Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7392. 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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: EM64W-G09RevD.01 13-Apr-2013 22-Jan-2016 ****************************************** %chk=H:\Transition structures experiment\OTCABTS(f)i.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=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 -1.51883 -0.07908 0.27801 H -1.61449 -0.11188 1.35062 C -2.06503 -1.02584 -0.45459 H -2.61096 -1.83829 -0.01422 H -1.98622 -1.03066 -1.52665 C -0.73235 1.08857 -0.26217 H -0.72776 1.06514 -1.34679 H -1.20964 2.01594 0.04315 C 1.51907 -0.07424 -0.27802 H 1.61484 -0.10669 -1.35062 C 2.06828 -1.01929 0.45455 H 2.61678 -1.82999 0.01414 H 1.98948 -1.02442 1.5266 C 0.72889 1.09088 0.26222 H 0.72437 1.06739 1.34684 H 1.20323 2.01978 -0.04306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0774 estimate D2E/DX2 ! ! R2 R(1,3) 1.3158 estimate D2E/DX2 ! ! R3 R(1,6) 1.5079 estimate D2E/DX2 ! ! R4 R(3,4) 1.0733 estimate D2E/DX2 ! ! R5 R(3,5) 1.075 estimate D2E/DX2 ! ! R6 R(6,7) 1.0849 estimate D2E/DX2 ! ! R7 R(6,8) 1.0868 estimate D2E/DX2 ! ! R8 R(6,14) 1.5525 estimate D2E/DX2 ! ! R9 R(9,10) 1.0774 estimate D2E/DX2 ! ! R10 R(9,11) 1.3158 estimate D2E/DX2 ! ! R11 R(9,14) 1.5079 estimate D2E/DX2 ! ! R12 R(11,12) 1.0733 estimate D2E/DX2 ! ! R13 R(11,13) 1.075 estimate D2E/DX2 ! ! R14 R(14,15) 1.0849 estimate D2E/DX2 ! ! R15 R(14,16) 1.0868 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.7052 estimate D2E/DX2 ! ! A2 A(2,1,6) 115.2485 estimate D2E/DX2 ! ! A3 A(3,1,6) 125.0448 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.8254 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.8742 estimate D2E/DX2 ! ! A6 A(4,3,5) 116.3 estimate D2E/DX2 ! ! A7 A(1,6,7) 110.0985 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.3342 estimate D2E/DX2 ! ! A9 A(1,6,14) 111.7814 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.5275 estimate D2E/DX2 ! ! A11 A(7,6,14) 109.4957 estimate D2E/DX2 ! ! A12 A(8,6,14) 108.4943 estimate D2E/DX2 ! ! A13 A(10,9,11) 119.7052 estimate D2E/DX2 ! ! A14 A(10,9,14) 115.2485 estimate D2E/DX2 ! ! A15 A(11,9,14) 125.0448 estimate D2E/DX2 ! ! A16 A(9,11,12) 121.8254 estimate D2E/DX2 ! ! A17 A(9,11,13) 121.8742 estimate D2E/DX2 ! ! A18 A(12,11,13) 116.3 estimate D2E/DX2 ! ! A19 A(6,14,9) 111.7814 estimate D2E/DX2 ! ! A20 A(6,14,15) 109.4958 estimate D2E/DX2 ! ! A21 A(6,14,16) 108.4943 estimate D2E/DX2 ! ! A22 A(9,14,15) 110.0985 estimate D2E/DX2 ! ! A23 A(9,14,16) 109.3342 estimate D2E/DX2 ! ! A24 A(15,14,16) 107.5274 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.132 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -179.6332 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 179.6648 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -0.1004 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -177.3599 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -59.4392 estimate D2E/DX2 ! ! D7 D(2,1,6,14) 60.7077 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 3.0889 estimate D2E/DX2 ! ! D9 D(3,1,6,8) 121.0095 estimate D2E/DX2 ! ! D10 D(3,1,6,14) -118.8436 estimate D2E/DX2 ! ! D11 D(1,6,14,9) 67.1854 estimate D2E/DX2 ! ! D12 D(1,6,14,15) -55.093 estimate D2E/DX2 ! ! D13 D(1,6,14,16) -172.177 estimate D2E/DX2 ! ! D14 D(7,6,14,9) -55.0929 estimate D2E/DX2 ! ! D15 D(7,6,14,15) -177.3713 estimate D2E/DX2 ! ! D16 D(7,6,14,16) 65.5447 estimate D2E/DX2 ! ! D17 D(8,6,14,9) -172.177 estimate D2E/DX2 ! ! D18 D(8,6,14,15) 65.5446 estimate D2E/DX2 ! ! D19 D(8,6,14,16) -51.5394 estimate D2E/DX2 ! ! D20 D(10,9,11,12) 0.1321 estimate D2E/DX2 ! ! D21 D(10,9,11,13) -179.6331 estimate D2E/DX2 ! ! D22 D(14,9,11,12) 179.6646 estimate D2E/DX2 ! ! D23 D(14,9,11,13) -0.1005 estimate D2E/DX2 ! ! D24 D(10,9,14,6) 60.7075 estimate D2E/DX2 ! ! D25 D(10,9,14,15) -177.3598 estimate D2E/DX2 ! ! D26 D(10,9,14,16) -59.4393 estimate D2E/DX2 ! ! D27 D(11,9,14,6) -118.8436 estimate D2E/DX2 ! ! D28 D(11,9,14,15) 3.0891 estimate D2E/DX2 ! ! D29 D(11,9,14,16) 121.0095 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 -1.518825 -0.079080 0.278012 2 1 0 -1.614493 -0.111882 1.350615 3 6 0 -2.065027 -1.025840 -0.454593 4 1 0 -2.610955 -1.838292 -0.014218 5 1 0 -1.986217 -1.030665 -1.526648 6 6 0 -0.732354 1.088570 -0.262169 7 1 0 -0.727761 1.065143 -1.346793 8 1 0 -1.209644 2.015942 0.043151 9 6 0 1.519069 -0.074241 -0.278016 10 1 0 1.614840 -0.106692 -1.350620 11 6 0 2.068276 -1.019294 0.454547 12 1 0 2.616782 -1.829988 0.014136 13 1 0 1.989481 -1.024417 1.526602 14 6 0 0.728891 1.090879 0.262217 15 1 0 0.724374 1.067390 1.346841 16 1 0 1.203233 2.019777 -0.043061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315827 2.072939 0.000000 4 H 2.091166 2.415822 1.073334 0.000000 5 H 2.093028 3.043186 1.074959 1.824830 0.000000 6 C 1.507892 2.195524 2.506746 3.486709 2.768075 7 H 2.138930 3.073710 2.637520 3.708384 2.451218 8 H 2.130697 2.530020 3.198729 4.101473 3.514136 9 C 3.088364 3.531723 3.712474 4.498729 3.841986 10 H 3.531722 4.210141 3.897322 4.758335 3.721871 11 C 3.712474 3.897322 4.232112 4.773437 4.512668 12 H 4.498728 4.758335 4.773437 5.227820 4.919404 13 H 3.841985 3.721871 4.512668 4.919403 5.012838 14 C 2.534025 2.850034 3.577750 4.450958 3.882370 15 H 2.736555 2.619350 3.925243 4.628163 4.472815 16 H 3.452229 3.798142 4.486275 5.425270 4.656052 6 7 8 9 10 6 C 0.000000 7 H 1.084887 0.000000 8 H 1.086759 1.751620 0.000000 9 C 2.534026 2.736554 3.452229 0.000000 10 H 2.850034 2.619349 3.798142 1.077360 0.000000 11 C 3.577751 3.925242 4.486275 1.315828 2.072939 12 H 4.450959 4.628162 5.425270 2.091166 2.415822 13 H 3.882371 4.472814 4.656051 2.093028 3.043186 14 C 1.552489 2.170578 2.159085 1.507892 2.195524 15 H 2.170580 3.060125 2.517893 2.138930 3.073710 16 H 2.159086 2.517892 2.414420 2.130697 2.530020 11 12 13 14 15 11 C 0.000000 12 H 1.073334 0.000000 13 H 1.074959 1.824830 0.000000 14 C 2.506746 3.486709 2.768074 0.000000 15 H 2.637520 3.708384 2.451217 1.084888 0.000000 16 H 3.198729 4.101473 3.514135 1.086760 1.751621 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.267325 1.520866 -0.079102 2 1 0 -1.339229 1.624127 -0.111728 3 6 0 0.469093 2.063406 -1.025009 4 1 0 0.032559 2.613708 -1.836583 5 1 0 1.540567 1.977066 -1.029983 6 6 0 0.267325 0.728762 1.087285 7 1 0 1.351889 0.716578 1.063827 8 1 0 -0.034621 1.206713 2.015421 9 6 0 0.267325 -1.520866 -0.079102 10 1 0 1.339229 -1.624127 -0.111728 11 6 0 -0.469093 -2.063406 -1.025009 12 1 0 -0.032559 -2.613708 -1.836583 13 1 0 -1.540567 -1.977066 -1.029983 14 6 0 -0.267325 -0.728762 1.087285 15 1 0 -1.351889 -0.716578 1.063827 16 1 0 0.034621 -1.206713 2.015421 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5329980 2.2746704 1.8233213 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2346076122 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= 6.35D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. 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) = -231.691579101 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51983 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28986 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35860 0.36337 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43688 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89773 0.93256 Alpha virt. eigenvalues -- 0.94329 0.95039 1.01877 1.02721 1.05434 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11826 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40118 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46272 1.48948 1.62490 1.62995 1.66644 Alpha virt. eigenvalues -- 1.71655 1.77844 1.97616 2.18225 2.27656 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267893 0.398271 0.548313 -0.051179 -0.054759 0.268841 2 H 0.398271 0.462422 -0.040426 -0.002170 0.002328 -0.041344 3 C 0.548313 -0.040426 5.185865 0.396278 0.399826 -0.078619 4 H -0.051179 -0.002170 0.396278 0.467699 -0.021811 0.002621 5 H -0.054759 0.002328 0.399826 -0.021811 0.471517 -0.002003 6 C 0.268841 -0.041344 -0.078619 0.002621 -0.002003 5.459645 7 H -0.049951 0.002264 0.001887 0.000054 0.002350 0.391173 8 H -0.048455 -0.000441 0.000914 -0.000063 0.000067 0.387636 9 C 0.001076 0.000144 0.000818 0.000007 0.000060 -0.091707 10 H 0.000144 0.000013 0.000025 0.000000 0.000032 -0.000211 11 C 0.000818 0.000025 -0.000011 0.000009 0.000002 0.000743 12 H 0.000007 0.000000 0.000009 0.000000 0.000000 -0.000071 13 H 0.000060 0.000032 0.000002 0.000000 0.000000 -0.000006 14 C -0.091707 -0.000211 0.000743 -0.000071 -0.000006 0.246648 15 H -0.001501 0.001932 0.000117 0.000000 0.000006 -0.041275 16 H 0.003914 -0.000032 -0.000048 0.000001 0.000000 -0.044729 7 8 9 10 11 12 1 C -0.049951 -0.048455 0.001076 0.000144 0.000818 0.000007 2 H 0.002264 -0.000441 0.000144 0.000013 0.000025 0.000000 3 C 0.001887 0.000914 0.000818 0.000025 -0.000011 0.000009 4 H 0.000054 -0.000063 0.000007 0.000000 0.000009 0.000000 5 H 0.002350 0.000067 0.000060 0.000032 0.000002 0.000000 6 C 0.391173 0.387636 -0.091707 -0.000211 0.000743 -0.000071 7 H 0.500307 -0.023299 -0.001501 0.001932 0.000117 0.000000 8 H -0.023299 0.504487 0.003914 -0.000032 -0.000048 0.000001 9 C -0.001501 0.003914 5.267893 0.398271 0.548313 -0.051179 10 H 0.001932 -0.000032 0.398271 0.462422 -0.040426 -0.002170 11 C 0.000117 -0.000048 0.548313 -0.040426 5.185865 0.396278 12 H 0.000000 0.000001 -0.051179 -0.002170 0.396278 0.467699 13 H 0.000006 0.000000 -0.054759 0.002328 0.399826 -0.021811 14 C -0.041275 -0.044729 0.268841 -0.041344 -0.078619 0.002621 15 H 0.002894 -0.000989 -0.049951 0.002264 0.001887 0.000054 16 H -0.000989 -0.001539 -0.048455 -0.000441 0.000914 -0.000063 13 14 15 16 1 C 0.000060 -0.091707 -0.001501 0.003914 2 H 0.000032 -0.000211 0.001932 -0.000032 3 C 0.000002 0.000743 0.000117 -0.000048 4 H 0.000000 -0.000071 0.000000 0.000001 5 H 0.000000 -0.000006 0.000006 0.000000 6 C -0.000006 0.246648 -0.041275 -0.044729 7 H 0.000006 -0.041275 0.002894 -0.000989 8 H 0.000000 -0.044729 -0.000989 -0.001539 9 C -0.054759 0.268841 -0.049951 -0.048455 10 H 0.002328 -0.041344 0.002264 -0.000441 11 C 0.399826 -0.078619 0.001887 0.000914 12 H -0.021811 0.002621 0.000054 -0.000063 13 H 0.471517 -0.002003 0.002350 0.000067 14 C -0.002003 5.459645 0.391173 0.387636 15 H 0.002350 0.391173 0.500307 -0.023299 16 H 0.000067 0.387636 -0.023299 0.504487 Mulliken charges: 1 1 C -0.191786 2 H 0.217193 3 C -0.415693 4 H 0.208625 5 H 0.202392 6 C -0.457341 7 H 0.214033 8 H 0.222577 9 C -0.191786 10 H 0.217193 11 C -0.415693 12 H 0.208625 13 H 0.202392 14 C -0.457341 15 H 0.214033 16 H 0.222577 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025407 3 C -0.004676 6 C -0.020731 9 C 0.025407 11 C -0.004676 14 C -0.020731 Electronic spatial extent (au): = 723.7201 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3631 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3292 YY= -41.9393 ZZ= -38.1963 XY= -0.6264 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4924 YY= -3.1177 ZZ= 0.6252 XY= -0.6264 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8846 XYY= 0.0000 XXY= 0.0000 XXZ= -1.0915 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.5673 XYZ= -0.9777 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.6360 YYYY= -679.1479 ZZZZ= -258.7873 XXXY= -30.4246 XXXZ= 0.0000 YYYX= -40.2565 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -117.8924 XXZZ= -63.1796 YYZZ= -131.5717 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -12.0010 N-N= 2.192346076122D+02 E-N=-9.767304764552D+02 KE= 2.312753249747D+02 Symmetry A KE= 1.166859327137D+02 Symmetry B KE= 1.145893922610D+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 -0.000154392 -0.000370041 -0.000098661 2 1 0.000028374 -0.000063906 -0.000329036 3 6 -0.000028025 0.000377410 -0.000027553 4 1 -0.000012281 0.000008121 -0.000029126 5 1 -0.000039601 0.000076181 0.000340330 6 6 -0.000016584 0.000000011 0.000031821 7 1 -0.000009173 0.000001741 0.000039489 8 1 0.000015069 -0.000029860 0.000000344 9 6 0.000155567 -0.000369553 0.000098644 10 1 -0.000028171 -0.000064011 0.000329033 11 6 0.000026826 0.000377496 0.000027570 12 1 0.000012255 0.000008159 0.000029126 13 1 0.000039359 0.000076322 -0.000340326 14 6 0.000016584 0.000000065 -0.000031821 15 1 0.000009168 0.000001772 -0.000039489 16 1 -0.000014974 -0.000029908 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377496 RMS 0.000152199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000771520 RMS 0.000213639 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00662 0.00662 0.01728 0.01728 Eigenvalues --- 0.03202 0.03202 0.03202 0.03202 0.04154 Eigenvalues --- 0.04154 0.05428 0.05428 0.09183 0.09183 Eigenvalues --- 0.12731 0.12731 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21960 0.21960 Eigenvalues --- 0.22000 0.22000 0.27441 0.31563 0.31563 Eigenvalues --- 0.35190 0.35190 0.35410 0.35410 0.36315 Eigenvalues --- 0.36315 0.36610 0.36610 0.36812 0.36812 Eigenvalues --- 0.62983 0.62983 RFO step: Lambda=-5.21749403D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02647288 RMS(Int)= 0.00022537 Iteration 2 RMS(Cart)= 0.00033004 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000216 ClnCor: largest displacement from symmetrization is 9.37D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R2 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R3 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R4 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R5 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R6 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R7 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05359 R8 2.93378 0.00023 0.00000 0.00083 0.00083 2.93461 R9 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R10 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R11 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R12 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R13 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R14 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R15 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05359 A1 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A2 2.01147 0.00009 0.00000 0.00053 0.00053 2.01199 A3 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A4 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A5 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A6 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A7 1.92158 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A8 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A9 1.95095 0.00077 0.00000 0.00385 0.00385 1.95480 A10 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A11 1.91106 -0.00008 0.00000 0.00072 0.00072 1.91178 A12 1.89358 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A13 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A14 2.01147 0.00009 0.00000 0.00053 0.00053 2.01199 A15 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A16 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A17 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A18 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A19 1.95095 0.00077 0.00000 0.00385 0.00385 1.95480 A20 1.91106 -0.00008 0.00000 0.00072 0.00072 1.91178 A21 1.89358 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A22 1.92158 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A23 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A24 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 D1 0.00230 -0.00004 0.00000 -0.00284 -0.00283 -0.00053 D2 -3.13519 -0.00010 0.00000 -0.00468 -0.00468 -3.13987 D3 3.13574 0.00007 0.00000 0.00372 0.00372 3.13946 D4 -0.00175 0.00001 0.00000 0.00187 0.00187 0.00012 D5 -3.09551 0.00005 0.00000 -0.01449 -0.01449 -3.11001 D6 -1.03741 -0.00011 0.00000 -0.01635 -0.01635 -1.05376 D7 1.05955 -0.00016 0.00000 -0.01755 -0.01755 1.04200 D8 0.05391 -0.00006 0.00000 -0.02078 -0.02078 0.03313 D9 2.11201 -0.00022 0.00000 -0.02264 -0.02264 2.08938 D10 -2.07421 -0.00027 0.00000 -0.02384 -0.02384 -2.09805 D11 1.17261 -0.00001 0.00000 -0.01508 -0.01507 1.15753 D12 -0.96155 -0.00009 0.00000 -0.01728 -0.01728 -0.97884 D13 -3.00506 0.00003 0.00000 -0.01552 -0.01552 -3.02057 D14 -0.96155 -0.00009 0.00000 -0.01728 -0.01728 -0.97884 D15 -3.09571 -0.00018 0.00000 -0.01949 -0.01949 -3.11520 D16 1.14397 -0.00006 0.00000 -0.01772 -0.01772 1.12625 D17 -3.00506 0.00003 0.00000 -0.01552 -0.01552 -3.02057 D18 1.14397 -0.00006 0.00000 -0.01772 -0.01772 1.12625 D19 -0.89953 0.00006 0.00000 -0.01596 -0.01596 -0.91549 D20 0.00230 -0.00004 0.00000 -0.00284 -0.00283 -0.00053 D21 -3.13519 -0.00010 0.00000 -0.00468 -0.00468 -3.13987 D22 3.13574 0.00007 0.00000 0.00372 0.00372 3.13946 D23 -0.00175 0.00001 0.00000 0.00187 0.00187 0.00012 D24 1.05955 -0.00016 0.00000 -0.01755 -0.01755 1.04200 D25 -3.09551 0.00005 0.00000 -0.01449 -0.01449 -3.11001 D26 -1.03741 -0.00011 0.00000 -0.01635 -0.01635 -1.05376 D27 -2.07421 -0.00027 0.00000 -0.02384 -0.02384 -2.09805 D28 0.05391 -0.00006 0.00000 -0.02078 -0.02078 0.03313 D29 2.11201 -0.00022 0.00000 -0.02264 -0.02264 2.08938 Item Value Threshold Converged? Maximum Force 0.000772 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.082525 0.001800 NO RMS Displacement 0.026411 0.001200 NO Predicted change in Energy=-2.628323D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519704 -0.089256 0.272562 2 1 0 -1.599462 -0.140512 1.345263 3 6 0 -2.088936 -1.015415 -0.468111 4 1 0 -2.636301 -1.830404 -0.034300 5 1 0 -2.029887 -0.998945 -1.540824 6 6 0 -0.733552 1.082432 -0.259437 7 1 0 -0.733860 1.068966 -1.344181 8 1 0 -1.209922 2.006893 0.055818 9 6 0 1.519980 -0.084415 -0.272567 10 1 0 1.599900 -0.135369 -1.345270 11 6 0 2.092152 -1.008793 0.468065 12 1 0 2.642104 -1.822020 0.034218 13 1 0 2.033051 -0.992559 1.540779 14 6 0 0.730110 1.084746 0.259485 15 1 0 0.730460 1.071232 1.344228 16 1 0 1.203539 2.010729 -0.055729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076882 0.000000 3 C 1.315443 2.072044 0.000000 4 H 2.091065 2.415361 1.073317 0.000000 5 H 2.091935 3.041656 1.074463 1.824467 0.000000 6 C 1.507950 2.195553 2.506306 3.486511 2.766689 7 H 2.138431 3.073307 2.635976 3.706942 2.448389 8 H 2.129972 2.534907 3.190847 4.094817 3.500952 9 C 3.088183 3.514462 3.732194 4.514413 3.878969 10 H 3.514462 4.180301 3.892480 4.747335 3.736223 11 C 3.732194 3.892480 4.284619 4.825524 4.585514 12 H 4.514413 4.747335 4.825524 5.278856 4.998571 13 H 3.878969 3.736223 4.585514 4.998571 5.099391 14 C 2.537738 2.847292 3.589859 4.462862 3.898777 15 H 2.749262 2.626188 3.948122 4.653485 4.497631 16 H 3.454529 3.800978 4.490879 5.431311 4.660332 6 7 8 9 10 6 C 0.000000 7 H 1.084828 0.000000 8 H 1.086711 1.751096 0.000000 9 C 2.537738 2.749262 3.454529 0.000000 10 H 2.847292 2.626188 3.800978 1.076882 0.000000 11 C 3.589859 3.948122 4.490879 1.315443 2.072044 12 H 4.462862 4.653485 5.431311 2.091065 2.415361 13 H 3.898777 4.497631 4.660332 2.091935 3.041656 14 C 1.552930 2.171452 2.157674 1.507950 2.195553 15 H 2.171452 3.061337 2.510088 2.138431 3.073307 16 H 2.157674 2.510088 2.416040 2.129972 2.534907 11 12 13 14 15 11 C 0.000000 12 H 1.073317 0.000000 13 H 1.074463 1.824467 0.000000 14 C 2.506306 3.486511 2.766689 0.000000 15 H 2.635976 3.706942 2.448389 1.084828 0.000000 16 H 3.190847 4.094817 3.500952 1.086711 1.751096 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.263715 1.521405 -0.088005 2 1 0 -1.335935 1.607485 -0.139110 3 6 0 0.480246 2.087787 -1.013275 4 1 0 0.049617 2.638962 -1.827384 5 1 0 1.552597 2.022471 -0.996923 6 6 0 0.263715 0.730310 1.082421 7 1 0 1.348443 0.724327 1.068931 8 1 0 -0.048750 1.207036 2.007644 9 6 0 0.263715 -1.521405 -0.088005 10 1 0 1.335935 -1.607485 -0.139110 11 6 0 -0.480246 -2.087787 -1.013275 12 1 0 -0.049617 -2.638962 -1.827384 13 1 0 -1.552597 -2.022471 -0.996923 14 6 0 -0.263715 -0.730310 1.082421 15 1 0 -1.348443 -0.724327 1.068931 16 1 0 0.048750 -1.207036 2.007644 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5985578 2.2416035 1.8082969 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0084989776 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= 6.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)i.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000268 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.691618650 A.U. after 10 cycles NFock= 10 Conv=0.77D-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 0.000057779 0.000115013 0.000127453 2 1 0.000208784 -0.000138435 0.000027415 3 6 -0.000224599 0.000046701 -0.000103663 4 1 -0.000017754 0.000027882 -0.000005433 5 1 0.000064707 -0.000068076 -0.000060687 6 6 0.000301321 -0.000001673 0.000120358 7 1 0.000114754 -0.000047261 -0.000024264 8 1 -0.000057825 0.000066559 -0.000017015 9 6 -0.000058145 0.000114835 -0.000127447 10 1 -0.000208343 -0.000139097 -0.000027421 11 6 0.000224449 0.000047409 0.000103665 12 1 0.000017665 0.000027938 0.000005434 13 1 -0.000064491 -0.000068284 0.000060684 14 6 -0.000301314 -0.000002625 -0.000120358 15 1 -0.000114603 -0.000047627 0.000024262 16 1 0.000057613 0.000066742 0.000017017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301321 RMS 0.000112297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000442905 RMS 0.000085189 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.95D-05 DEPred=-2.63D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 8.55D-02 DXNew= 5.0454D-01 2.5654D-01 Trust test= 1.50D+00 RLast= 8.55D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00141 0.00349 0.00662 0.01727 0.01859 Eigenvalues --- 0.03199 0.03202 0.03202 0.03333 0.04130 Eigenvalues --- 0.04289 0.05425 0.05529 0.09218 0.09266 Eigenvalues --- 0.12755 0.12785 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16104 0.21842 0.21963 Eigenvalues --- 0.22000 0.23476 0.29576 0.31563 0.31626 Eigenvalues --- 0.35190 0.35227 0.35410 0.35426 0.36315 Eigenvalues --- 0.36420 0.36610 0.36811 0.36812 0.38613 Eigenvalues --- 0.62983 0.65780 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.80786851D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04667 -1.04667 Iteration 1 RMS(Cart)= 0.05550464 RMS(Int)= 0.00120310 Iteration 2 RMS(Cart)= 0.00165044 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000308 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000308 ClnCor: largest displacement from symmetrization is 9.52D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R2 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R3 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R4 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R5 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R6 2.05003 0.00002 -0.00012 0.00016 0.00005 2.05007 R7 2.05359 0.00008 -0.00010 0.00046 0.00037 2.05395 R8 2.93461 -0.00044 0.00087 -0.00344 -0.00257 2.93204 R9 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R10 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R11 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R12 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R13 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R14 2.05003 0.00002 -0.00012 0.00016 0.00005 2.05007 R15 2.05359 0.00008 -0.00010 0.00046 0.00037 2.05395 A1 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08923 A2 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A3 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A4 2.12671 -0.00002 0.00047 -0.00032 0.00015 2.12686 A5 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A6 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A7 1.92088 -0.00002 -0.00074 -0.00038 -0.00112 1.91976 A8 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A9 1.95480 0.00003 0.00403 -0.00044 0.00359 1.95839 A10 1.87603 0.00002 -0.00071 0.00062 -0.00009 1.87594 A11 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A12 1.89120 -0.00005 -0.00249 -0.00015 -0.00263 1.88857 A13 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08923 A14 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A15 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A16 2.12671 -0.00002 0.00047 -0.00032 0.00015 2.12686 A17 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A18 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A19 1.95480 0.00003 0.00403 -0.00044 0.00359 1.95839 A20 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A21 1.89120 -0.00005 -0.00249 -0.00015 -0.00263 1.88857 A22 1.92088 -0.00002 -0.00074 -0.00038 -0.00112 1.91976 A23 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A24 1.87603 0.00002 -0.00071 0.00062 -0.00009 1.87594 D1 -0.00053 0.00004 -0.00297 0.00329 0.00032 -0.00021 D2 -3.13987 0.00009 -0.00490 0.00684 0.00194 -3.13793 D3 3.13946 0.00002 0.00389 -0.00011 0.00378 -3.13994 D4 0.00012 0.00007 0.00196 0.00345 0.00541 0.00552 D5 -3.11001 -0.00013 -0.01517 -0.03094 -0.04611 3.12707 D6 -1.05376 -0.00009 -0.01711 -0.02968 -0.04679 -1.10055 D7 1.04200 -0.00011 -0.01837 -0.02934 -0.04771 0.99429 D8 0.03313 -0.00011 -0.02175 -0.02768 -0.04943 -0.01631 D9 2.08938 -0.00008 -0.02369 -0.02642 -0.05012 2.03926 D10 -2.09805 -0.00009 -0.02495 -0.02608 -0.05103 -2.14908 D11 1.15753 -0.00006 -0.01578 -0.02519 -0.04096 1.11657 D12 -0.97884 -0.00004 -0.01809 -0.02384 -0.04193 -1.02076 D13 -3.02057 -0.00003 -0.01624 -0.02406 -0.04030 -3.06087 D14 -0.97884 -0.00004 -0.01809 -0.02384 -0.04193 -1.02076 D15 -3.11520 -0.00002 -0.02040 -0.02249 -0.04289 3.12509 D16 1.12625 -0.00001 -0.01855 -0.02271 -0.04127 1.08498 D17 -3.02057 -0.00003 -0.01624 -0.02406 -0.04030 -3.06087 D18 1.12625 -0.00001 -0.01855 -0.02271 -0.04127 1.08498 D19 -0.91549 0.00000 -0.01670 -0.02293 -0.03964 -0.95513 D20 -0.00053 0.00004 -0.00297 0.00329 0.00032 -0.00021 D21 -3.13987 0.00009 -0.00490 0.00684 0.00194 -3.13793 D22 3.13946 0.00002 0.00389 -0.00011 0.00378 -3.13994 D23 0.00012 0.00007 0.00196 0.00345 0.00541 0.00552 D24 1.04200 -0.00011 -0.01837 -0.02934 -0.04771 0.99429 D25 -3.11001 -0.00013 -0.01517 -0.03094 -0.04611 3.12707 D26 -1.05376 -0.00009 -0.01711 -0.02968 -0.04679 -1.10055 D27 -2.09805 -0.00009 -0.02495 -0.02608 -0.05103 -2.14908 D28 0.03313 -0.00011 -0.02175 -0.02768 -0.04943 -0.01631 D29 2.08938 -0.00008 -0.02369 -0.02642 -0.05012 2.03926 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.158764 0.001800 NO RMS Displacement 0.055232 0.001200 NO Predicted change in Energy=-3.696398D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513233 -0.111168 0.259583 2 1 0 -1.547855 -0.210850 1.330916 3 6 0 -2.128920 -0.993340 -0.497361 4 1 0 -2.671090 -1.819325 -0.078209 5 1 0 -2.113902 -0.928792 -1.569530 6 6 0 -0.734971 1.074135 -0.253285 7 1 0 -0.744021 1.082580 -1.338066 8 1 0 -1.212371 1.990339 0.084388 9 6 0 1.513579 -0.106348 -0.259588 10 1 0 1.548517 -0.205872 -1.330926 11 6 0 2.132066 -0.986594 0.497316 12 1 0 2.676857 -1.810832 0.078127 13 1 0 2.116842 -0.922141 1.569488 14 6 0 0.731555 1.076453 0.253332 15 1 0 0.740578 1.084879 1.338114 16 1 0 1.206041 1.994185 -0.084300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076517 0.000000 3 C 1.315395 2.071841 0.000000 4 H 2.091061 2.415467 1.073260 0.000000 5 H 2.091642 3.041124 1.074215 1.824157 0.000000 6 C 1.507868 2.195827 2.505418 3.485874 2.765079 7 H 2.137569 3.072877 2.633283 3.704307 2.444538 8 H 2.130151 2.551787 3.175034 4.082626 3.474123 9 C 3.071018 3.451521 3.756473 4.525333 3.943472 10 H 3.451521 4.083251 3.852075 4.688028 3.740702 11 C 3.756473 3.852075 4.375549 4.908663 4.722651 12 H 4.525333 4.688028 4.908663 5.350238 5.142386 13 H 3.943472 3.740702 4.722651 5.142386 5.268080 14 C 2.539597 2.830909 3.609696 4.480339 3.929435 15 H 2.770094 2.629808 3.990236 4.698920 4.545032 16 H 3.456185 3.801178 4.496431 5.438293 4.666017 6 7 8 9 10 6 C 0.000000 7 H 1.084852 0.000000 8 H 1.086906 1.751215 0.000000 9 C 2.539597 2.770094 3.456185 0.000000 10 H 2.830909 2.629808 3.801178 1.076517 0.000000 11 C 3.609696 3.990236 4.496431 1.315395 2.071841 12 H 4.480339 4.698920 5.438293 2.091061 2.415467 13 H 3.929435 4.545032 4.666017 2.091642 3.041124 14 C 1.551569 2.170233 2.154664 1.507868 2.195827 15 H 2.170233 3.060388 2.491123 2.137569 3.072877 16 H 2.154664 2.491123 2.424291 2.130151 2.551787 11 12 13 14 15 11 C 0.000000 12 H 1.073260 0.000000 13 H 1.074215 1.824157 0.000000 14 C 2.505418 3.485874 2.765079 0.000000 15 H 2.633283 3.704307 2.444538 1.084852 0.000000 16 H 3.175034 4.082626 3.474123 1.086906 1.751215 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.255356 1.514127 -0.108171 2 1 0 -1.326590 1.551900 -0.207775 3 6 0 0.503289 2.129098 -0.989381 4 1 0 0.085638 2.673748 -1.814494 5 1 0 1.575413 2.110981 -0.924881 6 6 0 0.255356 0.732553 1.075882 7 1 0 1.340158 0.738559 1.084318 8 1 0 -0.080965 1.209438 1.992851 9 6 0 0.255356 -1.514127 -0.108171 10 1 0 1.326590 -1.551900 -0.207775 11 6 0 -0.503289 -2.129098 -0.989381 12 1 0 -0.085638 -2.673748 -1.814494 13 1 0 -1.575413 -2.110981 -0.924881 14 6 0 -0.255356 -0.732553 1.075882 15 1 0 -1.340158 -0.738559 1.084318 16 1 0 0.080965 -1.209438 1.992851 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7224441 2.1935231 1.7868468 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7656041714 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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)i.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000539 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.691659026 A.U. after 10 cycles NFock= 10 Conv=0.57D-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 0.000169108 0.000181026 0.000190207 2 1 0.000112393 -0.000087069 0.000238670 3 6 -0.000081845 -0.000239898 -0.000002908 4 1 -0.000050479 0.000026651 0.000027498 5 1 -0.000015661 -0.000020983 -0.000289260 6 6 0.000288110 0.000158597 -0.000044534 7 1 0.000027172 -0.000038773 -0.000059425 8 1 -0.000168385 0.000020897 -0.000145030 9 6 -0.000169683 0.000180496 -0.000190199 10 1 -0.000112116 -0.000087415 -0.000238674 11 6 0.000082606 -0.000239637 0.000002898 12 1 0.000050394 0.000026813 -0.000027497 13 1 0.000015727 -0.000020946 0.000289259 14 6 -0.000288613 0.000157679 0.000044541 15 1 -0.000027049 -0.000038862 0.000059423 16 1 0.000168318 0.000021426 0.000145031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289260 RMS 0.000143337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000545363 RMS 0.000156654 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.04D-05 DEPred=-3.70D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 5.0454D-01 6.2722D-01 Trust test= 1.09D+00 RLast= 2.09D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00144 0.00301 0.00662 0.01727 0.01864 Eigenvalues --- 0.03202 0.03202 0.03203 0.03342 0.04110 Eigenvalues --- 0.04284 0.05424 0.05542 0.09246 0.09348 Eigenvalues --- 0.12776 0.12904 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16110 0.21968 0.21972 Eigenvalues --- 0.22000 0.24962 0.29944 0.31563 0.31641 Eigenvalues --- 0.35190 0.35228 0.35410 0.35426 0.36315 Eigenvalues --- 0.36430 0.36610 0.36812 0.36813 0.40109 Eigenvalues --- 0.62983 0.67095 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.99021075D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14539 -0.37635 0.23097 Iteration 1 RMS(Cart)= 0.00839816 RMS(Int)= 0.00001876 Iteration 2 RMS(Cart)= 0.00002957 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 ClnCor: largest displacement from symmetrization is 6.29D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R2 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R3 2.84946 0.00010 -0.00005 0.00043 0.00039 2.84984 R4 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R5 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R6 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R7 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R8 2.93204 -0.00024 -0.00057 -0.00005 -0.00061 2.93143 R9 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R10 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R11 2.84946 0.00010 -0.00005 0.00043 0.00039 2.84984 R12 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R13 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R14 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R15 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 A1 2.08923 0.00001 0.00010 -0.00011 -0.00002 2.08922 A2 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A3 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18095 A4 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A5 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A6 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A7 1.91976 0.00018 0.00000 -0.00001 -0.00001 1.91975 A8 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A9 1.95839 -0.00055 -0.00037 -0.00115 -0.00151 1.95687 A10 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A11 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A12 1.88857 0.00030 0.00017 0.00151 0.00167 1.89024 A13 2.08923 0.00001 0.00010 -0.00011 -0.00002 2.08922 A14 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A15 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18095 A16 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A17 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A18 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A19 1.95839 -0.00055 -0.00037 -0.00115 -0.00151 1.95687 A20 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A21 1.88857 0.00030 0.00017 0.00151 0.00167 1.89024 A22 1.91976 0.00018 0.00000 -0.00001 -0.00001 1.91975 A23 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A24 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 D1 -0.00021 0.00007 0.00070 0.00114 0.00184 0.00164 D2 -3.13793 0.00002 0.00136 -0.00181 -0.00045 -3.13837 D3 -3.13994 0.00003 -0.00031 0.00218 0.00187 -3.13807 D4 0.00552 -0.00001 0.00035 -0.00077 -0.00042 0.00511 D5 3.12707 -0.00009 -0.00336 -0.00886 -0.01221 3.11486 D6 -1.10055 -0.00008 -0.00303 -0.00974 -0.01276 -1.11331 D7 0.99429 0.00001 -0.00288 -0.00881 -0.01170 0.98260 D8 -0.01631 -0.00005 -0.00239 -0.00986 -0.01224 -0.02855 D9 2.03926 -0.00004 -0.00206 -0.01073 -0.01279 2.02647 D10 -2.14908 0.00004 -0.00191 -0.00981 -0.01172 -2.16081 D11 1.11657 0.00001 -0.00247 0.00795 0.00547 1.12204 D12 -1.02076 0.00007 -0.00210 0.00832 0.00622 -1.01455 D13 -3.06087 -0.00003 -0.00228 0.00780 0.00553 -3.05535 D14 -1.02076 0.00007 -0.00210 0.00832 0.00622 -1.01455 D15 3.12509 0.00013 -0.00173 0.00869 0.00696 3.13205 D16 1.08498 0.00003 -0.00191 0.00818 0.00627 1.09125 D17 -3.06087 -0.00003 -0.00228 0.00780 0.00553 -3.05535 D18 1.08498 0.00003 -0.00191 0.00818 0.00627 1.09125 D19 -0.95513 -0.00007 -0.00208 0.00766 0.00558 -0.94955 D20 -0.00021 0.00007 0.00070 0.00114 0.00184 0.00164 D21 -3.13793 0.00002 0.00136 -0.00181 -0.00045 -3.13837 D22 -3.13994 0.00003 -0.00031 0.00218 0.00187 -3.13807 D23 0.00552 -0.00001 0.00035 -0.00077 -0.00042 0.00511 D24 0.99429 0.00001 -0.00288 -0.00881 -0.01170 0.98260 D25 3.12707 -0.00009 -0.00336 -0.00886 -0.01221 3.11486 D26 -1.10055 -0.00008 -0.00303 -0.00974 -0.01276 -1.11331 D27 -2.14908 0.00004 -0.00191 -0.00981 -0.01172 -2.16081 D28 -0.01631 -0.00005 -0.00239 -0.00986 -0.01224 -0.02855 D29 2.03926 -0.00004 -0.00206 -0.01073 -0.01279 2.02647 Item Value Threshold Converged? Maximum Force 0.000545 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.027293 0.001800 NO RMS Displacement 0.008404 0.001200 NO Predicted change in Energy=-4.915311D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513480 -0.112312 0.257575 2 1 0 -1.542296 -0.215229 1.328995 3 6 0 -2.136895 -0.989993 -0.498632 4 1 0 -2.681030 -1.814264 -0.078603 5 1 0 -2.128344 -0.922181 -1.570952 6 6 0 -0.733752 1.071856 -0.256288 7 1 0 -0.738708 1.076749 -1.341193 8 1 0 -1.213278 1.988920 0.076180 9 6 0 1.513829 -0.107491 -0.257581 10 1 0 1.542972 -0.210269 -1.329005 11 6 0 2.140030 -0.983221 0.498587 12 1 0 2.686781 -1.805740 0.078522 13 1 0 2.131264 -0.915484 1.570911 14 6 0 0.730342 1.074170 0.256336 15 1 0 0.735283 1.079031 1.341241 16 1 0 1.206953 1.992768 -0.076091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076737 0.000000 3 C 1.315607 2.072203 0.000000 4 H 2.091132 2.415566 1.073280 0.000000 5 H 2.092238 3.041863 1.074497 1.824384 0.000000 6 C 1.508073 2.196237 2.505746 3.486137 2.765757 7 H 2.137802 3.073251 2.633679 3.704687 2.445322 8 H 2.130305 2.556575 3.171341 4.079518 3.467694 9 C 3.070831 3.445102 3.763602 4.532323 3.956525 10 H 3.445102 4.072330 3.852131 4.688123 3.747522 11 C 3.763602 3.852131 4.391648 4.926094 4.744021 12 H 4.532323 4.688123 4.926094 5.370117 5.165934 13 H 3.956525 3.747522 4.744021 5.165934 5.292977 14 C 2.538204 2.824542 3.612727 4.482488 3.936558 15 H 2.765965 2.619662 3.989411 4.696628 4.548195 16 H 3.455929 3.795773 4.500747 5.441499 4.675013 6 7 8 9 10 6 C 0.000000 7 H 1.084927 0.000000 8 H 1.086963 1.751062 0.000000 9 C 2.538204 2.765965 3.455929 0.000000 10 H 2.824542 2.619662 3.795773 1.076737 0.000000 11 C 3.612727 3.989411 4.500747 1.315607 2.072203 12 H 4.482488 4.696628 5.441499 2.091132 2.415566 13 H 3.936558 4.548195 4.675013 2.092238 3.041863 14 C 1.551245 2.170303 2.155663 1.508073 2.196237 15 H 2.170303 3.060736 2.495029 2.137802 3.073251 16 H 2.155663 2.495029 2.425020 2.130305 2.556575 11 12 13 14 15 11 C 0.000000 12 H 1.073280 0.000000 13 H 1.074497 1.824384 0.000000 14 C 2.505746 3.486137 2.765757 0.000000 15 H 2.633679 3.704687 2.445322 1.084927 0.000000 16 H 3.171341 4.079518 3.467694 1.086963 1.751062 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256725 1.513801 -0.109300 2 1 0 -1.328131 1.543385 -0.212149 3 6 0 0.499815 2.138184 -0.986007 4 1 0 0.080076 2.683864 -1.809404 5 1 0 1.572132 2.128921 -0.918233 6 6 0 0.256725 0.731903 1.073615 7 1 0 1.341632 0.736240 1.078492 8 1 0 -0.075453 1.210160 1.991448 9 6 0 0.256725 -1.513801 -0.109300 10 1 0 1.328131 -1.543385 -0.212149 11 6 0 -0.499815 -2.138184 -0.986007 12 1 0 -0.080076 -2.683864 -1.809404 13 1 0 -1.572132 -2.128921 -0.918233 14 6 0 -0.256725 -0.731903 1.073615 15 1 0 -1.341632 -0.736240 1.078492 16 1 0 0.075453 -1.210160 1.991448 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7477866 2.1837431 1.7825012 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7038950639 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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)i.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000957 Ang= -0.11 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.691665675 A.U. after 9 cycles NFock= 9 Conv=0.60D-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 0.000033985 -0.000024221 0.000008536 2 1 0.000071016 -0.000028371 0.000064642 3 6 -0.000118783 -0.000005948 0.000014695 4 1 0.000019695 -0.000013465 0.000007847 5 1 0.000047923 -0.000042328 -0.000073476 6 6 0.000180043 0.000140418 0.000089951 7 1 0.000035580 -0.000024300 -0.000001769 8 1 -0.000072674 -0.000001474 -0.000049024 9 6 -0.000033907 -0.000024328 -0.000008537 10 1 -0.000070926 -0.000028594 -0.000064643 11 6 0.000118802 -0.000005570 -0.000014695 12 1 -0.000019652 -0.000013527 -0.000007847 13 1 -0.000047789 -0.000042483 0.000073474 14 6 -0.000180488 0.000139849 -0.000089945 15 1 -0.000035503 -0.000024413 0.000001767 16 1 0.000072678 -0.000001245 0.000049024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180488 RMS 0.000066486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266245 RMS 0.000072985 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.65D-06 DEPred=-4.92D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.64D-02 DXNew= 8.4853D-01 1.3924D-01 Trust test= 1.35D+00 RLast= 4.64D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00137 0.00311 0.00662 0.01727 0.01857 Eigenvalues --- 0.03202 0.03202 0.03246 0.03511 0.04117 Eigenvalues --- 0.04338 0.05422 0.05523 0.09165 0.09237 Eigenvalues --- 0.12673 0.12768 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16094 0.21305 0.21965 Eigenvalues --- 0.22000 0.22618 0.28738 0.31563 0.31581 Eigenvalues --- 0.35190 0.35230 0.35410 0.35433 0.36315 Eigenvalues --- 0.36413 0.36610 0.36810 0.36812 0.37791 Eigenvalues --- 0.62983 0.65036 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.57939311D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13746 0.00461 -0.47916 0.33708 Iteration 1 RMS(Cart)= 0.00229552 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 ClnCor: largest displacement from symmetrization is 2.55D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R2 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R3 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R4 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R5 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R6 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R7 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R8 2.93143 -0.00021 -0.00073 0.00015 -0.00058 2.93085 R9 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R10 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R11 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R12 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R13 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R14 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R15 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 A1 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08918 A2 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A3 2.18095 0.00005 -0.00010 0.00039 0.00029 2.18124 A4 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A5 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A6 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A7 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A8 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A9 1.95687 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A10 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A11 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A12 1.89024 0.00015 0.00066 0.00095 0.00161 1.89185 A13 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08918 A14 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A15 2.18095 0.00005 -0.00010 0.00039 0.00029 2.18124 A16 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A17 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A18 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A19 1.95687 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A20 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A21 1.89024 0.00015 0.00066 0.00095 0.00161 1.89185 A22 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A23 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A24 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 D1 0.00164 0.00000 0.00125 -0.00110 0.00016 0.00179 D2 -3.13837 0.00007 0.00179 0.00009 0.00188 -3.13650 D3 -3.13807 -0.00004 -0.00046 -0.00055 -0.00100 -3.13907 D4 0.00511 0.00004 0.00008 0.00064 0.00072 0.00582 D5 3.11486 -0.00006 -0.00334 -0.00056 -0.00391 3.11095 D6 -1.11331 -0.00003 -0.00289 -0.00103 -0.00392 -1.11723 D7 0.98260 0.00003 -0.00247 -0.00008 -0.00256 0.98004 D8 -0.02855 -0.00003 -0.00170 -0.00109 -0.00279 -0.03134 D9 2.02647 0.00000 -0.00125 -0.00155 -0.00280 2.02366 D10 -2.16081 0.00006 -0.00083 -0.00061 -0.00144 -2.16225 D11 1.12204 -0.00004 0.00001 -0.00151 -0.00150 1.12054 D12 -1.01455 0.00001 0.00072 -0.00086 -0.00014 -1.01469 D13 -3.05535 -0.00004 0.00026 -0.00115 -0.00089 -3.05624 D14 -1.01455 0.00001 0.00072 -0.00086 -0.00014 -1.01469 D15 3.13205 0.00007 0.00143 -0.00021 0.00123 3.13328 D16 1.09125 0.00002 0.00097 -0.00050 0.00047 1.09173 D17 -3.05535 -0.00004 0.00026 -0.00115 -0.00089 -3.05624 D18 1.09125 0.00002 0.00097 -0.00050 0.00047 1.09173 D19 -0.94955 -0.00004 0.00051 -0.00079 -0.00028 -0.94983 D20 0.00164 0.00000 0.00125 -0.00110 0.00016 0.00179 D21 -3.13837 0.00007 0.00179 0.00009 0.00188 -3.13650 D22 -3.13807 -0.00004 -0.00046 -0.00055 -0.00100 -3.13907 D23 0.00511 0.00004 0.00008 0.00064 0.00072 0.00582 D24 0.98260 0.00003 -0.00247 -0.00008 -0.00256 0.98004 D25 3.11486 -0.00006 -0.00334 -0.00056 -0.00391 3.11095 D26 -1.11331 -0.00003 -0.00289 -0.00103 -0.00392 -1.11723 D27 -2.16081 0.00006 -0.00083 -0.00061 -0.00144 -2.16225 D28 -0.02855 -0.00003 -0.00170 -0.00109 -0.00279 -0.03134 D29 2.02647 0.00000 -0.00125 -0.00155 -0.00280 2.02366 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008500 0.001800 NO RMS Displacement 0.002297 0.001200 NO Predicted change in Energy=-1.341149D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511615 -0.112391 0.257181 2 1 0 -1.537798 -0.216877 1.328606 3 6 0 -2.135501 -0.990011 -0.498815 4 1 0 -2.677504 -1.815576 -0.078541 5 1 0 -2.128205 -0.921755 -1.571214 6 6 0 -0.733494 1.073130 -0.256565 7 1 0 -0.737741 1.077398 -1.341480 8 1 0 -1.214701 1.989646 0.075025 9 6 0 1.511964 -0.107576 -0.257186 10 1 0 1.538479 -0.211931 -1.328616 11 6 0 2.138636 -0.983244 0.498771 12 1 0 2.683259 -1.807063 0.078460 13 1 0 2.131123 -0.915058 1.571173 14 6 0 0.730080 1.075443 0.256612 15 1 0 0.734314 1.079677 1.341527 16 1 0 1.208373 1.993498 -0.074937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076826 0.000000 3 C 1.315668 2.072306 0.000000 4 H 2.091135 2.415540 1.073291 0.000000 5 H 2.092434 3.042103 1.074594 1.824477 0.000000 6 C 1.508266 2.196313 2.506164 3.486472 2.766421 7 H 2.137801 3.073206 2.634008 3.704995 2.445972 8 H 2.130703 2.558241 3.171044 4.079594 3.467109 9 C 3.067023 3.439147 3.760463 4.527783 3.954793 10 H 3.439147 4.065014 3.846051 4.680692 3.742630 11 C 3.760463 3.846051 4.389017 4.921511 4.742842 12 H 4.527783 4.680692 4.921511 5.363068 5.162885 13 H 3.954793 3.742630 4.742842 5.162885 5.293063 14 C 2.536956 2.821796 3.612247 4.481289 3.936946 15 H 2.764241 2.616049 3.988271 4.694634 4.547945 16 H 3.455923 3.794357 4.501388 5.441424 4.676569 6 7 8 9 10 6 C 0.000000 7 H 1.084932 0.000000 8 H 1.086974 1.751049 0.000000 9 C 2.536956 2.764241 3.455923 0.000000 10 H 2.821796 2.616049 3.794357 1.076826 0.000000 11 C 3.612247 3.988271 4.501388 1.315668 2.072306 12 H 4.481289 4.694634 5.441424 2.091135 2.415540 13 H 3.936946 4.547945 4.676569 2.092434 3.042103 14 C 1.550937 2.169885 2.156598 1.508266 2.196313 15 H 2.169885 3.060307 2.496143 2.137801 3.073206 16 H 2.156598 2.496143 2.427713 2.130703 2.558241 11 12 13 14 15 11 C 0.000000 12 H 1.073291 0.000000 13 H 1.074594 1.824477 0.000000 14 C 2.506164 3.486472 2.766421 0.000000 15 H 2.634008 3.704995 2.445972 1.084932 0.000000 16 H 3.171044 4.079594 3.467109 1.086974 1.751049 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256783 1.511860 -0.109637 2 1 0 -1.328203 1.538493 -0.214058 3 6 0 0.499359 2.136939 -0.986282 4 1 0 0.079212 2.680364 -1.810975 5 1 0 1.571758 2.129250 -0.918061 6 6 0 0.256783 0.731720 1.074634 7 1 0 1.341699 0.735673 1.078885 8 1 0 -0.074660 1.211558 1.991921 9 6 0 0.256783 -1.511860 -0.109637 10 1 0 1.328203 -1.538493 -0.214058 11 6 0 -0.499359 -2.136939 -0.986282 12 1 0 -0.079212 -2.680364 -1.810975 13 1 0 -1.571758 -2.129250 -0.918061 14 6 0 -0.256783 -0.731720 1.074634 15 1 0 -1.341699 -0.735673 1.078885 16 1 0 0.074660 -1.211558 1.991921 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429823 2.1870226 1.7840740 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7375691328 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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)i.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000096 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -231.691666994 A.U. after 8 cycles NFock= 8 Conv=0.58D-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 -0.000021260 -0.000030449 0.000009476 2 1 0.000006360 0.000008960 0.000002273 3 6 0.000026243 -0.000001768 -0.000005444 4 1 -0.000004064 0.000010646 0.000000976 5 1 -0.000009110 0.000002173 0.000002235 6 6 0.000047245 0.000021706 -0.000011048 7 1 0.000002209 0.000001859 -0.000010928 8 1 0.000014035 -0.000013029 0.000009968 9 6 0.000021357 -0.000030381 -0.000009477 10 1 -0.000006388 0.000008940 -0.000002273 11 6 -0.000026237 -0.000001851 0.000005444 12 1 0.000004030 0.000010659 -0.000000976 13 1 0.000009103 0.000002202 -0.000002235 14 6 -0.000047313 0.000021555 0.000011049 15 1 -0.000002215 0.000001851 0.000010928 16 1 -0.000013994 -0.000013074 -0.000009968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047313 RMS 0.000015757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057360 RMS 0.000010065 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.32D-06 DEPred=-1.34D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 8.4853D-01 3.4997D-02 Trust test= 9.83D-01 RLast= 1.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00141 0.00308 0.00662 0.01727 0.01850 Eigenvalues --- 0.03202 0.03202 0.03238 0.03545 0.04125 Eigenvalues --- 0.04667 0.05421 0.05455 0.09181 0.09227 Eigenvalues --- 0.12633 0.12760 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16056 0.19916 0.21963 Eigenvalues --- 0.22000 0.22428 0.27940 0.31563 0.31573 Eigenvalues --- 0.35190 0.35269 0.35410 0.35448 0.36315 Eigenvalues --- 0.36398 0.36610 0.36812 0.36818 0.37556 Eigenvalues --- 0.62983 0.65042 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.67447004D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88867 0.14262 -0.00110 -0.07214 0.04195 Iteration 1 RMS(Cart)= 0.00081737 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 3.28D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R2 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R3 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R4 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R5 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R6 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R7 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R8 2.93085 -0.00006 -0.00007 -0.00015 -0.00022 2.93063 R9 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R10 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R11 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R12 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R13 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R14 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R15 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 A1 2.08918 0.00001 0.00002 0.00004 0.00007 2.08924 A2 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01271 A3 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A4 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A5 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A6 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A7 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A8 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A9 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A10 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A11 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A12 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A13 2.08918 0.00001 0.00002 0.00004 0.00007 2.08924 A14 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01271 A15 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A16 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A17 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A18 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A19 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A20 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A21 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A22 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A23 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A24 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 D1 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D2 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D3 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D4 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D5 3.11095 0.00000 -0.00073 0.00007 -0.00066 3.11029 D6 -1.11723 0.00001 -0.00069 0.00013 -0.00056 -1.11779 D7 0.98004 -0.00001 -0.00079 0.00003 -0.00075 0.97929 D8 -0.03134 0.00000 -0.00069 -0.00005 -0.00074 -0.03208 D9 2.02366 0.00001 -0.00065 0.00001 -0.00064 2.02302 D10 -2.16225 -0.00001 -0.00075 -0.00009 -0.00084 -2.16308 D11 1.12054 0.00001 -0.00027 -0.00030 -0.00057 1.11997 D12 -1.01469 0.00000 -0.00033 -0.00034 -0.00067 -1.01535 D13 -3.05624 0.00000 -0.00029 -0.00042 -0.00072 -3.05695 D14 -1.01469 0.00000 -0.00033 -0.00034 -0.00067 -1.01535 D15 3.13328 0.00000 -0.00040 -0.00037 -0.00076 3.13252 D16 1.09173 0.00000 -0.00036 -0.00045 -0.00081 1.09091 D17 -3.05624 0.00000 -0.00029 -0.00042 -0.00072 -3.05695 D18 1.09173 0.00000 -0.00036 -0.00045 -0.00081 1.09091 D19 -0.94983 -0.00001 -0.00032 -0.00054 -0.00086 -0.95069 D20 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D21 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D22 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D23 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D24 0.98004 -0.00001 -0.00079 0.00003 -0.00075 0.97929 D25 3.11095 0.00000 -0.00073 0.00007 -0.00066 3.11029 D26 -1.11723 0.00001 -0.00069 0.00013 -0.00056 -1.11779 D27 -2.16225 -0.00001 -0.00075 -0.00009 -0.00084 -2.16308 D28 -0.03134 0.00000 -0.00069 -0.00005 -0.00074 -0.03208 D29 2.02366 0.00001 -0.00065 0.00001 -0.00064 2.02302 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002383 0.001800 NO RMS Displacement 0.000817 0.001200 YES Predicted change in Energy=-3.533650D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511395 -0.112757 0.256937 2 1 0 -1.536886 -0.217880 1.328318 3 6 0 -2.135924 -0.989754 -0.499237 4 1 0 -2.677965 -1.815366 -0.079125 5 1 0 -2.129466 -0.920725 -1.571590 6 6 0 -0.733440 1.073019 -0.256542 7 1 0 -0.737765 1.077676 -1.341470 8 1 0 -1.214669 1.989350 0.075473 9 6 0 1.511745 -0.107943 -0.256943 10 1 0 1.537570 -0.212937 -1.328328 11 6 0 2.139058 -0.982985 0.499193 12 1 0 2.683719 -1.806852 0.079044 13 1 0 2.132381 -0.914025 1.571549 14 6 0 0.730028 1.075332 0.256589 15 1 0 0.734338 1.079955 1.341518 16 1 0 1.208342 1.993202 -0.075384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.315660 2.072341 0.000000 4 H 2.091101 2.415557 1.073284 0.000000 5 H 2.092448 3.042139 1.074592 1.824469 0.000000 6 C 1.508290 2.196298 2.506171 3.486462 2.766452 7 H 2.137882 3.073244 2.634098 3.705076 2.446098 8 H 2.130687 2.558380 3.170814 4.079338 3.466728 9 C 3.066508 3.437919 3.760557 4.527757 3.955671 10 H 3.437919 4.063260 3.845179 4.679640 3.742633 11 C 3.760557 3.845179 4.390032 4.922502 4.744715 12 H 4.527757 4.679640 4.922502 5.364023 5.164936 13 H 3.955671 3.742633 4.744715 5.164936 5.295537 14 C 2.536835 2.821329 3.612414 4.481434 3.937409 15 H 2.764451 2.615914 3.988794 4.695202 4.548658 16 H 3.455788 3.794146 4.501311 5.441378 4.676598 6 7 8 9 10 6 C 0.000000 7 H 1.084947 0.000000 8 H 1.086957 1.751089 0.000000 9 C 2.536835 2.764451 3.455788 0.000000 10 H 2.821329 2.615914 3.794146 1.076828 0.000000 11 C 3.612414 3.988794 4.501311 1.315660 2.072341 12 H 4.481434 4.695202 5.441378 2.091101 2.415557 13 H 3.937409 4.548658 4.676598 2.092448 3.042139 14 C 1.550822 2.169842 2.156403 1.508290 2.196298 15 H 2.169842 3.060313 2.495695 2.137882 3.073244 16 H 2.156403 2.495695 2.427706 2.130687 2.558380 11 12 13 14 15 11 C 0.000000 12 H 1.073284 0.000000 13 H 1.074592 1.824469 0.000000 14 C 2.506171 3.486462 2.766452 0.000000 15 H 2.634098 3.705076 2.446098 1.084947 0.000000 16 H 3.170814 4.079338 3.466728 1.086957 1.751089 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256688 1.511615 -0.109956 2 1 0 -1.328067 1.537452 -0.215015 3 6 0 0.499572 2.137411 -0.985977 4 1 0 0.079531 2.680832 -1.810717 5 1 0 1.571925 2.130664 -0.916982 6 6 0 0.256688 0.731692 1.074571 7 1 0 1.341617 0.735828 1.079211 8 1 0 -0.075226 1.211520 1.991673 9 6 0 0.256688 -1.511615 -0.109956 10 1 0 1.328067 -1.537452 -0.215015 11 6 0 -0.499572 -2.137411 -0.985977 12 1 0 -0.079531 -2.680832 -1.810717 13 1 0 -1.571925 -2.130664 -0.916982 14 6 0 -0.256688 -0.731692 1.074571 15 1 0 -1.341617 -0.735828 1.079211 16 1 0 0.075226 -1.211520 1.991673 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446571 2.1866104 1.7839109 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7382877214 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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)i.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000013 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -231.691667021 A.U. after 8 cycles NFock= 8 Conv=0.47D-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 -0.000014600 -0.000007106 -0.000002982 2 1 0.000003523 0.000002596 -0.000001130 3 6 -0.000005294 0.000006956 0.000000128 4 1 0.000002854 -0.000003104 -0.000000022 5 1 0.000002299 -0.000001711 0.000001495 6 6 0.000009237 0.000004941 0.000002028 7 1 -0.000001414 -0.000001253 0.000002351 8 1 -0.000004064 -0.000001332 0.000000556 9 6 0.000014622 -0.000007060 0.000002981 10 1 -0.000003531 0.000002585 0.000001130 11 6 0.000005272 0.000006973 -0.000000128 12 1 -0.000002844 -0.000003113 0.000000022 13 1 -0.000002293 -0.000001718 -0.000001495 14 6 -0.000009252 0.000004912 -0.000002028 15 1 0.000001418 -0.000001249 -0.000002351 16 1 0.000004068 -0.000001319 -0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014622 RMS 0.000004740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010265 RMS 0.000003232 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.75D-08 DEPred=-3.53D-08 R= 7.77D-01 Trust test= 7.77D-01 RLast= 3.37D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00141 0.00312 0.00662 0.01727 0.01848 Eigenvalues --- 0.03202 0.03202 0.03271 0.03733 0.04125 Eigenvalues --- 0.04984 0.05421 0.05443 0.09226 0.09391 Eigenvalues --- 0.12665 0.12760 0.15443 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16089 0.20606 0.21963 Eigenvalues --- 0.22000 0.22803 0.28653 0.31563 0.32102 Eigenvalues --- 0.35190 0.35283 0.35410 0.35715 0.36315 Eigenvalues --- 0.36412 0.36610 0.36812 0.36876 0.37728 Eigenvalues --- 0.62983 0.65013 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.60577749D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84573 0.15576 -0.00224 0.00472 -0.00398 Iteration 1 RMS(Cart)= 0.00009078 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.11D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R2 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R3 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R4 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R5 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R6 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R7 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R8 2.93063 0.00001 0.00002 -0.00002 0.00000 2.93063 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R10 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R11 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R12 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R13 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R14 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R15 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 A1 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A2 2.01271 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A3 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A4 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A5 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A6 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A7 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A8 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A9 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A10 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A11 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A12 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A13 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A14 2.01271 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A15 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A16 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A17 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A18 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A19 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A20 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A21 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A22 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A23 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A24 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 D1 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D2 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D3 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D4 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D5 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 D6 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D7 0.97929 0.00000 -0.00007 -0.00007 -0.00014 0.97915 D8 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D9 2.02302 0.00000 -0.00009 0.00002 -0.00008 2.02294 D10 -2.16308 0.00000 -0.00007 -0.00001 -0.00008 -2.16316 D11 1.11997 0.00000 -0.00008 0.00011 0.00002 1.11999 D12 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D13 -3.05695 0.00000 -0.00006 0.00006 0.00000 -3.05695 D14 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D15 3.13252 0.00000 -0.00006 0.00005 -0.00001 3.13251 D16 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D17 -3.05695 0.00000 -0.00006 0.00006 0.00000 -3.05695 D18 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D19 -0.95069 0.00000 -0.00003 0.00001 -0.00002 -0.95071 D20 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D21 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D22 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D23 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D24 0.97929 0.00000 -0.00007 -0.00007 -0.00014 0.97915 D25 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 D26 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D27 -2.16308 0.00000 -0.00007 -0.00001 -0.00008 -2.16316 D28 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D29 2.02302 0.00000 -0.00009 0.00002 -0.00008 2.02294 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000299 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-2.404043D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3157 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5083 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0733 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0746 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0849 -DE/DX = 0.0 ! ! R7 R(6,8) 1.087 -DE/DX = 0.0 ! ! R8 R(6,14) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R10 R(9,11) 1.3157 -DE/DX = 0.0 ! ! R11 R(9,14) 1.5083 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0733 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0746 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0849 -DE/DX = 0.0 ! ! R15 R(14,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7048 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.3201 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.9751 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.8382 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.8623 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.2993 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.9836 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.2943 -DE/DX = 0.0 ! ! A9 A(1,6,14) 112.0405 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4615 -DE/DX = 0.0 ! ! A11 A(7,6,14) 109.5498 -DE/DX = 0.0 ! ! A12 A(8,6,14) 108.389 -DE/DX = 0.0 ! ! A13 A(10,9,11) 119.7048 -DE/DX = 0.0 ! ! A14 A(10,9,14) 115.3201 -DE/DX = 0.0 ! ! A15 A(11,9,14) 124.9751 -DE/DX = 0.0 ! ! A16 A(9,11,12) 121.8382 -DE/DX = 0.0 ! ! A17 A(9,11,13) 121.8623 -DE/DX = 0.0 ! ! A18 A(12,11,13) 116.2993 -DE/DX = 0.0 ! ! A19 A(6,14,9) 112.0405 -DE/DX = 0.0 ! ! A20 A(6,14,15) 109.5498 -DE/DX = 0.0 ! ! A21 A(6,14,16) 108.389 -DE/DX = 0.0 ! ! A22 A(9,14,15) 109.9836 -DE/DX = 0.0 ! ! A23 A(9,14,16) 109.2943 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.4615 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.1143 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.7198 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -179.8392 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.3267 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 178.2065 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -64.0447 -DE/DX = 0.0 ! ! D7 D(2,1,6,14) 56.1091 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -1.8382 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) 115.9106 -DE/DX = 0.0 ! ! D10 D(3,1,6,14) -123.9356 -DE/DX = 0.0 ! ! D11 D(1,6,14,9) 64.1694 -DE/DX = 0.0 ! ! D12 D(1,6,14,15) -58.1753 -DE/DX = 0.0 ! ! D13 D(1,6,14,16) -175.1506 -DE/DX = 0.0 ! ! D14 D(7,6,14,9) -58.1753 -DE/DX = 0.0 ! ! D15 D(7,6,14,15) 179.4799 -DE/DX = 0.0 ! ! D16 D(7,6,14,16) 62.5047 -DE/DX = 0.0 ! ! D17 D(8,6,14,9) -175.1506 -DE/DX = 0.0 ! ! D18 D(8,6,14,15) 62.5047 -DE/DX = 0.0 ! ! D19 D(8,6,14,16) -54.4705 -DE/DX = 0.0 ! ! D20 D(10,9,11,12) 0.1143 -DE/DX = 0.0 ! ! D21 D(10,9,11,13) -179.7198 -DE/DX = 0.0 ! ! D22 D(14,9,11,12) -179.8392 -DE/DX = 0.0 ! ! D23 D(14,9,11,13) 0.3267 -DE/DX = 0.0 ! ! D24 D(10,9,14,6) 56.1091 -DE/DX = 0.0 ! ! D25 D(10,9,14,15) 178.2065 -DE/DX = 0.0 ! ! D26 D(10,9,14,16) -64.0447 -DE/DX = 0.0 ! ! D27 D(11,9,14,6) -123.9356 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) -1.8382 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) 115.9106 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511395 -0.112757 0.256937 2 1 0 -1.536886 -0.217880 1.328318 3 6 0 -2.135924 -0.989754 -0.499237 4 1 0 -2.677965 -1.815366 -0.079125 5 1 0 -2.129466 -0.920725 -1.571590 6 6 0 -0.733440 1.073019 -0.256542 7 1 0 -0.737765 1.077676 -1.341470 8 1 0 -1.214669 1.989350 0.075473 9 6 0 1.511745 -0.107943 -0.256943 10 1 0 1.537570 -0.212937 -1.328328 11 6 0 2.139058 -0.982985 0.499193 12 1 0 2.683719 -1.806852 0.079044 13 1 0 2.132381 -0.914025 1.571549 14 6 0 0.730028 1.075332 0.256589 15 1 0 0.734338 1.079955 1.341518 16 1 0 1.208342 1.993202 -0.075384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.315660 2.072341 0.000000 4 H 2.091101 2.415557 1.073284 0.000000 5 H 2.092448 3.042139 1.074592 1.824469 0.000000 6 C 1.508290 2.196298 2.506171 3.486462 2.766452 7 H 2.137882 3.073244 2.634098 3.705076 2.446098 8 H 2.130687 2.558380 3.170814 4.079338 3.466728 9 C 3.066508 3.437919 3.760557 4.527757 3.955671 10 H 3.437919 4.063260 3.845179 4.679640 3.742633 11 C 3.760557 3.845179 4.390032 4.922502 4.744715 12 H 4.527757 4.679640 4.922502 5.364023 5.164936 13 H 3.955671 3.742633 4.744715 5.164936 5.295537 14 C 2.536835 2.821329 3.612414 4.481434 3.937409 15 H 2.764451 2.615914 3.988794 4.695202 4.548658 16 H 3.455788 3.794146 4.501311 5.441378 4.676598 6 7 8 9 10 6 C 0.000000 7 H 1.084947 0.000000 8 H 1.086957 1.751089 0.000000 9 C 2.536835 2.764451 3.455788 0.000000 10 H 2.821329 2.615914 3.794146 1.076828 0.000000 11 C 3.612414 3.988794 4.501311 1.315660 2.072341 12 H 4.481434 4.695202 5.441378 2.091101 2.415557 13 H 3.937409 4.548658 4.676598 2.092448 3.042139 14 C 1.550822 2.169842 2.156403 1.508290 2.196298 15 H 2.169842 3.060313 2.495695 2.137882 3.073244 16 H 2.156403 2.495695 2.427706 2.130687 2.558380 11 12 13 14 15 11 C 0.000000 12 H 1.073284 0.000000 13 H 1.074592 1.824469 0.000000 14 C 2.506171 3.486462 2.766452 0.000000 15 H 2.634098 3.705076 2.446098 1.084947 0.000000 16 H 3.170814 4.079338 3.466728 1.086957 1.751089 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256688 1.511615 -0.109956 2 1 0 -1.328067 1.537452 -0.215015 3 6 0 0.499572 2.137411 -0.985977 4 1 0 0.079531 2.680832 -1.810717 5 1 0 1.571925 2.130664 -0.916982 6 6 0 0.256688 0.731692 1.074571 7 1 0 1.341617 0.735828 1.079211 8 1 0 -0.075226 1.211520 1.991673 9 6 0 0.256688 -1.511615 -0.109956 10 1 0 1.328067 -1.537452 -0.215015 11 6 0 -0.499572 -2.137411 -0.985977 12 1 0 -0.079531 -2.680832 -1.810717 13 1 0 -1.571925 -2.130664 -0.916982 14 6 0 -0.256688 -0.731692 1.074571 15 1 0 -1.341617 -0.735828 1.079211 16 1 0 0.075226 -1.211520 1.991673 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446571 2.1866104 1.7839109 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94782 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12179 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65843 Alpha virt. eigenvalues -- 1.72967 1.76961 1.97845 2.18688 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266748 0.398152 0.549010 -0.051146 -0.055068 0.267077 2 H 0.398152 0.461019 -0.040205 -0.002165 0.002328 -0.041260 3 C 0.549010 -0.040205 5.187656 0.396374 0.399978 -0.078349 4 H -0.051146 -0.002165 0.396374 0.467188 -0.021818 0.002631 5 H -0.055068 0.002328 0.399978 -0.021818 0.472004 -0.001964 6 C 0.267077 -0.041260 -0.078349 0.002631 -0.001964 5.458653 7 H -0.050528 0.002267 0.001954 0.000056 0.002358 0.391223 8 H -0.048813 -0.000154 0.000533 -0.000064 0.000080 0.387702 9 C 0.001762 0.000186 0.000696 0.000006 0.000027 -0.090307 10 H 0.000186 0.000019 0.000060 0.000001 0.000028 -0.000404 11 C 0.000696 0.000060 -0.000064 0.000004 0.000000 0.000848 12 H 0.000006 0.000001 0.000004 0.000000 0.000000 -0.000071 13 H 0.000027 0.000028 0.000000 0.000000 0.000000 0.000001 14 C -0.090307 -0.000404 0.000848 -0.000071 0.000001 0.248416 15 H -0.001258 0.001946 0.000080 0.000001 0.000004 -0.041200 16 H 0.003923 -0.000024 -0.000049 0.000001 0.000000 -0.045026 7 8 9 10 11 12 1 C -0.050528 -0.048813 0.001762 0.000186 0.000696 0.000006 2 H 0.002267 -0.000154 0.000186 0.000019 0.000060 0.000001 3 C 0.001954 0.000533 0.000696 0.000060 -0.000064 0.000004 4 H 0.000056 -0.000064 0.000006 0.000001 0.000004 0.000000 5 H 0.002358 0.000080 0.000027 0.000028 0.000000 0.000000 6 C 0.391223 0.387702 -0.090307 -0.000404 0.000848 -0.000071 7 H 0.501007 -0.023223 -0.001258 0.001946 0.000080 0.000001 8 H -0.023223 0.503809 0.003923 -0.000024 -0.000049 0.000001 9 C -0.001258 0.003923 5.266748 0.398152 0.549010 -0.051146 10 H 0.001946 -0.000024 0.398152 0.461019 -0.040205 -0.002165 11 C 0.000080 -0.000049 0.549010 -0.040205 5.187656 0.396374 12 H 0.000001 0.000001 -0.051146 -0.002165 0.396374 0.467188 13 H 0.000004 0.000000 -0.055068 0.002328 0.399978 -0.021818 14 C -0.041200 -0.045026 0.267077 -0.041260 -0.078349 0.002631 15 H 0.002908 -0.001294 -0.050528 0.002267 0.001954 0.000056 16 H -0.001294 -0.001409 -0.048813 -0.000154 0.000533 -0.000064 13 14 15 16 1 C 0.000027 -0.090307 -0.001258 0.003923 2 H 0.000028 -0.000404 0.001946 -0.000024 3 C 0.000000 0.000848 0.000080 -0.000049 4 H 0.000000 -0.000071 0.000001 0.000001 5 H 0.000000 0.000001 0.000004 0.000000 6 C 0.000001 0.248416 -0.041200 -0.045026 7 H 0.000004 -0.041200 0.002908 -0.001294 8 H 0.000000 -0.045026 -0.001294 -0.001409 9 C -0.055068 0.267077 -0.050528 -0.048813 10 H 0.002328 -0.041260 0.002267 -0.000154 11 C 0.399978 -0.078349 0.001954 0.000533 12 H -0.021818 0.002631 0.000056 -0.000064 13 H 0.472004 -0.001964 0.002358 0.000080 14 C -0.001964 5.458653 0.391223 0.387702 15 H 0.002358 0.391223 0.501007 -0.023223 16 H 0.000080 0.387702 -0.023223 0.503809 Mulliken charges: 1 1 C -0.190465 2 H 0.218208 3 C -0.418525 4 H 0.209003 5 H 0.202042 6 C -0.457970 7 H 0.213698 8 H 0.224008 9 C -0.190465 10 H 0.218208 11 C -0.418525 12 H 0.209003 13 H 0.202042 14 C -0.457970 15 H 0.213698 16 H 0.224008 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027743 3 C -0.007480 6 C -0.020263 9 C 0.027743 11 C -0.007480 14 C -0.020263 Electronic spatial extent (au): = 735.8180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3806 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3019 YY= -41.7998 ZZ= -38.3910 XY= -0.1592 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5290 YY= -2.9689 ZZ= 0.4399 XY= -0.1592 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2403 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9282 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1569 XYZ= -0.7347 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9660 YYYY= -702.8253 ZZZZ= -250.2974 XXXY= -34.7291 XXXZ= 0.0000 YYYX= -40.9901 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.1783 XXZZ= -62.3071 YYZZ= -134.0285 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -14.5277 N-N= 2.187382877214D+02 E-N=-9.757276554447D+02 KE= 2.312793205138D+02 Symmetry A KE= 1.166988399139D+02 Symmetry B KE= 1.145804806000D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RHF|3-21G|C6H10|LH2213|22-Jan-2016 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-1.5113945322,-0.1127570258,0.2569372338|H,-1.53688 61675,-0.2178800957,1.3283182223|C,-2.1359243717,-0.9897542171,-0.4992 372386|H,-2.6779650229,-1.815366017,-0.0791246514|H,-2.1294661333,-0.9 207253019,-1.5715904354|C,-0.7334404884,1.0730189158,-0.2565418548|H,- 0.737765224,1.0776764583,-1.341469923|H,-1.214669114,1.9893495697,0.07 54727031|C,1.5117450669,-0.1079429986,-0.2569425627|H,1.5375704954,-0. 2129368188,-1.3283282312|C,2.1390582087,-0.9829851878,0.4991928856|H,2 .6837192333,-1.80685193,0.0790435586|H,2.1323807597,-0.9140249103,1.57 15491559|C,0.7300275312,1.0753323623,0.2565892932|H,0.7343375238,1.079 9552916,1.3415175681|H,1.2083423329,1.9932021431,-0.0753844105||Versio n=EM64W-G09RevD.01|State=1-A|HF=-231.691667|RMSD=4.712e-009|RMSF=4.740 e-006|Dipole=-0.0002379,0.1497261,0.0000033|Quadrupole=-2.2073528,0.32 7076,1.8802768,-0.0040236,-0.1176943,-0.0002216|PG=C02 [X(C6H10)]||@ IN THE UNIVERSE THE DIFFICULT THINGS ARE DONE AS IF THEY WERE EASY. -- LAO-TSU Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 22 15:04:01 2016.