalues -- -0.56626 -0.56536 -0.52799 -0.49667 -0.48257 Alpha occ. eigenvalues -- -0.46365 -0.37255 -0.35296 Alpha virt. eigenvalues -- 0.18370 0.19659 0.28202 0.28622 0.30480 Alpha virt. eigenvalues -- 0.32311 0.33429 0.34210 0.37388 0.37416 Alpha virt. eigenvalues -- 0.37824 0.39230 0.43784 0.51321 0.53021 Alpha virt. eigenvalues -- 0.60387 0.60434 0.85538 0.90362 0.92870 Alpha virt. eigenvalues -- 0.94060 0.98693 0.99997 1.01559 1.01850 Alpha virt. eigenvalues -- 1.09461 1.10509 1.11894 1.12369 1.12457 Alpha virt. eigenvalues -- 1.19319 1.21501 1.27299 1.30305 1.33134 Alpha virt. eigenvalues -- 1.36147 1.36846 1.39493 1.39600 1.42240 Alpha virt. eigenvalues -- 1.43026 1.46179 1.62109 1.66269 1.72131 Alpha virt. eigenvalues -- 1.76256 1.81108 1.98566 2.16366 2.22786 Alpha virt. eigenvalues -- 2.52947 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268836 0.273793 0.398230 -0.045513 -0.049655 -0.082176 2 C 0.273793 5.462990 -0.040170 0.382662 0.391654 0.234593 3 H 0.398230 -0.040170 0.459313 -0.000554 0.002212 -0.000136 4 H -0.045513 0.382662 -0.000554 0.500969 -0.022575 -0.049114 5 H -0.049655 0.391654 0.002212 -0.022575 0.499277 -0.043488 6 C -0.082176 0.234593 -0.000136 -0.049114 -0.043488 5.462990 7 H -0.000106 -0.043488 0.001403 -0.001044 0.002812 0.391654 8 H 0.000960 -0.049114 0.000209 0.003365 -0.001044 0.382662 9 C 0.004460 -0.082176 -0.000033 0.000960 -0.000106 0.273793 10 H -0.000033 -0.000136 0.000000 0.000209 0.001403 -0.040170 11 C 0.544617 -0.080096 -0.040962 0.000950 0.001785 0.000762 12 H -0.051123 0.002628 -0.002115 -0.000059 0.000055 -0.000070 13 H -0.054794 -0.001950 0.002309 0.000057 0.002263 0.000056 14 C -0.000055 0.000762 0.000002 0.000918 0.000182 -0.080096 15 H -0.000001 0.000056 0.000000 0.000062 0.000003 -0.001950 16 H 0.000001 -0.000070 0.000000 -0.000010 0.000000 0.002628 7 8 9 10 11 12 1 C -0.000106 0.000960 0.004460 -0.000033 0.544617 -0.051123 2 C -0.043488 -0.049114 -0.082176 -0.000136 -0.080096 0.002628 3 H 0.001403 0.000209 -0.000033 0.000000 -0.040962 -0.002115 4 H -0.001044 0.003365 0.000960 0.000209 0.000950 -0.000059 5 H 0.002812 -0.001044 -0.000106 0.001403 0.001785 0.000055 6 C 0.391654 0.382662 0.273793 -0.040170 0.000762 -0.000070 7 H 0.499277 -0.022575 -0.049655 0.002212 0.000182 0.000000 8 H -0.022575 0.500969 -0.045513 -0.000554 0.000918 -0.000010 9 C -0.049655 -0.045513 5.268836 0.398230 -0.000055 0.000001 10 H 0.002212 -0.000554 0.398230 0.459313 0.000002 0.000000 11 C 0.000182 0.000918 -0.000055 0.000002 5.195500 0.395998 12 H 0.000000 -0.000010 0.000001 0.000000 0.395998 0.466166 13 H 0.000003 0.000062 -0.000001 0.000000 0.399795 -0.021684 14 C 0.001785 0.000950 0.544617 -0.040962 0.000000 0.000000 15 H 0.002263 0.000057 -0.054794 0.002309 0.000000 0.000000 16 H 0.000055 -0.000059 -0.051123 -0.002115 0.000000 0.000000 13 14 15 16 1 C -0.054794 -0.000055 -0.000001 0.000001 2 C -0.001950 0.000762 0.000056 -0.000070 3 H 0.002309 0.000002 0.000000 0.000000 4 H 0.000057 0.000918 0.000062 -0.000010 5 H 0.002263 0.000182 0.000003 0.000000 6 C 0.000056 -0.080096 -0.001950 0.002628 7 H 0.000003 0.001785 0.002263 0.000055 8 H 0.000062 0.000950 0.000057 -0.000059 9 C -0.000001 0.544617 -0.054794 -0.051123 10 H 0.000000 -0.040962 0.002309 -0.002115 11 C 0.399795 0.000000 0.000000 0.000000 12 H -0.021684 0.000000 0.000000 0.000000 13 H 0.469551 0.000000 0.000000 0.000000 14 C 0.000000 5.195500 0.399795 0.395998 15 H 0.000000 0.399795 0.469551 -0.021684 16 H 0.000000 0.395998 -0.021684 0.466166 Mulliken charges: 1 1 C -0.207443 2 C -0.451937 3 H 0.220291 4 H 0.228717 5 H 0.215220 6 C -0.451937 7 H 0.215220 8 H 0.228717 9 C -0.207443 10 H 0.220291 11 C -0.419395 12 H 0.210214 13 H 0.204333 14 C -0.419395 15 H 0.204333 16 H 0.210214 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012848 2 C -0.008000 6 C -0.008000 9 C 0.012848 11 C -0.004849 14 C -0.004849 Electronic spatial extent (au): = 910.2403 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9629 YY= -37.5522 ZZ= -40.6725 XY= -0.6969 XZ= 1.5438 YZ= 2.4727 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0997 YY= 1.5103 ZZ= -1.6100 XY= -0.6969 XZ= 1.5438 YZ= 2.4727 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= -1020.6445 YYYY= -96.3094 ZZZZ= -90.3872 XXXY= -10.7655 XXXZ= 27.1516 YYYX= 10.3442 YYYZ= 1.9160 ZZZX= -4.6634 ZZZY= -3.0317 XXYY= -188.3671 XXZZ= -211.0718 YYZZ= -30.9600 XXYZ= 12.3671 YYXZ= -1.3568 ZZXY= 4.4814 N-N= 2.130958546712D+02 E-N=-9.643665117959D+02 KE= 2.312827381510D+02 Symmetry AG KE= 1.171599445615D+02 Symmetry AU KE= 1.141227935895D+02 1\1\GINC-DYN1182-221\FOpt\RHF\3-21G\C6H10\TC1309\07-Feb-2014\0\\# opt hf/3-21g geom=connectivity\\Title Card Required\\0,1\C,-1.8667249494,0 .3684405277,0.3346071533\C,-0.5562115814,-0.3773719714,0.3886777996\H, -1.8719856025,1.3319512749,0.8157039339\H,-0.2360716949,-0.4902721107, 1.4198208862\H,-0.6779235855,-1.3707426856,-0.0297945262\C,0.556211581 4,0.3773719714,-0.3886777996\H,0.6779235855,1.3707426856,0.0297945262\ H,0.2360716949,0.4902721107,-1.4198208862\C,1.8667249494,-0.3684405277 ,-0.3346071533\H,1.8719856025,-1.3319512749,-0.8157039339\C,-2.9555696 519,-0.0680787721,-0.2621745605\H,-3.860313263,0.5091069915,-0.2837119 703\H,-2.9887194651,-1.0236950135,-0.7526741047\C,2.9555696519,0.06807 87721,0.2621745605\H,2.9887194651,1.0236950135,0.7526741047\H,3.860313 263,-0.5091069915,0.2837119703\\Version=EM64M-G09RevD.01\State=1-AG\HF =-231.6925352\RMSD=4.648e-09\RMSF=1.831e-05\Dipole=0.,0.,0.\Quadrupole =0.074112,1.1228707,-1.1969826,-0.5181115,1.1477911,1.8384127\PG=CI [X (C6H10)]\\@ HAPPINESS IS NOT HAVING WHAT YOU WANT -- HAPPINESS IS WANTING WHAT YOU HAVE! -- FROM MRS. SEVERN'S DESK Job cpu time: 0 days 0 hours 0 minutes 59.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 7 14:26:46 2014.