Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5904. 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 17-Nov-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day 4\{extraoptchairTS}.c hk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.29466 0.90959 1.26764 H 1.32353 0.97355 0.98088 H -0.22369 1.78492 1.59934 C -0.37399 -0.3206 1.20879 H -1.40286 -0.38456 1.49556 C 0.3049 -1.46703 0.77436 H -0.20562 -2.40631 0.72943 H 1.33377 -1.40308 0.4876 C -0.29466 -0.90959 -1.26764 H -1.32353 -0.97355 -0.98088 H 0.22369 -1.78492 -1.59934 C 0.37399 0.3206 -1.20879 H 1.40286 0.38456 -1.49556 C -0.3049 1.46703 -0.77436 H 0.20562 2.40631 -0.72943 H -1.33377 1.40308 -0.4876 Add virtual bond connecting atoms C9 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.4014 estimate D2E/DX2 ! ! R4 R(1,14) 2.2 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.4014 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,9) 2.2 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(9,12) 1.4014 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.4014 estimate D2E/DX2 ! ! R15 R(14,15) 1.07 estimate D2E/DX2 ! ! R16 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(2,1,14) 89.8939 estimate D2E/DX2 ! ! A4 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A5 A(3,1,14) 87.0441 estimate D2E/DX2 ! ! A6 A(4,1,14) 93.0621 estimate D2E/DX2 ! ! A7 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A8 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A9 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A10 A(4,6,7) 120.0 estimate D2E/DX2 ! ! A11 A(4,6,8) 120.0 estimate D2E/DX2 ! ! A12 A(4,6,9) 87.044 estimate D2E/DX2 ! ! A13 A(7,6,8) 120.0 estimate D2E/DX2 ! ! A14 A(7,6,9) 93.0621 estimate D2E/DX2 ! ! A15 A(8,6,9) 89.894 estimate D2E/DX2 ! ! A16 A(6,9,10) 89.8939 estimate D2E/DX2 ! ! A17 A(6,9,11) 87.0441 estimate D2E/DX2 ! ! A18 A(6,9,12) 93.0621 estimate D2E/DX2 ! ! A19 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A20 A(10,9,12) 120.0 estimate D2E/DX2 ! ! A21 A(11,9,12) 120.0 estimate D2E/DX2 ! ! A22 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A23 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A24 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A25 A(1,14,12) 87.044 estimate D2E/DX2 ! ! A26 A(1,14,15) 93.0621 estimate D2E/DX2 ! ! A27 A(1,14,16) 89.894 estimate D2E/DX2 ! ! A28 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A29 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A30 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.9999 estimate D2E/DX2 ! ! D5 D(14,1,4,5) -88.3527 estimate D2E/DX2 ! ! D6 D(14,1,4,6) 91.6472 estimate D2E/DX2 ! ! D7 D(2,1,14,12) 59.9495 estimate D2E/DX2 ! ! D8 D(2,1,14,15) -59.9592 estimate D2E/DX2 ! ! D9 D(2,1,14,16) 180.0 estimate D2E/DX2 ! ! D10 D(3,1,14,12) 180.0 estimate D2E/DX2 ! ! D11 D(3,1,14,15) 60.0913 estimate D2E/DX2 ! ! D12 D(3,1,14,16) -59.9495 estimate D2E/DX2 ! ! D13 D(4,1,14,12) -60.0913 estimate D2E/DX2 ! ! D14 D(4,1,14,15) 180.0 estimate D2E/DX2 ! ! D15 D(4,1,14,16) 59.9592 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 180.0 estimate D2E/DX2 ! ! D17 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D18 D(1,4,6,9) -88.169 estimate D2E/DX2 ! ! D19 D(5,4,6,7) -0.0001 estimate D2E/DX2 ! ! D20 D(5,4,6,8) 179.9999 estimate D2E/DX2 ! ! D21 D(5,4,6,9) 91.831 estimate D2E/DX2 ! ! D22 D(4,6,9,10) -59.9495 estimate D2E/DX2 ! ! D23 D(4,6,9,11) -180.0 estimate D2E/DX2 ! ! D24 D(4,6,9,12) 60.0913 estimate D2E/DX2 ! ! D25 D(7,6,9,10) 59.9592 estimate D2E/DX2 ! ! D26 D(7,6,9,11) -60.0913 estimate D2E/DX2 ! ! D27 D(7,6,9,12) 180.0 estimate D2E/DX2 ! ! D28 D(8,6,9,10) -180.0 estimate D2E/DX2 ! ! D29 D(8,6,9,11) 59.9495 estimate D2E/DX2 ! ! D30 D(8,6,9,12) -59.9592 estimate D2E/DX2 ! ! D31 D(6,9,12,13) 88.3527 estimate D2E/DX2 ! ! D32 D(6,9,12,14) -91.6472 estimate D2E/DX2 ! ! D33 D(10,9,12,13) 179.9999 estimate D2E/DX2 ! ! D34 D(10,9,12,14) -0.0001 estimate D2E/DX2 ! ! D35 D(11,9,12,13) -0.0001 estimate D2E/DX2 ! ! D36 D(11,9,12,14) 179.9999 estimate D2E/DX2 ! ! D37 D(9,12,14,1) 88.169 estimate D2E/DX2 ! ! D38 D(9,12,14,15) -180.0 estimate D2E/DX2 ! ! D39 D(9,12,14,16) 0.0 estimate D2E/DX2 ! ! D40 D(13,12,14,1) -91.831 estimate D2E/DX2 ! ! D41 D(13,12,14,15) 0.0001 estimate D2E/DX2 ! ! D42 D(13,12,14,16) -179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.294658 0.909592 1.267644 2 1 0 1.323529 0.973547 0.980878 3 1 0 -0.223688 1.784916 1.599343 4 6 0 -0.373986 -0.320601 1.208794 5 1 0 -1.402857 -0.384556 1.495558 6 6 0 0.304903 -1.467031 0.774362 7 1 0 -0.205621 -2.406311 0.729430 8 1 0 1.333774 -1.403076 0.487598 9 6 0 -0.294658 -0.909592 -1.267644 10 1 0 -1.323529 -0.973547 -0.980878 11 1 0 0.223688 -1.784916 -1.599343 12 6 0 0.373986 0.320601 -1.208794 13 1 0 1.402857 0.384556 -1.495558 14 6 0 -0.304903 1.467031 -0.774362 15 1 0 0.205621 2.406311 -0.729430 16 1 0 -1.333774 1.403076 -0.487598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853295 0.000000 4 C 1.401400 2.146700 2.146700 0.000000 5 H 2.146700 3.089097 2.471400 1.070000 0.000000 6 C 2.427296 2.652672 3.396345 1.401400 2.146700 7 H 3.396345 3.718193 4.280591 2.146700 2.471400 8 H 2.652672 2.427296 3.718193 2.146700 3.089097 9 C 3.175595 3.349714 3.935101 2.546752 3.023086 10 H 3.349714 3.827084 3.933993 2.474395 2.546750 11 H 3.935101 3.933993 4.814087 3.222897 3.766307 12 C 2.546752 2.474395 3.222897 2.610619 3.311787 13 H 3.023086 2.546750 3.766307 3.311787 4.172570 14 C 2.200000 2.444624 2.396273 2.670826 3.128325 15 H 2.497278 2.495532 2.448187 3.395394 3.914934 16 H 2.444625 3.066297 2.394454 2.601923 2.670825 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.853295 0.000000 9 C 2.200000 2.497278 2.444625 0.000000 10 H 2.444624 2.495532 3.066297 1.070000 0.000000 11 H 2.396273 2.448187 2.394454 1.070000 1.853295 12 C 2.670826 3.395394 2.601923 1.401400 2.146700 13 H 3.128325 3.914934 2.670825 2.146700 3.089097 14 C 3.373297 4.156203 3.537700 2.427296 2.652672 15 H 4.156203 5.045663 4.155155 3.396345 3.718193 16 H 3.537700 4.155155 3.992657 2.652672 2.427296 11 12 13 14 15 11 H 0.000000 12 C 2.146700 0.000000 13 H 2.471400 1.070000 0.000000 14 C 3.396345 1.401400 2.146700 0.000000 15 H 4.280591 2.146700 2.471400 1.070000 0.000000 16 H 3.718193 2.146700 3.089097 1.070000 1.853295 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.294658 0.909592 1.267644 2 1 0 1.323529 0.973547 0.980878 3 1 0 -0.223688 1.784916 1.599343 4 6 0 -0.373986 -0.320601 1.208794 5 1 0 -1.402857 -0.384556 1.495558 6 6 0 0.304903 -1.467031 0.774362 7 1 0 -0.205621 -2.406311 0.729430 8 1 0 1.333774 -1.403076 0.487598 9 6 0 -0.294658 -0.909592 -1.267644 10 1 0 -1.323529 -0.973547 -0.980878 11 1 0 0.223688 -1.784916 -1.599343 12 6 0 0.373986 0.320601 -1.208794 13 1 0 1.402857 0.384556 -1.495558 14 6 0 -0.304903 1.467031 -0.774362 15 1 0 0.205621 2.406311 -0.729430 16 1 0 -1.333774 1.403076 -0.487598 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5474963 4.0081932 2.5330379 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7043053921 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.04D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.566922422 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0019 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17500 -11.17469 -11.16595 -11.16571 -11.15497 Alpha occ. eigenvalues -- -11.15457 -1.09826 -1.02386 -0.94824 -0.86612 Alpha occ. eigenvalues -- -0.76153 -0.75951 -0.65706 -0.63597 -0.61440 Alpha occ. eigenvalues -- -0.57190 -0.54011 -0.51257 -0.51039 -0.50650 Alpha occ. eigenvalues -- -0.48320 -0.28842 -0.27466 Alpha virt. eigenvalues -- 0.13821 0.19277 0.26081 0.27778 0.27826 Alpha virt. eigenvalues -- 0.29810 0.33134 0.33165 0.36796 0.37721 Alpha virt. eigenvalues -- 0.38690 0.39457 0.42546 0.52117 0.54945 Alpha virt. eigenvalues -- 0.56061 0.60203 0.89843 0.89984 0.92028 Alpha virt. eigenvalues -- 0.94862 0.96509 1.00448 1.04110 1.04804 Alpha virt. eigenvalues -- 1.05475 1.08227 1.13131 1.13526 1.18691 Alpha virt. eigenvalues -- 1.22095 1.27978 1.30814 1.33186 1.35319 Alpha virt. eigenvalues -- 1.35832 1.37627 1.41741 1.42475 1.42977 Alpha virt. eigenvalues -- 1.48970 1.59105 1.60576 1.66522 1.73077 Alpha virt. eigenvalues -- 1.77233 1.83745 2.15832 2.17306 2.25825 Alpha virt. eigenvalues -- 2.80524 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.381688 0.402793 0.392336 0.459781 -0.034061 -0.106911 2 H 0.402793 0.456820 -0.018118 -0.051252 0.001619 0.001474 3 H 0.392336 -0.018118 0.455381 -0.047788 -0.001002 0.002797 4 C 0.459781 -0.051252 -0.047788 5.362092 0.405745 0.454241 5 H -0.034061 0.001619 -0.001002 0.405745 0.443344 -0.034943 6 C -0.106911 0.001474 0.002797 0.454241 -0.034943 5.351627 7 H 0.002793 0.000026 -0.000051 -0.047726 -0.000950 0.390234 8 H 0.001571 0.001490 0.000021 -0.050210 0.001602 0.399717 9 C -0.022094 0.000720 0.000175 -0.070667 0.000079 0.046118 10 H 0.000720 0.000018 -0.000007 -0.005910 0.000510 -0.014343 11 H 0.000175 -0.000007 0.000000 0.000456 -0.000004 -0.007647 12 C -0.070667 -0.005910 0.000456 -0.096294 0.000810 -0.049261 13 H 0.000079 0.000510 -0.000004 0.000810 0.000004 0.000212 14 C 0.046118 -0.014343 -0.007647 -0.049261 0.000212 -0.011307 15 H -0.005534 -0.000197 -0.000900 0.000829 -0.000003 0.000025 16 H -0.012973 0.000862 -0.000631 -0.003419 0.000572 0.000360 7 8 9 10 11 12 1 C 0.002793 0.001571 -0.022094 0.000720 0.000175 -0.070667 2 H 0.000026 0.001490 0.000720 0.000018 -0.000007 -0.005910 3 H -0.000051 0.000021 0.000175 -0.000007 0.000000 0.000456 4 C -0.047726 -0.050210 -0.070667 -0.005910 0.000456 -0.096294 5 H -0.000950 0.001602 0.000079 0.000510 -0.000004 0.000810 6 C 0.390234 0.399717 0.046118 -0.014343 -0.007647 -0.049261 7 H 0.453411 -0.018377 -0.005534 -0.000197 -0.000900 0.000829 8 H -0.018377 0.451130 -0.012973 0.000862 -0.000631 -0.003419 9 C -0.005534 -0.012973 5.381688 0.402793 0.392336 0.459781 10 H -0.000197 0.000862 0.402793 0.456820 -0.018118 -0.051252 11 H -0.000900 -0.000631 0.392336 -0.018118 0.455381 -0.047788 12 C 0.000829 -0.003419 0.459781 -0.051252 -0.047788 5.362092 13 H -0.000003 0.000572 -0.034061 0.001619 -0.001002 0.405745 14 C 0.000025 0.000360 -0.106911 0.001474 0.002797 0.454241 15 H 0.000000 -0.000001 0.002793 0.000026 -0.000051 -0.047726 16 H -0.000001 0.000013 0.001571 0.001490 0.000021 -0.050210 13 14 15 16 1 C 0.000079 0.046118 -0.005534 -0.012973 2 H 0.000510 -0.014343 -0.000197 0.000862 3 H -0.000004 -0.007647 -0.000900 -0.000631 4 C 0.000810 -0.049261 0.000829 -0.003419 5 H 0.000004 0.000212 -0.000003 0.000572 6 C 0.000212 -0.011307 0.000025 0.000360 7 H -0.000003 0.000025 0.000000 -0.000001 8 H 0.000572 0.000360 -0.000001 0.000013 9 C -0.034061 -0.106911 0.002793 0.001571 10 H 0.001619 0.001474 0.000026 0.001490 11 H -0.001002 0.002797 -0.000051 0.000021 12 C 0.405745 0.454241 -0.047726 -0.050210 13 H 0.443344 -0.034943 -0.000950 0.001602 14 C -0.034943 5.351627 0.390234 0.399717 15 H -0.000950 0.390234 0.453411 -0.018377 16 H 0.001602 0.399717 -0.018377 0.451130 Mulliken charges: 1 1 C -0.435815 2 H 0.223496 3 H 0.224982 4 C -0.261426 5 H 0.216465 6 C -0.422392 7 H 0.226420 8 H 0.228272 9 C -0.435815 10 H 0.223496 11 H 0.224982 12 C -0.261426 13 H 0.216465 14 C -0.422392 15 H 0.226420 16 H 0.228272 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012662 4 C -0.044961 6 C 0.032299 9 C 0.012662 12 C -0.044961 14 C 0.032299 Electronic spatial extent (au): = 563.6426 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0089 YY= -35.7091 ZZ= -46.8405 XY= 0.3173 XZ= -2.4260 YZ= 1.8728 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5106 YY= 3.8104 ZZ= -7.3210 XY= 0.3173 XZ= -2.4260 YZ= 1.8728 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7926 YYYY= -313.3482 ZZZZ= -386.2773 XXXY= 2.2009 XXXZ= -6.7169 YYYX= 5.1125 YYYZ= 14.1425 ZZZX= -13.2650 ZZZY= 17.0972 XXYY= -71.5975 XXZZ= -72.7486 YYZZ= -116.3518 XXYZ= 2.9419 YYXZ= -6.2374 ZZXY= 0.4471 N-N= 2.317043053921D+02 E-N=-1.001594282376D+03 KE= 2.311390067004D+02 Symmetry AG KE= 1.141429561442D+02 Symmetry AU KE= 1.169960505562D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.039643727 -0.018281456 -0.026749242 2 1 0.002959689 0.001401786 0.015608707 3 1 0.006758039 0.001221424 0.012072795 4 6 0.051085335 -0.009122603 0.061582401 5 1 -0.002483648 -0.000208625 -0.000107841 6 6 -0.039335655 0.037512924 -0.021576367 7 1 0.005531973 -0.005001374 0.006327905 8 1 0.003281232 -0.006832730 0.013010457 9 6 0.039643727 0.018281456 0.026749242 10 1 -0.002959689 -0.001401786 -0.015608707 11 1 -0.006758039 -0.001221424 -0.012072795 12 6 -0.051085335 0.009122603 -0.061582401 13 1 0.002483648 0.000208625 0.000107841 14 6 0.039335655 -0.037512924 0.021576367 15 1 -0.005531973 0.005001374 -0.006327905 16 1 -0.003281232 0.006832730 -0.013010457 ------------------------------------------------------------------- Cartesian Forces: Max 0.061582401 RMS 0.023543060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026724328 RMS 0.009984856 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00815 0.01844 0.02070 0.02070 0.03498 Eigenvalues --- 0.03753 0.04598 0.04702 0.05412 0.05812 Eigenvalues --- 0.05840 0.05979 0.06062 0.07791 0.08085 Eigenvalues --- 0.08114 0.08122 0.08133 0.08157 0.08264 Eigenvalues --- 0.09436 0.10345 0.10706 0.11935 0.15930 Eigenvalues --- 0.16000 0.16000 0.22019 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.40937 0.42022 Eigenvalues --- 0.45389 0.45389 RFO step: Lambda=-5.96253357D-02 EMin= 8.14538557D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.735 Iteration 1 RMS(Cart)= 0.07439103 RMS(Int)= 0.00168668 Iteration 2 RMS(Cart)= 0.00152080 RMS(Int)= 0.00130700 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00130700 ClnCor: largest displacement from symmetrization is 6.88D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.00125 0.00000 -0.00213 -0.00213 2.01987 R2 2.02201 0.00147 0.00000 0.00250 0.00250 2.02451 R3 2.64826 -0.02672 0.00000 -0.03826 -0.03826 2.61000 R4 4.15740 0.02622 0.00000 0.16145 0.16145 4.31884 R5 2.02201 0.00237 0.00000 0.00404 0.00404 2.02604 R6 2.64826 -0.02262 0.00000 -0.03239 -0.03239 2.61587 R7 2.02201 0.00149 0.00000 0.00253 0.00253 2.02454 R8 2.02201 -0.00074 0.00000 -0.00126 -0.00126 2.02075 R9 4.15740 0.02622 0.00000 0.16145 0.16145 4.31884 R10 2.02201 -0.00125 0.00000 -0.00213 -0.00213 2.01987 R11 2.02201 0.00147 0.00000 0.00250 0.00250 2.02451 R12 2.64826 -0.02672 0.00000 -0.03826 -0.03826 2.61000 R13 2.02201 0.00237 0.00000 0.00404 0.00404 2.02604 R14 2.64826 -0.02262 0.00000 -0.03239 -0.03239 2.61587 R15 2.02201 0.00149 0.00000 0.00253 0.00253 2.02454 R16 2.02201 -0.00074 0.00000 -0.00126 -0.00126 2.02075 A1 2.09440 -0.00298 0.00000 -0.01636 -0.01870 2.07569 A2 2.09440 0.00068 0.00000 0.00487 0.00255 2.09695 A3 1.56894 -0.00161 0.00000 0.01071 0.01078 1.57973 A4 2.09440 0.00230 0.00000 0.01149 0.00868 2.10308 A5 1.51921 0.01547 0.00000 0.06771 0.06711 1.58632 A6 1.62424 0.00205 0.00000 0.03557 0.03511 1.65935 A7 2.09440 -0.00052 0.00000 -0.00305 -0.00303 2.09136 A8 2.09440 0.00149 0.00000 0.00756 0.00359 2.09798 A9 2.09440 -0.00096 0.00000 -0.00451 -0.00447 2.08993 A10 2.09440 0.00221 0.00000 0.01090 0.00756 2.10196 A11 2.09440 0.00072 0.00000 0.00446 0.00075 2.09514 A12 1.51921 0.01698 0.00000 0.08849 0.08805 1.60726 A13 2.09440 -0.00293 0.00000 -0.01535 -0.01700 2.07740 A14 1.62424 0.00222 0.00000 0.02629 0.02561 1.64985 A15 1.56895 -0.00174 0.00000 0.00915 0.00892 1.57787 A16 1.56894 -0.00161 0.00000 0.01071 0.01078 1.57973 A17 1.51921 0.01547 0.00000 0.06771 0.06711 1.58632 A18 1.62424 0.00205 0.00000 0.03557 0.03511 1.65935 A19 2.09440 -0.00298 0.00000 -0.01636 -0.01870 2.07569 A20 2.09440 0.00068 0.00000 0.00487 0.00255 2.09695 A21 2.09440 0.00230 0.00000 0.01149 0.00868 2.10308 A22 2.09440 -0.00052 0.00000 -0.00305 -0.00303 2.09136 A23 2.09440 0.00149 0.00000 0.00756 0.00359 2.09798 A24 2.09440 -0.00096 0.00000 -0.00451 -0.00447 2.08993 A25 1.51921 0.01698 0.00000 0.08849 0.08805 1.60726 A26 1.62424 0.00222 0.00000 0.02629 0.02561 1.64985 A27 1.56895 -0.00174 0.00000 0.00915 0.00892 1.57787 A28 2.09440 0.00221 0.00000 0.01090 0.00756 2.10196 A29 2.09440 0.00072 0.00000 0.00446 0.00075 2.09514 A30 2.09440 -0.00293 0.00000 -0.01535 -0.01700 2.07740 D1 -3.14159 -0.00757 0.00000 -0.06115 -0.06101 3.08058 D2 0.00000 -0.02022 0.00000 -0.15633 -0.15615 -0.15614 D3 0.00000 0.01094 0.00000 0.07131 0.07140 0.07140 D4 -3.14159 -0.00171 0.00000 -0.02386 -0.02374 3.11786 D5 -1.54205 -0.00820 0.00000 -0.02782 -0.02779 -1.56983 D6 1.59955 -0.02085 0.00000 -0.12300 -0.12292 1.47662 D7 1.04632 0.00261 0.00000 0.01593 0.01669 1.06301 D8 -1.04649 -0.00009 0.00000 0.00294 0.00194 -1.04454 D9 3.14159 0.00290 0.00000 0.01701 0.01725 -3.12434 D10 3.14159 -0.00077 0.00000 -0.00327 -0.00265 3.13894 D11 1.04879 -0.00347 0.00000 -0.01626 -0.01740 1.03139 D12 -1.04632 -0.00048 0.00000 -0.00219 -0.00208 -1.04840 D13 -1.04879 0.00197 0.00000 0.00938 0.01162 -1.03717 D14 3.14159 -0.00073 0.00000 -0.00361 -0.00313 3.13846 D15 1.04649 0.00226 0.00000 0.01046 0.01219 1.05867 D16 3.14159 -0.00017 0.00000 0.01083 0.01063 -3.13096 D17 0.00000 0.01988 0.00000 0.15333 0.15323 0.15323 D18 -1.53884 0.01210 0.00000 0.09180 0.09200 -1.44684 D19 0.00000 -0.01282 0.00000 -0.08435 -0.08442 -0.08442 D20 3.14159 0.00723 0.00000 0.05816 0.05817 -3.08342 D21 1.60275 -0.00055 0.00000 -0.00337 -0.00306 1.59969 D22 -1.04632 -0.00261 0.00000 -0.01593 -0.01669 -1.06301 D23 -3.14159 0.00077 0.00000 0.00327 0.00265 -3.13894 D24 1.04879 -0.00197 0.00000 -0.00938 -0.01162 1.03717 D25 1.04649 0.00009 0.00000 -0.00294 -0.00194 1.04454 D26 -1.04879 0.00347 0.00000 0.01626 0.01740 -1.03139 D27 3.14159 0.00073 0.00000 0.00361 0.00313 -3.13846 D28 -3.14159 -0.00290 0.00000 -0.01701 -0.01725 3.12434 D29 1.04632 0.00048 0.00000 0.00219 0.00208 1.04840 D30 -1.04649 -0.00226 0.00000 -0.01046 -0.01219 -1.05867 D31 1.54205 0.00820 0.00000 0.02782 0.02779 1.56983 D32 -1.59955 0.02085 0.00000 0.12300 0.12292 -1.47662 D33 3.14159 0.00757 0.00000 0.06115 0.06101 -3.08058 D34 0.00000 0.02022 0.00000 0.15633 0.15615 0.15614 D35 0.00000 -0.01094 0.00000 -0.07131 -0.07140 -0.07140 D36 3.14159 0.00171 0.00000 0.02386 0.02374 -3.11786 D37 1.53884 -0.01210 0.00000 -0.09180 -0.09200 1.44684 D38 -3.14159 0.00017 0.00000 -0.01083 -0.01063 3.13096 D39 0.00000 -0.01988 0.00000 -0.15333 -0.15323 -0.15323 D40 -1.60275 0.00055 0.00000 0.00337 0.00306 -1.59969 D41 0.00000 0.01282 0.00000 0.08435 0.08442 0.08442 D42 -3.14159 -0.00723 0.00000 -0.05816 -0.05817 3.08342 Item Value Threshold Converged? Maximum Force 0.026724 0.000450 NO RMS Force 0.009985 0.000300 NO Maximum Displacement 0.240749 0.001800 NO RMS Displacement 0.074560 0.001200 NO Predicted change in Energy=-3.593397D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.280827 0.897422 1.332868 2 1 0 1.318611 0.964426 1.085887 3 1 0 -0.220701 1.768136 1.704428 4 6 0 -0.357503 -0.327307 1.320269 5 1 0 -1.383664 -0.396942 1.622956 6 6 0 0.286079 -1.442901 0.812890 7 1 0 -0.209192 -2.392665 0.792405 8 1 0 1.323749 -1.393278 0.559410 9 6 0 -0.280827 -0.897422 -1.332868 10 1 0 -1.318611 -0.964426 -1.085887 11 1 0 0.220701 -1.768136 -1.704428 12 6 0 0.357503 0.327307 -1.320269 13 1 0 1.383664 0.396942 -1.622956 14 6 0 -0.286079 1.442901 -0.812890 15 1 0 0.209192 2.392665 -0.792405 16 1 0 -1.323749 1.393278 -0.559410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068871 0.000000 3 H 1.071322 1.843373 0.000000 4 C 1.381153 2.129053 2.134754 0.000000 5 H 2.128393 3.073118 2.459001 1.072136 0.000000 6 C 2.397397 2.633604 3.370820 1.384261 2.130324 7 H 3.369998 3.700050 4.259599 2.136899 2.460104 8 H 2.633103 2.415776 3.700126 2.131152 3.074720 9 C 3.262370 3.446020 4.041532 2.714783 3.194312 10 H 3.446020 3.923265 4.056866 2.668190 2.768412 11 H 4.041532 4.056866 4.931568 3.399868 3.940260 12 C 2.714783 2.668190 3.399868 2.812863 3.495537 13 H 3.194312 2.768412 3.940260 3.495537 4.338699 14 C 2.285434 2.531664 2.539083 2.772924 3.243927 15 H 2.599552 2.607424 2.609410 3.490385 4.019088 16 H 2.530069 3.142130 2.546015 2.725296 2.823331 6 7 8 9 10 6 C 0.000000 7 H 1.071338 0.000000 8 H 1.069333 1.844714 0.000000 9 C 2.285434 2.599552 2.530069 0.000000 10 H 2.531664 2.607424 3.142130 1.068871 0.000000 11 H 2.539083 2.609410 2.546015 1.071322 1.843373 12 C 2.772924 3.490385 2.725296 1.381153 2.129053 13 H 3.243927 4.019088 2.823331 2.128393 3.073118 14 C 3.361306 4.158660 3.538172 2.397397 2.633604 15 H 4.158660 5.058266 4.171691 3.369998 3.700050 16 H 3.538172 4.171691 4.003236 2.633103 2.415776 11 12 13 14 15 11 H 0.000000 12 C 2.134754 0.000000 13 H 2.459001 1.072136 0.000000 14 C 3.370820 1.384261 2.130324 0.000000 15 H 4.259599 2.136899 2.460104 1.071338 0.000000 16 H 3.700126 2.131152 3.074720 1.069333 1.844714 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.280827 0.897422 1.332868 2 1 0 1.318611 0.964426 1.085887 3 1 0 -0.220701 1.768136 1.704428 4 6 0 -0.357503 -0.327307 1.320269 5 1 0 -1.383664 -0.396942 1.622956 6 6 0 0.286079 -1.442901 0.812890 7 1 0 -0.209192 -2.392665 0.792405 8 1 0 1.323749 -1.393278 0.559410 9 6 0 -0.280827 -0.897422 -1.332868 10 1 0 -1.318611 -0.964426 -1.085887 11 1 0 0.220701 -1.768136 -1.704428 12 6 0 0.357503 0.327307 -1.320269 13 1 0 1.383664 0.396942 -1.622956 14 6 0 -0.286079 1.442901 -0.812890 15 1 0 0.209192 2.392665 -0.792405 16 1 0 -1.323749 1.393278 -0.559410 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5628663 3.6946125 2.3880453 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6304725729 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.15D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day 4\{extraoptchairTS}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001156 0.000078 0.000235 Ang= 0.14 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.596491162 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025399194 0.000849935 -0.025314017 2 1 0.002766555 0.001605865 0.008880742 3 1 0.005227454 0.000801148 0.007278695 4 6 0.027582276 -0.006553483 0.026547032 5 1 -0.001412431 -0.000066716 -0.000195968 6 6 -0.025824974 0.017536552 -0.022942467 7 1 0.004488402 -0.003210391 0.003600637 8 1 0.002588223 -0.005088203 0.007355360 9 6 0.025399194 -0.000849935 0.025314017 10 1 -0.002766555 -0.001605865 -0.008880742 11 1 -0.005227454 -0.000801148 -0.007278695 12 6 -0.027582276 0.006553483 -0.026547032 13 1 0.001412431 0.000066716 0.000195968 14 6 0.025824974 -0.017536552 0.022942467 15 1 -0.004488402 0.003210391 -0.003600637 16 1 -0.002588223 0.005088203 -0.007355360 ------------------------------------------------------------------- Cartesian Forces: Max 0.027582276 RMS 0.013841552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009959470 RMS 0.004000460 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.96D-02 DEPred=-3.59D-02 R= 8.23D-01 TightC=F SS= 1.41D+00 RLast= 5.24D-01 DXNew= 5.0454D-01 1.5714D+00 Trust test= 8.23D-01 RLast= 5.24D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00746 0.01823 0.02076 0.02082 0.03478 Eigenvalues --- 0.04102 0.04668 0.05020 0.05507 0.05787 Eigenvalues --- 0.05795 0.05844 0.07631 0.07973 0.08000 Eigenvalues --- 0.08103 0.08156 0.08177 0.08226 0.09040 Eigenvalues --- 0.09371 0.10377 0.10628 0.13351 0.15656 Eigenvalues --- 0.15923 0.16092 0.22042 0.37185 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37261 0.41403 0.42505 Eigenvalues --- 0.44297 0.45448 RFO step: Lambda=-1.47472530D-02 EMin= 7.45949851D-03 Quartic linear search produced a step of 0.80647. Iteration 1 RMS(Cart)= 0.05321500 RMS(Int)= 0.00776683 Iteration 2 RMS(Cart)= 0.00528000 RMS(Int)= 0.00426143 Iteration 3 RMS(Cart)= 0.00003827 RMS(Int)= 0.00426125 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00426125 ClnCor: largest displacement from symmetrization is 8.20D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01987 0.00073 -0.00172 0.00541 0.00369 2.02357 R2 2.02451 0.00073 0.00202 0.00089 0.00290 2.02741 R3 2.61000 -0.00556 -0.03086 0.01573 -0.01513 2.59488 R4 4.31884 0.00051 0.13020 -0.19597 -0.06577 4.25307 R5 2.02604 0.00130 0.00326 0.00200 0.00526 2.03130 R6 2.61587 -0.00613 -0.02612 0.00799 -0.01813 2.59774 R7 2.02454 0.00070 0.00204 0.00074 0.00278 2.02732 R8 2.02075 0.00053 -0.00102 0.00364 0.00263 2.02337 R9 4.31884 0.00051 0.13020 -0.19597 -0.06577 4.25307 R10 2.01987 0.00073 -0.00172 0.00541 0.00369 2.02357 R11 2.02451 0.00073 0.00202 0.00089 0.00290 2.02741 R12 2.61000 -0.00556 -0.03086 0.01573 -0.01513 2.59488 R13 2.02604 0.00130 0.00326 0.00200 0.00526 2.03130 R14 2.61587 -0.00613 -0.02612 0.00799 -0.01813 2.59774 R15 2.02454 0.00070 0.00204 0.00074 0.00278 2.02732 R16 2.02075 0.00053 -0.00102 0.00364 0.00263 2.02337 A1 2.07569 -0.00250 -0.01508 -0.02713 -0.05215 2.02354 A2 2.09695 -0.00096 0.00206 -0.00730 -0.01349 2.08346 A3 1.57973 0.00070 0.00870 0.03599 0.04598 1.62570 A4 2.10308 0.00225 0.00700 0.01960 0.01653 2.11961 A5 1.58632 0.00783 0.05412 0.05188 0.10411 1.69043 A6 1.65935 0.00062 0.02832 0.02431 0.04865 1.70800 A7 2.09136 -0.00132 -0.00245 -0.02026 -0.02301 2.06836 A8 2.09798 0.00263 0.00289 0.03876 0.03144 2.12943 A9 2.08993 -0.00175 -0.00360 -0.02306 -0.02667 2.06326 A10 2.10196 0.00215 0.00610 0.01847 0.01395 2.11591 A11 2.09514 -0.00107 0.00060 -0.00734 -0.01873 2.07641 A12 1.60726 0.00699 0.07101 0.03417 0.10215 1.70941 A13 2.07740 -0.00242 -0.01371 -0.02599 -0.04660 2.03080 A14 1.64985 0.00165 0.02065 0.03236 0.05112 1.70097 A15 1.57787 0.00072 0.00720 0.03809 0.04563 1.62350 A16 1.57973 0.00070 0.00870 0.03599 0.04598 1.62570 A17 1.58632 0.00783 0.05412 0.05188 0.10411 1.69043 A18 1.65935 0.00062 0.02832 0.02431 0.04865 1.70800 A19 2.07569 -0.00250 -0.01508 -0.02713 -0.05215 2.02354 A20 2.09695 -0.00096 0.00206 -0.00730 -0.01349 2.08346 A21 2.10308 0.00225 0.00700 0.01960 0.01653 2.11961 A22 2.09136 -0.00132 -0.00245 -0.02026 -0.02301 2.06836 A23 2.09798 0.00263 0.00289 0.03876 0.03144 2.12943 A24 2.08993 -0.00175 -0.00360 -0.02306 -0.02667 2.06326 A25 1.60726 0.00699 0.07101 0.03417 0.10215 1.70941 A26 1.64985 0.00165 0.02065 0.03236 0.05112 1.70097 A27 1.57787 0.00072 0.00720 0.03809 0.04563 1.62350 A28 2.10196 0.00215 0.00610 0.01847 0.01395 2.11591 A29 2.09514 -0.00107 0.00060 -0.00734 -0.01873 2.07641 A30 2.07740 -0.00242 -0.01371 -0.02599 -0.04660 2.03080 D1 3.08058 -0.00448 -0.04920 -0.05845 -0.10562 2.97497 D2 -0.15614 -0.00995 -0.12593 -0.11508 -0.23911 -0.39526 D3 0.07140 0.00639 0.05758 0.07443 0.13135 0.20275 D4 3.11786 0.00092 -0.01914 0.01781 -0.00214 3.11571 D5 -1.56983 -0.00342 -0.02241 -0.00322 -0.02582 -1.59566 D6 1.47662 -0.00889 -0.09913 -0.05985 -0.15932 1.31731 D7 1.06301 0.00272 0.01346 0.04372 0.05841 1.12141 D8 -1.04454 -0.00039 0.00156 0.01832 0.01726 -1.02728 D9 -3.12434 0.00189 0.01391 0.03913 0.05359 -3.07075 D10 3.13894 0.00038 -0.00214 0.01837 0.01764 -3.12661 D11 1.03139 -0.00273 -0.01403 -0.00703 -0.02351 1.00788 D12 -1.04840 -0.00045 -0.00168 0.01378 0.01281 -1.03559 D13 -1.03717 0.00358 0.00937 0.04565 0.06015 -0.97702 D14 3.13846 0.00047 -0.00252 0.02026 0.01901 -3.12572 D15 1.05867 0.00274 0.00983 0.04107 0.05533 1.11400 D16 -3.13096 -0.00117 0.00858 -0.00725 0.00193 -3.12903 D17 0.15323 0.00996 0.12358 0.11616 0.23797 0.39121 D18 -1.44684 0.00513 0.07419 0.05269 0.12878 -1.31806 D19 -0.08442 -0.00661 -0.06808 -0.06368 -0.13100 -0.21543 D20 -3.08342 0.00452 0.04691 0.05973 0.10504 -2.97838 D21 1.59969 -0.00031 -0.00247 -0.00374 -0.00415 1.59554 D22 -1.06301 -0.00272 -0.01346 -0.04372 -0.05841 -1.12141 D23 -3.13894 -0.00038 0.00214 -0.01837 -0.01764 3.12661 D24 1.03717 -0.00358 -0.00937 -0.04565 -0.06015 0.97702 D25 1.04454 0.00039 -0.00156 -0.01832 -0.01726 1.02728 D26 -1.03139 0.00273 0.01403 0.00703 0.02351 -1.00788 D27 -3.13846 -0.00047 0.00252 -0.02026 -0.01901 3.12572 D28 3.12434 -0.00189 -0.01391 -0.03913 -0.05359 3.07075 D29 1.04840 0.00045 0.00168 -0.01378 -0.01281 1.03559 D30 -1.05867 -0.00274 -0.00983 -0.04107 -0.05533 -1.11400 D31 1.56983 0.00342 0.02241 0.00322 0.02582 1.59566 D32 -1.47662 0.00889 0.09913 0.05985 0.15932 -1.31731 D33 -3.08058 0.00448 0.04920 0.05845 0.10562 -2.97497 D34 0.15614 0.00995 0.12593 0.11508 0.23911 0.39526 D35 -0.07140 -0.00639 -0.05758 -0.07443 -0.13135 -0.20275 D36 -3.11786 -0.00092 0.01914 -0.01781 0.00214 -3.11571 D37 1.44684 -0.00513 -0.07419 -0.05269 -0.12878 1.31806 D38 3.13096 0.00117 -0.00858 0.00725 -0.00193 3.12903 D39 -0.15323 -0.00996 -0.12358 -0.11616 -0.23797 -0.39121 D40 -1.59969 0.00031 0.00247 0.00374 0.00415 -1.59554 D41 0.08442 0.00661 0.06808 0.06368 0.13100 0.21543 D42 3.08342 -0.00452 -0.04691 -0.05973 -0.10504 2.97838 Item Value Threshold Converged? Maximum Force 0.009959 0.000450 NO RMS Force 0.004000 0.000300 NO Maximum Displacement 0.168223 0.001800 NO RMS Displacement 0.055380 0.001200 NO Predicted change in Energy=-1.201302D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.253146 0.918982 1.343189 2 1 0 1.307488 1.000893 1.174907 3 1 0 -0.218475 1.772669 1.790200 4 6 0 -0.327385 -0.324660 1.386507 5 1 0 -1.349936 -0.402580 1.708637 6 6 0 0.252033 -1.420321 0.791940 7 1 0 -0.218129 -2.384096 0.823672 8 1 0 1.306105 -1.411593 0.604046 9 6 0 -0.253146 -0.918982 -1.343189 10 1 0 -1.307488 -1.000893 -1.174907 11 1 0 0.218475 -1.772669 -1.790200 12 6 0 0.327385 0.324660 -1.386507 13 1 0 1.349936 0.402580 -1.708637 14 6 0 -0.252033 1.420321 -0.791940 15 1 0 0.218129 2.384096 -0.823672 16 1 0 -1.306105 1.411593 -0.604046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070825 0.000000 3 H 1.072859 1.817357 0.000000 4 C 1.373149 2.115343 2.138603 0.000000 5 H 2.109490 3.052295 2.453277 1.074918 0.000000 6 C 2.403376 2.668882 3.378327 1.374666 2.107708 7 H 3.376732 3.729480 4.267654 2.137754 2.447560 8 H 2.662073 2.479107 3.724356 2.112334 3.048406 9 C 3.294096 3.530199 4.130898 2.794632 3.283787 10 H 3.530199 4.045600 4.203625 2.824666 2.945268 11 H 4.130898 4.203625 5.057630 3.533576 4.071721 12 C 2.794632 2.824666 3.533576 2.922319 3.594746 13 H 3.283787 2.945268 4.071721 3.594746 4.428922 14 C 2.250627 2.544900 2.606286 2.792181 3.283481 15 H 2.615926 2.663508 2.719705 3.538338 4.078845 16 H 2.542765 3.188137 2.654380 2.816873 2.939668 6 7 8 9 10 6 C 0.000000 7 H 1.072809 0.000000 8 H 1.070724 1.821342 0.000000 9 C 2.250627 2.615926 2.542765 0.000000 10 H 2.544900 2.663508 3.188137 1.070825 0.000000 11 H 2.606286 2.719705 2.654380 1.072859 1.817357 12 C 2.792181 3.538338 2.816873 1.373149 2.115343 13 H 3.283481 4.078845 2.939668 2.109490 3.052295 14 C 3.291202 4.133394 3.520839 2.403376 2.668882 15 H 4.133394 5.063567 4.198729 3.376732 3.729480 16 H 3.520839 4.198729 4.031564 2.662073 2.479107 11 12 13 14 15 11 H 0.000000 12 C 2.138603 0.000000 13 H 2.453277 1.074918 0.000000 14 C 3.378327 1.374666 2.107708 0.000000 15 H 4.267654 2.137754 2.447560 1.072809 0.000000 16 H 3.724356 2.112334 3.048406 1.070724 1.821342 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.253146 0.918982 1.343189 2 1 0 1.307488 1.000893 1.174907 3 1 0 -0.218475 1.772669 1.790200 4 6 0 -0.327385 -0.324660 1.386507 5 1 0 -1.349936 -0.402580 1.708637 6 6 0 0.252033 -1.420321 0.791940 7 1 0 -0.218129 -2.384096 0.823672 8 1 0 1.306105 -1.411593 0.604046 9 6 0 -0.253146 -0.918982 -1.343189 10 1 0 -1.307488 -1.000893 -1.174907 11 1 0 0.218475 -1.772669 -1.790200 12 6 0 0.327385 0.324660 -1.386507 13 1 0 1.349936 0.402580 -1.708637 14 6 0 -0.252033 1.420321 -0.791940 15 1 0 0.218129 2.384096 -0.823672 16 1 0 -1.306105 1.411593 -0.604046 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5843678 3.6200207 2.3279199 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7924518284 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.15D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day 4\{extraoptchairTS}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001299 -0.000118 0.000199 Ang= 0.15 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.611826360 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003638152 0.007083003 -0.016913424 2 1 0.001556328 0.001442045 0.001493273 3 1 0.000228527 -0.000870691 0.002222146 4 6 -0.003175580 -0.003367936 0.008369608 5 1 -0.000800107 0.000277004 0.000447065 6 6 -0.003803650 0.003216432 -0.016500063 7 1 0.000566397 -0.000316981 0.001550423 8 1 0.001626864 -0.002870416 0.000515099 9 6 0.003638152 -0.007083003 0.016913424 10 1 -0.001556328 -0.001442045 -0.001493273 11 1 -0.000228527 0.000870691 -0.002222146 12 6 0.003175580 0.003367936 -0.008369608 13 1 0.000800107 -0.000277004 -0.000447065 14 6 0.003803650 -0.003216432 0.016500063 15 1 -0.000566397 0.000316981 -0.001550423 16 1 -0.001626864 0.002870416 -0.000515099 ------------------------------------------------------------------- Cartesian Forces: Max 0.016913424 RMS 0.005647215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010271562 RMS 0.002141921 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.53D-02 DEPred=-1.20D-02 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 7.37D-01 DXNew= 8.4853D-01 2.2096D+00 Trust test= 1.28D+00 RLast= 7.37D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00714 0.01682 0.02100 0.02120 0.02817 Eigenvalues --- 0.03366 0.04530 0.05394 0.05808 0.05886 Eigenvalues --- 0.05930 0.05963 0.07008 0.07456 0.07995 Eigenvalues --- 0.08022 0.08038 0.08057 0.08683 0.08945 Eigenvalues --- 0.09041 0.10819 0.11520 0.14160 0.15284 Eigenvalues --- 0.15606 0.16544 0.22052 0.37166 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37273 0.41575 0.42939 Eigenvalues --- 0.45386 0.46439 RFO step: Lambda=-4.81481026D-03 EMin= 7.13749702D-03 Quartic linear search produced a step of 0.29293. Iteration 1 RMS(Cart)= 0.02577407 RMS(Int)= 0.00176939 Iteration 2 RMS(Cart)= 0.00089168 RMS(Int)= 0.00163614 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00163614 ClnCor: largest displacement from symmetrization is 5.59D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02357 0.00141 0.00108 0.00375 0.00483 2.02840 R2 2.02741 0.00013 0.00085 0.00028 0.00113 2.02854 R3 2.59488 0.00576 -0.00443 0.01328 0.00885 2.60373 R4 4.25307 -0.01027 -0.01927 -0.14640 -0.16566 4.08741 R5 2.03130 0.00088 0.00154 0.00256 0.00410 2.03540 R6 2.59774 0.00487 -0.00531 0.01217 0.00686 2.60460 R7 2.02732 0.00008 0.00081 0.00014 0.00095 2.02827 R8 2.02337 0.00149 0.00077 0.00433 0.00510 2.02848 R9 4.25307 -0.01027 -0.01927 -0.14640 -0.16566 4.08741 R10 2.02357 0.00141 0.00108 0.00375 0.00483 2.02840 R11 2.02741 0.00013 0.00085 0.00028 0.00113 2.02854 R12 2.59488 0.00576 -0.00443 0.01328 0.00885 2.60373 R13 2.03130 0.00088 0.00154 0.00256 0.00410 2.03540 R14 2.59774 0.00487 -0.00531 0.01217 0.00686 2.60460 R15 2.02732 0.00008 0.00081 0.00014 0.00095 2.02827 R16 2.02337 0.00149 0.00077 0.00433 0.00510 2.02848 A1 2.02354 -0.00042 -0.01528 -0.00567 -0.02481 1.99873 A2 2.08346 0.00063 -0.00395 0.01057 0.00317 2.08663 A3 1.62570 -0.00030 0.01347 0.00300 0.01686 1.64256 A4 2.11961 -0.00103 0.00484 -0.01921 -0.01845 2.10116 A5 1.69043 0.00160 0.03050 0.01720 0.04764 1.73807 A6 1.70800 0.00098 0.01425 0.01993 0.03286 1.74087 A7 2.06836 0.00003 -0.00674 -0.00171 -0.00857 2.05978 A8 2.12943 -0.00106 0.00921 -0.00880 -0.00349 2.12593 A9 2.06326 0.00084 -0.00781 0.00508 -0.00279 2.06048 A10 2.11591 -0.00081 0.00409 -0.01624 -0.01598 2.09993 A11 2.07641 0.00105 -0.00549 0.01672 0.00684 2.08325 A12 1.70941 0.00089 0.02992 0.01712 0.04591 1.75532 A13 2.03080 -0.00092 -0.01365 -0.01264 -0.02895 2.00185 A14 1.70097 0.00123 0.01498 0.01353 0.02845 1.72941 A15 1.62350 -0.00029 0.01337 0.00254 0.01582 1.63932 A16 1.62570 -0.00030 0.01347 0.00300 0.01686 1.64256 A17 1.69043 0.00160 0.03050 0.01720 0.04764 1.73807 A18 1.70800 0.00098 0.01425 0.01993 0.03286 1.74087 A19 2.02354 -0.00042 -0.01528 -0.00567 -0.02481 1.99873 A20 2.08346 0.00063 -0.00395 0.01057 0.00317 2.08663 A21 2.11961 -0.00103 0.00484 -0.01921 -0.01845 2.10116 A22 2.06836 0.00003 -0.00674 -0.00171 -0.00857 2.05978 A23 2.12943 -0.00106 0.00921 -0.00880 -0.00349 2.12593 A24 2.06326 0.00084 -0.00781 0.00508 -0.00279 2.06048 A25 1.70941 0.00089 0.02992 0.01712 0.04591 1.75532 A26 1.70097 0.00123 0.01498 0.01353 0.02845 1.72941 A27 1.62350 -0.00029 0.01337 0.00254 0.01582 1.63932 A28 2.11591 -0.00081 0.00409 -0.01624 -0.01598 2.09993 A29 2.07641 0.00105 -0.00549 0.01672 0.00684 2.08325 A30 2.03080 -0.00092 -0.01365 -0.01264 -0.02895 2.00185 D1 2.97497 -0.00097 -0.03094 -0.02234 -0.05242 2.92254 D2 -0.39526 -0.00180 -0.07004 -0.04930 -0.11838 -0.51363 D3 0.20275 0.00168 0.03848 0.02366 0.06129 0.26404 D4 3.11571 0.00085 -0.00063 -0.00330 -0.00466 3.11105 D5 -1.59566 -0.00060 -0.00756 -0.00479 -0.01217 -1.60783 D6 1.31731 -0.00143 -0.04667 -0.03175 -0.07812 1.23918 D7 1.12141 0.00011 0.01711 0.01472 0.03247 1.15389 D8 -1.02728 0.00043 0.00506 0.02396 0.02814 -0.99914 D9 -3.07075 0.00126 0.01570 0.03466 0.05065 -3.02010 D10 -3.12661 -0.00016 0.00517 0.01155 0.01713 -3.10947 D11 1.00788 0.00015 -0.00689 0.02079 0.01280 1.02069 D12 -1.03559 0.00098 0.00375 0.03149 0.03531 -1.00028 D13 -0.97702 -0.00061 0.01762 0.00050 0.02013 -0.95689 D14 -3.12572 -0.00030 0.00557 0.00974 0.01580 -3.10992 D15 1.11400 0.00053 0.01621 0.02043 0.03831 1.15231 D16 -3.12903 -0.00035 0.00057 0.01042 0.01169 -3.11734 D17 0.39121 0.00189 0.06971 0.04976 0.11879 0.50999 D18 -1.31806 0.00148 0.03772 0.03326 0.07126 -1.24680 D19 -0.21543 -0.00128 -0.03837 -0.01731 -0.05501 -0.27044 D20 -2.97838 0.00096 0.03077 0.02203 0.05208 -2.92629 D21 1.59554 0.00055 -0.00122 0.00552 0.00456 1.60010 D22 -1.12141 -0.00011 -0.01711 -0.01472 -0.03247 -1.15389 D23 3.12661 0.00016 -0.00517 -0.01155 -0.01713 3.10947 D24 0.97702 0.00061 -0.01762 -0.00050 -0.02013 0.95689 D25 1.02728 -0.00043 -0.00506 -0.02396 -0.02814 0.99914 D26 -1.00788 -0.00015 0.00689 -0.02079 -0.01280 -1.02069 D27 3.12572 0.00030 -0.00557 -0.00974 -0.01580 3.10992 D28 3.07075 -0.00126 -0.01570 -0.03466 -0.05065 3.02010 D29 1.03559 -0.00098 -0.00375 -0.03149 -0.03531 1.00028 D30 -1.11400 -0.00053 -0.01621 -0.02043 -0.03831 -1.15231 D31 1.59566 0.00060 0.00756 0.00479 0.01217 1.60783 D32 -1.31731 0.00143 0.04667 0.03175 0.07812 -1.23918 D33 -2.97497 0.00097 0.03094 0.02234 0.05242 -2.92254 D34 0.39526 0.00180 0.07004 0.04930 0.11838 0.51363 D35 -0.20275 -0.00168 -0.03848 -0.02366 -0.06129 -0.26404 D36 -3.11571 -0.00085 0.00063 0.00330 0.00466 -3.11105 D37 1.31806 -0.00148 -0.03772 -0.03326 -0.07126 1.24680 D38 3.12903 0.00035 -0.00057 -0.01042 -0.01169 3.11734 D39 -0.39121 -0.00189 -0.06971 -0.04976 -0.11879 -0.50999 D40 -1.59554 -0.00055 0.00122 -0.00552 -0.00456 -1.60010 D41 0.21543 0.00128 0.03837 0.01731 0.05501 0.27044 D42 2.97838 -0.00096 -0.03077 -0.02203 -0.05208 2.92629 Item Value Threshold Converged? Maximum Force 0.010272 0.000450 NO RMS Force 0.002142 0.000300 NO Maximum Displacement 0.078425 0.001800 NO RMS Displacement 0.025557 0.001200 NO Predicted change in Energy=-3.281269D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.234500 0.935484 1.307960 2 1 0 1.294342 1.036381 1.171186 3 1 0 -0.233505 1.770632 1.793562 4 6 0 -0.323356 -0.321590 1.391544 5 1 0 -1.342368 -0.401340 1.731208 6 6 0 0.233141 -1.407404 0.750440 7 1 0 -0.233826 -2.371746 0.813584 8 1 0 1.292840 -1.432442 0.581180 9 6 0 -0.234500 -0.935484 -1.307960 10 1 0 -1.294342 -1.036381 -1.171186 11 1 0 0.233505 -1.770632 -1.793562 12 6 0 0.323356 0.321590 -1.391544 13 1 0 1.342368 0.401340 -1.731208 14 6 0 -0.233141 1.407404 -0.750440 15 1 0 0.233826 2.371746 -0.813584 16 1 0 -1.292840 1.432442 -0.581180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073383 0.000000 3 H 1.073457 1.805766 0.000000 4 C 1.377834 2.123580 2.132390 0.000000 5 H 2.110154 3.054981 2.439452 1.077088 0.000000 6 C 2.408310 2.697270 3.377244 1.378295 2.110996 7 H 3.376612 3.752134 4.256718 2.131945 2.439959 8 H 2.693579 2.538345 3.749570 2.121973 3.054515 9 C 3.250158 3.517354 4.116128 2.769853 3.278601 10 H 3.517354 4.060090 4.218344 2.832194 2.971443 11 H 4.116128 4.218344 5.062224 3.543263 4.096626 12 C 2.769853 2.832194 3.543263 2.928736 3.612319 13 H 3.278601 2.971443 4.096626 3.612319 4.454260 14 C 2.162963 2.482641 2.569802 2.754207 3.265044 15 H 2.561991 2.616716 2.716054 3.525209 4.080485 16 H 2.479634 3.149787 2.622206 2.812147 2.951668 6 7 8 9 10 6 C 0.000000 7 H 1.073313 0.000000 8 H 1.073423 1.807488 0.000000 9 C 2.162963 2.561991 2.479634 0.000000 10 H 2.482641 2.616716 3.149787 1.073383 0.000000 11 H 2.569802 2.716054 2.622206 1.073457 1.805766 12 C 2.754207 3.525209 2.812147 1.377834 2.123580 13 H 3.265044 4.080485 2.951668 2.110154 3.054981 14 C 3.223850 4.090006 3.488059 2.408310 2.697270 15 H 4.090006 5.036575 4.187926 3.376612 3.752134 16 H 3.488059 4.187926 4.030432 2.693579 2.538345 11 12 13 14 15 11 H 0.000000 12 C 2.132390 0.000000 13 H 2.439452 1.077088 0.000000 14 C 3.377244 1.378295 2.110996 0.000000 15 H 4.256718 2.131945 2.439959 1.073313 0.000000 16 H 3.749570 2.121973 3.054515 1.073423 1.807488 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.234500 0.935484 1.307960 2 1 0 1.294342 1.036381 1.171186 3 1 0 -0.233505 1.770632 1.793562 4 6 0 -0.323356 -0.321590 1.391544 5 1 0 -1.342368 -0.401340 1.731208 6 6 0 0.233141 -1.407404 0.750440 7 1 0 -0.233826 -2.371746 0.813584 8 1 0 1.292840 -1.432442 0.581180 9 6 0 -0.234500 -0.935484 -1.307960 10 1 0 -1.294342 -1.036381 -1.171186 11 1 0 0.233505 -1.770632 -1.793562 12 6 0 0.323356 0.321590 -1.391544 13 1 0 1.342368 0.401340 -1.731208 14 6 0 -0.233141 1.407404 -0.750440 15 1 0 0.233826 2.371746 -0.813584 16 1 0 -1.292840 1.432442 -0.581180 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5918794 3.7418724 2.3653010 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9298058272 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.61D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day 4\{extraoptchairTS}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000458 0.000817 0.000110 Ang= 0.11 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.616485110 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001919870 0.005287869 -0.010364321 2 1 0.000060609 -0.000107330 0.000167057 3 1 -0.001013899 0.000155101 0.000376628 4 6 -0.005698096 -0.001124107 0.001942632 5 1 0.000639908 -0.000064726 0.000106951 6 6 0.001765953 -0.000967315 -0.010743613 7 1 -0.000699138 -0.000530527 0.000503861 8 1 -0.000004209 -0.000460812 0.000303767 9 6 -0.001919870 -0.005287869 0.010364321 10 1 -0.000060609 0.000107330 -0.000167057 11 1 0.001013899 -0.000155101 -0.000376628 12 6 0.005698096 0.001124107 -0.001942632 13 1 -0.000639908 0.000064726 -0.000106951 14 6 -0.001765953 0.000967315 0.010743613 15 1 0.000699138 0.000530527 -0.000503861 16 1 0.000004209 0.000460812 -0.000303767 ------------------------------------------------------------------- Cartesian Forces: Max 0.010743613 RMS 0.003529889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008991669 RMS 0.001706877 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.66D-03 DEPred=-3.28D-03 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 4.40D-01 DXNew= 1.4270D+00 1.3197D+00 Trust test= 1.42D+00 RLast= 4.40D-01 DXMaxT set to 1.32D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00721 0.01344 0.02045 0.02118 0.02184 Eigenvalues --- 0.03311 0.04431 0.05567 0.05823 0.05944 Eigenvalues --- 0.06138 0.06223 0.06744 0.07169 0.07972 Eigenvalues --- 0.07990 0.08059 0.08065 0.08626 0.08989 Eigenvalues --- 0.08991 0.10353 0.11159 0.14813 0.15338 Eigenvalues --- 0.15361 0.16786 0.22056 0.37162 0.37227 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37235 0.37593 0.41581 0.42962 Eigenvalues --- 0.44321 0.45419 RFO step: Lambda=-1.90327346D-03 EMin= 7.21466307D-03 Quartic linear search produced a step of 0.91600. Iteration 1 RMS(Cart)= 0.02865992 RMS(Int)= 0.00668407 Iteration 2 RMS(Cart)= 0.00925761 RMS(Int)= 0.00126215 Iteration 3 RMS(Cart)= 0.00000431 RMS(Int)= 0.00126215 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126215 ClnCor: largest displacement from symmetrization is 2.66D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02840 0.00003 0.00443 -0.00332 0.00111 2.02951 R2 2.02854 0.00073 0.00103 0.00355 0.00458 2.03312 R3 2.60373 0.00493 0.00811 0.00728 0.01539 2.61912 R4 4.08741 -0.00899 -0.15175 -0.09161 -0.24335 3.84405 R5 2.03540 -0.00057 0.00376 -0.00455 -0.00080 2.03460 R6 2.60460 0.00395 0.00628 0.00568 0.01196 2.61656 R7 2.02827 0.00081 0.00087 0.00406 0.00493 2.03320 R8 2.02848 -0.00004 0.00467 -0.00363 0.00105 2.02952 R9 4.08741 -0.00899 -0.15175 -0.09161 -0.24335 3.84405 R10 2.02840 0.00003 0.00443 -0.00332 0.00111 2.02951 R11 2.02854 0.00073 0.00103 0.00355 0.00458 2.03312 R12 2.60373 0.00493 0.00811 0.00728 0.01539 2.61912 R13 2.03540 -0.00057 0.00376 -0.00455 -0.00080 2.03460 R14 2.60460 0.00395 0.00628 0.00568 0.01196 2.61656 R15 2.02827 0.00081 0.00087 0.00406 0.00493 2.03320 R16 2.02848 -0.00004 0.00467 -0.00363 0.00105 2.02952 A1 1.99873 0.00033 -0.02273 0.00824 -0.01716 1.98156 A2 2.08663 0.00002 0.00290 -0.00391 -0.00422 2.08241 A3 1.64256 0.00024 0.01544 0.00470 0.02018 1.66274 A4 2.10116 -0.00053 -0.01690 -0.00320 -0.02301 2.07816 A5 1.73807 -0.00065 0.04364 -0.01428 0.02992 1.76800 A6 1.74087 0.00081 0.03010 0.00721 0.03703 1.77790 A7 2.05978 0.00012 -0.00785 0.00313 -0.00467 2.05512 A8 2.12593 -0.00033 -0.00320 -0.00274 -0.00926 2.11667 A9 2.06048 0.00026 -0.00255 0.00049 -0.00208 2.05840 A10 2.09993 -0.00032 -0.01464 -0.00155 -0.01852 2.08140 A11 2.08325 0.00034 0.00626 -0.00408 -0.00101 2.08223 A12 1.75532 -0.00101 0.04206 -0.00924 0.03234 1.78766 A13 2.00185 -0.00006 -0.02652 0.00669 -0.02183 1.98002 A14 1.72941 0.00079 0.02606 0.00062 0.02710 1.75651 A15 1.63932 0.00039 0.01449 0.00726 0.02148 1.66080 A16 1.64256 0.00024 0.01544 0.00470 0.02018 1.66274 A17 1.73807 -0.00065 0.04364 -0.01428 0.02992 1.76800 A18 1.74087 0.00081 0.03010 0.00721 0.03703 1.77790 A19 1.99873 0.00033 -0.02273 0.00824 -0.01716 1.98156 A20 2.08663 0.00002 0.00290 -0.00391 -0.00422 2.08241 A21 2.10116 -0.00053 -0.01690 -0.00320 -0.02301 2.07816 A22 2.05978 0.00012 -0.00785 0.00313 -0.00467 2.05512 A23 2.12593 -0.00033 -0.00320 -0.00274 -0.00926 2.11667 A24 2.06048 0.00026 -0.00255 0.00049 -0.00208 2.05840 A25 1.75532 -0.00101 0.04206 -0.00924 0.03234 1.78766 A26 1.72941 0.00079 0.02606 0.00062 0.02710 1.75651 A27 1.63932 0.00039 0.01449 0.00726 0.02148 1.66080 A28 2.09993 -0.00032 -0.01464 -0.00155 -0.01852 2.08140 A29 2.08325 0.00034 0.00626 -0.00408 -0.00101 2.08223 A30 2.00185 -0.00006 -0.02652 0.00669 -0.02183 1.98002 D1 2.92254 -0.00023 -0.04802 -0.00502 -0.05245 2.87009 D2 -0.51363 0.00002 -0.10843 -0.00146 -0.10899 -0.62262 D3 0.26404 0.00010 0.05614 -0.00986 0.04514 0.30918 D4 3.11105 0.00036 -0.00427 -0.00630 -0.01139 3.09966 D5 -1.60783 0.00055 -0.01115 0.00383 -0.00694 -1.61477 D6 1.23918 0.00080 -0.07156 0.00739 -0.06347 1.17571 D7 1.15389 -0.00019 0.02974 -0.00512 0.02551 1.17940 D8 -0.99914 0.00022 0.02578 -0.00077 0.02468 -0.97446 D9 -3.02010 0.00007 0.04640 -0.00924 0.03758 -2.98252 D10 -3.10947 0.00010 0.01569 0.00208 0.01805 -3.09143 D11 1.02069 0.00050 0.01173 0.00644 0.01722 1.03790 D12 -1.00028 0.00036 0.03235 -0.00204 0.03012 -0.97016 D13 -0.95689 -0.00042 0.01844 -0.00357 0.01656 -0.94033 D14 -3.10992 -0.00001 0.01447 0.00078 0.01573 -3.09419 D15 1.15231 -0.00016 0.03509 -0.00769 0.02863 1.18094 D16 -3.11734 -0.00001 0.01071 0.00726 0.01869 -3.09865 D17 0.50999 0.00010 0.10881 0.00303 0.11128 0.62127 D18 -1.24680 0.00015 0.06527 0.00124 0.06601 -1.18078 D19 -0.27044 0.00023 -0.05039 0.01125 -0.03836 -0.30881 D20 -2.92629 0.00033 0.04771 0.00702 0.05422 -2.87207 D21 1.60010 0.00039 0.00418 0.00523 0.00896 1.60906 D22 -1.15389 0.00019 -0.02974 0.00512 -0.02551 -1.17940 D23 3.10947 -0.00010 -0.01569 -0.00208 -0.01805 3.09143 D24 0.95689 0.00042 -0.01844 0.00357 -0.01656 0.94033 D25 0.99914 -0.00022 -0.02578 0.00077 -0.02468 0.97446 D26 -1.02069 -0.00050 -0.01173 -0.00644 -0.01722 -1.03790 D27 3.10992 0.00001 -0.01447 -0.00078 -0.01573 3.09419 D28 3.02010 -0.00007 -0.04640 0.00924 -0.03758 2.98252 D29 1.00028 -0.00036 -0.03235 0.00204 -0.03012 0.97016 D30 -1.15231 0.00016 -0.03509 0.00769 -0.02863 -1.18094 D31 1.60783 -0.00055 0.01115 -0.00383 0.00694 1.61477 D32 -1.23918 -0.00080 0.07156 -0.00739 0.06347 -1.17571 D33 -2.92254 0.00023 0.04802 0.00502 0.05245 -2.87009 D34 0.51363 -0.00002 0.10843 0.00146 0.10899 0.62262 D35 -0.26404 -0.00010 -0.05614 0.00986 -0.04514 -0.30918 D36 -3.11105 -0.00036 0.00427 0.00630 0.01139 -3.09966 D37 1.24680 -0.00015 -0.06527 -0.00124 -0.06601 1.18078 D38 3.11734 0.00001 -0.01071 -0.00726 -0.01869 3.09865 D39 -0.50999 -0.00010 -0.10881 -0.00303 -0.11128 -0.62127 D40 -1.60010 -0.00039 -0.00418 -0.00523 -0.00896 -1.60906 D41 0.27044 -0.00023 0.05039 -0.01125 0.03836 0.30881 D42 2.92629 -0.00033 -0.04771 -0.00702 -0.05422 2.87207 Item Value Threshold Converged? Maximum Force 0.008992 0.000450 NO RMS Force 0.001707 0.000300 NO Maximum Displacement 0.117613 0.001800 NO RMS Displacement 0.035750 0.001200 NO Predicted change in Energy=-2.479947D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216269 0.952220 1.245722 2 1 0 1.278875 1.065124 1.138326 3 1 0 -0.253046 1.772202 1.760402 4 6 0 -0.321692 -0.318792 1.372454 5 1 0 -1.333753 -0.401389 1.730387 6 6 0 0.215652 -1.397994 0.691452 7 1 0 -0.251902 -2.362745 0.782311 8 1 0 1.278159 -1.450246 0.543892 9 6 0 -0.216269 -0.952220 -1.245722 10 1 0 -1.278875 -1.065124 -1.138326 11 1 0 0.253046 -1.772202 -1.760402 12 6 0 0.321692 0.318792 -1.372454 13 1 0 1.333753 0.401389 -1.730387 14 6 0 -0.215652 1.397994 -0.691452 15 1 0 0.251902 2.362745 -0.782311 16 1 0 -1.278159 1.450246 -0.543892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073970 0.000000 3 H 1.075881 1.798254 0.000000 4 C 1.385978 2.128814 2.127785 0.000000 5 H 2.114173 3.054017 2.427617 1.076664 0.000000 6 C 2.414689 2.719759 3.378235 1.384623 2.115009 7 H 3.379783 3.770982 4.249053 2.128588 2.432317 8 H 2.718827 2.584654 3.769437 2.127493 3.054498 9 C 3.165641 3.462487 4.057168 2.695774 3.226362 10 H 3.462487 4.032763 4.183941 2.788768 2.945007 11 H 4.057168 4.183941 5.021453 3.501073 4.072182 12 C 2.695774 2.788768 3.501073 2.890498 3.589816 13 H 3.226362 2.945007 4.072182 3.589816 4.442634 14 C 2.034186 2.385896 2.480527 2.686691 3.217644 15 H 2.470580 2.535220 2.658778 3.487501 4.058126 16 H 2.384127 3.084898 2.542495 2.777896 2.933255 6 7 8 9 10 6 C 0.000000 7 H 1.075921 0.000000 8 H 1.073976 1.797382 0.000000 9 C 2.034186 2.470580 2.384127 0.000000 10 H 2.385896 2.535220 3.084898 1.073970 0.000000 11 H 2.480527 2.658778 2.542495 1.075881 1.798254 12 C 2.686691 3.487501 2.777896 1.385978 2.128814 13 H 3.217644 4.058126 2.933255 2.114173 3.054017 14 C 3.148967 4.039362 3.445289 2.414689 2.719759 15 H 4.039362 5.003210 4.165443 3.379783 3.770982 16 H 3.445289 4.165443 4.016328 2.718827 2.584654 11 12 13 14 15 11 H 0.000000 12 C 2.127785 0.000000 13 H 2.427617 1.076664 0.000000 14 C 3.378235 1.384623 2.115009 0.000000 15 H 4.249053 2.128588 2.432317 1.075921 0.000000 16 H 3.769437 2.127493 3.054498 1.073976 1.797382 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216269 0.952220 1.245722 2 1 0 1.278875 1.065124 1.138326 3 1 0 -0.253046 1.772202 1.760402 4 6 0 -0.321692 -0.318792 1.372454 5 1 0 -1.333753 -0.401389 1.730387 6 6 0 0.215652 -1.397994 0.691452 7 1 0 -0.251902 -2.362745 0.782311 8 1 0 1.278159 -1.450246 0.543892 9 6 0 -0.216269 -0.952220 -1.245722 10 1 0 -1.278875 -1.065124 -1.138326 11 1 0 0.253046 -1.772202 -1.760402 12 6 0 0.321692 0.318792 -1.372454 13 1 0 1.333753 0.401389 -1.730387 14 6 0 -0.215652 1.397994 -0.691452 15 1 0 0.251902 2.362745 -0.782311 16 1 0 -1.278159 1.450246 -0.543892 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5948992 3.9963893 2.4504353 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4427885220 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.96D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day 4\{extraoptchairTS}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000078 0.000786 0.000110 Ang= 0.09 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619039211 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004052095 0.001990129 -0.001562937 2 1 0.000379392 -0.000846454 0.000598851 3 1 -0.000648328 0.000078391 -0.000714567 4 6 -0.004712337 0.000661127 0.000659999 5 1 0.000254602 -0.000173644 -0.000061839 6 6 0.004464675 -0.003514026 -0.003109029 7 1 -0.000613787 0.000320183 0.000070564 8 1 0.000401812 0.000493730 0.001053326 9 6 -0.004052095 -0.001990129 0.001562937 10 1 -0.000379392 0.000846454 -0.000598851 11 1 0.000648328 -0.000078391 0.000714567 12 6 0.004712337 -0.000661127 -0.000659999 13 1 -0.000254602 0.000173644 0.000061839 14 6 -0.004464675 0.003514026 0.003109029 15 1 0.000613787 -0.000320183 -0.000070564 16 1 -0.000401812 -0.000493730 -0.001053326 ------------------------------------------------------------------- Cartesian Forces: Max 0.004712337 RMS 0.001958989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002897043 RMS 0.000812014 Search for a local minimum. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -2.55D-03 DEPred=-2.48D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.78D-01 DXNew= 2.2194D+00 1.4346D+00 Trust test= 1.03D+00 RLast= 4.78D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00743 0.01455 0.02040 0.02135 0.02217 Eigenvalues --- 0.03264 0.04316 0.05704 0.05813 0.06036 Eigenvalues --- 0.06074 0.06459 0.06800 0.06942 0.07962 Eigenvalues --- 0.08004 0.08071 0.08132 0.08885 0.09041 Eigenvalues --- 0.09258 0.09639 0.11469 0.14747 0.15109 Eigenvalues --- 0.15424 0.16661 0.22065 0.37160 0.37212 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37589 0.41494 0.42820 Eigenvalues --- 0.42888 0.45450 RFO step: Lambda=-3.62388866D-04 EMin= 7.42555322D-03 Quartic linear search produced a step of 0.03802. Iteration 1 RMS(Cart)= 0.00664893 RMS(Int)= 0.00004501 Iteration 2 RMS(Cart)= 0.00003498 RMS(Int)= 0.00003271 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003271 ClnCor: largest displacement from symmetrization is 1.52D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02951 0.00023 0.00004 0.00064 0.00068 2.03019 R2 2.03312 0.00000 0.00017 -0.00005 0.00012 2.03325 R3 2.61912 0.00236 0.00059 0.00545 0.00603 2.62515 R4 3.84405 -0.00097 -0.00925 -0.00797 -0.01723 3.82683 R5 2.03460 -0.00025 -0.00003 -0.00064 -0.00067 2.03393 R6 2.61656 0.00290 0.00045 0.00679 0.00725 2.62381 R7 2.03320 -0.00001 0.00019 -0.00010 0.00009 2.03329 R8 2.02952 0.00023 0.00004 0.00070 0.00074 2.03026 R9 3.84405 -0.00097 -0.00925 -0.00797 -0.01723 3.82683 R10 2.02951 0.00023 0.00004 0.00064 0.00068 2.03019 R11 2.03312 0.00000 0.00017 -0.00005 0.00012 2.03325 R12 2.61912 0.00236 0.00059 0.00545 0.00603 2.62515 R13 2.03460 -0.00025 -0.00003 -0.00064 -0.00067 2.03393 R14 2.61656 0.00290 0.00045 0.00679 0.00725 2.62381 R15 2.03320 -0.00001 0.00019 -0.00010 0.00009 2.03329 R16 2.02952 0.00023 0.00004 0.00070 0.00074 2.03026 A1 1.98156 0.00034 -0.00065 0.00354 0.00286 1.98443 A2 2.08241 -0.00029 -0.00016 -0.00318 -0.00345 2.07896 A3 1.66274 0.00126 0.00077 0.01311 0.01391 1.67665 A4 2.07816 -0.00010 -0.00087 -0.00206 -0.00300 2.07516 A5 1.76800 -0.00129 0.00114 -0.00990 -0.00874 1.75925 A6 1.77790 0.00016 0.00141 0.00033 0.00169 1.77959 A7 2.05512 0.00025 -0.00018 0.00436 0.00419 2.05930 A8 2.11667 -0.00019 -0.00035 -0.00658 -0.00701 2.10966 A9 2.05840 0.00005 -0.00008 0.00278 0.00271 2.06111 A10 2.08140 -0.00024 -0.00070 -0.00396 -0.00472 2.07669 A11 2.08223 -0.00013 -0.00004 -0.00260 -0.00268 2.07956 A12 1.78766 -0.00121 0.00123 -0.00803 -0.00681 1.78085 A13 1.98002 0.00028 -0.00083 0.00399 0.00308 1.98310 A14 1.75651 0.00011 0.00103 -0.00080 0.00022 1.75673 A15 1.66080 0.00139 0.00082 0.01469 0.01550 1.67630 A16 1.66274 0.00126 0.00077 0.01311 0.01391 1.67665 A17 1.76800 -0.00129 0.00114 -0.00990 -0.00874 1.75925 A18 1.77790 0.00016 0.00141 0.00033 0.00169 1.77959 A19 1.98156 0.00034 -0.00065 0.00354 0.00286 1.98443 A20 2.08241 -0.00029 -0.00016 -0.00318 -0.00345 2.07896 A21 2.07816 -0.00010 -0.00087 -0.00206 -0.00300 2.07516 A22 2.05512 0.00025 -0.00018 0.00436 0.00419 2.05930 A23 2.11667 -0.00019 -0.00035 -0.00658 -0.00701 2.10966 A24 2.05840 0.00005 -0.00008 0.00278 0.00271 2.06111 A25 1.78766 -0.00121 0.00123 -0.00803 -0.00681 1.78085 A26 1.75651 0.00011 0.00103 -0.00080 0.00022 1.75673 A27 1.66080 0.00139 0.00082 0.01469 0.01550 1.67630 A28 2.08140 -0.00024 -0.00070 -0.00396 -0.00472 2.07669 A29 2.08223 -0.00013 -0.00004 -0.00260 -0.00268 2.07956 A30 1.98002 0.00028 -0.00083 0.00399 0.00308 1.98310 D1 2.87009 -0.00037 -0.00199 -0.00416 -0.00612 2.86397 D2 -0.62262 0.00000 -0.00414 -0.00174 -0.00585 -0.62847 D3 0.30918 -0.00037 0.00172 -0.00211 -0.00041 0.30877 D4 3.09966 -0.00001 -0.00043 0.00031 -0.00014 3.09952 D5 -1.61477 0.00114 -0.00026 0.01065 0.01040 -1.60437 D6 1.17571 0.00150 -0.00241 0.01308 0.01067 1.18638 D7 1.17940 -0.00054 0.00097 -0.00982 -0.00880 1.17060 D8 -0.97446 0.00013 0.00094 -0.00223 -0.00126 -0.97572 D9 -2.98252 -0.00053 0.00143 -0.00988 -0.00843 -2.99095 D10 -3.09143 -0.00011 0.00069 -0.00462 -0.00393 -3.09536 D11 1.03790 0.00056 0.00065 0.00297 0.00361 1.04151 D12 -0.97016 -0.00010 0.00115 -0.00467 -0.00356 -0.97372 D13 -0.94033 -0.00065 0.00063 -0.01053 -0.00987 -0.95020 D14 -3.09419 0.00002 0.00060 -0.00294 -0.00234 -3.09652 D15 1.18094 -0.00064 0.00109 -0.01058 -0.00951 1.17143 D16 -3.09865 -0.00001 0.00071 -0.00066 0.00006 -3.09859 D17 0.62127 0.00007 0.00423 0.00288 0.00711 0.62838 D18 -1.18078 -0.00079 0.00251 -0.00879 -0.00626 -1.18704 D19 -0.30881 0.00040 -0.00146 0.00206 0.00061 -0.30819 D20 -2.87207 0.00047 0.00206 0.00561 0.00766 -2.86441 D21 1.60906 -0.00039 0.00034 -0.00607 -0.00570 1.60335 D22 -1.17940 0.00054 -0.00097 0.00982 0.00880 -1.17060 D23 3.09143 0.00011 -0.00069 0.00462 0.00393 3.09536 D24 0.94033 0.00065 -0.00063 0.01053 0.00987 0.95020 D25 0.97446 -0.00013 -0.00094 0.00223 0.00126 0.97572 D26 -1.03790 -0.00056 -0.00065 -0.00297 -0.00361 -1.04151 D27 3.09419 -0.00002 -0.00060 0.00294 0.00234 3.09652 D28 2.98252 0.00053 -0.00143 0.00988 0.00843 2.99095 D29 0.97016 0.00010 -0.00115 0.00467 0.00356 0.97372 D30 -1.18094 0.00064 -0.00109 0.01058 0.00951 -1.17143 D31 1.61477 -0.00114 0.00026 -0.01065 -0.01040 1.60437 D32 -1.17571 -0.00150 0.00241 -0.01308 -0.01067 -1.18638 D33 -2.87009 0.00037 0.00199 0.00416 0.00612 -2.86397 D34 0.62262 0.00000 0.00414 0.00174 0.00585 0.62847 D35 -0.30918 0.00037 -0.00172 0.00211 0.00041 -0.30877 D36 -3.09966 0.00001 0.00043 -0.00031 0.00014 -3.09952 D37 1.18078 0.00079 -0.00251 0.00879 0.00626 1.18704 D38 3.09865 0.00001 -0.00071 0.00066 -0.00006 3.09859 D39 -0.62127 -0.00007 -0.00423 -0.00288 -0.00711 -0.62838 D40 -1.60906 0.00039 -0.00034 0.00607 0.00570 -1.60335 D41 0.30881 -0.00040 0.00146 -0.00206 -0.00061 0.30819 D42 2.87207 -0.00047 -0.00206 -0.00561 -0.00766 2.86441 Item Value Threshold Converged? Maximum Force 0.002897 0.000450 NO RMS Force 0.000812 0.000300 NO Maximum Displacement 0.020789 0.001800 NO RMS Displacement 0.006636 0.001200 NO Predicted change in Energy=-1.856767D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220045 0.951506 1.237870 2 1 0 1.284495 1.057473 1.138348 3 1 0 -0.250380 1.772907 1.749401 4 6 0 -0.323362 -0.320298 1.368315 5 1 0 -1.335901 -0.402940 1.723818 6 6 0 0.220604 -1.400863 0.686920 7 1 0 -0.248571 -2.364806 0.778559 8 1 0 1.285071 -1.451385 0.550464 9 6 0 -0.220045 -0.951506 -1.237870 10 1 0 -1.284495 -1.057473 -1.138348 11 1 0 0.250380 -1.772907 -1.749401 12 6 0 0.323362 0.320298 -1.368315 13 1 0 1.335901 0.402940 -1.723818 14 6 0 -0.220604 1.400863 -0.686920 15 1 0 0.248571 2.364806 -0.778559 16 1 0 -1.285071 1.451385 -0.550464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074331 0.000000 3 H 1.075948 1.800297 0.000000 4 C 1.389170 2.129869 2.128864 0.000000 5 H 2.119348 3.056478 2.431732 1.076312 0.000000 6 C 2.416027 2.716444 3.379868 1.388459 2.119839 7 H 3.380605 3.767192 4.250083 2.129182 2.434075 8 H 2.716743 2.576815 3.767110 2.129623 3.057040 9 C 3.153477 3.456306 4.043159 2.683523 3.212110 10 H 3.456306 4.031880 4.173672 2.783984 2.936503 11 H 4.043159 4.173672 5.006513 3.487034 4.056642 12 C 2.683523 2.783984 3.487034 2.884053 3.582948 13 H 3.212110 2.936503 4.056642 3.582948 4.435557 14 C 2.025071 2.390574 2.464744 2.682713 3.210802 15 H 2.462563 2.541022 2.643838 3.485106 4.053747 16 H 2.390270 3.099987 2.542310 2.783066 2.934870 6 7 8 9 10 6 C 0.000000 7 H 1.075969 0.000000 8 H 1.074366 1.799562 0.000000 9 C 2.025071 2.462563 2.390270 0.000000 10 H 2.390574 2.541022 3.099987 1.074331 0.000000 11 H 2.464744 2.643838 2.542310 1.075948 1.800297 12 C 2.682713 3.485106 2.783066 1.389170 2.129869 13 H 3.210802 4.053747 2.934870 2.119348 3.056478 14 C 3.151471 4.040876 3.454489 2.416027 2.716444 15 H 4.040876 5.004098 4.171804 3.380605 3.767192 16 H 3.454489 4.171804 4.030352 2.716743 2.576815 11 12 13 14 15 11 H 0.000000 12 C 2.128864 0.000000 13 H 2.431732 1.076312 0.000000 14 C 3.379868 1.388459 2.119839 0.000000 15 H 4.250083 2.129182 2.434075 1.075969 0.000000 16 H 3.767110 2.129623 3.057040 1.074366 1.799562 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220045 0.951506 1.237870 2 1 0 1.284495 1.057473 1.138348 3 1 0 -0.250380 1.772907 1.749401 4 6 0 -0.323362 -0.320298 1.368315 5 1 0 -1.335901 -0.402940 1.723818 6 6 0 0.220604 -1.400863 0.686920 7 1 0 -0.248571 -2.364806 0.778559 8 1 0 1.285071 -1.451385 0.550464 9 6 0 -0.220045 -0.951506 -1.237870 10 1 0 -1.284495 -1.057473 -1.138348 11 1 0 0.250380 -1.772907 -1.749401 12 6 0 0.323362 0.320298 -1.368315 13 1 0 1.335901 0.402940 -1.723818 14 6 0 -0.220604 1.400863 -0.686920 15 1 0 0.248571 2.364806 -0.778559 16 1 0 -1.285071 1.451385 -0.550464 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5843128 4.0185540 2.4603964 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5185086717 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.01D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day 4\{extraoptchairTS}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000207 -0.000472 -0.000163 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619277259 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001126384 -0.000054903 -0.000430936 2 1 -0.000030285 -0.000441059 0.000077402 3 1 -0.000143632 0.000098025 -0.000190710 4 6 -0.001036769 0.000565067 -0.000046002 5 1 0.000149944 -0.000044068 -0.000300151 6 6 0.001352413 -0.000562430 -0.000838767 7 1 -0.000220430 0.000058731 -0.000009928 8 1 -0.000033544 0.000465221 0.000312605 9 6 -0.001126384 0.000054903 0.000430936 10 1 0.000030285 0.000441059 -0.000077402 11 1 0.000143632 -0.000098025 0.000190710 12 6 0.001036769 -0.000565067 0.000046002 13 1 -0.000149944 0.000044068 0.000300151 14 6 -0.001352413 0.000562430 0.000838767 15 1 0.000220430 -0.000058731 0.000009928 16 1 0.000033544 -0.000465221 -0.000312605 ------------------------------------------------------------------- Cartesian Forces: Max 0.001352413 RMS 0.000518517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000560658 RMS 0.000218567 Search for a local minimum. Step number 6 out of a maximum of 98 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 4 5 6 DE= -2.38D-04 DEPred=-1.86D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 6.24D-02 DXNew= 2.4127D+00 1.8728D-01 Trust test= 1.28D+00 RLast= 6.24D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00748 0.01536 0.01855 0.02135 0.02242 Eigenvalues --- 0.03282 0.04339 0.05754 0.05886 0.06030 Eigenvalues --- 0.06065 0.06172 0.06570 0.06825 0.06932 Eigenvalues --- 0.07982 0.07993 0.08009 0.08289 0.09045 Eigenvalues --- 0.09236 0.09621 0.11464 0.14688 0.14941 Eigenvalues --- 0.15098 0.16835 0.22069 0.37159 0.37182 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37572 0.41478 0.42841 Eigenvalues --- 0.45146 0.46658 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.75581833D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.40227 -0.40227 Iteration 1 RMS(Cart)= 0.00580092 RMS(Int)= 0.00002019 Iteration 2 RMS(Cart)= 0.00001596 RMS(Int)= 0.00001304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001304 ClnCor: largest displacement from symmetrization is 4.83D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03019 -0.00008 0.00027 -0.00049 -0.00021 2.02998 R2 2.03325 0.00005 0.00005 0.00017 0.00022 2.03347 R3 2.62515 -0.00027 0.00243 -0.00272 -0.00030 2.62486 R4 3.82683 -0.00056 -0.00693 -0.00512 -0.01205 3.81478 R5 2.03393 -0.00024 -0.00027 -0.00063 -0.00090 2.03304 R6 2.62381 0.00018 0.00292 -0.00159 0.00132 2.62513 R7 2.03329 0.00004 0.00004 0.00016 0.00020 2.03349 R8 2.03026 -0.00009 0.00030 -0.00052 -0.00023 2.03003 R9 3.82683 -0.00056 -0.00693 -0.00512 -0.01205 3.81478 R10 2.03019 -0.00008 0.00027 -0.00049 -0.00021 2.02998 R11 2.03325 0.00005 0.00005 0.00017 0.00022 2.03347 R12 2.62515 -0.00027 0.00243 -0.00272 -0.00030 2.62486 R13 2.03393 -0.00024 -0.00027 -0.00063 -0.00090 2.03304 R14 2.62381 0.00018 0.00292 -0.00159 0.00132 2.62513 R15 2.03329 0.00004 0.00004 0.00016 0.00020 2.03349 R16 2.03026 -0.00009 0.00030 -0.00052 -0.00023 2.03003 A1 1.98443 0.00013 0.00115 0.00102 0.00219 1.98662 A2 2.07896 -0.00011 -0.00139 -0.00214 -0.00354 2.07542 A3 1.67665 0.00041 0.00560 0.00153 0.00715 1.68380 A4 2.07516 0.00000 -0.00121 0.00152 0.00030 2.07546 A5 1.75925 -0.00034 -0.00352 -0.00049 -0.00399 1.75526 A6 1.77959 -0.00011 0.00068 -0.00170 -0.00106 1.77853 A7 2.05930 0.00015 0.00168 0.00183 0.00351 2.06281 A8 2.10966 -0.00008 -0.00282 -0.00333 -0.00616 2.10350 A9 2.06111 -0.00005 0.00109 0.00064 0.00174 2.06285 A10 2.07669 -0.00009 -0.00190 0.00060 -0.00131 2.07538 A11 2.07956 -0.00012 -0.00108 -0.00289 -0.00396 2.07560 A12 1.78085 -0.00026 -0.00274 0.00010 -0.00266 1.77819 A13 1.98310 0.00019 0.00124 0.00200 0.00321 1.98631 A14 1.75673 -0.00010 0.00009 -0.00092 -0.00084 1.75589 A15 1.67630 0.00043 0.00623 0.00140 0.00763 1.68393 A16 1.67665 0.00041 0.00560 0.00153 0.00715 1.68380 A17 1.75925 -0.00034 -0.00352 -0.00049 -0.00399 1.75526 A18 1.77959 -0.00011 0.00068 -0.00170 -0.00106 1.77853 A19 1.98443 0.00013 0.00115 0.00102 0.00219 1.98662 A20 2.07896 -0.00011 -0.00139 -0.00214 -0.00354 2.07542 A21 2.07516 0.00000 -0.00121 0.00152 0.00030 2.07546 A22 2.05930 0.00015 0.00168 0.00183 0.00351 2.06281 A23 2.10966 -0.00008 -0.00282 -0.00333 -0.00616 2.10350 A24 2.06111 -0.00005 0.00109 0.00064 0.00174 2.06285 A25 1.78085 -0.00026 -0.00274 0.00010 -0.00266 1.77819 A26 1.75673 -0.00010 0.00009 -0.00092 -0.00084 1.75589 A27 1.67630 0.00043 0.00623 0.00140 0.00763 1.68393 A28 2.07669 -0.00009 -0.00190 0.00060 -0.00131 2.07538 A29 2.07956 -0.00012 -0.00108 -0.00289 -0.00396 2.07560 A30 1.98310 0.00019 0.00124 0.00200 0.00321 1.98631 D1 2.86397 -0.00001 -0.00246 0.00525 0.00281 2.86677 D2 -0.62847 0.00006 -0.00235 0.00268 0.00033 -0.62813 D3 0.30877 -0.00010 -0.00017 0.00418 0.00401 0.31279 D4 3.09952 -0.00003 -0.00006 0.00161 0.00154 3.10106 D5 -1.60437 0.00038 0.00418 0.00526 0.00944 -1.59492 D6 1.18638 0.00045 0.00429 0.00269 0.00697 1.19335 D7 1.17060 -0.00025 -0.00354 -0.00654 -0.01006 1.16054 D8 -0.97572 -0.00002 -0.00051 -0.00687 -0.00736 -0.98308 D9 -2.99095 -0.00031 -0.00339 -0.00912 -0.01251 -3.00346 D10 -3.09536 -0.00008 -0.00158 -0.00517 -0.00676 -3.10211 D11 1.04151 0.00015 0.00145 -0.00551 -0.00406 1.03745 D12 -0.97372 -0.00014 -0.00143 -0.00776 -0.00921 -0.98293 D13 -0.95020 -0.00024 -0.00397 -0.00433 -0.00830 -0.95851 D14 -3.09652 -0.00001 -0.00094 -0.00467 -0.00561 -3.10213 D15 1.17143 -0.00030 -0.00382 -0.00691 -0.01075 1.16068 D16 -3.09859 -0.00003 0.00002 -0.00282 -0.00279 -3.10138 D17 0.62838 -0.00006 0.00286 -0.00293 -0.00007 0.62831 D18 -1.18704 -0.00037 -0.00252 -0.00363 -0.00613 -1.19317 D19 -0.30819 0.00008 0.00025 -0.00517 -0.00492 -0.31311 D20 -2.86441 0.00005 0.00308 -0.00528 -0.00220 -2.86661 D21 1.60335 -0.00026 -0.00229 -0.00598 -0.00825 1.59510 D22 -1.17060 0.00025 0.00354 0.00654 0.01006 -1.16054 D23 3.09536 0.00008 0.00158 0.00517 0.00676 3.10211 D24 0.95020 0.00024 0.00397 0.00433 0.00830 0.95851 D25 0.97572 0.00002 0.00051 0.00687 0.00736 0.98308 D26 -1.04151 -0.00015 -0.00145 0.00551 0.00406 -1.03745 D27 3.09652 0.00001 0.00094 0.00467 0.00561 3.10213 D28 2.99095 0.00031 0.00339 0.00912 0.01251 3.00346 D29 0.97372 0.00014 0.00143 0.00776 0.00921 0.98293 D30 -1.17143 0.00030 0.00382 0.00691 0.01075 -1.16068 D31 1.60437 -0.00038 -0.00418 -0.00526 -0.00944 1.59492 D32 -1.18638 -0.00045 -0.00429 -0.00269 -0.00697 -1.19335 D33 -2.86397 0.00001 0.00246 -0.00525 -0.00281 -2.86677 D34 0.62847 -0.00006 0.00235 -0.00268 -0.00033 0.62813 D35 -0.30877 0.00010 0.00017 -0.00418 -0.00401 -0.31279 D36 -3.09952 0.00003 0.00006 -0.00161 -0.00154 -3.10106 D37 1.18704 0.00037 0.00252 0.00363 0.00613 1.19317 D38 3.09859 0.00003 -0.00002 0.00282 0.00279 3.10138 D39 -0.62838 0.00006 -0.00286 0.00293 0.00007 -0.62831 D40 -1.60335 0.00026 0.00229 0.00598 0.00825 -1.59510 D41 0.30819 -0.00008 -0.00025 0.00517 0.00492 0.31311 D42 2.86441 -0.00005 -0.00308 0.00528 0.00220 2.86661 Item Value Threshold Converged? Maximum Force 0.000561 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.017080 0.001800 NO RMS Displacement 0.005802 0.001200 NO Predicted change in Energy=-4.177309D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.222440 0.949834 1.233465 2 1 0 1.287713 1.048435 1.136445 3 1 0 -0.245719 1.773805 1.743186 4 6 0 -0.325257 -0.319840 1.365048 5 1 0 -1.339098 -0.402186 1.715436 6 6 0 0.223270 -1.398909 0.683511 7 1 0 -0.244193 -2.363844 0.774699 8 1 0 1.288616 -1.443776 0.553004 9 6 0 -0.222440 -0.949834 -1.233465 10 1 0 -1.287713 -1.048435 -1.136445 11 1 0 0.245719 -1.773805 -1.743186 12 6 0 0.325257 0.319840 -1.365048 13 1 0 1.339098 0.402186 -1.715436 14 6 0 -0.223270 1.398909 -0.683511 15 1 0 0.244193 2.363844 -0.774699 16 1 0 -1.288616 1.443776 -0.553004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074217 0.000000 3 H 1.076065 1.801585 0.000000 4 C 1.389013 2.127465 2.129005 0.000000 5 H 2.121003 3.056087 2.435402 1.075837 0.000000 6 C 2.412270 2.706969 3.377717 1.389160 2.121160 7 H 3.377674 3.757825 4.249483 2.129093 2.435550 8 H 2.707237 2.559594 3.758130 2.127730 3.056311 9 C 3.145218 3.448204 4.034749 2.675767 3.200446 10 H 3.448204 4.024390 4.164500 2.777524 2.924637 11 H 4.034749 4.164500 4.998183 3.478670 4.044137 12 C 2.675767 2.777524 3.478670 2.878503 3.575022 13 H 3.200446 2.924637 4.044137 3.575022 4.426130 14 C 2.018693 2.391264 2.455587 2.676022 3.200619 15 H 2.456139 2.543955 2.632091 3.479217 4.044565 16 H 2.391388 3.106123 2.543431 2.778008 2.925055 6 7 8 9 10 6 C 0.000000 7 H 1.076075 0.000000 8 H 1.074247 1.801438 0.000000 9 C 2.018693 2.456139 2.391388 0.000000 10 H 2.391264 2.543955 3.106123 1.074217 0.000000 11 H 2.455587 2.632091 2.543431 1.076065 1.801585 12 C 2.676022 3.479217 2.778008 1.389013 2.127465 13 H 3.200619 4.044565 2.925055 2.121003 3.056087 14 C 3.145780 4.035484 3.449004 2.412270 2.706969 15 H 4.035484 4.999020 4.165524 3.377674 3.757825 16 H 3.449004 4.165524 4.025337 2.707237 2.559594 11 12 13 14 15 11 H 0.000000 12 C 2.129005 0.000000 13 H 2.435402 1.075837 0.000000 14 C 3.377717 1.389160 2.121160 0.000000 15 H 4.249483 2.129093 2.435550 1.076075 0.000000 16 H 3.758130 2.127730 3.056311 1.074247 1.801438 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.222440 0.949834 1.233465 2 1 0 1.287713 1.048435 1.136445 3 1 0 -0.245719 1.773805 1.743186 4 6 0 -0.325257 -0.319840 1.365048 5 1 0 -1.339098 -0.402186 1.715436 6 6 0 0.223270 -1.398909 0.683511 7 1 0 -0.244193 -2.363844 0.774699 8 1 0 1.288616 -1.443776 0.553004 9 6 0 -0.222440 -0.949834 -1.233465 10 1 0 -1.287713 -1.048435 -1.136445 11 1 0 0.245719 -1.773805 -1.743186 12 6 0 0.325257 0.319840 -1.365048 13 1 0 1.339098 0.402186 -1.715436 14 6 0 -0.223270 1.398909 -0.683511 15 1 0 0.244193 2.363844 -0.774699 16 1 0 -1.288616 1.443776 -0.553004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5918757 4.0367757 2.4725510 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8016315886 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day 4\{extraoptchairTS}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000070 -0.000189 -0.000049 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619319572 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024337 0.000342431 0.000217836 2 1 0.000007649 -0.000013933 -0.000064229 3 1 0.000132942 0.000054174 0.000006166 4 6 -0.000051975 -0.000120261 0.000119574 5 1 -0.000052343 0.000020402 -0.000135946 6 6 -0.000055173 -0.000296981 0.000134940 7 1 0.000103013 -0.000037298 -0.000056973 8 1 -0.000009327 0.000082268 -0.000050283 9 6 0.000024337 -0.000342431 -0.000217836 10 1 -0.000007649 0.000013933 0.000064229 11 1 -0.000132942 -0.000054174 -0.000006166 12 6 0.000051975 0.000120261 -0.000119574 13 1 0.000052343 -0.000020402 0.000135946 14 6 0.000055173 0.000296981 -0.000134940 15 1 -0.000103013 0.000037298 0.000056973 16 1 0.000009327 -0.000082268 0.000050283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342431 RMS 0.000125418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000364578 RMS 0.000078670 Search for a local minimum. Step number 7 out of a maximum of 98 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 4 5 6 7 DE= -4.23D-05 DEPred=-4.18D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.22D-02 DXNew= 2.4127D+00 1.5658D-01 Trust test= 1.01D+00 RLast= 5.22D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00751 0.01317 0.01881 0.02136 0.02256 Eigenvalues --- 0.03302 0.04349 0.05767 0.05921 0.06067 Eigenvalues --- 0.06071 0.06416 0.06839 0.06940 0.07164 Eigenvalues --- 0.07963 0.07975 0.07983 0.08278 0.09057 Eigenvalues --- 0.09221 0.09717 0.11459 0.14594 0.14765 Eigenvalues --- 0.15076 0.16880 0.22073 0.37137 0.37179 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37552 0.41467 0.42802 Eigenvalues --- 0.44876 0.46273 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.28701107D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97891 0.04448 -0.02339 Iteration 1 RMS(Cart)= 0.00117791 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 ClnCor: largest displacement from symmetrization is 9.77D-13 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02998 0.00001 0.00002 -0.00003 -0.00001 2.02997 R2 2.03347 -0.00001 0.00000 -0.00007 -0.00008 2.03339 R3 2.62486 0.00036 0.00015 0.00048 0.00063 2.62548 R4 3.81478 0.00008 -0.00015 0.00365 0.00350 3.81828 R5 2.03304 0.00000 0.00000 -0.00004 -0.00004 2.03300 R6 2.62513 0.00024 0.00014 0.00033 0.00047 2.62560 R7 2.03349 -0.00002 0.00000 -0.00008 -0.00009 2.03340 R8 2.03003 -0.00001 0.00002 -0.00007 -0.00005 2.02998 R9 3.81478 0.00008 -0.00015 0.00365 0.00350 3.81828 R10 2.02998 0.00001 0.00002 -0.00003 -0.00001 2.02997 R11 2.03347 -0.00001 0.00000 -0.00007 -0.00008 2.03339 R12 2.62486 0.00036 0.00015 0.00048 0.00063 2.62548 R13 2.03304 0.00000 0.00000 -0.00004 -0.00004 2.03300 R14 2.62513 0.00024 0.00014 0.00033 0.00047 2.62560 R15 2.03349 -0.00002 0.00000 -0.00008 -0.00009 2.03340 R16 2.03003 -0.00001 0.00002 -0.00007 -0.00005 2.02998 A1 1.98662 -0.00004 0.00002 0.00000 0.00003 1.98664 A2 2.07542 -0.00002 -0.00001 -0.00047 -0.00048 2.07495 A3 1.68380 -0.00001 0.00017 -0.00058 -0.00040 1.68340 A4 2.07546 0.00008 -0.00008 0.00151 0.00143 2.07689 A5 1.75526 0.00002 -0.00012 -0.00037 -0.00049 1.75477 A6 1.77853 -0.00006 0.00006 -0.00096 -0.00090 1.77764 A7 2.06281 -0.00003 0.00002 0.00006 0.00009 2.06290 A8 2.10350 0.00008 -0.00003 -0.00004 -0.00007 2.10343 A9 2.06285 -0.00005 0.00003 -0.00016 -0.00013 2.06272 A10 2.07538 0.00009 -0.00008 0.00146 0.00138 2.07676 A11 2.07560 -0.00005 0.00002 -0.00072 -0.00070 2.07490 A12 1.77819 0.00000 -0.00010 -0.00066 -0.00076 1.77743 A13 1.98631 -0.00001 0.00000 0.00035 0.00035 1.98666 A14 1.75589 -0.00005 0.00002 -0.00066 -0.00064 1.75525 A15 1.68393 -0.00001 0.00020 -0.00067 -0.00047 1.68346 A16 1.68380 -0.00001 0.00017 -0.00058 -0.00040 1.68340 A17 1.75526 0.00002 -0.00012 -0.00037 -0.00049 1.75477 A18 1.77853 -0.00006 0.00006 -0.00096 -0.00090 1.77764 A19 1.98662 -0.00004 0.00002 0.00000 0.00003 1.98664 A20 2.07542 -0.00002 -0.00001 -0.00047 -0.00048 2.07495 A21 2.07546 0.00008 -0.00008 0.00151 0.00143 2.07689 A22 2.06281 -0.00003 0.00002 0.00006 0.00009 2.06290 A23 2.10350 0.00008 -0.00003 -0.00004 -0.00007 2.10343 A24 2.06285 -0.00005 0.00003 -0.00016 -0.00013 2.06272 A25 1.77819 0.00000 -0.00010 -0.00066 -0.00076 1.77743 A26 1.75589 -0.00005 0.00002 -0.00066 -0.00064 1.75525 A27 1.68393 -0.00001 0.00020 -0.00067 -0.00047 1.68346 A28 2.07538 0.00009 -0.00008 0.00146 0.00138 2.07676 A29 2.07560 -0.00005 0.00002 -0.00072 -0.00070 2.07490 A30 1.98631 -0.00001 0.00000 0.00035 0.00035 1.98666 D1 2.86677 0.00007 -0.00020 0.00341 0.00321 2.86999 D2 -0.62813 0.00005 -0.00014 0.00298 0.00284 -0.62530 D3 0.31279 0.00003 -0.00009 0.00151 0.00141 0.31420 D4 3.10106 0.00002 -0.00004 0.00107 0.00104 3.10210 D5 -1.59492 0.00002 0.00004 0.00196 0.00200 -1.59292 D6 1.19335 0.00000 0.00010 0.00152 0.00163 1.19498 D7 1.16054 0.00003 0.00001 -0.00162 -0.00161 1.15893 D8 -0.98308 -0.00005 0.00013 -0.00272 -0.00259 -0.98568 D9 -3.00346 -0.00002 0.00007 -0.00276 -0.00270 -3.00616 D10 -3.10211 -0.00001 0.00005 -0.00185 -0.00180 -3.10391 D11 1.03745 -0.00008 0.00017 -0.00295 -0.00278 1.03467 D12 -0.98293 -0.00006 0.00011 -0.00299 -0.00288 -0.98581 D13 -0.95851 0.00007 -0.00006 -0.00069 -0.00075 -0.95926 D14 -3.10213 -0.00001 0.00006 -0.00180 -0.00173 -3.10386 D15 1.16068 0.00002 0.00000 -0.00184 -0.00184 1.15884 D16 -3.10138 -0.00001 0.00006 -0.00105 -0.00099 -3.10238 D17 0.62831 -0.00006 0.00017 -0.00315 -0.00298 0.62533 D18 -1.19317 -0.00003 -0.00002 -0.00168 -0.00170 -1.19487 D19 -0.31311 -0.00002 0.00012 -0.00144 -0.00133 -0.31444 D20 -2.86661 -0.00007 0.00023 -0.00354 -0.00331 -2.86992 D21 1.59510 -0.00004 0.00004 -0.00207 -0.00203 1.59307 D22 -1.16054 -0.00003 -0.00001 0.00162 0.00161 -1.15893 D23 3.10211 0.00001 -0.00005 0.00185 0.00180 3.10391 D24 0.95851 -0.00007 0.00006 0.00069 0.00075 0.95926 D25 0.98308 0.00005 -0.00013 0.00272 0.00259 0.98568 D26 -1.03745 0.00008 -0.00017 0.00295 0.00278 -1.03467 D27 3.10213 0.00001 -0.00006 0.00180 0.00173 3.10386 D28 3.00346 0.00002 -0.00007 0.00276 0.00270 3.00616 D29 0.98293 0.00006 -0.00011 0.00299 0.00288 0.98581 D30 -1.16068 -0.00002 0.00000 0.00184 0.00184 -1.15884 D31 1.59492 -0.00002 -0.00004 -0.00196 -0.00200 1.59292 D32 -1.19335 0.00000 -0.00010 -0.00152 -0.00163 -1.19498 D33 -2.86677 -0.00007 0.00020 -0.00341 -0.00321 -2.86999 D34 0.62813 -0.00005 0.00014 -0.00298 -0.00284 0.62530 D35 -0.31279 -0.00003 0.00009 -0.00151 -0.00141 -0.31420 D36 -3.10106 -0.00002 0.00004 -0.00107 -0.00104 -3.10210 D37 1.19317 0.00003 0.00002 0.00168 0.00170 1.19487 D38 3.10138 0.00001 -0.00006 0.00105 0.00099 3.10238 D39 -0.62831 0.00006 -0.00017 0.00315 0.00298 -0.62533 D40 -1.59510 0.00004 -0.00004 0.00207 0.00203 -1.59307 D41 0.31311 0.00002 -0.00012 0.00144 0.00133 0.31444 D42 2.86661 0.00007 -0.00023 0.00354 0.00331 2.86992 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.003475 0.001800 NO RMS Displacement 0.001178 0.001200 YES Predicted change in Energy=-2.586681D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.222896 0.949901 1.234378 2 1 0 1.288180 1.047380 1.136392 3 1 0 -0.244071 1.774823 1.743569 4 6 0 -0.325658 -0.319851 1.365134 5 1 0 -1.340168 -0.401860 1.713597 6 6 0 0.223652 -1.399275 0.684282 7 1 0 -0.242711 -2.364781 0.774527 8 1 0 1.288994 -1.442458 0.553403 9 6 0 -0.222896 -0.949901 -1.234378 10 1 0 -1.288180 -1.047380 -1.136392 11 1 0 0.244071 -1.774823 -1.743569 12 6 0 0.325658 0.319851 -1.365134 13 1 0 1.340168 0.401860 -1.713597 14 6 0 -0.223652 1.399275 -0.684282 15 1 0 0.242711 2.364781 -0.774527 16 1 0 -1.288994 1.442458 -0.553403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074214 0.000000 3 H 1.076025 1.801564 0.000000 4 C 1.389345 2.127467 2.130147 0.000000 5 H 2.121338 3.056415 2.437268 1.075817 0.000000 6 C 2.412724 2.706242 3.378720 1.389409 2.121287 7 H 3.378664 3.757315 4.251513 2.130126 2.437072 8 H 2.706229 2.557180 3.757350 2.127499 3.056368 9 C 3.146861 3.448628 4.036426 2.676749 3.199875 10 H 3.448628 4.023829 4.165233 2.777298 2.922642 11 H 4.036426 4.165233 4.999839 3.479305 4.043121 12 C 2.676749 2.777298 3.479305 2.878853 3.574133 13 H 3.199875 2.922642 4.043121 3.574133 4.424456 14 C 2.020545 2.392556 2.456810 2.676922 3.200081 15 H 2.457230 2.545617 2.631694 3.479719 4.043583 16 H 2.392610 3.106979 2.545272 2.777505 2.922912 6 7 8 9 10 6 C 0.000000 7 H 1.076030 0.000000 8 H 1.074219 1.801581 0.000000 9 C 2.020545 2.457230 2.392610 0.000000 10 H 2.392556 2.545617 3.106979 1.074214 0.000000 11 H 2.456810 2.631694 2.545272 1.076025 1.801564 12 C 2.676922 3.479719 2.777505 1.389345 2.127467 13 H 3.200081 4.043583 2.922912 2.121338 3.056415 14 C 3.147211 4.036906 3.448973 2.412724 2.706242 15 H 4.036906 5.000396 4.165714 3.378664 3.757315 16 H 3.448973 4.165714 4.024150 2.706229 2.557180 11 12 13 14 15 11 H 0.000000 12 C 2.130147 0.000000 13 H 2.437268 1.075817 0.000000 14 C 3.378720 1.389409 2.121287 0.000000 15 H 4.251513 2.130126 2.437072 1.076030 0.000000 16 H 3.757350 2.127499 3.056368 1.074219 1.801581 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.222896 0.949901 1.234378 2 1 0 1.288180 1.047380 1.136392 3 1 0 -0.244071 1.774823 1.743569 4 6 0 -0.325658 -0.319851 1.365134 5 1 0 -1.340168 -0.401860 1.713597 6 6 0 0.223652 -1.399275 0.684282 7 1 0 -0.242711 -2.364781 0.774527 8 1 0 1.288994 -1.442458 0.553403 9 6 0 -0.222896 -0.949901 -1.234378 10 1 0 -1.288180 -1.047380 -1.136392 11 1 0 0.244071 -1.774823 -1.743569 12 6 0 0.325658 0.319851 -1.365134 13 1 0 1.340168 0.401860 -1.713597 14 6 0 -0.223652 1.399275 -0.684282 15 1 0 0.242711 2.364781 -0.774527 16 1 0 -1.288994 1.442458 -0.553403 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895963 4.0336303 2.4712761 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7451309712 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day 4\{extraoptchairTS}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000005 0.000006 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322187 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000125923 -0.000051514 -0.000014388 2 1 0.000010622 -0.000000835 -0.000028692 3 1 0.000039807 -0.000023787 0.000026707 4 6 0.000122112 -0.000048822 0.000014519 5 1 -0.000036216 0.000019766 -0.000038226 6 6 -0.000130000 0.000130590 0.000067999 7 1 0.000035647 0.000012216 -0.000000370 8 1 0.000007283 0.000012306 -0.000032387 9 6 0.000125923 0.000051514 0.000014388 10 1 -0.000010622 0.000000835 0.000028692 11 1 -0.000039807 0.000023787 -0.000026707 12 6 -0.000122112 0.000048822 -0.000014519 13 1 0.000036216 -0.000019766 0.000038226 14 6 0.000130000 -0.000130590 -0.000067999 15 1 -0.000035647 -0.000012216 0.000000370 16 1 -0.000007283 -0.000012306 0.000032387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130590 RMS 0.000059315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138837 RMS 0.000031213 Search for a local minimum. Step number 8 out of a maximum of 98 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 4 5 6 7 8 DE= -2.62D-06 DEPred=-2.59D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-02 DXNew= 2.4127D+00 4.6589D-02 Trust test= 1.01D+00 RLast= 1.55D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00751 0.01067 0.01947 0.02137 0.02233 Eigenvalues --- 0.03305 0.04349 0.05762 0.05918 0.06064 Eigenvalues --- 0.06069 0.06465 0.06837 0.06947 0.07039 Eigenvalues --- 0.07974 0.07983 0.07989 0.08288 0.09057 Eigenvalues --- 0.09215 0.09861 0.11452 0.14669 0.15074 Eigenvalues --- 0.15506 0.16759 0.22073 0.37137 0.37202 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37762 0.41468 0.42802 Eigenvalues --- 0.45373 0.54795 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.67019084D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07516 -0.00765 -0.11956 0.05205 Iteration 1 RMS(Cart)= 0.00040687 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000167 ClnCor: largest displacement from symmetrization is 1.67D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02997 0.00001 -0.00005 0.00010 0.00005 2.03002 R2 2.03339 -0.00002 0.00000 -0.00007 -0.00007 2.03332 R3 2.62548 -0.00011 -0.00029 0.00014 -0.00015 2.62534 R4 3.81828 -0.00002 0.00035 -0.00043 -0.00009 3.81819 R5 2.03300 0.00002 -0.00003 0.00010 0.00007 2.03307 R6 2.62560 -0.00014 -0.00025 0.00000 -0.00025 2.62535 R7 2.03340 -0.00003 0.00000 -0.00008 -0.00008 2.03332 R8 2.02998 0.00001 -0.00006 0.00010 0.00004 2.03002 R9 3.81828 -0.00002 0.00035 -0.00043 -0.00009 3.81819 R10 2.02997 0.00001 -0.00005 0.00010 0.00005 2.03002 R11 2.03339 -0.00002 0.00000 -0.00007 -0.00007 2.03332 R12 2.62548 -0.00011 -0.00029 0.00014 -0.00015 2.62534 R13 2.03300 0.00002 -0.00003 0.00010 0.00007 2.03307 R14 2.62560 -0.00014 -0.00025 0.00000 -0.00025 2.62535 R15 2.03340 -0.00003 0.00000 -0.00008 -0.00008 2.03332 R16 2.02998 0.00001 -0.00006 0.00010 0.00004 2.03002 A1 1.98664 0.00000 0.00000 -0.00011 -0.00011 1.98653 A2 2.07495 0.00001 -0.00010 -0.00008 -0.00017 2.07478 A3 1.68340 -0.00003 -0.00027 0.00001 -0.00026 1.68314 A4 2.07689 -0.00001 0.00028 -0.00010 0.00019 2.07708 A5 1.75477 0.00004 0.00015 0.00028 0.00043 1.75520 A6 1.77764 0.00000 -0.00023 0.00022 -0.00001 1.77763 A7 2.06290 0.00000 0.00003 -0.00005 -0.00002 2.06288 A8 2.10343 -0.00002 -0.00006 -0.00026 -0.00032 2.10311 A9 2.06272 0.00001 -0.00003 0.00014 0.00011 2.06283 A10 2.07676 0.00000 0.00026 0.00003 0.00029 2.07704 A11 2.07490 0.00001 -0.00018 0.00003 -0.00015 2.07475 A12 1.77743 0.00003 0.00012 0.00006 0.00018 1.77760 A13 1.98666 0.00000 0.00008 -0.00017 -0.00009 1.98657 A14 1.75525 -0.00001 -0.00012 0.00013 0.00002 1.75527 A15 1.68346 -0.00003 -0.00033 0.00000 -0.00032 1.68314 A16 1.68340 -0.00003 -0.00027 0.00001 -0.00026 1.68314 A17 1.75477 0.00004 0.00015 0.00028 0.00043 1.75520 A18 1.77764 0.00000 -0.00023 0.00022 -0.00001 1.77763 A19 1.98664 0.00000 0.00000 -0.00011 -0.00011 1.98653 A20 2.07495 0.00001 -0.00010 -0.00008 -0.00017 2.07478 A21 2.07689 -0.00001 0.00028 -0.00010 0.00019 2.07708 A22 2.06290 0.00000 0.00003 -0.00005 -0.00002 2.06288 A23 2.10343 -0.00002 -0.00006 -0.00026 -0.00032 2.10311 A24 2.06272 0.00001 -0.00003 0.00014 0.00011 2.06283 A25 1.77743 0.00003 0.00012 0.00006 0.00018 1.77760 A26 1.75525 -0.00001 -0.00012 0.00013 0.00002 1.75527 A27 1.68346 -0.00003 -0.00033 0.00000 -0.00032 1.68314 A28 2.07676 0.00000 0.00026 0.00003 0.00029 2.07704 A29 2.07490 0.00001 -0.00018 0.00003 -0.00015 2.07475 A30 1.98666 0.00000 0.00008 -0.00017 -0.00009 1.98657 D1 2.86999 0.00002 0.00075 0.00028 0.00103 2.87101 D2 -0.62530 0.00000 0.00054 -0.00023 0.00031 -0.62499 D3 0.31420 0.00003 0.00040 0.00085 0.00125 0.31544 D4 3.10210 0.00001 0.00019 0.00034 0.00053 3.10263 D5 -1.59292 -0.00001 0.00025 0.00040 0.00065 -1.59227 D6 1.19498 -0.00003 0.00004 -0.00011 -0.00007 1.19491 D7 1.15893 -0.00001 -0.00034 -0.00020 -0.00055 1.15838 D8 -0.98568 -0.00001 -0.00063 -0.00030 -0.00093 -0.98661 D9 -3.00616 0.00000 -0.00061 -0.00015 -0.00076 -3.00691 D10 -3.10391 -0.00001 -0.00039 -0.00026 -0.00064 -3.10455 D11 1.03467 -0.00002 -0.00067 -0.00035 -0.00102 1.03365 D12 -0.98581 0.00000 -0.00065 -0.00020 -0.00085 -0.98666 D13 -0.95926 -0.00001 -0.00010 -0.00018 -0.00028 -0.95954 D14 -3.10386 -0.00001 -0.00039 -0.00028 -0.00067 -3.10453 D15 1.15884 0.00000 -0.00037 -0.00013 -0.00049 1.15835 D16 -3.10238 0.00000 -0.00027 -0.00002 -0.00029 -3.10266 D17 0.62533 0.00000 -0.00060 0.00025 -0.00035 0.62497 D18 -1.19487 0.00001 -0.00022 0.00019 -0.00003 -1.19489 D19 -0.31444 -0.00002 -0.00046 -0.00057 -0.00103 -0.31547 D20 -2.86992 -0.00003 -0.00080 -0.00030 -0.00110 -2.87102 D21 1.59307 -0.00001 -0.00041 -0.00036 -0.00077 1.59230 D22 -1.15893 0.00001 0.00034 0.00020 0.00055 -1.15838 D23 3.10391 0.00001 0.00039 0.00026 0.00064 3.10455 D24 0.95926 0.00001 0.00010 0.00018 0.00028 0.95954 D25 0.98568 0.00001 0.00063 0.00030 0.00093 0.98661 D26 -1.03467 0.00002 0.00067 0.00035 0.00102 -1.03365 D27 3.10386 0.00001 0.00039 0.00028 0.00067 3.10453 D28 3.00616 0.00000 0.00061 0.00015 0.00076 3.00691 D29 0.98581 0.00000 0.00065 0.00020 0.00085 0.98666 D30 -1.15884 0.00000 0.00037 0.00013 0.00049 -1.15835 D31 1.59292 0.00001 -0.00025 -0.00040 -0.00065 1.59227 D32 -1.19498 0.00003 -0.00004 0.00011 0.00007 -1.19491 D33 -2.86999 -0.00002 -0.00075 -0.00028 -0.00103 -2.87101 D34 0.62530 0.00000 -0.00054 0.00023 -0.00031 0.62499 D35 -0.31420 -0.00003 -0.00040 -0.00085 -0.00125 -0.31544 D36 -3.10210 -0.00001 -0.00019 -0.00034 -0.00053 -3.10263 D37 1.19487 -0.00001 0.00022 -0.00019 0.00003 1.19489 D38 3.10238 0.00000 0.00027 0.00002 0.00029 3.10266 D39 -0.62533 0.00000 0.00060 -0.00025 0.00035 -0.62497 D40 -1.59307 0.00001 0.00041 0.00036 0.00077 -1.59230 D41 0.31444 0.00002 0.00046 0.00057 0.00103 0.31547 D42 2.86992 0.00003 0.00080 0.00030 0.00110 2.87102 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001412 0.001800 YES RMS Displacement 0.000407 0.001200 YES Predicted change in Energy=-2.605801D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = -0.0001 ! ! R4 R(1,14) 2.0205 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0758 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3894 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,9) 2.0205 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R11 R(9,11) 1.076 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.0758 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3894 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8262 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8858 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.4519 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.9971 -DE/DX = 0.0 ! ! A5 A(3,1,14) 100.5411 -DE/DX = 0.0 ! ! A6 A(4,1,14) 101.851 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.1954 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.5177 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1854 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.9893 -DE/DX = 0.0 ! ! A11 A(4,6,8) 118.883 -DE/DX = 0.0 ! ! A12 A(4,6,9) 101.839 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8271 -DE/DX = 0.0 ! ! A14 A(7,6,9) 100.5686 -DE/DX = 0.0 ! ! A15 A(8,6,9) 96.4551 -DE/DX = 0.0 ! ! A16 A(6,9,10) 96.4519 -DE/DX = 0.0 ! ! A17 A(6,9,11) 100.5411 -DE/DX = 0.0 ! ! A18 A(6,9,12) 101.851 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8262 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.8858 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.9971 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.1954 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.5177 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1854 -DE/DX = 0.0 ! ! A25 A(1,14,12) 101.839 -DE/DX = 0.0 ! ! A26 A(1,14,15) 100.5686 -DE/DX = 0.0 ! ! A27 A(1,14,16) 96.4551 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.9893 -DE/DX = 0.0 ! ! A29 A(12,14,16) 118.883 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8271 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.4381 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8269 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 18.0021 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.7372 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -91.2678 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 68.4673 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) 66.4018 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -56.4751 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -172.24 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) -177.8409 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 59.2822 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -56.4827 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) -54.9614 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -177.8383 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 66.3968 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -177.753 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 35.8287 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) -68.4609 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -18.016 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -164.4343 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) 91.2762 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) -66.4018 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) 177.8409 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) 54.9614 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) 56.4751 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) -59.2822 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) 177.8383 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) 172.24 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) 56.4827 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) -66.3968 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) 91.2678 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) -68.4673 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -164.4381 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 35.8269 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -18.0021 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -177.7372 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) 68.4609 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) 177.753 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) -35.8287 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) -91.2762 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 18.016 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) 164.4343 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.222896 0.949901 1.234378 2 1 0 1.288180 1.047380 1.136392 3 1 0 -0.244071 1.774823 1.743569 4 6 0 -0.325658 -0.319851 1.365134 5 1 0 -1.340168 -0.401860 1.713597 6 6 0 0.223652 -1.399275 0.684282 7 1 0 -0.242711 -2.364781 0.774527 8 1 0 1.288994 -1.442458 0.553403 9 6 0 -0.222896 -0.949901 -1.234378 10 1 0 -1.288180 -1.047380 -1.136392 11 1 0 0.244071 -1.774823 -1.743569 12 6 0 0.325658 0.319851 -1.365134 13 1 0 1.340168 0.401860 -1.713597 14 6 0 -0.223652 1.399275 -0.684282 15 1 0 0.242711 2.364781 -0.774527 16 1 0 -1.288994 1.442458 -0.553403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074214 0.000000 3 H 1.076025 1.801564 0.000000 4 C 1.389345 2.127467 2.130147 0.000000 5 H 2.121338 3.056415 2.437268 1.075817 0.000000 6 C 2.412724 2.706242 3.378720 1.389409 2.121287 7 H 3.378664 3.757315 4.251513 2.130126 2.437072 8 H 2.706229 2.557180 3.757350 2.127499 3.056368 9 C 3.146861 3.448628 4.036426 2.676749 3.199875 10 H 3.448628 4.023829 4.165233 2.777298 2.922642 11 H 4.036426 4.165233 4.999839 3.479305 4.043121 12 C 2.676749 2.777298 3.479305 2.878853 3.574133 13 H 3.199875 2.922642 4.043121 3.574133 4.424456 14 C 2.020545 2.392556 2.456810 2.676922 3.200081 15 H 2.457230 2.545617 2.631694 3.479719 4.043583 16 H 2.392610 3.106979 2.545272 2.777505 2.922912 6 7 8 9 10 6 C 0.000000 7 H 1.076030 0.000000 8 H 1.074219 1.801581 0.000000 9 C 2.020545 2.457230 2.392610 0.000000 10 H 2.392556 2.545617 3.106979 1.074214 0.000000 11 H 2.456810 2.631694 2.545272 1.076025 1.801564 12 C 2.676922 3.479719 2.777505 1.389345 2.127467 13 H 3.200081 4.043583 2.922912 2.121338 3.056415 14 C 3.147211 4.036906 3.448973 2.412724 2.706242 15 H 4.036906 5.000396 4.165714 3.378664 3.757315 16 H 3.448973 4.165714 4.024150 2.706229 2.557180 11 12 13 14 15 11 H 0.000000 12 C 2.130147 0.000000 13 H 2.437268 1.075817 0.000000 14 C 3.378720 1.389409 2.121287 0.000000 15 H 4.251513 2.130126 2.437072 1.076030 0.000000 16 H 3.757350 2.127499 3.056368 1.074219 1.801581 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.222896 0.949901 1.234378 2 1 0 1.288180 1.047380 1.136392 3 1 0 -0.244071 1.774823 1.743569 4 6 0 -0.325658 -0.319851 1.365134 5 1 0 -1.340168 -0.401860 1.713597 6 6 0 0.223652 -1.399275 0.684282 7 1 0 -0.242711 -2.364781 0.774527 8 1 0 1.288994 -1.442458 0.553403 9 6 0 -0.222896 -0.949901 -1.234378 10 1 0 -1.288180 -1.047380 -1.136392 11 1 0 0.244071 -1.774823 -1.743569 12 6 0 0.325658 0.319851 -1.365134 13 1 0 1.340168 0.401860 -1.713597 14 6 0 -0.223652 1.399275 -0.684282 15 1 0 0.242711 2.364781 -0.774527 16 1 0 -1.288994 1.442458 -0.553403 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895963 4.0336303 2.4712761 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10046 -1.03218 -0.95521 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74761 -0.65466 -0.63078 -0.60685 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50795 -0.50757 -0.50296 Alpha occ. eigenvalues -- -0.47892 -0.33710 -0.28099 Alpha virt. eigenvalues -- 0.14415 0.20674 0.27997 0.28796 0.30968 Alpha virt. eigenvalues -- 0.32788 0.33101 0.34110 0.37751 0.38028 Alpha virt. eigenvalues -- 0.38459 0.38817 0.41869 0.53030 0.53978 Alpha virt. eigenvalues -- 0.57303 0.57354 0.87999 0.88840 0.89379 Alpha virt. eigenvalues -- 0.93611 0.97941 0.98260 1.06957 1.07129 Alpha virt. eigenvalues -- 1.07481 1.09162 1.12147 1.14683 1.20028 Alpha virt. eigenvalues -- 1.26112 1.28942 1.29584 1.31538 1.33174 Alpha virt. eigenvalues -- 1.34294 1.38379 1.40628 1.41954 1.43372 Alpha virt. eigenvalues -- 1.45967 1.48827 1.61280 1.62738 1.67686 Alpha virt. eigenvalues -- 1.77749 1.95829 2.00052 2.28254 2.30790 Alpha virt. eigenvalues -- 2.75368 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372986 0.397086 0.387616 0.438455 -0.042362 -0.112752 2 H 0.397086 0.474332 -0.024072 -0.049699 0.002272 0.000558 3 H 0.387616 -0.024072 0.471808 -0.044497 -0.002378 0.003383 4 C 0.438455 -0.049699 -0.044497 5.303780 0.407702 0.438432 5 H -0.042362 0.002272 -0.002378 0.407702 0.468678 -0.042375 6 C -0.112752 0.000558 0.003383 0.438432 -0.042375 5.372989 7 H 0.003384 -0.000042 -0.000062 -0.044503 -0.002379 0.387618 8 H 0.000561 0.001850 -0.000042 -0.049698 0.002272 0.397074 9 C -0.018452 0.000460 0.000187 -0.055811 0.000218 0.093349 10 H 0.000460 -0.000005 -0.000011 -0.006385 0.000396 -0.020983 11 H 0.000187 -0.000011 0.000000 0.001086 -0.000016 -0.010560 12 C -0.055811 -0.006385 0.001086 -0.052709 0.000009 -0.055783 13 H 0.000218 0.000396 -0.000016 0.000009 0.000004 0.000218 14 C 0.093349 -0.020983 -0.010560 -0.055783 0.000218 -0.018435 15 H -0.010546 -0.000561 -0.000293 0.001085 -0.000016 0.000187 16 H -0.020983 0.000956 -0.000562 -0.006380 0.000395 0.000459 7 8 9 10 11 12 1 C 0.003384 0.000561 -0.018452 0.000460 0.000187 -0.055811 2 H -0.000042 0.001850 0.000460 -0.000005 -0.000011 -0.006385 3 H -0.000062 -0.000042 0.000187 -0.000011 0.000000 0.001086 4 C -0.044503 -0.049698 -0.055811 -0.006385 0.001086 -0.052709 5 H -0.002379 0.002272 0.000218 0.000396 -0.000016 0.000009 6 C 0.387618 0.397074 0.093349 -0.020983 -0.010560 -0.055783 7 H 0.471819 -0.024073 -0.010546 -0.000561 -0.000293 0.001085 8 H -0.024073 0.474342 -0.020983 0.000956 -0.000562 -0.006380 9 C -0.010546 -0.020983 5.372986 0.397086 0.387616 0.438455 10 H -0.000561 0.000956 0.397086 0.474332 -0.024072 -0.049699 11 H -0.000293 -0.000562 0.387616 -0.024072 0.471808 -0.044497 12 C 0.001085 -0.006380 0.438455 -0.049699 -0.044497 5.303780 13 H -0.000016 0.000395 -0.042362 0.002272 -0.002378 0.407702 14 C 0.000187 0.000459 -0.112752 0.000558 0.003383 0.438432 15 H 0.000000 -0.000011 0.003384 -0.000042 -0.000062 -0.044503 16 H -0.000011 -0.000005 0.000561 0.001850 -0.000042 -0.049698 13 14 15 16 1 C 0.000218 0.093349 -0.010546 -0.020983 2 H 0.000396 -0.020983 -0.000561 0.000956 3 H -0.000016 -0.010560 -0.000293 -0.000562 4 C 0.000009 -0.055783 0.001085 -0.006380 5 H 0.000004 0.000218 -0.000016 0.000395 6 C 0.000218 -0.018435 0.000187 0.000459 7 H -0.000016 0.000187 0.000000 -0.000011 8 H 0.000395 0.000459 -0.000011 -0.000005 9 C -0.042362 -0.112752 0.003384 0.000561 10 H 0.002272 0.000558 -0.000042 0.001850 11 H -0.002378 0.003383 -0.000062 -0.000042 12 C 0.407702 0.438432 -0.044503 -0.049698 13 H 0.468678 -0.042375 -0.002379 0.002272 14 C -0.042375 5.372989 0.387618 0.397074 15 H -0.002379 0.387618 0.471819 -0.024073 16 H 0.002272 0.397074 -0.024073 0.474342 Mulliken charges: 1 1 C -0.433394 2 H 0.223847 3 H 0.218412 4 C -0.225083 5 H 0.207361 6 C -0.433380 7 H 0.218394 8 H 0.223844 9 C -0.433394 10 H 0.223847 11 H 0.218412 12 C -0.225083 13 H 0.207361 14 C -0.433380 15 H 0.218394 16 H 0.223844 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008865 4 C -0.017723 6 C 0.008858 9 C 0.008865 12 C -0.017723 14 C 0.008858 Electronic spatial extent (au): = 569.9558 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7459 YY= -36.1018 ZZ= -44.0425 XY= 0.4019 XZ= -1.7185 YZ= 1.9648 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2175 YY= 2.8616 ZZ= -5.0791 XY= 0.4019 XZ= -1.7185 YZ= 1.9648 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.4385 YYYY= -311.2453 ZZZZ= -398.7758 XXXY= -0.3932 XXXZ= 1.8489 YYYX= 1.7748 YYYZ= 6.4807 ZZZX= -6.7479 ZZZY= 15.2206 XXYY= -68.8207 XXZZ= -72.5710 YYZZ= -113.9009 XXYZ= 0.9364 YYXZ= -2.4536 ZZXY= 0.4272 N-N= 2.317451309712D+02 E-N=-1.001830321519D+03 KE= 2.312253219611D+02 Symmetry AG KE= 1.142137643695D+02 Symmetry AU KE= 1.170115575916D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RHF|3-21G|C6H10|JD2613|17-Nov-2015 |0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.222 8957321,0.9499010978,1.2343781396|H,1.2881804798,1.0473798536,1.136392 2297|H,-0.244071139,1.7748228375,1.7435686634|C,-0.3256578017,-0.31985 11362,1.3651341065|H,-1.3401675634,-0.4018598779,1.7135965127|C,0.2236 524563,-1.3992752412,0.6842824767|H,-0.2427109848,-2.3647810262,0.7745 271273|H,1.2889937366,-1.4424581676,0.5534027394|C,-0.2228957321,-0.94 99010978,-1.2343781396|H,-1.2881804798,-1.0473798536,-1.1363922297|H,0 .244071139,-1.7748228375,-1.7435686634|C,0.3256578017,0.3198511362,-1. 3651341065|H,1.3401675634,0.4018598779,-1.7135965127|C,-0.2236524563,1 .3992752412,-0.6842824767|H,0.2427109848,2.3647810262,-0.7745271273|H, -1.2889937366,1.4424581676,-0.5534027394||Version=EM64W-G09RevD.01|Sta te=1-AG|HF=-231.6193222|RMSD=3.810e-009|RMSF=5.931e-005|Dipole=0.,0.,0 .|Quadrupole=1.6486642,2.1275189,-3.7761831,0.2987916,-1.2776373,1.460 7714|PG=CI [X(C6H10)]||@ BE LIKE A POSTAGE STAMP. STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 17 13:22:16 2015.