Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5252. 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 13-Oct-2015 ****************************************** %chk=L:\GaussView\Chair and Boat TS\chair_ts_fcm.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/18=120,19=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 0.75654 -0.33459 -1.33299 H 0.96773 -0.09287 -2.35605 H -0.11726 -0.92654 -1.1342 C 1.57915 0.09944 -0.30198 H 2.44054 0.68935 -0.5609 C 1.36294 -0.17796 1.04129 H 0.51944 -0.76209 1.35869 H 2.02935 0.18133 1.80054 C -0.75654 0.33459 1.33299 H -0.96773 0.09287 2.35605 H 0.11726 0.92654 1.1342 C -1.57915 -0.09944 0.30198 H -2.44054 -0.68935 0.5609 C -1.36294 0.17796 -1.04129 H -0.51944 0.76209 -1.35869 H -2.02935 -0.18133 -1.80054 Add virtual bond connecting atoms C9 and H7 Dist= 3.18D+00. Add virtual bond connecting atoms H11 and C6 Dist= 3.15D+00. Add virtual bond connecting atoms H11 and H7 Dist= 3.31D+00. Add virtual bond connecting atoms C14 and H3 Dist= 3.15D+00. Add virtual bond connecting atoms H15 and C1 Dist= 3.18D+00. The following ModRedundant input section has been read: B 1 14 F B 6 9 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0722 estimate D2E/DX2 ! ! R2 R(1,3) 1.074 estimate D2E/DX2 ! ! R3 R(1,4) 1.3885 estimate D2E/DX2 ! ! R4 R(1,14) 2.2 Frozen ! ! R5 R(1,15) 1.6827 estimate D2E/DX2 ! ! R6 R(3,14) 1.6674 estimate D2E/DX2 ! ! R7 R(4,5) 1.0756 estimate D2E/DX2 ! ! R8 R(4,6) 1.3885 estimate D2E/DX2 ! ! R9 R(6,7) 1.074 estimate D2E/DX2 ! ! R10 R(6,8) 1.0722 estimate D2E/DX2 ! ! R11 R(6,9) 2.2 Frozen ! ! R12 R(6,11) 1.6674 estimate D2E/DX2 ! ! R13 R(7,9) 1.6827 estimate D2E/DX2 ! ! R14 R(7,11) 1.7503 estimate D2E/DX2 ! ! R15 R(9,10) 1.0722 estimate D2E/DX2 ! ! R16 R(9,11) 1.074 estimate D2E/DX2 ! ! R17 R(9,12) 1.3885 estimate D2E/DX2 ! ! R18 R(12,13) 1.0756 estimate D2E/DX2 ! ! R19 R(12,14) 1.3885 estimate D2E/DX2 ! ! R20 R(14,15) 1.074 estimate D2E/DX2 ! ! R21 R(14,16) 1.0722 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.4591 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.4197 estimate D2E/DX2 ! ! A3 A(2,1,15) 89.3046 estimate D2E/DX2 ! ! A4 A(3,1,4) 121.1212 estimate D2E/DX2 ! ! A5 A(3,1,15) 75.2322 estimate D2E/DX2 ! ! A6 A(4,1,15) 104.8835 estimate D2E/DX2 ! ! A7 A(1,3,14) 104.6573 estimate D2E/DX2 ! ! A8 A(1,4,5) 117.8473 estimate D2E/DX2 ! ! A9 A(1,4,6) 124.3054 estimate D2E/DX2 ! ! A10 A(5,4,6) 117.8473 estimate D2E/DX2 ! ! A11 A(4,6,7) 121.1212 estimate D2E/DX2 ! ! A12 A(4,6,8) 121.4197 estimate D2E/DX2 ! ! A13 A(4,6,11) 92.1721 estimate D2E/DX2 ! ! A14 A(7,6,8) 117.4591 estimate D2E/DX2 ! ! A15 A(8,6,11) 101.7061 estimate D2E/DX2 ! ! A16 A(6,7,9) 103.6845 estimate D2E/DX2 ! ! A17 A(7,9,10) 89.3046 estimate D2E/DX2 ! ! A18 A(7,9,12) 104.8835 estimate D2E/DX2 ! ! A19 A(10,9,11) 117.4591 estimate D2E/DX2 ! ! A20 A(10,9,12) 121.4197 estimate D2E/DX2 ! ! A21 A(11,9,12) 121.1212 estimate D2E/DX2 ! ! A22 A(6,11,9) 104.6573 estimate D2E/DX2 ! ! A23 A(9,12,13) 117.8473 estimate D2E/DX2 ! ! A24 A(9,12,14) 124.3054 estimate D2E/DX2 ! ! A25 A(13,12,14) 117.8473 estimate D2E/DX2 ! ! A26 A(3,14,12) 92.1721 estimate D2E/DX2 ! ! A27 A(3,14,15) 75.9396 estimate D2E/DX2 ! ! A28 A(3,14,16) 101.7061 estimate D2E/DX2 ! ! A29 A(12,14,15) 121.1212 estimate D2E/DX2 ! ! A30 A(12,14,16) 121.4197 estimate D2E/DX2 ! ! A31 A(15,14,16) 117.4591 estimate D2E/DX2 ! ! A32 A(1,15,14) 103.6845 estimate D2E/DX2 ! ! D1 D(2,1,3,14) -85.6113 estimate D2E/DX2 ! ! D2 D(4,1,3,14) 94.3887 estimate D2E/DX2 ! ! D3 D(15,1,3,14) -4.3039 estimate D2E/DX2 ! ! D4 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,5) -180.0 estimate D2E/DX2 ! ! D7 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D8 D(15,1,4,5) -98.49 estimate D2E/DX2 ! ! D9 D(15,1,4,6) 81.51 estimate D2E/DX2 ! ! D10 D(2,1,15,14) 125.3543 estimate D2E/DX2 ! ! D11 D(3,1,15,14) 6.6622 estimate D2E/DX2 ! ! D12 D(4,1,15,14) -112.2194 estimate D2E/DX2 ! ! D13 D(1,3,14,12) -114.8495 estimate D2E/DX2 ! ! D14 D(1,3,14,15) 6.7311 estimate D2E/DX2 ! ! D15 D(1,3,14,16) 122.4248 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 0.0 estimate D2E/DX2 ! ! D17 D(1,4,6,8) 180.0 estimate D2E/DX2 ! ! D18 D(1,4,6,11) -74.865 estimate D2E/DX2 ! ! D19 D(5,4,6,7) 180.0 estimate D2E/DX2 ! ! D20 D(5,4,6,8) 0.0 estimate D2E/DX2 ! ! D21 D(5,4,6,11) 105.135 estimate D2E/DX2 ! ! D22 D(4,6,7,9) -79.6683 estimate D2E/DX2 ! ! D23 D(8,6,7,9) 100.3316 estimate D2E/DX2 ! ! D24 D(4,6,11,9) 114.8495 estimate D2E/DX2 ! ! D25 D(8,6,11,9) -122.4248 estimate D2E/DX2 ! ! D26 D(6,7,9,10) -125.3543 estimate D2E/DX2 ! ! D27 D(6,7,9,12) 112.2194 estimate D2E/DX2 ! ! D28 D(10,9,11,6) 85.6113 estimate D2E/DX2 ! ! D29 D(12,9,11,6) -94.3887 estimate D2E/DX2 ! ! D30 D(7,9,12,13) 98.49 estimate D2E/DX2 ! ! D31 D(7,9,12,14) -81.51 estimate D2E/DX2 ! ! D32 D(10,9,12,13) 0.0 estimate D2E/DX2 ! ! D33 D(10,9,12,14) -180.0 estimate D2E/DX2 ! ! D34 D(11,9,12,13) 180.0 estimate D2E/DX2 ! ! D35 D(11,9,12,14) 0.0 estimate D2E/DX2 ! ! D36 D(9,12,14,3) 74.865 estimate D2E/DX2 ! ! D37 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D38 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D39 D(13,12,14,3) -105.135 estimate D2E/DX2 ! ! D40 D(13,12,14,15) -180.0 estimate D2E/DX2 ! ! D41 D(13,12,14,16) 0.0 estimate D2E/DX2 ! ! D42 D(3,14,15,1) -4.2719 estimate D2E/DX2 ! ! D43 D(12,14,15,1) 79.6683 estimate D2E/DX2 ! ! D44 D(16,14,15,1) -100.3316 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756535 -0.334591 -1.332994 2 1 0 0.967727 -0.092872 -2.356047 3 1 0 -0.117260 -0.926541 -1.134203 4 6 0 1.579154 0.099439 -0.301983 5 1 0 2.440535 0.689348 -0.560902 6 6 0 1.362944 -0.177962 1.041285 7 1 0 0.519444 -0.762087 1.358688 8 1 0 2.029352 0.181334 1.800544 9 6 0 -0.756535 0.334591 1.332994 10 1 0 -0.967727 0.092872 2.356047 11 1 0 0.117260 0.926541 1.134203 12 6 0 -1.579154 -0.099439 0.301983 13 1 0 -2.440535 -0.689348 0.560902 14 6 0 -1.362944 0.177962 -1.041285 15 1 0 -0.519444 0.762087 -1.358688 16 1 0 -2.029352 -0.181334 -1.800544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072226 0.000000 3 H 1.073983 1.834422 0.000000 4 C 1.388549 2.151745 2.150126 0.000000 5 H 2.116704 2.450220 3.079300 1.075644 0.000000 6 C 2.455497 3.421302 2.735712 1.388549 2.116704 7 H 2.735712 3.801062 2.578166 2.150126 3.079300 8 H 3.421302 4.298778 3.801062 2.151745 2.450220 9 C 3.137624 4.094488 2.843622 2.860750 3.732822 10 H 4.094488 5.097482 3.734212 3.681273 4.525553 11 H 2.843622 3.734212 2.938464 2.209946 2.885697 12 C 2.860750 3.681273 2.209946 3.221682 4.186246 13 H 3.732822 4.525553 2.885697 4.186246 5.194622 14 C 2.200000 2.689606 1.667420 3.034580 3.867653 15 H 1.682702 1.984277 1.750317 2.441278 3.066468 16 H 2.829003 3.049409 2.157647 3.917376 4.719607 6 7 8 9 10 6 C 0.000000 7 H 1.073983 0.000000 8 H 1.072226 1.834422 0.000000 9 C 2.200000 1.682702 2.829003 0.000000 10 H 2.689606 1.984277 3.049409 1.072226 0.000000 11 H 1.667420 1.750317 2.157647 1.073983 1.834422 12 C 3.034580 2.441278 3.917376 1.388549 2.151745 13 H 3.867653 3.066468 4.719607 2.116704 2.450220 14 C 3.448804 3.191700 4.425345 2.455497 3.421302 15 H 3.191700 3.284285 4.100534 2.735712 3.801062 16 H 4.425345 4.100534 5.438055 3.421302 4.298778 11 12 13 14 15 11 H 0.000000 12 C 2.150126 0.000000 13 H 3.079300 1.075644 0.000000 14 C 2.735712 1.388549 2.116704 0.000000 15 H 2.578166 2.150126 3.079300 1.073983 0.000000 16 H 3.801062 2.151745 2.450220 1.072226 1.834422 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756535 -0.334591 -1.332994 2 1 0 0.967727 -0.092872 -2.356047 3 1 0 -0.117260 -0.926541 -1.134203 4 6 0 1.579154 0.099439 -0.301983 5 1 0 2.440535 0.689348 -0.560902 6 6 0 1.362944 -0.177962 1.041285 7 1 0 0.519444 -0.762087 1.358688 8 1 0 2.029352 0.181334 1.800544 9 6 0 -0.756535 0.334591 1.332994 10 1 0 -0.967727 0.092872 2.356047 11 1 0 0.117260 0.926541 1.134203 12 6 0 -1.579154 -0.099439 0.301983 13 1 0 -2.440535 -0.689348 0.560902 14 6 0 -1.362944 0.177962 -1.041285 15 1 0 -0.519444 0.762087 -1.358688 16 1 0 -2.029352 -0.181334 -1.800544 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9073108 3.4108148 2.1321908 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1602262143 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= 6.66D-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 (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.436009177 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 1.9999 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17846 -11.17841 -11.17250 -11.17248 -11.17050 Alpha occ. eigenvalues -- -11.17041 -1.11773 -1.04638 -0.99263 -0.87914 Alpha occ. eigenvalues -- -0.81706 -0.72297 -0.67587 -0.65441 -0.62903 Alpha occ. eigenvalues -- -0.59214 -0.56039 -0.53918 -0.53796 -0.52326 Alpha occ. eigenvalues -- -0.41987 -0.32858 -0.23087 Alpha virt. eigenvalues -- 0.08098 0.17826 0.27477 0.28206 0.29833 Alpha virt. eigenvalues -- 0.33839 0.33888 0.35174 0.35463 0.38214 Alpha virt. eigenvalues -- 0.38899 0.39630 0.40093 0.50323 0.54337 Alpha virt. eigenvalues -- 0.56183 0.63106 0.81725 0.89790 0.91556 Alpha virt. eigenvalues -- 0.94166 0.99897 1.02457 1.05238 1.05266 Alpha virt. eigenvalues -- 1.06756 1.07139 1.14582 1.16930 1.20155 Alpha virt. eigenvalues -- 1.22662 1.23211 1.28040 1.30313 1.33806 Alpha virt. eigenvalues -- 1.34135 1.35546 1.39300 1.42193 1.43586 Alpha virt. eigenvalues -- 1.45243 1.60197 1.62143 1.65778 1.69902 Alpha virt. eigenvalues -- 1.80817 1.86193 2.01202 2.06986 2.11478 Alpha virt. eigenvalues -- 2.28734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.567541 0.389125 0.402295 0.421549 -0.037701 -0.100386 2 H 0.389125 0.443548 -0.016894 -0.043790 -0.001490 0.002213 3 H 0.402295 -0.016894 0.436866 -0.045979 0.001624 0.002369 4 C 0.421549 -0.043790 -0.045979 5.279929 0.408389 0.417783 5 H -0.037701 -0.001490 0.001624 0.408389 0.438608 -0.037831 6 C -0.100386 0.002213 0.002369 0.417783 -0.037831 5.557516 7 H 0.002925 -0.000019 0.001332 -0.044812 0.001611 0.399026 8 H 0.002222 -0.000031 -0.000011 -0.045011 -0.001552 0.387375 9 C -0.008570 0.000095 -0.000203 -0.040120 -0.000069 -0.017996 10 H 0.000095 -0.000001 -0.000008 0.001245 -0.000006 -0.005819 11 H -0.000203 -0.000008 0.000027 -0.023957 -0.000298 -0.042987 12 C -0.040120 0.001245 -0.023957 0.005057 -0.000107 -0.021989 13 H -0.000069 -0.000006 -0.000298 -0.000107 0.000000 -0.000117 14 C -0.017996 -0.005819 -0.042987 -0.021989 -0.000117 -0.002582 15 H -0.043382 -0.000792 -0.033412 -0.012416 -0.000271 -0.000108 16 H -0.001265 -0.000045 0.000871 0.000552 -0.000001 0.000017 7 8 9 10 11 12 1 C 0.002925 0.002222 -0.008570 0.000095 -0.000203 -0.040120 2 H -0.000019 -0.000031 0.000095 -0.000001 -0.000008 0.001245 3 H 0.001332 -0.000011 -0.000203 -0.000008 0.000027 -0.023957 4 C -0.044812 -0.045011 -0.040120 0.001245 -0.023957 0.005057 5 H 0.001611 -0.001552 -0.000069 -0.000006 -0.000298 -0.000107 6 C 0.399026 0.387375 -0.017996 -0.005819 -0.042987 -0.021989 7 H 0.436122 -0.017072 -0.043382 -0.000792 -0.033412 -0.012416 8 H -0.017072 0.436697 -0.001265 -0.000045 0.000871 0.000552 9 C -0.043382 -0.001265 5.567541 0.389125 0.402295 0.421549 10 H -0.000792 -0.000045 0.389125 0.443548 -0.016894 -0.043790 11 H -0.033412 0.000871 0.402295 -0.016894 0.436866 -0.045979 12 C -0.012416 0.000552 0.421549 -0.043790 -0.045979 5.279929 13 H -0.000271 -0.000001 -0.037701 -0.001490 0.001624 0.408389 14 C -0.000108 0.000017 -0.100386 0.002213 0.002369 0.417783 15 H -0.000098 0.000000 0.002925 -0.000019 0.001332 -0.044812 16 H 0.000000 0.000000 0.002222 -0.000031 -0.000011 -0.045011 13 14 15 16 1 C -0.000069 -0.017996 -0.043382 -0.001265 2 H -0.000006 -0.005819 -0.000792 -0.000045 3 H -0.000298 -0.042987 -0.033412 0.000871 4 C -0.000107 -0.021989 -0.012416 0.000552 5 H 0.000000 -0.000117 -0.000271 -0.000001 6 C -0.000117 -0.002582 -0.000108 0.000017 7 H -0.000271 -0.000108 -0.000098 0.000000 8 H -0.000001 0.000017 0.000000 0.000000 9 C -0.037701 -0.100386 0.002925 0.002222 10 H -0.001490 0.002213 -0.000019 -0.000031 11 H 0.001624 0.002369 0.001332 -0.000011 12 C 0.408389 0.417783 -0.044812 -0.045011 13 H 0.438608 -0.037831 0.001611 -0.001552 14 C -0.037831 5.557516 0.399026 0.387375 15 H 0.001611 0.399026 0.436122 -0.017072 16 H -0.001552 0.387375 -0.017072 0.436697 Mulliken charges: 1 1 C -0.536060 2 H 0.232670 3 H 0.318365 4 C -0.256323 5 H 0.229210 6 C -0.536482 7 H 0.311367 8 H 0.237254 9 C -0.536060 10 H 0.232670 11 H 0.318365 12 C -0.256323 13 H 0.229210 14 C -0.536482 15 H 0.311367 16 H 0.237254 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014974 4 C -0.027113 6 C 0.012139 9 C 0.014974 12 C -0.027113 14 C 0.012139 Electronic spatial extent (au): = 614.4875 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3494 YY= -43.7073 ZZ= -34.7675 XY= 5.9908 XZ= 1.3445 YZ= -0.9208 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7413 YY= -4.0992 ZZ= 4.8406 XY= 5.9908 XZ= 1.3445 YZ= -0.9208 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.0827 YYYY= -74.6906 ZZZZ= -300.4255 XXXY= 32.5105 XXXZ= 4.6253 YYYX= 11.6460 YYYZ= -10.7813 ZZZX= 0.1211 ZZZY= -11.2387 XXYY= -95.3413 XXZZ= -120.3892 YYZZ= -73.6224 XXYZ= -3.1509 YYXZ= 0.0531 ZZXY= 10.2527 N-N= 2.281602262143D+02 E-N=-9.940255192608D+02 KE= 2.314535217529D+02 Symmetry AG KE= 1.144496139666D+02 Symmetry AU KE= 1.170039077862D+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 0.034348413 -0.029389394 0.006506123 2 1 -0.000583146 0.000224485 -0.000085743 3 1 0.040385810 -0.041711478 -0.011297882 4 6 0.001824996 -0.016300510 -0.003865902 5 1 -0.002772934 0.003212529 0.000480318 6 6 0.023237791 -0.030826873 -0.020591464 7 1 0.037374819 -0.041042131 -0.002008820 8 1 -0.005541596 0.006972697 0.001805210 9 6 -0.034348413 0.029389394 -0.006506123 10 1 0.000583146 -0.000224485 0.000085743 11 1 -0.040385810 0.041711478 0.011297882 12 6 -0.001824996 0.016300510 0.003865902 13 1 0.002772934 -0.003212529 -0.000480318 14 6 -0.023237791 0.030826873 0.020591464 15 1 -0.037374819 0.041042131 0.002008820 16 1 0.005541596 -0.006972697 -0.001805210 ------------------------------------------------------------------- Cartesian Forces: Max 0.041711478 RMS 0.021378784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042454099 RMS 0.009608588 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01686 0.02240 0.02240 0.02512 0.02667 Eigenvalues --- 0.03311 0.03503 0.03832 0.04276 0.04434 Eigenvalues --- 0.04690 0.05672 0.06030 0.07260 0.08505 Eigenvalues --- 0.08913 0.10839 0.11179 0.11293 0.12033 Eigenvalues --- 0.12375 0.13441 0.14478 0.16000 0.16000 Eigenvalues --- 0.17090 0.28781 0.30138 0.30351 0.33197 Eigenvalues --- 0.36526 0.36526 0.36950 0.36950 0.36950 Eigenvalues --- 0.36950 0.42450 0.44771 0.47572 0.47572 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.85757621D-02 EMin= 1.68594411D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.578 Iteration 1 RMS(Cart)= 0.02724381 RMS(Int)= 0.00070848 Iteration 2 RMS(Cart)= 0.00063850 RMS(Int)= 0.00028912 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00028912 Iteration 1 RMS(Cart)= 0.00001693 RMS(Int)= 0.00002057 Iteration 2 RMS(Cart)= 0.00000896 RMS(Int)= 0.00002296 Iteration 3 RMS(Cart)= 0.00000481 RMS(Int)= 0.00002590 Iteration 4 RMS(Cart)= 0.00000262 RMS(Int)= 0.00002785 Iteration 5 RMS(Cart)= 0.00000145 RMS(Int)= 0.00002900 Iteration 6 RMS(Cart)= 0.00000081 RMS(Int)= 0.00002967 ClnCor: largest displacement from symmetrization is 1.98D-02 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02621 0.00002 0.00000 0.00002 0.00002 2.02624 R2 2.02953 -0.01099 0.00000 -0.03346 -0.03326 1.99628 R3 2.62398 -0.01383 0.00000 -0.01560 -0.01558 2.60840 R4 4.15740 0.01761 0.00000 0.00000 0.00013 4.15753 R5 3.17985 0.03986 0.00000 0.10885 0.09236 3.27221 R6 3.15097 0.04245 0.00000 0.11581 0.11308 3.26405 R7 2.03267 -0.00057 0.00000 -0.00080 -0.00080 2.03187 R8 2.62398 -0.00686 0.00000 -0.00735 -0.00736 2.61661 R9 2.02953 -0.01049 0.00000 -0.02715 -0.02713 2.00240 R10 2.02621 0.00017 0.00000 0.00024 0.00024 2.02645 R11 4.15740 0.01596 0.00000 0.00000 0.00013 4.15753 R12 3.15097 0.03348 0.00000 0.09794 0.11308 3.26405 R13 3.17985 0.03027 0.00000 0.08924 0.09236 3.27221 R14 3.30762 0.02442 0.00000 0.14010 0.15822 3.46584 R15 2.02621 0.00002 0.00000 0.00002 0.00002 2.02624 R16 2.02953 -0.01596 0.00000 -0.03482 -0.03326 1.99628 R17 2.62398 -0.01459 0.00000 -0.01574 -0.01558 2.60840 R18 2.03267 -0.00057 0.00000 -0.00080 -0.00080 2.03187 R19 2.62398 -0.00625 0.00000 -0.00711 -0.00736 2.61661 R20 2.02953 -0.00597 0.00000 -0.02610 -0.02713 2.00240 R21 2.02621 0.00017 0.00000 0.00024 0.00024 2.02645 A1 2.05005 0.00030 0.00000 0.00156 0.00094 2.05098 A2 2.11917 0.00129 0.00000 0.00321 0.00301 2.12218 A3 1.55866 0.00013 0.00000 -0.00094 -0.00029 1.55837 A4 2.11396 -0.00159 0.00000 -0.00477 -0.00405 2.10992 A5 1.31305 0.00956 0.00000 0.05431 0.05111 1.36416 A6 1.83056 -0.00857 0.00000 -0.03851 -0.03610 1.79446 A7 1.82661 -0.00829 0.00000 -0.05331 -0.05136 1.77525 A8 2.05682 0.00063 0.00000 0.00086 0.00077 2.05759 A9 2.16954 -0.00130 0.00000 -0.00181 -0.00186 2.16767 A10 2.05682 0.00066 0.00000 0.00095 0.00086 2.05768 A11 2.11396 0.00424 0.00000 0.01311 0.01240 2.12636 A12 2.11917 -0.00097 0.00000 -0.00519 -0.00510 2.11407 A13 1.60871 0.00742 0.00000 0.02670 0.02423 1.63293 A14 2.05005 -0.00327 0.00000 -0.00791 -0.00752 2.04253 A15 1.77511 -0.00810 0.00000 -0.04426 -0.04479 1.73032 A16 1.80964 -0.00243 0.00000 -0.04004 -0.04159 1.76804 A17 1.55866 0.00094 0.00000 -0.00012 -0.00029 1.55837 A18 1.83056 -0.00559 0.00000 -0.03438 -0.03610 1.79446 A19 2.05005 -0.00068 0.00000 0.00106 0.00094 2.05098 A20 2.11917 0.00170 0.00000 0.00380 0.00301 2.12218 A21 2.11396 -0.00103 0.00000 -0.00486 -0.00405 2.10992 A22 1.82661 -0.00181 0.00000 -0.04210 -0.05136 1.77525 A23 2.05682 0.00061 0.00000 0.00070 0.00077 2.05759 A24 2.16954 -0.00125 0.00000 -0.00149 -0.00186 2.16767 A25 2.05682 0.00064 0.00000 0.00079 0.00086 2.05768 A26 1.60871 0.00426 0.00000 0.02236 0.02423 1.63293 A27 1.32540 0.00759 0.00000 0.05047 0.04114 1.36654 A28 1.77511 -0.00888 0.00000 -0.04502 -0.04479 1.73032 A29 2.11396 0.00514 0.00000 0.01482 0.01240 2.12636 A30 2.11917 -0.00182 0.00000 -0.00633 -0.00510 2.11407 A31 2.05005 -0.00332 0.00000 -0.00850 -0.00752 2.04253 A32 1.80964 -0.00894 0.00000 -0.05195 -0.04159 1.76804 D1 -1.49420 -0.00512 0.00000 -0.02887 -0.02863 -1.52283 D2 1.64739 -0.00406 0.00000 -0.01345 -0.01332 1.63408 D3 -0.07512 0.00033 0.00000 0.00022 -0.00073 -0.07585 D4 0.00000 -0.00141 0.00000 -0.00095 -0.00091 -0.00091 D5 3.14159 -0.00444 0.00000 -0.02475 -0.02468 3.11691 D6 -3.14159 -0.00252 0.00000 -0.01698 -0.01686 3.12473 D7 0.00000 -0.00555 0.00000 -0.04078 -0.04063 -0.04063 D8 -1.71897 0.00360 0.00000 0.02437 0.02200 -1.69698 D9 1.42262 0.00057 0.00000 0.00056 -0.00178 1.42084 D10 2.18785 0.00017 0.00000 -0.00106 0.00114 2.18899 D11 0.11628 0.00140 0.00000 0.00561 0.00738 0.12365 D12 -1.95860 0.00023 0.00000 -0.00394 -0.00093 -1.95953 D13 -2.00450 -0.00196 0.00000 0.00162 0.00299 -2.00151 D14 0.11748 0.00138 0.00000 0.00541 0.00661 0.12408 D15 2.13672 0.00035 0.00000 0.01015 0.01011 2.14683 D16 0.00000 0.00203 0.00000 0.03297 0.03312 0.03312 D17 3.14159 0.00209 0.00000 0.00974 0.00968 -3.13191 D18 -1.30664 -0.00297 0.00000 -0.02680 -0.02908 -1.33572 D19 3.14159 -0.00100 0.00000 0.00916 0.00935 -3.13224 D20 0.00000 -0.00093 0.00000 -0.01407 -0.01409 -0.01409 D21 1.83495 -0.00600 0.00000 -0.05060 -0.05285 1.78210 D22 -1.39047 -0.00765 0.00000 -0.05065 -0.05087 -1.44135 D23 1.75112 -0.00772 0.00000 -0.02831 -0.02835 1.72277 D24 2.00450 -0.00056 0.00000 -0.00582 -0.00299 2.00151 D25 -2.13672 -0.00101 0.00000 -0.01187 -0.01011 -2.14683 D26 -2.18785 -0.00138 0.00000 -0.00256 -0.00114 -2.18899 D27 1.95860 -0.00259 0.00000 -0.00118 0.00093 1.95953 D28 1.49420 0.00380 0.00000 0.02567 0.02863 1.52283 D29 -1.64739 0.00530 0.00000 0.01708 0.01332 -1.63408 D30 1.71897 -0.00096 0.00000 -0.02089 -0.02200 1.69698 D31 -1.42262 0.00208 0.00000 0.00287 0.00178 -1.42084 D32 0.00000 0.00094 0.00000 0.00048 0.00091 0.00091 D33 -3.14159 0.00399 0.00000 0.02425 0.02468 -3.11691 D34 3.14159 -0.00062 0.00000 0.00941 0.01686 -3.12473 D35 0.00000 0.00243 0.00000 0.03318 0.04063 0.04063 D36 1.30664 0.00564 0.00000 0.03044 0.02908 1.33572 D37 0.00000 -0.00526 0.00000 -0.04076 -0.03312 -0.03312 D38 3.14159 -0.00255 0.00000 -0.01003 -0.00968 3.13191 D39 -1.83495 0.00869 0.00000 0.05421 0.05285 -1.78210 D40 -3.14159 -0.00222 0.00000 -0.01699 -0.00935 3.13224 D41 0.00000 0.00049 0.00000 0.01374 0.01409 0.01409 D42 -0.07456 0.00047 0.00000 0.00027 -0.00091 -0.07547 D43 1.39047 0.00881 0.00000 0.05462 0.05087 1.44135 D44 -1.75112 0.00621 0.00000 0.02507 0.02835 -1.72277 Item Value Threshold Converged? Maximum Force 0.034343 0.000450 NO RMS Force 0.009081 0.000300 NO Maximum Displacement 0.089204 0.001800 NO RMS Displacement 0.027658 0.001200 NO Predicted change in Energy=-2.274689D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764262 -0.358035 -1.345566 2 1 0 0.968456 -0.103120 -2.366849 3 1 0 -0.072539 -0.973745 -1.154218 4 6 0 1.570409 0.082325 -0.315297 5 1 0 2.418465 0.693778 -0.566341 6 6 0 1.341773 -0.190388 1.022842 7 1 0 0.529591 -0.792735 1.339609 8 1 0 1.996508 0.184738 1.784773 9 6 0 -0.764262 0.358035 1.345566 10 1 0 -0.968456 0.103120 2.366849 11 1 0 0.072539 0.973745 1.154218 12 6 0 -1.570409 -0.082325 0.315297 13 1 0 -2.418465 -0.693778 0.566341 14 6 0 -1.341773 0.190388 -1.022842 15 1 0 -0.529591 0.792735 -1.339609 16 1 0 -1.996508 -0.184738 -1.784773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072238 0.000000 3 H 1.056385 1.819926 0.000000 4 C 1.380305 2.146066 2.125641 0.000000 5 H 2.109476 2.445281 3.054723 1.075219 0.000000 6 C 2.443559 3.411303 2.711738 1.384653 2.113413 7 H 2.730238 3.795524 2.571867 2.141902 3.067606 8 H 3.407647 4.286691 3.776335 2.145307 2.442316 9 C 3.176686 4.122742 2.915655 2.878397 3.727983 10 H 4.122742 5.118795 3.789488 3.693261 4.519260 11 H 2.915655 3.789488 3.023682 2.279851 2.922683 12 C 2.878397 3.693261 2.279851 3.207724 4.158212 13 H 3.727983 4.519260 2.922683 4.158212 5.157922 14 C 2.200069 2.688803 1.727259 2.998850 3.821149 15 H 1.731577 2.025320 1.834044 2.442108 3.049388 16 H 2.800854 3.022662 2.172967 3.866985 4.663512 6 7 8 9 10 6 C 0.000000 7 H 1.059624 0.000000 8 H 1.072350 1.818095 0.000000 9 C 2.200069 1.731577 2.800854 0.000000 10 H 2.688803 2.025320 3.022662 1.072238 0.000000 11 H 1.727259 1.834044 2.172967 1.056385 1.819926 12 C 2.998850 2.442108 3.866985 1.380305 2.146066 13 H 3.821149 3.049388 4.663512 2.109476 2.445281 14 C 3.395767 3.170127 4.361978 2.443559 3.411303 15 H 3.170127 3.288432 4.063569 2.730238 3.795524 16 H 4.361978 4.063569 5.368644 3.407647 4.286691 11 12 13 14 15 11 H 0.000000 12 C 2.125641 0.000000 13 H 3.054723 1.075219 0.000000 14 C 2.711738 1.384653 2.113413 0.000000 15 H 2.571867 2.141902 3.067606 1.059624 0.000000 16 H 3.776335 2.145307 2.442316 1.072350 1.818095 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764262 -0.358035 -1.345566 2 1 0 0.968456 -0.103120 -2.366849 3 1 0 -0.072539 -0.973745 -1.154218 4 6 0 1.570409 0.082325 -0.315297 5 1 0 2.418465 0.693778 -0.566341 6 6 0 1.341773 -0.190388 1.022842 7 1 0 0.529591 -0.792735 1.339609 8 1 0 1.996508 0.184738 1.784773 9 6 0 -0.764262 0.358035 1.345566 10 1 0 -0.968456 0.103120 2.366849 11 1 0 0.072539 0.973745 1.154218 12 6 0 -1.570409 -0.082325 0.315297 13 1 0 -2.418465 -0.693778 0.566341 14 6 0 -1.341773 0.190388 -1.022842 15 1 0 -0.529591 0.792735 -1.339609 16 1 0 -1.996508 -0.184738 -1.784773 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8831276 3.4449099 2.1493914 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5654808320 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.46D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_fcm.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.001789 -0.000881 0.003468 Ang= 0.46 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -231.461450604 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 1.9996 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 0.031984460 -0.021600008 0.000954312 2 1 -0.000280047 0.000163080 0.000006718 3 1 0.026140015 -0.043252130 -0.008730293 4 6 0.004760879 -0.011752995 -0.000539810 5 1 -0.002045842 0.002996811 0.000622291 6 6 0.025522817 -0.022936578 -0.017069737 7 1 0.027462316 -0.041500708 -0.000062817 8 1 -0.004546915 0.005911675 0.001403359 9 6 -0.031984460 0.021600008 -0.000954312 10 1 0.000280047 -0.000163080 -0.000006718 11 1 -0.026140015 0.043252130 0.008730293 12 6 -0.004760879 0.011752995 0.000539810 13 1 0.002045842 -0.002996811 -0.000622291 14 6 -0.025522817 0.022936578 0.017069737 15 1 -0.027462316 0.041500708 0.000062817 16 1 0.004546915 -0.005911675 -0.001403359 ------------------------------------------------------------------- Cartesian Forces: Max 0.043252130 RMS 0.018594859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035340630 RMS 0.007859128 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.54D-02 DEPred=-2.27D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.45D-01 DXNew= 5.0454D-01 1.0337D+00 Trust test= 1.12D+00 RLast= 3.45D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.612 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05214132 RMS(Int)= 0.00932279 Iteration 2 RMS(Cart)= 0.00617091 RMS(Int)= 0.00159688 Iteration 3 RMS(Cart)= 0.00003319 RMS(Int)= 0.00159654 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00159654 Iteration 1 RMS(Cart)= 0.00001136 RMS(Int)= 0.00001213 Iteration 2 RMS(Cart)= 0.00000572 RMS(Int)= 0.00001356 Iteration 3 RMS(Cart)= 0.00000290 RMS(Int)= 0.00001519 Iteration 4 RMS(Cart)= 0.00000148 RMS(Int)= 0.00001619 Iteration 5 RMS(Cart)= 0.00000077 RMS(Int)= 0.00001675 ClnCor: largest displacement from symmetrization is 9.44D-04 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02624 -0.00002 0.00005 0.00000 0.00005 2.02629 R2 1.99628 0.00026 -0.06651 0.00000 -0.06595 1.93033 R3 2.60840 -0.00494 -0.03116 0.00000 -0.03118 2.57722 R4 4.15753 0.01787 0.00026 0.00000 -0.00008 4.15745 R5 3.27221 0.03423 0.18472 0.00000 0.18443 3.45664 R6 3.26405 0.03534 0.22615 0.00000 0.22653 3.49058 R7 2.03187 -0.00005 -0.00160 0.00000 -0.00160 2.03027 R8 2.61661 -0.00468 -0.01473 0.00000 -0.01473 2.60188 R9 2.00240 -0.00309 -0.05427 0.00000 -0.05423 1.94817 R10 2.02645 0.00029 0.00047 0.00000 0.00047 2.02692 R11 4.15753 0.01609 0.00026 0.00000 -0.00008 4.15745 R12 3.26405 0.02621 0.22615 0.00000 0.22653 3.49058 R13 3.27221 0.02481 0.18472 0.00000 0.18443 3.45664 R14 3.46584 0.02401 0.31644 0.00000 0.31518 3.78102 R15 2.02624 -0.00002 0.00005 0.00000 0.00005 2.02629 R16 1.99628 -0.00465 -0.06651 0.00000 -0.06595 1.93033 R17 2.60840 -0.00567 -0.03116 0.00000 -0.03118 2.57722 R18 2.03187 -0.00005 -0.00160 0.00000 -0.00160 2.03027 R19 2.61661 -0.00403 -0.01473 0.00000 -0.01473 2.60188 R20 2.00240 0.00154 -0.05427 0.00000 -0.05423 1.94817 R21 2.02645 0.00029 0.00047 0.00000 0.00047 2.02692 A1 2.05098 -0.00001 0.00187 0.00000 -0.00136 2.04962 A2 2.12218 0.00029 0.00601 0.00000 0.00505 2.12723 A3 1.55837 -0.00054 -0.00057 0.00000 -0.00082 1.55755 A4 2.10992 -0.00030 -0.00809 0.00000 -0.00452 2.10539 A5 1.36416 0.00902 0.10222 0.00000 0.10316 1.46732 A6 1.79446 -0.00657 -0.07219 0.00000 -0.07250 1.72196 A7 1.77525 -0.00879 -0.10273 0.00000 -0.10231 1.67294 A8 2.05759 0.00070 0.00154 0.00000 0.00079 2.05838 A9 2.16767 -0.00071 -0.00373 0.00000 -0.00370 2.16398 A10 2.05768 -0.00004 0.00172 0.00000 0.00105 2.05873 A11 2.12636 0.00225 0.02479 0.00000 0.02068 2.14704 A12 2.11407 -0.00009 -0.01020 0.00000 -0.01004 2.10403 A13 1.63293 0.00492 0.04846 0.00000 0.04810 1.68103 A14 2.04253 -0.00216 -0.01503 0.00000 -0.01246 2.03007 A15 1.73032 -0.00691 -0.08958 0.00000 -0.08923 1.64109 A16 1.76804 -0.00246 -0.08319 0.00000 -0.08260 1.68544 A17 1.55837 0.00021 -0.00057 0.00000 -0.00082 1.55755 A18 1.79446 -0.00370 -0.07219 0.00000 -0.07250 1.72196 A19 2.05098 -0.00085 0.00187 0.00000 -0.00136 2.04962 A20 2.12218 0.00077 0.00601 0.00000 0.00505 2.12723 A21 2.10992 0.00008 -0.00809 0.00000 -0.00452 2.10539 A22 1.77525 -0.00265 -0.10273 0.00000 -0.10231 1.67294 A23 2.05759 0.00066 0.00154 0.00000 0.00079 2.05838 A24 2.16767 -0.00065 -0.00373 0.00000 -0.00370 2.16398 A25 2.05768 -0.00005 0.00172 0.00000 0.00105 2.05873 A26 1.63293 0.00187 0.04846 0.00000 0.04810 1.68103 A27 1.36654 0.00827 0.08228 0.00000 0.08017 1.44670 A28 1.73032 -0.00760 -0.08958 0.00000 -0.08923 1.64109 A29 2.12636 0.00291 0.02479 0.00000 0.02068 2.14704 A30 2.11407 -0.00087 -0.01020 0.00000 -0.01004 2.10403 A31 2.04253 -0.00209 -0.01503 0.00000 -0.01246 2.03007 A32 1.76804 -0.00859 -0.08319 0.00000 -0.08260 1.68544 D1 -1.52283 -0.00426 -0.05727 0.00000 -0.05687 -1.57971 D2 1.63408 -0.00239 -0.02663 0.00000 -0.02644 1.60763 D3 -0.07585 0.00009 -0.00146 0.00000 -0.00203 -0.07788 D4 -0.00091 -0.00086 -0.00182 0.00000 -0.00157 -0.00248 D5 3.11691 -0.00327 -0.04937 0.00000 -0.04890 3.06801 D6 3.12473 -0.00280 -0.03372 0.00000 -0.03344 3.09129 D7 -0.04063 -0.00522 -0.08127 0.00000 -0.08077 -0.12140 D8 -1.69698 0.00397 0.04399 0.00000 0.04465 -1.65233 D9 1.42084 0.00156 -0.00355 0.00000 -0.00268 1.41816 D10 2.18899 0.00009 0.00229 0.00000 0.00506 2.19405 D11 0.12365 0.00112 0.01475 0.00000 0.01639 0.14004 D12 -1.95953 -0.00060 -0.00185 0.00000 0.00248 -1.95704 D13 -2.00151 -0.00105 0.00598 0.00000 0.00069 -2.00082 D14 0.12408 0.00108 0.01321 0.00000 0.01472 0.13881 D15 2.14683 0.00075 0.02023 0.00000 0.01733 2.16416 D16 0.03312 0.00209 0.06624 0.00000 0.06704 0.10016 D17 -3.13191 0.00197 0.01937 0.00000 0.01922 -3.11269 D18 -1.33572 -0.00312 -0.05815 0.00000 -0.05825 -1.39397 D19 -3.13224 -0.00032 0.01870 0.00000 0.01970 -3.11254 D20 -0.01409 -0.00043 -0.02818 0.00000 -0.02813 -0.04222 D21 1.78210 -0.00553 -0.10570 0.00000 -0.10559 1.67651 D22 -1.44135 -0.00581 -0.10175 0.00000 -0.10318 -1.54453 D23 1.72277 -0.00573 -0.05670 0.00000 -0.05724 1.66552 D24 2.00151 -0.00135 -0.00598 0.00000 -0.00069 2.00082 D25 -2.14683 -0.00152 -0.02023 0.00000 -0.01733 -2.16416 D26 -2.18899 -0.00127 -0.00229 0.00000 -0.00506 -2.19405 D27 1.95953 -0.00165 0.00185 0.00000 -0.00248 1.95704 D28 1.52283 0.00290 0.05727 0.00000 0.05687 1.57971 D29 -1.63408 0.00353 0.02663 0.00000 0.02644 -1.60763 D30 1.69698 -0.00152 -0.04399 0.00000 -0.04465 1.65233 D31 -1.42084 0.00091 0.00355 0.00000 0.00268 -1.41816 D32 0.00091 0.00039 0.00182 0.00000 0.00157 0.00248 D33 -3.11691 0.00281 0.04937 0.00000 0.04890 -3.06801 D34 -3.12473 -0.00026 0.03372 0.00000 0.03344 -3.09129 D35 0.04063 0.00217 0.08127 0.00000 0.08077 0.12140 D36 1.33572 0.00556 0.05815 0.00000 0.05825 1.39397 D37 -0.03312 -0.00517 -0.06624 0.00000 -0.06704 -0.10016 D38 3.13191 -0.00244 -0.01937 0.00000 -0.01922 3.11269 D39 -1.78210 0.00798 0.10570 0.00000 0.10559 -1.67651 D40 3.13224 -0.00275 -0.01870 0.00000 -0.01970 3.11254 D41 0.01409 -0.00002 0.02818 0.00000 0.02813 0.04222 D42 -0.07547 0.00012 -0.00182 0.00000 -0.00198 -0.07745 D43 1.44135 0.00690 0.10175 0.00000 0.10318 1.54453 D44 -1.72277 0.00429 0.05670 0.00000 0.05724 -1.66552 Item Value Threshold Converged? Maximum Force 0.027071 0.000450 NO RMS Force 0.007140 0.000300 NO Maximum Displacement 0.168584 0.001800 NO RMS Displacement 0.056561 0.001200 NO Predicted change in Energy=-3.561462D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.778456 -0.402273 -1.372439 2 1 0 0.969070 -0.118542 -2.388762 3 1 0 0.016672 -1.061312 -1.202760 4 6 0 1.550002 0.048193 -0.342017 5 1 0 2.368878 0.703362 -0.575394 6 6 0 1.295725 -0.220014 0.984311 7 1 0 0.546566 -0.856382 1.295130 8 1 0 1.924968 0.184865 1.752814 9 6 0 -0.778456 0.402273 1.372439 10 1 0 -0.969070 0.118542 2.388762 11 1 0 -0.016672 1.061312 1.202760 12 6 0 -1.550002 -0.048193 0.342017 13 1 0 -2.368878 -0.703362 0.575394 14 6 0 -1.295725 0.220014 -0.984311 15 1 0 -0.546566 0.856382 -1.295130 16 1 0 -1.924968 -0.184865 -1.752814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072264 0.000000 3 H 1.021488 1.789547 0.000000 4 C 1.363808 2.134116 2.079178 0.000000 5 H 2.094553 2.433781 3.006748 1.074370 0.000000 6 C 2.419722 3.390372 2.669652 1.376858 2.106410 7 H 2.715863 3.780738 2.561687 2.122590 3.041790 8 H 3.380300 4.261274 3.732288 2.132509 2.426201 9 C 3.256628 4.179920 3.066914 2.913151 3.713546 10 H 4.179920 5.161138 3.906761 3.715889 4.502237 11 H 3.066914 3.906761 3.208298 2.422233 2.996800 12 C 2.913151 3.715889 2.422233 3.176037 4.094398 13 H 3.713546 4.502237 2.996800 4.094398 5.074398 14 C 2.200026 2.686337 1.847134 2.922367 3.718892 15 H 1.829173 2.107999 2.000830 2.440736 3.006866 16 H 2.738696 2.963830 2.200155 3.757670 4.540086 6 7 8 9 10 6 C 0.000000 7 H 1.030928 0.000000 8 H 1.072600 1.787083 0.000000 9 C 2.200026 1.829173 2.738696 0.000000 10 H 2.686337 2.107999 2.963830 1.072264 0.000000 11 H 1.847134 2.000830 2.200155 1.021488 1.789547 12 C 2.922367 2.440736 3.757670 1.363808 2.134116 13 H 3.718892 3.006866 4.540086 2.094553 2.433781 14 C 3.284009 3.122261 4.226814 2.419722 3.390372 15 H 3.122261 3.292103 3.981127 2.715863 3.780738 16 H 4.226814 3.981127 5.219975 3.380300 4.261274 11 12 13 14 15 11 H 0.000000 12 C 2.079178 0.000000 13 H 3.006748 1.074370 0.000000 14 C 2.669652 1.376858 2.106410 0.000000 15 H 2.561687 2.122590 3.041790 1.030928 0.000000 16 H 3.732288 2.132509 2.426201 1.072600 1.787083 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.778456 -0.402273 -1.372439 2 1 0 0.969070 -0.118542 -2.388762 3 1 0 0.016672 -1.061312 -1.202760 4 6 0 1.550002 0.048193 -0.342017 5 1 0 2.368878 0.703362 -0.575394 6 6 0 1.295725 -0.220014 0.984311 7 1 0 0.546566 -0.856382 1.295130 8 1 0 1.924968 0.184865 1.752814 9 6 0 -0.778456 0.402273 1.372439 10 1 0 -0.969070 0.118542 2.388762 11 1 0 -0.016672 1.061312 1.202760 12 6 0 -1.550002 -0.048193 0.342017 13 1 0 -2.368878 -0.703362 0.575394 14 6 0 -1.295725 0.220014 -0.984311 15 1 0 -0.546566 0.856382 -1.295130 16 1 0 -1.924968 -0.184865 -1.752814 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8758033 3.4980255 2.1862795 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5831878428 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= 6.07D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_fcm.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.001754 -0.001776 0.007425 Ang= 0.90 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -231.497631286 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 1.9988 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029716446 -0.001585097 -0.011483840 2 1 0.000417071 0.000071375 0.000019915 3 1 -0.002788396 -0.055334769 -0.003103829 4 6 0.012018085 -0.001817773 0.006412921 5 1 -0.000714540 0.002905786 0.000929647 6 6 0.032407497 -0.003328360 -0.009929274 7 1 0.007146808 -0.049304345 0.005597138 8 1 -0.002327296 0.003446163 0.000824057 9 6 -0.029716446 0.001585097 0.011483840 10 1 -0.000417071 -0.000071375 -0.000019915 11 1 0.002788396 0.055334769 0.003103829 12 6 -0.012018085 0.001817773 -0.006412921 13 1 0.000714540 -0.002905786 -0.000929647 14 6 -0.032407497 0.003328360 0.009929274 15 1 -0.007146808 0.049304345 -0.005597138 16 1 0.002327296 -0.003446163 -0.000824057 ------------------------------------------------------------------- Cartesian Forces: Max 0.055334769 RMS 0.018242436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028769219 RMS 0.007972300 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.903 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.48007. Iteration 1 RMS(Cart)= 0.07400075 RMS(Int)= 0.02980436 Iteration 2 RMS(Cart)= 0.01830166 RMS(Int)= 0.00388894 Iteration 3 RMS(Cart)= 0.00022494 RMS(Int)= 0.00388365 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00388365 Iteration 1 RMS(Cart)= 0.00022916 RMS(Int)= 0.00022706 Iteration 2 RMS(Cart)= 0.00011370 RMS(Int)= 0.00025384 Iteration 3 RMS(Cart)= 0.00005645 RMS(Int)= 0.00028358 Iteration 4 RMS(Cart)= 0.00002805 RMS(Int)= 0.00030121 Iteration 5 RMS(Cart)= 0.00001395 RMS(Int)= 0.00031055 Iteration 6 RMS(Cart)= 0.00000695 RMS(Int)= 0.00031533 Iteration 7 RMS(Cart)= 0.00000347 RMS(Int)= 0.00031775 Iteration 8 RMS(Cart)= 0.00000174 RMS(Int)= 0.00031896 Iteration 9 RMS(Cart)= 0.00000088 RMS(Int)= 0.00031957 ClnCor: largest displacement from symmetrization is 3.07D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02629 0.00007 0.00007 0.00000 0.00007 2.02636 R2 1.93033 0.02877 -0.09760 0.00000 -0.09768 1.83265 R3 2.57722 0.01477 -0.04614 0.00000 -0.04627 2.53095 R4 4.15745 0.01887 -0.00012 0.00000 0.00010 4.15755 R5 3.45664 0.02423 0.27297 0.00000 0.27188 3.72852 R6 3.49058 0.02323 0.33528 0.00000 0.33324 3.82382 R7 2.03027 0.00103 -0.00238 0.00000 -0.00238 2.02789 R8 2.60188 0.00089 -0.02180 0.00000 -0.02171 2.58018 R9 1.94817 0.01587 -0.08026 0.00000 -0.08020 1.86797 R10 2.02692 0.00053 0.00070 0.00000 0.00070 2.02762 R11 4.15745 0.01655 -0.00012 0.00000 0.00010 4.15755 R12 3.49058 0.01264 0.33528 0.00000 0.33324 3.82382 R13 3.45664 0.01420 0.27297 0.00000 0.27188 3.72852 R14 3.78102 0.02614 0.46649 0.00000 0.45945 4.24047 R15 2.02629 0.00007 0.00007 0.00000 0.00007 2.02636 R16 1.93033 0.02339 -0.09760 0.00000 -0.09768 1.83265 R17 2.57722 0.01401 -0.04614 0.00000 -0.04627 2.53095 R18 2.03027 0.00103 -0.00238 0.00000 -0.00238 2.02789 R19 2.60188 0.00167 -0.02180 0.00000 -0.02171 2.58018 R20 1.94817 0.02140 -0.08026 0.00000 -0.08020 1.86797 R21 2.02692 0.00053 0.00070 0.00000 0.00070 2.02762 A1 2.04962 -0.00039 -0.00202 0.00000 -0.00960 2.04002 A2 2.12723 -0.00161 0.00747 0.00000 0.00521 2.13244 A3 1.55755 -0.00216 -0.00122 0.00000 -0.00220 1.55535 A4 2.10539 0.00184 -0.00669 0.00000 0.00158 2.10697 A5 1.46732 0.00879 0.15268 0.00000 0.15627 1.62359 A6 1.72196 -0.00289 -0.10731 0.00000 -0.10817 1.61379 A7 1.67294 -0.01089 -0.15143 0.00000 -0.15175 1.52119 A8 2.05838 0.00080 0.00117 0.00000 -0.00081 2.05758 A9 2.16398 0.00038 -0.00547 0.00000 -0.00515 2.15882 A10 2.05873 -0.00125 0.00155 0.00000 -0.00015 2.05858 A11 2.14704 -0.00137 0.03061 0.00000 0.02011 2.16715 A12 2.10403 0.00165 -0.01487 0.00000 -0.01422 2.08981 A13 1.68103 0.00025 0.07119 0.00000 0.06861 1.74965 A14 2.03007 -0.00032 -0.01844 0.00000 -0.01216 2.01792 A15 1.64109 -0.00484 -0.13206 0.00000 -0.13076 1.51033 A16 1.68544 -0.00308 -0.12226 0.00000 -0.12225 1.56319 A17 1.55755 -0.00141 -0.00122 0.00000 -0.00220 1.55535 A18 1.72196 0.00014 -0.10731 0.00000 -0.10817 1.61379 A19 2.04962 -0.00100 -0.00202 0.00000 -0.00960 2.04002 A20 2.12723 -0.00096 0.00747 0.00000 0.00521 2.13244 A21 2.10539 0.00191 -0.00669 0.00000 0.00158 2.10697 A22 1.67294 -0.00467 -0.15143 0.00000 -0.15175 1.52119 A23 2.05838 0.00073 0.00117 0.00000 -0.00081 2.05758 A24 2.16398 0.00041 -0.00547 0.00000 -0.00515 2.15882 A25 2.05873 -0.00121 0.00155 0.00000 -0.00015 2.05858 A26 1.68103 -0.00284 0.07119 0.00000 0.06861 1.74965 A27 1.44670 0.01105 0.11866 0.00000 0.11504 1.56175 A28 1.64109 -0.00541 -0.13206 0.00000 -0.13076 1.51033 A29 2.14704 -0.00108 0.03061 0.00000 0.02011 2.16715 A30 2.10403 0.00092 -0.01487 0.00000 -0.01422 2.08981 A31 2.03007 -0.00003 -0.01844 0.00000 -0.01216 2.01792 A32 1.68544 -0.00910 -0.12226 0.00000 -0.12225 1.56319 D1 -1.57971 -0.00284 -0.08418 0.00000 -0.08242 -1.66213 D2 1.60763 0.00111 -0.03914 0.00000 -0.03715 1.57048 D3 -0.07788 -0.00060 -0.00300 0.00000 -0.00400 -0.08188 D4 -0.00248 0.00029 -0.00233 0.00000 -0.00184 -0.00432 D5 3.06801 -0.00092 -0.07238 0.00000 -0.07108 2.99693 D6 3.09129 -0.00379 -0.04949 0.00000 -0.04995 3.04134 D7 -0.12140 -0.00500 -0.11955 0.00000 -0.11919 -0.24059 D8 -1.65233 0.00503 0.06608 0.00000 0.06841 -1.58393 D9 1.41816 0.00383 -0.00397 0.00000 -0.00083 1.41733 D10 2.19405 -0.00025 0.00749 0.00000 0.01383 2.20788 D11 0.14004 0.00049 0.02425 0.00000 0.02797 0.16801 D12 -1.95704 -0.00248 0.00368 0.00000 0.01406 -1.94299 D13 -2.00082 0.00076 0.00102 0.00000 -0.01165 -2.01247 D14 0.13881 0.00046 0.02179 0.00000 0.02495 0.16376 D15 2.16416 0.00119 0.02564 0.00000 0.01903 2.18319 D16 0.10016 0.00226 0.09923 0.00000 0.10104 0.20120 D17 -3.11269 0.00144 0.02844 0.00000 0.02791 -3.08478 D18 -1.39397 -0.00378 -0.08622 0.00000 -0.08745 -1.48142 D19 -3.11254 0.00113 0.02916 0.00000 0.03174 -3.08081 D20 -0.04222 0.00031 -0.04163 0.00000 -0.04139 -0.08360 D21 1.67651 -0.00491 -0.15629 0.00000 -0.15676 1.51975 D22 -1.54453 -0.00193 -0.15271 0.00000 -0.15657 -1.70110 D23 1.66552 -0.00121 -0.08472 0.00000 -0.08602 1.57950 D24 2.00082 -0.00311 -0.00102 0.00000 0.01165 2.01247 D25 -2.16416 -0.00223 -0.02564 0.00000 -0.01903 -2.18319 D26 -2.19405 -0.00098 -0.00749 0.00000 -0.01383 -2.20788 D27 1.95704 0.00022 -0.00368 0.00000 -0.01406 1.94299 D28 1.57971 0.00123 0.08418 0.00000 0.08242 1.66213 D29 -1.60763 -0.00005 0.03914 0.00000 0.03715 -1.57048 D30 1.65233 -0.00261 -0.06608 0.00000 -0.06841 1.58393 D31 -1.41816 -0.00141 0.00397 0.00000 0.00083 -1.41733 D32 0.00248 -0.00082 0.00233 0.00000 0.00184 0.00432 D33 -3.06801 0.00038 0.07238 0.00000 0.07108 -2.99693 D34 -3.09129 0.00051 0.04949 0.00000 0.04995 -3.04134 D35 0.12140 0.00172 0.11955 0.00000 0.11919 0.24059 D36 1.39397 0.00598 0.08622 0.00000 0.08745 1.48142 D37 -0.10016 -0.00532 -0.09923 0.00000 -0.10104 -0.20120 D38 3.11269 -0.00196 -0.02844 0.00000 -0.02791 3.08478 D39 -1.67651 0.00711 0.15629 0.00000 0.15676 -1.51975 D40 3.11254 -0.00419 -0.02916 0.00000 -0.03174 3.08081 D41 0.04222 -0.00083 0.04163 0.00000 0.04139 0.08360 D42 -0.07745 -0.00087 -0.00293 0.00000 -0.00267 -0.08012 D43 1.54453 0.00295 0.15271 0.00000 0.15657 1.70110 D44 -1.66552 -0.00025 0.08472 0.00000 0.08602 -1.57950 Item Value Threshold Converged? Maximum Force 0.027109 0.000450 NO RMS Force 0.007189 0.000300 NO Maximum Displacement 0.249874 0.001800 NO RMS Displacement 0.087256 0.001200 NO Predicted change in Energy=-1.862307D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.796009 -0.470664 -1.413372 2 1 0 0.966675 -0.146640 -2.421198 3 1 0 0.148900 -1.181473 -1.284895 4 6 0 1.511956 -0.002684 -0.382745 5 1 0 2.280398 0.716846 -0.590941 6 6 0 1.218760 -0.265646 0.924591 7 1 0 0.564802 -0.945009 1.221085 8 1 0 1.804550 0.184964 1.702450 9 6 0 -0.796009 0.470664 1.413372 10 1 0 -0.966675 0.146640 2.421198 11 1 0 -0.148900 1.181473 1.284895 12 6 0 -1.511956 0.002684 0.382745 13 1 0 -2.280398 -0.716846 0.590941 14 6 0 -1.218760 0.265646 -0.924591 15 1 0 -0.564802 0.945009 -1.221085 16 1 0 -1.804550 -0.184964 -1.702450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072302 0.000000 3 H 0.969797 1.740925 0.000000 4 C 1.339320 2.115029 2.015277 0.000000 5 H 2.071228 2.412740 2.937426 1.073113 0.000000 6 C 2.384706 3.357381 2.620146 1.365371 2.095043 7 H 2.686786 3.750349 2.551239 2.087426 2.998078 8 H 3.339963 4.220956 3.678662 2.113968 2.401869 9 C 3.378031 4.265213 3.301977 2.962565 3.679966 10 H 4.265213 5.222322 4.091884 3.745398 4.465602 11 H 3.301977 4.091884 3.503715 2.634709 3.104211 12 C 2.962565 3.745398 2.634709 3.119303 3.979955 13 H 3.679966 4.465602 3.104211 3.979955 4.924751 14 C 2.200080 2.680660 2.023479 2.796857 3.543869 15 H 1.973046 2.231007 2.243963 2.431843 2.923063 16 H 2.632128 2.863173 2.232342 3.574082 4.328454 6 7 8 9 10 6 C 0.000000 7 H 0.988486 0.000000 8 H 1.072970 1.745144 0.000000 9 C 2.200080 1.973046 2.632128 0.000000 10 H 2.680660 2.231007 2.863173 1.072302 0.000000 11 H 2.023479 2.243963 2.232342 0.969797 1.740925 12 C 2.796857 2.431843 3.574082 1.339320 2.115029 13 H 3.543869 2.923063 4.328454 2.071228 2.412740 14 C 3.105358 3.041496 4.006028 2.384706 3.357381 15 H 3.041496 3.288216 3.839082 2.686786 3.750349 16 H 4.006028 3.839082 4.975520 3.339963 4.220956 11 12 13 14 15 11 H 0.000000 12 C 2.015277 0.000000 13 H 2.937426 1.073113 0.000000 14 C 2.620146 1.365371 2.095043 0.000000 15 H 2.551239 2.087426 2.998078 0.988486 0.000000 16 H 3.678662 2.113968 2.401869 1.072970 1.745144 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.796009 -0.470664 -1.413372 2 1 0 0.966675 -0.146640 -2.421198 3 1 0 0.148900 -1.181473 -1.284895 4 6 0 1.511956 -0.002684 -0.382745 5 1 0 2.280398 0.716846 -0.590941 6 6 0 1.218760 -0.265646 0.924591 7 1 0 0.564802 -0.945009 1.221085 8 1 0 1.804550 0.184964 1.702450 9 6 0 -0.796009 0.470664 1.413372 10 1 0 -0.966675 0.146640 2.421198 11 1 0 -0.148900 1.181473 1.284895 12 6 0 -1.511956 0.002684 0.382745 13 1 0 -2.280398 -0.716846 0.590941 14 6 0 -1.218760 0.265646 -0.924591 15 1 0 -0.564802 0.945009 -1.221085 16 1 0 -1.804550 -0.184964 -1.702450 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0013681 3.5196976 2.2468657 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6261759807 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= 5.60D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_fcm.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.002047 -0.002795 0.011754 Ang= 1.40 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -231.515667391 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 1.9970 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 0.032936736 0.042757390 -0.032635153 2 1 0.001746151 0.000151284 -0.000313598 3 1 -0.047370426 -0.094794467 0.005180491 4 6 0.025790212 0.015308337 0.019022018 5 1 0.000902610 0.003430396 0.001409625 6 6 0.049938582 0.036667006 0.000378133 7 1 -0.025097056 -0.075462032 0.017828212 8 1 0.001649185 -0.000864202 0.000565868 9 6 -0.032936736 -0.042757390 0.032635153 10 1 -0.001746151 -0.000151284 0.000313598 11 1 0.047370426 0.094794467 -0.005180491 12 6 -0.025790212 -0.015308337 -0.019022018 13 1 -0.000902610 -0.003430396 -0.001409625 14 6 -0.049938582 -0.036667006 -0.000378133 15 1 0.025097056 0.075462032 -0.017828212 16 1 -0.001649185 0.000864202 -0.000565868 ------------------------------------------------------------------- Cartesian Forces: Max 0.094794467 RMS 0.033540029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088991294 RMS 0.017872016 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01855 0.01971 0.02251 0.02318 0.02681 Eigenvalues --- 0.02703 0.03456 0.03670 0.04458 0.04578 Eigenvalues --- 0.04973 0.06075 0.06865 0.07843 0.08157 Eigenvalues --- 0.08436 0.09717 0.10004 0.11508 0.11978 Eigenvalues --- 0.12108 0.13722 0.13833 0.15847 0.15850 Eigenvalues --- 0.17187 0.31767 0.32030 0.33573 0.36524 Eigenvalues --- 0.36526 0.36949 0.36950 0.36950 0.36950 Eigenvalues --- 0.41911 0.43656 0.44552 0.47544 0.64734 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.21475269D-02 EMin= 1.85523797D-02 Quartic linear search produced a step of -0.09468. Iteration 1 RMS(Cart)= 0.03447111 RMS(Int)= 0.00167560 Iteration 2 RMS(Cart)= 0.00094299 RMS(Int)= 0.00092280 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00092279 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092279 Iteration 1 RMS(Cart)= 0.00037373 RMS(Int)= 0.00037411 Iteration 2 RMS(Cart)= 0.00018459 RMS(Int)= 0.00041796 Iteration 3 RMS(Cart)= 0.00009201 RMS(Int)= 0.00046734 Iteration 4 RMS(Cart)= 0.00004643 RMS(Int)= 0.00049734 Iteration 5 RMS(Cart)= 0.00002381 RMS(Int)= 0.00051380 Iteration 6 RMS(Cart)= 0.00001244 RMS(Int)= 0.00052259 Iteration 7 RMS(Cart)= 0.00000664 RMS(Int)= 0.00052728 Iteration 8 RMS(Cart)= 0.00000362 RMS(Int)= 0.00052979 Iteration 9 RMS(Cart)= 0.00000201 RMS(Int)= 0.00053114 Iteration 10 RMS(Cart)= 0.00000114 RMS(Int)= 0.00053188 Iteration 11 RMS(Cart)= 0.00000065 RMS(Int)= 0.00053228 ClnCor: largest displacement from symmetrization is 3.90D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02636 0.00062 -0.00001 0.00078 0.00077 2.02713 R2 1.83265 0.08899 0.00925 0.11133 0.12213 1.95478 R3 2.53095 0.04932 0.00438 0.04806 0.05246 2.58341 R4 4.15755 0.02053 -0.00001 0.00000 -0.00061 4.15693 R5 3.72852 0.01097 -0.02574 0.13828 0.08946 3.81797 R6 3.82382 0.01014 -0.03155 0.13588 0.10151 3.92533 R7 2.02789 0.00267 0.00022 0.00379 0.00401 2.03190 R8 2.58018 0.01118 0.00205 0.00712 0.00922 2.58940 R9 1.86797 0.05600 0.00759 0.06805 0.07630 1.94427 R10 2.02762 0.00095 -0.00007 0.00183 0.00177 2.02939 R11 4.15755 0.01710 -0.00001 0.00000 -0.00061 4.15693 R12 3.82382 -0.00549 -0.03155 0.09977 0.10151 3.92533 R13 3.72852 -0.00231 -0.02574 0.10711 0.08946 3.81797 R14 4.24047 0.03527 -0.04350 0.25591 0.25043 4.49091 R15 2.02636 0.00062 -0.00001 0.00078 0.00077 2.02713 R16 1.83265 0.08118 0.00925 0.10594 0.12213 1.95478 R17 2.53095 0.04825 0.00438 0.04757 0.05246 2.58341 R18 2.02789 0.00267 0.00022 0.00379 0.00401 2.03190 R19 2.58018 0.01239 0.00205 0.00725 0.00922 2.58940 R20 1.86797 0.06483 0.00759 0.07409 0.07630 1.94427 R21 2.02762 0.00095 -0.00007 0.00183 0.00177 2.02939 A1 2.04002 -0.00045 0.00091 -0.00890 -0.00764 2.03238 A2 2.13244 -0.00433 -0.00049 -0.01603 -0.01678 2.11566 A3 1.55535 -0.00492 0.00021 -0.02042 -0.01897 1.53638 A4 2.10697 0.00421 -0.00015 0.01996 0.01854 2.12552 A5 1.62359 0.00781 -0.01480 0.08948 0.06608 1.68967 A6 1.61379 0.00316 0.01024 -0.01430 0.00092 1.61471 A7 1.52119 -0.01411 0.01437 -0.09861 -0.07775 1.44343 A8 2.05758 0.00090 0.00008 0.00327 0.00357 2.06115 A9 2.15882 0.00171 0.00049 0.00404 0.00427 2.16309 A10 2.05858 -0.00254 0.00001 -0.00892 -0.00872 2.04986 A11 2.16715 -0.00588 -0.00190 -0.01261 -0.01334 2.15381 A12 2.08981 0.00424 0.00135 0.00817 0.00909 2.09890 A13 1.74965 -0.00563 -0.00650 -0.01820 -0.02835 1.72129 A14 2.01792 0.00142 0.00115 0.00059 0.00105 2.01897 A15 1.51033 -0.00182 0.01238 -0.03626 -0.02300 1.48734 A16 1.56319 -0.00335 0.01157 -0.07510 -0.06500 1.49819 A17 1.55535 -0.00388 0.00021 -0.01931 -0.01897 1.53638 A18 1.61379 0.00724 0.01024 -0.00537 0.00092 1.61471 A19 2.04002 -0.00078 0.00091 -0.01007 -0.00764 2.03238 A20 2.13244 -0.00318 -0.00049 -0.01464 -0.01678 2.11566 A21 2.10697 0.00369 -0.00015 0.02078 0.01854 2.12552 A22 1.52119 -0.00597 0.01437 -0.07808 -0.07775 1.44343 A23 2.05758 0.00083 0.00008 0.00332 0.00357 2.06115 A24 2.15882 0.00153 0.00049 0.00367 0.00427 2.16309 A25 2.05858 -0.00229 0.00001 -0.00863 -0.00872 2.04986 A26 1.74965 -0.00939 -0.00650 -0.02706 -0.02835 1.72129 A27 1.56175 0.01658 -0.01089 0.09974 0.07329 1.63504 A28 1.51033 -0.00238 0.01238 -0.03638 -0.02300 1.48734 A29 2.16715 -0.00622 -0.00190 -0.01260 -0.01334 2.15381 A30 2.08981 0.00342 0.00135 0.00611 0.00909 2.09890 A31 2.01792 0.00222 0.00115 0.00137 0.00105 2.01897 A32 1.56319 -0.01072 0.01157 -0.09332 -0.06500 1.49819 D1 -1.66213 -0.00082 0.00780 -0.03035 -0.02161 -1.68374 D2 1.57048 0.00640 0.00352 0.03070 0.03443 1.60491 D3 -0.08188 -0.00241 0.00038 -0.00837 -0.01036 -0.09224 D4 -0.00432 0.00240 0.00017 0.02447 0.02471 0.02039 D5 2.99693 0.00277 0.00673 0.01009 0.01667 3.01360 D6 3.04134 -0.00497 0.00473 -0.03935 -0.03339 3.00796 D7 -0.24059 -0.00460 0.01128 -0.05373 -0.04142 -0.28201 D8 -1.58393 0.00644 -0.00648 0.05840 0.04716 -1.53677 D9 1.41733 0.00682 0.00008 0.04402 0.03912 1.45645 D10 2.20788 -0.00119 -0.00131 0.00677 0.00975 2.21763 D11 0.16801 -0.00056 -0.00265 0.01589 0.01800 0.18601 D12 -1.94299 -0.00570 -0.00133 -0.01024 -0.00774 -1.95072 D13 -2.01247 0.00340 0.00110 0.01017 0.01887 -1.99360 D14 0.16376 -0.00049 -0.00236 0.01550 0.01719 0.18096 D15 2.18319 0.00064 -0.00180 0.01116 0.01344 2.19663 D16 0.20120 0.00215 -0.00957 0.04358 0.03310 0.23430 D17 -3.08478 0.00042 -0.00264 0.01043 0.00790 -3.07688 D18 -1.48142 -0.00411 0.00828 -0.04083 -0.03380 -1.51523 D19 -3.08081 0.00278 -0.00300 0.03010 0.02603 -3.05478 D20 -0.08360 0.00106 0.00392 -0.00304 0.00083 -0.08277 D21 1.51975 -0.00347 0.01484 -0.05430 -0.04088 1.47888 D22 -1.70110 0.00545 0.01482 -0.01796 -0.00220 -1.70330 D23 1.57950 0.00686 0.00814 0.01332 0.02126 1.60077 D24 2.01247 -0.00624 -0.00110 -0.02310 -0.01887 1.99360 D25 -2.18319 -0.00244 0.00180 -0.02169 -0.01344 -2.19663 D26 -2.20788 -0.00049 0.00131 -0.01545 -0.00975 -2.21763 D27 1.94299 0.00278 0.00133 0.00004 0.00774 1.95072 D28 1.66213 -0.00156 -0.00780 0.02563 0.02161 1.68374 D29 -1.57048 -0.00496 -0.00352 -0.02272 -0.03443 -1.60491 D30 1.58393 -0.00327 0.00648 -0.05254 -0.04716 1.53677 D31 -1.41733 -0.00368 -0.00008 -0.03790 -0.03912 -1.45645 D32 0.00432 -0.00308 -0.00017 -0.02561 -0.02471 -0.02039 D33 -2.99693 -0.00350 -0.00673 -0.01097 -0.01667 -3.01360 D34 -3.04134 0.00035 -0.00473 0.02497 0.03339 -3.00796 D35 0.24059 -0.00007 -0.01128 0.03961 0.04142 0.28201 D36 1.48142 0.00642 -0.00828 0.04476 0.03380 1.51523 D37 -0.20120 -0.00586 0.00957 -0.05621 -0.03310 -0.23430 D38 3.08478 -0.00110 0.00264 -0.01217 -0.00790 3.07688 D39 -1.51975 0.00577 -0.01484 0.05851 0.04088 -1.47888 D40 3.08081 -0.00651 0.00300 -0.04246 -0.02603 3.05478 D41 0.08360 -0.00175 -0.00392 0.00158 -0.00083 0.08277 D42 -0.08012 -0.00338 0.00025 -0.00909 -0.01164 -0.09177 D43 1.70110 -0.00416 -0.01482 0.02532 0.00220 1.70330 D44 -1.57950 -0.00862 -0.00814 -0.01667 -0.02126 -1.60077 Item Value Threshold Converged? Maximum Force 0.084577 0.000450 NO RMS Force 0.017635 0.000300 NO Maximum Displacement 0.162429 0.001800 NO RMS Displacement 0.034736 0.001200 NO Predicted change in Energy=-3.316144D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.778376 -0.478328 -1.414697 2 1 0 0.959668 -0.149603 -2.419577 3 1 0 0.119452 -1.267427 -1.299917 4 6 0 1.513739 0.003786 -0.367929 5 1 0 2.269914 0.739188 -0.576537 6 6 0 1.238945 -0.264011 0.947502 7 1 0 0.588306 -1.000708 1.251643 8 1 0 1.820180 0.193865 1.725825 9 6 0 -0.778376 0.478328 1.414697 10 1 0 -0.959668 0.149603 2.419577 11 1 0 -0.119452 1.267427 1.299917 12 6 0 -1.513739 -0.003786 0.367929 13 1 0 -2.269914 -0.739188 0.576537 14 6 0 -1.238945 0.264011 -0.947502 15 1 0 -0.588306 1.000708 -1.251643 16 1 0 -1.820180 -0.193865 -1.725825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072712 0.000000 3 H 1.034424 1.791405 0.000000 4 C 1.367082 2.130677 2.104429 0.000000 5 H 2.099891 2.429710 3.028906 1.075237 0.000000 6 C 2.416203 3.380578 2.703886 1.370250 2.095710 7 H 2.723669 3.786839 2.607953 2.118596 3.032703 8 H 3.376400 4.247683 3.766028 2.124580 2.408425 9 C 3.368105 4.256378 3.350057 2.942233 3.650361 10 H 4.256378 5.214479 4.123968 3.729503 4.444605 11 H 3.350057 4.123968 3.638914 2.654394 3.083697 12 C 2.942233 3.729503 2.654394 3.115632 3.969894 13 H 3.650361 4.444605 3.083697 3.969894 4.911743 14 C 2.199755 2.678056 2.077195 2.825047 3.560267 15 H 2.020384 2.254664 2.376487 2.488653 2.948488 16 H 2.632529 2.865450 2.257455 3.605268 4.349749 6 7 8 9 10 6 C 0.000000 7 H 1.028861 0.000000 8 H 1.073905 1.780272 0.000000 9 C 2.199755 2.020384 2.632529 0.000000 10 H 2.678056 2.254664 2.865450 1.072712 0.000000 11 H 2.077195 2.376487 2.257455 1.034424 1.791405 12 C 2.825047 2.488653 3.605268 1.367082 2.130677 13 H 3.560267 2.948488 4.349749 2.099891 2.429710 14 C 3.163825 3.126435 4.063230 2.416203 3.380578 15 H 3.126435 3.414165 3.913708 2.723669 3.786839 16 H 4.063230 3.913708 5.031544 3.376400 4.247683 11 12 13 14 15 11 H 0.000000 12 C 2.104429 0.000000 13 H 3.028906 1.075237 0.000000 14 C 2.703886 1.370250 2.095710 0.000000 15 H 2.607953 2.118596 3.032703 1.028861 0.000000 16 H 3.766028 2.124580 2.408425 1.073905 1.780272 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.778376 -0.478328 -1.414697 2 1 0 0.959668 -0.149603 -2.419577 3 1 0 0.119452 -1.267427 -1.299917 4 6 0 1.513739 0.003786 -0.367929 5 1 0 2.269914 0.739188 -0.576537 6 6 0 1.238945 -0.264011 0.947502 7 1 0 0.588306 -1.000708 1.251643 8 1 0 1.820180 0.193865 1.725825 9 6 0 -0.778376 0.478328 1.414697 10 1 0 -0.959668 0.149603 2.419577 11 1 0 -0.119452 1.267427 1.299917 12 6 0 -1.513739 -0.003786 0.367929 13 1 0 -2.269914 -0.739188 0.576537 14 6 0 -1.238945 0.264011 -0.947502 15 1 0 -0.588306 1.000708 -1.251643 16 1 0 -1.820180 -0.193865 -1.725825 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8180927 3.5265359 2.2277258 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0681847254 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 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_fcm.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002040 -0.000016 -0.000493 Ang= 0.24 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -231.554477327 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 1.9998 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 0.001586466 0.002507760 -0.002134351 2 1 0.000643097 -0.000063462 -0.000200942 3 1 0.001463817 -0.037991040 -0.001525763 4 6 0.008406092 0.002713040 0.003451493 5 1 -0.001211276 0.002376432 -0.000470672 6 6 0.015236998 0.008693844 0.005825612 7 1 0.002744461 -0.043381644 0.005563858 8 1 0.001147470 -0.001221971 -0.000470250 9 6 -0.001586466 -0.002507760 0.002134351 10 1 -0.000643097 0.000063462 0.000200942 11 1 -0.001463817 0.037991040 0.001525763 12 6 -0.008406092 -0.002713040 -0.003451493 13 1 0.001211276 -0.002376432 0.000470672 14 6 -0.015236998 -0.008693844 -0.005825612 15 1 -0.002744461 0.043381644 -0.005563858 16 1 -0.001147470 0.001221971 0.000470250 ------------------------------------------------------------------- Cartesian Forces: Max 0.043381644 RMS 0.012622821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021182177 RMS 0.006086593 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.88D-02 DEPred=-3.32D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 4.62D-01 DXNew= 8.4853D-01 1.3846D+00 Trust test= 1.17D+00 RLast= 4.62D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01632 0.01995 0.02252 0.02299 0.02679 Eigenvalues --- 0.02740 0.03445 0.03646 0.04480 0.04689 Eigenvalues --- 0.05100 0.06077 0.06360 0.07791 0.08519 Eigenvalues --- 0.08593 0.09536 0.09859 0.11514 0.11881 Eigenvalues --- 0.12056 0.13641 0.13778 0.15835 0.15846 Eigenvalues --- 0.17119 0.31781 0.32196 0.33368 0.36524 Eigenvalues --- 0.36526 0.36946 0.36950 0.36950 0.36951 Eigenvalues --- 0.41939 0.44384 0.44622 0.47507 0.59634 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.71010880D-02 EMin= 1.63208015D-02 Quartic linear search produced a step of 1.08521. Iteration 1 RMS(Cart)= 0.06037227 RMS(Int)= 0.04629801 Iteration 2 RMS(Cart)= 0.02545511 RMS(Int)= 0.00721354 Iteration 3 RMS(Cart)= 0.00409893 RMS(Int)= 0.00342191 Iteration 4 RMS(Cart)= 0.00002077 RMS(Int)= 0.00342184 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00342184 Iteration 1 RMS(Cart)= 0.00155368 RMS(Int)= 0.00141372 Iteration 2 RMS(Cart)= 0.00073621 RMS(Int)= 0.00157961 Iteration 3 RMS(Cart)= 0.00035047 RMS(Int)= 0.00175614 Iteration 4 RMS(Cart)= 0.00016806 RMS(Int)= 0.00185709 Iteration 5 RMS(Cart)= 0.00008146 RMS(Int)= 0.00190914 Iteration 6 RMS(Cart)= 0.00004007 RMS(Int)= 0.00193528 Iteration 7 RMS(Cart)= 0.00002011 RMS(Int)= 0.00194835 Iteration 8 RMS(Cart)= 0.00001033 RMS(Int)= 0.00195491 Iteration 9 RMS(Cart)= 0.00000545 RMS(Int)= 0.00195823 Iteration 10 RMS(Cart)= 0.00000295 RMS(Int)= 0.00195993 Iteration 11 RMS(Cart)= 0.00000164 RMS(Int)= 0.00196081 Iteration 12 RMS(Cart)= 0.00000092 RMS(Int)= 0.00196127 ClnCor: largest displacement from symmetrization is 2.34D-02 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02713 0.00028 0.00084 0.00068 0.00152 2.02865 R2 1.95478 0.02007 0.13253 -0.06692 0.06866 2.02343 R3 2.58341 0.01399 0.05693 -0.02220 0.03488 2.61830 R4 4.15693 0.00497 -0.00067 0.00000 0.00047 4.15741 R5 3.81797 0.01613 0.09708 0.24900 0.34201 4.15998 R6 3.92533 0.01342 0.11016 0.25339 0.37233 4.29766 R7 2.03190 0.00086 0.00436 -0.00070 0.00366 2.03556 R8 2.58940 0.00506 0.01001 -0.00345 0.00650 2.59590 R9 1.94427 0.01579 0.08280 -0.02780 0.05786 2.00213 R10 2.02939 -0.00024 0.00192 -0.00173 0.00019 2.02958 R11 4.15693 0.00287 -0.00067 0.00000 0.00047 4.15741 R12 3.92533 0.00468 0.11016 0.23511 0.37233 4.29766 R13 3.81797 0.00778 0.09708 0.22982 0.34201 4.15998 R14 4.49091 0.02091 0.27177 0.35322 0.64463 5.13554 R15 2.02713 0.00028 0.00084 0.00068 0.00152 2.02865 R16 1.95478 0.01443 0.13253 -0.07407 0.06866 2.02343 R17 2.58341 0.01344 0.05693 -0.02242 0.03488 2.61830 R18 2.03190 0.00086 0.00436 -0.00070 0.00366 2.03556 R19 2.58940 0.00568 0.01001 -0.00314 0.00650 2.59590 R20 1.94427 0.02118 0.08280 -0.02216 0.05786 2.00213 R21 2.02939 -0.00024 0.00192 -0.00173 0.00019 2.02958 A1 2.03238 -0.00023 -0.00829 -0.01597 -0.02504 2.00733 A2 2.11566 -0.00184 -0.01821 -0.01106 -0.03214 2.08352 A3 1.53638 -0.00402 -0.02059 -0.02891 -0.04551 1.49087 A4 2.12552 0.00142 0.02012 0.01557 0.02900 2.15451 A5 1.68967 0.00803 0.07171 0.12313 0.18107 1.87074 A6 1.61471 0.00021 0.00100 -0.01752 -0.01525 1.59947 A7 1.44343 -0.00761 -0.08438 -0.10962 -0.18110 1.26233 A8 2.06115 -0.00141 0.00388 -0.01300 -0.00827 2.05287 A9 2.16309 0.00136 0.00463 0.00575 0.00877 2.17186 A10 2.04986 0.00008 -0.00946 0.00476 -0.00430 2.04556 A11 2.15381 -0.00311 -0.01448 -0.00890 -0.02034 2.13347 A12 2.09890 0.00208 0.00986 0.00360 0.01126 2.11016 A13 1.72129 -0.00384 -0.03077 -0.03671 -0.06444 1.65685 A14 2.01897 0.00082 0.00114 0.00098 0.00034 2.01931 A15 1.48734 0.00032 -0.02496 -0.02722 -0.05049 1.43684 A16 1.49819 -0.00581 -0.07054 -0.10788 -0.17174 1.32645 A17 1.53638 -0.00351 -0.02059 -0.02898 -0.04551 1.49087 A18 1.61471 0.00229 0.00100 -0.01309 -0.01525 1.59947 A19 2.03238 -0.00032 -0.00829 -0.01597 -0.02504 2.00733 A20 2.11566 -0.00129 -0.01821 -0.01059 -0.03214 2.08352 A21 2.12552 0.00120 0.02012 0.01600 0.02900 2.15451 A22 1.44343 -0.00345 -0.08438 -0.09942 -0.18110 1.26233 A23 2.06115 -0.00148 0.00388 -0.01321 -0.00827 2.05287 A24 2.16309 0.00132 0.00463 0.00570 0.00877 2.17186 A25 2.04986 0.00018 -0.00946 0.00506 -0.00430 2.04556 A26 1.72129 -0.00599 -0.03077 -0.04114 -0.06444 1.65685 A27 1.63504 0.00949 0.07953 0.10270 0.16410 1.79913 A28 1.48734 -0.00012 -0.02496 -0.02747 -0.05049 1.43684 A29 2.15381 -0.00326 -0.01448 -0.01093 -0.02034 2.13347 A30 2.09890 0.00167 0.00986 0.00369 0.01126 2.11016 A31 2.01897 0.00114 0.00114 0.00186 0.00034 2.01931 A32 1.49819 -0.00999 -0.07054 -0.11868 -0.17174 1.32645 D1 -1.68374 -0.00007 -0.02345 -0.03181 -0.05007 -1.73382 D2 1.60491 0.00508 0.03737 0.05616 0.09756 1.70247 D3 -0.09224 -0.00060 -0.01124 -0.00481 -0.01869 -0.11093 D4 0.02039 0.00200 0.02681 0.04626 0.07347 0.09385 D5 3.01360 0.00219 0.01810 0.02642 0.04481 3.05841 D6 3.00796 -0.00323 -0.03623 -0.04613 -0.07936 2.92860 D7 -0.28201 -0.00304 -0.04495 -0.06596 -0.10802 -0.39002 D8 -1.53677 0.00664 0.05117 0.09108 0.13541 -1.40135 D9 1.45645 0.00683 0.04246 0.07124 0.10676 1.56321 D10 2.21763 -0.00076 0.01058 0.00619 0.02125 2.23888 D11 0.18601 -0.00023 0.01953 0.02307 0.04950 0.23551 D12 -1.95072 -0.00273 -0.00840 -0.00553 -0.01067 -1.96139 D13 -1.99360 0.00219 0.02047 0.01733 0.04416 -1.94944 D14 0.18096 -0.00009 0.01866 0.02206 0.04660 0.22756 D15 2.19663 0.00046 0.01459 0.01670 0.03284 2.22947 D16 0.23430 0.00172 0.03592 0.04607 0.07717 0.31148 D17 -3.07688 0.00030 0.00858 0.01458 0.02263 -3.05425 D18 -1.51523 -0.00126 -0.03668 -0.03802 -0.07301 -1.58824 D19 -3.05478 0.00179 0.02825 0.02495 0.04831 -3.00647 D20 -0.08277 0.00037 0.00090 -0.00653 -0.00624 -0.08901 D21 1.47888 -0.00119 -0.04436 -0.05914 -0.10187 1.37700 D22 -1.70330 0.00259 -0.00239 -0.01214 -0.01313 -1.71643 D23 1.60077 0.00381 0.02307 0.01773 0.03765 1.63842 D24 1.99360 -0.00351 -0.02047 -0.02242 -0.04416 1.94944 D25 -2.19663 -0.00133 -0.01459 -0.02189 -0.03284 -2.22947 D26 -2.21763 -0.00006 -0.01058 -0.01155 -0.02125 -2.23888 D27 1.95072 0.00138 0.00840 -0.00024 0.01067 1.96139 D28 1.68374 -0.00113 0.02345 0.02928 0.05007 1.73382 D29 -1.60491 -0.00437 -0.03737 -0.05188 -0.09756 -1.70247 D30 1.53677 -0.00510 -0.05117 -0.08865 -0.13541 1.40135 D31 -1.45645 -0.00531 -0.04246 -0.06903 -0.10676 -1.56321 D32 -0.02039 -0.00234 -0.02681 -0.04645 -0.07347 -0.09385 D33 -3.01360 -0.00255 -0.01810 -0.02683 -0.04481 -3.05841 D34 -3.00796 0.00096 0.03623 0.03885 0.07936 -2.92860 D35 0.28201 0.00075 0.04495 0.05847 0.10802 0.39002 D36 1.51523 0.00272 0.03668 0.04090 0.07301 1.58824 D37 -0.23430 -0.00387 -0.03592 -0.05360 -0.07717 -0.31148 D38 3.07688 -0.00066 -0.00858 -0.01456 -0.02263 3.05425 D39 -1.47888 0.00264 0.04436 0.06184 0.10187 -1.37700 D40 3.05478 -0.00395 -0.02825 -0.03266 -0.04831 3.00647 D41 0.08277 -0.00074 -0.00090 0.00638 0.00624 0.08901 D42 -0.09177 -0.00049 -0.01264 -0.00144 -0.01620 -0.10796 D43 1.70330 -0.00192 0.00239 0.01709 0.01313 1.71643 D44 -1.60077 -0.00492 -0.02307 -0.02007 -0.03765 -1.63842 Item Value Threshold Converged? Maximum Force 0.021168 0.000450 NO RMS Force 0.006093 0.000300 NO Maximum Displacement 0.301887 0.001800 NO RMS Displacement 0.080309 0.001200 NO Predicted change in Energy=-3.420406D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737055 -0.523585 -1.394974 2 1 0 0.933628 -0.177849 -2.392100 3 1 0 0.165869 -1.427178 -1.333480 4 6 0 1.479791 -0.016480 -0.340974 5 1 0 2.173873 0.778660 -0.556155 6 6 0 1.255108 -0.313200 0.981334 7 1 0 0.684583 -1.153441 1.282987 8 1 0 1.814190 0.173446 1.758567 9 6 0 -0.737055 0.523585 1.394974 10 1 0 -0.933628 0.177849 2.392100 11 1 0 -0.165869 1.427178 1.333480 12 6 0 -1.479791 0.016480 0.340974 13 1 0 -2.173873 -0.778660 0.556155 14 6 0 -1.255108 0.313200 -0.981334 15 1 0 -0.684583 1.153441 -1.282987 16 1 0 -1.814190 -0.173446 -1.758567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073515 0.000000 3 H 1.070755 1.808577 0.000000 4 C 1.385542 2.128720 2.168301 0.000000 5 H 2.112795 2.413257 3.082537 1.077172 0.000000 6 C 2.441205 3.391419 2.790296 1.373690 2.097656 7 H 2.751535 3.810520 2.681398 2.135951 3.055068 8 H 3.404540 4.257562 3.852235 2.134471 2.419420 9 C 3.324662 4.198228 3.473502 2.866983 3.513612 10 H 4.198228 5.147983 4.202970 3.651308 4.325476 11 H 3.473502 4.202970 3.920470 2.756110 3.076636 12 C 2.866983 3.651308 2.756110 3.037312 3.838622 13 H 3.513612 4.325476 3.076636 3.838622 4.750302 14 C 2.200005 2.649897 2.274225 2.828148 3.486451 15 H 2.201366 2.370880 2.717612 2.634505 2.973132 16 H 2.600702 2.819909 2.381844 3.589501 4.272815 6 7 8 9 10 6 C 0.000000 7 H 1.059480 0.000000 8 H 1.074006 1.806328 0.000000 9 C 2.200005 2.201366 2.600702 0.000000 10 H 2.649897 2.370880 2.819909 1.073515 0.000000 11 H 2.274225 2.717612 2.381844 1.070755 1.808577 12 C 2.828148 2.634505 3.589501 1.385542 2.128720 13 H 3.486451 2.973132 4.272815 2.112795 2.413257 14 C 3.247403 3.322738 4.116695 2.441205 3.391419 15 H 3.322738 3.712215 4.056514 2.751535 3.810520 16 H 4.116695 4.056514 5.065147 3.404540 4.257562 11 12 13 14 15 11 H 0.000000 12 C 2.168301 0.000000 13 H 3.082537 1.077172 0.000000 14 C 2.790296 1.373690 2.097656 0.000000 15 H 2.681398 2.135951 3.055068 1.059480 0.000000 16 H 3.852235 2.134471 2.419420 1.074006 1.806328 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737055 -0.523585 -1.394974 2 1 0 0.933628 -0.177849 -2.392100 3 1 0 0.165869 -1.427178 -1.333480 4 6 0 1.479791 -0.016480 -0.340974 5 1 0 2.173873 0.778660 -0.556155 6 6 0 1.255108 -0.313200 0.981334 7 1 0 0.684583 -1.153441 1.282987 8 1 0 1.814190 0.173446 1.758567 9 6 0 -0.737055 0.523585 1.394974 10 1 0 -0.933628 0.177849 2.392100 11 1 0 -0.165869 1.427178 1.333480 12 6 0 -1.479791 0.016480 0.340974 13 1 0 -2.173873 -0.778660 0.556155 14 6 0 -1.255108 0.313200 -0.981334 15 1 0 -0.684583 1.153441 -1.282987 16 1 0 -1.814190 -0.173446 -1.758567 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6052286 3.5989235 2.2520125 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3557865195 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.26D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_fcm.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.002992 0.000632 0.008521 Ang= 1.04 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -231.592662213 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011461399 -0.005458991 0.009141972 2 1 -0.000208006 -0.000180317 -0.000600616 3 1 0.013832056 -0.006993736 0.001251318 4 6 0.001042716 -0.004108642 -0.005600402 5 1 -0.002641813 0.001422687 -0.000842384 6 6 -0.016437440 -0.000276887 0.008161561 7 1 0.012586683 -0.017640873 -0.000915011 8 1 0.002444384 -0.002182545 -0.001329581 9 6 0.011461399 0.005458991 -0.009141972 10 1 0.000208006 0.000180317 0.000600616 11 1 -0.013832056 0.006993736 -0.001251318 12 6 -0.001042716 0.004108642 0.005600402 13 1 0.002641813 -0.001422687 0.000842384 14 6 0.016437440 0.000276887 -0.008161561 15 1 -0.012586683 0.017640873 0.000915011 16 1 -0.002444384 0.002182545 0.001329581 ------------------------------------------------------------------- Cartesian Forces: Max 0.017640873 RMS 0.007543959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010816435 RMS 0.003516964 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.82D-02 DEPred=-3.42D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.16D+00 DXNew= 1.4270D+00 3.4897D+00 Trust test= 1.12D+00 RLast= 1.16D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01273 0.01999 0.02257 0.02299 0.02646 Eigenvalues --- 0.02844 0.03386 0.03729 0.04462 0.04812 Eigenvalues --- 0.05200 0.05294 0.06658 0.07514 0.08789 Eigenvalues --- 0.09288 0.09524 0.10094 0.11677 0.12024 Eigenvalues --- 0.12116 0.13681 0.13956 0.15769 0.15787 Eigenvalues --- 0.16925 0.31645 0.32338 0.32908 0.36526 Eigenvalues --- 0.36527 0.36942 0.36950 0.36950 0.36951 Eigenvalues --- 0.41531 0.44497 0.44827 0.47401 0.63590 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.29482302D-02 EMin= 1.27286583D-02 Quartic linear search produced a step of 1.04531. Iteration 1 RMS(Cart)= 0.06590025 RMS(Int)= 0.07665827 Iteration 2 RMS(Cart)= 0.03602968 RMS(Int)= 0.02702162 Iteration 3 RMS(Cart)= 0.01605925 RMS(Int)= 0.00434793 Iteration 4 RMS(Cart)= 0.00021070 RMS(Int)= 0.00434355 Iteration 5 RMS(Cart)= 0.00000080 RMS(Int)= 0.00434355 Iteration 1 RMS(Cart)= 0.00153789 RMS(Int)= 0.00130524 Iteration 2 RMS(Cart)= 0.00070802 RMS(Int)= 0.00145806 Iteration 3 RMS(Cart)= 0.00032721 RMS(Int)= 0.00161522 Iteration 4 RMS(Cart)= 0.00015215 RMS(Int)= 0.00170200 Iteration 5 RMS(Cart)= 0.00007141 RMS(Int)= 0.00174525 Iteration 6 RMS(Cart)= 0.00003397 RMS(Int)= 0.00176624 Iteration 7 RMS(Cart)= 0.00001647 RMS(Int)= 0.00177639 Iteration 8 RMS(Cart)= 0.00000818 RMS(Int)= 0.00178131 Iteration 9 RMS(Cart)= 0.00000418 RMS(Int)= 0.00178372 Iteration 10 RMS(Cart)= 0.00000220 RMS(Int)= 0.00178492 Iteration 11 RMS(Cart)= 0.00000119 RMS(Int)= 0.00178552 Iteration 12 RMS(Cart)= 0.00000066 RMS(Int)= 0.00178582 ClnCor: largest displacement from symmetrization is 1.45D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02865 0.00046 0.00158 0.00209 0.00367 2.03232 R2 2.02343 -0.00716 0.07177 -0.03810 0.03376 2.05719 R3 2.61830 -0.00713 0.03646 -0.03869 -0.00214 2.61615 R4 4.15741 -0.00570 0.00049 0.00000 -0.00084 4.15657 R5 4.15998 0.01082 0.35750 0.11107 0.47962 4.63960 R6 4.29766 0.00697 0.38920 0.09241 0.49210 4.78976 R7 2.03556 -0.00048 0.00382 -0.00351 0.00031 2.03587 R8 2.59590 0.00187 0.00680 -0.00253 0.00426 2.60016 R9 2.00213 -0.00413 0.06048 -0.03613 0.02659 2.02871 R10 2.02958 -0.00068 0.00020 -0.00156 -0.00136 2.02822 R11 4.15741 -0.00729 0.00049 0.00000 -0.00084 4.15657 R12 4.29766 0.00344 0.38920 0.08038 0.49210 4.78976 R13 4.15998 0.00716 0.35750 0.10764 0.47962 4.63960 R14 5.13554 0.00949 0.67384 0.13224 0.80612 5.94166 R15 2.02865 0.00046 0.00158 0.00209 0.00367 2.03232 R16 2.02343 -0.01024 0.07177 -0.04104 0.03376 2.05719 R17 2.61830 -0.00720 0.03646 -0.03898 -0.00214 2.61615 R18 2.03556 -0.00048 0.00382 -0.00351 0.00031 2.03587 R19 2.59590 0.00196 0.00680 -0.00211 0.00426 2.60016 R20 2.00213 -0.00151 0.06048 -0.03180 0.02659 2.02871 R21 2.02958 -0.00068 0.00020 -0.00156 -0.00136 2.02822 A1 2.00733 0.00047 -0.02618 0.00800 -0.02036 1.98697 A2 2.08352 0.00078 -0.03360 0.02198 -0.01696 2.06656 A3 1.49087 -0.00250 -0.04757 0.00014 -0.04184 1.44903 A4 2.15451 -0.00211 0.03031 -0.03392 -0.01727 2.13724 A5 1.87074 0.00682 0.18927 0.04303 0.22372 2.09445 A6 1.59947 -0.00126 -0.01594 -0.02267 -0.04318 1.55629 A7 1.26233 -0.00534 -0.18931 -0.03778 -0.21768 1.04466 A8 2.05287 -0.00162 -0.00865 -0.00096 -0.00807 2.04480 A9 2.17186 0.00035 0.00917 -0.01684 -0.01227 2.15959 A10 2.04556 0.00124 -0.00449 0.01236 0.00863 2.05419 A11 2.13347 -0.00050 -0.02126 0.00811 -0.01283 2.12064 A12 2.11016 -0.00109 0.01177 -0.02200 -0.01420 2.09596 A13 1.65685 -0.00342 -0.06736 -0.00576 -0.06737 1.58948 A14 2.01931 0.00094 0.00036 0.00101 -0.00204 2.01727 A15 1.43684 0.00132 -0.05278 0.01436 -0.03738 1.39946 A16 1.32645 -0.00650 -0.17953 -0.04451 -0.21608 1.11037 A17 1.49087 -0.00223 -0.04757 0.00150 -0.04184 1.44903 A18 1.59947 -0.00088 -0.01594 -0.02459 -0.04318 1.55629 A19 2.00733 0.00102 -0.02618 0.01094 -0.02036 1.98697 A20 2.08352 0.00082 -0.03360 0.02388 -0.01696 2.06656 A21 2.15451 -0.00262 0.03031 -0.03668 -0.01727 2.13724 A22 1.26233 -0.00430 -0.18931 -0.03218 -0.21768 1.04466 A23 2.05287 -0.00165 -0.00865 -0.00108 -0.00807 2.04480 A24 2.17186 0.00036 0.00917 -0.01691 -0.01227 2.15959 A25 2.04556 0.00126 -0.00449 0.01259 0.00863 2.05419 A26 1.65685 -0.00390 -0.06736 -0.00251 -0.06737 1.58948 A27 1.79913 0.00649 0.17153 0.04845 0.20985 2.00898 A28 1.43684 0.00097 -0.05278 0.01352 -0.03738 1.39946 A29 2.13347 -0.00006 -0.02126 0.01036 -0.01283 2.12064 A30 2.11016 -0.00112 0.01177 -0.02293 -0.01420 2.09596 A31 2.01931 0.00044 0.00036 -0.00101 -0.00204 2.01727 A32 1.32645 -0.00767 -0.17953 -0.04660 -0.21608 1.11037 D1 -1.73382 0.00006 -0.05234 -0.00640 -0.05202 -1.78584 D2 1.70247 0.00315 0.10198 0.00416 0.11009 1.81257 D3 -0.11093 0.00063 -0.01954 0.01722 -0.00207 -0.11300 D4 0.09385 0.00127 0.07679 0.02207 0.09890 0.19275 D5 3.05841 0.00120 0.04684 -0.01364 0.03348 3.09190 D6 2.92860 -0.00202 -0.08296 0.00830 -0.07074 2.85785 D7 -0.39002 -0.00209 -0.11291 -0.02741 -0.13616 -0.52619 D8 -1.40135 0.00486 0.14155 0.03496 0.16978 -1.23157 D9 1.56321 0.00479 0.11160 -0.00075 0.10437 1.66758 D10 2.23888 -0.00063 0.02221 -0.01746 0.00293 2.24181 D11 0.23551 -0.00074 0.05174 -0.02824 0.02438 0.25989 D12 -1.96139 0.00028 -0.01115 0.00632 -0.00730 -1.96869 D13 -1.94944 -0.00100 0.04617 -0.04944 0.00180 -1.94763 D14 0.22756 -0.00067 0.04871 -0.02642 0.02163 0.24919 D15 2.22947 -0.00030 0.03433 -0.02684 0.00513 2.23460 D16 0.31148 0.00249 0.08067 0.04537 0.12106 0.43254 D17 -3.05425 -0.00097 0.02365 -0.02489 -0.00169 -3.05594 D18 -1.58824 -0.00149 -0.07632 -0.01208 -0.08427 -1.67250 D19 -3.00647 0.00216 0.05050 0.00858 0.05376 -2.95271 D20 -0.08901 -0.00130 -0.00652 -0.06168 -0.06899 -0.15801 D21 1.37700 -0.00182 -0.10649 -0.04887 -0.15157 1.22544 D22 -1.71643 -0.00079 -0.01373 -0.05171 -0.06526 -1.78169 D23 1.63842 0.00273 0.03936 0.01798 0.05368 1.69210 D24 1.94944 0.00134 -0.04617 0.05442 -0.00180 1.94763 D25 -2.22947 0.00063 -0.03433 0.03313 -0.00513 -2.23460 D26 -2.23888 0.00099 -0.02221 0.02369 -0.00293 -2.24181 D27 1.96139 0.00007 0.01115 -0.00211 0.00730 1.96869 D28 1.73382 -0.00048 0.05234 0.00178 0.05202 1.78584 D29 -1.70247 -0.00325 -0.10198 -0.00051 -0.11009 -1.81257 D30 1.40135 -0.00448 -0.14155 -0.03344 -0.16978 1.23157 D31 -1.56321 -0.00442 -0.11160 0.00197 -0.10437 -1.66758 D32 -0.09385 -0.00141 -0.07679 -0.02101 -0.09890 -0.19275 D33 -3.05841 -0.00135 -0.04684 0.01440 -0.03348 -3.09190 D34 -2.92860 0.00147 0.08296 -0.01597 0.07074 -2.85785 D35 0.39002 0.00153 0.11291 0.01944 0.13616 0.52619 D36 1.58824 0.00202 0.07632 0.01146 0.08427 1.67250 D37 -0.31148 -0.00317 -0.08067 -0.04915 -0.12106 -0.43254 D38 3.05425 0.00081 -0.02365 0.02519 0.00169 3.05594 D39 -1.37700 0.00235 0.10649 0.04798 0.15157 -1.22544 D40 3.00647 -0.00284 -0.05050 -0.01262 -0.05376 2.95271 D41 0.08901 0.00114 0.00652 0.06171 0.06899 0.15801 D42 -0.10796 0.00096 -0.01693 0.01735 0.00221 -0.10575 D43 1.71643 0.00067 0.01373 0.05288 0.06526 1.78169 D44 -1.63842 -0.00330 -0.03936 -0.02060 -0.05368 -1.69210 Item Value Threshold Converged? Maximum Force 0.013245 0.000450 NO RMS Force 0.003306 0.000300 NO Maximum Displacement 0.358998 0.001800 NO RMS Displacement 0.107720 0.001200 NO Predicted change in Energy=-2.089160D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698813 -0.593645 -1.369646 2 1 0 0.890444 -0.230846 -2.363760 3 1 0 0.290527 -1.602374 -1.340382 4 6 0 1.424423 -0.055145 -0.320792 5 1 0 2.011018 0.824180 -0.528986 6 6 0 1.229723 -0.396591 0.997819 7 1 0 0.806777 -1.343415 1.275572 8 1 0 1.770589 0.114204 1.771448 9 6 0 -0.698813 0.593645 1.369646 10 1 0 -0.890444 0.230846 2.363760 11 1 0 -0.290527 1.602374 1.340382 12 6 0 -1.424423 0.055145 0.320792 13 1 0 -2.011018 -0.824180 0.528986 14 6 0 -1.229723 0.396591 -0.997819 15 1 0 -0.806777 1.343415 -1.275572 16 1 0 -1.770589 -0.114204 -1.771448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075458 0.000000 3 H 1.088617 1.813365 0.000000 4 C 1.384409 2.118897 2.172372 0.000000 5 H 2.106851 2.394821 3.083281 1.077336 0.000000 6 C 2.434253 3.382721 2.793419 1.375946 2.105193 7 H 2.751543 3.806514 2.678953 2.142313 3.066773 8 H 3.393556 4.241894 3.849768 2.127434 2.419477 9 C 3.296473 4.140512 3.625678 2.790454 3.316795 10 H 4.140512 5.072886 4.298379 3.556293 4.139868 11 H 3.625678 4.298379 4.218356 2.906530 3.065490 12 C 2.790454 3.556293 2.906530 2.922278 3.621573 13 H 3.316795 4.139868 3.065490 3.621573 4.473609 14 C 2.199562 2.598957 2.534634 2.776134 3.302278 15 H 2.455168 2.557931 3.144193 2.801040 2.960906 16 H 2.547401 2.728651 2.578501 3.509415 4.089601 6 7 8 9 10 6 C 0.000000 7 H 1.073549 0.000000 8 H 1.073289 1.816447 0.000000 9 C 2.199562 2.455168 2.547401 0.000000 10 H 2.598957 2.557931 2.728651 1.075458 0.000000 11 H 2.534634 3.144193 2.578501 1.088617 1.813365 12 C 2.776134 2.801040 3.509415 1.384409 2.118897 13 H 3.302278 2.960906 4.089601 2.106851 2.394821 14 C 3.265055 3.513298 4.092732 2.434253 3.382721 15 H 3.513298 4.041157 4.175896 2.751543 3.806514 16 H 4.092732 4.175896 5.014402 3.393556 4.241894 11 12 13 14 15 11 H 0.000000 12 C 2.172372 0.000000 13 H 3.083281 1.077336 0.000000 14 C 2.793419 1.375946 2.105193 0.000000 15 H 2.678953 2.142313 3.066773 1.073549 0.000000 16 H 3.849768 2.127434 2.419477 1.073289 1.816447 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698813 -0.593645 -1.369646 2 1 0 0.890444 -0.230846 -2.363760 3 1 0 0.290527 -1.602374 -1.340382 4 6 0 1.424423 -0.055145 -0.320792 5 1 0 2.011018 0.824180 -0.528986 6 6 0 1.229723 -0.396591 0.997819 7 1 0 0.806777 -1.343415 1.275572 8 1 0 1.770589 0.114204 1.771448 9 6 0 -0.698813 0.593645 1.369646 10 1 0 -0.890444 0.230846 2.363760 11 1 0 -0.290527 1.602374 1.340382 12 6 0 -1.424423 0.055145 0.320792 13 1 0 -2.011018 -0.824180 0.528986 14 6 0 -1.229723 0.396591 -0.997819 15 1 0 -0.806777 1.343415 -1.275572 16 1 0 -1.770589 -0.114204 -1.771448 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5136172 3.6912388 2.3207818 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4808951945 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= 8.02D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_fcm.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 0.002575 0.001557 0.014952 Ang= 1.75 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -231.612743360 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010479095 -0.002956850 0.002443615 2 1 -0.000542047 -0.000648076 -0.000197207 3 1 0.004323261 0.010899633 0.004196235 4 6 0.003766466 -0.003604833 -0.004790945 5 1 -0.001839634 0.000435754 0.000653177 6 6 -0.018011501 0.007297054 0.006904675 7 1 0.004429210 -0.001074287 -0.002101170 8 1 0.003669129 -0.002860548 -0.000143919 9 6 0.010479095 0.002956850 -0.002443615 10 1 0.000542047 0.000648076 0.000197207 11 1 -0.004323261 -0.010899633 -0.004196235 12 6 -0.003766466 0.003604833 0.004790945 13 1 0.001839634 -0.000435754 -0.000653177 14 6 0.018011501 -0.007297054 -0.006904675 15 1 -0.004429210 0.001074287 0.002101170 16 1 -0.003669129 0.002860548 0.000143919 ------------------------------------------------------------------- Cartesian Forces: Max 0.018011501 RMS 0.005797639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009803430 RMS 0.002239805 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.01D-02 DEPred=-2.09D-02 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 1.48D+00 DXNew= 2.4000D+00 4.4507D+00 Trust test= 9.61D-01 RLast= 1.48D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01447 0.01843 0.02270 0.02336 0.02585 Eigenvalues --- 0.02918 0.03354 0.03746 0.04128 0.04287 Eigenvalues --- 0.04745 0.05283 0.06993 0.07248 0.08272 Eigenvalues --- 0.09798 0.10265 0.10375 0.11605 0.12013 Eigenvalues --- 0.12251 0.13564 0.15257 0.15582 0.15633 Eigenvalues --- 0.16476 0.30333 0.31327 0.31744 0.36526 Eigenvalues --- 0.36527 0.36947 0.36950 0.36950 0.36952 Eigenvalues --- 0.40934 0.44505 0.45206 0.47377 0.62576 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.35807529D-03 EMin= 1.44744849D-02 Quartic linear search produced a step of 0.05123. Iteration 1 RMS(Cart)= 0.02021352 RMS(Int)= 0.00044433 Iteration 2 RMS(Cart)= 0.00028702 RMS(Int)= 0.00028792 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00028792 Iteration 1 RMS(Cart)= 0.00014328 RMS(Int)= 0.00012002 Iteration 2 RMS(Cart)= 0.00006558 RMS(Int)= 0.00013407 Iteration 3 RMS(Cart)= 0.00003009 RMS(Int)= 0.00014837 Iteration 4 RMS(Cart)= 0.00001386 RMS(Int)= 0.00015617 Iteration 5 RMS(Cart)= 0.00000642 RMS(Int)= 0.00016000 Iteration 6 RMS(Cart)= 0.00000300 RMS(Int)= 0.00016183 Iteration 7 RMS(Cart)= 0.00000142 RMS(Int)= 0.00016269 Iteration 8 RMS(Cart)= 0.00000068 RMS(Int)= 0.00016310 ClnCor: largest displacement from symmetrization is 1.13D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03232 -0.00013 0.00019 -0.00037 -0.00018 2.03214 R2 2.05719 -0.00980 0.00173 -0.01676 -0.01517 2.04201 R3 2.61615 -0.00406 -0.00011 -0.00315 -0.00328 2.61287 R4 4.15657 -0.00502 -0.00004 0.00000 -0.00034 4.15623 R5 4.63960 0.00068 0.02457 0.02400 0.05275 4.69235 R6 4.78976 -0.00396 0.02521 -0.01420 0.01214 4.80190 R7 2.03587 -0.00077 0.00002 -0.00181 -0.00179 2.03408 R8 2.60016 0.00167 0.00022 0.00429 0.00451 2.60467 R9 2.02871 -0.00277 0.00136 -0.00028 0.00139 2.03010 R10 2.02822 0.00038 -0.00007 0.00131 0.00124 2.02946 R11 4.15657 -0.00567 -0.00004 0.00000 -0.00034 4.15623 R12 4.78976 -0.00305 0.02521 -0.01914 0.01214 4.80190 R13 4.63960 0.00141 0.02457 0.02931 0.05275 4.69235 R14 5.94166 -0.00092 0.04130 0.01051 0.05341 5.99508 R15 2.03232 -0.00013 0.00019 -0.00037 -0.00018 2.03214 R16 2.05719 -0.00951 0.00173 -0.01562 -0.01517 2.04201 R17 2.61615 -0.00387 -0.00011 -0.00328 -0.00328 2.61287 R18 2.03587 -0.00077 0.00002 -0.00181 -0.00179 2.03408 R19 2.60016 0.00150 0.00022 0.00449 0.00451 2.60467 R20 2.02871 -0.00323 0.00136 0.00111 0.00139 2.03010 R21 2.02822 0.00038 -0.00007 0.00131 0.00124 2.02946 A1 1.98697 0.00040 -0.00104 0.00559 0.00445 1.99142 A2 2.06656 0.00117 -0.00087 0.01323 0.01209 2.07865 A3 1.44903 -0.00079 -0.00214 0.00214 0.00122 1.45025 A4 2.13724 -0.00211 -0.00088 -0.02262 -0.02377 2.11348 A5 2.09445 0.00238 0.01146 -0.00115 0.01028 2.10474 A6 1.55629 0.00007 -0.00221 0.01327 0.00972 1.56601 A7 1.04466 -0.00110 -0.01115 0.00558 -0.00621 1.03844 A8 2.04480 0.00023 -0.00041 0.00708 0.00639 2.05119 A9 2.15959 -0.00033 -0.00063 -0.01627 -0.01735 2.14224 A10 2.05419 -0.00004 0.00044 0.00137 0.00164 2.05583 A11 2.12064 -0.00064 -0.00066 -0.01567 -0.01682 2.10382 A12 2.09596 -0.00092 -0.00073 -0.00340 -0.00465 2.09131 A13 1.58948 -0.00189 -0.00345 -0.01194 -0.01288 1.57660 A14 2.01727 0.00045 -0.00010 0.00255 0.00135 2.01862 A15 1.39946 0.00267 -0.00192 0.04569 0.04327 1.44273 A16 1.11037 -0.00343 -0.01107 -0.01299 -0.02357 1.08680 A17 1.44903 -0.00063 -0.00214 0.00371 0.00122 1.45025 A18 1.55629 -0.00050 -0.00221 0.01156 0.00972 1.56601 A19 1.98697 0.00130 -0.00104 0.00757 0.00445 1.99142 A20 2.06656 0.00101 -0.00087 0.01500 0.01209 2.07865 A21 2.13724 -0.00308 -0.00088 -0.02440 -0.02377 2.11348 A22 1.04466 -0.00181 -0.01115 0.00780 -0.00621 1.03844 A23 2.04480 0.00024 -0.00041 0.00709 0.00639 2.05119 A24 2.15959 -0.00031 -0.00063 -0.01623 -0.01735 2.14224 A25 2.05419 -0.00007 0.00044 0.00137 0.00164 2.05583 A26 1.58948 -0.00140 -0.00345 -0.00872 -0.01288 1.57660 A27 2.00898 0.00183 0.01075 0.01465 0.02788 2.03686 A28 1.39946 0.00245 -0.00192 0.04516 0.04327 1.44273 A29 2.12064 0.00028 -0.00066 -0.01305 -0.01682 2.10382 A30 2.09596 -0.00075 -0.00073 -0.00441 -0.00465 2.09131 A31 2.01727 -0.00052 -0.00010 0.00140 0.00135 2.01862 A32 1.11037 -0.00279 -0.01107 -0.01063 -0.02357 1.08680 D1 -1.78584 0.00022 -0.00267 0.01397 0.01172 -1.77412 D2 1.81257 0.00110 0.00564 0.01866 0.02420 1.83677 D3 -0.11300 0.00067 -0.00011 0.01958 0.02133 -0.09167 D4 0.19275 0.00099 0.00507 0.02872 0.03387 0.22662 D5 3.09190 0.00029 0.00172 -0.00874 -0.00699 3.08490 D6 2.85785 -0.00018 -0.00362 0.02137 0.01827 2.87612 D7 -0.52619 -0.00088 -0.00698 -0.01609 -0.02260 -0.54878 D8 -1.23157 0.00196 0.00870 0.02024 0.02814 -1.20343 D9 1.66758 0.00126 0.00535 -0.01722 -0.01272 1.65486 D10 2.24181 -0.00089 0.00015 -0.03698 -0.04036 2.20145 D11 0.25989 -0.00118 0.00125 -0.04456 -0.04753 0.21236 D12 -1.96869 0.00035 -0.00037 -0.02574 -0.02965 -1.99834 D13 -1.94763 -0.00137 0.00009 -0.02579 -0.02647 -1.97410 D14 0.24919 -0.00120 0.00111 -0.04083 -0.04387 0.20532 D15 2.23460 -0.00068 0.00026 -0.01935 -0.02072 2.21389 D16 0.43254 0.00225 0.00620 0.03697 0.04299 0.47552 D17 -3.05594 -0.00143 -0.00009 -0.01874 -0.01867 -3.07462 D18 -1.67250 0.00063 -0.00432 0.02754 0.02429 -1.64821 D19 -2.95271 0.00158 0.00275 0.00004 0.00262 -2.95009 D20 -0.15801 -0.00211 -0.00353 -0.05567 -0.05904 -0.21704 D21 1.22544 -0.00004 -0.00776 -0.00939 -0.01607 1.20936 D22 -1.78169 -0.00098 -0.00334 -0.00894 -0.01186 -1.79355 D23 1.69210 0.00280 0.00275 0.04532 0.04830 1.74040 D24 1.94763 0.00257 -0.00009 0.03018 0.02647 1.97410 D25 -2.23460 0.00178 -0.00026 0.02533 0.02072 -2.21389 D26 -2.24181 0.00197 -0.00015 0.04306 0.04036 -2.20145 D27 1.96869 0.00082 0.00037 0.02991 0.02965 1.99834 D28 1.78584 0.00008 0.00267 -0.01637 -0.01172 1.77412 D29 -1.81257 -0.00134 -0.00564 -0.01592 -0.02420 -1.83677 D30 1.23157 -0.00208 -0.00870 -0.01872 -0.02814 1.20343 D31 -1.66758 -0.00138 -0.00535 0.01852 0.01272 -1.65486 D32 -0.19275 -0.00100 -0.00507 -0.02788 -0.03387 -0.22662 D33 -3.09190 -0.00029 -0.00172 0.00936 0.00699 -3.08490 D34 -2.85785 0.00049 0.00362 -0.02590 -0.01827 -2.87612 D35 0.52619 0.00119 0.00698 0.01134 0.02260 0.54878 D36 1.67250 -0.00066 0.00432 -0.02940 -0.02429 1.64821 D37 -0.43254 -0.00202 -0.00620 -0.03616 -0.04299 -0.47552 D38 3.05594 0.00143 0.00009 0.01825 0.01867 3.07462 D39 -1.22544 0.00001 0.00776 0.00731 0.01607 -1.20936 D40 2.95271 -0.00135 -0.00275 0.00055 -0.00262 2.95009 D41 0.15801 0.00209 0.00353 0.05496 0.05904 0.21704 D42 -0.10575 0.00094 0.00011 0.01754 0.01928 -0.08647 D43 1.78169 0.00070 0.00334 0.00829 0.01186 1.79355 D44 -1.69210 -0.00265 -0.00275 -0.04474 -0.04830 -1.74040 Item Value Threshold Converged? Maximum Force 0.009962 0.000450 NO RMS Force 0.002002 0.000300 NO Maximum Displacement 0.077529 0.001800 NO RMS Displacement 0.020203 0.001200 NO Predicted change in Energy=-1.287934D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700200 -0.591884 -1.353049 2 1 0 0.876249 -0.242076 -2.354571 3 1 0 0.309430 -1.597909 -1.299355 4 6 0 1.439010 -0.056430 -0.314189 5 1 0 2.007167 0.835286 -0.515803 6 6 0 1.230773 -0.401456 1.003912 7 1 0 0.827037 -1.363730 1.259076 8 1 0 1.789549 0.088782 1.779020 9 6 0 -0.700200 0.591884 1.353049 10 1 0 -0.876249 0.242076 2.354571 11 1 0 -0.309430 1.597909 1.299355 12 6 0 -1.439010 0.056430 0.314189 13 1 0 -2.007167 -0.835286 0.515803 14 6 0 -1.230773 0.401456 -1.003912 15 1 0 -0.827037 1.363730 -1.259076 16 1 0 -1.789549 -0.088782 -1.779020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075363 0.000000 3 H 1.080588 1.809156 0.000000 4 C 1.382671 2.124693 2.150037 0.000000 5 H 2.108545 2.412624 3.068665 1.076387 0.000000 6 C 2.423435 3.380902 2.754163 1.378331 2.107571 7 H 2.726725 3.784041 2.620749 2.135113 3.062446 8 H 3.385239 4.246193 3.809472 2.127320 2.422982 9 C 3.268851 4.114258 3.584661 2.788585 3.298740 10 H 4.114258 5.047937 4.259408 3.545674 4.111573 11 H 3.584661 4.259408 4.165278 2.897828 3.040233 12 C 2.788585 3.545674 2.897828 2.947981 3.629275 13 H 3.298740 4.111573 3.040233 3.629275 4.468770 14 C 2.199381 2.584174 2.541058 2.795195 3.303137 15 H 2.483084 2.584551 3.172457 2.836306 2.977318 16 H 2.575541 2.731527 2.629308 3.545472 4.106662 6 7 8 9 10 6 C 0.000000 7 H 1.074282 0.000000 8 H 1.073944 1.818395 0.000000 9 C 2.199381 2.483084 2.575541 0.000000 10 H 2.584174 2.584551 2.731527 1.075363 0.000000 11 H 2.541058 3.172457 2.629308 1.080588 1.809156 12 C 2.795195 2.836306 3.545472 1.382671 2.124693 13 H 3.303137 2.977318 4.106662 2.108545 2.412624 14 C 3.276467 3.531512 4.118838 2.423435 3.380902 15 H 3.531512 4.063998 4.207380 2.726725 3.784041 16 H 4.118838 4.207380 5.049864 3.385239 4.246193 11 12 13 14 15 11 H 0.000000 12 C 2.150037 0.000000 13 H 3.068665 1.076387 0.000000 14 C 2.754163 1.378331 2.107571 0.000000 15 H 2.620749 2.135113 3.062446 1.074282 0.000000 16 H 3.809472 2.127320 2.422982 1.073944 1.818395 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700200 -0.591884 -1.353049 2 1 0 0.876249 -0.242076 -2.354571 3 1 0 0.309430 -1.597909 -1.299355 4 6 0 1.439010 -0.056430 -0.314189 5 1 0 2.007167 0.835286 -0.515803 6 6 0 1.230773 -0.401456 1.003912 7 1 0 0.827037 -1.363730 1.259076 8 1 0 1.789549 0.088782 1.779020 9 6 0 -0.700200 0.591884 1.353049 10 1 0 -0.876249 0.242076 2.354571 11 1 0 -0.309430 1.597909 1.299355 12 6 0 -1.439010 0.056430 0.314189 13 1 0 -2.007167 -0.835286 0.515803 14 6 0 -1.230773 0.401456 -1.003912 15 1 0 -0.827037 1.363730 -1.259076 16 1 0 -1.789549 -0.088782 -1.779020 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5423323 3.6642996 2.3204490 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4857555573 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.99D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_fcm.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000065 0.001459 0.000355 Ang= -0.17 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -231.614413269 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0023 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 -0.008974769 0.000210121 -0.000550392 2 1 0.000301813 -0.000631410 0.000091631 3 1 0.000669806 0.005877080 0.002636639 4 6 -0.001151543 0.000424752 -0.002354113 5 1 -0.000424490 0.000217208 0.000294621 6 6 -0.014171780 0.005710485 0.004101335 7 1 0.002570170 0.000325020 -0.000781372 8 1 0.001395707 -0.001994535 0.000289907 9 6 0.008974769 -0.000210121 0.000550392 10 1 -0.000301813 0.000631410 -0.000091631 11 1 -0.000669806 -0.005877080 -0.002636639 12 6 0.001151543 -0.000424752 0.002354113 13 1 0.000424490 -0.000217208 -0.000294621 14 6 0.014171780 -0.005710485 -0.004101335 15 1 -0.002570170 -0.000325020 0.000781372 16 1 -0.001395707 0.001994535 -0.000289907 ------------------------------------------------------------------- Cartesian Forces: Max 0.014171780 RMS 0.004053275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006503919 RMS 0.001576299 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.67D-03 DEPred=-1.29D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 4.0363D+00 7.1052D-01 Trust test= 1.30D+00 RLast= 2.37D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01468 0.01721 0.02279 0.02284 0.02607 Eigenvalues --- 0.02907 0.03310 0.03646 0.04294 0.04333 Eigenvalues --- 0.04645 0.04867 0.06792 0.07180 0.08169 Eigenvalues --- 0.09716 0.10236 0.10470 0.11525 0.12065 Eigenvalues --- 0.12193 0.13525 0.15262 0.15407 0.15497 Eigenvalues --- 0.16389 0.30238 0.31090 0.31418 0.36526 Eigenvalues --- 0.36540 0.36922 0.36950 0.36950 0.36961 Eigenvalues --- 0.41146 0.43007 0.45132 0.47126 0.57220 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.50463780D-04 EMin= 1.46775086D-02 Quartic linear search produced a step of 0.53169. Iteration 1 RMS(Cart)= 0.01565448 RMS(Int)= 0.00037953 Iteration 2 RMS(Cart)= 0.00025479 RMS(Int)= 0.00028296 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00028296 Iteration 1 RMS(Cart)= 0.00017835 RMS(Int)= 0.00015010 Iteration 2 RMS(Cart)= 0.00008182 RMS(Int)= 0.00016767 Iteration 3 RMS(Cart)= 0.00003766 RMS(Int)= 0.00018565 Iteration 4 RMS(Cart)= 0.00001743 RMS(Int)= 0.00019552 Iteration 5 RMS(Cart)= 0.00000813 RMS(Int)= 0.00020040 Iteration 6 RMS(Cart)= 0.00000384 RMS(Int)= 0.00020275 Iteration 7 RMS(Cart)= 0.00000184 RMS(Int)= 0.00020388 Iteration 8 RMS(Cart)= 0.00000090 RMS(Int)= 0.00020442 ClnCor: largest displacement from symmetrization is 4.64D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03214 -0.00024 -0.00010 -0.00094 -0.00104 2.03111 R2 2.04201 -0.00458 -0.00807 -0.00746 -0.01560 2.02641 R3 2.61287 -0.00147 -0.00175 0.00035 -0.00139 2.61148 R4 4.15623 -0.00591 -0.00018 0.00000 0.00018 4.15641 R5 4.69235 -0.00119 0.02805 0.00734 0.03957 4.73191 R6 4.80190 -0.00370 0.00645 -0.02168 -0.01520 4.78670 R7 2.03408 -0.00010 -0.00095 0.00029 -0.00066 2.03342 R8 2.60467 0.00205 0.00240 0.00606 0.00844 2.61311 R9 2.03010 -0.00199 0.00074 -0.00348 -0.00262 2.02748 R10 2.02946 0.00002 0.00066 -0.00006 0.00060 2.03006 R11 4.15623 -0.00650 -0.00018 0.00000 0.00018 4.15641 R12 4.80190 -0.00322 0.00645 -0.02605 -0.01520 4.78670 R13 4.69235 -0.00062 0.02805 0.01116 0.03957 4.73191 R14 5.99508 -0.00040 0.02840 -0.01241 0.01795 6.01302 R15 2.03214 -0.00024 -0.00010 -0.00094 -0.00104 2.03111 R16 2.04201 -0.00434 -0.00807 -0.00627 -0.01560 2.02641 R17 2.61287 -0.00132 -0.00175 0.00035 -0.00139 2.61148 R18 2.03408 -0.00010 -0.00095 0.00029 -0.00066 2.03342 R19 2.60467 0.00190 0.00240 0.00607 0.00844 2.61311 R20 2.03010 -0.00217 0.00074 -0.00262 -0.00262 2.02748 R21 2.02946 0.00002 0.00066 -0.00006 0.00060 2.03006 A1 1.99142 0.00028 0.00236 0.01031 0.01271 2.00413 A2 2.07865 0.00073 0.00643 0.00784 0.01424 2.09288 A3 1.45025 -0.00019 0.00065 0.01536 0.01651 1.46676 A4 2.11348 -0.00124 -0.01264 -0.01023 -0.02287 2.09061 A5 2.10474 0.00188 0.00547 -0.01001 -0.00610 2.09863 A6 1.56601 -0.00084 0.00517 -0.01624 -0.01088 1.55513 A7 1.03844 -0.00148 -0.00330 0.00931 0.00617 1.04462 A8 2.05119 -0.00003 0.00340 0.00302 0.00625 2.05745 A9 2.14224 0.00043 -0.00923 0.00266 -0.00670 2.13553 A10 2.05583 -0.00028 0.00087 -0.00117 -0.00044 2.05539 A11 2.10382 -0.00062 -0.00894 0.00148 -0.00795 2.09587 A12 2.09131 0.00007 -0.00247 0.00118 -0.00193 2.08938 A13 1.57660 -0.00125 -0.00685 -0.00658 -0.01268 1.56391 A14 2.01862 -0.00032 0.00072 -0.01097 -0.01144 2.00717 A15 1.44273 0.00080 0.02301 0.01846 0.04169 1.48442 A16 1.08680 -0.00297 -0.01253 -0.00503 -0.01760 1.06920 A17 1.45025 -0.00012 0.00065 0.01585 0.01651 1.46676 A18 1.56601 -0.00111 0.00517 -0.01558 -0.01088 1.55513 A19 1.99142 0.00074 0.00236 0.01079 0.01271 2.00413 A20 2.07865 0.00060 0.00643 0.00833 0.01424 2.09288 A21 2.11348 -0.00173 -0.01264 -0.01006 -0.02287 2.09061 A22 1.03844 -0.00197 -0.00330 0.01132 0.00617 1.04462 A23 2.05119 0.00000 0.00340 0.00306 0.00625 2.05745 A24 2.14224 0.00042 -0.00923 0.00264 -0.00670 2.13553 A25 2.05583 -0.00030 0.00087 -0.00119 -0.00044 2.05539 A26 1.57660 -0.00094 -0.00685 -0.00589 -0.01268 1.56391 A27 2.03686 0.00214 0.01482 0.00704 0.02384 2.06071 A28 1.44273 0.00076 0.02301 0.01858 0.04169 1.48442 A29 2.10382 -0.00015 -0.00894 0.00211 -0.00795 2.09587 A30 2.09131 0.00020 -0.00247 0.00128 -0.00193 2.08938 A31 2.01862 -0.00078 0.00072 -0.01077 -0.01144 2.00717 A32 1.08680 -0.00242 -0.01253 -0.00331 -0.01760 1.06920 D1 -1.77412 -0.00060 0.00623 -0.01181 -0.00542 -1.77954 D2 1.83677 -0.00033 0.01287 -0.03174 -0.01888 1.81789 D3 -0.09167 0.00032 0.01134 0.00920 0.02064 -0.07103 D4 0.22662 0.00024 0.01801 -0.00164 0.01639 0.24301 D5 3.08490 0.00068 -0.00372 0.01655 0.01280 3.09770 D6 2.87612 -0.00020 0.00971 0.01956 0.02944 2.90556 D7 -0.54878 0.00025 -0.01201 0.03775 0.02585 -0.52293 D8 -1.20343 0.00099 0.01496 -0.00947 0.00484 -1.19859 D9 1.65486 0.00144 -0.00676 0.00872 0.00125 1.65610 D10 2.20145 -0.00013 -0.02146 -0.00085 -0.02258 2.17887 D11 0.21236 -0.00059 -0.02527 -0.02071 -0.04636 0.16600 D12 -1.99834 0.00074 -0.01577 0.00824 -0.00799 -2.00634 D13 -1.97410 -0.00056 -0.01407 -0.01962 -0.03357 -2.00768 D14 0.20532 -0.00056 -0.02333 -0.01827 -0.04243 0.16288 D15 2.21389 -0.00085 -0.01102 -0.02051 -0.03059 2.18329 D16 0.47552 0.00116 0.02286 -0.01029 0.01223 0.48776 D17 -3.07462 -0.00134 -0.00993 -0.03615 -0.04602 -3.12063 D18 -1.64821 -0.00114 0.01291 -0.01872 -0.00506 -1.65328 D19 -2.95009 0.00165 0.00140 0.00858 0.00968 -2.94041 D20 -0.21704 -0.00086 -0.03139 -0.01728 -0.04857 -0.26562 D21 1.20936 -0.00066 -0.00855 0.00015 -0.00762 1.20174 D22 -1.79355 -0.00090 -0.00631 -0.00740 -0.01332 -1.80687 D23 1.74040 0.00141 0.02568 0.01486 0.04023 1.78063 D24 1.97410 0.00127 0.01407 0.01976 0.03357 2.00768 D25 -2.21389 0.00146 0.01102 0.02065 0.03059 -2.18329 D26 -2.20145 0.00073 0.02146 0.00130 0.02258 -2.17887 D27 1.99834 -0.00004 0.01577 -0.00816 0.00799 2.00634 D28 1.77412 0.00075 -0.00623 0.01048 0.00542 1.77954 D29 -1.83677 0.00010 -0.01287 0.03307 0.01888 -1.81789 D30 1.20343 -0.00106 -0.01496 0.01087 -0.00484 1.19859 D31 -1.65486 -0.00151 0.00676 -0.00739 -0.00125 -1.65610 D32 -0.22662 -0.00025 -0.01801 0.00215 -0.01639 -0.24301 D33 -3.08490 -0.00069 0.00372 -0.01611 -0.01280 -3.09770 D34 -2.87612 0.00043 -0.00971 -0.02183 -0.02944 -2.90556 D35 0.54878 -0.00001 0.01201 -0.04009 -0.02585 0.52293 D36 1.64821 0.00102 -0.01291 0.01745 0.00506 1.65328 D37 -0.47552 -0.00088 -0.02286 0.01220 -0.01223 -0.48776 D38 3.07462 0.00133 0.00993 0.03541 0.04602 3.12063 D39 -1.20936 0.00053 0.00855 -0.00150 0.00762 -1.20174 D40 2.95009 -0.00137 -0.00140 -0.00676 -0.00968 2.94041 D41 0.21704 0.00084 0.03139 0.01645 0.04857 0.26562 D42 -0.08647 0.00037 0.01025 0.00743 0.01793 -0.06854 D43 1.79355 0.00064 0.00631 0.00639 0.01332 1.80687 D44 -1.74040 -0.00127 -0.02568 -0.01335 -0.04023 -1.78063 Item Value Threshold Converged? Maximum Force 0.004794 0.000450 NO RMS Force 0.001018 0.000300 NO Maximum Displacement 0.059973 0.001800 NO RMS Displacement 0.015804 0.001200 NO Predicted change in Energy=-5.983760D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706693 -0.594250 -1.353803 2 1 0 0.878509 -0.262454 -2.361582 3 1 0 0.319111 -1.590365 -1.267619 4 6 0 1.437471 -0.049752 -0.314944 5 1 0 1.995891 0.849226 -0.509526 6 6 0 1.222998 -0.401887 1.004955 7 1 0 0.837900 -1.373707 1.246558 8 1 0 1.802891 0.062503 1.780909 9 6 0 -0.706693 0.594250 1.353803 10 1 0 -0.878509 0.262454 2.361582 11 1 0 -0.319111 1.590365 1.267619 12 6 0 -1.437471 0.049752 0.314944 13 1 0 -1.995891 -0.849226 0.509526 14 6 0 -1.222998 0.401887 -1.004955 15 1 0 -0.837900 1.373707 -1.246558 16 1 0 -1.802891 -0.062503 -1.780909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074815 0.000000 3 H 1.072331 1.809151 0.000000 4 C 1.381934 2.132230 2.128804 0.000000 5 H 2.111506 2.431971 3.055798 1.076037 0.000000 6 C 2.422253 3.386987 2.719206 1.382798 2.110995 7 H 2.717838 3.775606 2.576270 2.133220 3.060424 8 H 3.385172 4.256795 3.771882 2.130430 2.429459 9 C 3.277395 4.129272 3.563238 2.792292 3.292562 10 H 4.129272 5.066647 4.247155 3.553172 4.104843 11 H 3.563238 4.247155 4.117257 2.877511 3.011106 12 C 2.792292 3.553172 2.877511 2.944819 3.620343 13 H 3.292562 4.104843 3.011106 3.620343 4.456178 14 C 2.199475 2.588072 2.533014 2.785353 3.287371 15 H 2.504021 2.620374 3.181955 2.841031 2.974671 16 H 2.600613 2.750830 2.664718 3.556566 4.108334 6 7 8 9 10 6 C 0.000000 7 H 1.072895 0.000000 8 H 1.074262 1.810921 0.000000 9 C 2.199475 2.504021 2.600613 0.000000 10 H 2.588072 2.620374 2.750830 1.074815 0.000000 11 H 2.533014 3.181955 2.664718 1.072331 1.809151 12 C 2.785353 2.841031 3.556566 1.381934 2.132230 13 H 3.287371 2.974671 4.108334 2.111506 2.431971 14 C 3.266295 3.531196 4.127011 2.422253 3.386987 15 H 3.531196 4.070898 4.225942 2.717838 3.775606 16 H 4.127011 4.225942 5.069895 3.385172 4.256795 11 12 13 14 15 11 H 0.000000 12 C 2.128804 0.000000 13 H 3.055798 1.076037 0.000000 14 C 2.719206 1.382798 2.110995 0.000000 15 H 2.576270 2.133220 3.060424 1.072895 0.000000 16 H 3.771882 2.130430 2.429459 1.074262 1.810921 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706693 -0.594250 -1.353803 2 1 0 0.878509 -0.262454 -2.361582 3 1 0 0.319111 -1.590365 -1.267619 4 6 0 1.437471 -0.049752 -0.314944 5 1 0 1.995891 0.849226 -0.509526 6 6 0 1.222998 -0.401887 1.004955 7 1 0 0.837900 -1.373707 1.246558 8 1 0 1.802891 0.062503 1.780909 9 6 0 -0.706693 0.594250 1.353803 10 1 0 -0.878509 0.262454 2.361582 11 1 0 -0.319111 1.590365 1.267619 12 6 0 -1.437471 0.049752 0.314944 13 1 0 -1.995891 -0.849226 0.509526 14 6 0 -1.222998 0.401887 -1.004955 15 1 0 -0.837900 1.373707 -1.246558 16 1 0 -1.802891 -0.062503 -1.780909 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5452927 3.6641067 2.3241670 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5357064404 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.90D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_fcm.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000067 0.000606 -0.000491 Ang= -0.09 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -231.615059123 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0022 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 -0.008963381 0.005323390 0.001936298 2 1 0.000504341 -0.000323385 0.000338313 3 1 -0.001680486 0.000039397 0.000544220 4 6 -0.000956073 0.000981541 0.000927274 5 1 0.000255416 -0.000015786 -0.000009360 6 6 -0.009576721 0.005551127 0.000231758 7 1 0.000399059 -0.000273270 -0.000480571 8 1 -0.000305077 -0.000009593 0.000299806 9 6 0.008963381 -0.005323390 -0.001936298 10 1 -0.000504341 0.000323385 -0.000338313 11 1 0.001680486 -0.000039397 -0.000544220 12 6 0.000956073 -0.000981541 -0.000927274 13 1 -0.000255416 0.000015786 0.000009360 14 6 0.009576721 -0.005551127 -0.000231758 15 1 -0.000399059 0.000273270 0.000480571 16 1 0.000305077 0.000009593 -0.000299806 ------------------------------------------------------------------- Cartesian Forces: Max 0.009576721 RMS 0.003175808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006327476 RMS 0.001266293 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 DE= -6.46D-04 DEPred=-5.98D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 4.0363D+00 6.0533D-01 Trust test= 1.08D+00 RLast= 2.02D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01509 0.01614 0.02230 0.02281 0.02621 Eigenvalues --- 0.02683 0.03324 0.03833 0.04112 0.04291 Eigenvalues --- 0.04664 0.04855 0.06600 0.07168 0.08225 Eigenvalues --- 0.09665 0.10270 0.10598 0.11456 0.12147 Eigenvalues --- 0.12337 0.13436 0.15337 0.15394 0.15477 Eigenvalues --- 0.16725 0.30380 0.31032 0.31709 0.36526 Eigenvalues --- 0.36550 0.36900 0.36950 0.36950 0.36976 Eigenvalues --- 0.41130 0.44209 0.45135 0.48937 0.57371 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.60312285D-04 EMin= 1.50866628D-02 Quartic linear search produced a step of 0.07007. Iteration 1 RMS(Cart)= 0.00733992 RMS(Int)= 0.00004279 Iteration 2 RMS(Cart)= 0.00003949 RMS(Int)= 0.00002683 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002683 Iteration 1 RMS(Cart)= 0.00011628 RMS(Int)= 0.00009760 Iteration 2 RMS(Cart)= 0.00005328 RMS(Int)= 0.00010903 Iteration 3 RMS(Cart)= 0.00002449 RMS(Int)= 0.00012069 Iteration 4 RMS(Cart)= 0.00001130 RMS(Int)= 0.00012706 Iteration 5 RMS(Cart)= 0.00000525 RMS(Int)= 0.00013021 Iteration 6 RMS(Cart)= 0.00000247 RMS(Int)= 0.00013171 Iteration 7 RMS(Cart)= 0.00000117 RMS(Int)= 0.00013243 Iteration 8 RMS(Cart)= 0.00000057 RMS(Int)= 0.00013277 ClnCor: largest displacement from symmetrization is 3.32D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03111 -0.00034 -0.00007 -0.00105 -0.00112 2.02999 R2 2.02641 0.00111 -0.00109 -0.00044 -0.00156 2.02486 R3 2.61148 -0.00051 -0.00010 -0.00176 -0.00186 2.60962 R4 4.15641 -0.00588 0.00001 0.00000 0.00039 4.15680 R5 4.73191 -0.00237 0.00277 -0.00332 0.00203 4.73394 R6 4.78670 -0.00314 -0.00107 -0.01896 -0.01984 4.76687 R7 2.03342 0.00012 -0.00005 0.00018 0.00014 2.03355 R8 2.61311 -0.00172 0.00059 -0.00343 -0.00284 2.61027 R9 2.02748 -0.00004 -0.00018 -0.00137 -0.00153 2.02595 R10 2.03006 0.00005 0.00004 0.00017 0.00021 2.03027 R11 4.15641 -0.00633 0.00001 0.00000 0.00039 4.15680 R12 4.78670 -0.00328 -0.00107 -0.02163 -0.01984 4.76687 R13 4.73191 -0.00220 0.00277 -0.00062 0.00203 4.73394 R14 6.01302 0.00048 0.00126 -0.01662 -0.01388 5.99915 R15 2.03111 -0.00034 -0.00007 -0.00105 -0.00112 2.02999 R16 2.02641 0.00111 -0.00109 0.00017 -0.00156 2.02486 R17 2.61148 -0.00044 -0.00010 -0.00179 -0.00186 2.60962 R18 2.03342 0.00012 -0.00005 0.00018 0.00014 2.03355 R19 2.61311 -0.00182 0.00059 -0.00342 -0.00284 2.61027 R20 2.02748 0.00022 -0.00018 -0.00060 -0.00153 2.02595 R21 2.03006 0.00005 0.00004 0.00017 0.00021 2.03027 A1 2.00413 0.00001 0.00089 0.00254 0.00345 2.00757 A2 2.09288 -0.00047 0.00100 -0.00123 -0.00025 2.09264 A3 1.46676 -0.00018 0.00116 0.00653 0.00811 1.47487 A4 2.09061 0.00019 -0.00160 -0.00023 -0.00178 2.08884 A5 2.09863 0.00119 -0.00043 -0.00959 -0.01061 2.08802 A6 1.55513 -0.00057 -0.00076 0.00065 -0.00014 1.55500 A7 1.04462 -0.00145 0.00043 0.00850 0.00904 1.05365 A8 2.05745 0.00020 0.00044 0.00390 0.00434 2.06179 A9 2.13553 -0.00039 -0.00047 -0.00619 -0.00669 2.12885 A10 2.05539 0.00029 -0.00003 0.00364 0.00362 2.05901 A11 2.09587 -0.00053 -0.00056 -0.00323 -0.00375 2.09212 A12 2.08938 0.00026 -0.00014 0.00461 0.00444 2.09382 A13 1.56391 -0.00100 -0.00089 -0.00848 -0.00899 1.55493 A14 2.00717 -0.00012 -0.00080 -0.00018 -0.00104 2.00614 A15 1.48442 -0.00058 0.00292 0.00438 0.00761 1.49203 A16 1.06920 -0.00215 -0.00123 0.00024 -0.00076 1.06844 A17 1.46676 -0.00014 0.00116 0.00684 0.00811 1.47487 A18 1.55513 -0.00059 -0.00076 0.00080 -0.00014 1.55500 A19 2.00413 0.00016 0.00089 0.00286 0.00345 2.00757 A20 2.09288 -0.00056 0.00100 -0.00101 -0.00025 2.09264 A21 2.09061 0.00007 -0.00160 0.00003 -0.00178 2.08884 A22 1.04462 -0.00161 0.00043 0.00973 0.00904 1.05365 A23 2.05745 0.00022 0.00044 0.00389 0.00434 2.06179 A24 2.13553 -0.00042 -0.00047 -0.00619 -0.00669 2.12885 A25 2.05539 0.00029 -0.00003 0.00364 0.00362 2.05901 A26 1.56391 -0.00086 -0.00089 -0.00777 -0.00899 1.55493 A27 2.06071 0.00213 0.00167 0.00128 0.00433 2.06504 A28 1.48442 -0.00054 0.00292 0.00459 0.00761 1.49203 A29 2.09587 -0.00037 -0.00056 -0.00270 -0.00375 2.09212 A30 2.08938 0.00033 -0.00014 0.00460 0.00444 2.09382 A31 2.00717 -0.00024 -0.00080 -0.00015 -0.00104 2.00614 A32 1.06920 -0.00184 -0.00123 0.00147 -0.00076 1.06844 D1 -1.77954 -0.00037 -0.00038 0.00144 0.00116 -1.77839 D2 1.81789 0.00036 -0.00132 -0.00068 -0.00203 1.81586 D3 -0.07103 0.00006 0.00145 0.00622 0.00791 -0.06311 D4 0.24301 0.00018 0.00115 0.00449 0.00564 0.24865 D5 3.09770 0.00061 0.00090 0.01060 0.01148 3.10919 D6 2.90556 -0.00045 0.00206 0.00771 0.00992 2.91547 D7 -0.52293 -0.00002 0.00181 0.01383 0.01575 -0.50718 D8 -1.19859 0.00068 0.00034 -0.00356 -0.00368 -1.20228 D9 1.65610 0.00111 0.00009 0.00255 0.00215 1.65826 D10 2.17887 -0.00014 -0.00158 -0.00924 -0.01122 2.16765 D11 0.16600 -0.00023 -0.00325 -0.01456 -0.01829 0.14771 D12 -2.00634 -0.00053 -0.00056 -0.01107 -0.01207 -2.01841 D13 -2.00768 0.00007 -0.00235 -0.00566 -0.00816 -2.01584 D14 0.16288 -0.00016 -0.00297 -0.01339 -0.01685 0.14603 D15 2.18329 -0.00038 -0.00214 -0.01083 -0.01308 2.17021 D16 0.48776 0.00089 0.00086 -0.00307 -0.00233 0.48543 D17 -3.12063 -0.00006 -0.00322 -0.00023 -0.00343 -3.12406 D18 -1.65328 -0.00133 -0.00035 -0.00035 -0.00014 -1.65342 D19 -2.94041 0.00131 0.00068 0.00308 0.00362 -2.93680 D20 -0.26562 0.00035 -0.00340 0.00592 0.00252 -0.26310 D21 1.20174 -0.00091 -0.00053 0.00580 0.00580 1.20754 D22 -1.80687 -0.00037 -0.00093 0.00585 0.00498 -1.80189 D23 1.78063 0.00044 0.00282 0.00186 0.00457 1.78520 D24 2.00768 0.00021 0.00235 0.00599 0.00816 2.01584 D25 -2.18329 0.00061 0.00214 0.01125 0.01308 -2.17021 D26 -2.17887 0.00036 0.00158 0.01002 0.01122 -2.16765 D27 2.00634 0.00084 0.00056 0.01168 0.01207 2.01841 D28 1.77954 0.00037 0.00038 -0.00252 -0.00116 1.77839 D29 -1.81789 -0.00050 0.00132 0.00144 0.00203 -1.81586 D30 1.19859 -0.00066 -0.00034 0.00442 0.00368 1.20228 D31 -1.65610 -0.00108 -0.00009 -0.00165 -0.00215 -1.65826 D32 -0.24301 -0.00021 -0.00115 -0.00405 -0.00564 -0.24865 D33 -3.09770 -0.00063 -0.00090 -0.01012 -0.01148 -3.10919 D34 -2.90556 0.00052 -0.00206 -0.00924 -0.00992 -2.91547 D35 0.52293 0.00010 -0.00181 -0.01531 -0.01575 0.50718 D36 1.65328 0.00118 0.00035 -0.00066 0.00014 1.65342 D37 -0.48776 -0.00068 -0.00086 0.00408 0.00233 -0.48543 D38 3.12063 0.00005 0.00322 -0.00013 0.00343 3.12406 D39 -1.20174 0.00077 0.00053 -0.00676 -0.00580 -1.20754 D40 2.94041 -0.00109 -0.00068 -0.00202 -0.00362 2.93680 D41 0.26562 -0.00036 0.00340 -0.00623 -0.00252 0.26310 D42 -0.06854 -0.00002 0.00126 0.00528 0.00677 -0.06177 D43 1.80687 0.00018 0.00093 -0.00639 -0.00498 1.80189 D44 -1.78063 -0.00036 -0.00282 -0.00111 -0.00457 -1.78520 Item Value Threshold Converged? Maximum Force 0.001776 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 0.030616 0.001800 NO RMS Displacement 0.007285 0.001200 NO Predicted change in Energy=-7.366888D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706477 -0.591120 -1.347548 2 1 0 0.879759 -0.266878 -2.356901 3 1 0 0.311816 -1.582649 -1.251418 4 6 0 1.439607 -0.043675 -0.313213 5 1 0 1.999657 0.854322 -0.508036 6 6 0 1.226286 -0.401293 1.003820 7 1 0 0.842393 -1.374675 1.237314 8 1 0 1.804520 0.057020 1.784764 9 6 0 -0.706477 0.591120 1.347548 10 1 0 -0.879759 0.266878 2.356901 11 1 0 -0.311816 1.582649 1.251418 12 6 0 -1.439607 0.043675 0.313213 13 1 0 -1.999657 -0.854322 0.508036 14 6 0 -1.226286 0.401293 -1.003820 15 1 0 -0.842393 1.374675 -1.237314 16 1 0 -1.804520 -0.057020 -1.784764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074222 0.000000 3 H 1.071508 1.809947 0.000000 4 C 1.380951 2.130707 2.126167 0.000000 5 H 2.113385 2.435069 3.056183 1.076109 0.000000 6 C 2.415609 3.381212 2.705172 1.381293 2.111962 7 H 2.704430 3.761249 2.553146 2.128934 3.058421 8 H 3.381887 4.255993 3.759665 2.131855 2.435304 9 C 3.264608 4.120102 3.537911 2.786892 3.291751 10 H 4.120102 5.059716 4.226176 3.550410 4.104143 11 H 3.537911 4.226176 4.083163 2.856656 2.994836 12 C 2.786892 3.550410 2.856656 2.947866 3.627690 13 H 3.291751 4.104143 2.994836 3.627690 4.466137 14 C 2.199682 2.590889 2.522516 2.789610 3.295109 15 H 2.505094 2.629444 3.174612 2.841338 2.979909 16 H 2.604136 2.752587 2.662871 3.562303 4.114892 6 7 8 9 10 6 C 0.000000 7 H 1.072085 0.000000 8 H 1.074374 1.809735 0.000000 9 C 2.199682 2.505094 2.604136 0.000000 10 H 2.590889 2.629444 2.752587 1.074222 0.000000 11 H 2.522516 3.174612 2.662871 1.071508 1.809947 12 C 2.789610 2.841338 3.562303 1.380951 2.130707 13 H 3.295109 2.979909 4.114892 2.113385 2.435069 14 C 3.269537 3.529331 4.132857 2.415609 3.381212 15 H 3.529331 4.064630 4.227922 2.704430 3.761249 16 H 4.132857 4.227922 5.077372 3.381887 4.255993 11 12 13 14 15 11 H 0.000000 12 C 2.126167 0.000000 13 H 3.056183 1.076109 0.000000 14 C 2.705172 1.381293 2.111962 0.000000 15 H 2.553146 2.128934 3.058421 1.072085 0.000000 16 H 3.759665 2.131855 2.435304 1.074374 1.809735 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706477 -0.591120 -1.347548 2 1 0 0.879759 -0.266878 -2.356901 3 1 0 0.311816 -1.582649 -1.251418 4 6 0 1.439607 -0.043675 -0.313213 5 1 0 1.999657 0.854322 -0.508036 6 6 0 1.226286 -0.401293 1.003820 7 1 0 0.842393 -1.374675 1.237314 8 1 0 1.804520 0.057020 1.784764 9 6 0 -0.706477 0.591120 1.347548 10 1 0 -0.879759 0.266878 2.356901 11 1 0 -0.311816 1.582649 1.251418 12 6 0 -1.439607 0.043675 0.313213 13 1 0 -1.999657 -0.854322 0.508036 14 6 0 -1.226286 0.401293 -1.003820 15 1 0 -0.842393 1.374675 -1.237314 16 1 0 -1.804520 -0.057020 -1.784764 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5642126 3.6608851 2.3287981 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7206161927 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.78D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_fcm.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000184 0.000091 -0.000805 Ang= -0.10 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -231.615148216 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009112697 0.005710645 0.000857278 2 1 0.000189659 -0.000311626 -0.000161855 3 1 -0.001212976 -0.000701483 0.000122067 4 6 -0.000581845 0.000914707 0.000521495 5 1 0.000103323 -0.000149921 -0.000109245 6 6 -0.009657566 0.005491059 0.001685603 7 1 0.000102505 -0.000771234 -0.000103129 8 1 -0.000408027 0.000242895 0.000094690 9 6 0.009112697 -0.005710645 -0.000857278 10 1 -0.000189659 0.000311626 0.000161855 11 1 0.001212976 0.000701483 -0.000122067 12 6 0.000581845 -0.000914707 -0.000521495 13 1 -0.000103323 0.000149921 0.000109245 14 6 0.009657566 -0.005491059 -0.001685603 15 1 -0.000102505 0.000771234 0.000103129 16 1 0.000408027 -0.000242895 -0.000094690 ------------------------------------------------------------------- Cartesian Forces: Max 0.009657566 RMS 0.003208903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006478103 RMS 0.001248306 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -8.91D-05 DEPred=-7.37D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 7.09D-02 DXNew= 4.0363D+00 2.1270D-01 Trust test= 1.21D+00 RLast= 7.09D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01338 0.01569 0.02205 0.02280 0.02466 Eigenvalues --- 0.02628 0.03272 0.03756 0.03980 0.04284 Eigenvalues --- 0.04820 0.05220 0.06282 0.07171 0.08263 Eigenvalues --- 0.09649 0.10293 0.10657 0.11433 0.12027 Eigenvalues --- 0.12144 0.13576 0.15303 0.15446 0.15514 Eigenvalues --- 0.17419 0.30349 0.31000 0.31628 0.36526 Eigenvalues --- 0.36560 0.36950 0.36950 0.36951 0.37081 Eigenvalues --- 0.41148 0.44051 0.45101 0.49693 0.61791 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-2.04748674D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.25490 -0.25490 Iteration 1 RMS(Cart)= 0.00343672 RMS(Int)= 0.00001735 Iteration 2 RMS(Cart)= 0.00001390 RMS(Int)= 0.00001218 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001218 Iteration 1 RMS(Cart)= 0.00005882 RMS(Int)= 0.00004934 Iteration 2 RMS(Cart)= 0.00002694 RMS(Int)= 0.00005512 Iteration 3 RMS(Cart)= 0.00001238 RMS(Int)= 0.00006101 Iteration 4 RMS(Cart)= 0.00000571 RMS(Int)= 0.00006424 Iteration 5 RMS(Cart)= 0.00000265 RMS(Int)= 0.00006582 Iteration 6 RMS(Cart)= 0.00000124 RMS(Int)= 0.00006658 Iteration 7 RMS(Cart)= 0.00000059 RMS(Int)= 0.00006694 ClnCor: largest displacement from symmetrization is 1.80D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02999 0.00009 -0.00029 0.00028 0.00000 2.02998 R2 2.02486 0.00129 -0.00040 0.00147 0.00107 2.02592 R3 2.60962 0.00056 -0.00047 0.00081 0.00034 2.60996 R4 4.15680 -0.00601 0.00010 0.00000 0.00026 4.15706 R5 4.73394 -0.00236 0.00052 0.00385 0.00579 4.73973 R6 4.76687 -0.00275 -0.00506 -0.00533 -0.01032 4.75655 R7 2.03355 -0.00005 0.00003 -0.00032 -0.00028 2.03327 R8 2.61027 0.00027 -0.00072 0.00065 -0.00007 2.61019 R9 2.02595 0.00046 -0.00039 0.00070 0.00031 2.02626 R10 2.03027 -0.00005 0.00005 -0.00011 -0.00006 2.03021 R11 4.15680 -0.00648 0.00010 0.00000 0.00026 4.15706 R12 4.76687 -0.00296 -0.00506 -0.00684 -0.01032 4.75655 R13 4.73394 -0.00240 0.00052 0.00535 0.00579 4.73973 R14 5.99915 0.00081 -0.00354 0.00002 -0.00263 5.99652 R15 2.02999 0.00009 -0.00029 0.00028 0.00000 2.02998 R16 2.02486 0.00111 -0.00040 0.00177 0.00107 2.02592 R17 2.60962 0.00064 -0.00047 0.00081 0.00034 2.60996 R18 2.03355 -0.00005 0.00003 -0.00032 -0.00028 2.03327 R19 2.61027 0.00018 -0.00072 0.00066 -0.00007 2.61019 R20 2.02595 0.00078 -0.00039 0.00117 0.00031 2.02626 R21 2.03027 -0.00005 0.00005 -0.00011 -0.00006 2.03021 A1 2.00757 -0.00018 0.00088 0.00037 0.00126 2.00883 A2 2.09264 0.00017 -0.00006 0.00244 0.00238 2.09502 A3 1.47487 -0.00019 0.00207 0.00476 0.00703 1.48190 A4 2.08884 -0.00021 -0.00045 -0.00099 -0.00144 2.08740 A5 2.08802 0.00155 -0.00270 -0.00339 -0.00642 2.08160 A6 1.55500 -0.00078 -0.00003 -0.00418 -0.00419 1.55080 A7 1.05365 -0.00169 0.00230 0.00245 0.00480 1.05845 A8 2.06179 -0.00023 0.00111 -0.00036 0.00075 2.06254 A9 2.12885 0.00030 -0.00170 0.00034 -0.00139 2.12745 A10 2.05901 0.00002 0.00092 0.00134 0.00227 2.06127 A11 2.09212 -0.00058 -0.00096 -0.00046 -0.00138 2.09074 A12 2.09382 0.00017 0.00113 0.00130 0.00243 2.09625 A13 1.55493 -0.00062 -0.00229 -0.00162 -0.00372 1.55120 A14 2.00614 0.00005 -0.00026 -0.00041 -0.00067 2.00547 A15 1.49203 -0.00084 0.00194 -0.00328 -0.00117 1.49086 A16 1.06844 -0.00211 -0.00019 -0.00237 -0.00245 1.06599 A17 1.47487 -0.00019 0.00207 0.00491 0.00703 1.48190 A18 1.55500 -0.00078 -0.00003 -0.00406 -0.00419 1.55080 A19 2.00757 -0.00011 0.00088 0.00054 0.00126 2.00883 A20 2.09264 0.00010 -0.00006 0.00254 0.00238 2.09502 A21 2.08884 -0.00026 -0.00045 -0.00082 -0.00144 2.08740 A22 1.05365 -0.00184 0.00230 0.00314 0.00480 1.05845 A23 2.06179 -0.00022 0.00111 -0.00037 0.00075 2.06254 A24 2.12885 0.00028 -0.00170 0.00035 -0.00139 2.12745 A25 2.05901 0.00002 0.00092 0.00135 0.00227 2.06127 A26 1.55493 -0.00055 -0.00229 -0.00127 -0.00372 1.55120 A27 2.06504 0.00205 0.00110 0.00303 0.00495 2.06999 A28 1.49203 -0.00079 0.00194 -0.00312 -0.00117 1.49086 A29 2.09212 -0.00051 -0.00096 -0.00025 -0.00138 2.09074 A30 2.09382 0.00024 0.00113 0.00135 0.00243 2.09625 A31 2.00614 0.00000 -0.00026 -0.00035 -0.00067 2.00547 A32 1.06844 -0.00190 -0.00019 -0.00169 -0.00245 1.06599 D1 -1.77839 -0.00052 0.00029 -0.00269 -0.00236 -1.78075 D2 1.81586 -0.00007 -0.00052 -0.00747 -0.00801 1.80785 D3 -0.06311 -0.00002 0.00202 0.00175 0.00385 -0.05926 D4 0.24865 -0.00003 0.00144 -0.00054 0.00090 0.24956 D5 3.10919 0.00034 0.00293 0.00511 0.00802 3.11720 D6 2.91547 -0.00061 0.00253 0.00389 0.00648 2.92195 D7 -0.50718 -0.00023 0.00402 0.00953 0.01360 -0.49358 D8 -1.20228 0.00065 -0.00094 -0.00340 -0.00459 -1.20686 D9 1.65826 0.00103 0.00055 0.00224 0.00253 1.66079 D10 2.16765 -0.00016 -0.00286 -0.00138 -0.00435 2.16330 D11 0.14771 -0.00010 -0.00466 -0.00403 -0.00882 0.13890 D12 -2.01841 0.00013 -0.00308 0.00124 -0.00199 -2.02040 D13 -2.01584 0.00020 -0.00208 -0.00345 -0.00560 -2.02144 D14 0.14603 -0.00006 -0.00430 -0.00351 -0.00794 0.13809 D15 2.17021 -0.00015 -0.00334 -0.00513 -0.00850 2.16171 D16 0.48543 0.00080 -0.00059 -0.00163 -0.00229 0.48314 D17 -3.12406 -0.00005 -0.00087 -0.00070 -0.00156 -3.12562 D18 -1.65342 -0.00139 -0.00004 -0.00552 -0.00527 -1.65869 D19 -2.93680 0.00114 0.00092 0.00374 0.00459 -2.93221 D20 -0.26310 0.00029 0.00064 0.00467 0.00532 -0.25778 D21 1.20754 -0.00106 0.00148 -0.00015 0.00160 1.20915 D22 -1.80189 -0.00056 0.00127 -0.00208 -0.00079 -1.80268 D23 1.78520 0.00021 0.00116 -0.00341 -0.00230 1.78290 D24 2.01584 0.00000 0.00208 0.00359 0.00560 2.02144 D25 -2.17021 0.00029 0.00334 0.00527 0.00850 -2.16171 D26 -2.16765 0.00029 0.00286 0.00168 0.00435 -2.16330 D27 2.01841 0.00009 0.00308 -0.00101 0.00199 2.02040 D28 1.77839 0.00051 -0.00029 0.00211 0.00236 1.78075 D29 -1.81586 -0.00009 0.00052 0.00791 0.00801 -1.80785 D30 1.20228 -0.00067 0.00094 0.00389 0.00459 1.20686 D31 -1.65826 -0.00104 -0.00055 -0.00176 -0.00253 -1.66079 D32 -0.24865 0.00001 -0.00144 0.00079 -0.00090 -0.24956 D33 -3.10919 -0.00036 -0.00293 -0.00486 -0.00802 -3.11720 D34 -2.91547 0.00070 -0.00253 -0.00471 -0.00648 -2.92195 D35 0.50718 0.00033 -0.00402 -0.01036 -0.01360 0.49358 D36 1.65342 0.00129 0.00004 0.00499 0.00527 1.65869 D37 -0.48543 -0.00063 0.00059 0.00228 0.00229 -0.48314 D38 3.12406 0.00003 0.00087 0.00055 0.00156 3.12562 D39 -1.20754 0.00096 -0.00148 -0.00039 -0.00160 -1.20915 D40 2.93680 -0.00096 -0.00092 -0.00311 -0.00459 2.93221 D41 0.26310 -0.00030 -0.00064 -0.00483 -0.00532 0.25778 D42 -0.06177 -0.00005 0.00173 0.00134 0.00314 -0.05862 D43 1.80189 0.00038 -0.00127 0.00174 0.00079 1.80268 D44 -1.78520 -0.00018 -0.00116 0.00382 0.00230 -1.78290 Item Value Threshold Converged? Maximum Force 0.001110 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.009417 0.001800 NO RMS Displacement 0.003417 0.001200 NO Predicted change in Energy=-2.327494D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707401 -0.590501 -1.348494 2 1 0 0.882176 -0.271391 -2.359222 3 1 0 0.307629 -1.580030 -1.246740 4 6 0 1.438018 -0.040174 -0.313668 5 1 0 1.998936 0.857038 -0.508791 6 6 0 1.225429 -0.401295 1.002485 7 1 0 0.844140 -1.376750 1.232331 8 1 0 1.800438 0.055965 1.786378 9 6 0 -0.707401 0.590501 1.348494 10 1 0 -0.882176 0.271391 2.359222 11 1 0 -0.307629 1.580030 1.246740 12 6 0 -1.438018 0.040174 0.313668 13 1 0 -1.998936 -0.857038 0.508791 14 6 0 -1.225429 0.401295 -1.002485 15 1 0 -0.844140 1.376750 -1.232331 16 1 0 -1.800438 -0.055965 -1.786378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074221 0.000000 3 H 1.072072 1.811149 0.000000 4 C 1.381132 2.132302 2.125925 0.000000 5 H 2.113890 2.438155 3.056859 1.075961 0.000000 6 C 2.414799 3.381682 2.700146 1.381254 2.113213 7 H 2.701396 3.757994 2.544594 2.128201 3.058572 8 H 3.382318 4.258682 3.755631 2.133257 2.439041 9 C 3.266522 4.125139 3.532241 2.786279 3.293145 10 H 4.125139 5.066682 4.224495 3.553128 4.107224 11 H 3.532241 4.224495 4.072095 2.847317 2.987448 12 C 2.786279 3.553128 2.847317 2.944756 3.627169 13 H 3.293145 4.107224 2.987448 3.627169 4.467271 14 C 2.199821 2.595234 2.517057 2.786272 3.293625 15 H 2.508156 2.639398 3.173220 2.838989 2.979378 16 H 2.601293 2.751541 2.656676 3.557629 4.111088 6 7 8 9 10 6 C 0.000000 7 H 1.072251 0.000000 8 H 1.074342 1.809460 0.000000 9 C 2.199821 2.508156 2.601293 0.000000 10 H 2.595234 2.639398 2.751541 1.074221 0.000000 11 H 2.517057 3.173220 2.656676 1.072072 1.811149 12 C 2.786272 2.838989 3.557629 1.381132 2.132302 13 H 3.293625 2.979378 4.111088 2.113890 2.438155 14 C 3.266614 3.526892 4.129514 2.414799 3.381682 15 H 3.526892 4.062833 4.225029 2.701396 3.757994 16 H 4.129514 4.225029 5.073798 3.382318 4.258682 11 12 13 14 15 11 H 0.000000 12 C 2.125925 0.000000 13 H 3.056859 1.075961 0.000000 14 C 2.700146 1.381254 2.113213 0.000000 15 H 2.544594 2.128201 3.058572 1.072251 0.000000 16 H 3.755631 2.133257 2.439041 1.074342 1.809460 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707401 -0.590501 -1.348494 2 1 0 0.882176 -0.271391 -2.359222 3 1 0 0.307629 -1.580030 -1.246740 4 6 0 1.438018 -0.040174 -0.313668 5 1 0 1.998936 0.857038 -0.508791 6 6 0 1.225429 -0.401295 1.002485 7 1 0 0.844140 -1.376750 1.232331 8 1 0 1.800438 0.055965 1.786378 9 6 0 -0.707401 0.590501 1.348494 10 1 0 -0.882176 0.271391 2.359222 11 1 0 -0.307629 1.580030 1.246740 12 6 0 -1.438018 0.040174 0.313668 13 1 0 -1.998936 -0.857038 0.508791 14 6 0 -1.225429 0.401295 -1.002485 15 1 0 -0.844140 1.376750 -1.232331 16 1 0 -1.800438 -0.055965 -1.786378 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5650850 3.6638951 2.3312211 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7643930245 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.74D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_fcm.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000205 -0.000048 -0.000358 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -231.615178950 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009548313 0.005569794 0.001613100 2 1 0.000056236 -0.000149987 -0.000046191 3 1 -0.000631600 -0.000461001 -0.000183321 4 6 0.000063481 0.000140482 0.000220150 5 1 0.000035615 -0.000022314 -0.000033382 6 6 -0.009731372 0.005448683 0.001900746 7 1 0.000026349 -0.000592021 -0.000054817 8 1 -0.000196819 0.000281158 -0.000088243 9 6 0.009548313 -0.005569794 -0.001613100 10 1 -0.000056236 0.000149987 0.000046191 11 1 0.000631600 0.000461001 0.000183321 12 6 -0.000063481 -0.000140482 -0.000220150 13 1 -0.000035615 0.000022314 0.000033382 14 6 0.009731372 -0.005448683 -0.001900746 15 1 -0.000026349 0.000592021 0.000054817 16 1 0.000196819 -0.000281158 0.000088243 ------------------------------------------------------------------- Cartesian Forces: Max 0.009731372 RMS 0.003253353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006331290 RMS 0.001202126 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -3.07D-05 DEPred=-2.33D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 4.49D-02 DXNew= 4.0363D+00 1.3455D-01 Trust test= 1.32D+00 RLast= 4.49D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01397 0.01586 0.02210 0.02278 0.02397 Eigenvalues --- 0.02630 0.03216 0.03510 0.03927 0.04272 Eigenvalues --- 0.04753 0.04996 0.06082 0.07147 0.08294 Eigenvalues --- 0.09647 0.09857 0.10390 0.11465 0.12145 Eigenvalues --- 0.12167 0.13549 0.15306 0.15414 0.15518 Eigenvalues --- 0.17543 0.30369 0.30950 0.31779 0.36526 Eigenvalues --- 0.36570 0.36935 0.36950 0.36950 0.37084 Eigenvalues --- 0.41122 0.43620 0.45101 0.49983 0.58712 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-9.53280381D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.39968 -0.44641 0.04674 Iteration 1 RMS(Cart)= 0.00158144 RMS(Int)= 0.00000412 Iteration 2 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000321 Iteration 1 RMS(Cart)= 0.00002934 RMS(Int)= 0.00002459 Iteration 2 RMS(Cart)= 0.00001343 RMS(Int)= 0.00002747 Iteration 3 RMS(Cart)= 0.00000617 RMS(Int)= 0.00003041 Iteration 4 RMS(Cart)= 0.00000284 RMS(Int)= 0.00003201 Iteration 5 RMS(Cart)= 0.00000132 RMS(Int)= 0.00003280 Iteration 6 RMS(Cart)= 0.00000062 RMS(Int)= 0.00003317 ClnCor: largest displacement from symmetrization is 7.70D-04 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02998 0.00001 0.00005 -0.00010 -0.00005 2.02993 R2 2.02592 0.00083 0.00050 0.00089 0.00138 2.02731 R3 2.60996 0.00031 0.00022 0.00017 0.00039 2.61035 R4 4.15706 -0.00587 0.00009 0.00000 0.00018 4.15724 R5 4.73973 -0.00236 0.00222 0.00009 0.00301 4.74274 R6 4.75655 -0.00261 -0.00320 -0.00197 -0.00517 4.75138 R7 2.03327 0.00001 -0.00012 0.00009 -0.00003 2.03324 R8 2.61019 0.00012 0.00010 -0.00035 -0.00025 2.60994 R9 2.02626 0.00040 0.00020 0.00046 0.00066 2.02692 R10 2.03021 -0.00005 -0.00003 -0.00017 -0.00020 2.03001 R11 4.15706 -0.00633 0.00009 0.00000 0.00018 4.15724 R12 4.75655 -0.00273 -0.00320 -0.00269 -0.00517 4.75138 R13 4.73973 -0.00241 0.00222 0.00079 0.00301 4.74274 R14 5.99652 0.00070 -0.00040 -0.00119 -0.00116 5.99536 R15 2.02998 0.00001 0.00005 -0.00010 -0.00005 2.02993 R16 2.02592 0.00065 0.00050 0.00105 0.00138 2.02731 R17 2.60996 0.00040 0.00022 0.00017 0.00039 2.61035 R18 2.03327 0.00001 -0.00012 0.00009 -0.00003 2.03324 R19 2.61019 0.00003 0.00010 -0.00035 -0.00025 2.60994 R20 2.02626 0.00065 0.00020 0.00068 0.00066 2.02692 R21 2.03021 -0.00005 -0.00003 -0.00017 -0.00020 2.03001 A1 2.00883 -0.00015 0.00034 -0.00135 -0.00100 2.00783 A2 2.09502 0.00010 0.00096 -0.00081 0.00015 2.09517 A3 1.48190 -0.00035 0.00243 0.00032 0.00283 1.48473 A4 2.08740 -0.00022 -0.00049 0.00190 0.00141 2.08881 A5 2.08160 0.00165 -0.00207 -0.00135 -0.00360 2.07801 A6 1.55080 -0.00063 -0.00167 0.00118 -0.00042 1.55038 A7 1.05845 -0.00171 0.00149 0.00091 0.00245 1.06090 A8 2.06254 -0.00014 0.00010 -0.00049 -0.00039 2.06215 A9 2.12745 0.00023 -0.00024 0.00050 0.00024 2.12769 A10 2.06127 -0.00005 0.00074 -0.00011 0.00063 2.06190 A11 2.09074 -0.00051 -0.00038 -0.00028 -0.00064 2.09010 A12 2.09625 0.00001 0.00076 -0.00066 0.00010 2.09636 A13 1.55120 -0.00057 -0.00107 0.00075 -0.00027 1.55093 A14 2.00547 0.00013 -0.00022 0.00146 0.00124 2.00670 A15 1.49086 -0.00072 -0.00082 -0.00296 -0.00369 1.48717 A16 1.06599 -0.00204 -0.00094 -0.00034 -0.00124 1.06475 A17 1.48190 -0.00037 0.00243 0.00037 0.00283 1.48473 A18 1.55080 -0.00064 -0.00167 0.00131 -0.00042 1.55038 A19 2.00883 -0.00011 0.00034 -0.00131 -0.00100 2.00783 A20 2.09502 0.00002 0.00096 -0.00080 0.00015 2.09517 A21 2.08740 -0.00025 -0.00049 0.00203 0.00141 2.08881 A22 1.05845 -0.00189 0.00149 0.00124 0.00245 1.06090 A23 2.06254 -0.00013 0.00010 -0.00049 -0.00039 2.06215 A24 2.12745 0.00022 -0.00024 0.00050 0.00024 2.12769 A25 2.06127 -0.00005 0.00074 -0.00011 0.00063 2.06190 A26 1.55120 -0.00052 -0.00107 0.00085 -0.00027 1.55093 A27 2.06999 0.00189 0.00177 0.00017 0.00235 2.07234 A28 1.49086 -0.00067 -0.00082 -0.00287 -0.00369 1.48717 A29 2.09074 -0.00048 -0.00038 -0.00021 -0.00064 2.09010 A30 2.09625 0.00009 0.00076 -0.00061 0.00010 2.09636 A31 2.00547 0.00010 -0.00022 0.00152 0.00124 2.00670 A32 1.06599 -0.00183 -0.00094 -0.00002 -0.00124 1.06475 D1 -1.78075 -0.00041 -0.00100 0.00003 -0.00096 -1.78170 D2 1.80785 0.00019 -0.00311 0.00086 -0.00226 1.80558 D3 -0.05926 -0.00003 0.00117 -0.00118 0.00000 -0.05926 D4 0.24956 0.00000 0.00010 0.00095 0.00105 0.25061 D5 3.11720 0.00016 0.00267 0.00049 0.00315 3.12036 D6 2.92195 -0.00070 0.00213 -0.00001 0.00215 2.92411 D7 -0.49358 -0.00054 0.00470 -0.00047 0.00425 -0.48933 D8 -1.20686 0.00078 -0.00166 -0.00017 -0.00196 -1.20882 D9 1.66079 0.00094 0.00091 -0.00063 0.00014 1.66093 D10 2.16330 -0.00013 -0.00122 0.00113 -0.00006 2.16324 D11 0.13890 -0.00004 -0.00267 0.00275 0.00009 0.13899 D12 -2.02040 0.00007 -0.00023 0.00016 -0.00007 -2.02047 D13 -2.02144 0.00023 -0.00186 0.00248 0.00064 -2.02080 D14 0.13809 -0.00003 -0.00238 0.00284 0.00050 0.13860 D15 2.16171 0.00004 -0.00279 0.00298 0.00024 2.16195 D16 0.48314 0.00087 -0.00081 0.00176 0.00092 0.48406 D17 -3.12562 0.00002 -0.00046 0.00340 0.00294 -3.12268 D18 -1.65869 -0.00115 -0.00210 0.00047 -0.00150 -1.66019 D19 -2.93221 0.00102 0.00166 0.00124 0.00287 -2.92934 D20 -0.25778 0.00017 0.00201 0.00288 0.00489 -0.25289 D21 1.20915 -0.00100 0.00037 -0.00005 0.00045 1.20960 D22 -1.80268 -0.00050 -0.00055 -0.00007 -0.00060 -1.80328 D23 1.78290 0.00033 -0.00113 -0.00111 -0.00226 1.78064 D24 2.02144 -0.00005 0.00186 -0.00255 -0.00064 2.02080 D25 -2.16171 0.00007 0.00279 -0.00308 -0.00024 -2.16195 D26 -2.16330 0.00025 0.00122 -0.00114 0.00006 -2.16324 D27 2.02040 0.00012 0.00023 -0.00016 0.00007 2.02047 D28 1.78075 0.00042 0.00100 -0.00027 0.00096 1.78170 D29 -1.80785 -0.00036 0.00311 -0.00069 0.00226 -1.80558 D30 1.20686 -0.00083 0.00166 0.00042 0.00196 1.20882 D31 -1.66079 -0.00099 -0.00091 0.00088 -0.00014 -1.66093 D32 -0.24956 -0.00002 -0.00010 -0.00085 -0.00105 -0.25061 D33 -3.11720 -0.00018 -0.00267 -0.00038 -0.00315 -3.12036 D34 -2.92195 0.00083 -0.00213 -0.00032 -0.00215 -2.92411 D35 0.49358 0.00067 -0.00470 0.00014 -0.00425 0.48933 D36 1.65869 0.00106 0.00210 -0.00071 0.00150 1.66019 D37 -0.48314 -0.00071 0.00081 -0.00141 -0.00092 -0.48406 D38 3.12562 -0.00004 0.00046 -0.00349 -0.00294 3.12268 D39 -1.20915 0.00091 -0.00037 -0.00019 -0.00045 -1.20960 D40 2.93221 -0.00085 -0.00166 -0.00089 -0.00287 2.92934 D41 0.25778 -0.00019 -0.00201 -0.00297 -0.00489 0.25289 D42 -0.05862 -0.00004 0.00094 -0.00125 -0.00034 -0.05896 D43 1.80268 0.00032 0.00055 -0.00012 0.00060 1.80328 D44 -1.78290 -0.00030 0.00113 0.00135 0.00226 -1.78064 Item Value Threshold Converged? Maximum Force 0.000670 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.006292 0.001800 NO RMS Displacement 0.001559 0.001200 NO Predicted change in Energy=-4.018040D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707534 -0.590000 -1.348940 2 1 0 0.884067 -0.272467 -2.359831 3 1 0 0.304299 -1.578949 -1.247492 4 6 0 1.437750 -0.039556 -0.313616 5 1 0 1.999442 0.857059 -0.509162 6 6 0 1.225570 -0.401250 1.002307 7 1 0 0.845717 -1.377848 1.231310 8 1 0 1.798289 0.058050 1.786539 9 6 0 -0.707534 0.590000 1.348940 10 1 0 -0.884067 0.272467 2.359831 11 1 0 -0.304299 1.578949 1.247492 12 6 0 -1.437750 0.039556 0.313616 13 1 0 -1.999442 -0.857059 0.509162 14 6 0 -1.225570 0.401250 -1.002307 15 1 0 -0.845717 1.377848 -1.231310 16 1 0 -1.798289 -0.058050 -1.786539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074194 0.000000 3 H 1.072805 1.811166 0.000000 4 C 1.381340 2.132559 2.127573 0.000000 5 H 2.113820 2.438210 3.058231 1.075944 0.000000 6 C 2.415026 3.381890 2.701354 1.381122 2.113471 7 H 2.701386 3.757609 2.545198 2.127986 3.058617 8 H 3.382446 4.258806 3.757275 2.133112 2.439083 9 C 3.267013 4.126987 3.531233 2.786159 3.294175 10 H 4.126987 5.069364 4.225249 3.554646 4.109440 11 H 3.531233 4.225249 4.070339 2.844530 2.985663 12 C 2.786159 3.554646 2.844530 2.944178 3.627612 13 H 3.294175 4.109440 2.985663 3.627612 4.468363 14 C 2.199914 2.597562 2.514319 2.786015 3.294186 15 H 2.509752 2.643719 3.172609 2.839968 2.981216 16 H 2.598772 2.751304 2.650394 3.555530 4.109974 6 7 8 9 10 6 C 0.000000 7 H 1.072601 0.000000 8 H 1.074236 1.810379 0.000000 9 C 2.199914 2.509752 2.598772 0.000000 10 H 2.597562 2.643719 2.751304 1.074194 0.000000 11 H 2.514319 3.172609 2.650394 1.072805 1.811166 12 C 2.786015 2.839968 3.555530 1.381340 2.132559 13 H 3.294186 2.981216 4.109974 2.113820 2.438210 14 C 3.266584 3.527671 4.127854 2.415026 3.381890 15 H 3.527671 4.064395 4.223748 2.701386 3.757609 16 H 4.127854 4.223748 5.071069 3.382446 4.258806 11 12 13 14 15 11 H 0.000000 12 C 2.127573 0.000000 13 H 3.058231 1.075944 0.000000 14 C 2.701354 1.381122 2.113471 0.000000 15 H 2.545198 2.127986 3.058617 1.072601 0.000000 16 H 3.757275 2.133112 2.439083 1.074236 1.810379 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707534 -0.590000 -1.348940 2 1 0 0.884067 -0.272467 -2.359831 3 1 0 0.304299 -1.578949 -1.247492 4 6 0 1.437750 -0.039556 -0.313616 5 1 0 1.999442 0.857059 -0.509162 6 6 0 1.225570 -0.401250 1.002307 7 1 0 0.845717 -1.377848 1.231310 8 1 0 1.798289 0.058050 1.786539 9 6 0 -0.707534 0.590000 1.348940 10 1 0 -0.884067 0.272467 2.359831 11 1 0 -0.304299 1.578949 1.247492 12 6 0 -1.437750 0.039556 0.313616 13 1 0 -1.999442 -0.857059 0.509162 14 6 0 -1.225570 0.401250 -1.002307 15 1 0 -0.845717 1.377848 -1.231310 16 1 0 -1.798289 -0.058050 -1.786539 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5642301 3.6643184 2.3312405 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7557022586 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.73D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_fcm.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000073 -0.000019 -0.000096 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -231.615185392 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009748781 0.005146336 0.001850245 2 1 -0.000024846 -0.000008393 -0.000045256 3 1 -0.000172912 -0.000025188 -0.000114408 4 6 0.000139453 -0.000144496 -0.000086762 5 1 -0.000014227 0.000020857 -0.000001868 6 6 -0.010000732 0.005257995 0.001958050 7 1 0.000094255 -0.000283903 0.000014988 8 1 -0.000029709 0.000128481 -0.000050422 9 6 0.009748781 -0.005146336 -0.001850245 10 1 0.000024846 0.000008393 0.000045256 11 1 0.000172912 0.000025188 0.000114408 12 6 -0.000139453 0.000144496 0.000086762 13 1 0.000014227 -0.000020857 0.000001868 14 6 0.010000732 -0.005257995 -0.001958050 15 1 -0.000094255 0.000283903 -0.000014988 16 1 0.000029709 -0.000128481 0.000050422 ------------------------------------------------------------------- Cartesian Forces: Max 0.010000732 RMS 0.003270108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006317955 RMS 0.001189460 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -6.44D-06 DEPred=-4.02D-06 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 4.0363D+00 5.6490D-02 Trust test= 1.60D+00 RLast= 1.88D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01424 0.01678 0.02145 0.02278 0.02322 Eigenvalues --- 0.02629 0.02993 0.03355 0.03998 0.04276 Eigenvalues --- 0.04572 0.04915 0.05908 0.07035 0.08277 Eigenvalues --- 0.09319 0.09754 0.10388 0.11487 0.12147 Eigenvalues --- 0.12192 0.13573 0.15298 0.15431 0.15522 Eigenvalues --- 0.17518 0.30434 0.30918 0.32149 0.36526 Eigenvalues --- 0.36578 0.36940 0.36950 0.36950 0.37096 Eigenvalues --- 0.41116 0.43692 0.45102 0.51660 0.57143 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-5.28651946D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57911 -0.69576 0.08365 0.03300 Iteration 1 RMS(Cart)= 0.00098345 RMS(Int)= 0.00000305 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000292 Iteration 1 RMS(Cart)= 0.00001226 RMS(Int)= 0.00001027 Iteration 2 RMS(Cart)= 0.00000561 RMS(Int)= 0.00001147 Iteration 3 RMS(Cart)= 0.00000258 RMS(Int)= 0.00001270 Iteration 4 RMS(Cart)= 0.00000119 RMS(Int)= 0.00001337 Iteration 5 RMS(Cart)= 0.00000055 RMS(Int)= 0.00001370 ClnCor: largest displacement from symmetrization is 3.75D-04 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02993 0.00004 0.00001 0.00010 0.00011 2.03004 R2 2.02731 0.00026 0.00073 -0.00026 0.00046 2.02777 R3 2.61035 0.00002 0.00025 -0.00017 0.00008 2.61043 R4 4.15724 -0.00585 0.00006 0.00000 0.00008 4.15732 R5 4.74274 -0.00237 0.00100 0.00186 0.00319 4.74593 R6 4.75138 -0.00254 -0.00114 -0.00083 -0.00199 4.74939 R7 2.03324 0.00001 0.00001 0.00004 0.00005 2.03328 R8 2.60994 0.00020 -0.00004 0.00027 0.00022 2.61017 R9 2.02692 0.00015 0.00040 0.00006 0.00046 2.02738 R10 2.03001 0.00000 -0.00012 0.00009 -0.00002 2.02999 R11 4.15724 -0.00632 0.00006 0.00000 0.00008 4.15732 R12 4.75138 -0.00257 -0.00114 -0.00117 -0.00199 4.74939 R13 4.74274 -0.00237 0.00100 0.00218 0.00319 4.74593 R14 5.99536 0.00058 0.00010 0.00075 0.00106 5.99642 R15 2.02993 0.00004 0.00001 0.00010 0.00011 2.03004 R16 2.02731 0.00010 0.00073 -0.00017 0.00046 2.02777 R17 2.61035 0.00011 0.00025 -0.00017 0.00008 2.61043 R18 2.03324 0.00001 0.00001 0.00004 0.00005 2.03328 R19 2.60994 0.00010 -0.00004 0.00026 0.00022 2.61017 R20 2.02692 0.00032 0.00040 0.00014 0.00046 2.02738 R21 2.03001 0.00000 -0.00012 0.00009 -0.00002 2.02999 A1 2.00783 -0.00007 -0.00084 0.00004 -0.00080 2.00703 A2 2.09517 0.00012 -0.00018 0.00019 0.00000 2.09517 A3 1.48473 -0.00046 0.00055 -0.00017 0.00041 1.48514 A4 2.08881 -0.00034 0.00105 -0.00003 0.00102 2.08984 A5 2.07801 0.00175 -0.00099 -0.00059 -0.00166 2.07635 A6 1.55038 -0.00059 0.00025 0.00036 0.00066 1.55104 A7 1.06090 -0.00175 0.00056 0.00036 0.00095 1.06185 A8 2.06215 -0.00011 -0.00046 -0.00014 -0.00059 2.06156 A9 2.12769 0.00023 0.00052 0.00013 0.00065 2.12834 A10 2.06190 -0.00008 -0.00002 -0.00019 -0.00021 2.06170 A11 2.09010 -0.00044 -0.00008 -0.00013 -0.00020 2.08989 A12 2.09636 -0.00002 -0.00037 -0.00032 -0.00070 2.09566 A13 1.55093 -0.00060 0.00057 0.00006 0.00065 1.55158 A14 2.00670 0.00007 0.00083 -0.00016 0.00067 2.00737 A15 1.48717 -0.00057 -0.00225 -0.00009 -0.00230 1.48487 A16 1.06475 -0.00206 -0.00041 -0.00098 -0.00137 1.06338 A17 1.48473 -0.00050 0.00055 -0.00014 0.00041 1.48514 A18 1.55038 -0.00063 0.00025 0.00044 0.00066 1.55104 A19 2.00783 -0.00003 -0.00084 0.00005 -0.00080 2.00703 A20 2.09517 0.00004 -0.00018 0.00019 0.00000 2.09517 A21 2.08881 -0.00037 0.00105 0.00003 0.00102 2.08984 A22 1.06090 -0.00197 0.00056 0.00051 0.00095 1.06185 A23 2.06215 -0.00010 -0.00046 -0.00014 -0.00059 2.06156 A24 2.12769 0.00022 0.00052 0.00013 0.00065 2.12834 A25 2.06190 -0.00009 -0.00002 -0.00019 -0.00021 2.06170 A26 1.55093 -0.00056 0.00057 0.00009 0.00065 1.55158 A27 2.07234 0.00183 0.00064 0.00103 0.00187 2.07420 A28 1.48717 -0.00053 -0.00225 -0.00006 -0.00230 1.48487 A29 2.09010 -0.00040 -0.00008 -0.00010 -0.00020 2.08989 A30 2.09636 0.00007 -0.00037 -0.00030 -0.00070 2.09566 A31 2.00670 0.00003 0.00083 -0.00012 0.00067 2.00737 A32 1.06475 -0.00182 -0.00041 -0.00083 -0.00137 1.06338 D1 -1.78170 -0.00036 -0.00032 0.00043 0.00012 -1.78158 D2 1.80558 0.00026 -0.00031 -0.00006 -0.00038 1.80521 D3 -0.05926 -0.00002 -0.00071 -0.00008 -0.00079 -0.06005 D4 0.25061 -0.00003 0.00032 0.00055 0.00087 0.25147 D5 3.12036 0.00008 0.00051 -0.00032 0.00019 3.12055 D6 2.92411 -0.00074 0.00016 0.00103 0.00121 2.92531 D7 -0.48933 -0.00063 0.00036 0.00016 0.00054 -0.48879 D8 -1.20882 0.00086 -0.00048 0.00055 0.00001 -1.20882 D9 1.66093 0.00097 -0.00028 -0.00032 -0.00066 1.66026 D10 2.16324 -0.00009 0.00084 0.00010 0.00096 2.16420 D11 0.13899 -0.00005 0.00169 0.00025 0.00195 0.14093 D12 -2.02047 0.00013 0.00059 0.00026 0.00087 -2.01960 D13 -2.02080 0.00017 0.00129 0.00006 0.00137 -2.01943 D14 0.13860 -0.00004 0.00177 0.00036 0.00219 0.14078 D15 2.16195 0.00001 0.00156 0.00036 0.00197 2.16393 D16 0.48406 0.00088 0.00088 0.00173 0.00259 0.48665 D17 -3.12268 -0.00005 0.00200 0.00021 0.00221 -3.12047 D18 -1.66019 -0.00107 -0.00025 0.00017 -0.00001 -1.66020 D19 -2.92934 0.00098 0.00101 0.00087 0.00187 -2.92747 D20 -0.25289 0.00005 0.00213 -0.00064 0.00148 -0.25141 D21 1.20960 -0.00096 -0.00012 -0.00068 -0.00074 1.20885 D22 -1.80328 -0.00050 -0.00042 -0.00077 -0.00118 -1.80446 D23 1.78064 0.00040 -0.00119 0.00071 -0.00049 1.78015 D24 2.02080 0.00004 -0.00129 -0.00012 -0.00137 2.01943 D25 -2.16195 0.00013 -0.00156 -0.00044 -0.00197 -2.16393 D26 -2.16324 0.00023 -0.00084 -0.00013 -0.00096 -2.16420 D27 2.02047 0.00008 -0.00059 -0.00029 -0.00087 2.01960 D28 1.78170 0.00038 0.00032 -0.00054 -0.00012 1.78158 D29 -1.80558 -0.00044 0.00031 0.00014 0.00038 -1.80521 D30 1.20882 -0.00093 0.00048 -0.00043 -0.00001 1.20882 D31 -1.66093 -0.00104 0.00028 0.00043 0.00066 -1.66026 D32 -0.25061 0.00001 -0.00032 -0.00050 -0.00087 -0.25147 D33 -3.12036 -0.00010 -0.00051 0.00036 -0.00019 -3.12055 D34 -2.92411 0.00090 -0.00016 -0.00117 -0.00121 -2.92531 D35 0.48933 0.00079 -0.00036 -0.00031 -0.00054 0.48879 D36 1.66019 0.00098 0.00025 -0.00028 0.00001 1.66020 D37 -0.48406 -0.00071 -0.00088 -0.00155 -0.00259 -0.48665 D38 3.12268 0.00003 -0.00200 -0.00027 -0.00221 3.12047 D39 -1.20960 0.00088 0.00012 0.00057 0.00074 -1.20885 D40 2.92934 -0.00081 -0.00101 -0.00070 -0.00187 2.92747 D41 0.25289 -0.00007 -0.00213 0.00059 -0.00148 0.25141 D42 -0.05896 -0.00002 -0.00079 -0.00016 -0.00098 -0.05994 D43 1.80328 0.00031 0.00042 0.00068 0.00118 1.80446 D44 -1.78064 -0.00038 0.00119 -0.00058 0.00049 -1.78015 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.003118 0.001800 NO RMS Displacement 0.000981 0.001200 YES Predicted change in Energy=-5.571347D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707630 -0.589931 -1.349227 2 1 0 0.884893 -0.272458 -2.360070 3 1 0 0.302772 -1.578596 -1.248894 4 6 0 1.437819 -0.040116 -0.313494 5 1 0 1.999473 0.856536 -0.509111 6 6 0 1.225517 -0.401357 1.002658 7 1 0 0.847276 -1.378783 1.231930 8 1 0 1.797505 0.059700 1.786377 9 6 0 -0.707630 0.589931 1.349227 10 1 0 -0.884893 0.272458 2.360070 11 1 0 -0.302772 1.578596 1.248894 12 6 0 -1.437819 0.040116 0.313494 13 1 0 -1.999473 -0.856536 0.509111 14 6 0 -1.225517 0.401357 -1.002658 15 1 0 -0.847276 1.378783 -1.231930 16 1 0 -1.797505 -0.059700 -1.786377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074251 0.000000 3 H 1.073050 1.810960 0.000000 4 C 1.381381 2.132647 2.128433 0.000000 5 H 2.113509 2.437820 3.058749 1.075968 0.000000 6 C 2.415602 3.382393 2.703117 1.381240 2.113469 7 H 2.702621 3.758701 2.547724 2.128170 3.058666 8 H 3.382581 4.258663 3.759137 2.132790 2.438238 9 C 3.267519 4.127799 3.531806 2.786494 3.294375 10 H 4.127799 5.070385 4.226295 3.555368 4.110100 11 H 3.531806 4.226295 4.071056 2.844458 2.985345 12 C 2.786494 3.555368 2.844458 2.944290 3.627423 13 H 3.294375 4.110100 2.985345 3.627423 4.467993 14 C 2.199958 2.598158 2.513267 2.786252 3.294136 15 H 2.511439 2.645696 3.173167 2.842263 2.983151 16 H 2.597680 2.751300 2.647092 3.554868 4.109493 6 7 8 9 10 6 C 0.000000 7 H 1.072844 0.000000 8 H 1.074224 1.810960 0.000000 9 C 2.199958 2.511439 2.597680 0.000000 10 H 2.598158 2.645696 2.751300 1.074251 0.000000 11 H 2.513267 3.173167 2.647092 1.073050 1.810960 12 C 2.786252 2.842263 3.554868 1.381381 2.132647 13 H 3.294136 2.983151 4.109493 2.113509 2.437820 14 C 3.266988 3.529696 4.127239 2.415602 3.382393 15 H 3.529696 4.067713 4.224337 2.702621 3.758701 16 H 4.127239 4.224337 5.069804 3.382581 4.258663 11 12 13 14 15 11 H 0.000000 12 C 2.128433 0.000000 13 H 3.058749 1.075968 0.000000 14 C 2.703117 1.381240 2.113469 0.000000 15 H 2.547724 2.128170 3.058666 1.072844 0.000000 16 H 3.759137 2.132790 2.438238 1.074224 1.810960 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707630 -0.589931 -1.349227 2 1 0 0.884893 -0.272458 -2.360070 3 1 0 0.302772 -1.578596 -1.248894 4 6 0 1.437819 -0.040116 -0.313494 5 1 0 1.999473 0.856536 -0.509111 6 6 0 1.225517 -0.401357 1.002658 7 1 0 0.847276 -1.378783 1.231930 8 1 0 1.797505 0.059700 1.786377 9 6 0 -0.707630 0.589931 1.349227 10 1 0 -0.884893 0.272458 2.360070 11 1 0 -0.302772 1.578596 1.248894 12 6 0 -1.437819 0.040116 0.313494 13 1 0 -1.999473 -0.856536 0.509111 14 6 0 -1.225517 0.401357 -1.002658 15 1 0 -0.847276 1.378783 -1.231930 16 1 0 -1.797505 -0.059700 -1.786377 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5626488 3.6641020 2.3305953 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7327810482 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.75D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_fcm.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000026 0.000049 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -231.615186396 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0022 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 -0.009858701 0.004977977 0.001848692 2 1 -0.000033998 0.000041604 0.000004300 3 1 -0.000010504 0.000113114 -0.000027532 4 6 0.000063165 -0.000106868 -0.000075607 5 1 -0.000012658 0.000015849 0.000010222 6 6 -0.010017615 0.005132474 0.001808725 7 1 0.000073744 -0.000064030 0.000043230 8 1 0.000010871 0.000022637 -0.000011677 9 6 0.009858701 -0.004977977 -0.001848692 10 1 0.000033998 -0.000041604 -0.000004300 11 1 0.000010504 -0.000113114 0.000027532 12 6 -0.000063165 0.000106868 0.000075607 13 1 0.000012658 -0.000015849 -0.000010222 14 6 0.010017615 -0.005132474 -0.001808725 15 1 -0.000073744 0.000064030 -0.000043230 16 1 -0.000010871 -0.000022637 0.000011677 ------------------------------------------------------------------- Cartesian Forces: Max 0.010017615 RMS 0.003262212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006328447 RMS 0.001189959 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -1.00D-06 DEPred=-5.57D-08 R= 1.80D+01 TightC=F SS= 1.41D+00 RLast= 1.15D-02 DXNew= 4.0363D+00 3.4465D-02 Trust test= 1.80D+01 RLast= 1.15D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01392 0.01608 0.01947 0.02275 0.02278 Eigenvalues --- 0.02591 0.02629 0.03313 0.03842 0.04281 Eigenvalues --- 0.04316 0.04856 0.05362 0.06992 0.08248 Eigenvalues --- 0.09474 0.10178 0.10546 0.11457 0.12141 Eigenvalues --- 0.12152 0.13575 0.15294 0.15486 0.15529 Eigenvalues --- 0.17513 0.30327 0.30906 0.31751 0.36526 Eigenvalues --- 0.36575 0.36950 0.36950 0.36988 0.37106 Eigenvalues --- 0.41116 0.44451 0.45105 0.50848 0.62636 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.52567926D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92201 -1.28260 0.37581 0.00993 -0.02516 Iteration 1 RMS(Cart)= 0.00059953 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000152 Iteration 1 RMS(Cart)= 0.00000653 RMS(Int)= 0.00000548 Iteration 2 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000612 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000677 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000713 ClnCor: largest displacement from symmetrization is 5.63D-05 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 0.00000 0.00009 -0.00007 0.00002 2.03006 R2 2.02777 0.00006 -0.00009 -0.00008 -0.00017 2.02760 R3 2.61043 -0.00009 -0.00011 0.00002 -0.00009 2.61034 R4 4.15732 -0.00586 0.00003 0.00000 0.00006 4.15738 R5 4.74593 -0.00242 0.00199 -0.00013 0.00193 4.74786 R6 4.74939 -0.00251 -0.00062 -0.00041 -0.00103 4.74836 R7 2.03328 0.00000 0.00005 -0.00001 0.00004 2.03332 R8 2.61017 0.00009 0.00022 -0.00008 0.00015 2.61031 R9 2.02738 0.00001 0.00015 -0.00001 0.00015 2.02753 R10 2.02999 0.00001 0.00006 -0.00003 0.00003 2.03002 R11 4.15732 -0.00633 0.00003 0.00000 0.00006 4.15738 R12 4.74939 -0.00249 -0.00062 -0.00046 -0.00103 4.74836 R13 4.74593 -0.00240 0.00199 -0.00009 0.00193 4.74786 R14 5.99642 0.00052 0.00100 -0.00049 0.00053 5.99695 R15 2.03004 0.00000 0.00009 -0.00007 0.00002 2.03006 R16 2.02777 -0.00007 -0.00009 -0.00006 -0.00017 2.02760 R17 2.61043 0.00001 -0.00011 0.00002 -0.00009 2.61034 R18 2.03328 0.00000 0.00005 -0.00001 0.00004 2.03332 R19 2.61017 -0.00001 0.00022 -0.00008 0.00015 2.61031 R20 2.02738 0.00015 0.00015 0.00000 0.00015 2.02753 R21 2.02999 0.00001 0.00006 -0.00003 0.00003 2.03002 A1 2.00703 -0.00003 -0.00027 0.00015 -0.00012 2.00691 A2 2.09517 0.00010 -0.00002 -0.00006 -0.00008 2.09510 A3 1.48514 -0.00050 -0.00033 -0.00041 -0.00073 1.48441 A4 2.08984 -0.00036 0.00037 0.00012 0.00049 2.09033 A5 2.07635 0.00179 -0.00059 -0.00022 -0.00084 2.07550 A6 1.55104 -0.00058 0.00069 0.00011 0.00081 1.55185 A7 1.06185 -0.00177 0.00029 0.00018 0.00049 1.06233 A8 2.06156 -0.00008 -0.00029 0.00001 -0.00027 2.06128 A9 2.12834 0.00019 0.00032 0.00010 0.00042 2.12876 A10 2.06170 -0.00008 -0.00029 -0.00008 -0.00037 2.06132 A11 2.08989 -0.00040 -0.00007 0.00031 0.00024 2.09014 A12 2.09566 0.00000 -0.00053 -0.00007 -0.00060 2.09506 A13 1.55158 -0.00064 0.00041 0.00003 0.00045 1.55203 A14 2.00737 0.00002 0.00014 -0.00019 -0.00005 2.00732 A15 1.48487 -0.00050 -0.00062 -0.00017 -0.00078 1.48410 A16 1.06338 -0.00205 -0.00087 0.00004 -0.00082 1.06256 A17 1.48514 -0.00054 -0.00033 -0.00040 -0.00073 1.48441 A18 1.55104 -0.00063 0.00069 0.00012 0.00081 1.55185 A19 2.00703 0.00002 -0.00027 0.00015 -0.00012 2.00691 A20 2.09517 0.00002 -0.00002 -0.00005 -0.00008 2.09510 A21 2.08984 -0.00042 0.00037 0.00013 0.00049 2.09033 A22 1.06185 -0.00202 0.00029 0.00020 0.00049 1.06233 A23 2.06156 -0.00007 -0.00029 0.00001 -0.00027 2.06128 A24 2.12834 0.00019 0.00032 0.00010 0.00042 2.12876 A25 2.06170 -0.00009 -0.00029 -0.00008 -0.00037 2.06132 A26 1.55158 -0.00059 0.00041 0.00003 0.00045 1.55203 A27 2.07420 0.00180 0.00106 -0.00007 0.00100 2.07520 A28 1.48487 -0.00047 -0.00062 -0.00017 -0.00078 1.48410 A29 2.08989 -0.00035 -0.00007 0.00032 0.00024 2.09014 A30 2.09566 0.00008 -0.00053 -0.00006 -0.00060 2.09506 A31 2.00737 -0.00004 0.00014 -0.00018 -0.00005 2.00732 A32 1.06338 -0.00181 -0.00087 0.00005 -0.00082 1.06256 D1 -1.78158 -0.00035 0.00045 0.00033 0.00078 -1.78079 D2 1.80521 0.00029 0.00029 -0.00014 0.00015 1.80535 D3 -0.06005 -0.00001 -0.00047 -0.00022 -0.00069 -0.06074 D4 0.25147 -0.00005 0.00057 -0.00039 0.00019 0.25166 D5 3.12055 0.00007 -0.00055 -0.00031 -0.00085 3.11970 D6 2.92531 -0.00076 0.00068 0.00016 0.00085 2.92616 D7 -0.48879 -0.00064 -0.00044 0.00024 -0.00019 -0.48898 D8 -1.20882 0.00088 0.00055 0.00001 0.00055 -1.20827 D9 1.66026 0.00100 -0.00057 0.00009 -0.00049 1.65978 D10 2.16420 -0.00007 0.00056 0.00041 0.00098 2.16518 D11 0.14093 -0.00006 0.00117 0.00051 0.00169 0.14262 D12 -2.01960 0.00014 0.00049 0.00037 0.00086 -2.01874 D13 -2.01943 0.00013 0.00074 0.00014 0.00089 -2.01855 D14 0.14078 -0.00006 0.00129 0.00052 0.00181 0.14260 D15 2.16393 -0.00005 0.00127 0.00020 0.00148 2.16541 D16 0.48665 0.00084 0.00197 0.00001 0.00197 0.48862 D17 -3.12047 -0.00010 0.00087 0.00010 0.00097 -3.11950 D18 -1.66020 -0.00106 0.00044 -0.00008 0.00038 -1.65982 D19 -2.92747 0.00097 0.00085 0.00011 0.00095 -2.92653 D20 -0.25141 0.00002 -0.00025 0.00020 -0.00005 -0.25146 D21 1.20885 -0.00094 -0.00068 0.00002 -0.00064 1.20821 D22 -1.80446 -0.00048 -0.00076 -0.00002 -0.00078 -1.80525 D23 1.78015 0.00042 0.00045 -0.00013 0.00032 1.78047 D24 2.01943 0.00010 -0.00074 -0.00015 -0.00089 2.01855 D25 -2.16393 0.00020 -0.00127 -0.00021 -0.00148 -2.16541 D26 -2.16420 0.00021 -0.00056 -0.00042 -0.00098 -2.16518 D27 2.01960 0.00009 -0.00049 -0.00038 -0.00086 2.01874 D28 1.78158 0.00038 -0.00045 -0.00034 -0.00078 1.78079 D29 -1.80521 -0.00048 -0.00029 0.00015 -0.00015 -1.80535 D30 1.20882 -0.00096 -0.00055 0.00001 -0.00055 1.20827 D31 -1.66026 -0.00108 0.00057 -0.00008 0.00049 -1.65978 D32 -0.25147 0.00003 -0.00057 0.00040 -0.00019 -0.25166 D33 -3.12055 -0.00009 0.00055 0.00031 0.00085 -3.11970 D34 -2.92531 0.00093 -0.00068 -0.00018 -0.00085 -2.92616 D35 0.48879 0.00081 0.00044 -0.00027 0.00019 0.48898 D36 1.66020 0.00098 -0.00044 0.00007 -0.00038 1.65982 D37 -0.48665 -0.00067 -0.00197 0.00002 -0.00197 -0.48862 D38 3.12047 0.00008 -0.00087 -0.00010 -0.00097 3.11950 D39 -1.20885 0.00085 0.00068 -0.00003 0.00064 -1.20821 D40 2.92747 -0.00079 -0.00085 -0.00008 -0.00095 2.92653 D41 0.25141 -0.00004 0.00025 -0.00020 0.00005 0.25146 D42 -0.05994 -0.00001 -0.00056 -0.00022 -0.00078 -0.06072 D43 1.80446 0.00029 0.00076 0.00001 0.00078 1.80525 D44 -1.78015 -0.00039 -0.00045 0.00015 -0.00032 -1.78047 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001962 0.001800 NO RMS Displacement 0.000600 0.001200 YES Predicted change in Energy=-1.067420D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707687 -0.589982 -1.349206 2 1 0 0.884941 -0.271999 -2.359901 3 1 0 0.302091 -1.578315 -1.249542 4 6 0 1.437969 -0.040701 -0.313320 5 1 0 1.999430 0.856124 -0.508811 6 6 0 1.225487 -0.401461 1.003016 7 1 0 0.848314 -1.379228 1.232950 8 1 0 1.797512 0.060442 1.786229 9 6 0 -0.707687 0.589982 1.349206 10 1 0 -0.884941 0.271999 2.359901 11 1 0 -0.302091 1.578315 1.249542 12 6 0 -1.437969 0.040701 0.313320 13 1 0 -1.999430 -0.856124 0.508811 14 6 0 -1.225487 0.401461 -1.003016 15 1 0 -0.848314 1.379228 -1.232950 16 1 0 -1.797512 -0.060442 -1.786229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074261 0.000000 3 H 1.072960 1.810821 0.000000 4 C 1.381333 2.132564 2.128612 0.000000 5 H 2.113312 2.437474 3.058780 1.075988 0.000000 6 C 2.415907 3.382594 2.704009 1.381318 2.113322 7 H 2.703741 3.759771 2.549659 2.128450 3.058692 8 H 3.382561 4.258368 3.760015 2.132512 2.437435 9 C 3.267572 4.127584 3.531948 2.786681 3.294168 10 H 4.127584 5.070004 4.226202 3.555250 4.109782 11 H 3.531948 4.226202 4.071213 2.844567 2.985024 12 C 2.786681 3.555250 2.844567 2.944542 3.627193 13 H 3.294168 4.109782 2.985024 3.627193 4.467464 14 C 2.199992 2.597805 2.512724 2.786608 3.294093 15 H 2.512458 2.645892 3.173448 2.844118 2.984571 16 H 2.597580 2.751256 2.645809 3.555023 4.109581 6 7 8 9 10 6 C 0.000000 7 H 1.072920 0.000000 8 H 1.074239 1.811006 0.000000 9 C 2.199992 2.512458 2.597580 0.000000 10 H 2.597805 2.645892 2.751256 1.074261 0.000000 11 H 2.512724 3.173448 2.645809 1.072960 1.810821 12 C 2.786608 2.844118 3.555023 1.381333 2.132564 13 H 3.294093 2.984571 4.109581 2.113312 2.437474 14 C 3.267434 3.531438 4.127312 2.415907 3.382594 15 H 3.531438 4.070417 4.225522 2.703741 3.759771 16 H 4.127312 4.225522 5.069641 3.382561 4.258368 11 12 13 14 15 11 H 0.000000 12 C 2.128612 0.000000 13 H 3.058780 1.075988 0.000000 14 C 2.704009 1.381318 2.113322 0.000000 15 H 2.549659 2.128450 3.058692 1.072920 0.000000 16 H 3.760015 2.132512 2.437435 1.074239 1.811006 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707687 -0.589982 -1.349206 2 1 0 0.884941 -0.271999 -2.359901 3 1 0 0.302091 -1.578315 -1.249542 4 6 0 1.437969 -0.040701 -0.313320 5 1 0 1.999430 0.856124 -0.508811 6 6 0 1.225487 -0.401461 1.003016 7 1 0 0.848314 -1.379228 1.232950 8 1 0 1.797512 0.060442 1.786229 9 6 0 -0.707687 0.589982 1.349206 10 1 0 -0.884941 0.271999 2.359901 11 1 0 -0.302091 1.578315 1.249542 12 6 0 -1.437969 0.040701 0.313320 13 1 0 -1.999430 -0.856124 0.508811 14 6 0 -1.225487 0.401461 -1.003016 15 1 0 -0.848314 1.379228 -1.232950 16 1 0 -1.797512 -0.060442 -1.786229 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619006 3.6638399 2.3301442 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7215600693 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.76D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_fcm.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 0.000035 0.000061 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -231.615185616 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0022 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 -0.009907194 0.005036916 0.001784676 2 1 -0.000009910 0.000026850 0.000009160 3 1 0.000004161 0.000038114 0.000011482 4 6 -0.000013772 -0.000012625 -0.000006182 5 1 0.000001012 -0.000000285 0.000000739 6 6 -0.009942779 0.005077227 0.001740689 7 1 0.000018788 0.000010932 0.000021751 8 1 -0.000000241 -0.000002294 0.000011129 9 6 0.009907194 -0.005036916 -0.001784676 10 1 0.000009910 -0.000026850 -0.000009160 11 1 -0.000004161 -0.000038114 -0.000011482 12 6 0.000013772 0.000012625 0.000006182 13 1 -0.000001012 0.000000285 -0.000000739 14 6 0.009942779 -0.005077227 -0.001740689 15 1 -0.000018788 -0.000010932 -0.000021751 16 1 0.000000241 0.000002294 -0.000011129 ------------------------------------------------------------------- Cartesian Forces: Max 0.009942779 RMS 0.003255631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006343380 RMS 0.001192578 Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= 7.80D-07 DEPred=-1.07D-06 R=-7.31D-01 Trust test=-7.31D-01 RLast= 7.46D-03 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01292 0.01590 0.01826 0.02263 0.02278 Eigenvalues --- 0.02470 0.02628 0.03295 0.03512 0.04197 Eigenvalues --- 0.04282 0.04851 0.05262 0.06991 0.08240 Eigenvalues --- 0.09438 0.10070 0.10246 0.11431 0.12151 Eigenvalues --- 0.12309 0.13569 0.15295 0.15443 0.15522 Eigenvalues --- 0.17624 0.30350 0.30898 0.31456 0.36526 Eigenvalues --- 0.36583 0.36950 0.36950 0.36962 0.37140 Eigenvalues --- 0.41118 0.44002 0.45106 0.50111 0.60680 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.38067905D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.48454 -0.76648 0.35343 -0.06876 -0.00273 Iteration 1 RMS(Cart)= 0.00014344 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000058 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000044 ClnCor: largest displacement from symmetrization is 1.19D-05 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03006 0.00000 -0.00003 0.00002 -0.00001 2.03005 R2 2.02760 0.00011 -0.00011 0.00003 -0.00009 2.02752 R3 2.61034 -0.00008 -0.00004 -0.00002 -0.00006 2.61028 R4 4.15738 -0.00587 0.00002 0.00000 0.00001 4.15740 R5 4.74786 -0.00247 0.00027 -0.00002 0.00025 4.74811 R6 4.74836 -0.00248 -0.00033 0.00009 -0.00024 4.74812 R7 2.03332 0.00000 0.00000 0.00000 0.00000 2.03333 R8 2.61031 0.00004 -0.00001 -0.00001 -0.00002 2.61030 R9 2.02753 -0.00001 -0.00001 -0.00001 -0.00002 2.02751 R10 2.03002 0.00001 0.00000 0.00003 0.00003 2.03005 R11 4.15738 -0.00634 0.00002 0.00000 0.00001 4.15740 R12 4.74836 -0.00247 -0.00033 0.00009 -0.00024 4.74812 R13 4.74786 -0.00245 0.00027 -0.00001 0.00025 4.74811 R14 5.99695 0.00052 -0.00013 0.00007 -0.00006 5.99689 R15 2.03006 0.00000 -0.00003 0.00002 -0.00001 2.03005 R16 2.02760 -0.00003 -0.00011 0.00003 -0.00009 2.02752 R17 2.61034 0.00002 -0.00004 -0.00002 -0.00006 2.61028 R18 2.03332 0.00000 0.00000 0.00000 0.00000 2.03333 R19 2.61031 -0.00006 -0.00001 -0.00001 -0.00002 2.61030 R20 2.02753 0.00012 -0.00001 -0.00001 -0.00002 2.02751 R21 2.03002 0.00001 0.00000 0.00003 0.00003 2.03005 A1 2.00691 -0.00003 0.00010 0.00007 0.00017 2.00708 A2 2.09510 0.00009 -0.00002 -0.00003 -0.00006 2.09504 A3 1.48441 -0.00048 -0.00025 -0.00014 -0.00038 1.48403 A4 2.09033 -0.00036 0.00005 -0.00001 0.00004 2.09037 A5 2.07550 0.00180 -0.00022 0.00004 -0.00017 2.07533 A6 1.55185 -0.00059 0.00017 0.00001 0.00017 1.55202 A7 1.06233 -0.00179 0.00016 -0.00004 0.00011 1.06245 A8 2.06128 -0.00007 0.00001 -0.00004 -0.00003 2.06125 A9 2.12876 0.00018 0.00003 0.00005 0.00008 2.12884 A10 2.06132 -0.00006 -0.00007 0.00001 -0.00007 2.06126 A11 2.09014 -0.00041 0.00013 0.00005 0.00018 2.09032 A12 2.09506 0.00001 -0.00008 0.00004 -0.00004 2.09503 A13 1.55203 -0.00066 0.00000 0.00000 0.00001 1.55204 A14 2.00732 0.00001 -0.00013 -0.00003 -0.00016 2.00716 A15 1.48410 -0.00050 0.00000 -0.00013 -0.00012 1.48397 A16 1.06256 -0.00204 -0.00011 0.00000 -0.00011 1.06245 A17 1.48441 -0.00052 -0.00025 -0.00013 -0.00038 1.48403 A18 1.55185 -0.00065 0.00017 0.00001 0.00017 1.55202 A19 2.00691 0.00003 0.00010 0.00007 0.00017 2.00708 A20 2.09510 0.00001 -0.00002 -0.00003 -0.00006 2.09504 A21 2.09033 -0.00042 0.00005 -0.00001 0.00004 2.09037 A22 1.06233 -0.00203 0.00016 -0.00004 0.00011 1.06245 A23 2.06128 -0.00006 0.00001 -0.00004 -0.00003 2.06125 A24 2.12876 0.00018 0.00003 0.00005 0.00008 2.12884 A25 2.06132 -0.00008 -0.00007 0.00001 -0.00007 2.06126 A26 1.55203 -0.00061 0.00000 0.00000 0.00001 1.55204 A27 2.07520 0.00180 0.00014 -0.00001 0.00013 2.07533 A28 1.48410 -0.00046 0.00000 -0.00013 -0.00012 1.48397 A29 2.09014 -0.00035 0.00013 0.00006 0.00018 2.09032 A30 2.09506 0.00010 -0.00008 0.00004 -0.00004 2.09503 A31 2.00732 -0.00005 -0.00013 -0.00004 -0.00016 2.00716 A32 1.06256 -0.00179 -0.00011 0.00000 -0.00011 1.06245 D1 -1.78079 -0.00037 0.00027 0.00006 0.00033 -1.78047 D2 1.80535 0.00028 0.00000 -0.00001 -0.00001 1.80534 D3 -0.06074 -0.00001 -0.00010 -0.00005 -0.00015 -0.06088 D4 0.25166 -0.00005 -0.00008 -0.00016 -0.00023 0.25143 D5 3.11970 0.00010 -0.00022 -0.00011 -0.00033 3.11937 D6 2.92616 -0.00078 0.00024 -0.00007 0.00018 2.92634 D7 -0.48898 -0.00063 0.00010 -0.00002 0.00008 -0.48890 D8 -1.20827 0.00086 0.00011 -0.00001 0.00010 -1.20817 D9 1.65978 0.00101 -0.00003 0.00004 0.00000 1.65978 D10 2.16518 -0.00007 0.00019 0.00012 0.00030 2.16549 D11 0.14262 -0.00007 0.00025 0.00011 0.00036 0.14298 D12 -2.01874 0.00013 0.00016 0.00010 0.00026 -2.01848 D13 -2.01855 0.00012 0.00007 0.00004 0.00011 -2.01843 D14 0.14260 -0.00007 0.00028 0.00010 0.00038 0.14298 D15 2.16541 -0.00009 0.00016 -0.00001 0.00014 2.16555 D16 0.48862 0.00081 0.00028 -0.00002 0.00026 0.48888 D17 -3.11950 -0.00012 0.00005 0.00012 0.00017 -3.11932 D18 -1.65982 -0.00108 0.00007 -0.00003 0.00004 -1.65979 D19 -2.92653 0.00096 0.00015 0.00002 0.00017 -2.92636 D20 -0.25146 0.00003 -0.00008 0.00016 0.00008 -0.25138 D21 1.20821 -0.00093 -0.00007 0.00001 -0.00006 1.20816 D22 -1.80525 -0.00047 -0.00009 0.00000 -0.00008 -1.80533 D23 1.78047 0.00041 0.00012 -0.00015 -0.00003 1.78044 D24 2.01855 0.00012 -0.00007 -0.00003 -0.00011 2.01843 D25 -2.16541 0.00024 -0.00016 0.00002 -0.00014 -2.16555 D26 -2.16518 0.00022 -0.00019 -0.00011 -0.00030 -2.16549 D27 2.01874 0.00011 -0.00016 -0.00009 -0.00026 2.01848 D28 1.78079 0.00040 -0.00027 -0.00006 -0.00033 1.78047 D29 -1.80535 -0.00047 0.00000 0.00001 0.00001 -1.80534 D30 1.20827 -0.00094 -0.00011 0.00001 -0.00010 1.20817 D31 -1.65978 -0.00109 0.00003 -0.00004 0.00000 -1.65978 D32 -0.25166 0.00003 0.00008 0.00016 0.00023 -0.25143 D33 -3.11970 -0.00011 0.00022 0.00011 0.00033 -3.11937 D34 -2.92616 0.00095 -0.00024 0.00006 -0.00018 -2.92634 D35 0.48898 0.00080 -0.00010 0.00001 -0.00008 0.48890 D36 1.65982 0.00100 -0.00007 0.00003 -0.00004 1.65979 D37 -0.48862 -0.00063 -0.00028 0.00002 -0.00026 -0.48888 D38 3.11950 0.00010 -0.00005 -0.00012 -0.00017 3.11932 D39 -1.20821 0.00085 0.00007 -0.00001 0.00006 -1.20816 D40 2.92653 -0.00078 -0.00015 -0.00002 -0.00017 2.92636 D41 0.25146 -0.00005 0.00008 -0.00016 -0.00008 0.25138 D42 -0.06072 -0.00001 -0.00012 -0.00004 -0.00016 -0.06088 D43 1.80525 0.00028 0.00009 -0.00001 0.00008 1.80533 D44 -1.78047 -0.00038 -0.00012 0.00015 0.00003 -1.78044 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000579 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-3.018779D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.073 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.3813 -DE/DX = -0.0001 ! ! R4 R(1,14) 2.2 -DE/DX = -0.0059 ! ! R5 R(1,15) 2.5125 -DE/DX = -0.0025 ! ! R6 R(3,14) 2.5127 -DE/DX = -0.0025 ! ! R7 R(4,5) 1.076 -DE/DX = 0.0 ! ! R8 R(4,6) 1.3813 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0729 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R11 R(6,9) 2.2 -DE/DX = -0.0063 ! ! R12 R(6,11) 2.5127 -DE/DX = -0.0025 ! ! R13 R(7,9) 2.5125 -DE/DX = -0.0025 ! ! R14 R(7,11) 3.1734 -DE/DX = 0.0005 ! ! R15 R(9,10) 1.0743 -DE/DX = 0.0 ! ! R16 R(9,11) 1.073 -DE/DX = 0.0 ! ! R17 R(9,12) 1.3813 -DE/DX = 0.0 ! ! R18 R(12,13) 1.076 -DE/DX = 0.0 ! ! R19 R(12,14) 1.3813 -DE/DX = -0.0001 ! ! R20 R(14,15) 1.0729 -DE/DX = 0.0001 ! ! R21 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.9874 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0401 -DE/DX = 0.0001 ! ! A3 A(2,1,15) 85.0504 -DE/DX = -0.0005 ! ! A4 A(3,1,4) 119.767 -DE/DX = -0.0004 ! ! A5 A(3,1,15) 118.9176 -DE/DX = 0.0018 ! ! A6 A(4,1,15) 88.9143 -DE/DX = -0.0006 ! ! A7 A(1,3,14) 60.8673 -DE/DX = -0.0018 ! ! A8 A(1,4,5) 118.1028 -DE/DX = -0.0001 ! ! A9 A(1,4,6) 121.969 -DE/DX = 0.0002 ! ! A10 A(5,4,6) 118.105 -DE/DX = -0.0001 ! ! A11 A(4,6,7) 119.7561 -DE/DX = -0.0004 ! ! A12 A(4,6,8) 120.0383 -DE/DX = 0.0 ! ! A13 A(4,6,11) 88.9248 -DE/DX = -0.0007 ! ! A14 A(7,6,8) 115.011 -DE/DX = 0.0 ! ! A15 A(8,6,11) 85.0325 -DE/DX = -0.0005 ! ! A16 A(6,7,9) 60.8801 -DE/DX = -0.002 ! ! A17 A(7,9,10) 85.0504 -DE/DX = -0.0005 ! ! A18 A(7,9,12) 88.9143 -DE/DX = -0.0006 ! ! A19 A(10,9,11) 114.9874 -DE/DX = 0.0 ! ! A20 A(10,9,12) 120.0401 -DE/DX = 0.0 ! ! A21 A(11,9,12) 119.767 -DE/DX = -0.0004 ! ! A22 A(6,11,9) 60.8673 -DE/DX = -0.002 ! ! A23 A(9,12,13) 118.1028 -DE/DX = -0.0001 ! ! A24 A(9,12,14) 121.969 -DE/DX = 0.0002 ! ! A25 A(13,12,14) 118.105 -DE/DX = -0.0001 ! ! A26 A(3,14,12) 88.9248 -DE/DX = -0.0006 ! ! A27 A(3,14,15) 118.9002 -DE/DX = 0.0018 ! ! A28 A(3,14,16) 85.0325 -DE/DX = -0.0005 ! ! A29 A(12,14,15) 119.7561 -DE/DX = -0.0003 ! ! A30 A(12,14,16) 120.0383 -DE/DX = 0.0001 ! ! A31 A(15,14,16) 115.011 -DE/DX = -0.0001 ! ! A32 A(1,15,14) 60.8801 -DE/DX = -0.0018 ! ! D1 D(2,1,3,14) -102.032 -DE/DX = -0.0004 ! ! D2 D(4,1,3,14) 103.4391 -DE/DX = 0.0003 ! ! D3 D(15,1,3,14) -3.48 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 14.4191 -DE/DX = -0.0001 ! ! D5 D(2,1,4,6) 178.7457 -DE/DX = 0.0001 ! ! D6 D(3,1,4,5) 167.6569 -DE/DX = -0.0008 ! ! D7 D(3,1,4,6) -28.0165 -DE/DX = -0.0006 ! ! D8 D(15,1,4,5) -69.2285 -DE/DX = 0.0009 ! ! D9 D(15,1,4,6) 95.0981 -DE/DX = 0.001 ! ! D10 D(2,1,15,14) 124.0558 -DE/DX = -0.0001 ! ! D11 D(3,1,15,14) 8.1715 -DE/DX = -0.0001 ! ! D12 D(4,1,15,14) -115.6651 -DE/DX = 0.0001 ! ! D13 D(1,3,14,12) -115.6541 -DE/DX = 0.0001 ! ! D14 D(1,3,14,15) 8.1703 -DE/DX = -0.0001 ! ! D15 D(1,3,14,16) 124.0686 -DE/DX = -0.0001 ! ! D16 D(1,4,6,7) 27.996 -DE/DX = 0.0008 ! ! D17 D(1,4,6,8) -178.7339 -DE/DX = -0.0001 ! ! D18 D(1,4,6,11) -95.1009 -DE/DX = -0.0011 ! ! D19 D(5,4,6,7) -167.6777 -DE/DX = 0.001 ! ! D20 D(5,4,6,8) -14.4076 -DE/DX = 0.0 ! ! D21 D(5,4,6,11) 69.2254 -DE/DX = -0.0009 ! ! D22 D(4,6,7,9) -103.4329 -DE/DX = -0.0005 ! ! D23 D(8,6,7,9) 102.0135 -DE/DX = 0.0004 ! ! D24 D(4,6,11,9) 115.6541 -DE/DX = 0.0001 ! ! D25 D(8,6,11,9) -124.0686 -DE/DX = 0.0002 ! ! D26 D(6,7,9,10) -124.0558 -DE/DX = 0.0002 ! ! D27 D(6,7,9,12) 115.6651 -DE/DX = 0.0001 ! ! D28 D(10,9,11,6) 102.032 -DE/DX = 0.0004 ! ! D29 D(12,9,11,6) -103.4391 -DE/DX = -0.0005 ! ! D30 D(7,9,12,13) 69.2285 -DE/DX = -0.0009 ! ! D31 D(7,9,12,14) -95.0981 -DE/DX = -0.0011 ! ! D32 D(10,9,12,13) -14.4191 -DE/DX = 0.0 ! ! D33 D(10,9,12,14) -178.7457 -DE/DX = -0.0001 ! ! D34 D(11,9,12,13) -167.6569 -DE/DX = 0.0009 ! ! D35 D(11,9,12,14) 28.0165 -DE/DX = 0.0008 ! ! D36 D(9,12,14,3) 95.1009 -DE/DX = 0.001 ! ! D37 D(9,12,14,15) -27.996 -DE/DX = -0.0006 ! ! D38 D(9,12,14,16) 178.7339 -DE/DX = 0.0001 ! ! D39 D(13,12,14,3) -69.2254 -DE/DX = 0.0009 ! ! D40 D(13,12,14,15) 167.6777 -DE/DX = -0.0008 ! ! D41 D(13,12,14,16) 14.4076 -DE/DX = 0.0 ! ! D42 D(3,14,15,1) -3.4791 -DE/DX = 0.0 ! ! D43 D(12,14,15,1) 103.4329 -DE/DX = 0.0003 ! ! D44 D(16,14,15,1) -102.0135 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707687 -0.589982 -1.349206 2 1 0 0.884941 -0.271999 -2.359901 3 1 0 0.302091 -1.578315 -1.249542 4 6 0 1.437969 -0.040701 -0.313320 5 1 0 1.999430 0.856124 -0.508811 6 6 0 1.225487 -0.401461 1.003016 7 1 0 0.848314 -1.379228 1.232950 8 1 0 1.797512 0.060442 1.786229 9 6 0 -0.707687 0.589982 1.349206 10 1 0 -0.884941 0.271999 2.359901 11 1 0 -0.302091 1.578315 1.249542 12 6 0 -1.437969 0.040701 0.313320 13 1 0 -1.999430 -0.856124 0.508811 14 6 0 -1.225487 0.401461 -1.003016 15 1 0 -0.848314 1.379228 -1.232950 16 1 0 -1.797512 -0.060442 -1.786229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074261 0.000000 3 H 1.072960 1.810821 0.000000 4 C 1.381333 2.132564 2.128612 0.000000 5 H 2.113312 2.437474 3.058780 1.075988 0.000000 6 C 2.415907 3.382594 2.704009 1.381318 2.113322 7 H 2.703741 3.759771 2.549659 2.128450 3.058692 8 H 3.382561 4.258368 3.760015 2.132512 2.437435 9 C 3.267572 4.127584 3.531948 2.786681 3.294168 10 H 4.127584 5.070004 4.226202 3.555250 4.109782 11 H 3.531948 4.226202 4.071213 2.844567 2.985024 12 C 2.786681 3.555250 2.844567 2.944542 3.627193 13 H 3.294168 4.109782 2.985024 3.627193 4.467464 14 C 2.199992 2.597805 2.512724 2.786608 3.294093 15 H 2.512458 2.645892 3.173448 2.844118 2.984571 16 H 2.597580 2.751256 2.645809 3.555023 4.109581 6 7 8 9 10 6 C 0.000000 7 H 1.072920 0.000000 8 H 1.074239 1.811006 0.000000 9 C 2.199992 2.512458 2.597580 0.000000 10 H 2.597805 2.645892 2.751256 1.074261 0.000000 11 H 2.512724 3.173448 2.645809 1.072960 1.810821 12 C 2.786608 2.844118 3.555023 1.381333 2.132564 13 H 3.294093 2.984571 4.109581 2.113312 2.437474 14 C 3.267434 3.531438 4.127312 2.415907 3.382594 15 H 3.531438 4.070417 4.225522 2.703741 3.759771 16 H 4.127312 4.225522 5.069641 3.382561 4.258368 11 12 13 14 15 11 H 0.000000 12 C 2.128612 0.000000 13 H 3.058780 1.075988 0.000000 14 C 2.704009 1.381318 2.113322 0.000000 15 H 2.549659 2.128450 3.058692 1.072920 0.000000 16 H 3.760015 2.132512 2.437435 1.074239 1.811006 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707687 -0.589982 -1.349206 2 1 0 0.884941 -0.271999 -2.359901 3 1 0 0.302091 -1.578315 -1.249542 4 6 0 1.437969 -0.040701 -0.313320 5 1 0 1.999430 0.856124 -0.508811 6 6 0 1.225487 -0.401461 1.003016 7 1 0 0.848314 -1.379228 1.232950 8 1 0 1.797512 0.060442 1.786229 9 6 0 -0.707687 0.589982 1.349206 10 1 0 -0.884941 0.271999 2.359901 11 1 0 -0.302091 1.578315 1.249542 12 6 0 -1.437969 0.040701 0.313320 13 1 0 -1.999430 -0.856124 0.508811 14 6 0 -1.225487 0.401461 -1.003016 15 1 0 -0.848314 1.379228 -1.232950 16 1 0 -1.797512 -0.060442 -1.786229 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619006 3.6638399 2.3301442 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17053 -11.16987 -11.16962 -11.16938 -11.15290 Alpha occ. eigenvalues -- -11.15288 -1.08957 -1.03945 -0.94005 -0.87943 Alpha occ. eigenvalues -- -0.75811 -0.74721 -0.65314 -0.63692 -0.60332 Alpha occ. eigenvalues -- -0.57883 -0.52961 -0.51245 -0.50423 -0.49620 Alpha occ. eigenvalues -- -0.47972 -0.30272 -0.30058 Alpha virt. eigenvalues -- 0.15807 0.16892 0.28181 0.28804 0.31317 Alpha virt. eigenvalues -- 0.31969 0.32720 0.32981 0.37699 0.38174 Alpha virt. eigenvalues -- 0.38743 0.38751 0.41745 0.53951 0.53998 Alpha virt. eigenvalues -- 0.58237 0.58629 0.87532 0.88086 0.88575 Alpha virt. eigenvalues -- 0.93208 0.98207 0.99652 1.06222 1.07155 Alpha virt. eigenvalues -- 1.07223 1.08350 1.11643 1.13241 1.18318 Alpha virt. eigenvalues -- 1.24301 1.30014 1.30328 1.31631 1.33881 Alpha virt. eigenvalues -- 1.34739 1.38112 1.40392 1.41087 1.43299 Alpha virt. eigenvalues -- 1.46198 1.51061 1.60782 1.64793 1.65627 Alpha virt. eigenvalues -- 1.75792 1.86356 1.97259 2.23385 2.26195 Alpha virt. eigenvalues -- 2.66241 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304120 0.389704 0.397099 0.441306 -0.040893 -0.106028 2 H 0.389704 0.470964 -0.023635 -0.046098 -0.002139 0.003065 3 H 0.397099 -0.023635 0.469749 -0.051663 0.002195 0.000585 4 C 0.441306 -0.046098 -0.051663 5.272807 0.405883 0.441283 5 H -0.040893 -0.002139 0.002195 0.405883 0.464203 -0.040892 6 C -0.106028 0.003065 0.000585 0.441283 -0.040892 5.304143 7 H 0.000588 -0.000016 0.001814 -0.051688 0.002195 0.397116 8 H 0.003064 -0.000058 -0.000016 -0.046105 -0.002137 0.389715 9 C -0.016846 0.000123 0.000322 -0.036285 0.000131 0.096386 10 H 0.000123 0.000000 -0.000005 0.000512 -0.000007 -0.006570 11 H 0.000322 -0.000005 0.000002 -0.003745 0.000266 -0.011854 12 C -0.036285 0.000512 -0.003745 -0.038457 0.000026 -0.036303 13 H 0.000131 -0.000007 0.000266 0.000026 0.000003 0.000132 14 C 0.096386 -0.006570 -0.011854 -0.036303 0.000132 -0.016850 15 H -0.011862 -0.000246 0.000524 -0.003748 0.000266 0.000323 16 H -0.006575 -0.000047 -0.000245 0.000512 -0.000007 0.000124 7 8 9 10 11 12 1 C 0.000588 0.003064 -0.016846 0.000123 0.000322 -0.036285 2 H -0.000016 -0.000058 0.000123 0.000000 -0.000005 0.000512 3 H 0.001814 -0.000016 0.000322 -0.000005 0.000002 -0.003745 4 C -0.051688 -0.046105 -0.036285 0.000512 -0.003745 -0.038457 5 H 0.002195 -0.002137 0.000131 -0.000007 0.000266 0.000026 6 C 0.397116 0.389715 0.096386 -0.006570 -0.011854 -0.036303 7 H 0.469701 -0.023605 -0.011862 -0.000246 0.000524 -0.003748 8 H -0.023605 0.470906 -0.006575 -0.000047 -0.000245 0.000512 9 C -0.011862 -0.006575 5.304120 0.389704 0.397099 0.441306 10 H -0.000246 -0.000047 0.389704 0.470964 -0.023635 -0.046098 11 H 0.000524 -0.000245 0.397099 -0.023635 0.469749 -0.051663 12 C -0.003748 0.000512 0.441306 -0.046098 -0.051663 5.272807 13 H 0.000266 -0.000007 -0.040893 -0.002139 0.002195 0.405883 14 C 0.000323 0.000124 -0.106028 0.003065 0.000585 0.441283 15 H 0.000002 -0.000005 0.000588 -0.000016 0.001814 -0.051688 16 H -0.000005 0.000000 0.003064 -0.000058 -0.000016 -0.046105 13 14 15 16 1 C 0.000131 0.096386 -0.011862 -0.006575 2 H -0.000007 -0.006570 -0.000246 -0.000047 3 H 0.000266 -0.011854 0.000524 -0.000245 4 C 0.000026 -0.036303 -0.003748 0.000512 5 H 0.000003 0.000132 0.000266 -0.000007 6 C 0.000132 -0.016850 0.000323 0.000124 7 H 0.000266 0.000323 0.000002 -0.000005 8 H -0.000007 0.000124 -0.000005 0.000000 9 C -0.040893 -0.106028 0.000588 0.003064 10 H -0.002139 0.003065 -0.000016 -0.000058 11 H 0.002195 0.000585 0.001814 -0.000016 12 C 0.405883 0.441283 -0.051688 -0.046105 13 H 0.464203 -0.040892 0.002195 -0.002137 14 C -0.040892 5.304143 0.397116 0.389715 15 H 0.002195 0.397116 0.469701 -0.023605 16 H -0.002137 0.389715 -0.023605 0.470906 Mulliken charges: 1 1 C -0.414354 2 H 0.214454 3 H 0.218609 4 C -0.248236 5 H 0.210776 6 C -0.414373 7 H 0.218643 8 H 0.214481 9 C -0.414354 10 H 0.214454 11 H 0.218609 12 C -0.248236 13 H 0.210776 14 C -0.414373 15 H 0.218643 16 H 0.214481 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018709 4 C -0.037460 6 C 0.018751 9 C 0.018709 12 C -0.037460 14 C 0.018751 Electronic spatial extent (au): = 594.6451 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4871 YY= -37.8671 ZZ= -35.8517 XY= 3.3228 XZ= 1.2444 YZ= -0.5500 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7518 YY= 0.8682 ZZ= 2.8836 XY= 3.3228 XZ= 1.2444 YZ= -0.5500 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7629 YYYY= -107.9095 ZZZZ= -306.5177 XXXY= 53.1394 XXXZ= 10.9239 YYYX= 35.7633 YYYZ= -16.8831 ZZZX= 3.2204 ZZZY= -16.1021 XXYY= -85.9903 XXZZ= -113.3000 YYZZ= -73.3960 XXYZ= -7.7689 YYXZ= 2.0862 ZZXY= 14.0930 N-N= 2.277215600693D+02 E-N=-9.937157777592D+02 KE= 2.311156472358D+02 Symmetry AG KE= 1.142070913330D+02 Symmetry AU KE= 1.169085559028D+02 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RHF|3-21G|C6H10|STM13|13-Oct-2015| 0||# opt=modredundant hf/3-21g geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,0.7076867596,-0.5899820562,-1.349205878 1|H,0.8849410896,-0.2719986054,-2.3599008634|H,0.3020914004,-1.5783151 421,-1.24954227|C,1.4379691311,-0.0407006029,-0.3133203|H,1.9994304016 ,0.8561237813,-0.5088111341|C,1.2254869964,-0.4014608409,1.0030163945| H,0.8483144591,-1.3792284283,1.2329500723|H,1.7975119317,0.0604417689, 1.786228931|C,-0.7076867596,0.5899820562,1.3492058781|H,-0.8849410896, 0.2719986054,2.3599008634|H,-0.3020914004,1.5783151421,1.24954227|C,-1 .4379691311,0.0407006029,0.3133203|H,-1.9994304016,-0.8561237813,0.508 8111341|C,-1.2254869964,0.4014608409,-1.0030163945|H,-0.8483144591,1.3 792284283,-1.2329500723|H,-1.7975119317,-0.0604417689,-1.786228931||Ve rsion=EM64W-G09RevD.01|State=1-AG|HF=-231.6151856|RMSD=1.791e-009|RMSF =3.256e-003|Dipole=0.,0.,0.|Quadrupole=-2.7893721,0.6454658,2.1439063, 2.4704502,0.9252045,-0.4089275|PG=CI [X(C6H10)]||@ THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 14:17:39 2015.