Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4468. 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 18-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and B oat\chair_ts_opt_freeze_c.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(modredundant,noeigen) hf/3-21g geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.54085 -0.35341 -0.15466 C -0.57023 0.47923 -0.13676 H 1.53676 0.04365 -0.16952 H 0.43379 -1.42198 -0.15411 H -0.40209 1.54152 -0.13774 C -1.88379 0.0307 -0.11635 H -2.70862 0.71569 -0.10199 H -2.11181 -1.01878 -0.11401 C 0.54161 -0.9902 1.70973 C -0.7393 -1.52311 1.76818 H 1.41006 -1.61869 1.73199 H 0.69917 0.06982 1.64033 H -0.83613 -2.59208 1.83643 C -1.90317 -0.76694 1.74299 H -2.87046 -1.22729 1.78975 H -1.86755 0.30431 1.67537 Add virtual bond connecting atoms C9 and C1 Dist= 3.72D+00. Add virtual bond connecting atoms C9 and H4 Dist= 3.62D+00. Add virtual bond connecting atoms H12 and C1 Dist= 3.50D+00. Add virtual bond connecting atoms C14 and H8 Dist= 3.56D+00. Add virtual bond connecting atoms H16 and C6 Dist= 3.43D+00. The following ModRedundant input section has been read: B 6 14 F B 1 9 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3886 estimate D2E/DX2 ! ! R2 R(1,3) 1.0722 estimate D2E/DX2 ! ! R3 R(1,4) 1.0739 estimate D2E/DX2 ! ! R4 R(1,9) 1.9701 Frozen ! ! R5 R(1,12) 1.851 estimate D2E/DX2 ! ! R6 R(2,5) 1.0755 estimate D2E/DX2 ! ! R7 R(2,6) 1.3882 estimate D2E/DX2 ! ! R8 R(4,9) 1.9162 estimate D2E/DX2 ! ! R9 R(6,7) 1.0723 estimate D2E/DX2 ! ! R10 R(6,8) 1.074 estimate D2E/DX2 ! ! R11 R(6,14) 2.0233 Frozen ! ! R12 R(6,16) 1.8126 estimate D2E/DX2 ! ! R13 R(8,14) 1.8856 estimate D2E/DX2 ! ! R14 R(9,10) 1.3886 estimate D2E/DX2 ! ! R15 R(9,11) 1.0722 estimate D2E/DX2 ! ! R16 R(9,12) 1.0739 estimate D2E/DX2 ! ! R17 R(10,13) 1.0755 estimate D2E/DX2 ! ! R18 R(10,14) 1.3882 estimate D2E/DX2 ! ! R19 R(14,15) 1.0723 estimate D2E/DX2 ! ! R20 R(14,16) 1.074 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.4207 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.123 estimate D2E/DX2 ! ! A3 A(2,1,9) 100.4816 estimate D2E/DX2 ! ! A4 A(2,1,12) 85.3437 estimate D2E/DX2 ! ! A5 A(3,1,4) 117.4564 estimate D2E/DX2 ! ! A6 A(3,1,9) 97.6112 estimate D2E/DX2 ! ! A7 A(3,1,12) 81.3339 estimate D2E/DX2 ! ! A8 A(4,1,12) 103.6237 estimate D2E/DX2 ! ! A9 A(1,2,5) 117.8502 estimate D2E/DX2 ! ! A10 A(1,2,6) 124.3046 estimate D2E/DX2 ! ! A11 A(5,2,6) 117.8451 estimate D2E/DX2 ! ! A12 A(2,6,7) 121.4452 estimate D2E/DX2 ! ! A13 A(2,6,8) 121.1097 estimate D2E/DX2 ! ! A14 A(2,6,16) 87.5518 estimate D2E/DX2 ! ! A15 A(7,6,8) 117.4451 estimate D2E/DX2 ! ! A16 A(7,6,16) 84.101 estimate D2E/DX2 ! ! A17 A(8,6,16) 98.4679 estimate D2E/DX2 ! ! A18 A(6,8,14) 81.2652 estimate D2E/DX2 ! ! A19 A(1,9,10) 99.4117 estimate D2E/DX2 ! ! A20 A(1,9,11) 102.0878 estimate D2E/DX2 ! ! A21 A(4,9,10) 84.4085 estimate D2E/DX2 ! ! A22 A(4,9,11) 86.1981 estimate D2E/DX2 ! ! A23 A(4,9,12) 99.6607 estimate D2E/DX2 ! ! A24 A(10,9,11) 121.4207 estimate D2E/DX2 ! ! A25 A(10,9,12) 121.123 estimate D2E/DX2 ! ! A26 A(11,9,12) 117.4564 estimate D2E/DX2 ! ! A27 A(9,10,13) 117.8502 estimate D2E/DX2 ! ! A28 A(9,10,14) 124.3046 estimate D2E/DX2 ! ! A29 A(13,10,14) 117.8451 estimate D2E/DX2 ! ! A30 A(8,14,10) 92.1712 estimate D2E/DX2 ! ! A31 A(8,14,15) 83.4421 estimate D2E/DX2 ! ! A32 A(8,14,16) 94.2944 estimate D2E/DX2 ! ! A33 A(10,14,15) 121.4452 estimate D2E/DX2 ! ! A34 A(10,14,16) 121.1097 estimate D2E/DX2 ! ! A35 A(15,14,16) 117.4451 estimate D2E/DX2 ! ! A36 A(6,16,14) 84.9156 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -0.0292 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -179.9633 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 179.9694 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 0.0353 estimate D2E/DX2 ! ! D5 D(9,1,2,5) 105.6864 estimate D2E/DX2 ! ! D6 D(9,1,2,6) -74.2476 estimate D2E/DX2 ! ! D7 D(12,1,2,5) 76.8557 estimate D2E/DX2 ! ! D8 D(12,1,2,6) -103.0783 estimate D2E/DX2 ! ! D9 D(2,1,9,10) 56.2971 estimate D2E/DX2 ! ! D10 D(2,1,9,11) -178.5394 estimate D2E/DX2 ! ! D11 D(3,1,9,10) -179.6749 estimate D2E/DX2 ! ! D12 D(3,1,9,11) -54.5114 estimate D2E/DX2 ! ! D13 D(1,2,6,7) 179.9355 estimate D2E/DX2 ! ! D14 D(1,2,6,8) -0.0428 estimate D2E/DX2 ! ! D15 D(1,2,6,16) 98.3724 estimate D2E/DX2 ! ! D16 D(5,2,6,7) 0.0014 estimate D2E/DX2 ! ! D17 D(5,2,6,8) -179.9769 estimate D2E/DX2 ! ! D18 D(5,2,6,16) -81.5616 estimate D2E/DX2 ! ! D19 D(2,6,8,14) 86.2795 estimate D2E/DX2 ! ! D20 D(7,6,8,14) -93.6996 estimate D2E/DX2 ! ! D21 D(16,6,8,14) -5.9787 estimate D2E/DX2 ! ! D22 D(2,6,16,14) -110.6417 estimate D2E/DX2 ! ! D23 D(7,6,16,14) 127.3963 estimate D2E/DX2 ! ! D24 D(8,6,16,14) 10.455 estimate D2E/DX2 ! ! D25 D(6,8,14,10) -111.3814 estimate D2E/DX2 ! ! D26 D(6,8,14,15) 127.21 estimate D2E/DX2 ! ! D27 D(6,8,14,16) 10.0416 estimate D2E/DX2 ! ! D28 D(1,9,10,13) 110.4584 estimate D2E/DX2 ! ! D29 D(1,9,10,14) -69.4757 estimate D2E/DX2 ! ! D30 D(4,9,10,13) 82.0456 estimate D2E/DX2 ! ! D31 D(4,9,10,14) -97.8884 estimate D2E/DX2 ! ! D32 D(11,9,10,13) -0.0292 estimate D2E/DX2 ! ! D33 D(11,9,10,14) -179.9633 estimate D2E/DX2 ! ! D34 D(12,9,10,13) 179.9694 estimate D2E/DX2 ! ! D35 D(12,9,10,14) 0.0353 estimate D2E/DX2 ! ! D36 D(9,10,14,8) 96.2957 estimate D2E/DX2 ! ! D37 D(9,10,14,15) 179.9355 estimate D2E/DX2 ! ! D38 D(9,10,14,16) -0.0428 estimate D2E/DX2 ! ! D39 D(13,10,14,8) -83.6383 estimate D2E/DX2 ! ! D40 D(13,10,14,15) 0.0014 estimate D2E/DX2 ! ! D41 D(13,10,14,16) -179.9769 estimate D2E/DX2 ! ! D42 D(8,14,16,6) -5.8842 estimate D2E/DX2 ! ! D43 D(10,14,16,6) 89.2617 estimate D2E/DX2 ! ! D44 D(15,14,16,6) -90.7175 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.540852 -0.353415 -0.154663 2 6 0 -0.570234 0.479234 -0.136756 3 1 0 1.536756 0.043651 -0.169521 4 1 0 0.433788 -1.421979 -0.154114 5 1 0 -0.402091 1.541523 -0.137741 6 6 0 -1.883785 0.030704 -0.116346 7 1 0 -2.708620 0.715688 -0.101986 8 1 0 -2.111807 -1.018778 -0.114006 9 6 0 0.541606 -0.990204 1.709727 10 6 0 -0.739304 -1.523111 1.768177 11 1 0 1.410060 -1.618693 1.731989 12 1 0 0.699166 0.069821 1.640331 13 1 0 -0.836128 -2.592082 1.836432 14 6 0 -1.903170 -0.766941 1.742990 15 1 0 -2.870462 -1.227288 1.789752 16 1 0 -1.867548 0.304306 1.675369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388574 0.000000 3 H 1.072243 2.151793 0.000000 4 H 1.073915 2.150110 1.834352 0.000000 5 H 2.116652 1.075514 2.450256 3.079173 0.000000 6 C 2.455175 1.388169 3.420979 2.735482 2.116235 7 H 3.421231 2.151700 4.298768 3.800929 2.450175 8 H 2.735135 2.149652 3.800506 2.577641 3.078771 9 C 1.970140 2.608627 2.364477 1.916236 3.273124 10 C 2.589267 2.768888 3.374887 2.254235 3.624668 11 H 2.432264 3.437305 2.528869 2.132883 4.094721 12 H 1.850999 2.221944 1.994444 2.348601 2.557384 13 H 3.297296 3.660211 4.074495 2.635166 4.601351 14 C 3.121752 2.619755 4.018438 3.080495 3.334575 15 H 4.022620 3.451768 4.987746 3.838566 4.180239 16 H 3.095482 2.235491 3.880831 3.409284 2.639249 6 7 8 9 10 6 C 0.000000 7 H 1.072269 0.000000 8 H 1.073970 1.834312 0.000000 9 C 3.203017 4.093451 3.219848 0.000000 10 C 2.697333 3.519650 2.383428 1.388574 0.000000 11 H 4.121440 5.077038 4.021336 1.072244 2.151793 12 H 3.123953 3.881471 3.487738 1.073915 2.150110 13 H 3.433647 4.266735 2.811912 2.116652 1.075514 14 C 2.023300 2.500175 1.885573 2.455175 1.388169 15 H 2.487828 2.716620 2.059934 3.421231 2.151700 16 H 1.812557 2.008887 2.238767 2.735135 2.149652 11 12 13 14 15 11 H 0.000000 12 H 1.834352 0.000000 13 H 2.450256 3.079173 0.000000 14 C 3.420979 2.735482 2.116235 0.000000 15 H 4.298768 3.800929 2.450175 1.072269 0.000000 16 H 3.800506 2.577641 3.078771 1.073970 1.834312 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 0.540099 -1.414017 0.341275 2 6 0 -0.711723 -1.158637 -0.202654 3 1 0 1.178800 -2.176312 -0.059567 4 1 0 0.905116 -0.853482 1.181428 5 1 0 -1.024421 -1.751292 -1.043910 6 6 0 -1.585632 -0.187780 0.267165 7 1 0 -2.542813 -0.028707 -0.189192 8 1 0 -1.326675 0.433883 1.103759 9 6 0 1.544740 0.144651 -0.324085 10 6 0 0.748156 1.162096 0.184241 11 1 0 2.528034 -0.040858 0.061175 12 1 0 1.197412 -0.487215 -1.119950 13 1 0 1.148376 1.762807 0.981550 14 6 0 -0.531349 1.454080 -0.268116 15 1 0 -1.107357 2.251248 0.159082 16 1 0 -0.982218 0.887562 -1.061328 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6281832 4.3023927 2.5012867 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 235.4696964594 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= 9.93D-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=4724766. 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) = -231.502465773 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 1.9998 ********************************************************************** 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 -- -11.17447 -11.17173 -11.16904 -11.16678 -11.15643 Alpha occ. eigenvalues -- -11.15578 -1.12556 -1.02741 -0.99459 -0.86274 Alpha occ. eigenvalues -- -0.79416 -0.74281 -0.67194 -0.64422 -0.62832 Alpha occ. eigenvalues -- -0.59201 -0.55435 -0.52959 -0.52196 -0.51005 Alpha occ. eigenvalues -- -0.43984 -0.29710 -0.27697 Alpha virt. eigenvalues -- 0.14745 0.17027 0.27387 0.28374 0.29122 Alpha virt. eigenvalues -- 0.31335 0.31922 0.36418 0.36980 0.37606 Alpha virt. eigenvalues -- 0.38020 0.40064 0.41651 0.53496 0.54041 Alpha virt. eigenvalues -- 0.57730 0.58904 0.86278 0.90271 0.91157 Alpha virt. eigenvalues -- 0.93705 0.98075 1.00931 1.04111 1.06326 Alpha virt. eigenvalues -- 1.06812 1.06968 1.18064 1.20453 1.20991 Alpha virt. eigenvalues -- 1.24942 1.26886 1.29738 1.32852 1.33038 Alpha virt. eigenvalues -- 1.37477 1.37755 1.39308 1.42995 1.44158 Alpha virt. eigenvalues -- 1.47089 1.54553 1.69449 1.70019 1.70646 Alpha virt. eigenvalues -- 1.71302 1.98495 2.04716 2.15366 2.36135 Alpha virt. eigenvalues -- 2.38880 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.540374 0.415173 0.394012 0.408987 -0.039672 -0.095725 2 C 0.415173 5.402460 -0.045562 -0.045756 0.407356 0.449244 3 H 0.394012 -0.045562 0.451878 -0.017731 -0.001255 0.002388 4 H 0.408987 -0.045756 -0.017731 0.443322 0.001708 0.002139 5 H -0.039672 0.407356 -0.001255 0.001708 0.446079 -0.038495 6 C -0.095725 0.449244 0.002388 0.002139 -0.038495 5.514923 7 H 0.002289 -0.045992 -0.000039 -0.000024 -0.001266 0.393393 8 H 0.002585 -0.045337 -0.000039 0.001047 0.001657 0.408969 9 C 0.019486 -0.073397 -0.013973 -0.049408 0.000281 -0.010361 10 C -0.073312 -0.040617 0.002717 -0.024537 0.000082 -0.054673 11 H -0.009077 0.002496 -0.000595 -0.002507 -0.000022 0.000103 12 H -0.056932 -0.028536 -0.003996 0.003352 0.001074 0.000849 13 H 0.000271 -0.000068 -0.000029 0.000851 0.000001 0.000268 14 C -0.013286 -0.071692 0.000176 0.001067 0.000429 -0.022780 15 H 0.000135 0.002353 0.000000 -0.000005 -0.000022 -0.007007 16 H 0.000903 -0.029991 -0.000021 0.000089 0.000620 -0.050553 7 8 9 10 11 12 1 C 0.002289 0.002585 0.019486 -0.073312 -0.009077 -0.056932 2 C -0.045992 -0.045337 -0.073397 -0.040617 0.002496 -0.028536 3 H -0.000039 -0.000039 -0.013973 0.002717 -0.000595 -0.003996 4 H -0.000024 0.001047 -0.049408 -0.024537 -0.002507 0.003352 5 H -0.001266 0.001657 0.000281 0.000082 -0.000022 0.001074 6 C 0.393393 0.408969 -0.010361 -0.054673 0.000103 0.000849 7 H 0.451032 -0.018451 0.000065 0.001943 0.000000 -0.000003 8 H -0.018451 0.434536 0.000687 -0.019228 -0.000006 0.000056 9 C 0.000065 0.000687 5.525209 0.412380 0.393770 0.413603 10 C 0.001943 -0.019228 0.412380 5.367918 -0.045777 -0.046119 11 H 0.000000 -0.000006 0.393770 -0.045777 0.452065 -0.018933 12 H -0.000003 0.000056 0.413603 -0.046119 -0.018933 0.452920 13 H -0.000016 0.000444 -0.039542 0.407724 -0.001371 0.001713 14 C -0.008468 -0.041266 -0.094281 0.449977 0.002342 0.002303 15 H -0.000174 -0.003210 0.002299 -0.045578 -0.000037 -0.000030 16 H -0.003541 -0.000976 0.002809 -0.046511 -0.000037 0.001077 13 14 15 16 1 C 0.000271 -0.013286 0.000135 0.000903 2 C -0.000068 -0.071692 0.002353 -0.029991 3 H -0.000029 0.000176 0.000000 -0.000021 4 H 0.000851 0.001067 -0.000005 0.000089 5 H 0.000001 0.000429 -0.000022 0.000620 6 C 0.000268 -0.022780 -0.007007 -0.050553 7 H -0.000016 -0.008468 -0.000174 -0.003541 8 H 0.000444 -0.041266 -0.003210 -0.000976 9 C -0.039542 -0.094281 0.002299 0.002809 10 C 0.407724 0.449977 -0.045578 -0.046511 11 H -0.001371 0.002342 -0.000037 -0.000037 12 H 0.001713 0.002303 -0.000030 0.001077 13 H 0.446664 -0.038119 -0.001398 0.001684 14 C -0.038119 5.515824 0.393181 0.416049 15 H -0.001398 0.393181 0.455235 -0.019508 16 H 0.001684 0.416049 -0.019508 0.447986 Mulliken charges: 1 1 C -0.496209 2 C -0.252135 3 H 0.232069 4 H 0.277407 5 H 0.221444 6 C -0.492682 7 H 0.229249 8 H 0.278532 9 C -0.489628 10 C -0.246389 11 H 0.227585 12 H 0.277602 13 H 0.220922 14 C -0.491455 15 H 0.223767 16 H 0.279921 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013266 2 C -0.030692 6 C 0.015099 9 C 0.015560 10 C -0.025467 14 C 0.012233 Electronic spatial extent (au): = 556.2029 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0390 Y= -0.0462 Z= 0.0884 Tot= 0.1071 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1438 YY= -41.8239 ZZ= -40.3135 XY= -4.2122 XZ= 3.1426 YZ= 5.2455 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6166 YY= -2.0635 ZZ= -0.5531 XY= -4.2122 XZ= 3.1426 YZ= 5.2455 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0969 YYY= 0.2601 ZZZ= 0.4439 XYY= 0.6419 XXY= 0.3769 XXZ= 0.0907 XZZ= -0.4507 YZZ= -0.2741 YYZ= 0.1412 XYZ= -0.0111 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -327.6579 YYYY= -346.6644 ZZZZ= -85.5769 XXXY= -13.9817 XXXZ= 16.1413 YYYX= -16.0353 YYYZ= 23.0889 ZZZX= 6.0543 ZZZY= 10.1021 XXYY= -113.7623 XXZZ= -74.4888 YYZZ= -73.5592 XXYZ= 7.6714 YYXZ= 2.7398 ZZXY= -1.4334 N-N= 2.354696964594D+02 E-N=-1.009068549060D+03 KE= 2.315399060565D+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 -0.009713206 -0.020677114 -0.001303596 2 6 -0.014188720 0.004354018 -0.060876730 3 1 -0.000773200 0.000374406 -0.010393387 4 1 0.005029042 0.008966924 -0.050932482 5 1 0.000055218 0.000782171 0.002412977 6 6 0.024962790 -0.011014260 -0.020746687 7 1 0.000535924 0.000337472 -0.002217947 8 1 -0.003714043 0.010662004 -0.045493576 9 6 -0.006220520 0.021629773 0.000167915 10 6 -0.015906505 0.002865835 0.050658288 11 1 -0.000405865 -0.000022868 0.004866457 12 1 0.005733115 -0.009032569 0.057308926 13 1 -0.000154710 -0.000752946 -0.002535146 14 6 0.020306960 0.002583811 0.021211600 15 1 0.000608001 -0.000704620 0.003281222 16 1 -0.006154280 -0.010352038 0.054592165 ------------------------------------------------------------------- Cartesian Forces: Max 0.060876730 RMS 0.021120610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040667497 RMS 0.010164594 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 --- 0.02118 0.02242 0.02242 0.02815 0.03127 Eigenvalues --- 0.03779 0.04041 0.05029 0.05472 0.05711 Eigenvalues --- 0.06605 0.07144 0.07867 0.08069 0.08755 Eigenvalues --- 0.09102 0.09784 0.10957 0.11820 0.12317 Eigenvalues --- 0.14958 0.15364 0.15762 0.16000 0.16000 Eigenvalues --- 0.18468 0.31064 0.31801 0.32608 0.33965 Eigenvalues --- 0.36542 0.36542 0.36945 0.36945 0.36948 Eigenvalues --- 0.36948 0.40714 0.44695 0.47598 0.47608 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.94193341D-02 EMin= 2.11843164D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.579 Iteration 1 RMS(Cart)= 0.02794247 RMS(Int)= 0.00109628 Iteration 2 RMS(Cart)= 0.00072418 RMS(Int)= 0.00065568 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00065568 Iteration 1 RMS(Cart)= 0.00008413 RMS(Int)= 0.00008426 Iteration 2 RMS(Cart)= 0.00004026 RMS(Int)= 0.00009417 Iteration 3 RMS(Cart)= 0.00001931 RMS(Int)= 0.00010475 Iteration 4 RMS(Cart)= 0.00000930 RMS(Int)= 0.00011079 Iteration 5 RMS(Cart)= 0.00000450 RMS(Int)= 0.00011389 Iteration 6 RMS(Cart)= 0.00000219 RMS(Int)= 0.00011543 Iteration 7 RMS(Cart)= 0.00000108 RMS(Int)= 0.00011618 Iteration 8 RMS(Cart)= 0.00000054 RMS(Int)= 0.00011655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62402 -0.00249 0.00000 -0.00272 -0.00269 2.62133 R2 2.02625 -0.00044 0.00000 -0.00059 -0.00059 2.02566 R3 2.02940 -0.01634 0.00000 -0.02788 -0.02761 2.00179 R4 3.72303 0.01880 0.00000 0.00000 0.00000 3.72303 R5 3.49788 0.03994 0.00000 0.15755 0.15615 3.65403 R6 2.03243 0.00078 0.00000 0.00106 0.00106 2.03349 R7 2.62326 -0.01678 0.00000 -0.01944 -0.01940 2.60386 R8 3.62116 0.03499 0.00000 0.14077 0.13983 3.76099 R9 2.02629 -0.00023 0.00000 -0.00031 -0.00031 2.02599 R10 2.02951 -0.01300 0.00000 -0.02924 -0.02953 1.99998 R11 3.82348 0.02382 0.00000 0.00000 0.00000 3.82349 R12 3.42524 0.04067 0.00000 0.11293 0.11234 3.53758 R13 3.56322 0.03451 0.00000 0.09362 0.09305 3.65627 R14 2.62402 0.00143 0.00000 0.00288 0.00283 2.62685 R15 2.02625 -0.00021 0.00000 -0.00029 -0.00029 2.02596 R16 2.02940 -0.01524 0.00000 -0.02769 -0.02727 2.00214 R17 2.03243 0.00060 0.00000 0.00082 0.00082 2.03325 R18 2.62326 -0.01784 0.00000 -0.01910 -0.01913 2.60413 R19 2.02629 -0.00010 0.00000 -0.00014 -0.00014 2.02616 R20 2.02951 -0.01489 0.00000 -0.03442 -0.03467 1.99484 A1 2.11919 -0.00192 0.00000 -0.00714 -0.00816 2.11103 A2 2.11399 0.00536 0.00000 0.01434 0.01206 2.12606 A3 1.75373 0.00066 0.00000 0.00782 0.00741 1.76115 A4 1.48953 0.00728 0.00000 0.02067 0.02072 1.51025 A5 2.05000 -0.00344 0.00000 -0.00720 -0.00963 2.04037 A6 1.70364 0.00411 0.00000 0.01878 0.01867 1.72230 A7 1.41954 0.00488 0.00000 0.01849 0.01874 1.43828 A8 1.80857 0.00269 0.00000 0.05764 0.05740 1.86598 A9 2.05687 0.00297 0.00000 0.00779 0.00757 2.06445 A10 2.16952 -0.00574 0.00000 -0.01505 -0.01571 2.15381 A11 2.05679 0.00276 0.00000 0.00722 0.00700 2.06379 A12 2.11962 -0.00338 0.00000 -0.00851 -0.00901 2.11060 A13 2.11376 0.00587 0.00000 0.01546 0.01402 2.12779 A14 1.52807 0.00630 0.00000 0.03061 0.03044 1.55851 A15 2.04980 -0.00249 0.00000 -0.00693 -0.00738 2.04242 A16 1.46784 0.00096 0.00000 -0.00350 -0.00344 1.46440 A17 1.71859 -0.00063 0.00000 0.03490 0.03480 1.75339 A18 1.41834 -0.00026 0.00000 -0.03654 -0.03665 1.38169 A19 1.73506 0.00241 0.00000 0.01364 0.01334 1.74840 A20 1.78177 -0.00027 0.00000 0.00386 0.00366 1.78542 A21 1.47321 0.00873 0.00000 0.02686 0.02651 1.49972 A22 1.50444 0.00077 0.00000 0.00324 0.00368 1.50812 A23 1.73941 0.00446 0.00000 0.06347 0.06329 1.80270 A24 2.11919 -0.00235 0.00000 -0.01000 -0.01083 2.10836 A25 2.11399 0.00684 0.00000 0.02013 0.01792 2.13191 A26 2.05000 -0.00450 0.00000 -0.01012 -0.01234 2.03766 A27 2.05687 0.00175 0.00000 0.00293 0.00286 2.05974 A28 2.16952 -0.00342 0.00000 -0.00564 -0.00628 2.16325 A29 2.05679 0.00166 0.00000 0.00267 0.00258 2.05937 A30 1.60869 -0.00116 0.00000 0.00035 0.00030 1.60899 A31 1.45634 0.00341 0.00000 0.00603 0.00585 1.46219 A32 1.64575 0.00280 0.00000 0.04405 0.04434 1.69009 A33 2.11962 -0.00295 0.00000 -0.00727 -0.00751 2.11211 A34 2.11376 0.00481 0.00000 0.01071 0.01011 2.12387 A35 2.04980 -0.00186 0.00000 -0.00343 -0.00411 2.04570 A36 1.48206 -0.00219 0.00000 -0.04435 -0.04449 1.43757 D1 -0.00051 -0.00943 0.00000 -0.04832 -0.04825 -0.04876 D2 -3.14095 -0.00175 0.00000 0.00289 0.00277 -3.13818 D3 3.14106 0.00936 0.00000 0.06937 0.07021 -3.07191 D4 0.00062 0.01703 0.00000 0.12058 0.12124 0.12185 D5 1.84458 -0.00463 0.00000 -0.02249 -0.02331 1.82127 D6 -1.29587 0.00305 0.00000 0.02871 0.02771 -1.26815 D7 1.34139 0.00153 0.00000 -0.01128 -0.01123 1.33015 D8 -1.79906 0.00920 0.00000 0.03993 0.03979 -1.75927 D9 0.98257 0.00019 0.00000 -0.00031 0.00040 0.98297 D10 -3.11610 -0.00153 0.00000 -0.00460 -0.00490 -3.12100 D11 -3.13592 -0.00036 0.00000 0.00028 0.00002 -3.13590 D12 -0.95140 -0.00208 0.00000 -0.00402 -0.00528 -0.95668 D13 3.14047 -0.00249 0.00000 -0.01447 -0.01420 3.12626 D14 -0.00075 -0.01135 0.00000 -0.09058 -0.09081 -0.09156 D15 1.71692 -0.00801 0.00000 -0.03060 -0.02991 1.68701 D16 0.00002 0.00519 0.00000 0.03674 0.03680 0.03683 D17 -3.14119 -0.00368 0.00000 -0.03938 -0.03980 3.10219 D18 -1.42352 -0.00034 0.00000 0.02060 0.02109 -1.40243 D19 1.50586 0.00825 0.00000 0.05672 0.05774 1.56360 D20 -1.63537 -0.00027 0.00000 -0.01645 -0.01602 -1.65139 D21 -0.10435 0.00018 0.00000 -0.00338 -0.00330 -0.10765 D22 -1.93106 -0.00399 0.00000 -0.00795 -0.00825 -1.93931 D23 2.22349 0.00048 0.00000 0.00480 0.00479 2.22828 D24 0.18247 0.00286 0.00000 0.01362 0.01392 0.19640 D25 -1.94397 -0.00181 0.00000 -0.00059 -0.00035 -1.94433 D26 2.22023 0.00112 0.00000 0.00692 0.00737 2.22761 D27 0.17526 0.00316 0.00000 0.01421 0.01458 0.18984 D28 1.92786 -0.00755 0.00000 -0.03420 -0.03508 1.89279 D29 -1.21258 -0.00056 0.00000 0.00966 0.00862 -1.20396 D30 1.43197 -0.00113 0.00000 -0.02205 -0.02210 1.40986 D31 -1.70848 0.00585 0.00000 0.02181 0.02159 -1.68688 D32 -0.00051 -0.00798 0.00000 -0.04467 -0.04461 -0.04512 D33 -3.14095 -0.00100 0.00000 -0.00081 -0.00092 3.14131 D34 3.14106 0.00918 0.00000 0.06781 0.06900 -3.07312 D35 0.00062 0.01616 0.00000 0.11167 0.11270 0.11331 D36 1.68068 -0.00803 0.00000 -0.02880 -0.02820 1.65248 D37 3.14047 -0.00465 0.00000 -0.02129 -0.02097 3.11949 D38 -0.00075 -0.01111 0.00000 -0.08180 -0.08187 -0.08262 D39 -1.45976 -0.00105 0.00000 0.01506 0.01548 -1.44428 D40 0.00002 0.00233 0.00000 0.02257 0.02271 0.02274 D41 -3.14119 -0.00413 0.00000 -0.03794 -0.03818 3.10381 D42 -0.10270 0.00003 0.00000 -0.00322 -0.00322 -0.10591 D43 1.55791 0.00101 0.00000 0.02557 0.02645 1.58436 D44 -1.58332 -0.00520 0.00000 -0.03259 -0.03223 -1.61555 Item Value Threshold Converged? Maximum Force 0.033198 0.000450 NO RMS Force 0.009326 0.000300 NO Maximum Displacement 0.147048 0.001800 NO RMS Displacement 0.028059 0.001200 NO Predicted change in Energy=-2.924646D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.536582 -0.359954 -0.160208 2 6 0 -0.570048 0.476435 -0.162742 3 1 0 1.530320 0.040377 -0.195669 4 1 0 0.441112 -1.412633 -0.230014 5 1 0 -0.405501 1.539828 -0.155065 6 6 0 -1.868237 0.017078 -0.114579 7 1 0 -2.694454 0.700216 -0.104444 8 1 0 -2.098288 -1.015189 -0.154504 9 6 0 0.531863 -0.978749 1.710226 10 6 0 -0.748589 -1.514099 1.788570 11 1 0 1.395212 -1.613523 1.742912 12 1 0 0.707581 0.066033 1.718146 13 1 0 -0.846609 -2.584341 1.839937 14 6 0 -1.901427 -0.759956 1.753272 15 1 0 -2.866883 -1.224253 1.797149 16 1 0 -1.873552 0.295171 1.736648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387149 0.000000 3 H 1.071932 2.145409 0.000000 4 H 1.059302 2.143723 1.816257 0.000000 5 H 2.120547 1.076076 2.448961 3.072361 0.000000 6 C 2.434623 1.377905 3.399605 2.718546 2.111872 7 H 3.400979 2.136955 4.276965 3.783077 2.438609 8 H 2.715125 2.135540 3.779248 2.571424 3.064905 9 C 1.970141 2.615297 2.380750 1.990232 3.271268 10 C 2.604122 2.793157 3.398092 2.345286 3.636194 11 H 2.435272 3.444081 2.551810 2.200705 4.097379 12 H 1.933629 2.310521 2.083326 2.460241 2.630579 13 H 3.295708 3.668182 4.084437 2.704778 4.602541 14 C 3.124947 2.640519 4.026884 3.137977 3.341938 15 H 4.020178 3.465395 4.990592 3.884290 4.184458 16 H 3.136239 2.310771 3.922386 3.484541 2.698690 6 7 8 9 10 6 C 0.000000 7 H 1.072107 0.000000 8 H 1.058345 1.816737 0.000000 9 C 3.175227 4.064612 3.224320 0.000000 10 C 2.687024 3.503297 2.417879 1.390070 0.000000 11 H 4.093804 5.048909 4.020290 1.072090 2.146590 12 H 3.161663 3.911248 3.542423 1.059485 2.149932 13 H 3.410460 4.240691 2.829617 2.120126 1.075948 14 C 2.023302 2.492409 1.934815 2.443485 1.378047 15 H 2.488554 2.710972 2.107936 3.408709 2.138049 16 H 1.872006 2.056104 2.311711 2.722056 2.131126 11 12 13 14 15 11 H 0.000000 12 H 1.815036 0.000000 13 H 2.444926 3.074869 0.000000 14 C 3.405365 2.736861 2.109155 0.000000 15 H 4.280178 3.801035 2.435812 1.072195 0.000000 16 H 3.785230 2.591349 3.058900 1.055625 1.816319 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 0.243910 -1.495691 0.332974 2 6 0 -0.936590 -1.006675 -0.206901 3 1 0 0.708994 -2.375831 -0.064630 4 1 0 0.667292 -1.085846 1.213256 5 1 0 -1.350503 -1.506889 -1.065040 6 6 0 -1.574974 0.121072 0.261369 7 1 0 -2.479324 0.471977 -0.195172 8 1 0 -1.238653 0.637866 1.121547 9 6 0 1.534390 -0.157240 -0.318689 10 6 0 0.962057 1.003312 0.189099 11 1 0 2.462673 -0.526977 0.069851 12 1 0 1.137588 -0.658564 -1.163515 13 1 0 1.456244 1.493289 1.009688 14 6 0 -0.226402 1.535964 -0.261302 15 1 0 -0.635645 2.424048 0.178505 16 1 0 -0.743011 1.122470 -1.083788 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6445372 4.2725999 2.5021090 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 235.4280873921 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= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair_ts_opt_freeze_c.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995053 -0.004464 0.002298 0.099221 Ang= -11.40 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=4724738. 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) = -231.533510331 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 1.9996 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 -0.002152558 -0.013795258 0.007200480 2 6 -0.011508919 0.003961677 -0.048445854 3 1 0.000019578 0.000410520 -0.008249185 4 1 0.001714226 -0.001783245 -0.043754360 5 1 0.000249952 -0.000108440 0.002491575 6 6 0.016709068 -0.000298710 -0.020037687 7 1 -0.000371013 0.000215026 -0.001906250 8 1 -0.004773683 -0.000846141 -0.041254625 9 6 -0.003519038 0.013019916 -0.008198845 10 6 -0.010358245 0.000738756 0.042885056 11 1 0.000176373 -0.000336105 0.004141666 12 1 0.004205866 0.001725108 0.048555395 13 1 0.000387134 -0.000249569 -0.002747020 14 6 0.013633115 -0.006057774 0.019013103 15 1 -0.000094137 -0.000275544 0.002713106 16 1 -0.004317718 0.003679782 0.047593444 ------------------------------------------------------------------- Cartesian Forces: Max 0.048555395 RMS 0.017461457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034629976 RMS 0.007901571 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= -3.10D-02 DEPred=-2.92D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.05D-01 DXNew= 5.0454D-01 1.2140D+00 Trust test= 1.06D+00 RLast= 4.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.597 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04774371 RMS(Int)= 0.01392180 Iteration 2 RMS(Cart)= 0.01033130 RMS(Int)= 0.00394783 Iteration 3 RMS(Cart)= 0.00007017 RMS(Int)= 0.00394664 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00394664 Iteration 1 RMS(Cart)= 0.00061523 RMS(Int)= 0.00060921 Iteration 2 RMS(Cart)= 0.00029610 RMS(Int)= 0.00068096 Iteration 3 RMS(Cart)= 0.00014273 RMS(Int)= 0.00075787 Iteration 4 RMS(Cart)= 0.00006896 RMS(Int)= 0.00080194 Iteration 5 RMS(Cart)= 0.00003342 RMS(Int)= 0.00082456 Iteration 6 RMS(Cart)= 0.00001627 RMS(Int)= 0.00083580 Iteration 7 RMS(Cart)= 0.00000797 RMS(Int)= 0.00084132 Iteration 8 RMS(Cart)= 0.00000393 RMS(Int)= 0.00084402 Iteration 9 RMS(Cart)= 0.00000196 RMS(Int)= 0.00084534 Iteration 10 RMS(Cart)= 0.00000099 RMS(Int)= 0.00084599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62133 0.00245 -0.00538 0.00000 -0.00538 2.61596 R2 2.02566 0.00044 -0.00118 0.00000 -0.00118 2.02448 R3 2.00179 -0.00458 -0.05523 0.00000 -0.05290 1.94889 R4 3.72303 0.01123 0.00000 0.00000 0.00000 3.72303 R5 3.65403 0.03139 0.31230 0.00000 0.30282 3.95685 R6 2.03349 -0.00005 0.00212 0.00000 0.00212 2.03561 R7 2.60386 -0.00935 -0.03879 0.00000 -0.03845 2.56542 R8 3.76099 0.02792 0.27967 0.00000 0.27293 4.03392 R9 2.02599 0.00040 -0.00061 0.00000 -0.00061 2.02538 R10 1.99998 -0.00204 -0.05906 0.00000 -0.06044 1.93954 R11 3.82349 0.02243 0.00001 0.00000 0.00000 3.82349 R12 3.53758 0.03463 0.22468 0.00000 0.22025 3.75783 R13 3.65627 0.03034 0.18611 0.00000 0.18216 3.83843 R14 2.62685 0.00247 0.00565 0.00000 0.00530 2.63215 R15 2.02596 0.00047 -0.00058 0.00000 -0.00058 2.02538 R16 2.00214 -0.00409 -0.05454 0.00000 -0.05109 1.95105 R17 2.03325 0.00008 0.00164 0.00000 0.00164 2.03489 R18 2.60413 -0.00964 -0.03825 0.00000 -0.03827 2.56587 R19 2.02616 0.00032 -0.00028 0.00000 -0.00028 2.02588 R20 1.99484 -0.00148 -0.06933 0.00000 -0.07039 1.92445 A1 2.11103 -0.00147 -0.01633 0.00000 -0.02191 2.08912 A2 2.12606 0.00127 0.02413 0.00000 0.00941 2.13547 A3 1.76115 0.00123 0.01483 0.00000 0.01262 1.77376 A4 1.51025 0.00368 0.04144 0.00000 0.04151 1.55176 A5 2.04037 -0.00140 -0.01927 0.00000 -0.03378 2.00658 A6 1.72230 0.00272 0.03733 0.00000 0.03606 1.75836 A7 1.43828 0.00383 0.03748 0.00000 0.03863 1.47692 A8 1.86598 0.00586 0.11480 0.00000 0.11428 1.98025 A9 2.06445 0.00129 0.01515 0.00000 0.01371 2.07816 A10 2.15381 -0.00336 -0.03142 0.00000 -0.03500 2.11881 A11 2.06379 0.00179 0.01400 0.00000 0.01245 2.07624 A12 2.11060 -0.00138 -0.01803 0.00000 -0.02094 2.08966 A13 2.12779 0.00261 0.02805 0.00000 0.01861 2.14640 A14 1.55851 0.00338 0.06089 0.00000 0.05981 1.61832 A15 2.04242 -0.00168 -0.01477 0.00000 -0.01712 2.02530 A16 1.46440 0.00075 -0.00687 0.00000 -0.00644 1.45796 A17 1.75339 0.00146 0.06960 0.00000 0.06948 1.82287 A18 1.38169 -0.00154 -0.07331 0.00000 -0.07426 1.30743 A19 1.74840 0.00264 0.02669 0.00000 0.02472 1.77313 A20 1.78542 -0.00063 0.00731 0.00000 0.00562 1.79104 A21 1.49972 0.00496 0.05303 0.00000 0.05075 1.55047 A22 1.50812 0.00055 0.00735 0.00000 0.00951 1.51762 A23 1.80270 0.00733 0.12659 0.00000 0.12611 1.92881 A24 2.10836 -0.00170 -0.02166 0.00000 -0.02600 2.08236 A25 2.13191 0.00214 0.03584 0.00000 0.02098 2.15289 A26 2.03766 -0.00190 -0.02469 0.00000 -0.03770 1.99996 A27 2.05974 0.00062 0.00572 0.00000 0.00518 2.06492 A28 2.16325 -0.00256 -0.01255 0.00000 -0.01594 2.14730 A29 2.05937 0.00173 0.00516 0.00000 0.00440 2.06376 A30 1.60899 -0.00064 0.00060 0.00000 0.00019 1.60918 A31 1.46219 0.00209 0.01170 0.00000 0.01054 1.47273 A32 1.69009 0.00350 0.08869 0.00000 0.09084 1.78094 A33 2.11211 -0.00164 -0.01502 0.00000 -0.01649 2.09562 A34 2.12387 0.00291 0.02023 0.00000 0.01604 2.13992 A35 2.04570 -0.00158 -0.00821 0.00000 -0.01197 2.03373 A36 1.43757 -0.00362 -0.08898 0.00000 -0.09027 1.34730 D1 -0.04876 -0.00764 -0.09651 0.00000 -0.09522 -0.14399 D2 -3.13818 -0.00128 0.00553 0.00000 0.00553 -3.13265 D3 -3.07191 0.00888 0.14043 0.00000 0.14446 -2.92745 D4 0.12185 0.01524 0.24247 0.00000 0.24522 0.36707 D5 1.82127 -0.00402 -0.04662 0.00000 -0.05122 1.77005 D6 -1.26815 0.00234 0.05542 0.00000 0.04954 -1.21862 D7 1.33015 -0.00056 -0.02247 0.00000 -0.02242 1.30774 D8 -1.75927 0.00580 0.07958 0.00000 0.07834 -1.68093 D9 0.98297 0.00039 0.00079 0.00000 0.00488 0.98785 D10 -3.12100 -0.00065 -0.00980 0.00000 -0.01153 -3.13253 D11 -3.13590 0.00013 0.00003 0.00000 -0.00160 -3.13750 D12 -0.95668 -0.00092 -0.01056 0.00000 -0.01801 -0.97469 D13 3.12626 -0.00254 -0.02840 0.00000 -0.02689 3.09937 D14 -0.09156 -0.00977 -0.18162 0.00000 -0.18257 -0.27413 D15 1.68701 -0.00559 -0.05982 0.00000 -0.05561 1.63140 D16 0.03683 0.00383 0.07360 0.00000 0.07372 0.11054 D17 3.10219 -0.00340 -0.07961 0.00000 -0.08196 3.02023 D18 -1.40243 0.00078 0.04219 0.00000 0.04500 -1.35742 D19 1.56360 0.00564 0.11547 0.00000 0.12114 1.68474 D20 -1.65139 -0.00132 -0.03205 0.00000 -0.02947 -1.68086 D21 -0.10765 -0.00002 -0.00660 0.00000 -0.00598 -0.11362 D22 -1.93931 -0.00166 -0.01650 0.00000 -0.01825 -1.95756 D23 2.22828 0.00024 0.00959 0.00000 0.00958 2.23786 D24 0.19640 0.00187 0.02784 0.00000 0.02943 0.22582 D25 -1.94433 -0.00118 -0.00071 0.00000 0.00062 -1.94370 D26 2.22761 0.00044 0.01474 0.00000 0.01740 2.24500 D27 0.18984 0.00208 0.02916 0.00000 0.03117 0.22101 D28 1.89279 -0.00623 -0.07015 0.00000 -0.07523 1.81755 D29 -1.20396 -0.00049 0.01723 0.00000 0.01099 -1.19297 D30 1.40986 -0.00269 -0.04421 0.00000 -0.04476 1.36511 D31 -1.68688 0.00304 0.04318 0.00000 0.04147 -1.64542 D32 -0.04512 -0.00660 -0.08923 0.00000 -0.08812 -0.13325 D33 3.14131 -0.00086 -0.00184 0.00000 -0.00190 3.13941 D34 -3.07312 0.00926 0.13801 0.00000 0.14414 -2.92898 D35 0.11331 0.01500 0.22540 0.00000 0.23036 0.34368 D36 1.65248 -0.00551 -0.05640 0.00000 -0.05266 1.59981 D37 3.11949 -0.00342 -0.04195 0.00000 -0.03999 3.07950 D38 -0.08262 -0.00965 -0.16374 0.00000 -0.16423 -0.24685 D39 -1.44428 0.00026 0.03097 0.00000 0.03349 -1.41079 D40 0.02274 0.00235 0.04542 0.00000 0.04616 0.06890 D41 3.10381 -0.00389 -0.07637 0.00000 -0.07808 3.02573 D42 -0.10591 -0.00002 -0.00643 0.00000 -0.00635 -0.11226 D43 1.58436 0.00200 0.05290 0.00000 0.05824 1.64260 D44 -1.61555 -0.00401 -0.06446 0.00000 -0.06208 -1.67763 Item Value Threshold Converged? Maximum Force 0.027526 0.000450 NO RMS Force 0.007111 0.000300 NO Maximum Displacement 0.286678 0.001800 NO RMS Displacement 0.055732 0.001200 NO Predicted change in Energy=-4.207125D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.526826 -0.375540 -0.171861 2 6 0 -0.570236 0.467632 -0.214481 3 1 0 1.514005 0.033686 -0.247472 4 1 0 0.456475 -1.383589 -0.377984 5 1 0 -0.412895 1.532957 -0.188292 6 6 0 -1.835820 -0.012629 -0.111457 7 1 0 -2.663917 0.667789 -0.108700 8 1 0 -2.068390 -1.004951 -0.232379 9 6 0 0.511509 -0.952254 1.711918 10 6 0 -0.766437 -1.493892 1.828439 11 1 0 1.363119 -1.600826 1.765168 12 1 0 0.721379 0.046227 1.869849 13 1 0 -0.867297 -2.565860 1.844004 14 6 0 -1.896351 -0.742894 1.774493 15 1 0 -2.857823 -1.215570 1.812402 16 1 0 -1.885066 0.272152 1.855987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384305 0.000000 3 H 1.071310 2.129192 0.000000 4 H 1.031309 2.123178 1.773153 0.000000 5 H 2.127371 1.077200 2.442184 3.049267 0.000000 6 C 2.391119 1.357560 3.352906 2.684248 2.102250 7 H 3.357583 2.105886 4.228047 3.743997 2.412872 8 H 2.671135 2.100782 3.729952 2.557246 3.030442 9 C 1.970141 2.626263 2.411698 2.134659 3.262146 10 C 2.631433 2.838942 3.441412 2.525071 3.654313 11 H 2.439835 3.454763 2.597136 2.337156 4.097662 12 H 2.093877 2.488028 2.260854 2.677182 2.780807 13 H 3.287065 3.678000 4.099087 2.843831 4.597501 14 C 3.129701 2.679547 4.040043 3.252605 3.351516 15 H 4.012331 3.489195 4.991653 3.976254 4.187463 16 H 3.216970 2.460453 4.004384 3.635233 2.817089 6 7 8 9 10 6 C 0.000000 7 H 1.071784 0.000000 8 H 1.026359 1.779890 0.000000 9 C 3.117298 4.002813 3.230935 0.000000 10 C 2.664755 3.467823 2.486184 1.392872 0.000000 11 H 4.034514 4.987486 4.015036 1.071784 2.133177 12 H 3.235477 3.970041 3.647897 1.032450 2.141793 13 H 3.358699 4.182987 2.861892 2.126565 1.076816 14 C 2.023304 2.474994 2.031208 2.417754 1.357798 15 H 2.488532 2.697271 2.201975 3.381099 2.109885 16 H 1.988558 2.150147 2.454765 2.695088 2.090694 11 12 13 14 15 11 H 0.000000 12 H 1.770755 0.000000 13 H 2.431514 3.057378 0.000000 14 C 3.370502 2.735748 2.094514 0.000000 15 H 4.238750 3.795540 2.405509 1.072048 0.000000 16 H 3.750600 2.616256 3.015014 1.018374 1.778053 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 -1.028707 -1.116403 0.316575 2 6 0 -1.399423 0.105456 -0.218150 3 1 0 -1.449835 -2.018582 -0.078938 4 1 0 -0.615962 -1.204641 1.257560 5 1 0 -2.002285 0.124932 -1.110640 6 6 0 -0.879726 1.269129 0.249555 7 1 0 -1.156054 2.197215 -0.209814 8 1 0 -0.385593 1.339779 1.146357 9 6 0 0.832880 -1.275091 -0.308538 10 6 0 1.399946 -0.109919 0.202249 11 1 0 1.133688 -2.223439 0.090052 12 1 0 0.368304 -1.323904 -1.229265 13 1 0 2.033243 -0.187893 1.069652 14 6 0 1.076508 1.129592 -0.247877 15 1 0 1.499599 1.997554 0.217874 16 1 0 0.566030 1.282397 -1.115720 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7198346 4.1909993 2.5061457 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 235.6121335332 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= 9.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair_ts_opt_freeze_c.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.901038 -0.005446 0.009401 0.433603 Ang= -51.41 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=4724608. 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) = -231.574301489 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 1.9989 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 0.014311472 0.006035482 0.023307259 2 6 -0.004504407 0.007574689 -0.026685543 3 1 0.002263021 0.001227909 -0.004180630 4 1 -0.003945975 -0.026985816 -0.033023670 5 1 0.000615419 -0.001729479 0.002506373 6 6 -0.001582477 0.026786536 -0.017665483 7 1 -0.002564270 0.000176780 -0.001116156 8 1 -0.008626070 -0.029391913 -0.034387491 9 6 0.002349052 -0.010625951 -0.023918845 10 6 0.000960565 -0.006454886 0.028812370 11 1 0.001512780 -0.001935619 0.002351947 12 1 0.003416188 0.026305090 0.035192552 13 1 0.001379257 0.000704979 -0.003105983 14 6 -0.002404659 -0.030644653 0.013047685 15 1 -0.001719845 0.000203480 0.001524562 16 1 -0.001460051 0.038753371 0.037341053 ------------------------------------------------------------------- Cartesian Forces: Max 0.038753371 RMS 0.017170051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033264322 RMS 0.007934546 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02239 0.02253 0.02706 0.02831 Eigenvalues --- 0.03334 0.04102 0.04688 0.05085 0.05966 Eigenvalues --- 0.06469 0.06730 0.07742 0.07923 0.08660 Eigenvalues --- 0.09474 0.09776 0.11077 0.11737 0.12180 Eigenvalues --- 0.15197 0.15467 0.15618 0.15819 0.15971 Eigenvalues --- 0.18123 0.30772 0.31256 0.32912 0.36540 Eigenvalues --- 0.36542 0.36919 0.36945 0.36946 0.36948 Eigenvalues --- 0.41145 0.42158 0.44286 0.47601 0.52379 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.45653922D-02 EMin= 2.15204743D-02 Quartic linear search produced a step of 0.79449. Iteration 1 RMS(Cart)= 0.04795841 RMS(Int)= 0.02589296 Iteration 2 RMS(Cart)= 0.01951835 RMS(Int)= 0.00512866 Iteration 3 RMS(Cart)= 0.00026506 RMS(Int)= 0.00511687 Iteration 4 RMS(Cart)= 0.00000089 RMS(Int)= 0.00511687 Iteration 1 RMS(Cart)= 0.00011848 RMS(Int)= 0.00016302 Iteration 2 RMS(Cart)= 0.00006879 RMS(Int)= 0.00018179 Iteration 3 RMS(Cart)= 0.00003995 RMS(Int)= 0.00020672 Iteration 4 RMS(Cart)= 0.00002320 RMS(Int)= 0.00022439 Iteration 5 RMS(Cart)= 0.00001347 RMS(Int)= 0.00023546 Iteration 6 RMS(Cart)= 0.00000782 RMS(Int)= 0.00024212 Iteration 7 RMS(Cart)= 0.00000454 RMS(Int)= 0.00024606 Iteration 8 RMS(Cart)= 0.00000264 RMS(Int)= 0.00024837 Iteration 9 RMS(Cart)= 0.00000153 RMS(Int)= 0.00024971 Iteration 10 RMS(Cart)= 0.00000089 RMS(Int)= 0.00025050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61596 0.01543 -0.00427 0.04244 0.03802 2.65397 R2 2.02448 0.00285 -0.00093 0.00991 0.00898 2.03346 R3 1.94889 0.02325 -0.04203 0.09047 0.05152 2.00041 R4 3.72303 -0.00169 0.00000 0.00000 0.00000 3.72303 R5 3.95685 0.01691 0.24059 0.14170 0.37818 4.33503 R6 2.03561 -0.00156 0.00169 -0.00556 -0.00387 2.03174 R7 2.56542 0.00906 -0.03055 0.03645 0.00592 2.57133 R8 4.03392 0.01560 0.21684 0.13273 0.34731 4.38123 R9 2.02538 0.00209 -0.00049 0.00720 0.00672 2.03209 R10 1.93954 0.02659 -0.04802 0.09177 0.04364 1.98317 R11 3.82349 0.01977 0.00000 0.00000 -0.00002 3.82347 R12 3.75783 0.02384 0.17499 0.10830 0.28495 4.04278 R13 3.83843 0.02223 0.14472 0.10539 0.25251 4.09093 R14 2.63215 0.00774 0.00421 0.01601 0.02020 2.65235 R15 2.02538 0.00249 -0.00046 0.00862 0.00816 2.03353 R16 1.95105 0.02253 -0.04059 0.08527 0.04923 2.00027 R17 2.03489 -0.00088 0.00130 -0.00321 -0.00191 2.03298 R18 2.56587 0.01033 -0.03040 0.03531 0.00506 2.57093 R19 2.02588 0.00151 -0.00022 0.00518 0.00496 2.03084 R20 1.92445 0.03326 -0.05593 0.11459 0.05970 1.98415 A1 2.08912 -0.00079 -0.01740 0.00223 -0.02238 2.06674 A2 2.13547 -0.00458 0.00748 -0.03231 -0.04357 2.09191 A3 1.77376 0.00309 0.01002 0.00706 0.01518 1.78894 A4 1.55176 -0.00135 0.03298 -0.00666 0.03041 1.58218 A5 2.00658 0.00224 -0.02684 0.00722 -0.04060 1.96598 A6 1.75836 0.00155 0.02865 0.00483 0.03170 1.79006 A7 1.47692 0.00123 0.03069 0.01037 0.04201 1.51893 A8 1.98025 0.00949 0.09079 0.06627 0.15284 2.13309 A9 2.07816 -0.00197 0.01089 -0.02134 -0.01178 2.06639 A10 2.11881 0.00175 -0.02781 0.02606 -0.00802 2.11079 A11 2.07624 -0.00029 0.00989 -0.00934 -0.00119 2.07505 A12 2.08966 0.00307 -0.01664 0.01967 -0.00104 2.08862 A13 2.14640 -0.00332 0.01479 -0.02484 -0.02227 2.12413 A14 1.61832 -0.00148 0.04752 -0.01680 0.03163 1.64995 A15 2.02530 -0.00035 -0.01360 -0.00442 -0.02188 2.00343 A16 1.45796 -0.00002 -0.00512 -0.00322 -0.00690 1.45106 A17 1.82287 0.00493 0.05520 0.06762 0.12003 1.94290 A18 1.30743 -0.00327 -0.05900 -0.06088 -0.11870 1.18873 A19 1.77313 0.00390 0.01964 0.00346 0.02221 1.79533 A20 1.79104 0.00006 0.00446 0.00438 0.00635 1.79739 A21 1.55047 -0.00023 0.04032 -0.00479 0.03724 1.58771 A22 1.51762 -0.00072 0.00755 0.00484 0.01421 1.53183 A23 1.92881 0.01081 0.10019 0.07395 0.17090 2.09972 A24 2.08236 -0.00086 -0.02066 0.00504 -0.02205 2.06031 A25 2.15289 -0.00546 0.01667 -0.04407 -0.04682 2.10607 A26 1.99996 0.00307 -0.02995 0.01570 -0.03413 1.96582 A27 2.06492 -0.00164 0.00412 -0.01188 -0.00870 2.05622 A28 2.14730 -0.00003 -0.01267 -0.00071 -0.01887 2.12843 A29 2.06376 0.00129 0.00349 0.00797 0.01020 2.07396 A30 1.60918 0.00079 0.00015 0.01941 0.01961 1.62879 A31 1.47273 -0.00044 0.00837 -0.01310 -0.00373 1.46900 A32 1.78094 0.00380 0.07217 0.06112 0.13120 1.91214 A33 2.09562 0.00116 -0.01310 0.00330 -0.01306 2.08256 A34 2.13992 -0.00142 0.01274 -0.00409 -0.00127 2.13865 A35 2.03373 -0.00045 -0.00951 -0.01151 -0.02607 2.00766 A36 1.34730 -0.00569 -0.07172 -0.06890 -0.13720 1.21010 D1 -0.14399 -0.00423 -0.07565 -0.03460 -0.10680 -0.25079 D2 -3.13265 -0.00034 0.00440 0.00150 0.00797 -3.12468 D3 -2.92745 0.00573 0.11477 0.03979 0.15265 -2.77481 D4 0.36707 0.00961 0.19482 0.07589 0.26742 0.63449 D5 1.77005 -0.00056 -0.04069 -0.02294 -0.06753 1.70251 D6 -1.21862 0.00332 0.03936 0.01316 0.04724 -1.17138 D7 1.30774 -0.00352 -0.01781 -0.02666 -0.04054 1.26719 D8 -1.68093 0.00036 0.06224 0.00944 0.07423 -1.60670 D9 0.98785 -0.00004 0.00388 -0.01543 -0.00550 0.98235 D10 -3.13253 0.00063 -0.00916 -0.00674 -0.01800 3.13266 D11 -3.13750 0.00081 -0.00127 -0.00863 -0.01164 3.13404 D12 -0.97469 0.00148 -0.01431 0.00006 -0.02415 -0.99884 D13 3.09937 -0.00265 -0.02137 -0.01521 -0.03551 3.06386 D14 -0.27413 -0.00582 -0.14505 -0.06579 -0.20877 -0.48290 D15 1.63140 -0.00175 -0.04418 -0.00172 -0.04549 1.58591 D16 0.11054 0.00138 0.05857 0.02188 0.08073 0.19127 D17 3.02023 -0.00180 -0.06512 -0.02870 -0.09253 2.92770 D18 -1.35742 0.00228 0.03575 0.03537 0.07075 -1.28667 D19 1.68474 -0.00099 0.09625 0.01189 0.10983 1.79457 D20 -1.68086 -0.00362 -0.02341 -0.03386 -0.05299 -1.73385 D21 -0.11362 -0.00132 -0.00475 -0.00568 -0.01043 -0.12405 D22 -1.95756 0.00297 -0.01450 0.01990 0.00296 -1.95461 D23 2.23786 -0.00027 0.00761 -0.00166 0.00716 2.24503 D24 0.22582 0.00011 0.02338 0.00390 0.02995 0.25577 D25 -1.94370 0.00057 0.00050 -0.00958 -0.00917 -1.95287 D26 2.24500 -0.00053 0.01382 -0.01128 0.00568 2.25068 D27 0.22101 0.00004 0.02477 0.00331 0.03088 0.25189 D28 1.81755 -0.00154 -0.05977 -0.02246 -0.08653 1.73102 D29 -1.19297 0.00179 0.00873 0.01881 0.02166 -1.17131 D30 1.36511 -0.00483 -0.03556 -0.02992 -0.06204 1.30306 D31 -1.64542 -0.00149 0.03294 0.01135 0.04616 -1.59926 D32 -0.13325 -0.00392 -0.07001 -0.03247 -0.09934 -0.23259 D33 3.13941 -0.00058 -0.00151 0.00880 0.00886 -3.13492 D34 -2.92898 0.00680 0.11452 0.04552 0.15913 -2.76986 D35 0.34368 0.01014 0.18302 0.08679 0.26732 0.61100 D36 1.59981 -0.00126 -0.04184 0.00722 -0.03427 1.56555 D37 3.07950 -0.00132 -0.03177 0.00325 -0.02740 3.05210 D38 -0.24685 -0.00607 -0.13048 -0.07880 -0.20819 -0.45504 D39 -1.41079 0.00229 0.02661 0.04987 0.07636 -1.33444 D40 0.06890 0.00222 0.03667 0.04590 0.08322 0.15212 D41 3.02573 -0.00253 -0.06204 -0.03615 -0.09757 2.92816 D42 -0.11226 -0.00090 -0.00504 -0.00366 -0.00928 -0.12155 D43 1.64260 0.00223 0.04627 0.06112 0.11091 1.75351 D44 -1.67763 -0.00220 -0.04932 -0.01677 -0.06159 -1.73922 Item Value Threshold Converged? Maximum Force 0.030255 0.000450 NO RMS Force 0.007408 0.000300 NO Maximum Displacement 0.367859 0.001800 NO RMS Displacement 0.064658 0.001200 NO Predicted change in Energy=-3.274722D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.536913 -0.398767 -0.178320 2 6 0 -0.576582 0.452419 -0.267838 3 1 0 1.518281 0.028512 -0.289040 4 1 0 0.477304 -1.385974 -0.555741 5 1 0 -0.415049 1.513663 -0.207683 6 6 0 -1.839843 -0.029928 -0.116201 7 1 0 -2.672901 0.650046 -0.116961 8 1 0 -2.082689 -1.023531 -0.350989 9 6 0 0.513675 -0.933271 1.717789 10 6 0 -0.768653 -1.482695 1.871908 11 1 0 1.359657 -1.594056 1.793081 12 1 0 0.727731 0.043655 2.064512 13 1 0 -0.863117 -2.553829 1.838701 14 6 0 -1.893136 -0.721930 1.784330 15 1 0 -2.855496 -1.198397 1.826339 16 1 0 -1.897014 0.306522 1.995749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404423 0.000000 3 H 1.076062 2.137428 0.000000 4 H 1.058573 2.138517 1.776382 0.000000 5 H 2.136465 1.075151 2.439273 3.053741 0.000000 6 C 2.406008 1.360691 3.363077 2.720520 2.102637 7 H 3.377378 2.111013 4.240510 3.776467 2.419083 8 H 2.698603 2.110379 3.752015 2.593618 3.039558 9 C 1.970143 2.655468 2.441643 2.318448 3.249223 10 C 2.661360 2.891378 3.490489 2.730429 3.664409 11 H 2.447865 3.490626 2.644451 2.517699 4.100067 12 H 2.294002 2.703364 2.482822 2.995376 2.937641 13 H 3.266918 3.682002 4.106925 2.982276 4.575253 14 C 3.140314 2.706253 4.061994 3.396450 3.339272 15 H 4.020759 3.507737 5.010994 4.100859 4.177116 16 H 3.338864 2.624624 4.118470 3.874537 2.916937 6 7 8 9 10 6 C 0.000000 7 H 1.075338 0.000000 8 H 1.049451 1.789967 0.000000 9 C 3.117466 4.003432 3.321008 0.000000 10 C 2.685248 3.482865 2.622745 1.403562 0.000000 11 H 4.040873 4.994575 4.095398 1.076100 2.132678 12 H 3.369475 4.085442 3.856423 1.058500 2.146161 13 H 3.338520 4.167103 2.936650 2.129880 1.075804 14 C 2.023296 2.470882 2.164828 2.416989 1.360476 15 H 2.484015 2.688215 2.317017 3.381329 2.106612 16 H 2.139346 2.276742 2.703830 2.725027 2.118923 11 12 13 14 15 11 H 0.000000 12 H 1.776261 0.000000 13 H 2.421564 3.054295 0.000000 14 C 3.367691 2.744735 2.102320 0.000000 15 H 4.233812 3.799860 2.409756 1.074672 0.000000 16 H 3.776133 2.638772 3.045524 1.049966 1.792252 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 -1.046774 -1.118056 0.296675 2 6 0 -1.423830 0.127531 -0.231289 3 1 0 -1.500077 -2.005103 -0.110232 4 1 0 -0.828092 -1.208735 1.328437 5 1 0 -1.960815 0.146739 -1.162539 6 6 0 -0.868750 1.280469 0.231423 7 1 0 -1.118524 2.216345 -0.235589 8 1 0 -0.502640 1.361728 1.211580 9 6 0 0.825030 -1.283154 -0.295402 10 6 0 1.420502 -0.123035 0.223754 11 1 0 1.125088 -2.232270 0.113418 12 1 0 0.565216 -1.344639 -1.319676 13 1 0 1.976164 -0.211301 1.140707 14 6 0 1.094725 1.117825 -0.229051 15 1 0 1.514251 1.981272 0.254040 16 1 0 0.724018 1.286482 -1.196811 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6583157 4.0771586 2.4682781 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 233.1436691976 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= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair_ts_opt_freeze_c.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 -0.000287 0.012623 0.005286 Ang= -1.57 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=4724579. 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) = -231.608900078 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0006 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 0.007008162 -0.003080527 0.020692401 2 6 0.001437225 0.001490870 -0.006404901 3 1 0.000081265 0.001220652 -0.000361566 4 1 -0.003089888 -0.009135420 -0.010158444 5 1 0.000472822 -0.000039434 0.002627801 6 6 -0.005763622 0.009374857 -0.021036616 7 1 -0.000393076 -0.000559096 -0.000058753 8 1 -0.003402267 -0.012265246 -0.018966756 9 6 0.007199669 0.001899329 -0.022756736 10 6 0.002093381 -0.002686099 0.010132181 11 1 -0.000038278 -0.000989562 0.000198223 12 1 -0.000980957 0.009095373 0.011929850 13 1 -0.000362002 0.000379918 -0.003289232 14 6 -0.004238883 -0.007319665 0.016574171 15 1 -0.000922026 0.000923341 0.000066155 16 1 0.000898477 0.011690709 0.020812223 ------------------------------------------------------------------- Cartesian Forces: Max 0.022756736 RMS 0.008740698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015259155 RMS 0.003791057 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.46D-02 DEPred=-3.27D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 9.83D-01 DXNew= 8.4853D-01 2.9486D+00 Trust test= 1.06D+00 RLast= 9.83D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02134 0.02226 0.02273 0.02723 0.02882 Eigenvalues --- 0.03415 0.04202 0.04590 0.05150 0.06090 Eigenvalues --- 0.06648 0.06786 0.07191 0.07898 0.08646 Eigenvalues --- 0.09748 0.10332 0.11239 0.11392 0.11997 Eigenvalues --- 0.14851 0.15041 0.15141 0.15487 0.15806 Eigenvalues --- 0.18223 0.29704 0.30764 0.32354 0.36539 Eigenvalues --- 0.36542 0.36909 0.36945 0.36946 0.36948 Eigenvalues --- 0.40570 0.41878 0.44403 0.47625 0.49732 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.79672355D-03 EMin= 2.13437980D-02 Quartic linear search produced a step of 0.60349. Iteration 1 RMS(Cart)= 0.04620698 RMS(Int)= 0.00825931 Iteration 2 RMS(Cart)= 0.00627820 RMS(Int)= 0.00314041 Iteration 3 RMS(Cart)= 0.00002458 RMS(Int)= 0.00314028 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00314028 Iteration 1 RMS(Cart)= 0.00032384 RMS(Int)= 0.00032254 Iteration 2 RMS(Cart)= 0.00015876 RMS(Int)= 0.00036016 Iteration 3 RMS(Cart)= 0.00007941 RMS(Int)= 0.00040268 Iteration 4 RMS(Cart)= 0.00004060 RMS(Int)= 0.00042882 Iteration 5 RMS(Cart)= 0.00002122 RMS(Int)= 0.00044341 Iteration 6 RMS(Cart)= 0.00001132 RMS(Int)= 0.00045136 Iteration 7 RMS(Cart)= 0.00000615 RMS(Int)= 0.00045568 Iteration 8 RMS(Cart)= 0.00000339 RMS(Int)= 0.00045804 Iteration 9 RMS(Cart)= 0.00000189 RMS(Int)= 0.00045933 Iteration 10 RMS(Cart)= 0.00000106 RMS(Int)= 0.00046004 Iteration 11 RMS(Cart)= 0.00000060 RMS(Int)= 0.00046043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65397 0.00524 0.02294 -0.00122 0.02158 2.67556 R2 2.03346 0.00060 0.00542 -0.00164 0.00378 2.03724 R3 2.00041 0.00895 0.03109 -0.00151 0.03052 2.03093 R4 3.72303 -0.00972 0.00000 0.00000 0.00000 3.72303 R5 4.33503 0.00306 0.22823 0.00659 0.23505 4.57008 R6 2.03174 0.00018 -0.00234 0.00322 0.00089 2.03263 R7 2.57133 0.00641 0.00357 0.00931 0.01292 2.58426 R8 4.38123 0.00214 0.20960 -0.00412 0.20647 4.58770 R9 2.03209 -0.00005 0.00405 -0.00327 0.00078 2.03287 R10 1.98317 0.00968 0.02633 -0.00320 0.02290 2.00607 R11 3.82347 0.00992 -0.00001 0.00000 0.00000 3.82348 R12 4.04278 0.01526 0.17196 0.09329 0.26858 4.31136 R13 4.09093 0.01486 0.15238 0.08940 0.24588 4.33681 R14 2.65235 0.00538 0.01219 0.00862 0.02076 2.67311 R15 2.03353 0.00059 0.00492 -0.00110 0.00383 2.03736 R16 2.00027 0.00850 0.02971 -0.00086 0.03065 2.03092 R17 2.03298 -0.00024 -0.00115 0.00034 -0.00081 2.03217 R18 2.57093 0.00674 0.00305 0.00893 0.01212 2.58305 R19 2.03084 0.00042 0.00299 -0.00039 0.00260 2.03343 R20 1.98415 0.00930 0.03603 -0.01936 0.01732 2.00147 A1 2.06674 -0.00040 -0.01351 -0.00050 -0.01741 2.04933 A2 2.09191 -0.00456 -0.02629 -0.01113 -0.04630 2.04561 A3 1.78894 0.00186 0.00916 -0.01012 -0.00176 1.78719 A4 1.58218 -0.00079 0.01835 -0.01197 0.01008 1.59225 A5 1.96598 0.00240 -0.02450 0.02248 -0.01436 1.95162 A6 1.79006 -0.00103 0.01913 -0.00551 0.01204 1.80211 A7 1.51893 -0.00039 0.02535 -0.00403 0.02200 1.54093 A8 2.13309 0.00581 0.09223 -0.00126 0.08792 2.22100 A9 2.06639 -0.00178 -0.00711 -0.00745 -0.01520 2.05119 A10 2.11079 0.00178 -0.00484 0.01017 0.00118 2.11197 A11 2.07505 -0.00022 -0.00072 -0.00265 -0.00424 2.07081 A12 2.08862 0.00146 -0.00063 0.00252 -0.00072 2.08790 A13 2.12413 -0.00090 -0.01344 0.00470 -0.01400 2.11013 A14 1.64995 -0.00284 0.01909 -0.04258 -0.02213 1.62782 A15 2.00343 -0.00034 -0.01320 -0.00264 -0.01848 1.98495 A16 1.45106 0.00080 -0.00417 -0.00588 -0.00868 1.44238 A17 1.94290 0.00208 0.07243 0.03830 0.10793 2.05083 A18 1.18873 -0.00217 -0.07163 -0.03961 -0.10952 1.07921 A19 1.79533 0.00162 0.01340 -0.01540 -0.00196 1.79337 A20 1.79739 -0.00096 0.00383 -0.00149 0.00045 1.79784 A21 1.58771 -0.00059 0.02247 -0.01342 0.01159 1.59930 A22 1.53183 -0.00069 0.00857 -0.00151 0.00786 1.53969 A23 2.09972 0.00666 0.10314 0.00603 0.10757 2.20728 A24 2.06031 0.00012 -0.01331 0.00791 -0.00893 2.05138 A25 2.10607 -0.00579 -0.02826 -0.02136 -0.05887 2.04719 A26 1.96582 0.00284 -0.02060 0.02117 -0.01200 1.95382 A27 2.05622 -0.00028 -0.00525 0.00237 -0.00403 2.05219 A28 2.12843 0.00046 -0.01139 0.00541 -0.01026 2.11818 A29 2.07396 -0.00042 0.00615 -0.01189 -0.00683 2.06713 A30 1.62879 -0.00112 0.01183 -0.01881 -0.00665 1.62214 A31 1.46900 -0.00019 -0.00225 -0.01352 -0.01392 1.45508 A32 1.91214 0.00259 0.07918 0.04697 0.12379 2.03593 A33 2.08256 0.00191 -0.00788 0.01323 0.00212 2.08468 A34 2.13865 -0.00181 -0.00077 -0.01202 -0.02029 2.11836 A35 2.00766 -0.00035 -0.01574 -0.00530 -0.02418 1.98348 A36 1.21010 -0.00244 -0.08280 -0.04011 -0.11965 1.09045 D1 -0.25079 -0.00182 -0.06445 -0.02095 -0.08300 -0.33379 D2 -3.12468 -0.00087 0.00481 -0.02078 -0.01432 -3.13900 D3 -2.77481 0.00182 0.09212 -0.04767 0.04092 -2.73388 D4 0.63449 0.00277 0.16138 -0.04751 0.10960 0.74409 D5 1.70251 -0.00202 -0.04076 -0.03473 -0.07737 1.62514 D6 -1.17138 -0.00107 0.02851 -0.03457 -0.00869 -1.18006 D7 1.26719 -0.00269 -0.02447 -0.03200 -0.05271 1.21448 D8 -1.60670 -0.00174 0.04480 -0.03184 0.01597 -1.59073 D9 0.98235 -0.00022 -0.00332 -0.01650 -0.01663 0.96572 D10 3.13266 0.00019 -0.01086 -0.01489 -0.02717 3.10549 D11 3.13404 -0.00033 -0.00703 -0.02348 -0.03166 3.10238 D12 -0.99884 0.00008 -0.01457 -0.02188 -0.04220 -1.04104 D13 3.06386 -0.00165 -0.02143 -0.00078 -0.02201 3.04185 D14 -0.48290 -0.00110 -0.12599 0.01186 -0.11196 -0.59485 D15 1.58591 -0.00101 -0.02745 0.02997 0.00050 1.58641 D16 0.19127 -0.00047 0.04872 0.00009 0.04906 0.24033 D17 2.92770 0.00009 -0.05584 0.01273 -0.04089 2.88681 D18 -1.28667 0.00018 0.04270 0.03084 0.07156 -1.21511 D19 1.79457 -0.00269 0.06628 -0.01042 0.05506 1.84962 D20 -1.73385 -0.00176 -0.03198 0.00266 -0.02617 -1.76002 D21 -0.12405 0.00003 -0.00629 0.01296 0.00603 -0.11801 D22 -1.95461 0.00145 0.00178 -0.01616 -0.01542 -1.97003 D23 2.24503 -0.00031 0.00432 -0.02254 -0.01694 2.22808 D24 0.25577 -0.00033 0.01807 -0.01912 0.00064 0.25641 D25 -1.95287 0.00143 -0.00553 -0.01104 -0.01835 -1.97122 D26 2.25068 -0.00058 0.00343 -0.02579 -0.02109 2.22959 D27 0.25189 -0.00027 0.01863 -0.01785 0.00255 0.25444 D28 1.73102 -0.00199 -0.05222 -0.03648 -0.09058 1.64044 D29 -1.17131 -0.00075 0.01307 -0.01517 -0.00467 -1.17598 D30 1.30306 -0.00305 -0.03744 -0.03689 -0.07077 1.23229 D31 -1.59926 -0.00181 0.02785 -0.01557 0.01514 -1.58413 D32 -0.23259 -0.00195 -0.05995 -0.02802 -0.08569 -0.31828 D33 -3.13492 -0.00071 0.00535 -0.00670 0.00022 -3.13470 D34 -2.76986 0.00216 0.09603 -0.04929 0.04276 -2.72710 D35 0.61100 0.00340 0.16133 -0.02798 0.12867 0.73967 D36 1.56555 -0.00003 -0.02068 0.03094 0.00838 1.57393 D37 3.05210 -0.00085 -0.01653 0.00507 -0.01132 3.04079 D38 -0.45504 -0.00175 -0.12564 -0.00913 -0.13305 -0.58809 D39 -1.33444 0.00120 0.04608 0.05055 0.09464 -1.23979 D40 0.15212 0.00038 0.05022 0.02468 0.07494 0.22706 D41 2.92816 -0.00051 -0.05888 0.01049 -0.04679 2.88137 D42 -0.12155 -0.00001 -0.00560 0.01158 0.00486 -0.11669 D43 1.75351 -0.00051 0.06693 0.01657 0.08312 1.83664 D44 -1.73922 -0.00091 -0.03717 0.00662 -0.02704 -1.76627 Item Value Threshold Converged? Maximum Force 0.010224 0.000450 NO RMS Force 0.003168 0.000300 NO Maximum Displacement 0.230536 0.001800 NO RMS Displacement 0.050953 0.001200 NO Predicted change in Energy=-8.193095D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.547142 -0.419068 -0.182395 2 6 0 -0.585116 0.424483 -0.287414 3 1 0 1.517109 0.033752 -0.310196 4 1 0 0.489308 -1.380679 -0.658831 5 1 0 -0.429124 1.482491 -0.172333 6 6 0 -1.850145 -0.072133 -0.135046 7 1 0 -2.688644 0.601734 -0.127198 8 1 0 -2.093497 -1.053112 -0.459675 9 6 0 0.528588 -0.916633 1.723790 10 6 0 -0.766515 -1.460082 1.892056 11 1 0 1.366374 -1.590091 1.806979 12 1 0 0.728730 0.032502 2.186506 13 1 0 -0.876186 -2.525292 1.793401 14 6 0 -1.883959 -0.678892 1.794832 15 1 0 -2.855962 -1.138751 1.835034 16 1 0 -1.879021 0.332209 2.110125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415844 0.000000 3 H 1.078061 2.138350 0.000000 4 H 1.074724 2.133295 1.782845 0.000000 5 H 2.137550 1.075619 2.430160 3.045971 0.000000 6 C 2.422724 1.367531 3.373469 2.731242 2.106548 7 H 3.393434 2.117054 4.247876 3.783117 2.425530 8 H 2.729812 2.118531 3.773605 2.611100 3.046635 9 C 1.970141 2.661554 2.453060 2.427708 3.204417 10 C 2.666974 2.886967 3.506621 2.844367 3.610300 11 H 2.449499 3.500472 2.672455 2.625514 4.072131 12 H 2.418385 2.828448 2.618218 3.185961 3.001202 13 H 3.219598 3.621558 4.086770 3.031197 4.486234 14 C 3.144390 2.690758 4.062791 3.485020 3.264637 15 H 4.021080 3.479257 5.010043 4.179560 4.097557 16 H 3.421451 2.725967 4.180996 4.026175 2.938530 6 7 8 9 10 6 C 0.000000 7 H 1.075750 0.000000 8 H 1.061567 1.789764 0.000000 9 C 3.134776 4.010259 3.414890 0.000000 10 C 2.685107 3.467427 2.730777 1.414547 0.000000 11 H 4.052364 4.998831 4.170945 1.078124 2.138541 12 H 3.471476 4.166016 4.018183 1.074719 2.133135 13 H 3.268868 4.092920 2.953898 2.136825 1.075376 14 C 2.023297 2.445755 2.294940 2.425273 1.366891 15 H 2.455720 2.628239 2.419582 3.393654 2.114780 16 H 2.281473 2.394524 2.927283 2.739606 2.120738 11 12 13 14 15 11 H 0.000000 12 H 1.784220 0.000000 13 H 2.429787 3.045094 0.000000 14 C 3.375663 2.735988 2.103521 0.000000 15 H 4.246483 3.787530 2.417383 1.076047 0.000000 16 H 3.784141 2.626027 3.044882 1.059131 1.787124 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 -1.015837 -1.161449 0.274788 2 6 0 -1.417716 0.087149 -0.258233 3 1 0 -1.448882 -2.048638 -0.158319 4 1 0 -0.936586 -1.236667 1.343944 5 1 0 -1.865523 0.089177 -1.236202 6 6 0 -0.912409 1.258721 0.233929 7 1 0 -1.161154 2.188566 -0.246439 8 1 0 -0.674674 1.360020 1.263562 9 6 0 0.873491 -1.267104 -0.273604 10 6 0 1.418946 -0.073265 0.253813 11 1 0 1.200314 -2.198530 0.159968 12 1 0 0.774651 -1.334048 -1.341672 13 1 0 1.879902 -0.122578 1.224133 14 6 0 1.053612 1.151110 -0.231808 15 1 0 1.415135 2.041511 0.252304 16 1 0 0.816297 1.290205 -1.254595 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5841879 4.0586473 2.4612069 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 231.9008143683 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= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair_ts_opt_freeze_c.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999773 0.001401 0.013788 -0.016182 Ang= 2.44 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=4724581. 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) = -231.617384282 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0015 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 -0.000977243 -0.000317587 0.012526357 2 6 0.004080472 0.001053417 0.000725956 3 1 -0.000503624 0.000575899 0.001646438 4 1 -0.000907610 -0.003388799 0.004292781 5 1 -0.000447217 0.000104511 0.001803670 6 6 -0.002548307 0.006823214 -0.017812772 7 1 0.000283838 0.000574430 -0.000564327 8 1 -0.000241003 -0.007107852 -0.006748930 9 6 0.000020587 0.001530218 -0.013390335 10 6 0.003551916 -0.003084656 0.000076214 11 1 -0.000935571 -0.000436015 -0.000973230 12 1 -0.000159599 0.003117350 -0.003759800 13 1 -0.000330464 -0.000185465 -0.002210923 14 6 -0.003383303 -0.007264722 0.016206765 15 1 0.000237967 -0.000475483 0.000172814 16 1 0.002259159 0.008481539 0.008009323 ------------------------------------------------------------------- Cartesian Forces: Max 0.017812772 RMS 0.005369742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007862251 RMS 0.002157865 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.48D-03 DEPred=-8.19D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.78D-01 DXNew= 1.4270D+00 2.0336D+00 Trust test= 1.04D+00 RLast= 6.78D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02028 0.02100 0.02289 0.02710 0.03138 Eigenvalues --- 0.03389 0.04207 0.04627 0.05225 0.05860 Eigenvalues --- 0.06587 0.06779 0.07300 0.07956 0.08691 Eigenvalues --- 0.09635 0.10592 0.11122 0.11566 0.11861 Eigenvalues --- 0.14704 0.14770 0.14879 0.15240 0.15794 Eigenvalues --- 0.18554 0.28948 0.30082 0.31754 0.36521 Eigenvalues --- 0.36544 0.36855 0.36945 0.36948 0.36952 Eigenvalues --- 0.39000 0.41891 0.44609 0.47631 0.49156 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.68830920D-03 EMin= 2.02752700D-02 Quartic linear search produced a step of 0.09546. Iteration 1 RMS(Cart)= 0.01432588 RMS(Int)= 0.00024728 Iteration 2 RMS(Cart)= 0.00019036 RMS(Int)= 0.00015963 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00015963 Iteration 1 RMS(Cart)= 0.00002960 RMS(Int)= 0.00003361 Iteration 2 RMS(Cart)= 0.00001565 RMS(Int)= 0.00003751 Iteration 3 RMS(Cart)= 0.00000843 RMS(Int)= 0.00004234 Iteration 4 RMS(Cart)= 0.00000460 RMS(Int)= 0.00004555 Iteration 5 RMS(Cart)= 0.00000254 RMS(Int)= 0.00004747 Iteration 6 RMS(Cart)= 0.00000142 RMS(Int)= 0.00004858 Iteration 7 RMS(Cart)= 0.00000079 RMS(Int)= 0.00004921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67556 -0.00111 0.00206 -0.00480 -0.00274 2.67282 R2 2.03724 -0.00041 0.00036 -0.00142 -0.00105 2.03619 R3 2.03093 0.00367 0.00291 0.00599 0.00895 2.03989 R4 3.72303 -0.00726 0.00000 0.00000 0.00000 3.72303 R5 4.57008 -0.00517 0.02244 -0.03287 -0.01047 4.55962 R6 2.03263 0.00023 0.00008 0.00081 0.00089 2.03352 R7 2.58426 0.00124 0.00123 0.00302 0.00429 2.58855 R8 4.58770 -0.00550 0.01971 -0.04028 -0.02058 4.56713 R9 2.03287 0.00013 0.00007 0.00024 0.00032 2.03319 R10 2.00607 0.00577 0.00219 0.01528 0.01745 2.02352 R11 3.82348 0.00746 0.00000 0.00000 0.00000 3.82348 R12 4.31136 0.00786 0.02564 0.04947 0.07551 4.38687 R13 4.33681 0.00700 0.02347 0.04406 0.06789 4.40470 R14 2.67311 -0.00053 0.00198 -0.00316 -0.00121 2.67189 R15 2.03736 -0.00053 0.00037 -0.00175 -0.00138 2.03598 R16 2.03092 0.00343 0.00293 0.00629 0.00927 2.04020 R17 2.03217 0.00042 -0.00008 0.00133 0.00125 2.03342 R18 2.58305 0.00209 0.00116 0.00472 0.00587 2.58892 R19 2.03343 -0.00001 0.00025 -0.00012 0.00013 2.03356 R20 2.00147 0.00724 0.00165 0.01956 0.02126 2.02273 A1 2.04933 -0.00109 -0.00166 0.00070 -0.00106 2.04827 A2 2.04561 -0.00055 -0.00442 0.00947 0.00473 2.05034 A3 1.78719 0.00207 -0.00017 0.00026 0.00001 1.78719 A4 1.59225 0.00045 0.00096 -0.00557 -0.00456 1.58769 A5 1.95162 0.00157 -0.00137 0.01270 0.01081 1.96243 A6 1.80211 -0.00130 0.00115 -0.00627 -0.00522 1.79688 A7 1.54093 -0.00161 0.00210 -0.00825 -0.00611 1.53482 A8 2.22100 0.00082 0.00839 -0.01961 -0.01122 2.20979 A9 2.05119 0.00042 -0.00145 0.00395 0.00237 2.05355 A10 2.11197 -0.00046 0.00011 -0.00656 -0.00667 2.10530 A11 2.07081 -0.00001 -0.00040 -0.00141 -0.00187 2.06894 A12 2.08790 -0.00011 -0.00007 -0.00653 -0.00676 2.08114 A13 2.11013 0.00018 -0.00134 -0.00423 -0.00558 2.10455 A14 1.62782 -0.00170 -0.00211 -0.01348 -0.01547 1.61235 A15 1.98495 0.00049 -0.00176 0.00410 0.00197 1.98692 A16 1.44238 0.00101 -0.00083 0.00547 0.00468 1.44706 A17 2.05083 -0.00033 0.01030 0.02217 0.03210 2.08292 A18 1.07921 0.00066 -0.01045 -0.01939 -0.02968 1.04953 A19 1.79337 0.00155 -0.00019 -0.00252 -0.00274 1.79063 A20 1.79784 -0.00072 0.00004 -0.00260 -0.00265 1.79519 A21 1.59930 0.00001 0.00111 -0.00878 -0.00764 1.59166 A22 1.53969 -0.00125 0.00075 -0.00633 -0.00553 1.53416 A23 2.20728 0.00123 0.01027 -0.01379 -0.00348 2.20380 A24 2.05138 -0.00124 -0.00085 -0.00190 -0.00286 2.04852 A25 2.04719 -0.00065 -0.00562 0.00906 0.00312 2.05031 A26 1.95382 0.00158 -0.00115 0.01187 0.01024 1.96406 A27 2.05219 0.00056 -0.00039 0.00397 0.00342 2.05561 A28 2.11818 -0.00114 -0.00098 -0.01021 -0.01155 2.10662 A29 2.06713 0.00049 -0.00065 0.00148 0.00071 2.06785 A30 1.62214 -0.00098 -0.00063 -0.00932 -0.00990 1.61225 A31 1.45508 0.00055 -0.00133 0.00041 -0.00087 1.45421 A32 2.03593 -0.00045 0.01182 0.02351 0.03509 2.07102 A33 2.08468 0.00008 0.00020 -0.00391 -0.00398 2.08070 A34 2.11836 -0.00029 -0.00194 -0.00850 -0.01069 2.10767 A35 1.98348 0.00072 -0.00231 0.00590 0.00325 1.98674 A36 1.09045 0.00024 -0.01142 -0.02192 -0.03311 1.05734 D1 -0.33379 -0.00010 -0.00792 -0.01301 -0.02088 -0.35468 D2 -3.13900 0.00005 -0.00137 0.00047 -0.00083 -3.13983 D3 -2.73388 -0.00064 0.00391 -0.04864 -0.04491 -2.77879 D4 0.74409 -0.00050 0.01046 -0.03516 -0.02486 0.71924 D5 1.62514 -0.00083 -0.00739 -0.02013 -0.02768 1.59746 D6 -1.18006 -0.00068 -0.00083 -0.00665 -0.00763 -1.18769 D7 1.21448 -0.00169 -0.00503 -0.02519 -0.03013 1.18435 D8 -1.59073 -0.00155 0.00152 -0.01171 -0.01008 -1.60081 D9 0.96572 0.00180 -0.00159 0.00697 0.00545 0.97117 D10 3.10549 0.00077 -0.00259 0.00272 0.00006 3.10554 D11 3.10238 0.00092 -0.00302 0.00528 0.00215 3.10454 D12 -1.04104 -0.00010 -0.00403 0.00104 -0.00324 -1.04428 D13 3.04185 -0.00047 -0.00210 0.00482 0.00264 3.04449 D14 -0.59485 0.00097 -0.01069 -0.00946 -0.02004 -0.61489 D15 1.58641 -0.00067 0.00005 0.00610 0.00585 1.59226 D16 0.24033 -0.00040 0.00468 0.01746 0.02208 0.26241 D17 2.88681 0.00104 -0.00390 0.00318 -0.00060 2.88621 D18 -1.21511 -0.00060 0.00683 0.01874 0.02529 -1.18982 D19 1.84962 -0.00242 0.00526 0.00552 0.01062 1.86025 D20 -1.76002 -0.00121 -0.00250 -0.01064 -0.01309 -1.77311 D21 -0.11801 0.00014 0.00058 0.00892 0.00947 -0.10855 D22 -1.97003 0.00035 -0.00147 -0.01520 -0.01664 -1.98667 D23 2.22808 0.00027 -0.00162 -0.01014 -0.01158 2.21651 D24 0.25641 -0.00077 0.00006 -0.01934 -0.01934 0.23707 D25 -1.97122 0.00043 -0.00175 -0.01312 -0.01507 -1.98629 D26 2.22959 0.00025 -0.00201 -0.01015 -0.01214 2.21745 D27 0.25444 -0.00079 0.00024 -0.01905 -0.01886 0.23558 D28 1.64044 -0.00074 -0.00865 -0.02459 -0.03334 1.60710 D29 -1.17598 -0.00054 -0.00045 -0.00855 -0.00906 -1.18503 D30 1.23229 -0.00174 -0.00676 -0.03065 -0.03727 1.19502 D31 -1.58413 -0.00154 0.00144 -0.01461 -0.01299 -1.59712 D32 -0.31828 -0.00031 -0.00818 -0.01890 -0.02704 -0.34532 D33 -3.13470 -0.00011 0.00002 -0.00286 -0.00276 -3.13746 D34 -2.72710 -0.00055 0.00408 -0.04947 -0.04555 -2.77265 D35 0.73967 -0.00035 0.01228 -0.03343 -0.02127 0.71840 D36 1.57393 -0.00044 0.00080 0.01084 0.01140 1.58533 D37 3.04079 -0.00037 -0.00108 0.00609 0.00492 3.04571 D38 -0.58809 0.00102 -0.01270 -0.00767 -0.02017 -0.60826 D39 -1.23979 -0.00025 0.00903 0.02659 0.03538 -1.20441 D40 0.22706 -0.00017 0.00715 0.02184 0.02890 0.25597 D41 2.88137 0.00122 -0.00447 0.00808 0.00381 2.88518 D42 -0.11669 0.00020 0.00046 0.00892 0.00930 -0.10739 D43 1.83664 -0.00180 0.00793 0.00929 0.01687 1.85351 D44 -1.76627 -0.00063 -0.00258 -0.00601 -0.00859 -1.77486 Item Value Threshold Converged? Maximum Force 0.007367 0.000450 NO RMS Force 0.001482 0.000300 NO Maximum Displacement 0.060897 0.001800 NO RMS Displacement 0.014361 0.001200 NO Predicted change in Energy=-9.498318D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543997 -0.420383 -0.182099 2 6 0 -0.586543 0.423021 -0.287274 3 1 0 1.513457 0.033335 -0.305793 4 1 0 0.483175 -1.394595 -0.643023 5 1 0 -0.436200 1.479542 -0.148949 6 6 0 -1.850819 -0.083037 -0.139416 7 1 0 -2.689387 0.591034 -0.133688 8 1 0 -2.088426 -1.066516 -0.490031 9 6 0 0.527517 -0.914036 1.725122 10 6 0 -0.765342 -1.461988 1.890628 11 1 0 1.364860 -1.587185 1.805770 12 1 0 0.723353 0.046044 2.178430 13 1 0 -0.879981 -2.524202 1.762508 14 6 0 -1.878443 -0.668804 1.797035 15 1 0 -2.852696 -1.123960 1.838064 16 1 0 -1.859442 0.344170 2.142350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414395 0.000000 3 H 1.077503 2.135931 0.000000 4 H 1.079462 2.138827 1.792815 0.000000 5 H 2.138130 1.076092 2.432545 3.057780 0.000000 6 C 2.418836 1.369800 3.370398 2.724212 2.107817 7 H 3.388226 2.115128 4.243176 3.777206 2.422093 8 H 2.727995 2.124966 3.770567 2.596955 3.054275 9 C 1.970142 2.660563 2.448307 2.416819 3.189061 10 C 2.663739 2.885912 3.500454 2.825371 3.594552 11 H 2.446808 3.497104 2.665870 2.609798 4.058270 12 H 2.412845 2.817382 2.606874 3.177062 2.969204 13 H 3.199260 3.601921 4.067851 2.986768 4.458764 14 C 3.137977 2.684294 4.052144 3.472448 3.237639 15 H 4.014175 3.470686 4.999874 4.166181 4.070122 16 H 3.429886 2.744005 4.179290 4.033541 2.926557 6 7 8 9 10 6 C 0.000000 7 H 1.075918 0.000000 8 H 1.070803 1.798778 0.000000 9 C 3.134254 4.008601 3.431226 0.000000 10 C 2.683439 3.466223 2.752178 1.413905 0.000000 11 H 4.048061 4.994302 4.179352 1.077393 2.135564 12 H 3.466329 4.158089 4.032936 1.079627 2.138505 13 H 3.243320 4.071143 2.942638 2.138944 1.076037 14 C 2.023296 2.443873 2.330866 2.419494 1.369997 15 H 2.449021 2.618335 2.451007 3.388608 2.115200 16 H 2.321429 2.435180 2.995312 2.730336 2.126646 11 12 13 14 15 11 H 0.000000 12 H 1.793835 0.000000 13 H 2.432937 3.057750 0.000000 14 C 3.370832 2.725034 2.107278 0.000000 15 H 4.243041 3.777947 2.420328 1.076113 0.000000 16 H 3.773531 2.600194 3.054698 1.070383 1.798485 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 -0.973053 -1.194469 0.271834 2 6 0 -1.417706 0.036552 -0.264247 3 1 0 -1.368234 -2.096516 -0.165381 4 1 0 -0.876467 -1.264603 1.344676 5 1 0 -1.839347 0.027089 -1.254249 6 6 0 -0.957027 1.224099 0.239595 7 1 0 -1.239052 2.144003 -0.241900 8 1 0 -0.749698 1.328567 1.284927 9 6 0 0.920335 -1.233135 -0.271345 10 6 0 1.419080 -0.022668 0.262650 11 1 0 1.276428 -2.151256 0.165721 12 1 0 0.815896 -1.298739 -1.343904 13 1 0 1.850161 -0.049294 1.248204 14 6 0 1.008592 1.184525 -0.238427 15 1 0 1.333538 2.090706 0.242475 16 1 0 0.795452 1.300612 -1.280930 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5855249 4.0597808 2.4707386 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 231.8704007582 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= 1.15D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair_ts_opt_freeze_c.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 0.000274 0.001606 -0.018109 Ang= 2.08 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=4724581. 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) = -231.618717285 A.U. after 11 cycles NFock= 11 Conv=0.75D-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 -0.001868350 -0.001799887 0.009889013 2 6 0.004863772 -0.001074862 0.001526333 3 1 0.000087548 -0.000213393 0.001285123 4 1 -0.000338434 0.000898645 0.004263384 5 1 -0.000176901 -0.000263703 0.000812786 6 6 -0.003962621 0.002968809 -0.016728526 7 1 -0.000200899 -0.000062912 -0.000501809 8 1 0.001064251 -0.001117626 -0.002746301 9 6 -0.001296417 0.002585162 -0.010143918 10 6 0.004328673 -0.000165127 -0.001383969 11 1 0.000125489 0.000205203 -0.000978928 12 1 -0.000638167 -0.001072865 -0.004085123 13 1 0.000006749 0.000317316 -0.001065874 14 6 -0.003533996 -0.002216864 0.016122682 15 1 -0.000043860 0.000184596 0.000333595 16 1 0.001583165 0.000827507 0.003401533 ------------------------------------------------------------------- Cartesian Forces: Max 0.016728526 RMS 0.004360104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006444670 RMS 0.001584862 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 Update second derivatives using D2CorX and points 5 6 DE= -1.33D-03 DEPred=-9.50D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 2.4000D+00 5.6107D-01 Trust test= 1.40D+00 RLast= 1.87D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01624 0.02046 0.02294 0.02705 0.03209 Eigenvalues --- 0.03284 0.04006 0.04180 0.04864 0.05232 Eigenvalues --- 0.05803 0.06734 0.07264 0.08020 0.08702 Eigenvalues --- 0.09279 0.10607 0.11017 0.11661 0.11828 Eigenvalues --- 0.14689 0.14749 0.14817 0.15209 0.16242 Eigenvalues --- 0.18575 0.29018 0.29867 0.31034 0.36541 Eigenvalues --- 0.36577 0.36943 0.36945 0.36947 0.36972 Eigenvalues --- 0.40543 0.41912 0.47415 0.47759 0.51831 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.24781068D-04 EMin= 1.62392239D-02 Quartic linear search produced a step of 0.84742. Iteration 1 RMS(Cart)= 0.02010696 RMS(Int)= 0.00036536 Iteration 2 RMS(Cart)= 0.00030138 RMS(Int)= 0.00022637 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00022637 Iteration 1 RMS(Cart)= 0.00003243 RMS(Int)= 0.00003847 Iteration 2 RMS(Cart)= 0.00001756 RMS(Int)= 0.00004295 Iteration 3 RMS(Cart)= 0.00000962 RMS(Int)= 0.00004857 Iteration 4 RMS(Cart)= 0.00000532 RMS(Int)= 0.00005236 Iteration 5 RMS(Cart)= 0.00000296 RMS(Int)= 0.00005464 Iteration 6 RMS(Cart)= 0.00000165 RMS(Int)= 0.00005596 Iteration 7 RMS(Cart)= 0.00000093 RMS(Int)= 0.00005671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67282 -0.00214 -0.00232 -0.00864 -0.01095 2.66187 R2 2.03619 -0.00016 -0.00089 -0.00017 -0.00107 2.03512 R3 2.03989 -0.00043 0.00759 -0.01030 -0.00263 2.03726 R4 3.72303 -0.00606 0.00000 0.00000 0.00000 3.72303 R5 4.55962 -0.00455 -0.00887 -0.03106 -0.03996 4.51966 R6 2.03352 -0.00018 0.00076 -0.00130 -0.00055 2.03297 R7 2.58855 0.00203 0.00363 0.00871 0.01241 2.60095 R8 4.56713 -0.00465 -0.01744 -0.03292 -0.05045 4.51668 R9 2.03319 0.00011 0.00027 0.00047 0.00073 2.03392 R10 2.02352 -0.00032 0.01479 -0.00631 0.00846 2.03199 R11 3.82348 0.00644 0.00000 0.00000 0.00000 3.82347 R12 4.38687 0.00563 0.06399 0.02436 0.08881 4.47568 R13 4.40470 0.00524 0.05753 0.02101 0.07890 4.48360 R14 2.67189 -0.00186 -0.00103 -0.00874 -0.00983 2.66206 R15 2.03598 -0.00010 -0.00117 0.00025 -0.00093 2.03505 R16 2.04020 -0.00063 0.00786 -0.01081 -0.00297 2.03723 R17 2.03342 -0.00019 0.00106 -0.00154 -0.00049 2.03293 R18 2.58892 0.00189 0.00497 0.00709 0.01206 2.60098 R19 2.03356 -0.00003 0.00011 -0.00009 0.00001 2.03357 R20 2.02273 -0.00014 0.01802 -0.00757 0.01047 2.03320 A1 2.04827 -0.00009 -0.00090 0.01288 0.01184 2.06011 A2 2.05034 -0.00105 0.00401 0.00139 0.00498 2.05532 A3 1.78719 0.00129 0.00001 -0.00325 -0.00343 1.78376 A4 1.58769 0.00059 -0.00387 -0.00366 -0.00765 1.58004 A5 1.96243 0.00078 0.00916 0.00486 0.01338 1.97582 A6 1.79688 -0.00145 -0.00443 -0.00900 -0.01344 1.78344 A7 1.53482 -0.00113 -0.00518 -0.00655 -0.01166 1.52316 A8 2.20979 0.00102 -0.00951 -0.01391 -0.02334 2.18645 A9 2.05355 -0.00017 0.00201 -0.00219 -0.00031 2.05325 A10 2.10530 0.00031 -0.00565 0.00520 -0.00065 2.10465 A11 2.06894 -0.00010 -0.00158 -0.00177 -0.00331 2.06563 A12 2.08114 0.00073 -0.00573 0.00706 0.00125 2.08239 A13 2.10455 -0.00010 -0.00473 -0.00827 -0.01263 2.09193 A14 1.61235 -0.00128 -0.01311 -0.01252 -0.02529 1.58706 A15 1.98692 0.00005 0.00167 0.00062 0.00163 1.98855 A16 1.44706 0.00116 0.00397 0.00727 0.01110 1.45816 A17 2.08292 -0.00083 0.02720 0.01070 0.03725 2.12017 A18 1.04953 0.00088 -0.02515 -0.00937 -0.03445 1.01508 A19 1.79063 0.00104 -0.00232 -0.00469 -0.00715 1.78348 A20 1.79519 -0.00122 -0.00224 -0.00796 -0.01021 1.78498 A21 1.59166 0.00033 -0.00647 -0.00534 -0.01190 1.57976 A22 1.53416 -0.00097 -0.00469 -0.00566 -0.01020 1.52396 A23 2.20380 0.00121 -0.00295 -0.01210 -0.01507 2.18873 A24 2.04852 -0.00009 -0.00243 0.01324 0.01072 2.05924 A25 2.05031 -0.00102 0.00264 0.00173 0.00403 2.05434 A26 1.96406 0.00068 0.00867 0.00346 0.01170 1.97576 A27 2.05561 -0.00031 0.00290 -0.00400 -0.00118 2.05443 A28 2.10662 0.00030 -0.00979 0.00532 -0.00486 2.10176 A29 2.06785 0.00003 0.00060 -0.00113 -0.00055 2.06729 A30 1.61225 -0.00113 -0.00839 -0.01195 -0.02008 1.59217 A31 1.45421 0.00091 -0.00073 0.00509 0.00422 1.45843 A32 2.07102 -0.00065 0.02974 0.01354 0.04284 2.11386 A33 2.08070 0.00078 -0.00338 0.00613 0.00256 2.08326 A34 2.10767 -0.00028 -0.00906 -0.00755 -0.01637 2.09130 A35 1.98674 0.00012 0.00276 -0.00012 0.00211 1.98884 A36 1.05734 0.00071 -0.02806 -0.01082 -0.03873 1.01862 D1 -0.35468 0.00001 -0.01770 0.00288 -0.01473 -0.36941 D2 -3.13983 -0.00008 -0.00071 -0.00055 -0.00109 -3.14093 D3 -2.77879 0.00019 -0.03806 -0.02552 -0.06376 -2.84256 D4 0.71924 0.00010 -0.02106 -0.02896 -0.05013 0.66911 D5 1.59746 -0.00096 -0.02346 -0.00439 -0.02804 1.56942 D6 -1.18769 -0.00105 -0.00646 -0.00782 -0.01440 -1.20209 D7 1.18435 -0.00096 -0.02553 -0.00638 -0.03201 1.15234 D8 -1.60081 -0.00106 -0.00854 -0.00981 -0.01838 -1.61918 D9 0.97117 0.00076 0.00462 -0.00610 -0.00149 0.96968 D10 3.10554 0.00059 0.00005 0.00333 0.00332 3.10886 D11 3.10454 0.00060 0.00183 0.00312 0.00478 3.10931 D12 -1.04428 0.00044 -0.00274 0.01256 0.00959 -1.03469 D13 3.04449 -0.00029 0.00223 0.00878 0.01079 3.05528 D14 -0.61489 0.00120 -0.01698 0.00775 -0.00928 -0.62418 D15 1.59226 -0.00088 0.00496 0.00762 0.01230 1.60457 D16 0.26241 -0.00037 0.01871 0.00539 0.02392 0.28633 D17 2.88621 0.00111 -0.00051 0.00436 0.00384 2.89005 D18 -1.18982 -0.00097 0.02143 0.00422 0.02543 -1.16439 D19 1.86025 -0.00230 0.00900 -0.00581 0.00270 1.86294 D20 -1.77311 -0.00069 -0.01110 -0.00481 -0.01618 -1.78930 D21 -0.10855 0.00037 0.00802 0.00998 0.01796 -0.09059 D22 -1.98667 0.00098 -0.01410 -0.00551 -0.01951 -2.00618 D23 2.21651 0.00012 -0.00981 -0.01396 -0.02343 2.19307 D24 0.23707 -0.00049 -0.01639 -0.01989 -0.03668 0.20039 D25 -1.98629 0.00100 -0.01277 -0.00787 -0.02074 -2.00703 D26 2.21745 0.00011 -0.01029 -0.01527 -0.02549 2.19196 D27 0.23558 -0.00046 -0.01598 -0.01941 -0.03588 0.19970 D28 1.60710 -0.00094 -0.02825 -0.00707 -0.03543 1.57167 D29 -1.18503 -0.00101 -0.00767 -0.00739 -0.01508 -1.20011 D30 1.19502 -0.00101 -0.03158 -0.00939 -0.04096 1.15406 D31 -1.59712 -0.00107 -0.01101 -0.00970 -0.02061 -1.61773 D32 -0.34532 -0.00009 -0.02291 -0.00032 -0.02315 -0.36847 D33 -3.13746 -0.00016 -0.00234 -0.00064 -0.00280 -3.14025 D34 -2.77265 0.00022 -0.03860 -0.02734 -0.06605 -2.83870 D35 0.71840 0.00015 -0.01803 -0.02766 -0.04570 0.67270 D36 1.58533 -0.00069 0.00966 0.00923 0.01869 1.60403 D37 3.04571 -0.00029 0.00417 0.00827 0.01219 3.05790 D38 -0.60826 0.00112 -0.01710 0.00492 -0.01209 -0.62035 D39 -1.20441 -0.00069 0.02999 0.00946 0.03932 -1.16509 D40 0.25597 -0.00029 0.02449 0.00850 0.03282 0.28879 D41 2.88518 0.00112 0.00322 0.00514 0.00854 2.89372 D42 -0.10739 0.00035 0.00788 0.00958 0.01740 -0.08999 D43 1.85351 -0.00206 0.01430 -0.00209 0.01146 1.86497 D44 -1.77486 -0.00054 -0.00728 -0.00341 -0.01108 -1.78594 Item Value Threshold Converged? Maximum Force 0.002727 0.000450 NO RMS Force 0.000854 0.000300 NO Maximum Displacement 0.084358 0.001800 NO RMS Displacement 0.020158 0.001200 NO Predicted change in Energy=-7.319513D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541295 -0.419857 -0.180932 2 6 0 -0.587282 0.417157 -0.280321 3 1 0 1.514601 0.027393 -0.292471 4 1 0 0.474858 -1.405697 -0.612141 5 1 0 -0.443800 1.470317 -0.114136 6 6 0 -1.856073 -0.098935 -0.145413 7 1 0 -2.699556 0.569625 -0.144861 8 1 0 -2.077754 -1.080619 -0.524072 9 6 0 0.526753 -0.913775 1.726237 10 6 0 -0.762816 -1.458809 1.882427 11 1 0 1.369227 -1.580889 1.796349 12 1 0 0.716299 0.056434 2.156321 13 1 0 -0.882743 -2.515143 1.717867 14 6 0 -1.875004 -0.652104 1.800704 15 1 0 -2.853887 -1.096929 1.844924 16 1 0 -1.835036 0.354269 2.179153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408601 0.000000 3 H 1.076939 2.137750 0.000000 4 H 1.078071 2.135660 1.799167 0.000000 5 H 2.132518 1.075802 2.439091 3.059967 0.000000 6 C 2.419013 1.376365 3.376244 2.712693 2.111409 7 H 3.388730 2.122097 4.251461 3.767911 2.429121 8 H 2.722824 2.127030 3.766476 2.574735 3.056981 9 C 1.970142 2.653060 2.436559 2.390124 3.164307 10 C 2.652843 2.868369 3.482183 2.785234 3.559187 11 H 2.437849 3.483199 2.640241 2.575153 4.030742 12 H 2.391701 2.786874 2.575793 3.140144 2.915453 13 H 3.165998 3.560679 4.031526 2.915971 4.408265 14 C 3.133580 2.670621 4.041351 3.451315 3.196816 15 H 4.011207 3.456389 4.991617 4.148861 4.029540 16 H 3.437473 2.758597 4.175624 4.027954 2.905215 6 7 8 9 10 6 C 0.000000 7 H 1.076306 0.000000 8 H 1.075281 1.803813 0.000000 9 C 3.137658 4.013795 3.446039 0.000000 10 C 2.675182 3.460549 2.768271 1.408703 0.000000 11 H 4.045885 4.994797 4.185248 1.076903 2.137270 12 H 3.455317 4.150526 4.035359 1.078056 2.135125 13 H 3.202693 4.035635 2.917568 2.133337 1.075781 14 C 2.023296 2.440846 2.372618 2.417117 1.376377 15 H 2.439890 2.600089 2.492948 3.387678 2.122485 16 H 2.368426 2.488938 3.070055 2.718661 2.127193 11 12 13 14 15 11 H 0.000000 12 H 1.799089 0.000000 13 H 2.439336 3.059768 0.000000 14 C 3.374567 2.709860 2.112429 0.000000 15 H 4.251032 3.764763 2.431642 1.076121 0.000000 16 H 3.762802 2.568762 3.058295 1.075922 1.804367 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 -0.907382 -1.243422 0.264532 2 6 0 -1.406529 -0.041105 -0.273469 3 1 0 -1.235543 -2.169772 -0.175904 4 1 0 -0.783605 -1.301837 1.333879 5 1 0 -1.793744 -0.066090 -1.276858 6 6 0 -1.021485 1.172846 0.248494 7 1 0 -1.351496 2.079789 -0.227933 8 1 0 -0.853307 1.271802 1.305921 9 6 0 0.989390 -1.180498 -0.264388 10 6 0 1.407531 0.052211 0.274159 11 1 0 1.379749 -2.082602 0.175553 12 1 0 0.871650 -1.246038 -1.333989 13 1 0 1.797584 0.053555 1.276736 14 6 0 0.938785 1.236038 -0.248569 15 1 0 1.207588 2.164665 0.224118 16 1 0 0.759267 1.320112 -1.306072 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5758986 4.0872521 2.4864212 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 232.0957195583 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= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair_ts_opt_freeze_c.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999624 0.000238 0.002719 -0.027291 Ang= 3.14 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=4724663. 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) = -231.619529072 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0018 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 -0.002878999 -0.001909021 0.007860927 2 6 0.002741237 -0.000818716 0.000048589 3 1 -0.000074333 -0.000198449 0.000518119 4 1 0.000367098 0.001471600 0.001365926 5 1 -0.000138730 0.000173457 -0.000258606 6 6 -0.000706475 0.002440652 -0.012291448 7 1 0.000253938 -0.000135680 -0.000701086 8 1 0.000972445 0.001086591 0.000338411 9 6 -0.002784209 0.002300987 -0.007509640 10 6 0.002740867 0.000600378 -0.000487076 11 1 0.000078122 0.000263280 -0.000631637 12 1 0.000002144 -0.001431877 -0.001546577 13 1 -0.000215325 -0.000083405 0.000265722 14 6 -0.001103281 -0.001881985 0.012495662 15 1 0.000187525 0.000014830 0.000740461 16 1 0.000557978 -0.001892643 -0.000207745 ------------------------------------------------------------------- Cartesian Forces: Max 0.012495662 RMS 0.003210897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005895078 RMS 0.001191236 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 5 6 7 DE= -8.12D-04 DEPred=-7.32D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-01 DXNew= 2.4000D+00 7.3050D-01 Trust test= 1.11D+00 RLast= 2.44D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.01578 0.02036 0.02298 0.02694 0.03043 Eigenvalues --- 0.03286 0.03800 0.04115 0.04821 0.05455 Eigenvalues --- 0.05771 0.06731 0.07194 0.08052 0.08728 Eigenvalues --- 0.09109 0.10596 0.11009 0.11788 0.11844 Eigenvalues --- 0.14663 0.14755 0.14822 0.15250 0.16353 Eigenvalues --- 0.18635 0.29162 0.29618 0.30783 0.36541 Eigenvalues --- 0.36581 0.36940 0.36946 0.36949 0.36960 Eigenvalues --- 0.40328 0.41838 0.47440 0.47800 0.54495 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-5.97200778D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14211 -0.14211 Iteration 1 RMS(Cart)= 0.00540453 RMS(Int)= 0.00004538 Iteration 2 RMS(Cart)= 0.00002261 RMS(Int)= 0.00004034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004034 Iteration 1 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000392 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000438 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66187 -0.00232 -0.00156 -0.00626 -0.00782 2.65405 R2 2.03512 -0.00020 -0.00015 -0.00063 -0.00078 2.03434 R3 2.03726 -0.00074 -0.00037 -0.00304 -0.00340 2.03386 R4 3.72303 -0.00378 0.00000 0.00000 0.00000 3.72303 R5 4.51966 -0.00255 -0.00568 -0.01453 -0.02021 4.49945 R6 2.03297 0.00011 -0.00008 0.00040 0.00032 2.03329 R7 2.60095 -0.00031 0.00176 0.00022 0.00200 2.60295 R8 4.51668 -0.00249 -0.00717 -0.01312 -0.02029 4.49639 R9 2.03392 -0.00028 0.00010 -0.00084 -0.00074 2.03319 R10 2.03199 -0.00167 0.00120 -0.00141 -0.00022 2.03177 R11 3.82347 0.00590 0.00000 0.00000 0.00000 3.82347 R12 4.47568 0.00285 0.01262 -0.00250 0.01015 4.48582 R13 4.48360 0.00279 0.01121 -0.00393 0.00732 4.49092 R14 2.66206 -0.00218 -0.00140 -0.00578 -0.00719 2.65488 R15 2.03505 -0.00014 -0.00013 -0.00050 -0.00063 2.03442 R16 2.03723 -0.00069 -0.00042 -0.00294 -0.00336 2.03387 R17 2.03293 0.00007 -0.00007 0.00033 0.00026 2.03319 R18 2.60098 -0.00049 0.00171 0.00031 0.00202 2.60300 R19 2.03357 -0.00015 0.00000 -0.00044 -0.00043 2.03314 R20 2.03320 -0.00214 0.00149 -0.00253 -0.00103 2.03217 A1 2.06011 -0.00050 0.00168 0.00131 0.00296 2.06307 A2 2.05532 -0.00055 0.00071 0.00248 0.00311 2.05842 A3 1.78376 0.00118 -0.00049 0.00222 0.00172 1.78548 A4 1.58004 0.00073 -0.00109 0.00043 -0.00068 1.57936 A5 1.97582 0.00026 0.00190 0.00108 0.00284 1.97866 A6 1.78344 -0.00078 -0.00191 -0.00330 -0.00522 1.77822 A7 1.52316 -0.00058 -0.00166 -0.00270 -0.00433 1.51883 A8 2.18645 0.00090 -0.00332 -0.00526 -0.00858 2.17787 A9 2.05325 0.00045 -0.00004 0.00444 0.00439 2.05764 A10 2.10465 -0.00069 -0.00009 -0.00568 -0.00579 2.09886 A11 2.06563 0.00020 -0.00047 0.00168 0.00122 2.06685 A12 2.08239 0.00011 0.00018 -0.00170 -0.00155 2.08084 A13 2.09193 0.00037 -0.00179 -0.00357 -0.00532 2.08661 A14 1.58706 -0.00024 -0.00359 0.00094 -0.00260 1.58446 A15 1.98855 -0.00002 0.00023 0.00157 0.00170 1.99025 A16 1.45816 0.00117 0.00158 0.00792 0.00947 1.46763 A17 2.12017 -0.00173 0.00529 -0.00128 0.00392 2.12409 A18 1.01508 0.00161 -0.00490 0.00167 -0.00324 1.01184 A19 1.78348 0.00117 -0.00102 0.00274 0.00170 1.78519 A20 1.78498 -0.00090 -0.00145 -0.00416 -0.00563 1.77936 A21 1.57976 0.00069 -0.00169 0.00080 -0.00091 1.57885 A22 1.52396 -0.00063 -0.00145 -0.00293 -0.00433 1.51963 A23 2.18873 0.00083 -0.00214 -0.00640 -0.00855 2.18018 A24 2.05924 -0.00040 0.00152 0.00200 0.00350 2.06274 A25 2.05434 -0.00044 0.00057 0.00313 0.00363 2.05797 A26 1.97576 0.00017 0.00166 0.00050 0.00204 1.97780 A27 2.05443 0.00028 -0.00017 0.00347 0.00330 2.05773 A28 2.10176 -0.00031 -0.00069 -0.00304 -0.00378 2.09799 A29 2.06729 0.00000 -0.00008 0.00027 0.00021 2.06750 A30 1.59217 -0.00067 -0.00285 -0.00255 -0.00536 1.58681 A31 1.45843 0.00128 0.00060 0.00905 0.00962 1.46805 A32 2.11386 -0.00142 0.00609 0.00036 0.00636 2.12022 A33 2.08326 0.00019 0.00036 -0.00129 -0.00095 2.08231 A34 2.09130 0.00042 -0.00233 -0.00360 -0.00589 2.08541 A35 1.98884 -0.00012 0.00030 0.00178 0.00198 1.99082 A36 1.01862 0.00157 -0.00550 0.00100 -0.00451 1.01410 D1 -0.36941 -0.00010 -0.00209 0.00650 0.00443 -0.36498 D2 -3.14093 -0.00004 -0.00016 0.00476 0.00464 -3.13629 D3 -2.84256 0.00099 -0.00906 -0.00132 -0.01042 -2.85297 D4 0.66911 0.00105 -0.00712 -0.00306 -0.01021 0.65890 D5 1.56942 -0.00049 -0.00398 0.00452 0.00050 1.56992 D6 -1.20209 -0.00042 -0.00205 0.00277 0.00071 -1.20139 D7 1.15234 -0.00037 -0.00455 0.00365 -0.00089 1.15144 D8 -1.61918 -0.00030 -0.00261 0.00190 -0.00069 -1.61987 D9 0.96968 0.00101 -0.00021 0.00385 0.00365 0.97332 D10 3.10886 0.00068 0.00047 0.00548 0.00593 3.11479 D11 3.10931 0.00062 0.00068 0.00486 0.00550 3.11482 D12 -1.03469 0.00030 0.00136 0.00649 0.00779 -1.02690 D13 3.05528 -0.00005 0.00153 0.00682 0.00832 3.06360 D14 -0.62418 0.00090 -0.00132 -0.00034 -0.00167 -0.62584 D15 1.60457 -0.00125 0.00175 -0.00289 -0.00116 1.60340 D16 0.28633 -0.00004 0.00340 0.00451 0.00789 0.29421 D17 2.89005 0.00091 0.00055 -0.00265 -0.00210 2.88795 D18 -1.16439 -0.00124 0.00361 -0.00520 -0.00160 -1.16599 D19 1.86294 -0.00128 0.00038 0.00231 0.00261 1.86556 D20 -1.78930 -0.00034 -0.00230 -0.00535 -0.00769 -1.79699 D21 -0.09059 0.00024 0.00255 0.00522 0.00777 -0.08282 D22 -2.00618 0.00035 -0.00277 -0.00713 -0.00990 -2.01608 D23 2.19307 0.00026 -0.00333 -0.00495 -0.00823 2.18484 D24 0.20039 -0.00018 -0.00521 -0.01152 -0.01680 0.18359 D25 -2.00703 0.00050 -0.00295 -0.00498 -0.00794 -2.01497 D26 2.19196 0.00028 -0.00362 -0.00363 -0.00721 2.18475 D27 0.19970 -0.00014 -0.00510 -0.01130 -0.01650 0.18320 D28 1.57167 -0.00057 -0.00504 0.00394 -0.00112 1.57055 D29 -1.20011 -0.00048 -0.00214 0.00176 -0.00040 -1.20051 D30 1.15406 -0.00041 -0.00582 0.00341 -0.00240 1.15166 D31 -1.61773 -0.00032 -0.00293 0.00123 -0.00167 -1.61940 D32 -0.36847 -0.00007 -0.00329 0.00633 0.00307 -0.36540 D33 -3.14025 0.00003 -0.00040 0.00415 0.00379 -3.13646 D34 -2.83870 0.00088 -0.00939 -0.00238 -0.01181 -2.85051 D35 0.67270 0.00097 -0.00649 -0.00456 -0.01108 0.66162 D36 1.60403 -0.00129 0.00266 -0.00363 -0.00099 1.60304 D37 3.05790 -0.00021 0.00173 0.00538 0.00707 3.06497 D38 -0.62035 0.00077 -0.00172 -0.00051 -0.00224 -0.62259 D39 -1.16509 -0.00125 0.00559 -0.00648 -0.00090 -1.16599 D40 0.28879 -0.00017 0.00466 0.00253 0.00717 0.29595 D41 2.89372 0.00081 0.00121 -0.00337 -0.00215 2.89157 D42 -0.08999 0.00019 0.00247 0.00501 0.00750 -0.08249 D43 1.86497 -0.00162 0.00163 -0.00156 -0.00003 1.86494 D44 -1.78594 -0.00062 -0.00158 -0.00794 -0.00957 -1.79551 Item Value Threshold Converged? Maximum Force 0.002769 0.000450 NO RMS Force 0.000544 0.000300 NO Maximum Displacement 0.019642 0.001800 NO RMS Displacement 0.005411 0.001200 NO Predicted change in Energy=-8.133612D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.537465 -0.417294 -0.180529 2 6 0 -0.585549 0.420237 -0.280047 3 1 0 1.513143 0.025173 -0.286296 4 1 0 0.468731 -1.405162 -0.602135 5 1 0 -0.444067 1.473825 -0.113763 6 6 0 -1.853676 -0.100290 -0.145142 7 1 0 -2.698435 0.565994 -0.151881 8 1 0 -2.067360 -1.082152 -0.527595 9 6 0 0.522192 -0.915098 1.725623 10 6 0 -0.762824 -1.461112 1.881660 11 1 0 1.367744 -1.578387 1.789564 12 1 0 0.710855 0.057467 2.146215 13 1 0 -0.884733 -2.517088 1.715376 14 6 0 -1.874265 -0.651394 1.801543 15 1 0 -2.853390 -1.094458 1.852067 16 1 0 -1.826748 0.352177 2.184977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404464 0.000000 3 H 1.076528 2.135562 0.000000 4 H 1.076271 2.132446 1.799002 0.000000 5 H 2.131711 1.075972 2.441114 3.059456 0.000000 6 C 2.412322 1.377423 3.372112 2.702796 2.113249 7 H 3.382118 2.121782 4.248288 3.757542 2.430593 8 H 2.710646 2.124669 3.755582 2.557664 3.056036 9 C 1.970142 2.651965 2.431854 2.379386 3.166062 10 C 2.651967 2.871215 3.476939 2.772921 3.563309 11 H 2.432852 3.477520 2.627117 2.560949 4.027569 12 H 2.381008 2.774709 2.561605 3.122712 2.906443 13 H 3.166424 3.563580 4.027356 2.905013 4.412179 14 C 3.130472 2.672490 4.036255 3.440271 3.198503 15 H 4.010971 3.461692 4.989266 4.141995 4.033038 16 H 3.431794 2.760716 4.167613 4.015652 2.907594 6 7 8 9 10 6 C 0.000000 7 H 1.075917 0.000000 8 H 1.075167 1.804384 0.000000 9 C 3.131840 4.011370 3.436666 0.000000 10 C 2.673897 3.462808 2.765851 1.404900 0.000000 11 H 4.037996 4.990130 4.173178 1.076569 2.135780 12 H 3.442677 4.142838 4.020754 1.076277 2.132557 13 H 3.200202 4.035042 2.913514 2.132115 1.075917 14 C 2.023296 2.444823 2.376494 2.412117 1.377448 15 H 2.444717 2.607090 2.506149 3.382707 2.122681 16 H 2.373796 2.503290 3.077863 2.708230 2.124136 11 12 13 14 15 11 H 0.000000 12 H 1.798533 0.000000 13 H 2.441376 3.059388 0.000000 14 C 3.371955 2.702615 2.113625 0.000000 15 H 4.249243 3.757298 2.432728 1.075892 0.000000 16 H 3.753427 2.554953 3.056240 1.075377 1.804876 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 -0.934986 -1.219410 0.264030 2 6 0 -1.408842 -0.011814 -0.274202 3 1 0 -1.276849 -2.140982 -0.174998 4 1 0 -0.801517 -1.278236 1.330372 5 1 0 -1.798110 -0.026154 -1.277187 6 6 0 -0.994118 1.192152 0.250932 7 1 0 -1.309890 2.106947 -0.219213 8 1 0 -0.825611 1.279227 1.309236 9 6 0 0.962999 -1.198061 -0.263848 10 6 0 1.409274 0.020454 0.274484 11 1 0 1.326690 -2.111405 0.174938 12 1 0 0.832853 -1.260094 -1.330425 13 1 0 1.799174 0.015089 1.277254 14 6 0 0.965815 1.214020 -0.250977 15 1 0 1.260326 2.137114 0.216680 16 1 0 0.792083 1.294445 -1.309175 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5931437 4.0850345 2.4912082 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 232.2874594232 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= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair_ts_opt_freeze_c.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.000021 -0.000457 0.010996 Ang= -1.26 deg. Keep R1 ints in memory in canonical form, NReq=4724663. 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) = -231.619630552 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0016 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 -0.000844280 -0.001829461 0.007201143 2 6 0.001418413 -0.000430956 0.000323287 3 1 0.000193507 -0.000195091 0.000236033 4 1 0.000365043 0.000736168 0.000115619 5 1 -0.000032732 -0.000036507 -0.000338227 6 6 -0.001181376 0.002438056 -0.011187471 7 1 -0.000182333 -0.000183591 -0.000443161 8 1 0.000500514 0.000995542 0.000468347 9 6 -0.001028586 0.001819804 -0.006892220 10 6 0.001627606 0.000263515 -0.000545041 11 1 0.000209212 0.000128554 -0.000359987 12 1 0.000140425 -0.000715089 -0.000282265 13 1 -0.000042260 0.000014632 0.000361713 14 6 -0.001152069 -0.001859650 0.011193718 15 1 -0.000065826 0.000169264 0.000472320 16 1 0.000074743 -0.001315190 -0.000323807 ------------------------------------------------------------------- Cartesian Forces: Max 0.011193718 RMS 0.002818765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005124390 RMS 0.000974713 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 5 6 7 8 DE= -1.01D-04 DEPred=-8.13D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 6.28D-02 DXNew= 2.4000D+00 1.8838D-01 Trust test= 1.25D+00 RLast= 6.28D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01578 0.02084 0.02297 0.02664 0.02704 Eigenvalues --- 0.03312 0.03667 0.04112 0.04889 0.05236 Eigenvalues --- 0.05771 0.06707 0.07171 0.08118 0.08691 Eigenvalues --- 0.09012 0.10604 0.11012 0.11773 0.11842 Eigenvalues --- 0.14539 0.14755 0.14791 0.15258 0.17250 Eigenvalues --- 0.18628 0.29233 0.29603 0.30561 0.36542 Eigenvalues --- 0.36588 0.36944 0.36946 0.36950 0.37024 Eigenvalues --- 0.39828 0.41817 0.46058 0.48011 0.52337 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.05517275D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.33176 -0.32829 -0.00347 Iteration 1 RMS(Cart)= 0.00359814 RMS(Int)= 0.00001579 Iteration 2 RMS(Cart)= 0.00001171 RMS(Int)= 0.00001195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001195 Iteration 1 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65405 -0.00017 -0.00263 -0.00075 -0.00339 2.65067 R2 2.03434 0.00007 -0.00026 0.00027 0.00000 2.03435 R3 2.03386 -0.00015 -0.00114 -0.00116 -0.00230 2.03156 R4 3.72303 -0.00337 0.00000 0.00000 0.00000 3.72302 R5 4.49945 -0.00163 -0.00684 -0.00203 -0.00887 4.49058 R6 2.03329 -0.00009 0.00010 -0.00030 -0.00020 2.03309 R7 2.60295 0.00063 0.00071 0.00269 0.00340 2.60635 R8 4.49639 -0.00157 -0.00691 -0.00086 -0.00776 4.48862 R9 2.03319 0.00003 -0.00024 0.00022 -0.00002 2.03317 R10 2.03177 -0.00148 -0.00004 -0.00205 -0.00210 2.02967 R11 3.82347 0.00512 0.00000 0.00000 0.00000 3.82348 R12 4.48582 0.00242 0.00368 0.00041 0.00409 4.48992 R13 4.49092 0.00238 0.00270 -0.00098 0.00173 4.49266 R14 2.65488 -0.00042 -0.00242 -0.00152 -0.00394 2.65094 R15 2.03442 0.00006 -0.00021 0.00018 -0.00003 2.03439 R16 2.03387 -0.00010 -0.00113 -0.00110 -0.00222 2.03165 R17 2.03319 -0.00007 0.00008 -0.00014 -0.00006 2.03313 R18 2.60300 0.00055 0.00071 0.00260 0.00332 2.60632 R19 2.03314 0.00001 -0.00014 0.00009 -0.00005 2.03309 R20 2.03217 -0.00163 -0.00031 -0.00216 -0.00246 2.02971 A1 2.06307 -0.00012 0.00102 0.00190 0.00292 2.06599 A2 2.05842 -0.00063 0.00105 0.00033 0.00136 2.05978 A3 1.78548 0.00084 0.00056 0.00030 0.00085 1.78633 A4 1.57936 0.00058 -0.00025 0.00243 0.00217 1.58153 A5 1.97866 -0.00001 0.00099 -0.00177 -0.00082 1.97784 A6 1.77822 -0.00057 -0.00178 -0.00103 -0.00282 1.77540 A7 1.51883 -0.00046 -0.00148 -0.00232 -0.00379 1.51504 A8 2.17787 0.00104 -0.00293 -0.00045 -0.00339 2.17449 A9 2.05764 -0.00001 0.00146 0.00021 0.00166 2.05930 A10 2.09886 0.00003 -0.00192 0.00217 0.00024 2.09910 A11 2.06685 -0.00001 0.00039 -0.00082 -0.00042 2.06643 A12 2.08084 0.00052 -0.00051 0.00172 0.00121 2.08205 A13 2.08661 0.00021 -0.00181 -0.00153 -0.00334 2.08327 A14 1.58446 -0.00029 -0.00095 -0.00207 -0.00301 1.58144 A15 1.99025 -0.00019 0.00057 -0.00099 -0.00045 1.98980 A16 1.46763 0.00097 0.00318 0.00493 0.00810 1.47573 A17 2.12409 -0.00147 0.00143 -0.00024 0.00115 2.12524 A18 1.01184 0.00142 -0.00119 0.00034 -0.00086 1.01098 A19 1.78519 0.00089 0.00054 0.00039 0.00093 1.78611 A20 1.77936 -0.00066 -0.00190 -0.00146 -0.00337 1.77599 A21 1.57885 0.00062 -0.00034 0.00260 0.00225 1.58110 A22 1.51963 -0.00052 -0.00147 -0.00271 -0.00417 1.51546 A23 2.18018 0.00096 -0.00289 -0.00138 -0.00427 2.17590 A24 2.06274 -0.00012 0.00120 0.00172 0.00291 2.06565 A25 2.05797 -0.00059 0.00122 0.00055 0.00175 2.05972 A26 1.97780 0.00001 0.00072 -0.00116 -0.00048 1.97731 A27 2.05773 -0.00007 0.00109 0.00026 0.00135 2.05908 A28 2.09799 0.00017 -0.00127 0.00230 0.00102 2.09901 A29 2.06750 -0.00008 0.00007 -0.00094 -0.00088 2.06662 A30 1.58681 -0.00044 -0.00185 -0.00279 -0.00463 1.58218 A31 1.46805 0.00099 0.00321 0.00488 0.00808 1.47613 A32 2.12022 -0.00134 0.00226 0.00081 0.00304 2.12326 A33 2.08231 0.00042 -0.00030 0.00045 0.00014 2.08245 A34 2.08541 0.00031 -0.00201 -0.00031 -0.00232 2.08309 A35 1.99082 -0.00022 0.00066 -0.00135 -0.00072 1.99009 A36 1.01410 0.00139 -0.00163 -0.00027 -0.00191 1.01219 D1 -0.36498 -0.00015 0.00142 0.00605 0.00748 -0.35750 D2 -3.13629 -0.00018 0.00153 0.00159 0.00313 -3.13316 D3 -2.85297 0.00104 -0.00368 0.00599 0.00231 -2.85067 D4 0.65890 0.00100 -0.00356 0.00153 -0.00204 0.65686 D5 1.56992 -0.00034 0.00007 0.00582 0.00588 1.57581 D6 -1.20139 -0.00038 0.00018 0.00136 0.00154 -1.19985 D7 1.15144 -0.00035 -0.00041 0.00468 0.00429 1.15573 D8 -1.61987 -0.00038 -0.00029 0.00022 -0.00006 -1.61993 D9 0.97332 0.00031 0.00120 -0.00503 -0.00382 0.96951 D10 3.11479 0.00026 0.00198 -0.00357 -0.00159 3.11320 D11 3.11482 0.00028 0.00184 -0.00324 -0.00140 3.11341 D12 -1.02690 0.00024 0.00262 -0.00178 0.00082 -1.02608 D13 3.06360 -0.00013 0.00280 0.00551 0.00830 3.07190 D14 -0.62584 0.00088 -0.00058 0.00361 0.00302 -0.62282 D15 1.60340 -0.00105 -0.00034 0.00110 0.00076 1.60416 D16 0.29421 -0.00016 0.00270 0.00081 0.00350 0.29771 D17 2.88795 0.00085 -0.00068 -0.00109 -0.00177 2.88618 D18 -1.16599 -0.00108 -0.00044 -0.00360 -0.00404 -1.17003 D19 1.86556 -0.00140 0.00088 -0.00248 -0.00161 1.86394 D20 -1.79699 -0.00023 -0.00261 -0.00346 -0.00607 -1.80306 D21 -0.08282 0.00009 0.00264 0.00211 0.00474 -0.07808 D22 -2.01608 0.00069 -0.00335 -0.00083 -0.00419 -2.02027 D23 2.18484 0.00018 -0.00281 -0.00259 -0.00538 2.17946 D24 0.18359 0.00004 -0.00570 -0.00449 -0.01020 0.17339 D25 -2.01497 0.00063 -0.00270 -0.00221 -0.00492 -2.01989 D26 2.18475 0.00019 -0.00248 -0.00277 -0.00523 2.17952 D27 0.18320 0.00006 -0.00560 -0.00437 -0.01000 0.17320 D28 1.57055 -0.00039 -0.00050 0.00576 0.00526 1.57581 D29 -1.20051 -0.00043 -0.00018 0.00117 0.00097 -1.19954 D30 1.15166 -0.00037 -0.00094 0.00481 0.00388 1.15554 D31 -1.61940 -0.00041 -0.00063 0.00021 -0.00041 -1.61981 D32 -0.36540 -0.00011 0.00094 0.00653 0.00747 -0.35793 D33 -3.13646 -0.00016 0.00125 0.00193 0.00318 -3.13328 D34 -2.85051 0.00097 -0.00415 0.00522 0.00106 -2.84945 D35 0.66162 0.00093 -0.00383 0.00062 -0.00323 0.65839 D36 1.60304 -0.00104 -0.00026 0.00114 0.00088 1.60392 D37 3.06497 -0.00016 0.00239 0.00516 0.00754 3.07251 D38 -0.62259 0.00080 -0.00079 0.00231 0.00152 -0.62108 D39 -1.16599 -0.00109 -0.00016 -0.00374 -0.00389 -1.16988 D40 0.29595 -0.00022 0.00249 0.00028 0.00276 0.29872 D41 2.89157 0.00075 -0.00068 -0.00257 -0.00325 2.88832 D42 -0.08249 0.00008 0.00255 0.00201 0.00457 -0.07792 D43 1.86494 -0.00143 0.00003 -0.00162 -0.00161 1.86333 D44 -1.79551 -0.00033 -0.00322 -0.00381 -0.00703 -1.80254 Item Value Threshold Converged? Maximum Force 0.001306 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.014363 0.001800 NO RMS Displacement 0.003598 0.001200 NO Predicted change in Energy=-2.740027D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.537376 -0.414354 -0.179767 2 6 0 -0.585169 0.420849 -0.278852 3 1 0 1.513998 0.027116 -0.280922 4 1 0 0.470956 -1.401586 -0.600128 5 1 0 -0.446113 1.475098 -0.115414 6 6 0 -1.854532 -0.101799 -0.145397 7 1 0 -2.701240 0.561873 -0.159482 8 1 0 -2.062612 -1.083778 -0.527524 9 6 0 0.521063 -0.917952 1.724852 10 6 0 -0.762972 -1.461084 1.880278 11 1 0 1.367188 -1.580957 1.783698 12 1 0 0.712407 0.053661 2.143418 13 1 0 -0.887535 -2.517087 1.716356 14 6 0 -1.875210 -0.649263 1.802317 15 1 0 -2.854654 -1.090720 1.859659 16 1 0 -1.823873 0.352421 2.186542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402672 0.000000 3 H 1.076530 2.135775 0.000000 4 H 1.075055 2.130701 1.797503 0.000000 5 H 2.131061 1.075867 2.442556 3.057985 0.000000 6 C 2.412487 1.379221 3.373719 2.702613 2.114509 7 H 3.382612 2.124121 4.250758 3.756617 2.433418 8 H 2.707213 2.123340 3.753270 2.554455 3.054627 9 C 1.970140 2.651597 2.429444 2.375277 3.169968 10 C 2.651478 2.869691 3.474207 2.771016 3.564316 11 H 2.429968 3.474627 2.621088 2.553043 4.029163 12 H 2.376313 2.772350 2.553561 3.114978 2.909463 13 H 3.169723 3.564232 4.028578 2.907910 4.414496 14 C 3.131200 2.672191 4.035356 3.441254 3.198894 15 H 4.015296 3.465347 4.991669 4.148116 4.035518 16 H 3.429702 2.759933 4.163602 4.013516 2.908200 6 7 8 9 10 6 C 0.000000 7 H 1.075906 0.000000 8 H 1.074058 1.803182 0.000000 9 C 3.131674 4.015449 3.431628 0.000000 10 C 2.672548 3.465524 2.762053 1.402817 0.000000 11 H 4.035937 4.991971 4.165628 1.076553 2.135714 12 H 3.442676 4.149050 4.016022 1.075101 2.130831 13 H 3.199191 4.035876 2.910357 2.131069 1.075886 14 C 2.023298 2.449047 2.377411 2.412533 1.379204 15 H 2.449175 2.613719 2.515158 3.382822 2.124319 16 H 2.375961 2.513458 3.079905 2.706609 2.123231 11 12 13 14 15 11 H 0.000000 12 H 1.797252 0.000000 13 H 2.442263 3.057932 0.000000 14 C 3.373654 2.703001 2.114630 0.000000 15 H 4.250888 3.756868 2.434054 1.075864 0.000000 16 H 3.752746 2.554180 3.054813 1.074074 1.803336 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 -0.943960 -1.212876 0.261569 2 6 0 -1.408295 -0.002701 -0.274489 3 1 0 -1.287921 -2.132941 -0.178986 4 1 0 -0.809638 -1.274976 1.326390 5 1 0 -1.800908 -0.011804 -1.276119 6 6 0 -0.985183 1.199245 0.253293 7 1 0 -1.299903 2.117684 -0.210381 8 1 0 -0.815365 1.279425 1.310806 9 6 0 0.955455 -1.204150 -0.261493 10 6 0 1.408361 0.010541 0.274508 11 1 0 1.308549 -2.120709 0.179199 12 1 0 0.822933 -1.267947 -1.326486 13 1 0 1.800915 0.005037 1.276207 14 6 0 0.973644 1.208301 -0.253315 15 1 0 1.279831 2.129973 0.209560 16 1 0 0.801379 1.286093 -1.310627 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5929414 4.0869765 2.4913178 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 232.3154790988 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair_ts_opt_freeze_c.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000057 -0.000096 0.003405 Ang= -0.39 deg. Keep R1 ints in memory in canonical form, NReq=4724663. 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) = -231.619664391 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0016 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 -0.000334528 -0.001612101 0.006722928 2 6 0.000093709 0.000003557 -0.000099695 3 1 0.000043004 0.000041525 0.000122610 4 1 0.000215460 -0.000020461 -0.000325350 5 1 0.000030945 -0.000001527 -0.000190607 6 6 0.000007394 0.002847586 -0.010235398 7 1 -0.000054621 -0.000060381 -0.000175405 8 1 0.000130750 0.000211776 0.000185661 9 6 -0.000350608 0.001636919 -0.006548279 10 6 0.000166697 0.000002983 0.000041892 11 1 0.000025238 -0.000054128 -0.000191314 12 1 0.000192041 -0.000010621 0.000214204 13 1 0.000010011 0.000005336 0.000221043 14 6 -0.000160152 -0.002743757 0.010156306 15 1 -0.000042257 0.000055820 0.000174704 16 1 0.000026919 -0.000302527 -0.000073301 ------------------------------------------------------------------- Cartesian Forces: Max 0.010235398 RMS 0.002573354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004771607 RMS 0.000854401 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 5 6 7 8 9 DE= -3.38D-05 DEPred=-2.74D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-02 DXNew= 2.4000D+00 1.1454D-01 Trust test= 1.23D+00 RLast= 3.82D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01378 0.01777 0.02296 0.02680 0.02789 Eigenvalues --- 0.03472 0.03753 0.04111 0.04804 0.04893 Eigenvalues --- 0.05778 0.06693 0.07163 0.08114 0.08604 Eigenvalues --- 0.08929 0.10608 0.10920 0.11748 0.11864 Eigenvalues --- 0.14123 0.14801 0.14823 0.15267 0.17438 Eigenvalues --- 0.18633 0.29261 0.29600 0.31228 0.36544 Eigenvalues --- 0.36592 0.36944 0.36946 0.36952 0.37034 Eigenvalues --- 0.39453 0.41763 0.45659 0.47991 0.53426 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-4.98520342D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38454 -0.35935 -0.08501 0.05982 Iteration 1 RMS(Cart)= 0.00316550 RMS(Int)= 0.00001832 Iteration 2 RMS(Cart)= 0.00000686 RMS(Int)= 0.00001715 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001715 Iteration 1 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65067 0.00027 -0.00084 -0.00003 -0.00087 2.64980 R2 2.03435 0.00004 0.00005 0.00010 0.00015 2.03449 R3 2.03156 0.00051 -0.00081 0.00074 -0.00008 2.03148 R4 3.72302 -0.00295 0.00000 0.00000 0.00000 3.72302 R5 4.49058 -0.00122 -0.00153 0.00078 -0.00075 4.48983 R6 2.03309 -0.00003 -0.00004 -0.00007 -0.00010 2.03299 R7 2.60635 -0.00024 0.00061 0.00004 0.00065 2.60700 R8 4.48862 -0.00117 -0.00048 0.00115 0.00068 4.48931 R9 2.03317 0.00001 -0.00007 0.00005 -0.00002 2.03315 R10 2.02967 -0.00053 -0.00132 0.00017 -0.00115 2.02853 R11 3.82348 0.00477 0.00000 0.00000 0.00001 3.82349 R12 4.48992 0.00220 -0.00348 0.00279 -0.00070 4.48922 R13 4.49266 0.00216 -0.00387 0.00180 -0.00207 4.49058 R14 2.65094 0.00021 -0.00111 -0.00006 -0.00116 2.64978 R15 2.03439 0.00004 0.00003 0.00011 0.00014 2.03453 R16 2.03165 0.00052 -0.00076 0.00063 -0.00013 2.03151 R17 2.03313 -0.00004 0.00001 -0.00014 -0.00013 2.03300 R18 2.60632 -0.00026 0.00061 0.00000 0.00060 2.60692 R19 2.03309 0.00002 -0.00003 0.00010 0.00006 2.03315 R20 2.02971 -0.00056 -0.00160 0.00022 -0.00138 2.02832 A1 2.06599 -0.00030 0.00049 -0.00079 -0.00029 2.06570 A2 2.05978 -0.00051 0.00030 0.00013 0.00046 2.06024 A3 1.78633 0.00082 0.00058 0.00105 0.00163 1.78796 A4 1.58153 0.00047 0.00128 0.00226 0.00354 1.58507 A5 1.97784 0.00011 -0.00104 -0.00015 -0.00114 1.97670 A6 1.77540 -0.00039 -0.00041 -0.00018 -0.00059 1.77480 A7 1.51504 -0.00038 -0.00087 -0.00161 -0.00249 1.51255 A8 2.17449 0.00095 -0.00012 0.00024 0.00010 2.17459 A9 2.05930 0.00000 0.00077 -0.00001 0.00076 2.06006 A10 2.09910 -0.00017 -0.00001 -0.00033 -0.00033 2.09877 A11 2.06643 0.00015 0.00007 0.00031 0.00037 2.06679 A12 2.08205 0.00025 0.00035 0.00026 0.00060 2.08265 A13 2.08327 0.00037 -0.00066 -0.00030 -0.00099 2.08228 A14 1.58144 -0.00021 0.00029 -0.00175 -0.00149 1.57996 A15 1.98980 -0.00011 -0.00023 -0.00019 -0.00037 1.98943 A16 1.47573 0.00075 0.00269 0.00153 0.00424 1.47997 A17 2.12524 -0.00140 -0.00169 0.00094 -0.00072 2.12452 A18 1.01098 0.00138 0.00165 -0.00079 0.00087 1.01185 A19 1.78611 0.00085 0.00083 0.00101 0.00185 1.78796 A20 1.77599 -0.00044 -0.00083 -0.00038 -0.00121 1.77478 A21 1.58110 0.00050 0.00155 0.00232 0.00388 1.58498 A22 1.51546 -0.00042 -0.00110 -0.00182 -0.00294 1.51252 A23 2.17590 0.00091 -0.00096 0.00003 -0.00094 2.17496 A24 2.06565 -0.00029 0.00057 -0.00059 -0.00001 2.06564 A25 2.05972 -0.00051 0.00052 0.00000 0.00055 2.06027 A26 1.97731 0.00013 -0.00083 0.00004 -0.00075 1.97656 A27 2.05908 0.00001 0.00067 0.00023 0.00090 2.05998 A28 2.09901 -0.00014 0.00059 -0.00054 0.00006 2.09907 A29 2.06662 0.00012 -0.00030 0.00027 -0.00003 2.06659 A30 1.58218 -0.00024 -0.00072 -0.00157 -0.00230 1.57988 A31 1.47613 0.00075 0.00310 0.00117 0.00428 1.48041 A32 2.12326 -0.00135 -0.00123 0.00162 0.00040 2.12366 A33 2.08245 0.00023 -0.00012 0.00027 0.00015 2.08260 A34 2.08309 0.00038 -0.00006 -0.00042 -0.00050 2.08259 A35 1.99009 -0.00012 -0.00036 -0.00036 -0.00067 1.98942 A36 1.01219 0.00136 0.00147 -0.00122 0.00025 1.01244 D1 -0.35750 -0.00022 0.00387 0.00161 0.00547 -0.35203 D2 -3.13316 -0.00018 0.00139 0.00162 0.00300 -3.13016 D3 -2.85067 0.00086 0.00444 0.00296 0.00742 -2.84325 D4 0.65686 0.00090 0.00196 0.00297 0.00494 0.66180 D5 1.57581 -0.00029 0.00395 0.00174 0.00570 1.58151 D6 -1.19985 -0.00025 0.00147 0.00175 0.00322 -1.19662 D7 1.15573 -0.00039 0.00354 0.00101 0.00456 1.16029 D8 -1.61993 -0.00035 0.00106 0.00102 0.00208 -1.61785 D9 0.96951 0.00038 -0.00129 -0.00292 -0.00421 0.96529 D10 3.11320 0.00022 -0.00066 -0.00333 -0.00399 3.10921 D11 3.11341 0.00021 -0.00069 -0.00345 -0.00413 3.10928 D12 -1.02608 0.00005 -0.00006 -0.00386 -0.00390 -1.02998 D13 3.07190 -0.00027 0.00275 0.00077 0.00354 3.07544 D14 -0.62282 0.00071 0.00167 0.00025 0.00193 -0.62089 D15 1.60416 -0.00100 -0.00047 0.00001 -0.00046 1.60370 D16 0.29771 -0.00020 0.00011 0.00085 0.00097 0.29869 D17 2.88618 0.00078 -0.00097 0.00032 -0.00064 2.88554 D18 -1.17003 -0.00093 -0.00311 0.00009 -0.00302 -1.17305 D19 1.86394 -0.00114 -0.00072 -0.00014 -0.00081 1.86313 D20 -1.80306 -0.00011 -0.00156 -0.00050 -0.00203 -1.80509 D21 -0.07808 0.00002 0.00094 0.00187 0.00282 -0.07526 D22 -2.02027 0.00043 -0.00069 -0.00279 -0.00349 -2.02375 D23 2.17946 0.00019 -0.00088 -0.00317 -0.00407 2.17539 D24 0.17339 0.00009 -0.00215 -0.00409 -0.00621 0.16718 D25 -2.01989 0.00042 -0.00085 -0.00304 -0.00389 -2.02378 D26 2.17952 0.00019 -0.00067 -0.00342 -0.00410 2.17542 D27 0.17320 0.00009 -0.00211 -0.00402 -0.00610 0.16710 D28 1.57581 -0.00030 0.00411 0.00175 0.00588 1.58169 D29 -1.19954 -0.00027 0.00127 0.00182 0.00309 -1.19645 D30 1.15554 -0.00040 0.00388 0.00101 0.00489 1.16043 D31 -1.61981 -0.00036 0.00103 0.00107 0.00210 -1.61771 D32 -0.35793 -0.00020 0.00433 0.00181 0.00614 -0.35179 D33 -3.13328 -0.00016 0.00149 0.00188 0.00335 -3.12994 D34 -2.84945 0.00083 0.00406 0.00268 0.00676 -2.84269 D35 0.65839 0.00086 0.00121 0.00275 0.00397 0.66235 D36 1.60392 -0.00100 -0.00080 0.00022 -0.00059 1.60333 D37 3.07251 -0.00028 0.00235 0.00066 0.00302 3.07553 D38 -0.62108 0.00067 0.00125 -0.00047 0.00079 -0.62029 D39 -1.16988 -0.00094 -0.00387 0.00029 -0.00358 -1.17346 D40 0.29872 -0.00023 -0.00072 0.00073 0.00003 0.29874 D41 2.88832 0.00073 -0.00182 -0.00039 -0.00221 2.88611 D42 -0.07792 0.00002 0.00090 0.00182 0.00272 -0.07520 D43 1.86333 -0.00114 -0.00130 0.00055 -0.00070 1.86263 D44 -1.80254 -0.00014 -0.00228 -0.00033 -0.00258 -1.80512 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.008482 0.001800 NO RMS Displacement 0.003165 0.001200 NO Predicted change in Energy=-7.440797D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.537534 -0.411751 -0.179089 2 6 0 -0.585639 0.421712 -0.279176 3 1 0 1.513665 0.031604 -0.277511 4 1 0 0.474531 -1.397805 -0.602628 5 1 0 -0.448319 1.476627 -0.118956 6 6 0 -1.854537 -0.102949 -0.145638 7 1 0 -2.702875 0.558529 -0.163695 8 1 0 -2.059384 -1.085790 -0.525584 9 6 0 0.520315 -0.920570 1.724132 10 6 0 -0.763859 -1.461463 1.880652 11 1 0 1.365372 -1.585323 1.779824 12 1 0 0.714956 0.049363 2.144890 13 1 0 -0.890505 -2.517704 1.720337 14 6 0 -1.875254 -0.647939 1.802774 15 1 0 -2.855352 -1.087526 1.863833 16 1 0 -1.821571 0.353424 2.185471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402211 0.000000 3 H 1.076607 2.135244 0.000000 4 H 1.075014 2.130545 1.796861 0.000000 5 H 2.131078 1.075813 2.441846 3.057442 0.000000 6 C 2.412153 1.379567 3.373467 2.703711 2.115000 7 H 3.382593 2.124792 4.250861 3.757102 2.434734 8 H 2.705249 2.122546 3.751905 2.554215 3.053990 9 C 1.970138 2.652941 2.428982 2.375639 3.175181 10 C 2.652933 2.871057 3.474771 2.775670 3.567965 11 H 2.428977 3.474783 2.620891 2.550458 4.033656 12 H 2.375918 2.776020 2.550741 3.114635 2.918097 13 H 3.175241 3.568075 4.033659 2.917818 4.419639 14 C 3.131311 2.672409 4.034121 3.445250 3.200464 15 H 4.017695 3.467258 4.992606 4.155457 4.037343 16 H 3.426662 2.758020 4.158563 4.014023 2.908228 6 7 8 9 10 6 C 0.000000 7 H 1.075898 0.000000 8 H 1.073451 1.802451 0.000000 9 C 3.131209 4.017534 3.426860 0.000000 10 C 2.672263 3.466916 2.758531 1.402201 0.000000 11 H 4.033938 4.992394 4.158533 1.076624 2.135213 12 H 3.445579 4.155765 4.014594 1.075031 2.130566 13 H 3.200353 4.037012 2.908749 2.131025 1.075818 14 C 2.023302 2.451024 2.376314 2.412315 1.379524 15 H 2.451325 2.616030 2.518508 3.382679 2.124724 16 H 2.375591 2.517408 3.078589 2.705610 2.122612 11 12 13 14 15 11 H 0.000000 12 H 1.796807 0.000000 13 H 2.441691 3.057382 0.000000 14 C 3.373555 2.704156 2.114840 0.000000 15 H 4.250808 3.757474 2.434465 1.075898 0.000000 16 H 3.752319 2.555009 3.053949 1.073343 1.802357 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 -0.950804 -1.208035 0.259501 2 6 0 -1.409148 0.004975 -0.274093 3 1 0 -1.298373 -2.125484 -0.183858 4 1 0 -0.819625 -1.274253 1.324425 5 1 0 -1.805465 -0.000265 -1.274232 6 6 0 -0.978413 1.203956 0.255166 7 1 0 -1.290911 2.125322 -0.204166 8 1 0 -0.805344 1.279891 1.311848 9 6 0 0.949756 -1.208884 -0.259455 10 6 0 1.409121 0.003823 0.273924 11 1 0 1.296554 -2.126529 0.184141 12 1 0 0.818847 -1.275316 -1.324416 13 1 0 1.805582 -0.001692 1.274010 14 6 0 0.979484 1.203244 -0.255119 15 1 0 1.293040 2.124230 0.204255 16 1 0 0.805717 1.279626 -1.311546 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5945950 4.0846506 2.4902747 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 232.3059880893 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair_ts_opt_freeze_c.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000034 -0.000191 0.002578 Ang= -0.30 deg. Keep R1 ints in memory in canonical form, NReq=4724663. 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) = -231.619674867 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0016 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 0.000073179 -0.001712805 0.006464495 2 6 -0.000339933 0.000068434 -0.000068267 3 1 0.000004024 0.000064759 0.000097371 4 1 0.000104085 -0.000128995 -0.000157036 5 1 0.000027514 -0.000002714 -0.000030924 6 6 0.000202099 0.003039596 -0.010095587 7 1 -0.000019027 -0.000003000 -0.000033629 8 1 -0.000015122 -0.000183178 -0.000028827 9 6 0.000198965 0.001703151 -0.006439407 10 6 -0.000332184 -0.000042713 0.000096472 11 1 -0.000028711 -0.000063763 -0.000097758 12 1 0.000128881 0.000103883 0.000120899 13 1 0.000033233 -0.000006620 0.000034307 14 6 -0.000071373 -0.003075116 0.010009984 15 1 -0.000016554 0.000008757 0.000018905 16 1 0.000050924 0.000230324 0.000109001 ------------------------------------------------------------------- Cartesian Forces: Max 0.010095587 RMS 0.002543268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004597088 RMS 0.000826657 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -1.05D-05 DEPred=-7.44D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 2.4000D+00 8.3145D-02 Trust test= 1.41D+00 RLast= 2.77D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01010 0.01633 0.02295 0.02689 0.02832 Eigenvalues --- 0.03218 0.03497 0.04110 0.04863 0.05116 Eigenvalues --- 0.05784 0.06686 0.07167 0.08119 0.08525 Eigenvalues --- 0.08889 0.10618 0.10952 0.11766 0.11897 Eigenvalues --- 0.13859 0.14811 0.14862 0.15265 0.17699 Eigenvalues --- 0.18636 0.29265 0.29622 0.30848 0.36545 Eigenvalues --- 0.36592 0.36943 0.36946 0.36952 0.37032 Eigenvalues --- 0.40532 0.41884 0.47611 0.52029 0.57224 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.09243576D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.94949 -1.18056 0.14188 0.13661 -0.04742 Iteration 1 RMS(Cart)= 0.00305007 RMS(Int)= 0.00001498 Iteration 2 RMS(Cart)= 0.00000627 RMS(Int)= 0.00001391 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001391 Iteration 1 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64980 0.00058 0.00013 0.00029 0.00042 2.65022 R2 2.03449 0.00002 0.00016 -0.00005 0.00010 2.03460 R3 2.03148 0.00055 0.00064 -0.00032 0.00032 2.03180 R4 3.72302 -0.00290 0.00000 0.00000 0.00000 3.72302 R5 4.48983 -0.00121 0.00125 -0.00097 0.00028 4.49012 R6 2.03299 0.00000 -0.00011 0.00008 -0.00003 2.03296 R7 2.60700 -0.00040 0.00024 -0.00039 -0.00014 2.60686 R8 4.48931 -0.00119 0.00186 -0.00084 0.00102 4.49033 R9 2.03315 0.00001 0.00009 -0.00008 0.00001 2.03317 R10 2.02853 -0.00012 -0.00018 0.00039 0.00021 2.02873 R11 3.82349 0.00460 0.00001 0.00000 0.00000 3.82348 R12 4.48922 0.00221 0.00170 -0.00057 0.00113 4.49034 R13 4.49058 0.00216 0.00072 -0.00078 -0.00006 4.49053 R14 2.64978 0.00059 -0.00002 0.00044 0.00042 2.65020 R15 2.03453 0.00001 0.00015 -0.00008 0.00006 2.03459 R16 2.03151 0.00055 0.00055 -0.00027 0.00028 2.03179 R17 2.03300 0.00000 -0.00015 0.00012 -0.00003 2.03297 R18 2.60692 -0.00036 0.00020 -0.00026 -0.00006 2.60686 R19 2.03315 0.00001 0.00011 -0.00007 0.00005 2.03320 R20 2.02832 -0.00007 -0.00015 0.00049 0.00033 2.02866 A1 2.06570 -0.00028 -0.00065 -0.00014 -0.00080 2.06490 A2 2.06024 -0.00053 0.00009 0.00039 0.00046 2.06070 A3 1.78796 0.00075 0.00104 0.00015 0.00117 1.78913 A4 1.58507 0.00040 0.00256 0.00096 0.00350 1.58857 A5 1.97670 0.00017 -0.00051 0.00002 -0.00053 1.97617 A6 1.77480 -0.00037 -0.00008 -0.00021 -0.00029 1.77451 A7 1.51255 -0.00036 -0.00166 -0.00109 -0.00273 1.50982 A8 2.17459 0.00091 0.00054 -0.00048 0.00004 2.17463 A9 2.06006 -0.00006 -0.00007 -0.00009 -0.00016 2.05990 A10 2.09877 -0.00008 0.00011 0.00036 0.00046 2.09923 A11 2.06679 0.00013 0.00018 -0.00026 -0.00007 2.06672 A12 2.08265 0.00021 0.00049 -0.00027 0.00023 2.08288 A13 2.08228 0.00035 -0.00030 0.00028 0.00001 2.08228 A14 1.57996 -0.00022 -0.00168 -0.00055 -0.00221 1.57774 A15 1.98943 -0.00004 -0.00032 0.00021 -0.00014 1.98928 A16 1.47997 0.00064 0.00183 0.00037 0.00220 1.48217 A17 2.12452 -0.00132 0.00047 -0.00030 0.00015 2.12467 A18 1.01185 0.00131 -0.00032 0.00037 0.00003 1.01188 A19 1.78796 0.00076 0.00105 0.00023 0.00126 1.78922 A20 1.77478 -0.00037 -0.00035 -0.00015 -0.00050 1.77428 A21 1.58498 0.00041 0.00268 0.00098 0.00366 1.58864 A22 1.51252 -0.00036 -0.00192 -0.00098 -0.00288 1.50963 A23 2.17496 0.00090 0.00014 -0.00061 -0.00049 2.17447 A24 2.06564 -0.00029 -0.00049 -0.00022 -0.00071 2.06493 A25 2.06027 -0.00053 -0.00001 0.00054 0.00051 2.06078 A26 1.97656 0.00018 -0.00023 -0.00007 -0.00033 1.97623 A27 2.05998 -0.00005 0.00019 -0.00025 -0.00005 2.05993 A28 2.09907 -0.00013 -0.00007 0.00044 0.00035 2.09942 A29 2.06659 0.00015 0.00013 -0.00013 0.00000 2.06659 A30 1.57988 -0.00020 -0.00159 -0.00084 -0.00242 1.57746 A31 1.48041 0.00062 0.00154 0.00043 0.00196 1.48237 A32 2.12366 -0.00131 0.00114 -0.00020 0.00093 2.12459 A33 2.08260 0.00022 0.00032 -0.00009 0.00023 2.08283 A34 2.08259 0.00033 -0.00019 0.00002 -0.00015 2.08244 A35 1.98942 -0.00003 -0.00055 0.00042 -0.00016 1.98926 A36 1.01244 0.00130 -0.00075 0.00028 -0.00049 1.01196 D1 -0.35203 -0.00025 0.00237 0.00097 0.00335 -0.34868 D2 -3.13016 -0.00020 0.00165 0.00099 0.00266 -3.12750 D3 -2.84325 0.00072 0.00441 0.00053 0.00493 -2.83832 D4 0.66180 0.00076 0.00370 0.00055 0.00424 0.66604 D5 1.58151 -0.00033 0.00268 0.00075 0.00342 1.58492 D6 -1.19662 -0.00029 0.00196 0.00077 0.00273 -1.19390 D7 1.16029 -0.00044 0.00190 0.00024 0.00214 1.16243 D8 -1.61785 -0.00040 0.00118 0.00027 0.00146 -1.61639 D9 0.96529 0.00035 -0.00351 -0.00166 -0.00518 0.96012 D10 3.10921 0.00018 -0.00379 -0.00188 -0.00567 3.10354 D11 3.10928 0.00019 -0.00386 -0.00184 -0.00571 3.10357 D12 -1.02998 0.00002 -0.00414 -0.00205 -0.00620 -1.03619 D13 3.07544 -0.00033 0.00121 0.00051 0.00171 3.07715 D14 -0.62089 0.00069 0.00084 0.00100 0.00184 -0.61906 D15 1.60370 -0.00093 0.00008 0.00037 0.00044 1.60414 D16 0.29869 -0.00025 0.00055 0.00049 0.00103 0.29972 D17 2.88554 0.00077 0.00018 0.00099 0.00116 2.88670 D18 -1.17305 -0.00085 -0.00059 0.00036 -0.00023 -1.17328 D19 1.86313 -0.00112 -0.00050 -0.00030 -0.00084 1.86229 D20 -1.80509 -0.00008 -0.00061 0.00002 -0.00061 -1.80570 D21 -0.07526 -0.00001 0.00174 0.00049 0.00223 -0.07303 D22 -2.02375 0.00042 -0.00238 -0.00095 -0.00334 -2.02709 D23 2.17539 0.00021 -0.00300 -0.00072 -0.00369 2.17170 D24 0.16718 0.00010 -0.00378 -0.00115 -0.00496 0.16222 D25 -2.02378 0.00043 -0.00283 -0.00043 -0.00327 -2.02705 D26 2.17542 0.00021 -0.00325 -0.00041 -0.00365 2.17177 D27 0.16710 0.00010 -0.00371 -0.00114 -0.00488 0.16222 D28 1.58169 -0.00033 0.00279 0.00064 0.00341 1.58511 D29 -1.19645 -0.00029 0.00203 0.00046 0.00249 -1.19396 D30 1.16043 -0.00043 0.00202 0.00019 0.00222 1.16265 D31 -1.61771 -0.00040 0.00126 0.00002 0.00129 -1.61641 D32 -0.35179 -0.00025 0.00273 0.00077 0.00351 -0.34828 D33 -3.12994 -0.00021 0.00197 0.00060 0.00259 -3.12735 D34 -2.84269 0.00071 0.00409 0.00040 0.00448 -2.83821 D35 0.66235 0.00075 0.00333 0.00022 0.00356 0.66591 D36 1.60333 -0.00093 0.00021 0.00046 0.00067 1.60399 D37 3.07553 -0.00033 0.00107 0.00048 0.00154 3.07707 D38 -0.62029 0.00068 0.00002 0.00130 0.00132 -0.61897 D39 -1.17346 -0.00085 -0.00056 0.00030 -0.00025 -1.17371 D40 0.29874 -0.00025 0.00030 0.00032 0.00062 0.29936 D41 2.88611 0.00076 -0.00075 0.00114 0.00040 2.88651 D42 -0.07520 -0.00001 0.00169 0.00048 0.00217 -0.07303 D43 1.86263 -0.00110 0.00025 -0.00088 -0.00068 1.86196 D44 -1.80512 -0.00007 -0.00049 -0.00025 -0.00077 -1.80588 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.009931 0.001800 NO RMS Displacement 0.003050 0.001200 NO Predicted change in Energy=-1.955942D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.538231 -0.409596 -0.178499 2 6 0 -0.586764 0.421679 -0.279448 3 1 0 1.513254 0.036859 -0.274458 4 1 0 0.479183 -1.394828 -0.604939 5 1 0 -0.451343 1.476999 -0.120379 6 6 0 -1.854829 -0.104856 -0.146153 7 1 0 -2.704440 0.554932 -0.166501 8 1 0 -2.057570 -1.089005 -0.524144 9 6 0 0.520303 -0.922827 1.723529 10 6 0 -0.765054 -1.461239 1.880903 11 1 0 1.363499 -1.590194 1.776762 12 1 0 0.718545 0.045538 2.146589 13 1 0 -0.893619 -2.517426 1.721889 14 6 0 -1.875159 -0.645977 1.803339 15 1 0 -2.856032 -1.083597 1.866499 16 1 0 -1.819126 0.355976 2.184647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402435 0.000000 3 H 1.076661 2.134991 0.000000 4 H 1.075184 2.131170 1.796733 0.000000 5 H 2.131168 1.075799 2.440775 3.057461 0.000000 6 C 2.412602 1.379491 3.373504 2.705942 2.114876 7 H 3.383102 2.124869 4.250765 3.758889 2.434909 8 H 2.705412 2.122572 3.752426 2.556398 3.054074 9 C 1.970137 2.654282 2.428766 2.376181 3.178563 10 C 2.654363 2.871286 3.475711 2.780637 3.568864 11 H 2.428565 3.475509 2.622448 2.548074 4.037385 12 H 2.376067 2.780462 2.548158 3.114940 2.925212 13 H 3.178776 3.569013 4.037674 2.925566 4.420972 14 C 3.131774 2.671676 4.032970 3.450145 3.199214 15 H 4.019617 3.467063 4.992973 4.162755 4.035699 16 H 3.424572 2.755866 4.153768 4.016133 2.905283 6 7 8 9 10 6 C 0.000000 7 H 1.075906 0.000000 8 H 1.073560 1.802464 0.000000 9 C 3.131459 4.019323 3.424190 0.000000 10 C 2.671393 3.466703 2.755613 1.402425 0.000000 11 H 4.032551 4.992592 4.153201 1.076659 2.134998 12 H 3.449860 4.162535 4.015821 1.075179 2.131204 13 H 3.199063 4.035403 2.905139 2.131179 1.075800 14 C 2.023300 2.451563 2.376284 2.412727 1.379493 15 H 2.451756 2.615502 2.520465 3.383182 2.124855 16 H 2.376187 2.520171 3.079346 2.705715 2.122640 11 12 13 14 15 11 H 0.000000 12 H 1.796763 0.000000 13 H 2.440769 3.057487 0.000000 14 C 3.373597 2.706162 2.114800 0.000000 15 H 4.250781 3.759121 2.434717 1.075924 0.000000 16 H 3.752740 2.556872 3.054039 1.073520 1.802432 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 -0.953609 -1.206919 0.257251 2 6 0 -1.409313 0.008463 -0.273792 3 1 0 -1.302238 -2.122190 -0.189891 4 1 0 -0.825629 -1.277287 1.322469 5 1 0 -1.806765 0.005879 -1.273475 6 6 0 -0.975687 1.205583 0.257120 7 1 0 -1.287585 2.128538 -0.199439 8 1 0 -0.800213 1.278970 1.313697 9 6 0 0.948152 -1.211086 -0.257264 10 6 0 1.409282 0.002261 0.273721 11 1 0 1.292543 -2.127898 0.189999 12 1 0 0.819732 -1.280970 -1.322456 13 1 0 1.806923 -0.002064 1.273325 14 6 0 0.981177 1.201415 -0.257086 15 1 0 1.297282 2.122869 0.199654 16 1 0 0.805941 1.275850 -1.313589 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5934956 4.0839971 2.4894644 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 232.2822074201 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair_ts_opt_freeze_c.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 -0.000015 0.000906 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=4724663. 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) = -231.619678832 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0016 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 0.000028432 -0.001776469 0.006442344 2 6 -0.000228000 0.000035540 -0.000065361 3 1 -0.000012545 0.000042333 0.000058255 4 1 0.000022677 -0.000062000 -0.000008862 5 1 0.000015642 0.000003313 0.000022370 6 6 0.000192945 0.002921817 -0.010210363 7 1 -0.000000786 0.000010493 0.000025257 8 1 -0.000007961 -0.000093259 -0.000024265 9 6 0.000169180 0.001760794 -0.006476872 10 6 -0.000231281 -0.000000106 0.000113568 11 1 -0.000028168 -0.000040126 -0.000034678 12 1 0.000036662 0.000051049 0.000018143 13 1 0.000023461 -0.000006417 -0.000033423 14 6 -0.000016864 -0.002958912 0.010167962 15 1 0.000007604 -0.000004662 -0.000032913 16 1 0.000029001 0.000116609 0.000038838 ------------------------------------------------------------------- Cartesian Forces: Max 0.010210363 RMS 0.002561247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004603016 RMS 0.000826845 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -3.96D-06 DEPred=-1.96D-06 R= 2.03D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 2.4000D+00 6.6186D-02 Trust test= 2.03D+00 RLast= 2.21D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00763 0.01729 0.02295 0.02682 0.02702 Eigenvalues --- 0.02918 0.03474 0.04106 0.04844 0.05352 Eigenvalues --- 0.05786 0.06687 0.07174 0.08132 0.08508 Eigenvalues --- 0.08846 0.10624 0.11031 0.11754 0.11912 Eigenvalues --- 0.13785 0.14809 0.14869 0.15263 0.17793 Eigenvalues --- 0.18623 0.29265 0.29621 0.30651 0.36545 Eigenvalues --- 0.36595 0.36944 0.36948 0.36951 0.37020 Eigenvalues --- 0.40501 0.41840 0.46932 0.48460 0.54085 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.39044965D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.58268 -0.73230 0.09129 0.08638 -0.02804 Iteration 1 RMS(Cart)= 0.00135294 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65022 0.00047 0.00035 0.00013 0.00048 2.65070 R2 2.03460 0.00000 0.00002 0.00001 0.00002 2.03462 R3 2.03180 0.00047 0.00024 -0.00005 0.00018 2.03199 R4 3.72302 -0.00292 0.00000 0.00000 0.00000 3.72302 R5 4.49012 -0.00124 0.00023 -0.00017 0.00006 4.49017 R6 2.03296 0.00001 0.00002 0.00001 0.00003 2.03299 R7 2.60686 -0.00042 -0.00032 -0.00003 -0.00035 2.60651 R8 4.49033 -0.00125 0.00038 -0.00030 0.00009 4.49042 R9 2.03317 0.00001 -0.00001 0.00003 0.00002 2.03319 R10 2.02873 -0.00021 0.00041 -0.00020 0.00021 2.02894 R11 3.82348 0.00460 0.00000 0.00000 0.00000 3.82348 R12 4.49034 0.00218 0.00081 -0.00018 0.00062 4.49097 R13 4.49053 0.00217 0.00038 -0.00012 0.00026 4.49079 R14 2.65020 0.00046 0.00045 -0.00003 0.00042 2.65062 R15 2.03459 0.00000 0.00000 0.00002 0.00002 2.03461 R16 2.03179 0.00046 0.00022 -0.00004 0.00017 2.03197 R17 2.03297 0.00001 0.00001 0.00001 0.00002 2.03299 R18 2.60686 -0.00042 -0.00026 -0.00010 -0.00036 2.60650 R19 2.03320 -0.00001 0.00001 -0.00003 -0.00002 2.03318 R20 2.02866 -0.00019 0.00052 -0.00022 0.00030 2.02896 A1 2.06490 -0.00030 -0.00051 -0.00006 -0.00057 2.06433 A2 2.06070 -0.00057 0.00021 0.00007 0.00028 2.06098 A3 1.78913 0.00075 0.00043 0.00016 0.00059 1.78972 A4 1.58857 0.00036 0.00136 0.00024 0.00161 1.59018 A5 1.97617 0.00022 -0.00001 0.00011 0.00009 1.97626 A6 1.77451 -0.00038 -0.00006 -0.00020 -0.00026 1.77425 A7 1.50982 -0.00033 -0.00112 -0.00032 -0.00144 1.50838 A8 2.17463 0.00091 -0.00003 -0.00017 -0.00020 2.17443 A9 2.05990 -0.00006 -0.00018 -0.00013 -0.00031 2.05958 A10 2.09923 -0.00011 0.00014 0.00009 0.00023 2.09946 A11 2.06672 0.00014 -0.00004 -0.00002 -0.00005 2.06667 A12 2.08288 0.00022 -0.00007 0.00027 0.00020 2.08308 A13 2.08228 0.00033 0.00020 -0.00016 0.00004 2.08232 A14 1.57774 -0.00021 -0.00096 -0.00024 -0.00120 1.57654 A15 1.98928 -0.00002 0.00005 0.00014 0.00018 1.98946 A16 1.48217 0.00061 0.00044 -0.00011 0.00032 1.48249 A17 2.12467 -0.00131 0.00024 -0.00002 0.00022 2.12489 A18 1.01188 0.00131 -0.00015 0.00005 -0.00011 1.01177 A19 1.78922 0.00074 0.00045 0.00005 0.00050 1.78971 A20 1.77428 -0.00036 -0.00007 -0.00002 -0.00009 1.77419 A21 1.58864 0.00036 0.00139 0.00018 0.00157 1.59021 A22 1.50963 -0.00031 -0.00112 -0.00020 -0.00132 1.50831 A23 2.17447 0.00091 -0.00013 -0.00008 -0.00022 2.17425 A24 2.06493 -0.00030 -0.00048 -0.00009 -0.00058 2.06435 A25 2.06078 -0.00057 0.00021 -0.00001 0.00020 2.06098 A26 1.97623 0.00023 0.00001 0.00014 0.00014 1.97637 A27 2.05993 -0.00006 -0.00015 -0.00017 -0.00032 2.05961 A28 2.09942 -0.00013 0.00003 -0.00006 -0.00003 2.09939 A29 2.06659 0.00016 0.00006 0.00005 0.00012 2.06671 A30 1.57746 -0.00018 -0.00094 0.00010 -0.00085 1.57661 A31 1.48237 0.00060 0.00030 -0.00024 0.00005 1.48242 A32 2.12459 -0.00132 0.00048 -0.00005 0.00043 2.12501 A33 2.08283 0.00021 0.00007 0.00007 0.00014 2.08297 A34 2.08244 0.00032 -0.00004 0.00002 -0.00002 2.08242 A35 1.98926 -0.00001 0.00010 0.00002 0.00012 1.98938 A36 1.01196 0.00131 -0.00034 0.00007 -0.00026 1.01169 D1 -0.34868 -0.00028 0.00082 0.00005 0.00087 -0.34781 D2 -3.12750 -0.00023 0.00105 0.00025 0.00130 -3.12619 D3 -2.83832 0.00066 0.00134 -0.00018 0.00116 -2.83717 D4 0.66604 0.00070 0.00156 0.00003 0.00159 0.66763 D5 1.58492 -0.00037 0.00081 -0.00011 0.00069 1.58562 D6 -1.19390 -0.00033 0.00104 0.00009 0.00113 -1.19277 D7 1.16243 -0.00045 0.00029 -0.00018 0.00011 1.16254 D8 -1.61639 -0.00040 0.00052 0.00002 0.00054 -1.61585 D9 0.96012 0.00042 -0.00206 -0.00030 -0.00236 0.95776 D10 3.10354 0.00023 -0.00245 -0.00039 -0.00284 3.10071 D11 3.10357 0.00023 -0.00247 -0.00038 -0.00286 3.10071 D12 -1.03619 0.00005 -0.00286 -0.00047 -0.00334 -1.03952 D13 3.07715 -0.00037 0.00021 -0.00038 -0.00017 3.07698 D14 -0.61906 0.00067 0.00056 0.00016 0.00072 -0.61834 D15 1.60414 -0.00095 0.00025 -0.00010 0.00015 1.60429 D16 0.29972 -0.00028 0.00047 -0.00015 0.00032 0.30004 D17 2.88670 0.00076 0.00082 0.00039 0.00120 2.88790 D18 -1.17328 -0.00086 0.00051 0.00012 0.00063 -1.17265 D19 1.86229 -0.00112 -0.00020 -0.00032 -0.00053 1.86177 D20 -1.80570 -0.00007 0.00009 0.00024 0.00032 -1.80537 D21 -0.07303 -0.00001 0.00082 0.00017 0.00099 -0.07204 D22 -2.02709 0.00044 -0.00146 0.00001 -0.00145 -2.02854 D23 2.17170 0.00023 -0.00146 -0.00029 -0.00175 2.16995 D24 0.16222 0.00011 -0.00183 -0.00038 -0.00222 0.16001 D25 -2.02705 0.00044 -0.00126 -0.00046 -0.00171 -2.02876 D26 2.17177 0.00023 -0.00141 -0.00053 -0.00193 2.16984 D27 0.16222 0.00011 -0.00181 -0.00038 -0.00220 0.16002 D28 1.58511 -0.00037 0.00077 -0.00016 0.00061 1.58571 D29 -1.19396 -0.00032 0.00092 0.00035 0.00127 -1.19270 D30 1.16265 -0.00044 0.00027 -0.00027 0.00000 1.16265 D31 -1.61641 -0.00040 0.00042 0.00024 0.00066 -1.61575 D32 -0.34828 -0.00028 0.00078 -0.00013 0.00065 -0.34763 D33 -3.12735 -0.00024 0.00093 0.00038 0.00131 -3.12604 D34 -2.83821 0.00066 0.00121 -0.00024 0.00096 -2.83725 D35 0.66591 0.00071 0.00136 0.00027 0.00162 0.66753 D36 1.60399 -0.00094 0.00040 -0.00010 0.00030 1.60429 D37 3.07707 -0.00036 0.00020 -0.00033 -0.00013 3.07694 D38 -0.61897 0.00067 0.00050 -0.00011 0.00039 -0.61858 D39 -1.17371 -0.00085 0.00059 0.00045 0.00105 -1.17267 D40 0.29936 -0.00027 0.00040 0.00023 0.00062 0.29998 D41 2.88651 0.00076 0.00069 0.00044 0.00114 2.88764 D42 -0.07303 -0.00001 0.00080 0.00018 0.00098 -0.07205 D43 1.86196 -0.00109 -0.00020 0.00029 0.00009 1.86205 D44 -1.80588 -0.00005 0.00008 0.00051 0.00059 -1.80530 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.004630 0.001800 NO RMS Displacement 0.001353 0.001200 NO Predicted change in Energy=-4.708869D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.538473 -0.408786 -0.178219 2 6 0 -0.587496 0.421537 -0.279687 3 1 0 1.512872 0.039309 -0.273004 4 1 0 0.481233 -1.393826 -0.605592 5 1 0 -0.452850 1.476952 -0.120497 6 6 0 -1.855040 -0.105797 -0.146517 7 1 0 -2.705255 0.553228 -0.167109 8 1 0 -2.056875 -1.090585 -0.523643 9 6 0 0.520396 -0.923739 1.723343 10 6 0 -0.765594 -1.461071 1.881208 11 1 0 1.362582 -1.592478 1.775570 12 1 0 0.720208 0.044040 2.147240 13 1 0 -0.894881 -2.517149 1.721982 14 6 0 -1.874840 -0.644974 1.803518 15 1 0 -2.856139 -1.081573 1.866907 16 1 0 -1.817714 0.357350 2.184135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402689 0.000000 3 H 1.076674 2.134874 0.000000 4 H 1.075281 2.131651 1.796878 0.000000 5 H 2.131211 1.075812 2.440110 3.057645 0.000000 6 C 2.412823 1.379306 3.373409 2.707017 2.114689 7 H 3.383395 2.124834 4.250637 3.759919 2.434906 8 H 2.705549 2.122522 3.752675 2.557472 3.054123 9 C 1.970138 2.655056 2.428553 2.376227 3.179665 10 C 2.655021 2.871480 3.476086 2.782674 3.568839 11 H 2.428492 3.476081 2.623351 2.546796 4.038844 12 H 2.376097 2.782547 2.546746 3.114908 2.927786 13 H 3.179695 3.568899 4.038901 2.927993 4.420742 14 C 3.131636 2.671038 4.031969 3.451908 3.197883 15 H 4.019772 3.466114 4.992379 4.165190 4.033810 16 H 3.423345 2.754628 4.151082 4.016759 2.903048 6 7 8 9 10 6 C 0.000000 7 H 1.075919 0.000000 8 H 1.073671 1.802674 0.000000 9 C 3.131790 4.019958 3.423319 0.000000 10 C 2.671204 3.466307 2.754628 1.402647 0.000000 11 H 4.032088 4.992530 4.151019 1.076669 2.134845 12 H 3.451909 4.165247 4.016613 1.075272 2.131605 13 H 3.198096 4.034022 2.903127 2.131189 1.075811 14 C 2.023300 2.451254 2.376422 2.412736 1.379302 15 H 2.451166 2.613917 2.520641 3.383269 2.124759 16 H 2.376517 2.520802 3.079898 2.705601 2.122586 11 12 13 14 15 11 H 0.000000 12 H 1.796934 0.000000 13 H 2.440087 3.057621 0.000000 14 C 3.373343 2.706873 2.114712 0.000000 15 H 4.250526 3.759767 2.434834 1.075911 0.000000 16 H 3.752737 2.557455 3.054169 1.073678 1.802625 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 -0.950143 -1.210031 0.256289 2 6 0 -1.409411 0.004793 -0.273628 3 1 0 -1.295725 -2.125519 -0.192801 4 1 0 -0.823038 -1.281791 1.321617 5 1 0 -1.806659 0.001774 -1.273407 6 6 0 -0.979208 1.202616 0.258002 7 1 0 -1.293662 2.125115 -0.197756 8 1 0 -0.803038 1.275593 1.314603 9 6 0 0.952144 -1.208500 -0.256296 10 6 0 1.409439 0.007019 0.273623 11 1 0 1.299129 -2.123442 0.192813 12 1 0 0.825004 -1.280396 -1.321601 13 1 0 1.806774 0.004638 1.273367 14 6 0 0.977188 1.204105 -0.257996 15 1 0 1.290147 2.127072 0.197826 16 1 0 0.801013 1.276937 -1.314615 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5931401 4.0838163 2.4892617 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 232.2751843186 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair_ts_opt_freeze_c.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000007 0.000013 -0.001515 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=4724663. 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) = -231.619679462 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0016 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 -0.000064461 -0.001780951 0.006500206 2 6 -0.000017478 0.000000906 -0.000018448 3 1 -0.000004647 0.000005333 0.000019481 4 1 -0.000000936 0.000006294 0.000018299 5 1 0.000005250 0.000001797 0.000011173 6 6 0.000130177 0.002834211 -0.010277306 7 1 0.000012975 0.000001756 0.000008429 8 1 -0.000009560 -0.000006796 0.000000872 9 6 0.000092827 0.001789554 -0.006528219 10 6 -0.000036195 0.000008125 0.000014109 11 1 -0.000001033 0.000000970 -0.000008654 12 1 0.000006503 -0.000007851 -0.000006214 13 1 0.000000994 -0.000001024 -0.000015468 14 6 -0.000119714 -0.002852907 0.010299315 15 1 0.000000232 -0.000005094 -0.000006079 16 1 0.000005067 0.000005675 -0.000011495 ------------------------------------------------------------------- Cartesian Forces: Max 0.010299315 RMS 0.002578613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004631848 RMS 0.000832964 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -6.30D-07 DEPred=-4.71D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 9.69D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00768 0.01721 0.02295 0.02370 0.02711 Eigenvalues --- 0.02889 0.03551 0.04103 0.04854 0.04881 Eigenvalues --- 0.05844 0.06684 0.07169 0.08103 0.08486 Eigenvalues --- 0.08802 0.10626 0.10924 0.11716 0.11930 Eigenvalues --- 0.13740 0.14701 0.14820 0.15268 0.17908 Eigenvalues --- 0.18655 0.29267 0.29621 0.30654 0.36543 Eigenvalues --- 0.36595 0.36934 0.36948 0.36953 0.37024 Eigenvalues --- 0.37987 0.41753 0.44360 0.48029 0.54792 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.20455091D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01694 0.03088 -0.08969 0.04517 -0.00329 Iteration 1 RMS(Cart)= 0.00010558 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000044 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65070 0.00034 0.00005 -0.00004 0.00001 2.65071 R2 2.03462 0.00000 0.00000 -0.00001 -0.00001 2.03461 R3 2.03199 0.00041 0.00001 -0.00003 -0.00002 2.03197 R4 3.72302 -0.00295 0.00000 0.00000 0.00000 3.72302 R5 4.49017 -0.00126 0.00002 -0.00002 0.00000 4.49017 R6 2.03299 0.00000 0.00000 0.00001 0.00001 2.03300 R7 2.60651 -0.00034 -0.00003 -0.00002 -0.00005 2.60646 R8 4.49042 -0.00127 0.00000 -0.00009 -0.00009 4.49033 R9 2.03319 -0.00001 0.00000 -0.00002 -0.00002 2.03317 R10 2.02894 -0.00030 0.00005 -0.00002 0.00003 2.02898 R11 3.82348 0.00463 0.00000 0.00000 0.00000 3.82348 R12 4.49097 0.00218 0.00011 -0.00015 -0.00004 4.49093 R13 4.49079 0.00218 0.00009 -0.00010 -0.00001 4.49078 R14 2.65062 0.00038 0.00006 0.00005 0.00011 2.65073 R15 2.03461 0.00000 0.00000 0.00000 0.00000 2.03461 R16 2.03197 0.00041 0.00001 -0.00002 -0.00001 2.03196 R17 2.03299 0.00000 0.00000 0.00000 0.00001 2.03300 R18 2.60650 -0.00034 -0.00002 -0.00001 -0.00003 2.60647 R19 2.03318 0.00000 0.00000 0.00000 0.00000 2.03318 R20 2.02896 -0.00030 0.00007 -0.00004 0.00003 2.02899 A1 2.06433 -0.00029 -0.00003 -0.00001 -0.00004 2.06429 A2 2.06098 -0.00060 0.00001 0.00002 0.00003 2.06101 A3 1.78972 0.00075 0.00000 0.00000 0.00000 1.78972 A4 1.59018 0.00035 0.00005 0.00004 0.00009 1.59027 A5 1.97626 0.00023 0.00002 0.00007 0.00009 1.97635 A6 1.77425 -0.00038 0.00000 -0.00008 -0.00008 1.77417 A7 1.50838 -0.00030 -0.00006 -0.00012 -0.00018 1.50820 A8 2.17443 0.00093 -0.00002 -0.00005 -0.00007 2.17436 A9 2.05958 -0.00005 -0.00004 -0.00003 -0.00007 2.05952 A10 2.09946 -0.00011 0.00004 -0.00005 -0.00001 2.09946 A11 2.06667 0.00014 -0.00002 0.00003 0.00001 2.06668 A12 2.08308 0.00023 -0.00001 -0.00008 -0.00009 2.08299 A13 2.08232 0.00032 0.00003 0.00009 0.00012 2.08244 A14 1.57654 -0.00020 -0.00007 0.00009 0.00001 1.57655 A15 1.98946 -0.00002 0.00001 0.00000 0.00001 1.98947 A16 1.48249 0.00062 -0.00004 -0.00009 -0.00013 1.48237 A17 2.12489 -0.00132 0.00004 -0.00005 0.00000 2.12489 A18 1.01177 0.00131 -0.00004 0.00004 0.00000 1.01178 A19 1.78971 0.00075 -0.00001 0.00004 0.00003 1.78974 A20 1.77419 -0.00037 0.00001 -0.00007 -0.00005 1.77413 A21 1.59021 0.00035 0.00005 0.00005 0.00009 1.59030 A22 1.50831 -0.00030 -0.00005 -0.00009 -0.00014 1.50818 A23 2.17425 0.00093 0.00000 0.00000 -0.00001 2.17425 A24 2.06435 -0.00029 -0.00003 0.00000 -0.00004 2.06431 A25 2.06098 -0.00060 0.00001 0.00004 0.00005 2.06103 A26 1.97637 0.00023 0.00002 -0.00002 0.00000 1.97637 A27 2.05961 -0.00005 -0.00004 -0.00005 -0.00009 2.05952 A28 2.09939 -0.00010 0.00002 0.00006 0.00008 2.09948 A29 2.06671 0.00013 0.00000 -0.00004 -0.00004 2.06668 A30 1.57661 -0.00021 -0.00005 -0.00006 -0.00011 1.57650 A31 1.48242 0.00063 -0.00006 0.00000 -0.00006 1.48236 A32 2.12501 -0.00132 0.00004 -0.00007 -0.00002 2.12499 A33 2.08297 0.00024 0.00001 0.00004 0.00004 2.08301 A34 2.08242 0.00031 0.00001 -0.00003 -0.00003 2.08240 A35 1.98938 -0.00002 0.00002 0.00008 0.00010 1.98948 A36 1.01169 0.00131 -0.00004 0.00007 0.00002 1.01172 D1 -0.34781 -0.00029 -0.00003 0.00006 0.00004 -0.34777 D2 -3.12619 -0.00025 0.00003 0.00019 0.00023 -3.12597 D3 -2.83717 0.00067 -0.00005 -0.00008 -0.00013 -2.83730 D4 0.66763 0.00070 0.00002 0.00005 0.00006 0.66769 D5 1.58562 -0.00038 -0.00004 -0.00004 -0.00008 1.58554 D6 -1.19277 -0.00035 0.00002 0.00009 0.00011 -1.19266 D7 1.16254 -0.00044 -0.00007 -0.00005 -0.00012 1.16242 D8 -1.61585 -0.00040 -0.00001 0.00008 0.00007 -1.61578 D9 0.95776 0.00044 -0.00012 -0.00004 -0.00016 0.95760 D10 3.10071 0.00027 -0.00016 -0.00006 -0.00021 3.10049 D11 3.10071 0.00027 -0.00015 -0.00008 -0.00024 3.10048 D12 -1.03952 0.00009 -0.00019 -0.00010 -0.00029 -1.03981 D13 3.07698 -0.00035 -0.00004 -0.00005 -0.00009 3.07688 D14 -0.61834 0.00068 0.00003 -0.00005 -0.00002 -0.61837 D15 1.60429 -0.00095 0.00005 -0.00001 0.00004 1.60433 D16 0.30004 -0.00028 0.00003 0.00009 0.00011 0.30015 D17 2.88790 0.00075 0.00010 0.00009 0.00018 2.88809 D18 -1.17265 -0.00087 0.00011 0.00013 0.00025 -1.17241 D19 1.86177 -0.00112 -0.00002 0.00015 0.00013 1.86190 D20 -1.80537 -0.00007 0.00004 0.00013 0.00017 -1.80521 D21 -0.07204 -0.00001 0.00002 -0.00001 0.00001 -0.07204 D22 -2.02854 0.00046 -0.00005 -0.00013 -0.00018 -2.02872 D23 2.16995 0.00024 -0.00005 -0.00004 -0.00010 2.16985 D24 0.16001 0.00012 -0.00005 0.00003 -0.00002 0.15999 D25 -2.02876 0.00048 -0.00004 0.00015 0.00011 -2.02865 D26 2.16984 0.00025 -0.00005 0.00011 0.00005 2.16989 D27 0.16002 0.00012 -0.00005 0.00003 -0.00002 0.16000 D28 1.58571 -0.00038 -0.00006 -0.00010 -0.00015 1.58556 D29 -1.19270 -0.00035 0.00001 -0.00001 0.00000 -1.19270 D30 1.16265 -0.00044 -0.00009 -0.00011 -0.00020 1.16246 D31 -1.61575 -0.00040 -0.00002 -0.00003 -0.00004 -1.61580 D32 -0.34763 -0.00029 -0.00005 -0.00004 -0.00009 -0.34772 D33 -3.12604 -0.00026 0.00002 0.00005 0.00006 -3.12598 D34 -2.83725 0.00067 -0.00005 -0.00006 -0.00011 -2.83736 D35 0.66753 0.00071 0.00002 0.00002 0.00004 0.66757 D36 1.60429 -0.00095 0.00006 -0.00002 0.00005 1.60433 D37 3.07694 -0.00036 -0.00003 -0.00005 -0.00008 3.07686 D38 -0.61858 0.00068 0.00004 0.00013 0.00017 -0.61842 D39 -1.17267 -0.00088 0.00014 0.00007 0.00021 -1.17246 D40 0.29998 -0.00028 0.00005 0.00003 0.00008 0.30006 D41 2.88764 0.00076 0.00012 0.00021 0.00033 2.88798 D42 -0.07205 -0.00001 0.00002 -0.00001 0.00001 -0.07204 D43 1.86205 -0.00114 -0.00001 -0.00019 -0.00020 1.86185 D44 -1.80530 -0.00008 0.00006 -0.00003 0.00003 -1.80527 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000311 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-2.973315D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4027 -DE/DX = 0.0003 ! ! R2 R(1,3) 1.0767 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0753 -DE/DX = 0.0004 ! ! R4 R(1,9) 1.9701 -DE/DX = -0.003 ! ! R5 R(1,12) 2.3761 -DE/DX = -0.0013 ! ! R6 R(2,5) 1.0758 -DE/DX = 0.0 ! ! R7 R(2,6) 1.3793 -DE/DX = -0.0003 ! ! R8 R(4,9) 2.3762 -DE/DX = -0.0013 ! ! R9 R(6,7) 1.0759 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0737 -DE/DX = -0.0003 ! ! R11 R(6,14) 2.0233 -DE/DX = 0.0046 ! ! R12 R(6,16) 2.3765 -DE/DX = 0.0022 ! ! R13 R(8,14) 2.3764 -DE/DX = 0.0022 ! ! R14 R(9,10) 1.4026 -DE/DX = 0.0004 ! ! R15 R(9,11) 1.0767 -DE/DX = 0.0 ! ! R16 R(9,12) 1.0753 -DE/DX = 0.0004 ! ! R17 R(10,13) 1.0758 -DE/DX = 0.0 ! ! R18 R(10,14) 1.3793 -DE/DX = -0.0003 ! ! R19 R(14,15) 1.0759 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0737 -DE/DX = -0.0003 ! ! A1 A(2,1,3) 118.2774 -DE/DX = -0.0003 ! ! A2 A(2,1,4) 118.0856 -DE/DX = -0.0006 ! ! A3 A(2,1,9) 102.5434 -DE/DX = 0.0008 ! ! A4 A(2,1,12) 91.1106 -DE/DX = 0.0004 ! ! A5 A(3,1,4) 113.2313 -DE/DX = 0.0002 ! ! A6 A(3,1,9) 101.6572 -DE/DX = -0.0004 ! ! A7 A(3,1,12) 86.4238 -DE/DX = -0.0003 ! ! A8 A(4,1,12) 124.5855 -DE/DX = 0.0009 ! ! A9 A(1,2,5) 118.0055 -DE/DX = 0.0 ! ! A10 A(1,2,6) 120.2903 -DE/DX = -0.0001 ! ! A11 A(5,2,6) 118.4114 -DE/DX = 0.0001 ! ! A12 A(2,6,7) 119.3515 -DE/DX = 0.0002 ! ! A13 A(2,6,8) 119.3083 -DE/DX = 0.0003 ! ! A14 A(2,6,16) 90.3291 -DE/DX = -0.0002 ! ! A15 A(7,6,8) 113.9878 -DE/DX = 0.0 ! ! A16 A(7,6,16) 84.9405 -DE/DX = 0.0006 ! ! A17 A(8,6,16) 121.7473 -DE/DX = -0.0013 ! ! A18 A(6,8,14) 57.9704 -DE/DX = 0.0013 ! ! A19 A(1,9,10) 102.543 -DE/DX = 0.0007 ! ! A20 A(1,9,11) 101.6533 -DE/DX = -0.0004 ! ! A21 A(4,9,10) 91.1123 -DE/DX = 0.0003 ! ! A22 A(4,9,11) 86.42 -DE/DX = -0.0003 ! ! A23 A(4,9,12) 124.5755 -DE/DX = 0.0009 ! ! A24 A(10,9,11) 118.2786 -DE/DX = -0.0003 ! ! A25 A(10,9,12) 118.0855 -DE/DX = -0.0006 ! ! A26 A(11,9,12) 113.2378 -DE/DX = 0.0002 ! ! A27 A(9,10,13) 118.0071 -DE/DX = 0.0 ! ! A28 A(9,10,14) 120.2864 -DE/DX = -0.0001 ! ! A29 A(13,10,14) 118.4139 -DE/DX = 0.0001 ! ! A30 A(8,14,10) 90.3331 -DE/DX = -0.0002 ! ! A31 A(8,14,15) 84.9364 -DE/DX = 0.0006 ! ! A32 A(8,14,16) 121.7542 -DE/DX = -0.0013 ! ! A33 A(10,14,15) 119.3453 -DE/DX = 0.0002 ! ! A34 A(10,14,16) 119.314 -DE/DX = 0.0003 ! ! A35 A(15,14,16) 113.9831 -DE/DX = 0.0 ! ! A36 A(6,16,14) 57.9658 -DE/DX = 0.0013 ! ! D1 D(3,1,2,5) -19.9278 -DE/DX = -0.0003 ! ! D2 D(3,1,2,6) -179.1178 -DE/DX = -0.0003 ! ! D3 D(4,1,2,5) -162.5577 -DE/DX = 0.0007 ! ! D4 D(4,1,2,6) 38.2523 -DE/DX = 0.0007 ! ! D5 D(9,1,2,5) 90.8492 -DE/DX = -0.0004 ! ! D6 D(9,1,2,6) -68.3408 -DE/DX = -0.0003 ! ! D7 D(12,1,2,5) 66.6087 -DE/DX = -0.0004 ! ! D8 D(12,1,2,6) -92.5813 -DE/DX = -0.0004 ! ! D9 D(2,1,9,10) 54.8756 -DE/DX = 0.0004 ! ! D10 D(2,1,9,11) 177.6574 -DE/DX = 0.0003 ! ! D11 D(3,1,9,10) 177.6578 -DE/DX = 0.0003 ! ! D12 D(3,1,9,11) -59.5603 -DE/DX = 0.0001 ! ! D13 D(1,2,6,7) 176.2979 -DE/DX = -0.0004 ! ! D14 D(1,2,6,8) -35.4284 -DE/DX = 0.0007 ! ! D15 D(1,2,6,16) 91.919 -DE/DX = -0.0009 ! ! D16 D(5,2,6,7) 17.1908 -DE/DX = -0.0003 ! ! D17 D(5,2,6,8) 165.4646 -DE/DX = 0.0008 ! ! D18 D(5,2,6,16) -67.188 -DE/DX = -0.0009 ! ! D19 D(2,6,8,14) 106.6713 -DE/DX = -0.0011 ! ! D20 D(7,6,8,14) -103.4403 -DE/DX = -0.0001 ! ! D21 D(16,6,8,14) -4.1278 -DE/DX = 0.0 ! ! D22 D(2,6,16,14) -116.2265 -DE/DX = 0.0005 ! ! D23 D(7,6,16,14) 124.3288 -DE/DX = 0.0002 ! ! D24 D(8,6,16,14) 9.1678 -DE/DX = 0.0001 ! ! D25 D(6,8,14,10) -116.2393 -DE/DX = 0.0005 ! ! D26 D(6,8,14,15) 124.3225 -DE/DX = 0.0002 ! ! D27 D(6,8,14,16) 9.1684 -DE/DX = 0.0001 ! ! D28 D(1,9,10,13) 90.8546 -DE/DX = -0.0004 ! ! D29 D(1,9,10,14) -68.3365 -DE/DX = -0.0003 ! ! D30 D(4,9,10,13) 66.6152 -DE/DX = -0.0004 ! ! D31 D(4,9,10,14) -92.5759 -DE/DX = -0.0004 ! ! D32 D(11,9,10,13) -19.9179 -DE/DX = -0.0003 ! ! D33 D(11,9,10,14) -179.109 -DE/DX = -0.0003 ! ! D34 D(12,9,10,13) -162.5623 -DE/DX = 0.0007 ! ! D35 D(12,9,10,14) 38.2466 -DE/DX = 0.0007 ! ! D36 D(9,10,14,8) 91.919 -DE/DX = -0.0009 ! ! D37 D(9,10,14,15) 176.2958 -DE/DX = -0.0004 ! ! D38 D(9,10,14,16) -35.4422 -DE/DX = 0.0007 ! ! D39 D(13,10,14,8) -67.1889 -DE/DX = -0.0009 ! ! D40 D(13,10,14,15) 17.1878 -DE/DX = -0.0003 ! ! D41 D(13,10,14,16) 165.4499 -DE/DX = 0.0008 ! ! D42 D(8,14,16,6) -4.1283 -DE/DX = 0.0 ! ! D43 D(10,14,16,6) 106.6874 -DE/DX = -0.0011 ! ! D44 D(15,14,16,6) -103.4359 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.538473 -0.408786 -0.178219 2 6 0 -0.587496 0.421537 -0.279687 3 1 0 1.512872 0.039309 -0.273004 4 1 0 0.481233 -1.393826 -0.605592 5 1 0 -0.452850 1.476952 -0.120497 6 6 0 -1.855040 -0.105797 -0.146517 7 1 0 -2.705255 0.553228 -0.167109 8 1 0 -2.056875 -1.090585 -0.523643 9 6 0 0.520396 -0.923739 1.723343 10 6 0 -0.765594 -1.461071 1.881208 11 1 0 1.362582 -1.592478 1.775570 12 1 0 0.720208 0.044040 2.147240 13 1 0 -0.894881 -2.517149 1.721982 14 6 0 -1.874840 -0.644974 1.803518 15 1 0 -2.856139 -1.081573 1.866907 16 1 0 -1.817714 0.357350 2.184135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402689 0.000000 3 H 1.076674 2.134874 0.000000 4 H 1.075281 2.131651 1.796878 0.000000 5 H 2.131211 1.075812 2.440110 3.057645 0.000000 6 C 2.412823 1.379306 3.373409 2.707017 2.114689 7 H 3.383395 2.124834 4.250637 3.759919 2.434906 8 H 2.705549 2.122522 3.752675 2.557472 3.054123 9 C 1.970138 2.655056 2.428553 2.376227 3.179665 10 C 2.655021 2.871480 3.476086 2.782674 3.568839 11 H 2.428492 3.476081 2.623351 2.546796 4.038844 12 H 2.376097 2.782547 2.546746 3.114908 2.927786 13 H 3.179695 3.568899 4.038901 2.927993 4.420742 14 C 3.131636 2.671038 4.031969 3.451908 3.197883 15 H 4.019772 3.466114 4.992379 4.165190 4.033810 16 H 3.423345 2.754628 4.151082 4.016759 2.903048 6 7 8 9 10 6 C 0.000000 7 H 1.075919 0.000000 8 H 1.073671 1.802674 0.000000 9 C 3.131790 4.019958 3.423319 0.000000 10 C 2.671204 3.466307 2.754628 1.402647 0.000000 11 H 4.032088 4.992530 4.151019 1.076669 2.134845 12 H 3.451909 4.165247 4.016613 1.075272 2.131605 13 H 3.198096 4.034022 2.903127 2.131189 1.075811 14 C 2.023300 2.451254 2.376422 2.412736 1.379302 15 H 2.451166 2.613917 2.520641 3.383269 2.124759 16 H 2.376517 2.520802 3.079898 2.705601 2.122586 11 12 13 14 15 11 H 0.000000 12 H 1.796934 0.000000 13 H 2.440087 3.057621 0.000000 14 C 3.373343 2.706873 2.114712 0.000000 15 H 4.250526 3.759767 2.434834 1.075911 0.000000 16 H 3.752737 2.557455 3.054169 1.073678 1.802625 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 -0.950143 -1.210031 0.256289 2 6 0 -1.409411 0.004793 -0.273628 3 1 0 -1.295725 -2.125519 -0.192801 4 1 0 -0.823038 -1.281791 1.321617 5 1 0 -1.806659 0.001774 -1.273407 6 6 0 -0.979208 1.202616 0.258002 7 1 0 -1.293662 2.125115 -0.197756 8 1 0 -0.803038 1.275593 1.314603 9 6 0 0.952144 -1.208500 -0.256296 10 6 0 1.409439 0.007019 0.273623 11 1 0 1.299129 -2.123442 0.192813 12 1 0 0.825004 -1.280396 -1.321601 13 1 0 1.806774 0.004638 1.273367 14 6 0 0.977188 1.204105 -0.257996 15 1 0 1.290147 2.127072 0.197826 16 1 0 0.801013 1.276937 -1.314615 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5931401 4.0838163 2.4892617 ********************************************************************** 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 -- -11.17143 -11.17107 -11.16898 -11.16860 -11.15015 Alpha occ. eigenvalues -- -11.15013 -1.10219 -1.03116 -0.95770 -0.87084 Alpha occ. eigenvalues -- -0.76568 -0.74773 -0.65496 -0.62985 -0.60735 Alpha occ. eigenvalues -- -0.57126 -0.52874 -0.50943 -0.50927 -0.50052 Alpha occ. eigenvalues -- -0.47829 -0.34321 -0.27840 Alpha virt. eigenvalues -- 0.14082 0.21442 0.27986 0.28794 0.30934 Alpha virt. eigenvalues -- 0.32795 0.33115 0.34450 0.37742 0.37987 Alpha virt. eigenvalues -- 0.38417 0.38843 0.41862 0.52815 0.53940 Alpha virt. eigenvalues -- 0.57188 0.57194 0.87992 0.88982 0.89545 Alpha virt. eigenvalues -- 0.93719 0.98040 0.98200 1.06886 1.07082 Alpha virt. eigenvalues -- 1.07478 1.09188 1.12012 1.15191 1.20079 Alpha virt. eigenvalues -- 1.26217 1.28707 1.29469 1.31583 1.33103 Alpha virt. eigenvalues -- 1.34233 1.38413 1.40650 1.42032 1.43423 Alpha virt. eigenvalues -- 1.45884 1.48593 1.61276 1.62406 1.67970 Alpha virt. eigenvalues -- 1.78051 1.97436 2.00381 2.28393 2.31966 Alpha virt. eigenvalues -- 2.76226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.380365 0.418567 0.386703 0.395395 -0.041957 -0.113651 2 C 0.418567 5.309242 -0.043589 -0.049110 0.407899 0.456311 3 H 0.386703 -0.043589 0.474052 -0.024175 -0.002412 0.003468 4 H 0.395395 -0.049110 -0.024175 0.478272 0.002266 0.000656 5 H -0.041957 0.407899 -0.002412 0.002266 0.469227 -0.043160 6 C -0.113651 0.456311 0.003468 0.000656 -0.043160 5.388111 7 H 0.003380 -0.044886 -0.000062 -0.000045 -0.002412 0.387909 8 H 0.000406 -0.049698 -0.000045 0.001862 0.002299 0.398827 9 C 0.122524 -0.060907 -0.012963 -0.023366 0.000334 -0.018204 10 C -0.060920 -0.054225 0.001263 -0.006194 0.000006 -0.056781 11 H -0.012966 0.001262 -0.000294 -0.000569 -0.000019 0.000204 12 H -0.023377 -0.006198 -0.000569 0.001060 0.000402 0.000456 13 H 0.000334 0.000005 -0.000019 0.000402 0.000004 0.000145 14 C -0.018214 -0.056797 0.000204 0.000456 0.000145 0.061745 15 H 0.000179 0.001129 0.000000 -0.000011 -0.000017 -0.009329 16 H 0.000489 -0.007361 -0.000013 -0.000006 0.000432 -0.021568 7 8 9 10 11 12 1 C 0.003380 0.000406 0.122524 -0.060920 -0.012966 -0.023377 2 C -0.044886 -0.049698 -0.060907 -0.054225 0.001262 -0.006198 3 H -0.000062 -0.000045 -0.012963 0.001263 -0.000294 -0.000569 4 H -0.000045 0.001862 -0.023366 -0.006194 -0.000569 0.001060 5 H -0.002412 0.002299 0.000334 0.000006 -0.000019 0.000402 6 C 0.387909 0.398827 -0.018204 -0.056781 0.000204 0.000456 7 H 0.469940 -0.024127 0.000179 0.001128 0.000000 -0.000011 8 H -0.024127 0.472054 0.000489 -0.007357 -0.000013 -0.000006 9 C 0.000179 0.000489 5.380352 0.418543 0.386707 0.395402 10 C 0.001128 -0.007357 0.418543 5.309256 -0.043591 -0.049115 11 H 0.000000 -0.000013 0.386707 -0.043591 0.474036 -0.024165 12 H -0.000011 -0.000006 0.395402 -0.049115 -0.024165 0.478258 13 H -0.000017 0.000431 -0.041959 0.407906 -0.002411 0.002266 14 C -0.009326 -0.021571 -0.113680 0.456335 0.003469 0.000657 15 H -0.000392 -0.000665 0.003382 -0.044896 -0.000062 -0.000045 16 H -0.000664 0.001008 0.000405 -0.049685 -0.000045 0.001862 13 14 15 16 1 C 0.000334 -0.018214 0.000179 0.000489 2 C 0.000005 -0.056797 0.001129 -0.007361 3 H -0.000019 0.000204 0.000000 -0.000013 4 H 0.000402 0.000456 -0.000011 -0.000006 5 H 0.000004 0.000145 -0.000017 0.000432 6 C 0.000145 0.061745 -0.009329 -0.021568 7 H -0.000017 -0.009326 -0.000392 -0.000664 8 H 0.000431 -0.021571 -0.000665 0.001008 9 C -0.041959 -0.113680 0.003382 0.000405 10 C 0.407906 0.456335 -0.044896 -0.049685 11 H -0.002411 0.003469 -0.000062 -0.000045 12 H 0.002266 0.000657 -0.000045 0.001862 13 H 0.469212 -0.043153 -0.002414 0.002298 14 C -0.043153 5.388119 0.387905 0.398828 15 H -0.002414 0.387905 0.469971 -0.024134 16 H 0.002298 0.398828 -0.024134 0.472060 Mulliken charges: 1 1 C -0.437255 2 C -0.221645 3 H 0.218451 4 H 0.223108 5 H 0.206965 6 C -0.435137 7 H 0.219407 8 H 0.226104 9 C -0.437239 10 C -0.221674 11 H 0.218457 12 H 0.223122 13 H 0.206968 14 C -0.435124 15 H 0.219399 16 H 0.226093 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004303 2 C -0.014680 6 C 0.010374 9 C 0.004340 10 C -0.014706 14 C 0.010368 Electronic spatial extent (au): = 566.9928 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0465 Z= 0.0000 Tot= 0.0465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4091 YY= -35.6585 ZZ= -36.9226 XY= -0.0074 XZ= 2.0509 YZ= 0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4124 YY= 3.3382 ZZ= 2.0742 XY= -0.0074 XZ= 2.0509 YZ= 0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0011 YYY= 0.6538 ZZZ= -0.0002 XYY= -0.0022 XXY= -0.4141 XXZ= 0.0004 XZZ= 0.0001 YZZ= 0.0970 YYZ= 0.0003 XYZ= 0.0911 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -400.0924 YYYY= -308.5108 ZZZZ= -86.4079 XXXY= -0.0500 XXXZ= 13.2529 YYYX= -0.0169 YYYZ= 0.0081 ZZZX= 2.6794 ZZZY= 0.0016 XXYY= -110.9075 XXZZ= -72.8269 YYZZ= -68.8692 XXYZ= 0.0033 YYXZ= 4.0136 ZZXY= -0.0009 N-N= 2.322751843186D+02 E-N=-1.002900322259D+03 KE= 2.312444785994D+02 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RHF|3-21G|C6H10|JP1713|18-Jan-2016 |0||# opt=(modredundant,noeigen) hf/3-21g geom=connectivity integral=g rid=ultrafine||Title Card Required||0,1|C,0.5384728048,-0.4087855949,- 0.1782187581|C,-0.5874956749,0.4215367505,-0.2796872341|H,1.5128719216 ,0.039309438,-0.2730035039|H,0.4812331314,-1.3938261016,-0.6055918933| H,-0.4528499432,1.4769519844,-0.1204968393|C,-1.855040441,-0.105796667 8,-0.1465171001|H,-2.7052545604,0.5532278309,-0.1671093258|H,-2.056874 7669,-1.0905847034,-0.5236430734|C,0.5203959825,-0.9237391553,1.723343 3825|C,-0.765594236,-1.4610705943,1.8812082983|H,1.3625820733,-1.59247 80344,1.775569904|H,0.7202081428,0.0440396501,2.1472398645|H,-0.894880 7237,-2.517148985,1.7219819984|C,-1.8748398963,-0.644974167,1.8035179| H,-2.8561390348,-1.0815731114,1.8669067051|H,-1.8177141192,0.357349601 2,2.1841346254||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6196795|RMS D=4.639e-009|RMSF=2.579e-003|Dipole=-0.0181454,0.0022378,0.0003817|Qua drupole=2.4728414,1.4660155,-3.9388568,-0.0845934,0.0529132,1.6706115| PG=C01 [X(C6H10)]||@ WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. -- RUSSELL T. PACK, APRIL 1978 Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 18 15:17:00 2016.