Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7548. 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 07-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jo1213\computational\chair_ts_freeze.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 2.52197 0.80875 0.3444 H 2.52197 0.80875 1.42005 C 2.52197 2.0365 -0.30421 H 2.52197 2.95814 0.24374 H 2.52197 2.09783 -1.37644 C 2.52197 -0.419 -0.30421 H 2.52197 -0.48034 -1.37644 H 2.52197 -1.34064 0.24374 C 0.38124 0.90668 -1.1396 H 0.35463 0.91441 -2.21489 C 0.33262 -0.324 -0.4984 H 0.2705 -1.24041 -1.05158 H 0.35592 -0.39294 0.57311 C 0.46197 2.12805 -0.48399 H 0.49174 2.1816 0.58824 H 0.49697 3.05233 -1.02635 Add virtual bond connecting atoms C11 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C3 Dist= 3.91D+00. Add virtual bond connecting atoms H15 and C3 Dist= 4.20D+00. Add virtual bond connecting atoms H15 and H4 Dist= 4.16D+00. The following ModRedundant input section has been read: B 6 11 F B 3 14 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 estimate D2E/DX2 ! ! R2 R(1,3) 1.3885 estimate D2E/DX2 ! ! R3 R(1,6) 1.3885 estimate D2E/DX2 ! ! R4 R(3,4) 1.0722 estimate D2E/DX2 ! ! R5 R(3,5) 1.074 estimate D2E/DX2 ! ! R6 R(3,14) 2.0699 Frozen ! ! R7 R(3,15) 2.2225 estimate D2E/DX2 ! ! R8 R(4,15) 2.2008 estimate D2E/DX2 ! ! R9 R(6,7) 1.074 estimate D2E/DX2 ! ! R10 R(6,8) 1.0722 estimate D2E/DX2 ! ! R11 R(6,11) 2.2 Frozen ! ! R12 R(9,10) 1.0756 estimate D2E/DX2 ! ! R13 R(9,11) 1.3885 estimate D2E/DX2 ! ! R14 R(9,14) 1.3885 estimate D2E/DX2 ! ! R15 R(11,12) 1.0722 estimate D2E/DX2 ! ! R16 R(11,13) 1.074 estimate D2E/DX2 ! ! R17 R(14,15) 1.074 estimate D2E/DX2 ! ! R18 R(14,16) 1.0722 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.8473 estimate D2E/DX2 ! ! A2 A(2,1,6) 117.8473 estimate D2E/DX2 ! ! A3 A(3,1,6) 124.3054 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.4197 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.1212 estimate D2E/DX2 ! ! A6 A(1,3,14) 94.5703 estimate D2E/DX2 ! ! A7 A(1,3,15) 82.5392 estimate D2E/DX2 ! ! A8 A(4,3,5) 117.4591 estimate D2E/DX2 ! ! A9 A(4,3,14) 90.3649 estimate D2E/DX2 ! ! A10 A(5,3,14) 84.88 estimate D2E/DX2 ! ! A11 A(5,3,15) 113.4017 estimate D2E/DX2 ! ! A12 A(1,6,7) 121.1212 estimate D2E/DX2 ! ! A13 A(1,6,8) 121.4197 estimate D2E/DX2 ! ! A14 A(1,6,11) 90.1747 estimate D2E/DX2 ! ! A15 A(7,6,8) 117.4591 estimate D2E/DX2 ! ! A16 A(7,6,11) 85.0861 estimate D2E/DX2 ! ! A17 A(8,6,11) 94.7166 estimate D2E/DX2 ! ! A18 A(10,9,11) 117.8473 estimate D2E/DX2 ! ! A19 A(10,9,14) 117.8473 estimate D2E/DX2 ! ! A20 A(11,9,14) 124.3054 estimate D2E/DX2 ! ! A21 A(6,11,9) 92.5323 estimate D2E/DX2 ! ! A22 A(6,11,12) 93.8003 estimate D2E/DX2 ! ! A23 A(6,11,13) 83.5446 estimate D2E/DX2 ! ! A24 A(9,11,12) 121.4197 estimate D2E/DX2 ! ! A25 A(9,11,13) 121.1212 estimate D2E/DX2 ! ! A26 A(12,11,13) 117.4591 estimate D2E/DX2 ! ! A27 A(3,14,9) 93.4379 estimate D2E/DX2 ! ! A28 A(3,14,16) 92.842 estimate D2E/DX2 ! ! A29 A(9,14,15) 121.1212 estimate D2E/DX2 ! ! A30 A(9,14,16) 121.4197 estimate D2E/DX2 ! ! A31 A(15,14,16) 117.4591 estimate D2E/DX2 ! ! A32 A(4,15,14) 83.5047 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,3,14) -93.2285 estimate D2E/DX2 ! ! D4 D(2,1,3,15) -67.1173 estimate D2E/DX2 ! ! D5 D(6,1,3,4) 180.0 estimate D2E/DX2 ! ! D6 D(6,1,3,5) 0.0 estimate D2E/DX2 ! ! D7 D(6,1,3,14) 86.7715 estimate D2E/DX2 ! ! D8 D(6,1,3,15) 112.8827 estimate D2E/DX2 ! ! D9 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,8) 0.0 estimate D2E/DX2 ! ! D11 D(2,1,6,11) 95.6367 estimate D2E/DX2 ! ! D12 D(3,1,6,7) 0.0 estimate D2E/DX2 ! ! D13 D(3,1,6,8) 180.0 estimate D2E/DX2 ! ! D14 D(3,1,6,11) -84.3633 estimate D2E/DX2 ! ! D15 D(1,3,14,9) -55.6133 estimate D2E/DX2 ! ! D16 D(1,3,14,16) -177.34 estimate D2E/DX2 ! ! D17 D(4,3,14,9) -177.1797 estimate D2E/DX2 ! ! D18 D(4,3,14,16) 61.0936 estimate D2E/DX2 ! ! D19 D(5,3,14,9) 65.2782 estimate D2E/DX2 ! ! D20 D(5,3,14,16) -56.4485 estimate D2E/DX2 ! ! D21 D(14,4,15,3) 53.3349 estimate D2E/DX2 ! ! D22 D(1,6,11,9) 55.3432 estimate D2E/DX2 ! ! D23 D(1,6,11,12) 177.0721 estimate D2E/DX2 ! ! D24 D(1,6,11,13) -65.6979 estimate D2E/DX2 ! ! D25 D(7,6,11,9) -65.8883 estimate D2E/DX2 ! ! D26 D(7,6,11,12) 55.8406 estimate D2E/DX2 ! ! D27 D(7,6,11,13) 173.0706 estimate D2E/DX2 ! ! D28 D(8,6,11,9) 176.899 estimate D2E/DX2 ! ! D29 D(8,6,11,12) -61.3722 estimate D2E/DX2 ! ! D30 D(8,6,11,13) 55.8579 estimate D2E/DX2 ! ! D31 D(10,9,11,6) 96.0133 estimate D2E/DX2 ! ! D32 D(10,9,11,12) 0.0 estimate D2E/DX2 ! ! D33 D(10,9,11,13) 180.0 estimate D2E/DX2 ! ! D34 D(14,9,11,6) -83.9867 estimate D2E/DX2 ! ! D35 D(14,9,11,12) 180.0 estimate D2E/DX2 ! ! D36 D(14,9,11,13) 0.0 estimate D2E/DX2 ! ! D37 D(10,9,14,3) -95.4458 estimate D2E/DX2 ! ! D38 D(10,9,14,15) 180.0 estimate D2E/DX2 ! ! D39 D(10,9,14,16) 0.0 estimate D2E/DX2 ! ! D40 D(11,9,14,3) 84.5542 estimate D2E/DX2 ! ! D41 D(11,9,14,15) 0.0 estimate D2E/DX2 ! ! D42 D(11,9,14,16) 180.0 estimate D2E/DX2 ! ! D43 D(9,14,15,4) 114.1911 estimate D2E/DX2 ! ! D44 D(16,14,15,4) -65.8089 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 2.521967 0.808748 0.344403 2 1 0 2.521967 0.808748 1.420047 3 6 0 2.521967 2.036497 -0.304211 4 1 0 2.521967 2.958137 0.243737 5 1 0 2.521967 2.097831 -1.376442 6 6 0 2.521967 -0.419001 -0.304211 7 1 0 2.521967 -0.480335 -1.376442 8 1 0 2.521967 -1.340641 0.243737 9 6 0 0.381244 0.906683 -1.139598 10 1 0 0.354628 0.914406 -2.214885 11 6 0 0.332615 -0.323997 -0.498404 12 1 0 0.270503 -1.240407 -1.051579 13 1 0 0.355916 -0.392944 0.573110 14 6 0 0.461973 2.128048 -0.483994 15 1 0 0.491736 2.181598 0.588240 16 1 0 0.496967 3.052327 -1.026352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075644 0.000000 3 C 1.388549 2.116704 0.000000 4 H 2.151745 2.450220 1.072226 0.000000 5 H 2.150126 3.079300 1.073983 1.834422 0.000000 6 C 1.388549 2.116704 2.455497 3.421302 2.735712 7 H 2.150126 3.079300 2.735712 3.801062 2.578166 8 H 2.151745 2.450220 3.421302 4.298778 3.801062 9 C 2.606635 3.338274 2.560673 3.271815 2.461224 10 H 3.355366 4.233350 3.099536 3.862514 2.607842 11 C 2.605129 3.123593 3.225353 4.014529 3.380749 12 H 3.349163 3.921360 4.045460 4.937074 4.039611 13 H 2.487599 2.617851 3.371002 4.003749 3.833601 14 C 2.582706 3.099920 2.069850 2.337138 2.245206 15 H 2.462928 2.588138 2.222468 2.200803 2.826452 16 H 3.318620 3.888334 2.377819 2.392201 2.265888 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 2.652923 2.561759 3.398054 0.000000 10 H 3.182139 2.710286 3.978369 1.075644 0.000000 11 C 2.200000 2.364034 2.525391 1.388549 2.116704 12 H 2.510450 2.398403 2.599419 2.151745 2.450220 13 H 2.337125 2.915505 2.387131 2.150126 3.079300 14 C 3.280756 3.441468 4.099387 1.388549 2.116704 15 H 3.417809 3.881714 4.080035 2.150126 3.079300 16 H 4.083164 4.086917 5.001192 2.151745 2.450220 11 12 13 14 15 11 C 0.000000 12 H 1.072226 0.000000 13 H 1.073983 1.834422 0.000000 14 C 2.455497 3.421302 2.735712 0.000000 15 H 2.735712 3.801062 2.578166 1.073983 0.000000 16 H 3.421302 4.298778 3.801062 1.072226 1.834422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.317064 -1.217594 -0.321931 2 1 0 0.402484 -1.584529 -1.329438 3 6 0 -0.933685 -1.259309 0.279697 4 1 0 -1.790409 -1.643641 -0.237970 5 1 0 -1.078745 -0.906676 1.283713 6 6 0 1.464794 -0.733355 0.291498 7 1 0 1.439554 -0.354447 1.296103 8 1 0 2.408547 -0.722866 -0.217312 9 6 0 -0.322424 1.227043 0.317875 10 1 0 -0.420656 1.616563 1.315690 11 6 0 0.920922 1.316427 -0.293820 12 1 0 1.759763 1.758272 0.206966 13 1 0 1.077997 0.944343 -1.288968 14 6 0 -1.447300 0.667897 -0.273797 15 1 0 -1.408534 0.263414 -1.267945 16 1 0 -2.386224 0.622906 0.242019 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4414532 4.2240904 2.5259369 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.9206421126 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 9.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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. Keep R1 ints in memory in canonical form, NReq=4724673. 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) = -231.569939508 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0013 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17272 -11.17090 -11.17011 -11.16739 -11.15408 Alpha occ. eigenvalues -- -11.15318 -1.10560 -1.02500 -0.96174 -0.86817 Alpha occ. eigenvalues -- -0.76744 -0.75472 -0.65734 -0.63844 -0.61945 Alpha occ. eigenvalues -- -0.58125 -0.54198 -0.51715 -0.50533 -0.49973 Alpha occ. eigenvalues -- -0.48042 -0.29066 -0.28686 Alpha virt. eigenvalues -- 0.14979 0.17922 0.26849 0.27874 0.28641 Alpha virt. eigenvalues -- 0.29096 0.33084 0.35172 0.36874 0.37044 Alpha virt. eigenvalues -- 0.38478 0.39568 0.42283 0.52967 0.55751 Alpha virt. eigenvalues -- 0.57454 0.60656 0.89530 0.89834 0.92471 Alpha virt. eigenvalues -- 0.93595 0.96890 1.00250 1.02560 1.05690 Alpha virt. eigenvalues -- 1.06228 1.08483 1.14179 1.16302 1.19500 Alpha virt. eigenvalues -- 1.23479 1.29008 1.31116 1.32091 1.34440 Alpha virt. eigenvalues -- 1.36230 1.37006 1.41937 1.42683 1.43100 Alpha virt. eigenvalues -- 1.49026 1.55150 1.62631 1.64497 1.71946 Alpha virt. eigenvalues -- 1.78151 1.86509 2.14849 2.20229 2.26997 Alpha virt. eigenvalues -- 2.78491 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.363224 0.404735 0.431170 -0.046213 -0.048801 0.477814 2 H 0.404735 0.453595 -0.040036 -0.001212 0.001820 -0.037692 3 C 0.431170 -0.040036 5.427459 0.392638 0.401291 -0.094171 4 H -0.046213 -0.001212 0.392638 0.454688 -0.019418 0.002360 5 H -0.048801 0.001820 0.401291 -0.019418 0.456393 0.001957 6 C 0.477814 -0.037692 -0.094171 0.002360 0.001957 5.345976 7 H -0.050460 0.001821 0.001722 0.000000 0.001296 0.400780 8 H -0.047005 -0.001315 0.002377 -0.000045 0.000004 0.391766 9 C -0.094043 0.000807 -0.071382 0.001723 -0.007981 -0.051501 10 H 0.000739 0.000002 0.000434 -0.000017 0.000840 0.000459 11 C -0.058596 0.000460 -0.016635 0.000151 0.000693 0.022933 12 H 0.000967 -0.000009 0.000106 0.000000 -0.000002 -0.003757 13 H -0.007494 0.000586 0.000556 -0.000006 0.000023 -0.016704 14 C -0.067023 0.000395 0.055193 -0.012223 -0.025309 -0.013927 15 H -0.008152 0.000939 -0.027009 -0.001716 0.002106 0.000582 16 H 0.001709 -0.000014 -0.010369 -0.001019 -0.001324 0.000093 7 8 9 10 11 12 1 C -0.050460 -0.047005 -0.094043 0.000739 -0.058596 0.000967 2 H 0.001821 -0.001315 0.000807 0.000002 0.000460 -0.000009 3 C 0.001722 0.002377 -0.071382 0.000434 -0.016635 0.000106 4 H 0.000000 -0.000045 0.001723 -0.000017 0.000151 0.000000 5 H 0.001296 0.000004 -0.007981 0.000840 0.000693 -0.000002 6 C 0.400780 0.391766 -0.051501 0.000459 0.022933 -0.003757 7 H 0.455354 -0.020783 -0.005479 0.000529 -0.014550 -0.000735 8 H -0.020783 0.455730 0.000964 -0.000008 -0.003882 -0.000443 9 C -0.005479 0.000964 5.357190 0.405032 0.478920 -0.046695 10 H 0.000529 -0.000008 0.405032 0.453518 -0.037338 -0.001347 11 C -0.014550 -0.003882 0.478920 -0.037338 5.354860 0.392035 12 H -0.000735 -0.000443 -0.046695 -0.001347 0.392035 0.455819 13 H 0.001161 -0.000664 -0.050819 0.001823 0.402645 -0.020875 14 C 0.000446 0.000072 0.429345 -0.040155 -0.094436 0.002379 15 H 0.000020 -0.000002 -0.048714 0.001813 0.002059 0.000003 16 H -0.000003 0.000000 -0.046005 -0.001225 0.002352 -0.000044 13 14 15 16 1 C -0.007494 -0.067023 -0.008152 0.001709 2 H 0.000586 0.000395 0.000939 -0.000014 3 C 0.000556 0.055193 -0.027009 -0.010369 4 H -0.000006 -0.012223 -0.001716 -0.001019 5 H 0.000023 -0.025309 0.002106 -0.001324 6 C -0.016704 -0.013927 0.000582 0.000093 7 H 0.001161 0.000446 0.000020 -0.000003 8 H -0.000664 0.000072 -0.000002 0.000000 9 C -0.050819 0.429345 -0.048714 -0.046005 10 H 0.001823 -0.040155 0.001813 -0.001225 11 C 0.402645 -0.094436 0.002059 0.002352 12 H -0.020875 0.002379 0.000003 -0.000044 13 H 0.458926 0.001787 0.001284 0.000001 14 C 0.001787 5.420256 0.401546 0.392209 15 H 0.001284 0.401546 0.457719 -0.019673 16 H 0.000001 0.392209 -0.019673 0.453263 Mulliken charges: 1 1 C -0.252569 2 H 0.215117 3 C -0.453343 4 H 0.230309 5 H 0.236414 6 C -0.426967 7 H 0.228880 8 H 0.223233 9 C -0.251361 10 H 0.214899 11 C -0.431670 12 H 0.222599 13 H 0.227770 14 C -0.450554 15 H 0.237194 16 H 0.230049 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037452 3 C 0.013380 6 C 0.025146 9 C -0.036461 11 C 0.018699 14 C 0.016689 Electronic spatial extent (au): = 561.1396 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0709 Y= -0.0359 Z= 0.0139 Tot= 0.0807 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4947 YY= -46.0038 ZZ= -37.0016 XY= 2.6245 XZ= -0.7643 YZ= 3.2557 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0053 YY= -6.5038 ZZ= 2.4984 XY= 2.6245 XZ= -0.7643 YZ= 3.2557 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1383 YYY= 0.6189 ZZZ= 0.1016 XYY= 0.4416 XXY= -0.2389 XXZ= 0.1609 XZZ= 0.0544 YZZ= -0.1434 YYZ= 0.0837 XYZ= -0.2732 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -315.2141 YYYY= -379.8264 ZZZZ= -90.8957 XXXY= 9.6237 XXXZ= -5.2472 YYYX= 11.7791 YYYZ= 14.7936 ZZZX= -1.6005 ZZZY= 6.8882 XXYY= -115.2517 XXZZ= -71.0936 YYZZ= -72.8085 XXYZ= 6.7880 YYXZ= -0.1200 ZZXY= 1.2196 N-N= 2.329206421126D+02 E-N=-1.004069370546D+03 KE= 2.312674913698D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.072996082 -0.018136209 -0.000397769 2 1 -0.000986574 -0.000069714 0.000448352 3 6 -0.038942768 -0.008568315 -0.003067259 4 1 0.014663715 -0.000245154 -0.000316997 5 1 0.025929855 0.001127291 0.003620475 6 6 -0.025767114 0.028921302 0.008974141 7 1 0.017926159 -0.001307299 0.003760392 8 1 0.006121592 0.000207951 -0.000097669 9 6 -0.071922393 -0.016238781 0.000714113 10 1 0.000961476 -0.000013587 -0.000417646 11 6 0.025571498 0.024917356 -0.009908249 12 1 -0.006882675 0.000544478 0.000234023 13 1 -0.019869870 -0.000619296 -0.003856505 14 6 0.039775903 -0.013743216 0.002915760 15 1 -0.027405756 0.002762398 -0.003129071 16 1 -0.012169127 0.000460795 0.000523910 ------------------------------------------------------------------- Cartesian Forces: Max 0.072996082 RMS 0.020453741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034360836 RMS 0.008491511 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 --- 0.01163 0.02202 0.02240 0.02240 0.02955 Eigenvalues --- 0.03471 0.03652 0.04245 0.05076 0.05387 Eigenvalues --- 0.05830 0.06024 0.07282 0.08069 0.08079 Eigenvalues --- 0.08174 0.08361 0.08895 0.09479 0.09915 Eigenvalues --- 0.12152 0.12603 0.14222 0.16000 0.16000 Eigenvalues --- 0.21232 0.32562 0.34639 0.36526 0.36526 Eigenvalues --- 0.36731 0.36731 0.36731 0.36950 0.36950 Eigenvalues --- 0.36950 0.41455 0.44327 0.47564 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.34901657D-02 EMin= 1.16265607D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05097347 RMS(Int)= 0.00626115 Iteration 2 RMS(Cart)= 0.00447401 RMS(Int)= 0.00248703 Iteration 3 RMS(Cart)= 0.00002537 RMS(Int)= 0.00248688 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00248688 Iteration 1 RMS(Cart)= 0.00014484 RMS(Int)= 0.00009813 Iteration 2 RMS(Cart)= 0.00005535 RMS(Int)= 0.00010926 Iteration 3 RMS(Cart)= 0.00002255 RMS(Int)= 0.00011916 Iteration 4 RMS(Cart)= 0.00000920 RMS(Int)= 0.00012386 Iteration 5 RMS(Cart)= 0.00000376 RMS(Int)= 0.00012588 Iteration 6 RMS(Cart)= 0.00000153 RMS(Int)= 0.00012671 Iteration 7 RMS(Cart)= 0.00000063 RMS(Int)= 0.00012706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 0.00045 0.00000 0.00110 0.00110 2.03377 R2 2.62398 -0.00685 0.00000 -0.01195 -0.01157 2.61240 R3 2.62398 -0.02517 0.00000 -0.05138 -0.05177 2.57220 R4 2.02621 -0.00326 0.00000 -0.00419 -0.00474 2.02148 R5 2.02953 -0.00355 0.00000 -0.00864 -0.00864 2.02089 R6 3.91145 0.02012 0.00000 0.00000 0.00000 3.91145 R7 4.19986 0.00878 0.00000 0.05986 0.05832 4.25817 R8 4.15892 0.01060 0.00000 0.13156 0.13104 4.28995 R9 2.02953 -0.00368 0.00000 -0.00896 -0.00896 2.02058 R10 2.02621 -0.00023 0.00000 -0.00055 -0.00055 2.02566 R11 4.15740 0.03436 0.00000 0.00000 0.00000 4.15740 R12 2.03267 0.00039 0.00000 0.00096 0.00096 2.03364 R13 2.62398 -0.02518 0.00000 -0.04979 -0.05015 2.57383 R14 2.62398 -0.00446 0.00000 -0.00576 -0.00535 2.61863 R15 2.02621 -0.00019 0.00000 -0.00045 -0.00045 2.02576 R16 2.02953 -0.00424 0.00000 -0.01032 -0.01032 2.01922 R17 2.02953 -0.00574 0.00000 -0.01803 -0.01746 2.01207 R18 2.02621 -0.00026 0.00000 -0.00064 -0.00064 2.02557 A1 2.05682 0.00283 0.00000 0.01778 0.01761 2.07443 A2 2.05682 0.00269 0.00000 0.01708 0.01687 2.07370 A3 2.16954 -0.00552 0.00000 -0.03486 -0.04151 2.12802 A4 2.11917 -0.00253 0.00000 -0.02294 -0.02704 2.09213 A5 2.11396 0.00258 0.00000 0.02246 0.01545 2.12942 A6 1.65056 0.00469 0.00000 0.05251 0.05398 1.70455 A7 1.44058 0.00595 0.00000 0.04966 0.05178 1.49236 A8 2.05005 -0.00006 0.00000 0.00048 -0.00478 2.04527 A9 1.57717 0.00189 0.00000 0.04382 0.04467 1.62184 A10 1.48144 0.00941 0.00000 0.07211 0.07062 1.55205 A11 1.97923 0.00627 0.00000 0.06055 0.05903 2.03827 A12 2.11396 0.00406 0.00000 0.01502 0.00704 2.12101 A13 2.11917 -0.00354 0.00000 -0.01103 -0.01478 2.10440 A14 1.57385 0.00518 0.00000 0.07513 0.07753 1.65138 A15 2.05005 -0.00051 0.00000 -0.00398 -0.00817 2.04188 A16 1.48503 0.00516 0.00000 0.05644 0.05537 1.54040 A17 1.65312 0.00416 0.00000 0.03412 0.03288 1.68600 A18 2.05682 0.00260 0.00000 0.01497 0.01416 2.07099 A19 2.05682 0.00253 0.00000 0.01462 0.01397 2.07079 A20 2.16954 -0.00513 0.00000 -0.02959 -0.03641 2.13312 A21 1.61499 0.00541 0.00000 0.06676 0.06858 1.68358 A22 1.63712 0.00833 0.00000 0.05114 0.04971 1.68684 A23 1.45813 0.00217 0.00000 0.05696 0.05635 1.51448 A24 2.11917 -0.00385 0.00000 -0.01162 -0.01613 2.10304 A25 2.11396 0.00424 0.00000 0.01709 0.00930 2.12327 A26 2.05005 -0.00039 0.00000 -0.00547 -0.01074 2.03931 A27 1.63080 0.00915 0.00000 0.08006 0.08065 1.71145 A28 1.62040 0.00479 0.00000 0.05457 0.05452 1.67491 A29 2.11396 0.00475 0.00000 0.02591 0.01962 2.13358 A30 2.11917 -0.00225 0.00000 -0.01303 -0.01883 2.10034 A31 2.05005 -0.00250 0.00000 -0.01289 -0.01760 2.03245 A32 1.45743 0.00650 0.00000 -0.01791 -0.01790 1.43953 D1 0.00000 0.00799 0.00000 0.09602 0.09557 0.09557 D2 3.14159 -0.01076 0.00000 -0.10215 -0.10334 3.03826 D3 -1.62714 0.00317 0.00000 0.01469 0.01485 -1.61229 D4 -1.17142 0.00046 0.00000 0.00123 0.00242 -1.16900 D5 3.14159 -0.00212 0.00000 -0.03358 -0.03314 3.10846 D6 0.00000 -0.02087 0.00000 -0.23175 -0.23205 -0.23205 D7 1.51445 -0.00694 0.00000 -0.11490 -0.11386 1.40059 D8 1.97017 -0.00965 0.00000 -0.12837 -0.12629 1.84388 D9 3.14159 0.00827 0.00000 0.09660 0.09706 -3.04453 D10 0.00000 -0.00850 0.00000 -0.09961 -0.09937 -0.09937 D11 1.66917 -0.00067 0.00000 -0.01412 -0.01508 1.65409 D12 0.00000 0.01839 0.00000 0.22619 0.22572 0.22572 D13 3.14159 0.00161 0.00000 0.02999 0.02929 -3.11230 D14 -1.47242 0.00944 0.00000 0.11547 0.11357 -1.35884 D15 -0.97064 -0.00264 0.00000 -0.02251 -0.02056 -0.99119 D16 -3.09517 -0.00174 0.00000 -0.02257 -0.02278 -3.11794 D17 -3.09237 -0.00055 0.00000 -0.00671 -0.00487 -3.09724 D18 1.06628 0.00035 0.00000 -0.00678 -0.00708 1.05920 D19 1.13932 0.00006 0.00000 -0.00006 0.00168 1.14100 D20 -0.98521 0.00097 0.00000 -0.00013 -0.00054 -0.98575 D21 0.93087 -0.00112 0.00000 -0.03668 -0.03689 0.89398 D22 0.96592 0.00596 0.00000 0.01768 0.01509 0.98101 D23 3.09049 0.00343 0.00000 0.01778 0.01683 3.10732 D24 -1.14664 0.00229 0.00000 0.00846 0.00696 -1.13968 D25 -1.14997 0.00264 0.00000 0.01275 0.01057 -1.13939 D26 0.97460 0.00011 0.00000 0.01285 0.01231 0.98691 D27 3.02065 -0.00102 0.00000 0.00352 0.00245 3.02310 D28 3.08747 0.00313 0.00000 0.01586 0.01476 3.10223 D29 -1.07115 0.00060 0.00000 0.01596 0.01649 -1.05465 D30 0.97490 -0.00053 0.00000 0.00664 0.00663 0.98153 D31 1.67575 0.00475 0.00000 0.00749 0.00596 1.68171 D32 0.00000 -0.00798 0.00000 -0.09274 -0.09242 -0.09242 D33 3.14159 0.01047 0.00000 0.11392 0.11419 -3.02740 D34 -1.46584 0.01619 0.00000 0.14851 0.14586 -1.31999 D35 3.14159 0.00345 0.00000 0.04828 0.04748 -3.09412 D36 0.00000 0.02190 0.00000 0.25495 0.25409 0.25409 D37 -1.66584 -0.00024 0.00000 0.01083 0.01179 -1.65406 D38 3.14159 -0.00159 0.00000 -0.07882 -0.08034 3.06126 D39 0.00000 0.01081 0.00000 0.12314 0.12269 0.12269 D40 1.47575 -0.01167 0.00000 -0.13020 -0.12809 1.34766 D41 0.00000 -0.01302 0.00000 -0.21985 -0.22022 -0.22022 D42 3.14159 -0.00063 0.00000 -0.01788 -0.01719 3.12440 D43 1.99301 0.00487 0.00000 0.09471 0.09730 2.09031 D44 -1.14858 -0.00705 0.00000 -0.09952 -0.09832 -1.24690 Item Value Threshold Converged? Maximum Force 0.025820 0.000450 NO RMS Force 0.007384 0.000300 NO Maximum Displacement 0.212127 0.001800 NO RMS Displacement 0.054358 0.001200 NO Predicted change in Energy=-3.207782D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.601172 0.806133 0.370238 2 1 0 2.606643 0.806134 1.446448 3 6 0 2.528087 2.014899 -0.296575 4 1 0 2.566752 2.930726 0.254846 5 1 0 2.612550 2.081290 -1.360576 6 6 0 2.517921 -0.383811 -0.285380 7 1 0 2.597111 -0.442246 -1.350085 8 1 0 2.550355 -1.308218 0.256337 9 6 0 0.289893 0.896157 -1.161218 10 1 0 0.242375 0.905357 -2.236283 11 6 0 0.331851 -0.304458 -0.519475 12 1 0 0.232657 -1.219130 -1.069647 13 1 0 0.275848 -0.373384 0.545351 14 6 0 0.469305 2.097261 -0.493855 15 1 0 0.452886 2.164778 0.568617 16 1 0 0.445915 3.024210 -1.031589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076224 0.000000 3 C 1.382424 2.122597 0.000000 4 H 2.128002 2.436268 1.069719 0.000000 5 H 2.149853 3.083090 1.069410 1.825713 0.000000 6 C 1.361151 2.103110 2.398758 3.358628 2.691044 7 H 2.125553 3.062538 2.674361 3.735460 2.523604 8 H 2.118027 2.426936 3.368875 4.238976 3.755934 9 C 2.774071 3.489321 2.647395 3.365827 2.615152 10 H 3.516777 4.377456 3.196565 3.963656 2.787007 11 C 2.678585 3.205144 3.201961 4.007589 3.405999 12 H 3.432903 4.008521 4.040493 4.942022 4.079375 13 H 2.613247 2.763304 3.389000 4.031101 3.888207 14 C 2.637902 3.162278 2.069852 2.377920 2.311917 15 H 2.549589 2.693543 2.253327 2.270145 2.897051 16 H 3.395602 3.966015 2.427837 2.482258 2.385716 6 7 8 9 10 6 C 0.000000 7 H 1.069243 0.000000 8 H 1.071933 1.825565 0.000000 9 C 2.714685 2.673994 3.460985 0.000000 10 H 3.262833 2.854147 4.054607 1.076154 0.000000 11 C 2.200000 2.416671 2.555617 1.362010 2.102162 12 H 2.556416 2.504563 2.671684 2.118041 2.423752 13 H 2.391049 2.997612 2.476050 2.127042 3.061664 14 C 3.224284 3.421956 4.060892 1.385717 2.123249 15 H 3.389541 3.882743 4.069226 2.151347 3.081869 16 H 4.057665 4.092114 4.985715 2.137699 2.445865 11 12 13 14 15 11 C 0.000000 12 H 1.071985 0.000000 13 H 1.068523 1.823559 0.000000 14 C 2.405785 3.374312 2.687278 0.000000 15 H 2.701059 3.766064 2.544436 1.064742 0.000000 16 H 3.369763 4.248866 3.749574 1.071886 1.816406 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.335179 -0.156044 -0.307666 2 1 0 1.721525 -0.209018 -1.310757 3 6 0 0.845803 -1.307435 0.280472 4 1 0 0.936132 -2.244742 -0.227067 5 1 0 0.536542 -1.333781 1.303849 6 6 0 1.208921 1.063678 0.283155 7 1 0 0.913724 1.161476 1.306178 8 1 0 1.572791 1.946091 -0.204682 9 6 0 -1.353225 0.166589 0.295541 10 1 0 -1.779363 0.216553 1.282464 11 6 0 -0.902696 1.315685 -0.280371 12 1 0 -1.048593 2.260624 0.204353 13 1 0 -0.566501 1.340343 -1.294326 14 6 0 -1.135820 -1.078764 -0.271947 15 1 0 -0.784907 -1.194590 -1.270505 16 1 0 -1.490326 -1.965202 0.215385 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5952947 4.0087166 2.4816076 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3794928020 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 9.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\chair_ts_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.825397 0.002346 0.003796 -0.564535 Ang= 68.74 deg. 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 canonical form, NReq=4724589. 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) = -231.601868278 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.038364381 -0.006045321 0.000777570 2 1 -0.001231140 0.000810863 -0.000674337 3 6 -0.036478187 0.006712678 -0.002156597 4 1 0.011352062 0.003516319 -0.001045782 5 1 0.017659728 -0.000336568 0.000667423 6 6 -0.012748330 -0.000335078 0.003826301 7 1 0.009804413 -0.001029119 0.000220284 8 1 0.003130642 -0.001859853 -0.001274017 9 6 -0.033993853 -0.002307747 -0.000046412 10 1 0.001046619 0.000910856 0.000587872 11 6 0.010996238 -0.001687286 -0.004161729 12 1 -0.003715766 -0.001628790 0.001182589 13 1 -0.010722427 -0.000540934 0.000088902 14 6 0.036296733 0.001627443 -0.002596492 15 1 -0.021808512 0.000332235 0.003707001 16 1 -0.007952600 0.001860302 0.000897423 ------------------------------------------------------------------- Cartesian Forces: Max 0.038364381 RMS 0.012039281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016958103 RMS 0.003986948 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= -3.19D-02 DEPred=-3.21D-02 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 6.98D-01 DXNew= 5.0454D-01 2.0942D+00 Trust test= 9.95D-01 RLast= 6.98D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01101 0.02138 0.02249 0.02261 0.02702 Eigenvalues --- 0.03408 0.03988 0.04263 0.05239 0.05361 Eigenvalues --- 0.05881 0.06171 0.06967 0.08032 0.08111 Eigenvalues --- 0.08333 0.08485 0.08910 0.09170 0.09416 Eigenvalues --- 0.12352 0.13780 0.14006 0.15875 0.15907 Eigenvalues --- 0.20931 0.32493 0.34710 0.36526 0.36529 Eigenvalues --- 0.36731 0.36731 0.36794 0.36950 0.36950 Eigenvalues --- 0.36983 0.42118 0.43967 0.47569 0.52065 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.12237786D-02 EMin= 1.10110252D-02 Quartic linear search produced a step of 0.81213. Iteration 1 RMS(Cart)= 0.05181049 RMS(Int)= 0.01324750 Iteration 2 RMS(Cart)= 0.00854835 RMS(Int)= 0.00537046 Iteration 3 RMS(Cart)= 0.00008064 RMS(Int)= 0.00536957 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00536957 Iteration 1 RMS(Cart)= 0.00014678 RMS(Int)= 0.00008482 Iteration 2 RMS(Cart)= 0.00004678 RMS(Int)= 0.00009416 Iteration 3 RMS(Cart)= 0.00001857 RMS(Int)= 0.00010224 Iteration 4 RMS(Cart)= 0.00000742 RMS(Int)= 0.00010600 Iteration 5 RMS(Cart)= 0.00000297 RMS(Int)= 0.00010757 Iteration 6 RMS(Cart)= 0.00000119 RMS(Int)= 0.00010821 Iteration 7 RMS(Cart)= 0.00000047 RMS(Int)= 0.00010846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03377 -0.00068 0.00089 -0.00396 -0.00307 2.03070 R2 2.61240 0.00825 -0.00940 0.04003 0.03108 2.64348 R3 2.57220 0.00367 -0.04205 0.05023 0.00767 2.57987 R4 2.02148 0.00098 -0.00385 0.01271 0.00816 2.02964 R5 2.02089 0.00071 -0.00702 0.00960 0.00258 2.02347 R6 3.91145 0.00191 0.00000 0.00000 0.00000 3.91145 R7 4.25817 0.00503 0.04736 0.12328 0.16854 4.42671 R8 4.28995 0.00756 0.10642 0.17310 0.27947 4.56943 R9 2.02058 0.00056 -0.00727 0.00916 0.00188 2.02246 R10 2.02566 0.00105 -0.00045 0.00524 0.00479 2.03045 R11 4.15740 0.01696 0.00000 0.00000 0.00000 4.15740 R12 2.03364 -0.00063 0.00078 -0.00360 -0.00282 2.03081 R13 2.57383 0.00404 -0.04073 0.04807 0.00688 2.58071 R14 2.61863 0.00705 -0.00435 0.02882 0.02497 2.64359 R15 2.02576 0.00113 -0.00037 0.00549 0.00512 2.03088 R16 2.01922 0.00069 -0.00838 0.01072 0.00234 2.02155 R17 2.01207 0.00023 -0.01418 0.00903 -0.00426 2.00781 R18 2.02557 0.00133 -0.00052 0.00657 0.00605 2.03162 A1 2.07443 -0.00123 0.01430 -0.03072 -0.01753 2.05691 A2 2.07370 0.00046 0.01370 -0.01407 -0.00204 2.07166 A3 2.12802 0.00022 -0.03371 0.04002 -0.00622 2.12181 A4 2.09213 0.00069 -0.02196 0.02036 -0.01300 2.07913 A5 2.12942 -0.00255 0.01255 -0.03751 -0.04259 2.08683 A6 1.70455 0.00326 0.04384 0.01182 0.05674 1.76129 A7 1.49236 0.00394 0.04205 0.03086 0.07567 1.56803 A8 2.04527 -0.00030 -0.00388 -0.00202 -0.02201 2.02326 A9 1.62184 0.00147 0.03628 0.03136 0.06814 1.68997 A10 1.55205 0.00633 0.05735 0.05538 0.11319 1.66525 A11 2.03827 0.00580 0.04794 0.04445 0.09127 2.12954 A12 2.12101 -0.00057 0.00572 -0.01911 -0.02833 2.09268 A13 2.10440 0.00038 -0.01200 0.02319 0.00450 2.10890 A14 1.65138 0.00070 0.06297 0.00208 0.06770 1.71908 A15 2.04188 -0.00115 -0.00664 -0.01133 -0.02621 2.01567 A16 1.54040 0.00391 0.04497 0.02974 0.07488 1.61528 A17 1.68600 0.00240 0.02670 0.00443 0.02877 1.71477 A18 2.07099 0.00063 0.01150 -0.00470 0.00496 2.07594 A19 2.07079 -0.00170 0.01134 -0.02911 -0.01869 2.05210 A20 2.13312 0.00051 -0.02957 0.03111 -0.01048 2.12264 A21 1.68358 0.00089 0.05570 -0.00180 0.05588 1.73946 A22 1.68684 0.00321 0.04037 0.00484 0.04260 1.72944 A23 1.51448 0.00368 0.04577 0.03493 0.08150 1.59598 A24 2.10304 0.00013 -0.01310 0.02304 0.00221 2.10525 A25 2.12327 -0.00063 0.00755 -0.02218 -0.02926 2.09401 A26 2.03931 -0.00106 -0.00872 -0.00889 -0.02804 2.01127 A27 1.71145 0.00386 0.06550 0.00584 0.07146 1.78291 A28 1.67491 0.00248 0.04427 0.03209 0.07742 1.75233 A29 2.13358 -0.00044 0.01593 -0.02382 -0.02428 2.10929 A30 2.10034 0.00007 -0.01529 0.01515 -0.01485 2.08550 A31 2.03245 -0.00126 -0.01429 -0.01182 -0.04256 1.98989 A32 1.43953 -0.00109 -0.01453 -0.05075 -0.06645 1.37308 D1 0.09557 0.00556 0.07762 0.05641 0.13080 0.22637 D2 3.03826 -0.00744 -0.08392 -0.05884 -0.14052 2.89774 D3 -1.61229 0.00173 0.01206 0.00817 0.01927 -1.59302 D4 -1.16900 0.00155 0.00196 0.00590 0.00778 -1.16122 D5 3.10846 0.00056 -0.02691 0.01173 -0.01654 3.09192 D6 -0.23205 -0.01244 -0.18845 -0.10352 -0.28786 -0.51990 D7 1.40059 -0.00327 -0.09247 -0.03651 -0.12807 1.27252 D8 1.84388 -0.00345 -0.10257 -0.03878 -0.13955 1.70433 D9 -3.04453 0.00418 0.07883 0.00802 0.08516 -2.95937 D10 -0.09937 -0.00413 -0.08070 -0.03747 -0.11767 -0.21703 D11 1.65409 -0.00080 -0.01225 -0.02654 -0.03928 1.61481 D12 0.22572 0.00930 0.18331 0.05387 0.23481 0.46053 D13 -3.11230 0.00099 0.02379 0.00838 0.03198 -3.08032 D14 -1.35884 0.00432 0.09224 0.01931 0.11037 -1.24848 D15 -0.99119 0.00209 -0.01670 0.05332 0.03918 -0.95201 D16 -3.11794 0.00063 -0.01850 0.02902 0.01097 -3.10697 D17 -3.09724 0.00065 -0.00395 0.02508 0.02486 -3.07237 D18 1.05920 -0.00081 -0.00575 0.00078 -0.00334 1.05586 D19 1.14100 0.00064 0.00136 0.02429 0.02820 1.16920 D20 -0.98575 -0.00082 -0.00044 -0.00001 -0.00001 -0.98576 D21 0.89398 -0.00137 -0.02996 -0.03962 -0.06937 0.82461 D22 0.98101 -0.00051 0.01226 -0.02395 -0.01490 0.96611 D23 3.10732 0.00047 0.01367 0.00035 0.01257 3.11989 D24 -1.13968 -0.00024 0.00566 -0.00506 -0.00171 -1.14139 D25 -1.13939 -0.00025 0.00859 -0.00707 -0.00186 -1.14125 D26 0.98691 0.00073 0.01000 0.01723 0.02562 1.01253 D27 3.02310 0.00002 0.00199 0.01182 0.01133 3.03443 D28 3.10223 0.00040 0.01198 0.00083 0.01139 3.11362 D29 -1.05465 0.00138 0.01340 0.02513 0.03886 -1.01579 D30 0.98153 0.00067 0.00538 0.01972 0.02458 1.00611 D31 1.68171 0.00034 0.00484 -0.02720 -0.02381 1.65790 D32 -0.09242 -0.00405 -0.07506 -0.03727 -0.11158 -0.20400 D33 -3.02740 0.00516 0.09274 0.01037 0.10097 -2.92643 D34 -1.31999 0.00518 0.11846 -0.00214 0.11402 -1.20597 D35 -3.09412 0.00079 0.03856 -0.01222 0.02625 -3.06787 D36 0.25409 0.01000 0.20635 0.03543 0.23880 0.49289 D37 -1.65406 0.00073 0.00957 0.00801 0.01688 -1.63717 D38 3.06126 -0.00374 -0.06524 -0.06966 -0.13535 2.92591 D39 0.12269 0.00612 0.09964 0.05387 0.15143 0.27412 D40 1.34766 -0.00393 -0.10403 -0.01517 -0.11734 1.23032 D41 -0.22022 -0.00840 -0.17885 -0.09284 -0.26957 -0.48979 D42 3.12440 0.00146 -0.01396 0.03069 0.01721 -3.14157 D43 2.09031 0.00503 0.07902 0.03279 0.11184 2.20214 D44 -1.24690 -0.00433 -0.07984 -0.08319 -0.15742 -1.40431 Item Value Threshold Converged? Maximum Force 0.012318 0.000450 NO RMS Force 0.003577 0.000300 NO Maximum Displacement 0.261621 0.001800 NO RMS Displacement 0.058307 0.001200 NO Predicted change in Energy=-1.554483D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.685298 0.800724 0.371525 2 1 0 2.683943 0.802712 1.446124 3 6 0 2.532147 2.026713 -0.284476 4 1 0 2.629660 2.936399 0.278123 5 1 0 2.750994 2.097334 -1.330269 6 6 0 2.515331 -0.385766 -0.282043 7 1 0 2.678812 -0.441264 -1.338265 8 1 0 2.580715 -1.319431 0.245660 9 6 0 0.210305 0.888187 -1.163835 10 1 0 0.161076 0.903659 -2.237255 11 6 0 0.330002 -0.312875 -0.524986 12 1 0 0.187833 -1.234044 -1.059972 13 1 0 0.183281 -0.372532 0.532984 14 6 0 0.475818 2.096207 -0.510232 15 1 0 0.345524 2.187468 0.540278 16 1 0 0.370582 3.022204 -1.046207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074602 0.000000 3 C 1.398871 2.125135 0.000000 4 H 2.138440 2.433063 1.074037 0.000000 5 H 2.140470 3.064131 1.070777 1.818151 0.000000 6 C 1.365210 2.104155 2.412539 3.370999 2.705568 7 H 2.113281 3.049643 2.687544 3.744827 2.539637 8 H 2.126462 2.440340 3.388228 4.256235 3.766541 9 C 2.913858 3.596954 2.731385 3.482483 2.818659 10 H 3.631532 4.465684 3.270562 4.068546 2.992518 11 C 2.755223 3.266626 3.221950 4.060935 3.509814 12 H 3.525166 4.081599 4.090200 5.014539 4.211999 13 H 2.768156 2.910040 3.455689 4.122953 4.020584 14 C 2.708796 3.221223 2.069851 2.442634 2.418448 15 H 2.725083 2.864666 2.342516 2.418036 3.048500 16 H 3.507541 4.060726 2.498719 2.620046 2.569520 6 7 8 9 10 6 C 0.000000 7 H 1.070239 0.000000 8 H 1.074466 1.813731 0.000000 9 C 2.777347 2.809162 3.532577 0.000000 10 H 3.320842 2.992657 4.118453 1.074660 0.000000 11 C 2.200000 2.488939 2.583169 1.365652 2.107216 12 H 2.596535 2.628863 2.727242 2.124890 2.440591 13 H 2.470405 3.119931 2.593619 2.114080 3.050144 14 C 3.220539 3.460864 4.082713 1.398930 2.122226 15 H 3.464940 3.985397 4.169079 2.147188 3.065433 16 H 4.098554 4.172389 5.040179 2.143257 2.439410 11 12 13 14 15 11 C 0.000000 12 H 1.074697 0.000000 13 H 1.069759 1.811003 0.000000 14 C 2.413536 3.387583 2.696024 0.000000 15 H 2.717856 3.780530 2.565146 1.062485 0.000000 16 H 3.375806 4.260191 3.748753 1.075088 1.792859 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.419706 0.003885 -0.294265 2 1 0 1.792460 -0.003330 -1.302120 3 6 0 1.003557 -1.212413 0.257352 4 1 0 1.257876 -2.127819 -0.243555 5 1 0 0.841943 -1.285887 1.313309 6 6 0 1.075852 1.199014 0.268966 7 1 0 0.863302 1.253658 1.316462 8 1 0 1.354555 2.127044 -0.195321 9 6 0 -1.436405 0.014942 0.282865 10 1 0 -1.856764 0.006562 1.271866 11 6 0 -1.058466 1.207643 -0.264521 12 1 0 -1.344589 2.136030 0.195051 13 1 0 -0.825445 1.267451 -1.306878 14 6 0 -1.003815 -1.205213 -0.247319 15 1 0 -0.763458 -1.296786 -1.278201 16 1 0 -1.322451 -2.124075 0.210914 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5841822 3.8128358 2.3881761 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6509656418 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\chair_ts_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998271 -0.000706 -0.002358 -0.058734 Ang= -6.74 deg. 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 canonical form, NReq=4724521. 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) = -231.617730719 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.004954655 -0.001321528 -0.000581802 2 1 -0.000498670 -0.000136701 0.000973916 3 6 -0.027005465 0.001283578 -0.002859712 4 1 0.005876895 0.000730882 -0.001470535 5 1 0.005242146 0.000927472 -0.000664864 6 6 0.002783197 0.000590774 0.001715328 7 1 0.000048416 -0.001049241 -0.001538321 8 1 0.000273010 0.000392303 -0.000116943 9 6 -0.002433398 -0.000295122 0.001039201 10 1 0.000413520 -0.000489820 -0.000798114 11 6 -0.004140818 -0.000273539 -0.001814024 12 1 -0.000054698 0.000310727 0.000048859 13 1 -0.000066854 -0.000862692 0.001593131 14 6 0.026693422 0.001978541 -0.002181487 15 1 -0.010565100 -0.001449568 0.007227789 16 1 -0.001520259 -0.000336067 -0.000572420 ------------------------------------------------------------------- Cartesian Forces: Max 0.027005465 RMS 0.006071966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012632657 RMS 0.002042414 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 DE= -1.59D-02 DEPred=-1.55D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.42D-01 DXNew= 8.4853D-01 2.5250D+00 Trust test= 1.02D+00 RLast= 8.42D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01051 0.02023 0.02274 0.02282 0.02513 Eigenvalues --- 0.03374 0.04341 0.04597 0.05283 0.05423 Eigenvalues --- 0.06162 0.06501 0.06827 0.07904 0.08048 Eigenvalues --- 0.08095 0.08481 0.08785 0.09249 0.09319 Eigenvalues --- 0.12371 0.13466 0.14478 0.15403 0.15689 Eigenvalues --- 0.20820 0.32289 0.34708 0.36526 0.36548 Eigenvalues --- 0.36731 0.36731 0.36825 0.36950 0.36951 Eigenvalues --- 0.36979 0.42661 0.44221 0.47569 0.51828 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.47096448D-03 EMin= 1.05090994D-02 Quartic linear search produced a step of 0.22809. Iteration 1 RMS(Cart)= 0.02295521 RMS(Int)= 0.00140842 Iteration 2 RMS(Cart)= 0.00059721 RMS(Int)= 0.00123484 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00123484 Iteration 1 RMS(Cart)= 0.00003819 RMS(Int)= 0.00002584 Iteration 2 RMS(Cart)= 0.00001436 RMS(Int)= 0.00002875 Iteration 3 RMS(Cart)= 0.00000564 RMS(Int)= 0.00003123 Iteration 4 RMS(Cart)= 0.00000222 RMS(Int)= 0.00003237 Iteration 5 RMS(Cart)= 0.00000087 RMS(Int)= 0.00003283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03070 0.00097 -0.00070 0.00368 0.00298 2.03368 R2 2.64348 0.00184 0.00709 0.00062 0.00768 2.65117 R3 2.57987 -0.00008 0.00175 -0.00221 -0.00040 2.57947 R4 2.02964 0.00018 0.00186 -0.00040 0.00130 2.03094 R5 2.02347 0.00178 0.00059 0.00525 0.00583 2.02931 R6 3.91145 -0.01263 0.00000 0.00000 -0.00001 3.91145 R7 4.42671 0.00004 0.03844 0.07858 0.11661 4.54332 R8 4.56943 0.00225 0.06374 0.11162 0.17603 4.74546 R9 2.02246 0.00158 0.00043 0.00465 0.00508 2.02754 R10 2.03045 -0.00038 0.00109 -0.00188 -0.00078 2.02966 R11 4.15740 0.00265 0.00000 0.00000 0.00000 4.15740 R12 2.03081 0.00077 -0.00064 0.00296 0.00232 2.03313 R13 2.58071 0.00075 0.00157 -0.00133 0.00026 2.58096 R14 2.64359 0.00210 0.00569 0.00068 0.00631 2.64990 R15 2.03088 -0.00028 0.00117 -0.00159 -0.00042 2.03046 R16 2.02155 0.00163 0.00053 0.00471 0.00525 2.02680 R17 2.00781 0.00561 -0.00097 0.01640 0.01564 2.02344 R18 2.03162 0.00014 0.00138 -0.00030 0.00108 2.03270 A1 2.05691 -0.00002 -0.00400 0.00193 -0.00233 2.05457 A2 2.07166 0.00016 -0.00047 -0.00335 -0.00426 2.06740 A3 2.12181 -0.00022 -0.00142 0.00190 -0.00148 2.12033 A4 2.07913 -0.00074 -0.00297 -0.00843 -0.01448 2.06465 A5 2.08683 -0.00090 -0.00971 -0.00001 -0.01385 2.07298 A6 1.76129 0.00230 0.01294 0.00077 0.01352 1.77480 A7 1.56803 0.00083 0.01726 0.00652 0.02421 1.59224 A8 2.02326 -0.00060 -0.00502 -0.01052 -0.02032 2.00294 A9 1.68997 0.00132 0.01554 0.02368 0.03903 1.72900 A10 1.66525 0.00126 0.02582 0.01752 0.04419 1.70944 A11 2.12954 0.00275 0.02082 0.01118 0.03175 2.16129 A12 2.09268 0.00054 -0.00646 0.01447 0.00605 2.09873 A13 2.10890 -0.00013 0.00103 -0.00694 -0.00683 2.10207 A14 1.71908 -0.00080 0.01544 -0.00633 0.00918 1.72826 A15 2.01567 -0.00033 -0.00598 0.00067 -0.00646 2.00921 A16 1.61528 -0.00058 0.01708 -0.01134 0.00606 1.62134 A17 1.71477 0.00120 0.00656 -0.00315 0.00316 1.71793 A18 2.07594 -0.00098 0.00113 -0.00712 -0.00618 2.06976 A19 2.05210 0.00011 -0.00426 0.00458 0.00018 2.05229 A20 2.12264 0.00091 -0.00239 0.00391 -0.00032 2.12233 A21 1.73946 -0.00261 0.01275 -0.01354 -0.00047 1.73899 A22 1.72944 0.00071 0.00972 -0.00702 0.00249 1.73193 A23 1.59598 0.00117 0.01859 -0.00879 0.00990 1.60588 A24 2.10525 0.00023 0.00050 -0.00518 -0.00569 2.09957 A25 2.09401 0.00052 -0.00667 0.01450 0.00594 2.09995 A26 2.01127 -0.00039 -0.00639 0.00294 -0.00487 2.00641 A27 1.78291 0.00028 0.01630 -0.00717 0.00913 1.79203 A28 1.75233 -0.00059 0.01766 0.00289 0.02117 1.77350 A29 2.10929 -0.00342 -0.00554 -0.01490 -0.02405 2.08525 A30 2.08550 0.00020 -0.00339 -0.00695 -0.01360 2.07189 A31 1.98989 0.00112 -0.00971 0.00620 -0.00894 1.98095 A32 1.37308 -0.00636 -0.01516 -0.03319 -0.04881 1.32427 D1 0.22637 0.00300 0.02983 0.02344 0.05186 0.27823 D2 2.89774 -0.00241 -0.03205 -0.02386 -0.05459 2.84314 D3 -1.59302 0.00024 0.00440 -0.00245 0.00196 -1.59106 D4 -1.16122 0.00117 0.00178 -0.00550 -0.00423 -1.16545 D5 3.09192 0.00269 -0.00377 0.02486 0.01985 3.11176 D6 -0.51990 -0.00273 -0.06566 -0.02244 -0.08661 -0.60651 D7 1.27252 -0.00008 -0.02921 -0.00103 -0.03005 1.24247 D8 1.70433 0.00085 -0.03183 -0.00408 -0.03624 1.66809 D9 -2.95937 -0.00004 0.01942 -0.02363 -0.00466 -2.96402 D10 -0.21703 0.00012 -0.02684 0.00032 -0.02648 -0.24352 D11 1.61481 0.00100 -0.00896 -0.00982 -0.01884 1.59597 D12 0.46053 0.00031 0.05356 -0.02588 0.02729 0.48782 D13 -3.08032 0.00047 0.00729 -0.00193 0.00546 -3.07486 D14 -1.24848 0.00135 0.02517 -0.01207 0.01310 -1.23537 D15 -0.95201 0.00058 0.00894 0.01475 0.02372 -0.92829 D16 -3.10697 0.00048 0.00250 0.02380 0.02682 -3.08015 D17 -3.07237 0.00036 0.00567 0.01631 0.02270 -3.04967 D18 1.05586 0.00026 -0.00076 0.02536 0.02580 1.08166 D19 1.16920 0.00052 0.00643 0.01989 0.02621 1.19541 D20 -0.98576 0.00042 0.00000 0.02895 0.02931 -0.95644 D21 0.82461 -0.00113 -0.01582 -0.02756 -0.04275 0.78186 D22 0.96611 0.00023 -0.00340 0.01740 0.01380 0.97992 D23 3.11989 -0.00011 0.00287 0.00563 0.00841 3.12830 D24 -1.14139 -0.00021 -0.00039 0.00621 0.00564 -1.13575 D25 -1.14125 -0.00009 -0.00042 0.00579 0.00499 -1.13626 D26 1.01253 -0.00043 0.00584 -0.00598 -0.00040 1.01213 D27 3.03443 -0.00053 0.00258 -0.00540 -0.00317 3.03126 D28 3.11362 0.00020 0.00260 0.00757 0.01005 3.12366 D29 -1.01579 -0.00013 0.00886 -0.00421 0.00465 -1.01114 D30 1.00611 -0.00023 0.00561 -0.00362 0.00189 1.00800 D31 1.65790 -0.00051 -0.00543 -0.01813 -0.02339 1.63451 D32 -0.20400 0.00030 -0.02545 0.00130 -0.02408 -0.22809 D33 -2.92643 -0.00058 0.02303 -0.03311 -0.01047 -2.93691 D34 -1.20597 -0.00068 0.02601 -0.02452 0.00175 -1.20421 D35 -3.06787 0.00012 0.00599 -0.00509 0.00106 -3.06681 D36 0.49289 -0.00075 0.05447 -0.03950 0.01467 0.50755 D37 -1.63717 0.00181 0.00385 0.00652 0.00997 -1.62720 D38 2.92591 -0.00321 -0.03087 -0.03248 -0.06249 2.86342 D39 0.27412 0.00137 0.03454 0.00223 0.03610 0.31022 D40 1.23032 0.00181 -0.02676 0.01105 -0.01590 1.21442 D41 -0.48979 -0.00320 -0.06148 -0.02796 -0.08836 -0.57814 D42 -3.14157 0.00137 0.00393 0.00675 0.01023 -3.13134 D43 2.20214 0.00358 0.02551 0.00274 0.02701 2.22916 D44 -1.40431 -0.00092 -0.03590 -0.03327 -0.06768 -1.47200 Item Value Threshold Converged? Maximum Force 0.004621 0.000450 NO RMS Force 0.001118 0.000300 NO Maximum Displacement 0.137355 0.001800 NO RMS Displacement 0.023050 0.001200 NO Predicted change in Energy=-1.320025D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.701519 0.797475 0.366041 2 1 0 2.697542 0.789813 1.442185 3 6 0 2.530951 2.031931 -0.278364 4 1 0 2.664465 2.929743 0.297088 5 1 0 2.803407 2.116592 -1.313634 6 6 0 2.514180 -0.382881 -0.293416 7 1 0 2.673340 -0.441266 -1.352864 8 1 0 2.589350 -1.317127 0.231102 9 6 0 0.200434 0.884801 -1.159970 10 1 0 0.162367 0.887493 -2.235181 11 6 0 0.326370 -0.311669 -0.513460 12 1 0 0.176478 -1.233381 -1.044945 13 1 0 0.179892 -0.371940 0.547315 14 6 0 0.476021 2.100054 -0.516882 15 1 0 0.272839 2.200287 0.529634 16 1 0 0.352168 3.015768 -1.067493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076179 0.000000 3 C 1.402937 2.128591 0.000000 4 H 2.133705 2.427271 1.074727 0.000000 5 H 2.138167 3.060407 1.073864 1.809681 0.000000 6 C 1.364998 2.102651 2.414917 3.368198 2.715117 7 H 2.118940 3.054249 2.700283 3.753149 2.561464 8 H 2.121870 2.432616 3.388090 4.248047 3.771267 9 C 2.931171 3.607739 2.743073 3.517991 2.883815 10 H 3.636173 4.467625 3.278577 4.104104 3.055327 11 C 2.764970 3.265006 3.226130 4.078043 3.559837 12 H 3.534273 4.078589 4.097981 5.032170 4.265591 13 H 2.785497 2.913593 3.462343 4.139665 4.066787 14 C 2.725639 3.238801 2.069848 2.477947 2.460043 15 H 2.809472 2.949809 2.404221 2.511187 3.131839 16 H 3.534868 4.093182 2.517490 2.686299 2.622532 6 7 8 9 10 6 C 0.000000 7 H 1.072926 0.000000 8 H 1.074051 1.811942 0.000000 9 C 2.776932 2.812636 3.534188 0.000000 10 H 3.303835 2.974738 4.102822 1.075888 0.000000 11 C 2.200001 2.495929 2.585807 1.365787 2.104569 12 H 2.598652 2.637532 2.730798 2.121437 2.432071 13 H 2.481098 3.135724 2.607462 2.120057 3.054302 14 C 3.220093 3.461992 4.086902 1.402267 2.126320 15 H 3.517638 4.035345 4.222268 2.142548 3.062652 16 H 4.101744 4.173770 5.046316 2.138364 2.434969 11 12 13 14 15 11 C 0.000000 12 H 1.074475 0.000000 13 H 1.072535 1.810354 0.000000 14 C 2.416365 3.388269 2.707575 0.000000 15 H 2.720448 3.778712 2.573967 1.070759 0.000000 16 H 3.373345 4.252839 3.756841 1.075660 1.795026 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.430945 0.025854 -0.293555 2 1 0 1.795074 0.033767 -1.306229 3 6 0 1.021670 -1.204061 0.243135 4 1 0 1.322743 -2.104839 -0.259848 5 1 0 0.921950 -1.295632 1.308430 6 6 0 1.057202 1.210417 0.272435 7 1 0 0.846120 1.264667 1.322993 8 1 0 1.328871 2.142575 -0.186763 9 6 0 -1.442331 0.000659 0.285593 10 1 0 -1.845526 -0.001238 1.283072 11 6 0 -1.075156 1.193712 -0.268648 12 1 0 -1.376036 2.118796 0.187625 13 1 0 -0.848933 1.257765 -1.315096 14 6 0 -0.992085 -1.220993 -0.235174 15 1 0 -0.827759 -1.315982 -1.288977 16 1 0 -1.317975 -2.133415 0.232080 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5766101 3.7812538 2.3740816 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0908170964 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\chair_ts_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.000280 -0.002087 -0.006401 Ang= -0.77 deg. 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 canonical form, NReq=4724521. 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) = -231.619338680 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001311892 -0.003260567 0.000011343 2 1 0.000097947 -0.000133074 -0.000106101 3 6 -0.024312616 0.002779830 -0.003702200 4 1 0.002722258 0.000948645 -0.001143679 5 1 0.000420651 0.000384776 -0.000115594 6 6 0.007569729 0.000654012 0.001248947 7 1 -0.001206590 -0.000043004 0.000214568 8 1 -0.000437994 -0.000297499 0.000073741 9 6 0.002001663 -0.003512122 -0.000051405 10 1 0.000116618 -0.000312721 -0.000015113 11 6 -0.008019979 0.001140818 -0.001415388 12 1 0.000621712 -0.000195276 -0.000061291 13 1 0.001152423 0.000032883 -0.000164854 14 6 0.024373471 0.003162256 0.003379483 15 1 -0.004054939 -0.001295903 0.002165102 16 1 0.000267539 -0.000053052 -0.000317560 ------------------------------------------------------------------- Cartesian Forces: Max 0.024373471 RMS 0.005439631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015530157 RMS 0.002170932 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.61D-03 DEPred=-1.32D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.16D-01 DXNew= 1.4270D+00 9.4739D-01 Trust test= 1.22D+00 RLast= 3.16D-01 DXMaxT set to 9.47D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01052 0.01685 0.02096 0.02289 0.02376 Eigenvalues --- 0.03378 0.04551 0.04797 0.05307 0.05518 Eigenvalues --- 0.06187 0.06439 0.06877 0.07865 0.08038 Eigenvalues --- 0.08061 0.08379 0.08592 0.09254 0.09585 Eigenvalues --- 0.12149 0.13428 0.14462 0.15274 0.15661 Eigenvalues --- 0.20834 0.31515 0.34674 0.36526 0.36557 Eigenvalues --- 0.36721 0.36731 0.36927 0.36950 0.36968 Eigenvalues --- 0.37034 0.42734 0.45063 0.47587 0.51650 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.01180856D-04 EMin= 1.05166803D-02 Quartic linear search produced a step of 0.31724. Iteration 1 RMS(Cart)= 0.01071581 RMS(Int)= 0.00026143 Iteration 2 RMS(Cart)= 0.00012972 RMS(Int)= 0.00021898 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00021898 Iteration 1 RMS(Cart)= 0.00001096 RMS(Int)= 0.00000770 Iteration 2 RMS(Cart)= 0.00000427 RMS(Int)= 0.00000857 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000931 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03368 -0.00011 0.00095 -0.00084 0.00010 2.03378 R2 2.65117 0.00304 0.00244 0.00645 0.00888 2.66005 R3 2.57947 -0.00161 -0.00013 -0.00375 -0.00386 2.57561 R4 2.03094 0.00092 0.00041 0.00167 0.00206 2.03300 R5 2.02931 0.00025 0.00185 -0.00027 0.00158 2.03089 R6 3.91145 -0.01553 0.00000 0.00000 0.00000 3.91145 R7 4.54332 -0.00285 0.03699 0.02864 0.06547 4.60879 R8 4.74546 -0.00032 0.05584 0.05894 0.11498 4.86044 R9 2.02754 -0.00039 0.00161 -0.00243 -0.00082 2.02671 R10 2.02966 0.00026 -0.00025 0.00105 0.00080 2.03046 R11 4.15740 0.00230 0.00000 0.00000 0.00000 4.15740 R12 2.03313 0.00001 0.00074 -0.00032 0.00041 2.03355 R13 2.58096 -0.00137 0.00008 -0.00472 -0.00464 2.57633 R14 2.64990 0.00373 0.00200 0.00690 0.00888 2.65878 R15 2.03046 0.00011 -0.00013 0.00045 0.00031 2.03078 R16 2.02680 -0.00032 0.00166 -0.00226 -0.00059 2.02621 R17 2.02344 0.00262 0.00496 0.00189 0.00700 2.03044 R18 2.03270 0.00009 0.00034 0.00011 0.00045 2.03315 A1 2.05457 -0.00046 -0.00074 -0.00028 -0.00102 2.05355 A2 2.06740 0.00022 -0.00135 -0.00190 -0.00328 2.06411 A3 2.12033 0.00038 -0.00047 0.00469 0.00411 2.12444 A4 2.06465 -0.00054 -0.00459 0.00431 -0.00091 2.06373 A5 2.07298 -0.00038 -0.00439 -0.00064 -0.00566 2.06732 A6 1.77480 0.00187 0.00429 -0.00301 0.00120 1.77600 A7 1.59224 0.00065 0.00768 -0.00418 0.00360 1.59584 A8 2.00294 -0.00040 -0.00645 -0.00710 -0.01447 1.98847 A9 1.72900 0.00076 0.01238 0.01054 0.02281 1.75181 A10 1.70944 -0.00030 0.01402 -0.00139 0.01285 1.72229 A11 2.16129 0.00058 0.01007 -0.00377 0.00612 2.16741 A12 2.09873 0.00014 0.00192 0.00207 0.00394 2.10267 A13 2.10207 0.00042 -0.00217 0.00347 0.00129 2.10336 A14 1.72826 -0.00116 0.00291 -0.00150 0.00135 1.72961 A15 2.00921 -0.00006 -0.00205 0.00131 -0.00080 2.00841 A16 1.62134 -0.00129 0.00192 -0.01242 -0.01044 1.61089 A17 1.71793 0.00120 0.00100 -0.00342 -0.00242 1.71551 A18 2.06976 -0.00077 -0.00196 -0.00323 -0.00517 2.06460 A19 2.05229 -0.00015 0.00006 0.00186 0.00192 2.05420 A20 2.12233 0.00117 -0.00010 0.00377 0.00356 2.12588 A21 1.73899 -0.00288 -0.00015 -0.00440 -0.00449 1.73450 A22 1.73193 0.00029 0.00079 -0.00770 -0.00689 1.72504 A23 1.60588 0.00085 0.00314 -0.00808 -0.00500 1.60088 A24 2.09957 0.00074 -0.00180 0.00328 0.00141 2.10098 A25 2.09995 0.00016 0.00189 0.00245 0.00427 2.10422 A26 2.00641 -0.00014 -0.00154 0.00259 0.00099 2.00739 A27 1.79203 -0.00031 0.00290 -0.01051 -0.00760 1.78444 A28 1.77350 -0.00164 0.00671 -0.00500 0.00176 1.77526 A29 2.08525 -0.00360 -0.00763 -0.00510 -0.01319 2.07206 A30 2.07189 0.00058 -0.00432 0.00096 -0.00373 2.06817 A31 1.98095 0.00103 -0.00284 0.00446 0.00050 1.98146 A32 1.32427 -0.00625 -0.01548 -0.01773 -0.03328 1.29099 D1 0.27823 0.00216 0.01645 0.00923 0.02541 0.30364 D2 2.84314 -0.00039 -0.01732 0.00065 -0.01644 2.82671 D3 -1.59106 0.00028 0.00062 -0.00316 -0.00240 -1.59346 D4 -1.16545 0.00062 -0.00134 -0.00744 -0.00898 -1.17443 D5 3.11176 0.00272 0.00630 0.01807 0.02407 3.13583 D6 -0.60651 0.00017 -0.02748 0.00948 -0.01778 -0.62429 D7 1.24247 0.00084 -0.00953 0.00568 -0.00374 1.23873 D8 1.66809 0.00118 -0.01150 0.00139 -0.01032 1.65776 D9 -2.96402 -0.00024 -0.00148 -0.00480 -0.00632 -2.97034 D10 -0.24352 0.00114 -0.00840 0.01427 0.00587 -0.23765 D11 1.59597 0.00197 -0.00598 0.01030 0.00425 1.60023 D12 0.48782 -0.00068 0.00866 -0.01399 -0.00536 0.48245 D13 -3.07486 0.00069 0.00173 0.00508 0.00682 -3.06805 D14 -1.23537 0.00152 0.00416 0.00111 0.00520 -1.23017 D15 -0.92829 0.00024 0.00752 -0.00410 0.00337 -0.92493 D16 -3.08015 0.00039 0.00851 0.00100 0.00972 -3.07043 D17 -3.04967 -0.00003 0.00720 -0.01136 -0.00403 -3.05371 D18 1.08166 0.00012 0.00819 -0.00626 0.00232 1.08398 D19 1.19541 0.00028 0.00831 -0.00612 0.00200 1.19740 D20 -0.95644 0.00043 0.00930 -0.00101 0.00835 -0.94810 D21 0.78186 -0.00086 -0.01356 0.00374 -0.00941 0.77245 D22 0.97992 -0.00041 0.00438 -0.00553 -0.00117 0.97875 D23 3.12830 -0.00041 0.00267 -0.00578 -0.00310 3.12520 D24 -1.13575 -0.00035 0.00179 -0.00563 -0.00383 -1.13958 D25 -1.13626 -0.00010 0.00158 -0.00473 -0.00316 -1.13942 D26 1.01213 -0.00010 -0.00013 -0.00498 -0.00510 1.00703 D27 3.03126 -0.00004 -0.00100 -0.00483 -0.00583 3.02544 D28 3.12366 0.00005 0.00319 -0.00328 -0.00012 3.12354 D29 -1.01114 0.00005 0.00148 -0.00352 -0.00206 -1.01319 D30 1.00800 0.00011 0.00060 -0.00338 -0.00279 1.00521 D31 1.63451 -0.00020 -0.00742 -0.00194 -0.00930 1.62521 D32 -0.22809 0.00109 -0.00764 0.00913 0.00150 -0.22658 D33 -2.93691 -0.00092 -0.00332 -0.01361 -0.01693 -2.95383 D34 -1.20421 -0.00111 0.00056 -0.01138 -0.01074 -1.21496 D35 -3.06681 0.00018 0.00033 -0.00030 0.00006 -3.06675 D36 0.50755 -0.00183 0.00465 -0.02304 -0.01837 0.48918 D37 -1.62720 0.00243 0.00316 0.00740 0.01055 -1.61666 D38 2.86342 -0.00282 -0.01982 -0.00332 -0.02293 2.84048 D39 0.31022 0.00048 0.01145 -0.00537 0.00597 0.31619 D40 1.21442 0.00323 -0.00504 0.01589 0.01080 1.22523 D41 -0.57814 -0.00203 -0.02803 0.00517 -0.02268 -0.60082 D42 -3.13134 0.00127 0.00325 0.00312 0.00623 -3.12512 D43 2.22916 0.00348 0.00857 -0.00320 0.00512 2.23427 D44 -1.47200 0.00031 -0.02147 -0.00216 -0.02348 -1.49548 Item Value Threshold Converged? Maximum Force 0.002947 0.000450 NO RMS Force 0.000650 0.000300 NO Maximum Displacement 0.073477 0.001800 NO RMS Displacement 0.010721 0.001200 NO Predicted change in Energy=-2.993021D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.703127 0.795544 0.362351 2 1 0 2.704373 0.785278 1.438533 3 6 0 2.528588 2.036317 -0.279100 4 1 0 2.688472 2.932635 0.293988 5 1 0 2.812116 2.122976 -1.312095 6 6 0 2.512746 -0.383621 -0.294134 7 1 0 2.659523 -0.445534 -1.354728 8 1 0 2.585343 -1.318257 0.230922 9 6 0 0.205158 0.883607 -1.157541 10 1 0 0.177490 0.881596 -2.233291 11 6 0 0.324756 -0.311226 -0.511980 12 1 0 0.181271 -1.233464 -1.044655 13 1 0 0.184597 -0.374014 0.549186 14 6 0 0.473092 2.104975 -0.512542 15 1 0 0.233956 2.201366 0.530528 16 1 0 0.346714 3.017518 -1.068286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076232 0.000000 3 C 1.407636 2.132197 0.000000 4 H 2.138234 2.433389 1.075816 0.000000 5 H 2.139562 3.060556 1.074699 1.802869 0.000000 6 C 1.362956 2.098853 2.420037 3.372584 2.721929 7 H 2.119088 3.052739 2.708081 3.759139 2.573392 8 H 2.121155 2.428446 3.393598 4.252610 3.778149 9 C 2.925350 3.604905 2.738379 3.531614 2.890701 10 H 3.622651 4.458330 3.268012 4.110831 3.054649 11 C 2.765148 3.266405 3.228323 4.093822 3.571063 12 H 3.529348 4.075241 4.097248 5.043254 4.273004 13 H 2.783122 2.912759 3.462664 4.155532 4.074701 14 C 2.730038 3.244520 2.069849 2.498684 2.471972 15 H 2.846300 2.988768 2.438867 2.572033 3.169907 16 H 3.540703 4.101902 2.519156 2.710503 2.633981 6 7 8 9 10 6 C 0.000000 7 H 1.072490 0.000000 8 H 1.074475 1.811472 0.000000 9 C 2.770614 2.798108 3.527224 0.000000 10 H 3.288544 2.948497 4.087719 1.076108 0.000000 11 C 2.200000 2.485841 2.583847 1.363334 2.099386 12 H 2.592546 2.618915 2.722839 2.120214 2.426179 13 H 2.476199 3.123342 2.599321 2.120130 3.052668 14 C 3.225059 3.463360 4.090582 1.406965 2.131904 15 H 3.543319 4.055076 4.243410 2.141703 3.063278 16 H 4.105942 4.174191 5.049589 2.140462 2.438860 11 12 13 14 15 11 C 0.000000 12 H 1.074641 0.000000 13 H 1.072222 1.810800 0.000000 14 C 2.420751 3.393152 2.712173 0.000000 15 H 2.721798 3.779158 2.575920 1.074463 0.000000 16 H 3.374981 4.254266 3.760982 1.075898 1.798618 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.430548 0.025531 -0.293307 2 1 0 1.796726 0.034849 -1.305286 3 6 0 1.017589 -1.209617 0.240842 4 1 0 1.339505 -2.110356 -0.251519 5 1 0 0.931936 -1.302913 1.308051 6 6 0 1.058844 1.209898 0.269507 7 1 0 0.838987 1.268783 1.317567 8 1 0 1.328730 2.141827 -0.192194 9 6 0 -1.436084 0.005225 0.289519 10 1 0 -1.826655 0.008883 1.292240 11 6 0 -1.074567 1.195908 -0.267490 12 1 0 -1.366707 2.122086 0.192620 13 1 0 -0.845136 1.261503 -1.312822 14 6 0 -0.996406 -1.223383 -0.236558 15 1 0 -0.870221 -1.314262 -1.299709 16 1 0 -1.326714 -2.131771 0.235973 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5615340 3.7848213 2.3719540 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9446231423 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\chair_ts_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000032 -0.001054 0.000936 Ang= 0.16 deg. 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 canonical form, NReq=4724521. 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) = -231.619733767 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001530112 -0.002421630 0.000575514 2 1 0.000224608 0.000186346 -0.000076934 3 6 -0.024696448 0.002226471 -0.003186483 4 1 0.001054849 0.000086611 -0.000557654 5 1 -0.000933345 -0.000201641 -0.000316868 6 6 0.009408969 0.000754043 0.001202444 7 1 -0.000820888 0.000122221 0.000040621 8 1 -0.000367469 0.000068238 0.000069485 9 6 0.001201851 -0.002813074 -0.000649859 10 1 0.000063535 0.000266727 0.000060632 11 6 -0.009388917 0.001464930 -0.001394322 12 1 0.000561186 0.000009835 -0.000008214 13 1 0.000701103 0.000177798 -0.000013936 14 6 0.025334957 0.001079346 0.004266790 15 1 -0.001111984 -0.000856831 0.000083927 16 1 0.000298105 -0.000149391 -0.000095144 ------------------------------------------------------------------- Cartesian Forces: Max 0.025334957 RMS 0.005578498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016156389 RMS 0.002247737 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -3.95D-04 DEPred=-2.99D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 1.5933D+00 4.8162D-01 Trust test= 1.32D+00 RLast= 1.61D-01 DXMaxT set to 9.47D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01035 0.01279 0.02158 0.02294 0.02410 Eigenvalues --- 0.03400 0.04553 0.04705 0.05354 0.05477 Eigenvalues --- 0.06040 0.06419 0.06956 0.07828 0.08052 Eigenvalues --- 0.08069 0.08297 0.08629 0.09235 0.09613 Eigenvalues --- 0.11991 0.13460 0.14993 0.15539 0.15668 Eigenvalues --- 0.20869 0.31235 0.34596 0.36526 0.36564 Eigenvalues --- 0.36707 0.36732 0.36928 0.36950 0.36981 Eigenvalues --- 0.37033 0.42715 0.43721 0.47577 0.52156 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 --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-5.72541687D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48563 -0.48563 Iteration 1 RMS(Cart)= 0.00941007 RMS(Int)= 0.00009127 Iteration 2 RMS(Cart)= 0.00007326 RMS(Int)= 0.00005677 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005677 Iteration 1 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03378 -0.00008 0.00005 0.00000 0.00005 2.03383 R2 2.66005 0.00146 0.00431 0.00103 0.00536 2.66541 R3 2.57561 -0.00199 -0.00187 -0.00298 -0.00485 2.57076 R4 2.03300 0.00069 0.00100 -0.00063 0.00041 2.03340 R5 2.03089 0.00004 0.00077 0.00021 0.00097 2.03186 R6 3.91145 -0.01616 0.00000 0.00000 0.00000 3.91145 R7 4.60879 -0.00428 0.03180 0.00486 0.03660 4.64539 R8 4.86044 -0.00182 0.05584 0.02468 0.08050 4.94094 R9 2.02671 -0.00016 -0.00040 0.00005 -0.00035 2.02636 R10 2.03046 -0.00005 0.00039 -0.00055 -0.00016 2.03031 R11 4.15740 0.00448 0.00000 0.00000 0.00000 4.15740 R12 2.03355 -0.00006 0.00020 -0.00010 0.00010 2.03365 R13 2.57633 -0.00161 -0.00225 -0.00291 -0.00518 2.57115 R14 2.65878 0.00219 0.00431 0.00165 0.00596 2.66474 R15 2.03078 -0.00008 0.00015 -0.00049 -0.00033 2.03044 R16 2.02621 -0.00012 -0.00029 0.00015 -0.00013 2.02607 R17 2.03044 0.00172 0.00340 -0.00114 0.00237 2.03281 R18 2.03315 -0.00011 0.00022 -0.00052 -0.00030 2.03285 A1 2.05355 -0.00056 -0.00049 0.00064 0.00016 2.05371 A2 2.06411 0.00086 -0.00160 0.00507 0.00347 2.06759 A3 2.12444 -0.00017 0.00199 -0.00411 -0.00213 2.12230 A4 2.06373 -0.00132 -0.00044 0.00106 0.00045 2.06418 A5 2.06732 -0.00007 -0.00275 -0.00138 -0.00423 2.06310 A6 1.77600 0.00231 0.00058 -0.00126 -0.00076 1.77524 A7 1.59584 0.00091 0.00175 -0.00664 -0.00486 1.59097 A8 1.98847 0.00018 -0.00702 0.00209 -0.00512 1.98336 A9 1.75181 0.00063 0.01108 0.00442 0.01548 1.76729 A10 1.72229 -0.00095 0.00624 -0.00611 0.00023 1.72251 A11 2.16741 -0.00021 0.00297 -0.00534 -0.00252 2.16490 A12 2.10267 0.00016 0.00191 0.00084 0.00271 2.10538 A13 2.10336 0.00021 0.00063 0.00012 0.00074 2.10411 A14 1.72961 -0.00132 0.00065 0.00203 0.00265 1.73226 A15 2.00841 0.00004 -0.00039 0.00172 0.00126 2.00967 A16 1.61089 -0.00113 -0.00507 -0.00764 -0.01267 1.59822 A17 1.71551 0.00145 -0.00117 -0.00146 -0.00265 1.71286 A18 2.06460 0.00014 -0.00251 0.00537 0.00288 2.06747 A19 2.05420 -0.00047 0.00093 -0.00067 0.00029 2.05449 A20 2.12588 0.00052 0.00173 -0.00402 -0.00234 2.12354 A21 1.73450 -0.00302 -0.00218 0.00101 -0.00120 1.73330 A22 1.72504 0.00055 -0.00335 -0.00471 -0.00803 1.71701 A23 1.60088 0.00102 -0.00243 -0.00454 -0.00695 1.59393 A24 2.10098 0.00058 0.00069 0.00133 0.00197 2.10295 A25 2.10422 0.00014 0.00207 -0.00009 0.00191 2.10613 A26 2.00739 -0.00009 0.00048 0.00194 0.00232 2.00972 A27 1.78444 0.00026 -0.00369 -0.00487 -0.00858 1.77586 A28 1.77526 -0.00178 0.00085 -0.00211 -0.00134 1.77391 A29 2.07206 -0.00353 -0.00640 -0.00028 -0.00674 2.06532 A30 2.06817 0.00017 -0.00181 -0.00017 -0.00204 2.06612 A31 1.98146 0.00111 0.00024 0.00289 0.00294 1.98440 A32 1.29099 -0.00587 -0.01616 -0.00765 -0.02380 1.26720 D1 0.30364 0.00204 0.01234 0.00415 0.01647 0.32010 D2 2.82671 0.00006 -0.00798 0.00786 -0.00010 2.82660 D3 -1.59346 0.00034 -0.00116 -0.00079 -0.00190 -1.59536 D4 -1.17443 0.00043 -0.00436 -0.00436 -0.00883 -1.18326 D5 3.13583 0.00266 0.01169 0.01097 0.02263 -3.12473 D6 -0.62429 0.00067 -0.00863 0.01468 0.00606 -0.61823 D7 1.23873 0.00096 -0.00181 0.00603 0.00426 1.24299 D8 1.65776 0.00105 -0.00501 0.00246 -0.00267 1.65510 D9 -2.97034 -0.00002 -0.00307 0.00170 -0.00139 -2.97173 D10 -0.23765 0.00114 0.00285 0.00970 0.01255 -0.22510 D11 1.60023 0.00209 0.00207 0.00930 0.01134 1.61157 D12 0.48245 -0.00040 -0.00261 -0.00439 -0.00703 0.47542 D13 -3.06805 0.00076 0.00331 0.00361 0.00692 -3.06113 D14 -1.23017 0.00171 0.00253 0.00321 0.00571 -1.22446 D15 -0.92493 -0.00054 0.00164 -0.01423 -0.01259 -0.93752 D16 -3.07043 -0.00013 0.00472 -0.01132 -0.00656 -3.07699 D17 -3.05371 -0.00014 -0.00196 -0.01652 -0.01846 -3.07217 D18 1.08398 0.00027 0.00113 -0.01361 -0.01243 1.07155 D19 1.19740 -0.00022 0.00097 -0.01816 -0.01725 1.18016 D20 -0.94810 0.00019 0.00405 -0.01525 -0.01122 -0.95932 D21 0.77245 -0.00083 -0.00457 0.01124 0.00683 0.77928 D22 0.97875 -0.00018 -0.00057 -0.00372 -0.00431 0.97444 D23 3.12520 -0.00029 -0.00151 -0.00342 -0.00495 3.12026 D24 -1.13958 -0.00014 -0.00186 -0.00280 -0.00466 -1.14424 D25 -1.13942 0.00009 -0.00154 -0.00326 -0.00480 -1.14422 D26 1.00703 -0.00002 -0.00248 -0.00296 -0.00543 1.00160 D27 3.02544 0.00013 -0.00283 -0.00234 -0.00514 3.02029 D28 3.12354 0.00008 -0.00006 -0.00346 -0.00356 3.11999 D29 -1.01319 -0.00002 -0.00100 -0.00316 -0.00419 -1.01738 D30 1.00521 0.00013 -0.00135 -0.00254 -0.00390 1.00131 D31 1.62521 -0.00011 -0.00452 0.00100 -0.00351 1.62170 D32 -0.22658 0.00101 0.00073 0.00557 0.00631 -0.22027 D33 -2.95383 -0.00073 -0.00822 -0.00378 -0.01203 -2.96586 D34 -1.21496 -0.00077 -0.00522 -0.00154 -0.00675 -1.22170 D35 -3.06675 0.00036 0.00003 0.00302 0.00308 -3.06368 D36 0.48918 -0.00138 -0.00892 -0.00633 -0.01527 0.47392 D37 -1.61666 0.00251 0.00512 0.00596 0.01110 -1.60556 D38 2.84048 -0.00288 -0.01114 0.00525 -0.00589 2.83459 D39 0.31619 0.00058 0.00290 0.00008 0.00295 0.31913 D40 1.22523 0.00326 0.00525 0.00949 0.01474 1.23997 D41 -0.60082 -0.00213 -0.01101 0.00878 -0.00225 -0.60307 D42 -3.12512 0.00133 0.00302 0.00361 0.00659 -3.11853 D43 2.23427 0.00398 0.00248 -0.00071 0.00169 2.23596 D44 -1.49548 0.00047 -0.01140 0.00325 -0.00824 -1.50372 Item Value Threshold Converged? Maximum Force 0.001382 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.037509 0.001800 NO RMS Displacement 0.009423 0.001200 NO Predicted change in Energy=-1.109064D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.702868 0.795323 0.364036 2 1 0 2.711856 0.789674 1.440240 3 6 0 2.526451 2.036160 -0.282981 4 1 0 2.707589 2.934912 0.280290 5 1 0 2.804250 2.113213 -1.318826 6 6 0 2.511383 -0.382641 -0.288948 7 1 0 2.649315 -0.447617 -1.350357 8 1 0 2.578229 -1.316476 0.238121 9 6 0 0.209933 0.884308 -1.159566 10 1 0 0.190833 0.887486 -2.235553 11 6 0 0.324430 -0.309346 -0.516685 12 1 0 0.191759 -1.231641 -1.051703 13 1 0 0.186781 -0.374390 0.544601 14 6 0 0.469687 2.105820 -0.504678 15 1 0 0.214108 2.191212 0.536742 16 1 0 0.341852 3.019699 -1.057579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076256 0.000000 3 C 1.410472 2.134852 0.000000 4 H 2.141232 2.438760 1.076030 0.000000 5 H 2.139892 3.061492 1.075213 1.800473 0.000000 6 C 1.360388 2.098715 2.418856 3.371749 2.715825 7 H 2.118234 3.053233 2.706203 3.755517 2.565706 8 H 2.119218 2.428748 3.393288 4.253565 3.773319 9 C 2.923014 3.609372 2.731560 3.537859 2.875075 10 H 3.616169 4.458316 3.253782 4.105543 3.028654 11 C 2.766393 3.276767 3.225664 4.103635 3.558332 12 H 3.523999 4.079998 4.089039 5.046164 4.252589 13 H 2.780563 2.921167 3.459725 4.168430 4.063456 14 C 2.731147 3.246886 2.069850 2.512324 2.472463 15 H 2.858717 3.003226 2.458235 2.614633 3.187170 16 H 3.541643 4.102320 2.517900 2.719153 2.636925 6 7 8 9 10 6 C 0.000000 7 H 1.072304 0.000000 8 H 1.074392 1.811969 0.000000 9 C 2.767636 2.785859 3.522188 0.000000 10 H 3.284425 2.934315 4.083647 1.076162 0.000000 11 C 2.200000 2.473705 2.581406 1.360593 2.098752 12 H 2.585198 2.596819 2.714052 2.118774 2.427385 13 H 2.469544 3.108103 2.588529 2.118736 3.053131 14 C 3.226066 3.462079 4.087763 1.410121 2.134953 15 H 3.547388 4.056451 4.240533 2.141372 3.063636 16 H 4.107746 4.175211 5.048033 2.141892 2.440649 11 12 13 14 15 11 C 0.000000 12 H 1.074464 0.000000 13 H 1.072151 1.811930 0.000000 14 C 2.419559 3.393394 2.707852 0.000000 15 H 2.715634 3.773536 2.565759 1.075718 0.000000 16 H 3.372745 4.253992 3.756443 1.075740 1.801268 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431268 0.016779 -0.293923 2 1 0 1.805021 0.018247 -1.303197 3 6 0 1.006496 -1.215334 0.245425 4 1 0 1.339358 -2.121519 -0.229835 5 1 0 0.913793 -1.297620 1.313470 6 6 0 1.067106 1.202688 0.264345 7 1 0 0.838742 1.266986 1.310075 8 1 0 1.338421 2.131952 -0.201675 9 6 0 -1.432211 0.014244 0.293011 10 1 0 -1.815319 0.015573 1.298671 11 6 0 -1.068556 1.201223 -0.263808 12 1 0 -1.345518 2.129264 0.201493 13 1 0 -0.835839 1.266867 -1.308337 14 6 0 -1.004603 -1.217411 -0.244221 15 1 0 -0.894276 -1.298225 -1.311210 16 1 0 -1.341387 -2.124658 0.225562 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5635643 3.7870156 2.3746940 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9913001429 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\chair_ts_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000121 -0.000034 0.003213 Ang= 0.37 deg. 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 canonical form, NReq=4724521. 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) = -231.619876027 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001019611 -0.000619888 0.000495512 2 1 0.000123122 0.000101778 -0.000182720 3 6 -0.025469104 0.001877478 -0.002821754 4 1 0.000097344 -0.000058329 -0.000225949 5 1 -0.001074662 -0.000284393 -0.000111947 6 6 0.010162686 -0.000383548 0.001027237 7 1 -0.000297843 0.000141524 0.000165760 8 1 -0.000116725 -0.000045410 -0.000010804 9 6 0.000327934 -0.000925189 -0.000379274 10 1 0.000045116 0.000195302 0.000155368 11 6 -0.010029484 0.000514687 -0.001214257 12 1 0.000247620 -0.000067917 0.000066204 13 1 0.000170348 0.000152895 -0.000137479 14 6 0.026587627 -0.000222436 0.003672514 15 1 0.000126971 -0.000421754 -0.000594028 16 1 0.000118662 0.000045202 0.000095618 ------------------------------------------------------------------- Cartesian Forces: Max 0.026587627 RMS 0.005759940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016446707 RMS 0.002328801 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.42D-04 DEPred=-1.11D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 1.5933D+00 3.4187D-01 Trust test= 1.28D+00 RLast= 1.14D-01 DXMaxT set to 9.47D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00841 0.01339 0.02210 0.02297 0.02400 Eigenvalues --- 0.03418 0.04095 0.04694 0.05317 0.05486 Eigenvalues --- 0.05980 0.06432 0.06859 0.07838 0.08045 Eigenvalues --- 0.08088 0.08274 0.08659 0.09201 0.09578 Eigenvalues --- 0.11918 0.13499 0.15003 0.15460 0.15691 Eigenvalues --- 0.20915 0.31371 0.34456 0.36526 0.36577 Eigenvalues --- 0.36724 0.36736 0.36941 0.36950 0.36983 Eigenvalues --- 0.37119 0.42260 0.42740 0.47572 0.52152 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 --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.77762639D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.79448 -1.12258 0.32809 Iteration 1 RMS(Cart)= 0.00899739 RMS(Int)= 0.00007064 Iteration 2 RMS(Cart)= 0.00005693 RMS(Int)= 0.00004446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004446 Iteration 1 RMS(Cart)= 0.00000570 RMS(Int)= 0.00000358 Iteration 2 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000398 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03383 -0.00018 0.00000 -0.00067 -0.00067 2.03316 R2 2.66541 0.00087 0.00134 0.00093 0.00227 2.66768 R3 2.57076 -0.00083 -0.00259 0.00166 -0.00090 2.56986 R4 2.03340 0.00079 -0.00035 0.00002 -0.00030 2.03310 R5 2.03186 -0.00019 0.00026 -0.00075 -0.00050 2.03136 R6 3.91145 -0.01645 0.00000 0.00000 0.00000 3.91145 R7 4.64539 -0.00489 0.00760 -0.00022 0.00741 4.65280 R8 4.94094 -0.00266 0.02623 0.00466 0.03088 4.97183 R9 2.02636 -0.00021 -0.00001 -0.00087 -0.00088 2.02549 R10 2.03031 0.00003 -0.00039 0.00044 0.00006 2.03036 R11 4.15740 0.00627 0.00000 0.00000 0.00000 4.15740 R12 2.03365 -0.00016 -0.00005 -0.00049 -0.00055 2.03311 R13 2.57115 -0.00055 -0.00259 0.00111 -0.00148 2.56966 R14 2.66474 0.00140 0.00182 0.00085 0.00264 2.66739 R15 2.03044 -0.00001 -0.00037 0.00024 -0.00013 2.03031 R16 2.02607 -0.00017 0.00009 -0.00073 -0.00064 2.02543 R17 2.03281 0.00161 -0.00041 -0.00084 -0.00127 2.03154 R18 2.03285 -0.00002 -0.00039 0.00023 -0.00016 2.03269 A1 2.05371 -0.00058 0.00046 -0.00036 0.00009 2.05381 A2 2.06759 0.00067 0.00384 -0.00112 0.00271 2.07029 A3 2.12230 0.00003 -0.00304 0.00215 -0.00091 2.12139 A4 2.06418 -0.00145 0.00066 0.00270 0.00351 2.06769 A5 2.06310 -0.00009 -0.00150 0.00013 -0.00136 2.06174 A6 1.77524 0.00248 -0.00100 -0.00234 -0.00344 1.77180 A7 1.59097 0.00112 -0.00504 -0.00410 -0.00921 1.58176 A8 1.98336 0.00029 0.00068 0.00085 0.00165 1.98500 A9 1.76729 0.00049 0.00481 -0.00009 0.00475 1.77204 A10 1.72251 -0.00100 -0.00404 -0.00368 -0.00769 1.71483 A11 2.16490 -0.00030 -0.00401 -0.00330 -0.00742 2.15748 A12 2.10538 -0.00005 0.00086 -0.00139 -0.00052 2.10487 A13 2.10411 0.00036 0.00017 0.00188 0.00204 2.10615 A14 1.73226 -0.00172 0.00166 0.00049 0.00214 1.73440 A15 2.00967 -0.00004 0.00126 -0.00049 0.00076 2.01043 A16 1.59822 -0.00062 -0.00664 -0.00140 -0.00804 1.59018 A17 1.71286 0.00168 -0.00131 0.00070 -0.00061 1.71226 A18 2.06747 0.00005 0.00398 -0.00112 0.00288 2.07036 A19 2.05449 -0.00047 -0.00040 -0.00052 -0.00091 2.05359 A20 2.12354 0.00059 -0.00303 0.00167 -0.00141 2.12213 A21 1.73330 -0.00330 0.00052 0.00046 0.00095 1.73425 A22 1.71701 0.00089 -0.00412 -0.00042 -0.00451 1.71250 A23 1.59393 0.00137 -0.00388 -0.00023 -0.00412 1.58982 A24 2.10295 0.00065 0.00110 0.00185 0.00296 2.10591 A25 2.10613 -0.00002 0.00012 -0.00133 -0.00120 2.10493 A26 2.00972 -0.00018 0.00152 -0.00051 0.00099 2.01071 A27 1.77586 0.00075 -0.00432 -0.00096 -0.00532 1.77054 A28 1.77391 -0.00183 -0.00164 -0.00039 -0.00204 1.77188 A29 2.06532 -0.00363 -0.00103 -0.00134 -0.00229 2.06302 A30 2.06612 0.00016 -0.00040 0.00220 0.00184 2.06796 A31 1.98440 0.00097 0.00217 -0.00017 0.00215 1.98655 A32 1.26720 -0.00565 -0.00799 -0.00213 -0.01013 1.25707 D1 0.32010 0.00201 0.00475 -0.00023 0.00452 0.32462 D2 2.82660 0.00009 0.00531 0.00608 0.01135 2.83796 D3 -1.59536 0.00041 -0.00072 0.00027 -0.00045 -1.59581 D4 -1.18326 0.00048 -0.00407 -0.00087 -0.00491 -1.18817 D5 -3.12473 0.00256 0.01008 0.00207 0.01213 -3.11260 D6 -0.61823 0.00064 0.01065 0.00838 0.01896 -0.59926 D7 1.24299 0.00096 0.00461 0.00257 0.00716 1.25015 D8 1.65510 0.00103 0.00127 0.00142 0.00270 1.65779 D9 -2.97173 0.00019 0.00096 0.00204 0.00300 -2.96873 D10 -0.22510 0.00099 0.00805 0.00194 0.00999 -0.21511 D11 1.61157 0.00201 0.00762 0.00373 0.01134 1.62291 D12 0.47542 -0.00015 -0.00382 -0.00041 -0.00423 0.47119 D13 -3.06113 0.00065 0.00326 -0.00051 0.00276 -3.05837 D14 -1.22446 0.00167 0.00283 0.00128 0.00411 -1.22035 D15 -0.93752 -0.00047 -0.01111 -0.00354 -0.01465 -0.95216 D16 -3.07699 -0.00024 -0.00840 -0.00542 -0.01389 -3.09088 D17 -3.07217 0.00001 -0.01334 -0.00558 -0.01896 -3.09112 D18 1.07155 0.00024 -0.01064 -0.00746 -0.01820 1.05335 D19 1.18016 -0.00014 -0.01436 -0.00536 -0.01966 1.16050 D20 -0.95932 0.00009 -0.01165 -0.00724 -0.01890 -0.97822 D21 0.77928 -0.00091 0.00851 0.00555 0.01394 0.79322 D22 0.97444 -0.00038 -0.00305 -0.00659 -0.00962 0.96481 D23 3.12026 -0.00037 -0.00291 -0.00464 -0.00755 3.11270 D24 -1.14424 -0.00023 -0.00244 -0.00524 -0.00767 -1.15191 D25 -1.14422 0.00002 -0.00277 -0.00495 -0.00771 -1.15193 D26 1.00160 0.00004 -0.00264 -0.00299 -0.00564 0.99596 D27 3.02029 0.00018 -0.00217 -0.00360 -0.00576 3.01454 D28 3.11999 0.00000 -0.00278 -0.00428 -0.00706 3.11292 D29 -1.01738 0.00002 -0.00265 -0.00233 -0.00499 -1.02237 D30 1.00131 0.00016 -0.00218 -0.00293 -0.00511 0.99621 D31 1.62170 -0.00004 0.00026 0.00208 0.00236 1.62406 D32 -0.22027 0.00085 0.00452 0.00167 0.00619 -0.21408 D33 -2.96586 -0.00046 -0.00401 0.00178 -0.00223 -2.96809 D34 -1.22170 -0.00061 -0.00184 0.00209 0.00029 -1.22141 D35 -3.06368 0.00027 0.00242 0.00168 0.00413 -3.05955 D36 0.47392 -0.00103 -0.00610 0.00179 -0.00429 0.46962 D37 -1.60556 0.00250 0.00536 0.00262 0.00798 -1.59758 D38 2.83459 -0.00299 0.00284 0.00352 0.00638 2.84098 D39 0.31913 0.00084 0.00038 0.00244 0.00281 0.32194 D40 1.23997 0.00316 0.00817 0.00251 0.01065 1.25061 D41 -0.60307 -0.00234 0.00566 0.00341 0.00905 -0.59402 D42 -3.11853 0.00150 0.00319 0.00233 0.00547 -3.11305 D43 2.23596 0.00443 -0.00034 0.00032 -0.00016 2.23580 D44 -1.50372 0.00059 0.00116 0.00220 0.00324 -1.50048 Item Value Threshold Converged? Maximum Force 0.000608 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.029408 0.001800 NO RMS Displacement 0.009008 0.001200 NO Predicted change in Energy=-2.867793D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.701207 0.797110 0.366483 2 1 0 2.715357 0.797869 1.442293 3 6 0 2.526426 2.035736 -0.287797 4 1 0 2.716985 2.939008 0.264728 5 1 0 2.789882 2.101091 -1.327912 6 6 0 2.510197 -0.383084 -0.281602 7 1 0 2.646405 -0.451209 -1.342568 8 1 0 2.572463 -1.315696 0.248246 9 6 0 0.213153 0.886396 -1.161783 10 1 0 0.198379 0.897193 -2.237501 11 6 0 0.324817 -0.309268 -0.523822 12 1 0 0.200555 -1.230972 -1.061728 13 1 0 0.184471 -0.377143 0.536593 14 6 0 0.468424 2.105476 -0.497654 15 1 0 0.213538 2.179575 0.544107 16 1 0 0.339064 3.023614 -1.042927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075904 0.000000 3 C 1.411675 2.135702 0.000000 4 H 2.144372 2.443591 1.075870 0.000000 5 H 2.139907 3.062348 1.074950 1.801088 0.000000 6 C 1.359910 2.099656 2.418882 3.373059 2.710002 7 H 2.117111 3.052934 2.704040 3.752593 2.556372 8 H 2.120024 2.431733 3.394342 4.257189 3.769082 9 C 2.921297 3.612489 2.726915 3.537983 2.853526 10 H 3.613155 4.459364 3.243058 4.095550 2.998767 11 C 2.768382 3.287254 3.225187 4.110422 3.540188 12 H 3.522238 4.087854 4.084119 5.047835 4.228251 13 H 2.782403 2.933655 3.462132 4.181435 4.050455 14 C 2.728346 3.243753 2.069849 2.516351 2.465463 15 H 2.851536 2.995822 2.462155 2.630976 3.185618 16 H 3.538852 4.095977 2.516083 2.715074 2.634155 6 7 8 9 10 6 C 0.000000 7 H 1.071841 0.000000 8 H 1.074422 1.812042 0.000000 9 C 2.768159 2.782550 3.521893 0.000000 10 H 3.287727 2.934608 4.088042 1.075873 0.000000 11 C 2.200000 2.465818 2.580871 1.359807 2.099579 12 H 2.581077 2.582456 2.710933 2.119768 2.431364 13 H 2.465457 3.098040 2.581963 2.117035 3.052822 14 C 3.226212 3.463253 4.085066 1.411520 2.135401 15 H 3.538878 4.049619 4.227172 2.140648 3.063017 16 H 4.110842 4.181866 5.048248 2.144220 2.443044 11 12 13 14 15 11 C 0.000000 12 H 1.074394 0.000000 13 H 1.071814 1.812157 0.000000 14 C 2.419153 3.394381 2.704385 0.000000 15 H 2.710571 3.769709 2.556895 1.075046 0.000000 16 H 3.373096 4.256881 3.752857 1.075655 1.801898 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.430917 0.012038 -0.294372 2 1 0 1.810681 0.005794 -1.301005 3 6 0 1.001711 -1.216777 0.252092 4 1 0 1.338284 -2.128636 -0.209133 5 1 0 0.892692 -1.286342 1.319234 6 6 0 1.070778 1.201110 0.258585 7 1 0 0.839633 1.269427 1.302973 8 1 0 1.341479 2.128551 -0.211474 9 6 0 -1.430447 0.015655 0.294322 10 1 0 -1.811157 0.010369 1.300570 11 6 0 -1.067562 1.203784 -0.258615 12 1 0 -1.336239 2.131711 0.211583 13 1 0 -0.835871 1.271531 -1.302892 14 6 0 -1.005785 -1.214571 -0.252117 15 1 0 -0.892892 -1.284678 -1.318918 16 1 0 -1.344288 -2.125162 0.209697 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5638695 3.7901937 2.3765728 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0385768022 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\chair_ts_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000058 0.000336 0.001093 Ang= 0.13 deg. 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 canonical form, NReq=4724521. 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) = -231.619919651 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000138998 0.000181360 0.000013845 2 1 -0.000026205 0.000010434 0.000015488 3 6 -0.026500648 0.000846564 -0.002587023 4 1 -0.000040251 -0.000135969 -0.000039358 5 1 -0.000327292 -0.000094003 -0.000049372 6 6 0.010041911 -0.000268141 0.001128779 7 1 0.000057272 0.000012799 -0.000052279 8 1 0.000071381 0.000073024 0.000030516 9 6 -0.000212959 0.000219578 -0.000036005 10 1 0.000055716 0.000006358 -0.000033310 11 6 -0.009941638 0.000405799 -0.001099831 12 1 -0.000050114 0.000049645 -0.000015273 13 1 -0.000089370 -0.000000507 0.000056661 14 6 0.027139844 -0.001189230 0.002768927 15 1 0.000028663 -0.000104604 -0.000154454 16 1 -0.000067310 -0.000013108 0.000052690 ------------------------------------------------------------------- Cartesian Forces: Max 0.027139844 RMS 0.005877415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016317628 RMS 0.002341754 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -4.36D-05 DEPred=-2.87D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 7.41D-02 DXNew= 1.5933D+00 2.2229D-01 Trust test= 1.52D+00 RLast= 7.41D-02 DXMaxT set to 9.47D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00675 0.01350 0.01903 0.02285 0.02339 Eigenvalues --- 0.03321 0.04270 0.04689 0.05249 0.05549 Eigenvalues --- 0.06105 0.06429 0.06754 0.07975 0.07999 Eigenvalues --- 0.08105 0.08282 0.08628 0.09028 0.09248 Eigenvalues --- 0.11886 0.13567 0.14923 0.15398 0.15694 Eigenvalues --- 0.20961 0.31165 0.34311 0.36527 0.36558 Eigenvalues --- 0.36730 0.36730 0.36934 0.36950 0.36966 Eigenvalues --- 0.37144 0.42731 0.44154 0.47589 0.52672 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 --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.76481759D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11556 -0.00756 -0.20957 0.10157 Iteration 1 RMS(Cart)= 0.00281160 RMS(Int)= 0.00001529 Iteration 2 RMS(Cart)= 0.00000519 RMS(Int)= 0.00001433 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001433 Iteration 1 RMS(Cart)= 0.00000306 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000228 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03316 0.00002 -0.00008 0.00003 -0.00005 2.03312 R2 2.66768 0.00006 -0.00006 -0.00047 -0.00053 2.66715 R3 2.56986 -0.00081 -0.00024 0.00006 -0.00017 2.56969 R4 2.03310 0.00083 -0.00020 -0.00019 -0.00039 2.03271 R5 2.03136 -0.00004 -0.00011 -0.00006 -0.00017 2.03119 R6 3.91145 -0.01632 0.00000 0.00000 0.00000 3.91145 R7 4.65280 -0.00482 -0.00184 0.00168 -0.00015 4.65265 R8 4.97183 -0.00285 0.00059 0.00390 0.00450 4.97632 R9 2.02549 0.00006 -0.00006 0.00013 0.00007 2.02556 R10 2.03036 -0.00004 -0.00009 -0.00001 -0.00010 2.03026 R11 4.15740 0.00705 0.00000 0.00000 0.00000 4.15740 R12 2.03311 0.00003 -0.00009 0.00012 0.00003 2.03313 R13 2.56966 -0.00032 -0.00026 0.00021 -0.00005 2.56961 R14 2.66739 0.00053 0.00005 -0.00041 -0.00037 2.66701 R15 2.03031 -0.00003 -0.00008 0.00000 -0.00009 2.03022 R16 2.02543 0.00007 -0.00003 0.00016 0.00013 2.02557 R17 2.03154 0.00209 -0.00060 0.00005 -0.00057 2.03097 R18 2.03269 -0.00003 -0.00010 0.00001 -0.00009 2.03260 A1 2.05381 -0.00045 0.00013 0.00018 0.00031 2.05411 A2 2.07029 0.00056 0.00102 -0.00021 0.00081 2.07110 A3 2.12139 -0.00003 -0.00075 -0.00007 -0.00082 2.12057 A4 2.06769 -0.00156 0.00055 0.00014 0.00074 2.06844 A5 2.06174 -0.00013 -0.00004 -0.00003 -0.00007 2.06167 A6 1.77180 0.00266 -0.00060 -0.00053 -0.00116 1.77064 A7 1.58176 0.00127 -0.00196 -0.00124 -0.00322 1.57854 A8 1.98500 0.00023 0.00111 0.00030 0.00145 1.98645 A9 1.77204 0.00045 -0.00010 0.00037 0.00028 1.77232 A10 1.71483 -0.00072 -0.00217 -0.00052 -0.00269 1.71214 A11 2.15748 0.00004 -0.00175 -0.00058 -0.00235 2.15513 A12 2.10487 -0.00001 -0.00017 -0.00012 -0.00029 2.10458 A13 2.10615 0.00024 0.00018 -0.00045 -0.00026 2.10589 A14 1.73440 -0.00187 0.00040 0.00036 0.00075 1.73515 A15 2.01043 -0.00006 0.00031 -0.00004 0.00027 2.01070 A16 1.59018 -0.00032 -0.00124 0.00047 -0.00076 1.58942 A17 1.71226 0.00179 -0.00011 0.00084 0.00072 1.71298 A18 2.07036 -0.00010 0.00117 -0.00033 0.00085 2.07120 A19 2.05359 -0.00023 -0.00027 0.00046 0.00020 2.05379 A20 2.12213 0.00047 -0.00078 -0.00045 -0.00124 2.12088 A21 1.73425 -0.00339 0.00044 0.00036 0.00079 1.73504 A22 1.71250 0.00114 -0.00069 0.00076 0.00007 1.71257 A23 1.58982 0.00149 -0.00072 0.00063 -0.00010 1.58972 A24 2.10591 0.00046 0.00041 -0.00044 -0.00002 2.10590 A25 2.10493 0.00008 -0.00037 -0.00003 -0.00038 2.10455 A26 2.01071 -0.00020 0.00027 -0.00018 0.00010 2.01081 A27 1.77054 0.00099 -0.00077 0.00015 -0.00063 1.76991 A28 1.77188 -0.00173 -0.00056 0.00063 0.00009 1.77196 A29 2.06302 -0.00357 0.00035 -0.00081 -0.00043 2.06259 A30 2.06796 0.00007 0.00037 0.00007 0.00045 2.06841 A31 1.98655 0.00090 0.00052 -0.00031 0.00025 1.98681 A32 1.25707 -0.00555 -0.00036 -0.00153 -0.00189 1.25518 D1 0.32462 0.00212 -0.00028 0.00117 0.00089 0.32551 D2 2.83796 -0.00023 0.00297 0.00197 0.00493 2.84289 D3 -1.59581 0.00050 -0.00001 0.00101 0.00099 -1.59481 D4 -1.18817 0.00065 -0.00061 0.00039 -0.00021 -1.18838 D5 -3.11260 0.00253 0.00140 0.00076 0.00214 -3.11046 D6 -0.59926 0.00018 0.00465 0.00155 0.00619 -0.59308 D7 1.25015 0.00090 0.00167 0.00060 0.00225 1.25240 D8 1.65779 0.00105 0.00107 -0.00003 0.00105 1.65884 D9 -2.96873 0.00030 0.00084 0.00080 0.00163 -2.96710 D10 -0.21511 0.00082 0.00191 -0.00105 0.00086 -0.21425 D11 1.62291 0.00183 0.00210 0.00005 0.00214 1.62506 D12 0.47119 0.00006 -0.00070 0.00115 0.00045 0.47164 D13 -3.05837 0.00058 0.00037 -0.00070 -0.00032 -3.05870 D14 -1.22035 0.00159 0.00056 0.00040 0.00096 -1.21939 D15 -0.95216 -0.00044 -0.00339 -0.00169 -0.00509 -0.95725 D16 -3.09088 -0.00024 -0.00330 -0.00206 -0.00538 -3.09626 D17 -3.09112 0.00010 -0.00377 -0.00179 -0.00557 -3.09669 D18 1.05335 0.00030 -0.00368 -0.00215 -0.00586 1.04749 D19 1.16050 -0.00004 -0.00434 -0.00205 -0.00637 1.15413 D20 -0.97822 0.00016 -0.00424 -0.00242 -0.00666 -0.98487 D21 0.79322 -0.00104 0.00330 0.00140 0.00466 0.79788 D22 0.96481 -0.00021 -0.00146 -0.00121 -0.00266 0.96215 D23 3.11270 -0.00033 -0.00109 -0.00135 -0.00244 3.11026 D24 -1.15191 -0.00018 -0.00100 -0.00135 -0.00235 -1.15426 D25 -1.15193 0.00009 -0.00109 -0.00122 -0.00231 -1.15424 D26 0.99596 -0.00003 -0.00072 -0.00136 -0.00208 0.99388 D27 3.01454 0.00012 -0.00063 -0.00137 -0.00200 3.01254 D28 3.11292 0.00005 -0.00119 -0.00134 -0.00252 3.11040 D29 -1.02237 -0.00008 -0.00082 -0.00148 -0.00230 -1.02467 D30 0.99621 0.00007 -0.00073 -0.00148 -0.00221 0.99400 D31 1.62406 -0.00003 0.00084 -0.00025 0.00059 1.62465 D32 -0.21408 0.00067 0.00124 -0.00126 -0.00001 -0.21409 D33 -2.96809 -0.00033 0.00016 0.00071 0.00087 -2.96722 D34 -1.22141 -0.00055 0.00040 0.00090 0.00131 -1.22010 D35 -3.05955 0.00015 0.00080 -0.00011 0.00070 -3.05885 D36 0.46962 -0.00085 -0.00028 0.00186 0.00158 0.47121 D37 -1.59758 0.00242 0.00105 0.00173 0.00277 -1.59481 D38 2.84098 -0.00305 0.00243 0.00075 0.00320 2.84417 D39 0.32194 0.00100 0.00004 0.00262 0.00265 0.32459 D40 1.25061 0.00296 0.00172 0.00047 0.00217 1.25278 D41 -0.59402 -0.00251 0.00311 -0.00051 0.00260 -0.59142 D42 -3.11305 0.00153 0.00071 0.00136 0.00205 -3.11100 D43 2.23580 0.00461 -0.00036 0.00092 0.00052 2.23632 D44 -1.50048 0.00055 0.00187 -0.00072 0.00113 -1.49935 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.009273 0.001800 NO RMS Displacement 0.002811 0.001200 NO Predicted change in Energy=-2.962361D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.700931 0.797975 0.367323 2 1 0 2.715544 0.800698 1.443099 3 6 0 2.526867 2.035084 -0.289407 4 1 0 2.718898 2.939631 0.260112 5 1 0 2.785610 2.096710 -1.330839 6 6 0 2.509934 -0.382834 -0.279451 7 1 0 2.647356 -0.452078 -1.340227 8 1 0 2.571796 -1.314667 0.251703 9 6 0 0.213452 0.887355 -1.162662 10 1 0 0.199782 0.900259 -2.238384 11 6 0 0.325034 -0.308942 -0.525931 12 1 0 0.201838 -1.230059 -1.064996 13 1 0 0.182688 -0.377816 0.534225 14 6 0 0.468505 2.104728 -0.495739 15 1 0 0.215227 2.175253 0.546351 16 1 0 0.337860 3.024399 -1.038020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075879 0.000000 3 C 1.411393 2.135623 0.000000 4 H 2.144413 2.444279 1.075664 0.000000 5 H 2.139541 3.062562 1.074861 1.801692 0.000000 6 C 1.359819 2.100049 2.417998 3.372472 2.707315 7 H 2.116892 3.053032 2.702724 3.750986 2.552552 8 H 2.119741 2.432049 3.393472 4.256849 3.766650 9 C 2.921711 3.613581 2.726123 3.537426 2.847247 10 H 3.613297 4.460077 3.240627 4.092367 2.990257 11 C 2.769126 3.289821 3.224666 4.111165 3.534045 12 H 3.522773 4.090628 4.082702 5.047555 4.220656 13 H 2.784222 2.937739 3.463471 4.184848 4.046844 14 C 2.726941 3.241724 2.069849 2.516474 2.463012 15 H 2.847396 2.990843 2.462075 2.633358 3.183846 16 H 3.537804 4.093187 2.516131 2.713241 2.633976 6 7 8 9 10 6 C 0.000000 7 H 1.071879 0.000000 8 H 1.074367 1.812184 0.000000 9 C 2.768984 2.783793 3.522942 0.000000 10 H 3.289460 2.937026 4.090585 1.075886 0.000000 11 C 2.200000 2.465106 2.581499 1.359781 2.100084 12 H 2.581119 2.581001 2.712481 2.119697 2.432098 13 H 2.465395 3.097366 2.581734 2.116844 3.053053 14 C 3.225241 3.463785 4.083475 1.411323 2.135361 15 H 3.534323 4.046887 4.221347 2.139955 3.062776 16 H 4.111273 4.184614 5.047906 2.144287 2.443749 11 12 13 14 15 11 C 0.000000 12 H 1.074348 0.000000 13 H 1.071884 1.812233 0.000000 14 C 2.418119 3.393518 2.702876 0.000000 15 H 2.707964 3.767328 2.553305 1.074744 0.000000 16 H 3.372471 4.256717 3.751146 1.075608 1.801754 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.430991 0.011595 -0.294587 2 1 0 1.811578 0.003450 -1.300868 3 6 0 1.001685 -1.215805 0.254244 4 1 0 1.338983 -2.128906 -0.203501 5 1 0 0.887436 -1.281493 1.320996 6 6 0 1.070819 1.201203 0.256973 7 1 0 0.840420 1.270552 1.301497 8 1 0 1.341577 2.127929 -0.214338 9 6 0 -1.430696 0.014494 0.294596 10 1 0 -1.810906 0.006989 1.301033 11 6 0 -1.068288 1.203340 -0.257048 12 1 0 -1.336794 2.130594 0.214469 13 1 0 -0.838062 1.272198 -1.301649 14 6 0 -1.004711 -1.213941 -0.254328 15 1 0 -0.889566 -1.280516 -1.320810 16 1 0 -1.343470 -2.126105 0.204073 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5666319 3.7899340 2.3774767 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0688953264 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\chair_ts_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000118 -0.000127 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.619923467 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000001220 0.000284507 -0.000043584 2 1 -0.000036444 -0.000014902 0.000012815 3 6 -0.026732737 0.000783125 -0.002598216 4 1 -0.000008478 -0.000011906 -0.000024515 5 1 -0.000061425 0.000004584 -0.000003527 6 6 0.009954333 -0.000441179 0.001077077 7 1 0.000062703 -0.000013911 -0.000009124 8 1 0.000049346 0.000008899 0.000008930 9 6 -0.000111428 0.000296220 0.000038431 10 1 0.000027689 -0.000037099 -0.000007520 11 6 -0.009927397 0.000229184 -0.001058390 12 1 -0.000061662 0.000003859 -0.000010101 13 1 -0.000061202 -0.000017191 0.000004948 14 6 0.027000109 -0.001060935 0.002539886 15 1 -0.000061457 -0.000033872 0.000044012 16 1 -0.000033169 0.000020615 0.000028877 ------------------------------------------------------------------- Cartesian Forces: Max 0.027000109 RMS 0.005878939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016257260 RMS 0.002331511 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -3.82D-06 DEPred=-2.96D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.16D-02 DXNew= 1.5933D+00 6.4849D-02 Trust test= 1.29D+00 RLast= 2.16D-02 DXMaxT set to 9.47D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00585 0.01295 0.01802 0.02290 0.02363 Eigenvalues --- 0.03296 0.04383 0.04651 0.05190 0.05461 Eigenvalues --- 0.05957 0.06418 0.06876 0.07751 0.07999 Eigenvalues --- 0.08106 0.08280 0.08686 0.08794 0.09257 Eigenvalues --- 0.11887 0.13464 0.15188 0.15660 0.15828 Eigenvalues --- 0.20931 0.31172 0.34270 0.36530 0.36564 Eigenvalues --- 0.36688 0.36731 0.36939 0.36950 0.36973 Eigenvalues --- 0.37273 0.42740 0.43835 0.47594 0.53931 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 --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.64397019D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.77982 -0.80650 -0.13357 0.25869 -0.09845 Iteration 1 RMS(Cart)= 0.00102466 RMS(Int)= 0.00001289 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00001287 Iteration 1 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03312 0.00001 -0.00002 0.00006 0.00005 2.03316 R2 2.66715 0.00021 -0.00046 -0.00023 -0.00069 2.66645 R3 2.56969 -0.00056 0.00029 0.00017 0.00046 2.57014 R4 2.03271 0.00094 -0.00016 0.00004 -0.00013 2.03258 R5 2.03119 -0.00001 -0.00012 0.00005 -0.00007 2.03113 R6 3.91145 -0.01626 0.00000 0.00000 0.00000 3.91145 R7 4.65265 -0.00474 0.00027 0.00012 0.00038 4.65303 R8 4.97632 -0.00283 0.00111 0.00014 0.00124 4.97757 R9 2.02556 0.00002 0.00005 0.00002 0.00008 2.02564 R10 2.03026 0.00000 0.00002 -0.00003 0.00000 2.03026 R11 4.15740 0.00701 0.00000 0.00000 0.00000 4.15740 R12 2.03313 0.00001 0.00006 -0.00003 0.00003 2.03316 R13 2.56961 -0.00013 0.00038 0.00015 0.00052 2.57014 R14 2.66701 0.00065 -0.00044 -0.00013 -0.00057 2.66645 R15 2.03022 0.00001 0.00002 0.00002 0.00004 2.03026 R16 2.02557 0.00001 0.00008 -0.00002 0.00007 2.02563 R17 2.03097 0.00223 -0.00010 0.00021 0.00011 2.03109 R18 2.03260 0.00001 0.00003 0.00000 0.00003 2.03263 A1 2.05411 -0.00045 0.00011 -0.00009 0.00003 2.05414 A2 2.07110 0.00048 -0.00032 0.00010 -0.00021 2.07089 A3 2.12057 0.00004 0.00013 -0.00002 0.00011 2.12068 A4 2.06844 -0.00147 0.00032 0.00009 0.00037 2.06880 A5 2.06167 -0.00019 0.00011 0.00022 0.00032 2.06199 A6 1.77064 0.00265 -0.00057 -0.00005 -0.00060 1.77005 A7 1.57854 0.00130 -0.00113 -0.00019 -0.00130 1.57724 A8 1.98645 0.00015 0.00048 -0.00018 0.00027 1.98672 A9 1.77232 0.00042 -0.00014 -0.00011 -0.00026 1.77207 A10 1.71214 -0.00060 -0.00066 -0.00008 -0.00074 1.71140 A11 2.15513 0.00017 -0.00063 -0.00003 -0.00064 2.15449 A12 2.10458 -0.00002 -0.00026 0.00017 -0.00009 2.10449 A13 2.10589 0.00030 -0.00025 -0.00012 -0.00038 2.10551 A14 1.73515 -0.00190 0.00024 -0.00009 0.00015 1.73530 A15 2.01070 -0.00009 -0.00009 -0.00003 -0.00012 2.01058 A16 1.58942 -0.00028 0.00062 0.00014 0.00076 1.59018 A17 1.71298 0.00176 0.00077 -0.00008 0.00069 1.71367 A18 2.07120 -0.00020 -0.00039 0.00004 -0.00035 2.07085 A19 2.05379 -0.00023 0.00032 0.00000 0.00032 2.05410 A20 2.12088 0.00059 -0.00020 -0.00001 -0.00020 2.12068 A21 1.73504 -0.00341 0.00034 -0.00009 0.00027 1.73531 A22 1.71257 0.00114 0.00079 0.00013 0.00091 1.71348 A23 1.58972 0.00149 0.00065 -0.00003 0.00063 1.59035 A24 2.10590 0.00050 -0.00027 -0.00008 -0.00036 2.10554 A25 2.10455 0.00007 -0.00015 0.00009 -0.00007 2.10448 A26 2.01081 -0.00022 -0.00023 -0.00001 -0.00024 2.01057 A27 1.76991 0.00096 0.00028 -0.00014 0.00015 1.77006 A28 1.77196 -0.00173 0.00051 -0.00028 0.00023 1.77219 A29 2.06259 -0.00354 -0.00050 -0.00006 -0.00057 2.06202 A30 2.06841 0.00012 0.00026 0.00018 0.00043 2.06884 A31 1.98681 0.00086 -0.00028 0.00012 -0.00021 1.98659 A32 1.25518 -0.00552 -0.00067 -0.00016 -0.00081 1.25437 D1 0.32551 0.00213 0.00043 0.00010 0.00054 0.32604 D2 2.84289 -0.00033 0.00194 0.00027 0.00222 2.84511 D3 -1.59481 0.00051 0.00086 0.00023 0.00108 -1.59373 D4 -1.18838 0.00070 0.00050 0.00020 0.00068 -1.18770 D5 -3.11046 0.00252 0.00009 0.00010 0.00020 -3.11026 D6 -0.59308 0.00006 0.00160 0.00026 0.00188 -0.59120 D7 1.25240 0.00089 0.00051 0.00022 0.00074 1.25315 D8 1.65884 0.00108 0.00016 0.00019 0.00035 1.65918 D9 -2.96710 0.00029 0.00080 0.00000 0.00080 -2.96630 D10 -0.21425 0.00083 -0.00103 0.00005 -0.00098 -0.21523 D11 1.62506 0.00180 -0.00003 -0.00015 -0.00018 1.62488 D12 0.47164 0.00005 0.00106 0.00004 0.00110 0.47274 D13 -3.05870 0.00059 -0.00076 0.00008 -0.00068 -3.05938 D14 -1.21939 0.00156 0.00024 -0.00011 0.00013 -1.21926 D15 -0.95725 -0.00033 -0.00123 -0.00023 -0.00146 -0.95871 D16 -3.09626 -0.00017 -0.00182 -0.00027 -0.00207 -3.09833 D17 -3.09669 0.00013 -0.00128 -0.00027 -0.00154 -3.09823 D18 1.04749 0.00029 -0.00187 -0.00031 -0.00215 1.04534 D19 1.15413 0.00004 -0.00148 -0.00003 -0.00153 1.15260 D20 -0.98487 0.00020 -0.00207 -0.00007 -0.00214 -0.98701 D21 0.79788 -0.00108 0.00124 0.00029 0.00158 0.79946 D22 0.96215 -0.00025 -0.00124 -0.00007 -0.00131 0.96083 D23 3.11026 -0.00035 -0.00121 -0.00014 -0.00135 3.10891 D24 -1.15426 -0.00022 -0.00126 -0.00014 -0.00141 -1.15566 D25 -1.15424 0.00006 -0.00114 -0.00026 -0.00140 -1.15564 D26 0.99388 -0.00003 -0.00111 -0.00033 -0.00144 0.99244 D27 3.01254 0.00010 -0.00115 -0.00034 -0.00149 3.01105 D28 3.11040 0.00004 -0.00122 -0.00025 -0.00147 3.10894 D29 -1.02467 -0.00005 -0.00119 -0.00032 -0.00151 -1.02617 D30 0.99400 0.00008 -0.00123 -0.00032 -0.00156 0.99244 D31 1.62465 -0.00003 0.00005 -0.00005 0.00000 1.62465 D32 -0.21409 0.00068 -0.00104 -0.00012 -0.00116 -0.21525 D33 -2.96722 -0.00034 0.00100 -0.00011 0.00089 -2.96633 D34 -1.22010 -0.00058 0.00103 -0.00017 0.00086 -1.21925 D35 -3.05885 0.00013 -0.00005 -0.00024 -0.00030 -3.05914 D36 0.47121 -0.00089 0.00199 -0.00023 0.00175 0.47296 D37 -1.59481 0.00239 0.00121 0.00010 0.00131 -1.59350 D38 2.84417 -0.00304 0.00101 0.00020 0.00120 2.84538 D39 0.32459 0.00097 0.00211 -0.00025 0.00187 0.32646 D40 1.25278 0.00293 0.00011 0.00023 0.00035 1.25314 D41 -0.59142 -0.00250 -0.00009 0.00032 0.00024 -0.59117 D42 -3.11100 0.00151 0.00101 -0.00012 0.00091 -3.11010 D43 2.23632 0.00457 0.00064 -0.00006 0.00061 2.23693 D44 -1.49935 0.00058 -0.00020 0.00039 0.00021 -1.49914 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.003559 0.001800 NO RMS Displacement 0.001025 0.001200 YES Predicted change in Energy=-2.841737D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.700893 0.798532 0.367249 2 1 0 2.714863 0.801795 1.443057 3 6 0 2.527307 2.034978 -0.290067 4 1 0 2.719414 2.939953 0.258589 5 1 0 2.784615 2.095824 -1.331865 6 6 0 2.509870 -0.382894 -0.278900 7 1 0 2.648609 -0.453021 -1.339488 8 1 0 2.572118 -1.314207 0.253118 9 6 0 0.213394 0.887885 -1.162707 10 1 0 0.200189 0.901026 -2.238447 11 6 0 0.325096 -0.308987 -0.526486 12 1 0 0.201279 -1.229635 -1.066251 13 1 0 0.181519 -0.378578 0.533492 14 6 0 0.468816 2.104493 -0.495166 15 1 0 0.215898 2.173683 0.547163 16 1 0 0.337442 3.024849 -1.036137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075903 0.000000 3 C 1.411027 2.135331 0.000000 4 H 2.144256 2.444321 1.075596 0.000000 5 H 2.139384 3.062608 1.074826 1.801762 0.000000 6 C 1.360060 2.100153 2.417961 3.372553 2.707076 7 H 2.117090 3.053115 2.702987 3.751151 2.552482 8 H 2.119735 2.431830 3.393244 4.256713 3.766382 9 C 2.921711 3.613137 2.726081 3.537118 2.845858 10 H 3.612987 4.459473 3.239985 4.091320 2.988091 11 C 2.769435 3.289973 3.224872 4.111534 3.532844 12 H 3.523698 4.091630 4.082960 5.047937 4.219343 13 H 2.785762 2.939119 3.465000 4.186781 4.047015 14 C 2.726071 3.240133 2.069851 2.516214 2.462329 15 H 2.845806 2.988232 2.462277 2.634016 3.183570 16 H 3.537213 4.091516 2.516341 2.712437 2.634236 6 7 8 9 10 6 C 0.000000 7 H 1.071921 0.000000 8 H 1.074366 1.812150 0.000000 9 C 2.769439 2.785597 3.523826 0.000000 10 H 3.289817 2.938763 4.091601 1.075901 0.000000 11 C 2.200000 2.465854 2.582123 1.360057 2.100129 12 H 2.581953 2.582095 2.714546 2.119750 2.431823 13 H 2.466013 3.098408 2.582436 2.117082 3.053094 14 C 3.224867 3.464861 4.083053 1.411023 2.135303 15 H 3.532813 4.046865 4.219433 2.139378 3.062601 16 H 4.111637 4.186776 5.048105 2.144300 2.444383 11 12 13 14 15 11 C 0.000000 12 H 1.074369 0.000000 13 H 1.071920 1.812144 0.000000 14 C 2.417958 3.393247 2.703021 0.000000 15 H 2.707082 3.766416 2.552529 1.074805 0.000000 16 H 3.372589 4.256769 3.751182 1.075622 1.801693 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.430822 0.012513 -0.294681 2 1 0 1.810734 0.004278 -1.301243 3 6 0 1.003013 -1.214687 0.254826 4 1 0 1.340923 -2.127859 -0.202165 5 1 0 0.887456 -1.279720 1.321442 6 6 0 1.069750 1.202352 0.256385 7 1 0 0.840688 1.272253 1.301210 8 1 0 1.340219 2.128832 -0.215572 9 6 0 -1.430832 0.012639 0.294671 10 1 0 -1.810540 0.004452 1.301308 11 6 0 -1.069654 1.202439 -0.256401 12 1 0 -1.339860 2.128961 0.215634 13 1 0 -0.840762 1.272342 -1.301261 14 6 0 -1.003117 -1.214603 -0.254807 15 1 0 -0.887520 -1.279679 -1.321394 16 1 0 -1.341222 -2.127787 0.202077 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5668992 3.7898452 2.3775699 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0707011476 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\chair_ts_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 -0.000032 -0.000497 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.619924123 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000007456 0.000054296 -0.000016090 2 1 -0.000008468 -0.000008184 -0.000003052 3 6 -0.026743482 0.000851698 -0.002653571 4 1 0.000003409 0.000018446 -0.000002057 5 1 0.000005834 0.000007583 -0.000001822 6 6 0.009902579 -0.000348599 0.001106351 7 1 0.000016093 0.000001553 0.000004574 8 1 0.000001985 -0.000003806 0.000003231 9 6 0.000014277 0.000053878 0.000007317 10 1 -0.000000845 -0.000007333 -0.000000259 11 6 -0.009905056 0.000309674 -0.001102764 12 1 -0.000011518 0.000001262 -0.000003721 13 1 -0.000007902 0.000002459 -0.000001102 14 6 0.026725054 -0.000932375 0.002641602 15 1 -0.000011895 0.000000331 0.000020430 16 1 0.000012481 -0.000000882 0.000000932 ------------------------------------------------------------------- Cartesian Forces: Max 0.026743482 RMS 0.005852161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016180950 RMS 0.002314962 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -6.56D-07 DEPred=-2.84D-07 R= 2.31D+00 Trust test= 2.31D+00 RLast= 8.98D-03 DXMaxT set to 9.47D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00565 0.01314 0.01860 0.02258 0.02303 Eigenvalues --- 0.03332 0.04081 0.04685 0.04944 0.05321 Eigenvalues --- 0.05747 0.06441 0.06729 0.07434 0.08019 Eigenvalues --- 0.08103 0.08275 0.08662 0.08962 0.09222 Eigenvalues --- 0.11876 0.13336 0.15233 0.15543 0.16052 Eigenvalues --- 0.20826 0.31376 0.34353 0.36514 0.36532 Eigenvalues --- 0.36616 0.36731 0.36934 0.36947 0.36966 Eigenvalues --- 0.37349 0.38166 0.42744 0.47604 0.54429 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 --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.59418890D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13877 -0.16972 0.02721 0.00420 -0.00046 Iteration 1 RMS(Cart)= 0.00009388 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000108 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03316 0.00000 0.00001 -0.00002 -0.00001 2.03316 R2 2.66645 0.00035 -0.00009 -0.00005 -0.00013 2.66632 R3 2.57014 -0.00066 0.00007 -0.00001 0.00006 2.57021 R4 2.03258 0.00097 0.00000 0.00004 0.00004 2.03262 R5 2.03113 0.00000 0.00000 0.00001 0.00001 2.03113 R6 3.91145 -0.01618 0.00000 0.00000 0.00000 3.91145 R7 4.65303 -0.00472 0.00005 0.00002 0.00007 4.65310 R8 4.97757 -0.00282 -0.00005 0.00001 -0.00004 4.97753 R9 2.02564 0.00000 0.00001 -0.00001 0.00000 2.02564 R10 2.03026 0.00001 0.00000 0.00001 0.00001 2.03027 R11 4.15740 0.00686 0.00000 0.00000 0.00000 4.15740 R12 2.03316 0.00000 0.00001 0.00000 0.00000 2.03316 R13 2.57014 -0.00023 0.00008 0.00000 0.00008 2.57021 R14 2.66645 0.00077 -0.00007 -0.00005 -0.00012 2.66632 R15 2.03026 0.00000 0.00001 0.00000 0.00001 2.03027 R16 2.02563 0.00000 0.00001 0.00000 0.00000 2.02564 R17 2.03109 0.00219 0.00004 0.00002 0.00005 2.03114 R18 2.03263 0.00000 0.00001 -0.00001 -0.00001 2.03262 A1 2.05414 -0.00045 -0.00001 0.00003 0.00003 2.05416 A2 2.07089 0.00050 -0.00006 -0.00004 -0.00010 2.07078 A3 2.12068 0.00002 0.00004 0.00000 0.00004 2.12072 A4 2.06880 -0.00144 0.00001 0.00005 0.00007 2.06887 A5 2.06199 -0.00021 0.00005 0.00001 0.00006 2.06206 A6 1.77005 0.00263 -0.00003 0.00000 -0.00004 1.77001 A7 1.57724 0.00131 -0.00005 0.00000 -0.00005 1.57719 A8 1.98672 0.00014 -0.00002 -0.00004 -0.00006 1.98666 A9 1.77207 0.00041 -0.00005 -0.00004 -0.00009 1.77198 A10 1.71140 -0.00056 0.00001 -0.00001 0.00000 1.71140 A11 2.15449 0.00020 0.00001 -0.00001 0.00000 2.15450 A12 2.10449 -0.00001 0.00000 -0.00004 -0.00004 2.10444 A13 2.10551 0.00030 -0.00005 0.00001 -0.00005 2.10547 A14 1.73530 -0.00186 -0.00001 -0.00002 -0.00003 1.73527 A15 2.01058 -0.00008 -0.00003 0.00002 -0.00001 2.01058 A16 1.59018 -0.00033 0.00015 0.00010 0.00026 1.59044 A17 1.71367 0.00172 0.00007 -0.00003 0.00004 1.71371 A18 2.07085 -0.00018 -0.00008 0.00001 -0.00008 2.07078 A19 2.05410 -0.00026 0.00004 0.00004 0.00008 2.05418 A20 2.12068 0.00060 0.00001 -0.00002 0.00000 2.12068 A21 1.73531 -0.00337 0.00001 -0.00004 -0.00003 1.73528 A22 1.71348 0.00109 0.00014 0.00004 0.00018 1.71366 A23 1.59035 0.00145 0.00010 0.00004 0.00014 1.59049 A24 2.10554 0.00050 -0.00006 -0.00001 -0.00007 2.10547 A25 2.10448 0.00008 0.00001 -0.00004 -0.00003 2.10445 A26 2.01057 -0.00021 -0.00004 0.00003 -0.00001 2.01056 A27 1.77006 0.00090 0.00006 -0.00006 -0.00001 1.77005 A28 1.77219 -0.00172 0.00004 -0.00015 -0.00012 1.77208 A29 2.06202 -0.00348 -0.00006 0.00007 0.00001 2.06203 A30 2.06884 0.00011 0.00004 0.00000 0.00004 2.06889 A31 1.98659 0.00084 -0.00004 0.00005 0.00000 1.98660 A32 1.25437 -0.00549 -0.00003 -0.00003 -0.00005 1.25432 D1 0.32604 0.00213 0.00004 0.00007 0.00011 0.32615 D2 2.84511 -0.00036 0.00011 0.00010 0.00021 2.84532 D3 -1.59373 0.00051 0.00012 0.00009 0.00021 -1.59352 D4 -1.18770 0.00070 0.00012 0.00009 0.00021 -1.18749 D5 -3.11026 0.00251 -0.00007 0.00002 -0.00005 -3.11032 D6 -0.59120 0.00003 0.00000 0.00005 0.00005 -0.59115 D7 1.25315 0.00089 0.00001 0.00004 0.00005 1.25320 D8 1.65918 0.00108 0.00000 0.00004 0.00005 1.65923 D9 -2.96630 0.00027 0.00005 0.00005 0.00010 -2.96620 D10 -0.21523 0.00085 -0.00019 0.00001 -0.00019 -0.21542 D11 1.62488 0.00181 -0.00013 -0.00005 -0.00018 1.62470 D12 0.47274 0.00003 0.00015 0.00009 0.00024 0.47298 D13 -3.05938 0.00062 -0.00009 0.00004 -0.00005 -3.05943 D14 -1.21926 0.00157 -0.00002 -0.00001 -0.00004 -1.21930 D15 -0.95871 -0.00032 0.00000 -0.00006 -0.00006 -0.95877 D16 -3.09833 -0.00014 -0.00007 0.00001 -0.00006 -3.09839 D17 -3.09823 0.00012 0.00002 -0.00011 -0.00009 -3.09832 D18 1.04534 0.00030 -0.00005 -0.00003 -0.00009 1.04525 D19 1.15260 0.00003 0.00005 -0.00005 0.00000 1.15260 D20 -0.98701 0.00021 -0.00003 0.00002 0.00000 -0.98702 D21 0.79946 -0.00110 0.00003 0.00004 0.00007 0.79952 D22 0.96083 -0.00024 -0.00007 0.00001 -0.00006 0.96077 D23 3.10891 -0.00034 -0.00009 0.00000 -0.00009 3.10882 D24 -1.15566 -0.00020 -0.00010 0.00004 -0.00006 -1.15572 D25 -1.15564 0.00007 -0.00010 0.00003 -0.00006 -1.15570 D26 0.99244 -0.00003 -0.00012 0.00002 -0.00009 0.99235 D27 3.01105 0.00010 -0.00013 0.00007 -0.00006 3.01099 D28 3.10894 0.00006 -0.00010 0.00000 -0.00010 3.10883 D29 -1.02617 -0.00004 -0.00012 -0.00001 -0.00014 -1.02631 D30 0.99244 0.00009 -0.00013 0.00003 -0.00010 0.99234 D31 1.62465 -0.00003 -0.00003 0.00001 -0.00002 1.62463 D32 -0.21525 0.00070 -0.00018 -0.00001 -0.00019 -0.21544 D33 -2.96633 -0.00036 0.00010 0.00003 0.00013 -2.96621 D34 -1.21925 -0.00059 0.00007 -0.00011 -0.00003 -1.21928 D35 -3.05914 0.00015 -0.00008 -0.00012 -0.00020 -3.05934 D36 0.47296 -0.00092 0.00020 -0.00009 0.00012 0.47307 D37 -1.59350 0.00237 0.00007 0.00001 0.00008 -1.59342 D38 2.84538 -0.00303 0.00004 0.00000 0.00005 2.84543 D39 0.32646 0.00092 0.00017 -0.00022 -0.00005 0.32641 D40 1.25314 0.00293 -0.00005 0.00012 0.00006 1.25320 D41 -0.59117 -0.00246 -0.00008 0.00011 0.00003 -0.59114 D42 -3.11010 0.00148 0.00004 -0.00011 -0.00006 -3.11016 D43 2.23693 0.00451 0.00007 -0.00002 0.00005 2.23698 D44 -1.49914 0.00059 -0.00002 0.00018 0.00016 -1.49898 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000490 0.001800 YES RMS Displacement 0.000094 0.001200 YES Predicted change in Energy=-1.107047D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.411 -DE/DX = 0.0003 ! ! R3 R(1,6) 1.3601 -DE/DX = -0.0007 ! ! R4 R(3,4) 1.0756 -DE/DX = 0.001 ! ! R5 R(3,5) 1.0748 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0699 -DE/DX = -0.0162 ! ! R7 R(3,15) 2.4623 -DE/DX = -0.0047 ! ! R8 R(4,15) 2.634 -DE/DX = -0.0028 ! ! R9 R(6,7) 1.0719 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0744 -DE/DX = 0.0 ! ! R11 R(6,11) 2.2 -DE/DX = 0.0069 ! ! R12 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3601 -DE/DX = -0.0002 ! ! R14 R(9,14) 1.411 -DE/DX = 0.0008 ! ! R15 R(11,12) 1.0744 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0719 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0748 -DE/DX = 0.0022 ! ! R18 R(14,16) 1.0756 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6935 -DE/DX = -0.0004 ! ! A2 A(2,1,6) 118.653 -DE/DX = 0.0005 ! ! A3 A(3,1,6) 121.5059 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.5336 -DE/DX = -0.0014 ! ! A5 A(1,3,5) 118.1436 -DE/DX = -0.0002 ! ! A6 A(1,3,14) 101.4162 -DE/DX = 0.0026 ! ! A7 A(1,3,15) 90.3694 -DE/DX = 0.0013 ! ! A8 A(4,3,5) 113.8305 -DE/DX = 0.0001 ! ! A9 A(4,3,14) 101.5319 -DE/DX = 0.0004 ! ! A10 A(5,3,14) 98.0557 -DE/DX = -0.0006 ! ! A11 A(5,3,15) 123.4434 -DE/DX = 0.0002 ! ! A12 A(1,6,7) 120.5783 -DE/DX = 0.0 ! ! A13 A(1,6,8) 120.637 -DE/DX = 0.0003 ! ! A14 A(1,6,11) 99.4254 -DE/DX = -0.0019 ! ! A15 A(7,6,8) 115.1979 -DE/DX = -0.0001 ! ! A16 A(7,6,11) 91.1107 -DE/DX = -0.0003 ! ! A17 A(8,6,11) 98.1861 -DE/DX = 0.0017 ! ! A18 A(10,9,11) 118.6512 -DE/DX = -0.0002 ! ! A19 A(10,9,14) 117.6914 -DE/DX = -0.0003 ! ! A20 A(11,9,14) 121.5062 -DE/DX = 0.0006 ! ! A21 A(6,11,9) 99.4258 -DE/DX = -0.0034 ! ! A22 A(6,11,12) 98.1752 -DE/DX = 0.0011 ! ! A23 A(6,11,13) 91.1202 -DE/DX = 0.0015 ! ! A24 A(9,11,12) 120.6385 -DE/DX = 0.0005 ! ! A25 A(9,11,13) 120.578 -DE/DX = 0.0001 ! ! A26 A(12,11,13) 115.1972 -DE/DX = -0.0002 ! ! A27 A(3,14,9) 101.4169 -DE/DX = 0.0009 ! ! A28 A(3,14,16) 101.5392 -DE/DX = -0.0017 ! ! A29 A(9,14,15) 118.1449 -DE/DX = -0.0035 ! ! A30 A(9,14,16) 118.5361 -DE/DX = 0.0001 ! ! A31 A(15,14,16) 113.8234 -DE/DX = 0.0008 ! ! A32 A(4,15,14) 71.8699 -DE/DX = -0.0055 ! ! D1 D(2,1,3,4) 18.681 -DE/DX = 0.0021 ! ! D2 D(2,1,3,5) 163.0127 -DE/DX = -0.0004 ! ! D3 D(2,1,3,14) -91.314 -DE/DX = 0.0005 ! ! D4 D(2,1,3,15) -68.05 -DE/DX = 0.0007 ! ! D5 D(6,1,3,4) -178.2048 -DE/DX = 0.0025 ! ! D6 D(6,1,3,5) -33.8731 -DE/DX = 0.0 ! ! D7 D(6,1,3,14) 71.8002 -DE/DX = 0.0009 ! ! D8 D(6,1,3,15) 95.0642 -DE/DX = 0.0011 ! ! D9 D(2,1,6,7) -169.9565 -DE/DX = 0.0003 ! ! D10 D(2,1,6,8) -12.332 -DE/DX = 0.0009 ! ! D11 D(2,1,6,11) 93.0987 -DE/DX = 0.0018 ! ! D12 D(3,1,6,7) 27.0862 -DE/DX = 0.0 ! ! D13 D(3,1,6,8) -175.2894 -DE/DX = 0.0006 ! ! D14 D(3,1,6,11) -69.8587 -DE/DX = 0.0016 ! ! D15 D(1,3,14,9) -54.93 -DE/DX = -0.0003 ! ! D16 D(1,3,14,16) -177.521 -DE/DX = -0.0001 ! ! D17 D(4,3,14,9) -177.5154 -DE/DX = 0.0001 ! ! D18 D(4,3,14,16) 59.8936 -DE/DX = 0.0003 ! ! D19 D(5,3,14,9) 66.0393 -DE/DX = 0.0 ! ! D20 D(5,3,14,16) -56.5518 -DE/DX = 0.0002 ! ! D21 D(14,4,15,3) 45.8056 -DE/DX = -0.0011 ! ! D22 D(1,6,11,9) 55.0517 -DE/DX = -0.0002 ! ! D23 D(1,6,11,12) 178.1274 -DE/DX = -0.0003 ! ! D24 D(1,6,11,13) -66.2147 -DE/DX = -0.0002 ! ! D25 D(7,6,11,9) -66.2131 -DE/DX = 0.0001 ! ! D26 D(7,6,11,12) 56.8627 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) 172.5206 -DE/DX = 0.0001 ! ! D28 D(8,6,11,9) 178.1289 -DE/DX = 0.0001 ! ! D29 D(8,6,11,12) -58.7954 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 56.8625 -DE/DX = 0.0001 ! ! D31 D(10,9,11,6) 93.0855 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -12.3328 -DE/DX = 0.0007 ! ! D33 D(10,9,11,13) -169.9583 -DE/DX = -0.0004 ! ! D34 D(14,9,11,6) -69.8577 -DE/DX = -0.0006 ! ! D35 D(14,9,11,12) -175.276 -DE/DX = 0.0001 ! ! D36 D(14,9,11,13) 27.0986 -DE/DX = -0.0009 ! ! D37 D(10,9,14,3) -91.3008 -DE/DX = 0.0024 ! ! D38 D(10,9,14,15) 163.0282 -DE/DX = -0.003 ! ! D39 D(10,9,14,16) 18.7046 -DE/DX = 0.0009 ! ! D40 D(11,9,14,3) 71.7994 -DE/DX = 0.0029 ! ! D41 D(11,9,14,15) -33.8717 -DE/DX = -0.0025 ! ! D42 D(11,9,14,16) -178.1953 -DE/DX = 0.0015 ! ! D43 D(9,14,15,4) 128.1669 -DE/DX = 0.0045 ! ! D44 D(16,14,15,4) -85.8943 -DE/DX = 0.0006 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.700893 0.798532 0.367249 2 1 0 2.714863 0.801795 1.443057 3 6 0 2.527307 2.034978 -0.290067 4 1 0 2.719414 2.939953 0.258589 5 1 0 2.784615 2.095824 -1.331865 6 6 0 2.509870 -0.382894 -0.278900 7 1 0 2.648609 -0.453021 -1.339488 8 1 0 2.572118 -1.314207 0.253118 9 6 0 0.213394 0.887885 -1.162707 10 1 0 0.200189 0.901026 -2.238447 11 6 0 0.325096 -0.308987 -0.526486 12 1 0 0.201279 -1.229635 -1.066251 13 1 0 0.181519 -0.378578 0.533492 14 6 0 0.468816 2.104493 -0.495166 15 1 0 0.215898 2.173683 0.547163 16 1 0 0.337442 3.024849 -1.036137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075903 0.000000 3 C 1.411027 2.135331 0.000000 4 H 2.144256 2.444321 1.075596 0.000000 5 H 2.139384 3.062608 1.074826 1.801762 0.000000 6 C 1.360060 2.100153 2.417961 3.372553 2.707076 7 H 2.117090 3.053115 2.702987 3.751151 2.552482 8 H 2.119735 2.431830 3.393244 4.256713 3.766382 9 C 2.921711 3.613137 2.726081 3.537118 2.845858 10 H 3.612987 4.459473 3.239985 4.091320 2.988091 11 C 2.769435 3.289973 3.224872 4.111534 3.532844 12 H 3.523698 4.091630 4.082960 5.047937 4.219343 13 H 2.785762 2.939119 3.465000 4.186781 4.047015 14 C 2.726071 3.240133 2.069851 2.516214 2.462329 15 H 2.845806 2.988232 2.462277 2.634016 3.183570 16 H 3.537213 4.091516 2.516341 2.712437 2.634236 6 7 8 9 10 6 C 0.000000 7 H 1.071921 0.000000 8 H 1.074366 1.812150 0.000000 9 C 2.769439 2.785597 3.523826 0.000000 10 H 3.289817 2.938763 4.091601 1.075901 0.000000 11 C 2.200000 2.465854 2.582123 1.360057 2.100129 12 H 2.581953 2.582095 2.714546 2.119750 2.431823 13 H 2.466013 3.098408 2.582436 2.117082 3.053094 14 C 3.224867 3.464861 4.083053 1.411023 2.135303 15 H 3.532813 4.046865 4.219433 2.139378 3.062601 16 H 4.111637 4.186776 5.048105 2.144300 2.444383 11 12 13 14 15 11 C 0.000000 12 H 1.074369 0.000000 13 H 1.071920 1.812144 0.000000 14 C 2.417958 3.393247 2.703021 0.000000 15 H 2.707082 3.766416 2.552529 1.074805 0.000000 16 H 3.372589 4.256769 3.751182 1.075622 1.801693 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.430822 0.012513 -0.294681 2 1 0 1.810734 0.004278 -1.301243 3 6 0 1.003013 -1.214687 0.254826 4 1 0 1.340923 -2.127859 -0.202165 5 1 0 0.887456 -1.279720 1.321442 6 6 0 1.069750 1.202352 0.256385 7 1 0 0.840688 1.272253 1.301210 8 1 0 1.340219 2.128832 -0.215572 9 6 0 -1.430832 0.012639 0.294671 10 1 0 -1.810540 0.004452 1.301308 11 6 0 -1.069654 1.202439 -0.256401 12 1 0 -1.339860 2.128961 0.215634 13 1 0 -0.840762 1.272342 -1.301261 14 6 0 -1.003117 -1.214603 -0.254807 15 1 0 -0.887520 -1.279679 -1.321394 16 1 0 -1.341222 -2.127787 0.202077 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5668992 3.7898452 2.3775699 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17416 -11.17367 -11.16567 -11.16496 -11.15227 Alpha occ. eigenvalues -- -11.15226 -1.09279 -1.03699 -0.94521 -0.87646 Alpha occ. eigenvalues -- -0.76004 -0.74717 -0.65343 -0.63471 -0.60398 Alpha occ. eigenvalues -- -0.57647 -0.52927 -0.51245 -0.50162 -0.49915 Alpha occ. eigenvalues -- -0.47929 -0.31626 -0.29732 Alpha virt. eigenvalues -- 0.16193 0.17685 0.28147 0.28811 0.31187 Alpha virt. eigenvalues -- 0.32628 0.32830 0.33040 0.37725 0.38085 Alpha virt. eigenvalues -- 0.38631 0.38788 0.41660 0.53401 0.53854 Alpha virt. eigenvalues -- 0.58003 0.58280 0.87640 0.87715 0.89345 Alpha virt. eigenvalues -- 0.93521 0.97978 0.99231 1.06559 1.06905 Alpha virt. eigenvalues -- 1.07111 1.08474 1.12887 1.13145 1.19026 Alpha virt. eigenvalues -- 1.24991 1.29390 1.30125 1.32002 1.33720 Alpha virt. eigenvalues -- 1.34651 1.38223 1.40421 1.41383 1.43528 Alpha virt. eigenvalues -- 1.46068 1.50025 1.60990 1.65118 1.65389 Alpha virt. eigenvalues -- 1.76354 1.89829 1.98035 2.25917 2.26934 Alpha virt. eigenvalues -- 2.69364 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.284614 0.406390 0.396902 -0.044306 -0.050494 0.480189 2 H 0.406390 0.465346 -0.040117 -0.002211 0.002176 -0.042428 3 C 0.396902 -0.040117 5.322441 0.387013 0.393489 -0.107473 4 H -0.044306 -0.002211 0.387013 0.476353 -0.024051 0.003255 5 H -0.050494 0.002176 0.393489 -0.024051 0.477379 0.000803 6 C 0.480189 -0.042428 -0.107473 0.003255 0.000803 5.326456 7 H -0.051708 0.002249 0.000204 -0.000020 0.001809 0.400364 8 H -0.046946 -0.002228 0.003060 -0.000059 -0.000024 0.390707 9 C -0.040899 0.000021 -0.047310 0.000823 -0.003690 -0.037962 10 H 0.000021 0.000004 0.000358 -0.000012 0.000282 0.000010 11 C -0.037959 0.000009 -0.016475 0.000157 0.000367 0.036022 12 H 0.000596 -0.000009 0.000112 0.000000 -0.000006 -0.004648 13 H -0.005198 0.000327 0.000357 -0.000008 0.000001 -0.012703 14 C -0.047307 0.000359 0.158039 -0.011395 -0.016855 -0.016472 15 H -0.003689 0.000282 -0.016858 -0.000263 0.000711 0.000367 16 H 0.000823 -0.000012 -0.011393 -0.000013 -0.000263 0.000157 7 8 9 10 11 12 1 C -0.051708 -0.046946 -0.040899 0.000021 -0.037959 0.000596 2 H 0.002249 -0.002228 0.000021 0.000004 0.000009 -0.000009 3 C 0.000204 0.003060 -0.047310 0.000358 -0.016475 0.000112 4 H -0.000020 -0.000059 0.000823 -0.000012 0.000157 0.000000 5 H 0.001809 -0.000024 -0.003690 0.000282 0.000367 -0.000006 6 C 0.400364 0.390707 -0.037962 0.000010 0.036022 -0.004648 7 H 0.465751 -0.023582 -0.005201 0.000327 -0.012712 -0.000400 8 H -0.023582 0.468427 0.000596 -0.000009 -0.004645 -0.000157 9 C -0.005201 0.000596 5.284595 0.406391 0.480201 -0.046945 10 H 0.000327 -0.000009 0.406391 0.465370 -0.042434 -0.002228 11 C -0.012712 -0.004645 0.480201 -0.042434 5.326464 0.390705 12 H -0.000400 -0.000157 -0.046945 -0.002228 0.390705 0.468430 13 H 0.000636 -0.000399 -0.051707 0.002249 0.400359 -0.023583 14 C 0.000357 0.000112 0.396911 -0.040124 -0.107476 0.003061 15 H 0.000001 -0.000006 -0.050492 0.002176 0.000803 -0.000024 16 H -0.000008 0.000000 -0.044299 -0.002211 0.003255 -0.000059 13 14 15 16 1 C -0.005198 -0.047307 -0.003689 0.000823 2 H 0.000327 0.000359 0.000282 -0.000012 3 C 0.000357 0.158039 -0.016858 -0.011393 4 H -0.000008 -0.011395 -0.000263 -0.000013 5 H 0.000001 -0.016855 0.000711 -0.000263 6 C -0.012703 -0.016472 0.000367 0.000157 7 H 0.000636 0.000357 0.000001 -0.000008 8 H -0.000399 0.000112 -0.000006 0.000000 9 C -0.051707 0.396911 -0.050492 -0.044299 10 H 0.002249 -0.040124 0.002176 -0.002211 11 C 0.400359 -0.107476 0.000803 0.003255 12 H -0.023583 0.003061 -0.000024 -0.000059 13 H 0.465752 0.000202 0.001810 -0.000020 14 C 0.000202 5.322430 0.393482 0.387011 15 H 0.001810 0.393482 0.477394 -0.024060 16 H -0.000020 0.387011 -0.024060 0.476367 Mulliken charges: 1 1 C -0.241029 2 H 0.209843 3 C -0.422349 4 H 0.214737 5 H 0.218367 6 C -0.416644 7 H 0.221931 8 H 0.215153 9 C -0.241032 10 H 0.209832 11 C -0.416643 12 H 0.215156 13 H 0.221925 14 C -0.422335 15 H 0.218365 16 H 0.214725 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031186 3 C 0.010754 6 C 0.020439 9 C -0.031200 11 C 0.020438 14 C 0.010755 Electronic spatial extent (au): = 586.0092 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0401 Z= 0.0000 Tot= 0.0401 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0715 YY= -35.6893 ZZ= -36.7427 XY= 0.0007 XZ= -1.9871 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2370 YY= 3.1452 ZZ= 2.0918 XY= 0.0007 XZ= -1.9871 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0027 YYY= 1.2276 ZZZ= 0.0002 XYY= 0.0002 XXY= -1.0465 XXZ= -0.0014 XZZ= 0.0001 YZZ= 0.1313 YYZ= -0.0003 XYZ= -0.2422 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -428.0135 YYYY= -308.7839 ZZZZ= -86.9166 XXXY= 0.0061 XXXZ= -13.6731 YYYX= 0.0036 YYYZ= 0.0027 ZZZX= -2.7321 ZZZY= 0.0000 XXYY= -114.7747 XXZZ= -76.8715 YYZZ= -68.9250 XXYZ= -0.0001 YYXZ= -4.1037 ZZXY= -0.0009 N-N= 2.290707011476D+02 E-N=-9.964409992148D+02 KE= 2.311509349443D+02 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RHF|3-21G|C6H10|JO1213|07-Dec-2015 |0||# opt=modredundant hf/3-21g geom=connectivity integral=grid=ultraf ine||Title Card Required||0,1|C,2.7008926145,0.7985316219,0.3672492718 |H,2.7148626721,0.8017945424,1.443057005|C,2.5273068088,2.0349784602,- 0.2900672174|H,2.7194144031,2.9399526727,0.2585887812|H,2.784615081,2. 0958238579,-1.3318648024|C,2.5098696231,-0.3828937854,-0.2788998458|H, 2.6486094899,-0.4530207892,-1.3394883514|H,2.5721180683,-1.31420724,0. 2531176953|C,0.2133943026,0.8878848276,-1.1627069346|H,0.2001894724,0. 901026469,-2.2384467646|C,0.3250955633,-0.3089865129,-0.5264863394|H,0 .2012793084,-1.2296350013,-1.0662507137|H,0.1815185919,-0.3785781595,0 .5334921633|C,0.4688157743,2.1044932893,-0.4951659647|H,0.2158976449,2 .1736825931,0.5471633715|H,0.3374422513,3.0248491241,-1.0361366541||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-231.6199241|RMSD=5.610e-009|RMSF= 5.852e-003|Dipole=-0.0004331,-0.0157859,-0.0000149|Quadrupole=-4.19966 05,2.3309435,1.868717,0.2203064,-0.6127669,0.0225517|PG=C01 [X(C6H10)] ||@ NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE. -- ENRICO FERMI (?) Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 17:47:03 2015.