Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4932. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\react_anti3.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.12668 0.98925 -0.11409 C -1.80433 1.02996 0.17968 H -3.70064 1.89223 -0.12365 H -3.59678 0.05413 -0.33648 H -1.33423 1.96508 0.40207 C -0.97825 -0.26966 0.19342 H -1.00033 -0.69595 1.17459 H -1.394 -0.96397 -0.50656 C 0.478 0.04357 -0.19752 H 0.50009 0.46986 -1.17868 H 0.89376 0.73788 0.50246 C 1.30408 -1.25605 -0.18377 C 2.62643 -1.21534 0.11 H 0.83398 -2.19117 -0.40617 H 3.2004 -2.11832 0.11954 H 3.09653 -0.28022 0.33239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.07 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 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(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,2,6) 120.0 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(2,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.0001 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -179.9999 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -179.9999 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 0.0001 estimate D2E/DX2 ! ! D5 D(1,2,6,7) -90.0 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 30.0 estimate D2E/DX2 ! ! D7 D(1,2,6,9) 150.0 estimate D2E/DX2 ! ! D8 D(5,2,6,7) 90.0 estimate D2E/DX2 ! ! D9 D(5,2,6,8) -150.0 estimate D2E/DX2 ! ! D10 D(5,2,6,9) -30.0 estimate D2E/DX2 ! ! D11 D(2,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(2,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(2,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -150.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 30.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 90.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -90.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -30.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 150.0 estimate D2E/DX2 ! ! D26 D(9,12,13,15) -179.9998 estimate D2E/DX2 ! ! D27 D(9,12,13,16) 0.0 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0002 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.126678 0.989252 -0.114093 2 6 0 -1.804328 1.029959 0.179675 3 1 0 -3.700643 1.892232 -0.123647 4 1 0 -3.596776 0.054132 -0.336485 5 1 0 -1.334230 1.965079 0.402068 6 6 0 -0.978246 -0.269656 0.193423 7 1 0 -1.000331 -0.695953 1.174587 8 1 0 -1.394003 -0.963969 -0.506561 9 6 0 0.478001 0.043567 -0.197520 10 1 0 0.500086 0.469864 -1.178684 11 1 0 0.893758 0.737879 0.502463 12 6 0 1.304082 -1.256048 -0.183773 13 6 0 2.626432 -1.215341 0.109996 14 1 0 0.833984 -2.191168 -0.406166 15 1 0 3.200398 -2.118321 0.119544 16 1 0 3.096530 -0.280221 0.332389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 1.070000 2.105120 1.853294 0.000000 5 H 2.105120 1.070000 2.425200 3.052261 0.000000 6 C 2.509019 1.540000 3.490808 2.691159 2.272510 7 H 3.003658 2.148263 3.959267 3.096367 2.790944 8 H 2.640315 2.148263 3.691218 2.432624 3.067328 9 C 3.727598 2.514809 4.569910 4.077159 2.708485 10 H 3.815302 2.732978 4.558767 4.203143 2.845902 11 H 4.075197 2.732978 4.778395 4.619116 2.545589 12 C 4.967682 3.875582 5.912914 5.075264 4.204707 13 C 6.165121 4.967682 7.052906 6.367042 5.087949 14 H 5.087949 4.204707 6.108749 4.967682 4.756972 15 H 7.052906 5.912915 7.985490 7.150461 6.108750 16 H 6.367042 5.075263 7.150460 6.734948 4.967682 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 C 3.727598 3.815302 4.075197 2.509019 3.003658 14 H 2.708485 2.845902 2.545589 2.272510 2.790944 15 H 4.569911 4.558769 4.778396 3.490808 3.959266 16 H 4.077159 4.203142 4.619116 2.691159 3.096368 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 C 2.640315 1.355200 0.000000 14 H 3.067328 1.070000 2.105120 0.000000 15 H 3.691219 2.105120 1.070000 2.425200 0.000000 16 H 2.432624 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.077006 0.156562 -0.098496 2 6 0 1.882488 -0.439273 0.135328 3 1 0 3.965228 -0.435667 -0.170793 4 1 0 3.131918 1.219233 -0.210816 5 1 0 1.827576 -1.501943 0.247648 6 6 0 0.604112 0.413094 0.239379 7 1 0 0.453884 0.707970 1.256915 8 1 0 0.705598 1.284486 -0.373219 9 6 0 -0.604112 -0.413094 -0.239379 10 1 0 -0.453884 -0.707970 -1.256914 11 1 0 -0.705598 -1.284486 0.373219 12 6 0 -1.882488 0.439273 -0.135327 13 6 0 -3.077006 -0.156562 0.098496 14 1 0 -1.827576 1.501943 -0.247648 15 1 0 -3.965229 0.435667 0.170789 16 1 0 -3.131918 -1.219232 0.210817 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753046 1.3077883 1.2564107 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9458802283 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722014. 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) = -231.680294541 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17775 -11.17767 -11.16606 -11.16587 -11.16000 Alpha occ. eigenvalues -- -11.15999 -1.09393 -1.04196 -0.97178 -0.85583 Alpha occ. eigenvalues -- -0.77345 -0.75196 -0.64559 -0.63883 -0.61240 Alpha occ. eigenvalues -- -0.57884 -0.55870 -0.52410 -0.50411 -0.49123 Alpha occ. eigenvalues -- -0.45671 -0.35517 -0.35105 Alpha virt. eigenvalues -- 0.17150 0.18763 0.28700 0.29418 0.29650 Alpha virt. eigenvalues -- 0.31809 0.32573 0.34126 0.36496 0.38612 Alpha virt. eigenvalues -- 0.38880 0.39510 0.45564 0.48310 0.51535 Alpha virt. eigenvalues -- 0.57147 0.57991 0.87976 0.90507 0.94503 Alpha virt. eigenvalues -- 0.96264 0.99667 0.99825 1.00956 1.03597 Alpha virt. eigenvalues -- 1.07069 1.09959 1.10139 1.10410 1.13376 Alpha virt. eigenvalues -- 1.19881 1.22898 1.28471 1.32257 1.33573 Alpha virt. eigenvalues -- 1.37416 1.38031 1.39345 1.41156 1.44614 Alpha virt. eigenvalues -- 1.45057 1.45400 1.61935 1.66986 1.68049 Alpha virt. eigenvalues -- 1.75404 1.76053 2.01746 2.04948 2.16767 Alpha virt. eigenvalues -- 2.57588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213514 0.540405 0.393662 0.400332 -0.038773 -0.085311 2 C 0.540405 5.278820 -0.051049 -0.054113 0.398196 0.277539 3 H 0.393662 -0.051049 0.465117 -0.018968 -0.001300 0.002666 4 H 0.400332 -0.054113 -0.018968 0.463262 0.001977 -0.001583 5 H -0.038773 0.398196 -0.001300 0.001977 0.446657 -0.032422 6 C -0.085311 0.277539 0.002666 -0.001583 -0.032422 5.451121 7 H -0.001327 -0.045504 -0.000059 0.000271 0.001060 0.382889 8 H -0.000133 -0.045351 0.000062 0.001584 0.001724 0.392744 9 C 0.002974 -0.079870 -0.000074 0.000020 -0.002282 0.235494 10 H 0.000133 0.000297 -0.000003 0.000007 0.000477 -0.046820 11 H 0.000064 -0.001007 0.000001 0.000001 0.001669 -0.044334 12 C -0.000074 0.004563 0.000000 0.000000 0.000020 -0.079870 13 C 0.000000 -0.000074 0.000000 0.000000 0.000000 0.002974 14 H 0.000000 0.000020 0.000000 0.000000 0.000001 -0.002282 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000074 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000020 7 8 9 10 11 12 1 C -0.001327 -0.000133 0.002974 0.000133 0.000064 -0.000074 2 C -0.045504 -0.045351 -0.079870 0.000297 -0.001007 0.004563 3 H -0.000059 0.000062 -0.000074 -0.000003 0.000001 0.000000 4 H 0.000271 0.001584 0.000020 0.000007 0.000001 0.000000 5 H 0.001060 0.001724 -0.002282 0.000477 0.001669 0.000020 6 C 0.382889 0.392744 0.235494 -0.046820 -0.044334 -0.079870 7 H 0.492632 -0.022753 -0.046820 0.003303 -0.001510 0.000297 8 H -0.022753 0.490198 -0.044334 -0.001510 0.003005 -0.001007 9 C -0.046820 -0.044334 5.451121 0.382889 0.392744 0.277539 10 H 0.003303 -0.001510 0.382889 0.492632 -0.022753 -0.045504 11 H -0.001510 0.003005 0.392744 -0.022753 0.490198 -0.045351 12 C 0.000297 -0.001007 0.277539 -0.045504 -0.045351 5.278820 13 C 0.000133 0.000064 -0.085311 -0.001327 -0.000133 0.540405 14 H 0.000477 0.001669 -0.032422 0.001060 0.001724 0.398196 15 H -0.000003 0.000001 0.002666 -0.000059 0.000062 -0.051049 16 H 0.000007 0.000001 -0.001583 0.000271 0.001584 -0.054113 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C -0.000074 0.000020 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000001 0.000000 0.000000 6 C 0.002974 -0.002282 -0.000074 0.000020 7 H 0.000133 0.000477 -0.000003 0.000007 8 H 0.000064 0.001669 0.000001 0.000001 9 C -0.085311 -0.032422 0.002666 -0.001583 10 H -0.001327 0.001060 -0.000059 0.000271 11 H -0.000133 0.001724 0.000062 0.001584 12 C 0.540405 0.398196 -0.051049 -0.054113 13 C 5.213514 -0.038773 0.393662 0.400332 14 H -0.038773 0.446657 -0.001300 0.001977 15 H 0.393662 -0.001300 0.465117 -0.018968 16 H 0.400332 0.001977 -0.018968 0.463262 Mulliken charges: 1 1 C -0.425466 2 C -0.222873 3 H 0.209944 4 H 0.207209 5 H 0.222995 6 C -0.452752 7 H 0.236906 8 H 0.224036 9 C -0.452752 10 H 0.236906 11 H 0.224036 12 C -0.222873 13 C -0.425466 14 H 0.222995 15 H 0.209944 16 H 0.207209 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008312 2 C 0.000122 6 C 0.008190 9 C 0.008191 12 C 0.000122 13 C -0.008312 Electronic spatial extent (au): = 948.8990 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= -39.3386 YY= -35.9930 ZZ= -42.3036 XY= -0.1693 XZ= -0.7875 YZ= -0.7656 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1268 YY= 3.2187 ZZ= -3.0919 XY= -0.1693 XZ= -0.7875 YZ= -0.7656 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1086.3571 YYYY= -104.5913 ZZZZ= -63.6176 XXXY= -10.6687 XXXZ= -18.9090 YYYX= 0.5440 YYYZ= -3.7502 ZZZX= 0.2719 ZZZY= 1.0095 XXYY= -193.3240 XXZZ= -231.2060 YYZZ= -29.9209 XXYZ= -3.6347 YYXZ= -1.0083 ZZXY= 1.4117 N-N= 2.109458802283D+02 E-N=-9.599511008502D+02 KE= 2.311246842147D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.052162457 0.010135386 0.011971724 2 6 -0.053937008 -0.025574279 -0.013517374 3 1 -0.005657364 -0.001060801 -0.000968591 4 1 -0.004990248 0.000468940 -0.001569254 5 1 0.004476356 0.000514722 0.002140997 6 6 0.003556566 0.037032022 -0.002485529 7 1 0.000443448 -0.005463473 0.009556248 8 1 -0.005351833 -0.006512870 -0.004329005 9 6 -0.003556609 -0.037032037 0.002485687 10 1 -0.000443424 0.005463447 -0.009556246 11 1 0.005351830 0.006512877 0.004329000 12 6 0.053936975 0.025574278 0.013517428 13 6 -0.052162376 -0.010135338 -0.011972027 14 1 -0.004476329 -0.000514707 -0.002141122 15 1 0.005657304 0.001060772 0.000968850 16 1 0.004990254 -0.000468939 0.001569212 ------------------------------------------------------------------- Cartesian Forces: Max 0.053937008 RMS 0.018709222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042840193 RMS 0.009138564 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.52786251D-02 EMin= 2.36824090D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04012017 RMS(Int)= 0.00112764 Iteration 2 RMS(Cart)= 0.00151541 RMS(Int)= 0.00011743 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00011743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R2 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R3 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R4 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R5 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R6 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R7 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R8 2.91018 0.00705 0.00000 0.02348 0.02348 2.93366 R9 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R10 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R11 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R12 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R13 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R14 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R15 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 A1 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A2 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A3 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A4 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A5 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A6 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A7 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A8 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A9 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A10 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A11 1.91063 -0.00350 0.00000 -0.01233 -0.01261 1.89803 A12 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A13 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A14 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A15 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A16 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A17 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A18 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A19 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A20 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A21 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A22 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A23 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A24 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 D1 0.00000 -0.00027 0.00000 -0.00547 -0.00543 -0.00542 D2 -3.14159 -0.00041 0.00000 -0.01074 -0.01078 3.13082 D3 -3.14159 -0.00039 0.00000 -0.00826 -0.00822 3.13337 D4 0.00000 -0.00053 0.00000 -0.01354 -0.01357 -0.01357 D5 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D6 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 D7 2.61799 -0.00039 0.00000 -0.03991 -0.04011 2.57788 D8 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54206 D9 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D10 -0.52360 -0.00054 0.00000 -0.04518 -0.04534 -0.56894 D11 -1.04720 0.00182 0.00000 0.02154 0.02143 -1.02577 D12 1.04720 -0.00061 0.00000 -0.00894 -0.00909 1.03810 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 D16 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D17 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D20 -2.61799 0.00039 0.00000 0.03991 0.04011 -2.57788 D21 0.52360 0.00054 0.00000 0.04518 0.04534 0.56894 D22 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D23 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54207 D24 -0.52360 0.00255 0.00000 0.05915 0.05902 -0.46458 D25 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D26 -3.14159 0.00041 0.00000 0.01073 0.01077 -3.13082 D27 0.00000 0.00053 0.00000 0.01353 0.01357 0.01357 D28 0.00000 0.00027 0.00000 0.00546 0.00542 0.00542 D29 -3.14159 0.00039 0.00000 0.00826 0.00822 -3.13337 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009139 0.000300 NO Maximum Displacement 0.088675 0.001800 NO RMS Displacement 0.039601 0.001200 NO Predicted change in Energy=-8.207752D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.131698 1.000497 -0.117825 2 6 0 -1.851252 1.001002 0.178654 3 1 0 -3.705520 1.907085 -0.114429 4 1 0 -3.637697 0.089905 -0.374453 5 1 0 -1.367856 1.927896 0.424564 6 6 0 -0.985006 -0.253174 0.204872 7 1 0 -0.991731 -0.671299 1.205964 8 1 0 -1.415865 -0.979228 -0.472593 9 6 0 0.484760 0.027084 -0.208970 10 1 0 0.491485 0.445209 -1.210062 11 1 0 0.915620 0.753139 0.468495 12 6 0 1.351007 -1.227092 -0.182752 13 6 0 2.631453 -1.226586 0.113727 14 1 0 0.867611 -2.153986 -0.428662 15 1 0 3.205275 -2.133174 0.110330 16 1 0 3.137452 -0.315994 0.370356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314322 0.000000 3 H 1.072933 2.084512 0.000000 4 H 1.072879 2.080243 1.836941 0.000000 5 H 2.065283 1.073907 2.399087 3.028006 0.000000 6 C 2.506813 1.524476 3.488534 2.736804 2.225288 7 H 3.021056 2.142600 3.969402 3.174632 2.740050 8 H 2.643720 2.129553 3.701568 2.467634 3.042790 9 C 3.746279 2.560414 4.593668 4.126256 2.728853 10 H 3.824759 2.779542 4.577373 4.227840 2.885743 11 H 4.097040 2.793031 4.798575 4.677942 2.568316 12 C 5.006097 3.917841 5.949470 5.163177 4.208919 13 C 6.182833 5.006097 7.073130 6.424462 5.103121 14 H 5.103122 4.208919 6.124097 5.033467 4.731498 15 H 7.073130 5.949470 8.008326 7.211336 6.124097 16 H 6.424462 5.163177 7.211335 6.828041 5.033466 6 7 8 9 10 6 C 0.000000 7 H 1.084924 0.000000 8 H 1.082476 1.758484 0.000000 9 C 1.552424 2.160972 2.166688 0.000000 10 H 2.160972 3.046917 2.492161 1.084924 0.000000 11 H 2.166689 2.492161 3.053288 1.082476 1.758484 12 C 2.560414 2.779542 2.793031 1.524476 2.142600 13 C 3.746279 3.824759 4.097040 2.506813 3.021055 14 H 2.728853 2.885743 2.568316 2.225288 2.740050 15 H 4.593668 4.577373 4.798575 3.488534 3.969402 16 H 4.126256 4.227840 4.677941 2.736803 3.174632 11 12 13 14 15 11 H 0.000000 12 C 2.129553 0.000000 13 C 2.643720 1.314322 0.000000 14 H 3.042790 1.073907 2.065283 0.000000 15 H 3.701568 2.084512 1.072933 2.399087 0.000000 16 H 2.467634 2.080243 1.072879 3.028006 1.836941 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.086559 0.139233 -0.103073 2 6 0 1.912591 -0.400635 0.137312 3 1 0 3.974190 -0.460310 -0.165084 4 1 0 3.187526 1.197661 -0.246617 5 1 0 1.838846 -1.463815 0.269546 6 6 0 0.618239 0.396741 0.250762 7 1 0 0.458293 0.672841 1.287703 8 1 0 0.723619 1.302451 -0.332624 9 6 0 -0.618239 -0.396741 -0.250762 10 1 0 -0.458293 -0.672841 -1.287703 11 1 0 -0.723619 -1.302451 0.332624 12 6 0 -1.912591 0.400635 -0.137312 13 6 0 -3.086559 -0.139233 0.103073 14 1 0 -1.838847 1.463815 -0.269546 15 1 0 -3.974190 0.460309 0.165084 16 1 0 -3.187526 -1.197661 0.246618 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162845 1.2881835 1.2438667 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2487306993 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\react_anti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001327 -0.000244 0.000335 Ang= -0.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721981. 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) = -231.688455769 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001343560 0.000798159 -0.000685635 2 6 0.004574291 -0.004591062 -0.000559242 3 1 -0.001838479 -0.001148199 -0.000245371 4 1 -0.003149166 0.000429448 -0.000870343 5 1 0.002089085 0.000701523 0.001986627 6 6 0.001400146 0.006940815 -0.000838225 7 1 0.000360822 -0.000992918 0.000520959 8 1 0.000062487 -0.003118843 0.000890965 9 6 -0.001400125 -0.006940805 0.000838188 10 1 -0.000360847 0.000992946 -0.000520962 11 1 -0.000062489 0.003118830 -0.000890968 12 6 -0.004574296 0.004591045 0.000559315 13 6 -0.001343576 -0.000798182 0.000685716 14 1 -0.002089074 -0.000701517 -0.001986667 15 1 0.001838487 0.001148202 0.000245351 16 1 0.003149177 -0.000429441 0.000870291 ------------------------------------------------------------------- Cartesian Forces: Max 0.006940815 RMS 0.002348743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004843774 RMS 0.001850572 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.16D-03 DEPred=-8.21D-03 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 5.0454D-01 8.1820D-01 Trust test= 9.94D-01 RLast= 2.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01243 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03992 Eigenvalues --- 0.03997 0.05280 0.05322 0.09184 0.09220 Eigenvalues --- 0.12744 0.12789 0.14673 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.20961 0.22000 Eigenvalues --- 0.22014 0.23579 0.27788 0.28519 0.29063 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37419 Eigenvalues --- 0.53930 0.60647 RFO step: Lambda=-2.53125019D-03 EMin= 2.34634015D-03 Quartic linear search produced a step of 0.05130. Iteration 1 RMS(Cart)= 0.08693787 RMS(Int)= 0.00282820 Iteration 2 RMS(Cart)= 0.00384256 RMS(Int)= 0.00003187 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00003155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R2 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R3 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R4 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R5 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R6 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R7 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R8 2.93366 -0.00435 0.00120 -0.01500 -0.01380 2.91986 R9 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R10 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R11 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R12 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R13 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R14 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R15 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 A1 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A2 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A3 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 A4 2.08347 0.00063 -0.00056 0.00559 0.00499 2.08847 A5 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A6 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A7 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A8 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A9 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A10 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A11 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A12 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A13 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A14 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A15 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A16 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A17 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A18 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A19 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A20 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A21 2.08347 0.00063 -0.00056 0.00558 0.00499 2.08847 A22 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A23 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A24 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 D1 -0.00542 -0.00018 -0.00028 -0.00290 -0.00312 -0.00855 D2 3.13082 -0.00041 -0.00055 -0.01804 -0.01865 3.11217 D3 3.13337 -0.00006 -0.00042 0.00167 0.00131 3.13468 D4 -0.01357 -0.00028 -0.00070 -0.01346 -0.01422 -0.02779 D5 -1.59430 -0.00087 -0.00121 -0.15104 -0.15230 -1.74661 D6 0.46458 -0.00049 -0.00303 -0.15320 -0.15625 0.30833 D7 2.57788 -0.00069 -0.00206 -0.14610 -0.14821 2.42967 D8 1.54206 -0.00108 -0.00147 -0.16575 -0.16719 1.37487 D9 -2.68223 -0.00071 -0.00330 -0.16791 -0.17114 -2.85337 D10 -0.56894 -0.00090 -0.00233 -0.16081 -0.16310 -0.73204 D11 -1.02577 -0.00018 0.00110 -0.00281 -0.00171 -1.02748 D12 1.03810 -0.00105 -0.00047 -0.01943 -0.01989 1.01821 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -1.07772 -0.00087 -0.00157 -0.01662 -0.01818 -1.09590 D16 1.02577 0.00018 -0.00110 0.00281 0.00171 1.02748 D17 1.07772 0.00087 0.00157 0.01662 0.01818 1.09590 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.03810 0.00105 0.00047 0.01943 0.01989 -1.01821 D20 -2.57788 0.00069 0.00206 0.14610 0.14821 -2.42967 D21 0.56894 0.00090 0.00233 0.16081 0.16310 0.73204 D22 1.59430 0.00087 0.00121 0.15104 0.15230 1.74661 D23 -1.54207 0.00108 0.00147 0.16575 0.16719 -1.37487 D24 -0.46458 0.00049 0.00303 0.15320 0.15625 -0.30833 D25 2.68223 0.00071 0.00330 0.16791 0.17114 2.85337 D26 -3.13082 0.00041 0.00055 0.01804 0.01865 -3.11217 D27 0.01357 0.00028 0.00070 0.01346 0.01422 0.02779 D28 0.00542 0.00018 0.00028 0.00290 0.00312 0.00855 D29 -3.13337 0.00006 0.00042 -0.00167 -0.00131 -3.13468 Item Value Threshold Converged? Maximum Force 0.004844 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.233779 0.001800 NO RMS Displacement 0.087193 0.001200 NO Predicted change in Energy=-1.725014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.099671 0.998816 -0.150132 2 6 0 -1.838345 0.981996 0.221254 3 1 0 -3.682333 1.899840 -0.130270 4 1 0 -3.604698 0.112209 -0.488687 5 1 0 -1.366773 1.893548 0.548274 6 6 0 -0.964866 -0.254173 0.255008 7 1 0 -0.901712 -0.624538 1.275430 8 1 0 -1.416616 -1.034095 -0.350280 9 6 0 0.464620 0.028083 -0.259105 10 1 0 0.401466 0.398449 -1.279527 11 1 0 0.916370 0.808006 0.346182 12 6 0 1.338099 -1.208085 -0.225352 13 6 0 2.599425 -1.224906 0.146034 14 1 0 0.866527 -2.119637 -0.552372 15 1 0 3.182088 -2.125929 0.126172 16 1 0 3.104452 -0.338298 0.484588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314973 0.000000 3 H 1.073188 2.089569 0.000000 4 H 1.075055 2.092976 1.824860 0.000000 5 H 2.071534 1.077149 2.412941 3.042493 0.000000 6 C 2.508289 1.514008 3.488960 2.766953 2.204595 7 H 3.081968 2.137644 4.010029 3.310745 2.661916 8 H 2.646783 2.137552 3.713469 2.474040 3.062838 9 C 3.695723 2.538571 4.551625 4.076657 2.736022 10 H 3.727457 2.758555 4.500265 4.093496 2.950059 11 H 4.051089 2.763030 4.750492 4.649859 2.536135 12 C 4.956801 3.884033 5.905335 5.122867 4.187476 13 C 6.124733 4.956801 7.021458 6.378235 5.061351 14 H 5.061351 4.187477 6.084940 4.997704 4.722785 15 H 7.021458 5.905335 7.961963 7.172710 6.084940 16 H 6.378236 5.122867 7.172710 6.794330 4.997704 6 7 8 9 10 6 C 0.000000 7 H 1.087391 0.000000 8 H 1.085693 1.753794 0.000000 9 C 1.545124 2.155824 2.162310 0.000000 10 H 2.155824 3.045091 2.494214 1.087391 0.000000 11 H 2.162310 2.494214 3.053067 1.085693 1.753794 12 C 2.538571 2.758555 2.763030 1.514008 2.137644 13 C 3.695723 3.727457 4.051089 2.508289 3.081968 14 H 2.736022 2.950059 2.536136 2.204595 2.661915 15 H 4.551625 4.500265 4.750493 3.488960 4.010029 16 H 4.076657 4.093497 4.649860 2.766953 3.310745 11 12 13 14 15 11 H 0.000000 12 C 2.137552 0.000000 13 C 2.646783 1.314973 0.000000 14 H 3.062838 1.077149 2.071534 0.000000 15 H 3.713469 2.089569 1.073188 2.412941 0.000000 16 H 2.474040 2.092976 1.075055 3.042493 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.056347 0.145196 -0.125499 2 6 0 1.893882 -0.397624 0.162899 3 1 0 3.951278 -0.442459 -0.199600 4 1 0 3.163817 1.200778 -0.298533 5 1 0 1.827063 -1.460702 0.323060 6 6 0 0.598169 0.369612 0.320051 7 1 0 0.391499 0.517551 1.377322 8 1 0 0.699684 1.349983 -0.135249 9 6 0 -0.598169 -0.369612 -0.320051 10 1 0 -0.391499 -0.517551 -1.377322 11 1 0 -0.699684 -1.349983 0.135250 12 6 0 -1.893882 0.397624 -0.162899 13 6 0 -3.056347 -0.145197 0.125498 14 1 0 -1.827063 1.460702 -0.323060 15 1 0 -3.951279 0.442459 0.199599 16 1 0 -3.163817 -1.200779 0.298532 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5869099 1.3081806 1.2699715 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.9260056176 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\react_anti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999674 -0.025482 0.000945 -0.000843 Ang= -2.92 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722153. 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) = -231.690495144 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001098747 0.000186986 -0.001433771 2 6 0.002021430 -0.001257455 0.001349521 3 1 -0.000053444 0.000142271 -0.000394880 4 1 0.000110551 0.000220335 0.000222651 5 1 -0.000414903 -0.000259094 0.000913205 6 6 -0.001360726 0.000220517 -0.000269216 7 1 0.000432199 0.000469147 -0.000323682 8 1 -0.000224520 -0.000164229 0.001127245 9 6 0.001360722 -0.000220517 0.000269233 10 1 -0.000432195 -0.000469156 0.000323683 11 1 0.000224521 0.000164230 -0.001127242 12 6 -0.002021415 0.001257466 -0.001349579 13 6 0.001098761 -0.000186970 0.001433708 14 1 0.000414889 0.000259087 -0.000913167 15 1 0.000053436 -0.000142275 0.000394901 16 1 -0.000110561 -0.000220342 -0.000222611 ------------------------------------------------------------------- Cartesian Forces: Max 0.002021430 RMS 0.000816023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001459755 RMS 0.000504083 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.04D-03 DEPred=-1.73D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.62D-01 DXNew= 8.4853D-01 1.6850D+00 Trust test= 1.18D+00 RLast= 5.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00237 0.00237 0.01259 0.01313 Eigenvalues --- 0.02681 0.02681 0.02682 0.02767 0.04000 Eigenvalues --- 0.04004 0.05332 0.05348 0.09113 0.09251 Eigenvalues --- 0.12712 0.12807 0.15851 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16463 0.21002 0.21970 Eigenvalues --- 0.22001 0.23527 0.27445 0.28519 0.30722 Eigenvalues --- 0.37178 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37319 0.37854 Eigenvalues --- 0.53930 0.59874 RFO step: Lambda=-1.38465702D-03 EMin= 1.23155102D-03 Quartic linear search produced a step of 0.86698. Iteration 1 RMS(Cart)= 0.10845464 RMS(Int)= 0.03608755 Iteration 2 RMS(Cart)= 0.04752544 RMS(Int)= 0.00079847 Iteration 3 RMS(Cart)= 0.00110399 RMS(Int)= 0.00003916 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00003916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R2 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R3 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R4 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R5 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R6 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R7 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R8 2.91986 0.00102 -0.01196 0.01194 -0.00003 2.91984 R9 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R10 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R11 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R12 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R13 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R14 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R15 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 A1 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A2 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A3 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 A4 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A5 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A6 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A7 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A8 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A9 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A10 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A11 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A12 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A13 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A14 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A15 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A16 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A17 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A18 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A19 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A20 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A21 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A22 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A23 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A24 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 D1 -0.00855 0.00018 -0.00271 0.00281 0.00011 -0.00844 D2 3.11217 0.00048 -0.01617 0.04392 0.02775 3.13992 D3 3.13468 -0.00003 0.00113 -0.01128 -0.01014 3.12454 D4 -0.02779 0.00026 -0.01233 0.02984 0.01750 -0.01029 D5 -1.74661 -0.00084 -0.13204 -0.16496 -0.29701 -2.04362 D6 0.30833 -0.00094 -0.13547 -0.16696 -0.30242 0.00591 D7 2.42967 -0.00080 -0.12850 -0.16485 -0.29335 2.13632 D8 1.37487 -0.00055 -0.14495 -0.12547 -0.27042 1.10445 D9 -2.85337 -0.00066 -0.14838 -0.12747 -0.27583 -3.12920 D10 -0.73204 -0.00051 -0.14140 -0.12536 -0.26676 -0.99880 D11 -1.02748 -0.00011 -0.00148 -0.00206 -0.00354 -1.03102 D12 1.01821 -0.00014 -0.01725 0.00330 -0.01394 1.00427 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -1.09590 -0.00003 -0.01576 0.00536 -0.01040 -1.10630 D16 1.02748 0.00011 0.00148 0.00206 0.00354 1.03102 D17 1.09590 0.00003 0.01576 -0.00536 0.01040 1.10630 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -1.01821 0.00014 0.01725 -0.00330 0.01394 -1.00427 D20 -2.42967 0.00080 0.12850 0.16485 0.29335 -2.13632 D21 0.73204 0.00051 0.14141 0.12536 0.26676 0.99880 D22 1.74661 0.00084 0.13204 0.16496 0.29701 2.04362 D23 -1.37487 0.00055 0.14495 0.12546 0.27042 -1.10445 D24 -0.30833 0.00094 0.13547 0.16696 0.30242 -0.00591 D25 2.85337 0.00066 0.14838 0.12746 0.27583 3.12920 D26 -3.11217 -0.00048 0.01617 -0.04393 -0.02775 -3.13992 D27 0.02779 -0.00026 0.01233 -0.02983 -0.01750 0.01029 D28 0.00855 -0.00018 0.00271 -0.00281 -0.00011 0.00844 D29 -3.13468 0.00003 -0.00113 0.01128 0.01014 -3.12454 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.417621 0.001800 NO RMS Displacement 0.154835 0.001200 NO Predicted change in Energy=-1.940808D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.034439 0.996720 -0.196992 2 6 0 -1.825023 0.957071 0.321336 3 1 0 -3.631153 1.889228 -0.183749 4 1 0 -3.487365 0.142447 -0.667787 5 1 0 -1.406777 1.844455 0.769270 6 6 0 -0.926023 -0.250501 0.345954 7 1 0 -0.734966 -0.538227 1.377603 8 1 0 -1.416371 -1.093050 -0.133900 9 6 0 0.425778 0.024412 -0.350053 10 1 0 0.234721 0.312138 -1.381701 11 1 0 0.916126 0.866961 0.129802 12 6 0 1.324778 -1.183160 -0.325434 13 6 0 2.534193 -1.222809 0.192894 14 1 0 0.906531 -2.070544 -0.773368 15 1 0 3.130906 -2.115317 0.179652 16 1 0 2.987119 -0.368537 0.663690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316405 0.000000 3 H 1.073691 2.094309 0.000000 4 H 1.075440 2.098894 1.818299 0.000000 5 H 2.074029 1.078436 2.420350 3.048083 0.000000 6 C 2.509137 1.505669 3.489520 2.782544 2.190699 7 H 3.181664 2.130690 4.088796 3.496088 2.549230 8 H 2.643721 2.139447 3.715067 2.469919 3.073230 9 C 3.597486 2.527196 4.468095 3.927794 2.814906 10 H 3.543952 2.749331 4.343648 3.793730 3.109532 11 H 3.966181 2.749309 4.671304 4.533409 2.600056 12 C 4.875566 3.862660 5.832742 5.003114 4.222111 13 C 6.007327 4.875565 6.916511 6.234088 5.027083 14 H 5.027083 4.222111 6.051283 4.920854 4.801911 15 H 6.916510 5.832742 7.867266 7.043945 6.051282 16 H 6.234088 5.003114 7.043945 6.629696 4.920854 6 7 8 9 10 6 C 0.000000 7 H 1.087928 0.000000 8 H 1.086549 1.748365 0.000000 9 C 1.545111 2.156080 2.165400 0.000000 10 H 2.156080 3.045845 2.501533 1.087928 0.000000 11 H 2.165400 2.501533 3.058059 1.086549 1.748366 12 C 2.527196 2.749331 2.749309 1.505669 2.130690 13 C 3.597486 3.543951 3.966181 2.509137 3.181664 14 H 2.814906 3.109531 2.600056 2.190699 2.549230 15 H 4.468095 4.343647 4.671304 3.489520 4.088796 16 H 3.927794 3.793730 4.533409 2.782544 3.496089 11 12 13 14 15 11 H 0.000000 12 C 2.139447 0.000000 13 C 2.643721 1.316405 0.000000 14 H 3.073230 1.078436 2.074029 0.000000 15 H 3.715067 2.094309 1.073691 2.420350 0.000000 16 H 2.469919 2.098894 1.075440 3.048083 1.818299 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.994273 0.182665 -0.151509 2 6 0 1.875335 -0.420370 0.190904 3 1 0 3.903241 -0.360600 -0.328861 4 1 0 3.057961 1.248530 -0.279759 5 1 0 1.856757 -1.493881 0.292165 6 6 0 0.561943 0.265321 0.458985 7 1 0 0.272919 0.100970 1.494862 8 1 0 0.664555 1.338505 0.323576 9 6 0 -0.561943 -0.265321 -0.458985 10 1 0 -0.272919 -0.100970 -1.494862 11 1 0 -0.664555 -1.338505 -0.323577 12 6 0 -1.875335 0.420370 -0.190904 13 6 0 -2.994273 -0.182665 0.151510 14 1 0 -1.856757 1.493881 -0.292165 15 1 0 -3.903240 0.360600 0.328863 16 1 0 -3.057961 -1.248530 0.279760 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8481248 1.3424842 1.3195703 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7512944214 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\react_anti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996314 -0.085717 0.001581 -0.002817 Ang= -9.84 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722294. 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) = -231.692174743 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000596371 0.000016745 -0.001701346 2 6 -0.000592509 0.002458205 0.000068896 3 1 0.000903871 0.000468422 0.000454221 4 1 0.001166347 -0.000575173 0.001144080 5 1 -0.001305385 -0.000516667 0.000201263 6 6 -0.002336584 -0.004499210 0.001934992 7 1 0.000870601 0.000727043 -0.000912478 8 1 -0.000035536 0.001203719 -0.000067564 9 6 0.002336605 0.004499215 -0.001935032 10 1 -0.000870601 -0.000727039 0.000912481 11 1 0.000035536 -0.001203714 0.000067560 12 6 0.000592464 -0.002458231 -0.000068808 13 6 0.000596338 -0.000016769 0.001701427 14 1 0.001305405 0.000516678 -0.000201308 15 1 -0.000903851 -0.000468409 -0.000454265 16 1 -0.001166329 0.000575184 -0.001144120 ------------------------------------------------------------------- Cartesian Forces: Max 0.004499215 RMS 0.001427766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002317656 RMS 0.000813547 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.68D-03 DEPred=-1.94D-03 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 9.89D-01 DXNew= 1.4270D+00 2.9657D+00 Trust test= 8.65D-01 RLast= 9.89D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00168 0.00237 0.00237 0.01265 0.01334 Eigenvalues --- 0.02681 0.02682 0.02721 0.02756 0.04006 Eigenvalues --- 0.04023 0.05330 0.05432 0.09078 0.09273 Eigenvalues --- 0.12696 0.12841 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16941 0.21443 0.21939 Eigenvalues --- 0.22000 0.23519 0.27659 0.28519 0.30872 Eigenvalues --- 0.37205 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37282 0.37825 Eigenvalues --- 0.53930 0.60637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.11533362D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29900 -0.29900 Iteration 1 RMS(Cart)= 0.07699674 RMS(Int)= 0.00211506 Iteration 2 RMS(Cart)= 0.00283416 RMS(Int)= 0.00003407 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00003401 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R2 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R3 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R4 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R5 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R6 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R7 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R8 2.91984 0.00232 -0.00001 0.00676 0.00676 2.92659 R9 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R10 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R11 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R12 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R13 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R14 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R15 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 A1 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A2 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A3 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 A4 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A5 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A6 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A7 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A8 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A9 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A10 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A11 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A12 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A13 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A14 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A15 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A16 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A17 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A18 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A19 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A20 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A21 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A22 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A23 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A24 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 D1 -0.00844 0.00009 0.00003 0.00440 0.00441 -0.00403 D2 3.13992 0.00006 0.00830 -0.01047 -0.00215 3.13776 D3 3.12454 0.00062 -0.00303 0.03422 0.03117 -3.12748 D4 -0.01029 0.00059 0.00523 0.01935 0.02460 0.01431 D5 -2.04362 -0.00062 -0.08881 -0.06134 -0.15015 -2.19377 D6 0.00591 0.00005 -0.09042 -0.04729 -0.13770 -0.13179 D7 2.13632 -0.00012 -0.08771 -0.05606 -0.14375 1.99257 D8 1.10445 -0.00064 -0.08086 -0.07555 -0.15644 0.94801 D9 -3.12920 0.00002 -0.08247 -0.06150 -0.14399 3.01000 D10 -0.99880 -0.00015 -0.07976 -0.07028 -0.15003 -1.14883 D11 -1.03102 0.00016 -0.00106 0.00224 0.00119 -1.02983 D12 1.00427 0.00052 -0.00417 0.01041 0.00624 1.01051 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -1.10630 0.00036 -0.00311 0.00817 0.00505 -1.10125 D16 1.03102 -0.00016 0.00106 -0.00224 -0.00119 1.02983 D17 1.10630 -0.00036 0.00311 -0.00817 -0.00505 1.10125 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.00427 -0.00052 0.00417 -0.01041 -0.00624 -1.01051 D20 -2.13632 0.00012 0.08771 0.05606 0.14374 -1.99257 D21 0.99880 0.00015 0.07976 0.07028 0.15004 1.14883 D22 2.04362 0.00062 0.08881 0.06133 0.15015 2.19377 D23 -1.10445 0.00064 0.08086 0.07555 0.15644 -0.94801 D24 -0.00591 -0.00005 0.09042 0.04729 0.13770 0.13179 D25 3.12920 -0.00002 0.08247 0.06151 0.14399 -3.00999 D26 -3.13992 -0.00006 -0.00830 0.01048 0.00216 -3.13776 D27 0.01029 -0.00059 -0.00523 -0.01935 -0.02460 -0.01431 D28 0.00844 -0.00009 -0.00003 -0.00440 -0.00441 0.00403 D29 -3.12454 -0.00062 0.00303 -0.03422 -0.03117 3.12748 Item Value Threshold Converged? Maximum Force 0.002318 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.210163 0.001800 NO RMS Displacement 0.077211 0.001200 NO Predicted change in Energy=-3.346184D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.990909 0.998864 -0.225593 2 6 0 -1.816018 0.953245 0.364858 3 1 0 -3.601078 1.881965 -0.208324 4 1 0 -3.404205 0.150056 -0.739644 5 1 0 -1.444712 1.823672 0.880482 6 6 0 -0.904636 -0.246778 0.389532 7 1 0 -0.646028 -0.492684 1.415898 8 1 0 -1.410166 -1.109057 -0.033901 9 6 0 0.404390 0.020688 -0.393629 10 1 0 0.145782 0.266594 -1.419996 11 1 0 0.909920 0.882968 0.029804 12 6 0 1.315772 -1.179335 -0.368955 13 6 0 2.490663 -1.224954 0.221495 14 1 0 0.944467 -2.049761 -0.884581 15 1 0 3.100833 -2.108054 0.204224 16 1 0 2.903960 -0.376145 0.735546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315706 0.000000 3 H 1.073532 2.092247 0.000000 4 H 1.074960 2.094607 1.822243 0.000000 5 H 2.072301 1.077673 2.416363 3.043914 0.000000 6 C 2.506498 1.507077 3.487087 2.771346 2.195330 7 H 3.227642 2.136416 4.124242 3.559075 2.508001 8 H 2.641747 2.139350 3.711702 2.461632 3.072164 9 C 3.537389 2.524912 4.420686 3.826469 2.879808 10 H 3.435353 2.739681 4.256352 3.616472 3.200994 11 H 3.910898 2.747351 4.626425 4.443072 2.674485 12 C 4.828312 3.859338 5.794201 4.917609 4.266077 13 C 5.932359 4.828313 6.851788 6.128941 5.021510 14 H 5.021510 4.266078 6.047956 4.875567 4.881302 15 H 6.851788 5.794202 7.810637 6.950214 6.047956 16 H 6.128941 4.917609 6.950213 6.499694 4.875567 6 7 8 9 10 6 C 0.000000 7 H 1.086635 0.000000 8 H 1.085533 1.750926 0.000000 9 C 1.548687 2.154372 2.167567 0.000000 10 H 2.154372 3.040684 2.496928 1.086635 0.000000 11 H 2.167567 2.496928 3.058599 1.085533 1.750926 12 C 2.524912 2.739681 2.747351 1.507077 2.136416 13 C 3.537389 3.435353 3.910899 2.506498 3.227642 14 H 2.879808 3.200995 2.674486 2.195330 2.508001 15 H 4.420687 4.256353 4.626426 3.487087 4.124242 16 H 3.826470 3.616473 4.443073 2.771346 3.559075 11 12 13 14 15 11 H 0.000000 12 C 2.139350 0.000000 13 C 2.641747 1.315706 0.000000 14 H 3.072164 1.077673 2.072301 0.000000 15 H 3.711702 2.092247 1.073532 2.416363 0.000000 16 H 2.461632 2.094607 1.074960 3.043914 1.822243 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.954307 0.222505 -0.144155 2 6 0 1.868335 -0.456010 0.158111 3 1 0 3.875692 -0.265334 -0.400154 4 1 0 2.976736 1.297180 -0.133697 5 1 0 1.893087 -1.533349 0.147774 6 6 0 0.541624 0.153555 0.531670 7 1 0 0.208071 -0.244945 1.485984 8 1 0 0.642733 1.228346 0.645613 9 6 0 -0.541624 -0.153555 -0.531669 10 1 0 -0.208071 0.244946 -1.485984 11 1 0 -0.642733 -1.228346 -0.645613 12 6 0 -1.868335 0.456010 -0.158110 13 6 0 -2.954307 -0.222505 0.144154 14 1 0 -1.893088 1.533349 -0.147775 15 1 0 -3.875692 0.265334 0.400152 16 1 0 -2.976736 -1.297180 0.133696 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9220165 1.3653891 1.3484933 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1938104280 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\react_anti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996212 -0.086928 0.000968 -0.002056 Ang= -9.98 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722238. 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) = -231.692458174 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001410344 -0.000447225 0.000150636 2 6 -0.000450873 0.000898249 0.001936233 3 1 0.000586965 0.000341739 -0.000360360 4 1 0.000687490 -0.000066653 -0.000086020 5 1 -0.000075820 -0.000015894 -0.000851242 6 6 -0.001151339 -0.001864730 0.000979270 7 1 -0.000053100 0.000375873 -0.000579438 8 1 0.000060332 0.000607562 -0.000247669 9 6 0.001151280 0.001864718 -0.000979164 10 1 0.000053124 -0.000375902 0.000579435 11 1 -0.000060332 -0.000607559 0.000247675 12 6 0.000450969 -0.000898176 -0.001936450 13 6 0.001410419 0.000447287 -0.000150794 14 1 0.000075770 0.000015857 0.000851343 15 1 -0.000587006 -0.000341770 0.000360439 16 1 -0.000687533 0.000066623 0.000086107 ------------------------------------------------------------------- Cartesian Forces: Max 0.001936450 RMS 0.000802430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002032715 RMS 0.000475290 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.83D-04 DEPred=-3.35D-04 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 5.14D-01 DXNew= 2.4000D+00 1.5411D+00 Trust test= 8.47D-01 RLast= 5.14D-01 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00189 0.00237 0.00237 0.01261 0.01466 Eigenvalues --- 0.02669 0.02681 0.02682 0.03233 0.04055 Eigenvalues --- 0.04068 0.05319 0.05360 0.08985 0.09161 Eigenvalues --- 0.12638 0.12744 0.15465 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16100 0.20764 0.21945 Eigenvalues --- 0.22000 0.23408 0.27467 0.28519 0.30069 Eigenvalues --- 0.36875 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37245 0.37586 Eigenvalues --- 0.53930 0.60389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.48887295D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86285 0.14356 -0.00641 Iteration 1 RMS(Cart)= 0.00877881 RMS(Int)= 0.00010047 Iteration 2 RMS(Cart)= 0.00013975 RMS(Int)= 0.00003846 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R2 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R3 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R4 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R5 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R6 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R7 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R8 2.92659 0.00203 -0.00093 0.00669 0.00576 2.93235 R9 2.05344 -0.00065 0.00034 -0.00230 -0.00196 2.05148 R10 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R11 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R12 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R13 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R14 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R15 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 A1 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A2 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A3 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 A4 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A5 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A6 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A7 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A8 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A9 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A10 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A11 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A12 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A13 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A14 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A15 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A16 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A17 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A18 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A19 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A20 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A21 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A22 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A23 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A24 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 D1 -0.00403 0.00030 -0.00060 0.00120 0.00061 -0.00342 D2 3.13776 0.00084 0.00047 0.03005 0.03051 -3.11491 D3 -3.12748 -0.00057 -0.00434 -0.01681 -0.02113 3.13457 D4 0.01431 -0.00003 -0.00326 0.01205 0.00877 0.02308 D5 -2.19377 -0.00025 0.01869 -0.03027 -0.01159 -2.20536 D6 -0.13179 -0.00012 0.01695 -0.02347 -0.00653 -0.13832 D7 1.99257 -0.00020 0.01783 -0.02822 -0.01039 1.98218 D8 0.94801 0.00027 0.01972 -0.00254 0.01720 0.96521 D9 3.01000 0.00039 0.01798 0.00427 0.02226 3.03225 D10 -1.14883 0.00031 0.01887 -0.00048 0.01840 -1.13043 D11 -1.02983 0.00001 -0.00019 0.00066 0.00047 -1.02936 D12 1.01051 0.00018 -0.00095 0.00518 0.00424 1.01475 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -1.10125 0.00018 -0.00076 0.00452 0.00376 -1.09749 D16 1.02983 -0.00001 0.00019 -0.00066 -0.00047 1.02936 D17 1.10125 -0.00018 0.00076 -0.00452 -0.00376 1.09749 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -1.01051 -0.00018 0.00095 -0.00518 -0.00423 -1.01475 D20 -1.99257 0.00020 -0.01783 0.02822 0.01039 -1.98218 D21 1.14883 -0.00031 -0.01887 0.00047 -0.01840 1.13043 D22 2.19377 0.00025 -0.01869 0.03027 0.01159 2.20536 D23 -0.94801 -0.00027 -0.01972 0.00253 -0.01720 -0.96521 D24 0.13179 0.00012 -0.01695 0.02347 0.00653 0.13832 D25 -3.00999 -0.00039 -0.01798 -0.00427 -0.02226 -3.03225 D26 -3.13776 -0.00084 -0.00047 -0.03006 -0.03051 3.11491 D27 -0.01431 0.00003 0.00326 -0.01205 -0.00877 -0.02308 D28 0.00403 -0.00030 0.00060 -0.00120 -0.00061 0.00342 D29 3.12748 0.00057 0.00434 0.01681 0.02114 -3.13457 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.024955 0.001800 NO RMS Displacement 0.008839 0.001200 NO Predicted change in Energy=-9.021152D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.989784 0.995299 -0.220194 2 6 0 -1.817721 0.950671 0.376992 3 1 0 -3.591420 1.884188 -0.221527 4 1 0 -3.396170 0.144685 -0.736389 5 1 0 -1.441439 1.826380 0.878618 6 6 0 -0.903934 -0.250307 0.392488 7 1 0 -0.639315 -0.501090 1.415036 8 1 0 -1.410528 -1.108353 -0.036559 9 6 0 0.403689 0.024218 -0.396586 10 1 0 0.139070 0.275001 -1.419134 11 1 0 0.910282 0.882264 0.032461 12 6 0 1.317476 -1.176760 -0.381090 13 6 0 2.489538 -1.221388 0.216096 14 1 0 0.941193 -2.052470 -0.882716 15 1 0 3.091174 -2.110278 0.217430 16 1 0 2.895925 -0.370775 0.732291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316189 0.000000 3 H 1.073356 2.091815 0.000000 4 H 1.074779 2.093020 1.824576 0.000000 5 H 2.072548 1.077072 2.415798 3.042585 0.000000 6 C 2.505530 1.509170 3.486497 2.764349 2.199514 7 H 3.230767 2.138641 4.133136 3.556108 2.519576 8 H 2.636877 2.139255 3.707534 2.450029 3.074275 9 C 3.534086 2.528122 4.410332 3.816924 2.877226 10 H 3.427246 2.740735 4.235600 3.602922 3.191309 11 H 3.909875 2.750524 4.618841 4.436292 2.671690 12 C 4.826614 3.863950 5.787238 4.908249 4.268176 13 C 5.926805 4.826614 6.842088 6.116776 5.018008 14 H 5.018008 4.268175 6.039787 4.864321 4.881056 15 H 6.842088 5.787237 7.797789 6.933993 6.039787 16 H 6.116776 4.908249 6.933994 6.481757 4.864321 6 7 8 9 10 6 C 0.000000 7 H 1.085596 0.000000 8 H 1.084879 1.752331 0.000000 9 C 1.551734 2.155407 2.168805 0.000000 10 H 2.155407 3.039855 2.495282 1.085596 0.000000 11 H 2.168805 2.495282 3.058346 1.084879 1.752331 12 C 2.528122 2.740735 2.750524 1.509170 2.138641 13 C 3.534086 3.427245 3.909875 2.505530 3.230767 14 H 2.877226 3.191308 2.671690 2.199514 2.519576 15 H 4.410332 4.235599 4.618840 3.486497 4.133136 16 H 3.816923 3.602922 4.436292 2.764349 3.556108 11 12 13 14 15 11 H 0.000000 12 C 2.139255 0.000000 13 C 2.636877 1.316189 0.000000 14 H 3.074275 1.077072 2.072548 0.000000 15 H 3.707534 2.091815 1.073356 2.415798 0.000000 16 H 2.450029 2.093020 1.074779 3.042585 1.824576 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.951443 0.223958 -0.143457 2 6 0 1.869413 -0.458581 0.165906 3 1 0 3.867097 -0.261665 -0.422458 4 1 0 2.966315 1.298592 -0.133899 5 1 0 1.892253 -1.535059 0.138383 6 6 0 0.540491 0.154144 0.534863 7 1 0 0.201469 -0.242372 1.486891 8 1 0 0.643983 1.228587 0.643607 9 6 0 -0.540491 -0.154144 -0.534863 10 1 0 -0.201469 0.242372 -1.486891 11 1 0 -0.643983 -1.228587 -0.643607 12 6 0 -1.869413 0.458581 -0.165907 13 6 0 -2.951443 -0.223958 0.143457 14 1 0 -1.892253 1.535059 -0.138383 15 1 0 -3.867096 0.261665 0.422459 16 1 0 -2.966315 -1.298592 0.133900 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7947183 1.3670196 1.3503301 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1578627725 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\react_anti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 0.000040 -0.000133 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722348. 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) = -231.692520657 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133773 0.000051636 -0.000319911 2 6 0.000414342 0.000204600 -0.000845650 3 1 -0.000150972 -0.000068946 0.000264963 4 1 0.000002336 -0.000024178 0.000230187 5 1 -0.000132837 -0.000198141 0.000208364 6 6 -0.000580158 -0.000386751 0.000862058 7 1 0.000005989 -0.000075662 -0.000033208 8 1 -0.000071755 0.000158052 -0.000026437 9 6 0.000580192 0.000386754 -0.000862122 10 1 -0.000006001 0.000075677 0.000033208 11 1 0.000071756 -0.000158053 0.000026434 12 6 -0.000414397 -0.000204635 0.000845778 13 6 -0.000133801 -0.000051662 0.000319975 14 1 0.000132859 0.000198157 -0.000208414 15 1 0.000150995 0.000068961 -0.000265006 16 1 -0.000002320 0.000024190 -0.000230219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000862122 RMS 0.000327267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000552737 RMS 0.000150746 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.25D-05 DEPred=-9.02D-05 R= 6.93D-01 TightC=F SS= 1.41D+00 RLast= 7.81D-02 DXNew= 2.5918D+00 2.3427D-01 Trust test= 6.93D-01 RLast= 7.81D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00237 0.00237 0.01261 0.01676 Eigenvalues --- 0.02673 0.02681 0.02681 0.03882 0.04087 Eigenvalues --- 0.04161 0.05143 0.05370 0.08963 0.09115 Eigenvalues --- 0.12424 0.12623 0.14447 0.15996 0.16000 Eigenvalues --- 0.16000 0.16016 0.16044 0.20361 0.21954 Eigenvalues --- 0.22001 0.23399 0.27731 0.28519 0.28904 Eigenvalues --- 0.36559 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37245 0.37530 Eigenvalues --- 0.53930 0.60245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.94934273D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75797 0.28973 -0.14795 0.10025 Iteration 1 RMS(Cart)= 0.01253631 RMS(Int)= 0.00005914 Iteration 2 RMS(Cart)= 0.00008711 RMS(Int)= 0.00001257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R2 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R3 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R4 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R5 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R6 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R7 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R8 2.93235 0.00055 -0.00107 0.00290 0.00183 2.93418 R9 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R10 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R11 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R12 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R13 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R14 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R15 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 A1 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A2 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A3 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 A4 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A5 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A6 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A7 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A8 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A9 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A10 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A11 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A12 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A13 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A14 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A15 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A16 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A17 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A18 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A19 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A20 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A21 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A22 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A23 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A24 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 D1 -0.00342 -0.00013 0.00005 0.00059 0.00065 -0.00277 D2 -3.11491 -0.00041 -0.01027 -0.00090 -0.01117 -3.12608 D3 3.13457 0.00032 0.00762 -0.00052 0.00710 -3.14151 D4 0.02308 0.00003 -0.00270 -0.00201 -0.00471 0.01837 D5 -2.20536 0.00015 0.02542 0.00111 0.02653 -2.17883 D6 -0.13832 0.00018 0.02533 0.00076 0.02609 -0.11223 D7 1.98218 0.00015 0.02507 0.00000 0.02507 2.00725 D8 0.96521 -0.00012 0.01549 -0.00034 0.01515 0.98036 D9 3.03225 -0.00009 0.01540 -0.00068 0.01471 3.04697 D10 -1.13043 -0.00012 0.01513 -0.00144 0.01370 -1.11674 D11 -1.02936 0.00007 0.00030 0.00076 0.00106 -1.02830 D12 1.01475 0.00014 0.00067 0.00148 0.00215 1.01690 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.09749 0.00007 0.00037 0.00072 0.00109 -1.09640 D16 1.02936 -0.00007 -0.00030 -0.00076 -0.00106 1.02830 D17 1.09749 -0.00007 -0.00037 -0.00072 -0.00109 1.09640 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.01475 -0.00014 -0.00067 -0.00148 -0.00215 -1.01690 D20 -1.98218 -0.00015 -0.02507 0.00000 -0.02507 -2.00725 D21 1.13043 0.00012 -0.01513 0.00144 -0.01370 1.11674 D22 2.20536 -0.00015 -0.02542 -0.00111 -0.02653 2.17883 D23 -0.96521 0.00012 -0.01549 0.00034 -0.01515 -0.98036 D24 0.13832 -0.00018 -0.02533 -0.00076 -0.02609 0.11223 D25 -3.03225 0.00009 -0.01540 0.00068 -0.01471 -3.04697 D26 3.11491 0.00041 0.01027 0.00090 0.01117 3.12608 D27 -0.02308 -0.00003 0.00270 0.00201 0.00471 -0.01837 D28 0.00342 0.00013 -0.00005 -0.00059 -0.00065 0.00277 D29 -3.13457 -0.00032 -0.00762 0.00052 -0.00711 3.14151 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.030020 0.001800 NO RMS Displacement 0.012525 0.001200 NO Predicted change in Energy=-1.467982D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996318 0.996216 -0.218315 2 6 0 -1.818101 0.954329 0.366985 3 1 0 -3.599586 1.884025 -0.214705 4 1 0 -3.408423 0.142244 -0.724055 5 1 0 -1.438276 1.830804 0.864181 6 6 0 -0.908448 -0.249793 0.386059 7 1 0 -0.655201 -0.506769 1.409891 8 1 0 -1.415017 -1.102916 -0.052392 9 6 0 0.408203 0.023704 -0.390158 10 1 0 0.154956 0.280680 -1.413989 11 1 0 0.914771 0.876827 0.048293 12 6 0 1.317856 -1.180418 -0.371083 13 6 0 2.496072 -1.222306 0.214217 14 1 0 0.938030 -2.056893 -0.868279 15 1 0 3.099340 -2.110115 0.210607 16 1 0 2.908177 -0.368333 0.719957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316254 0.000000 3 H 1.073382 2.091981 0.000000 4 H 1.074650 2.092600 1.824770 0.000000 5 H 2.072638 1.076884 2.416213 3.042237 0.000000 6 C 2.505396 1.509219 3.486591 2.763317 2.199590 7 H 3.223484 2.138877 4.126089 3.543328 2.524926 8 H 2.633325 2.137898 3.704120 2.444427 3.073655 9 C 3.544866 2.528983 4.421985 3.833037 2.872013 10 H 3.445599 2.742011 4.255065 3.632195 3.182975 11 H 3.921983 2.752483 4.632821 4.452656 2.666941 12 C 4.834580 3.864727 5.796248 4.920542 4.264926 13 C 5.939299 4.834580 6.854948 6.132326 5.022253 14 H 5.022253 4.264926 6.045490 4.873260 4.874672 15 H 6.854948 5.796248 7.810867 6.949654 6.045490 16 H 6.132326 4.920542 6.949654 6.499639 4.873259 6 7 8 9 10 6 C 0.000000 7 H 1.085543 0.000000 8 H 1.084744 1.752422 0.000000 9 C 1.552702 2.156944 2.169674 0.000000 10 H 2.156944 3.041502 2.496617 1.085543 0.000000 11 H 2.169674 2.496617 3.058991 1.084744 1.752422 12 C 2.528983 2.742011 2.752483 1.509219 2.138877 13 C 3.544866 3.445599 3.921983 2.505396 3.223484 14 H 2.872013 3.182975 2.666941 2.199590 2.524926 15 H 4.421985 4.255065 4.632821 3.486591 4.126089 16 H 3.833037 3.632195 4.452656 2.763317 3.543328 11 12 13 14 15 11 H 0.000000 12 C 2.137898 0.000000 13 C 2.633325 1.316254 0.000000 14 H 3.073655 1.076884 2.072638 0.000000 15 H 3.704120 2.091981 1.073382 2.416213 0.000000 16 H 2.444427 2.092600 1.074650 3.042237 1.824770 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958021 0.217310 -0.147325 2 6 0 1.870761 -0.452826 0.170966 3 1 0 3.874369 -0.278775 -0.404923 4 1 0 2.977738 1.291691 -0.161055 5 1 0 1.889698 -1.529540 0.173656 6 6 0 0.544782 0.175225 0.524623 7 1 0 0.212950 -0.181113 1.494836 8 1 0 0.651189 1.252883 0.587872 9 6 0 -0.544782 -0.175225 -0.524623 10 1 0 -0.212950 0.181113 -1.494836 11 1 0 -0.651189 -1.252883 -0.587872 12 6 0 -1.870761 0.452826 -0.170966 13 6 0 -2.958021 -0.217310 0.147325 14 1 0 -1.889698 1.529540 -0.173657 15 1 0 -3.874369 0.278775 0.404924 16 1 0 -2.977737 -1.291691 0.161055 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9364495 1.3627371 1.3452941 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0628347628 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\react_anti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.015911 -0.000239 0.000295 Ang= 1.82 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722208. 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. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574888 trying DSYEV. SCF Done: E(RHF) = -231.692534466 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154375 0.000036685 0.000023471 2 6 -0.000076137 -0.000161917 -0.000096581 3 1 -0.000012448 -0.000014096 0.000014034 4 1 -0.000010810 0.000008250 0.000004426 5 1 0.000030989 0.000005281 0.000032365 6 6 -0.000199708 0.000147410 -0.000016670 7 1 0.000085868 0.000029133 0.000009124 8 1 0.000023733 -0.000028683 -0.000020197 9 6 0.000199707 -0.000147411 0.000016672 10 1 -0.000085867 -0.000029133 -0.000009123 11 1 -0.000023734 0.000028683 0.000020197 12 6 0.000076140 0.000161917 0.000096578 13 6 -0.000154384 -0.000036689 -0.000023455 14 1 -0.000030987 -0.000005281 -0.000032368 15 1 0.000012449 0.000014097 -0.000014037 16 1 0.000010813 -0.000008247 -0.000004434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199708 RMS 0.000076880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151903 RMS 0.000044177 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.38D-05 DEPred=-1.47D-05 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 7.56D-02 DXNew= 2.5918D+00 2.2685D-01 Trust test= 9.41D-01 RLast= 7.56D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00237 0.00237 0.01260 0.01705 Eigenvalues --- 0.02681 0.02681 0.02688 0.03886 0.04088 Eigenvalues --- 0.04479 0.05135 0.05368 0.08965 0.09126 Eigenvalues --- 0.12623 0.12666 0.15258 0.15958 0.15998 Eigenvalues --- 0.16000 0.16000 0.16111 0.20766 0.21955 Eigenvalues --- 0.22000 0.23490 0.27421 0.28519 0.28974 Eigenvalues --- 0.36659 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37245 0.37564 Eigenvalues --- 0.53930 0.60267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.18214183D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83867 0.11383 0.06681 -0.02055 0.00124 Iteration 1 RMS(Cart)= 0.00325345 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R2 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R3 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R4 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R5 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R6 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R7 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R8 2.93418 -0.00003 -0.00044 0.00053 0.00009 2.93427 R9 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R10 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R11 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R12 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R13 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R14 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R15 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 A1 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A2 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A3 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 A4 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A5 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A6 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A7 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A8 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A9 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A10 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A11 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A12 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A13 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A14 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A15 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A16 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A17 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A18 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A19 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A20 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A21 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A22 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A23 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A24 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 D1 -0.00277 -0.00002 -0.00005 -0.00049 -0.00054 -0.00331 D2 -3.12608 -0.00002 0.00028 -0.00022 0.00006 -3.12603 D3 -3.14151 0.00000 0.00047 -0.00037 0.00010 -3.14141 D4 0.01837 0.00001 0.00080 -0.00010 0.00069 0.01906 D5 -2.17883 -0.00005 -0.00626 -0.00051 -0.00677 -2.18560 D6 -0.11223 0.00001 -0.00618 0.00021 -0.00597 -0.11820 D7 2.00725 0.00000 -0.00596 0.00006 -0.00590 2.00135 D8 0.98036 -0.00005 -0.00594 -0.00025 -0.00620 0.97417 D9 3.04697 0.00001 -0.00587 0.00047 -0.00540 3.04157 D10 -1.11674 0.00000 -0.00565 0.00031 -0.00533 -1.12207 D11 -1.02830 -0.00001 -0.00017 -0.00019 -0.00035 -1.02865 D12 1.01690 -0.00002 -0.00041 -0.00001 -0.00042 1.01648 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.09640 -0.00001 -0.00024 0.00018 -0.00007 -1.09646 D16 1.02830 0.00001 0.00017 0.00019 0.00035 1.02865 D17 1.09640 0.00001 0.00024 -0.00018 0.00007 1.09646 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.01690 0.00002 0.00041 0.00001 0.00042 -1.01648 D20 -2.00725 0.00000 0.00596 -0.00006 0.00590 -2.00135 D21 1.11674 0.00000 0.00565 -0.00031 0.00533 1.12207 D22 2.17883 0.00005 0.00626 0.00051 0.00677 2.18560 D23 -0.98036 0.00005 0.00594 0.00025 0.00620 -0.97417 D24 0.11223 -0.00001 0.00618 -0.00021 0.00597 0.11820 D25 -3.04697 -0.00001 0.00587 -0.00047 0.00540 -3.04157 D26 3.12608 0.00002 -0.00028 0.00022 -0.00006 3.12603 D27 -0.01837 -0.00001 -0.00080 0.00010 -0.00069 -0.01906 D28 0.00277 0.00002 0.00005 0.00049 0.00054 0.00331 D29 3.14151 0.00000 -0.00047 0.00037 -0.00010 3.14141 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.007948 0.001800 NO RMS Displacement 0.003254 0.001200 NO Predicted change in Energy=-8.078397D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.994400 0.996227 -0.219408 2 6 0 -1.817738 0.953566 0.368681 3 1 0 -3.598049 1.883772 -0.215486 4 1 0 -3.405228 0.143020 -0.727465 5 1 0 -1.439220 1.829311 0.868238 6 6 0 -0.907510 -0.249737 0.387715 7 1 0 -0.651126 -0.504574 1.411319 8 1 0 -1.414080 -1.104197 -0.048186 9 6 0 0.407265 0.023647 -0.391813 10 1 0 0.150881 0.278485 -1.415417 11 1 0 0.913834 0.878108 0.044088 12 6 0 1.317493 -1.179655 -0.372779 13 6 0 2.494154 -1.222316 0.215310 14 1 0 0.938974 -2.055401 -0.872336 15 1 0 3.097804 -2.109862 0.211388 16 1 0 2.904983 -0.369109 0.723367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316131 0.000000 3 H 1.073380 2.091899 0.000000 4 H 1.074646 2.092521 1.824698 0.000000 5 H 2.072580 1.076924 2.416189 3.042209 0.000000 6 C 2.505221 1.508912 3.486361 2.763418 2.199104 7 H 3.225306 2.138749 4.127353 3.546667 2.522508 8 H 2.634105 2.138014 3.704818 2.445740 3.073424 9 C 3.542168 2.528584 4.419694 3.829101 2.873614 10 H 3.440695 2.741204 4.251030 3.624575 3.185681 11 H 3.918887 2.751825 4.629885 4.448589 2.668497 12 C 4.832225 3.863944 5.794125 4.917252 4.265380 13 C 5.935919 4.832225 6.851884 6.128269 5.020973 14 H 5.020973 4.265380 6.044263 4.870948 4.876104 15 H 6.851884 5.794125 7.808059 6.945959 6.044263 16 H 6.128269 4.917252 6.945959 6.495071 4.870948 6 7 8 9 10 6 C 0.000000 7 H 1.085559 0.000000 8 H 1.084769 1.752655 0.000000 9 C 1.552751 2.156500 2.169656 0.000000 10 H 2.156500 3.040860 2.496043 1.085559 0.000000 11 H 2.169656 2.496043 3.058959 1.084769 1.752655 12 C 2.528584 2.741204 2.751825 1.508912 2.138749 13 C 3.542168 3.440695 3.918887 2.505221 3.225306 14 H 2.873614 3.185681 2.668497 2.199104 2.522508 15 H 4.419694 4.251030 4.629885 3.486361 4.127353 16 H 3.829101 3.624575 4.448589 2.763418 3.546667 11 12 13 14 15 11 H 0.000000 12 C 2.138014 0.000000 13 C 2.634105 1.316131 0.000000 14 H 3.073424 1.076924 2.072580 0.000000 15 H 3.704818 2.091899 1.073380 2.416189 0.000000 16 H 2.445740 2.092521 1.074646 3.042209 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956243 0.218949 -0.146530 2 6 0 1.870200 -0.454176 0.169087 3 1 0 3.872959 -0.274552 -0.407748 4 1 0 2.974881 1.293409 -0.153823 5 1 0 1.890260 -1.530906 0.165356 6 6 0 0.543872 0.169748 0.527397 7 1 0 0.210047 -0.197587 1.492832 8 1 0 0.649511 1.246742 0.602559 9 6 0 -0.543872 -0.169748 -0.527397 10 1 0 -0.210047 0.197587 -1.492832 11 1 0 -0.649511 -1.246742 -0.602559 12 6 0 -1.870200 0.454176 -0.169087 13 6 0 -2.956243 -0.218949 0.146530 14 1 0 -1.890260 1.530906 -0.165356 15 1 0 -3.872959 0.274552 0.407748 16 1 0 -2.974881 -1.293409 0.153823 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053290 1.3639168 1.3466842 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0977079897 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\react_anti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004163 0.000056 -0.000067 Ang= -0.48 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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) = -231.692535279 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024051 0.000011867 0.000002796 2 6 0.000025075 -0.000011551 -0.000003091 3 1 0.000003325 -0.000000801 -0.000006737 4 1 -0.000004838 -0.000003939 -0.000001975 5 1 -0.000000721 0.000004796 0.000009086 6 6 -0.000068861 0.000010334 0.000040253 7 1 0.000001424 -0.000003222 -0.000001254 8 1 0.000019502 -0.000003569 -0.000001523 9 6 0.000068861 -0.000010335 -0.000040254 10 1 -0.000001425 0.000003222 0.000001254 11 1 -0.000019501 0.000003568 0.000001523 12 6 -0.000025076 0.000011551 0.000003093 13 6 0.000024056 -0.000011864 -0.000002803 14 1 0.000000720 -0.000004796 -0.000009085 15 1 -0.000003326 0.000000800 0.000006739 16 1 0.000004836 0.000003938 0.000001978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068861 RMS 0.000018911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059774 RMS 0.000010275 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -8.12D-07 DEPred=-8.08D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.07D-02 DXMaxT set to 1.54D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00237 0.00237 0.01260 0.01707 Eigenvalues --- 0.02681 0.02681 0.02716 0.03905 0.04090 Eigenvalues --- 0.04490 0.05156 0.05370 0.08706 0.08961 Eigenvalues --- 0.12621 0.12755 0.15307 0.15970 0.15998 Eigenvalues --- 0.16000 0.16000 0.16138 0.20624 0.21955 Eigenvalues --- 0.22000 0.23418 0.26826 0.28519 0.30074 Eigenvalues --- 0.36641 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37263 0.37555 Eigenvalues --- 0.53930 0.61288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.52202570D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99729 0.00087 0.00207 0.00117 -0.00141 Iteration 1 RMS(Cart)= 0.00017137 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R2 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R3 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R4 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R5 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R6 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R7 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R8 2.93427 0.00006 0.00001 0.00023 0.00024 2.93451 R9 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R10 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R11 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R12 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R13 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R14 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R15 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 A1 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A2 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A3 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 A4 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A5 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A6 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A7 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A8 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A9 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A10 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A11 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A12 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A13 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A14 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A15 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A16 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A17 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A18 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A19 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A20 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A21 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A22 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A23 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A24 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 D1 -0.00331 0.00001 0.00001 0.00028 0.00028 -0.00303 D2 -3.12603 0.00001 0.00002 0.00013 0.00015 -3.12588 D3 -3.14141 0.00000 0.00003 0.00013 0.00015 -3.14126 D4 0.01906 0.00000 0.00004 -0.00002 0.00002 0.01908 D5 -2.18560 0.00000 -0.00025 -0.00002 -0.00027 -2.18587 D6 -0.11820 0.00001 -0.00023 0.00006 -0.00017 -0.11836 D7 2.00135 0.00000 -0.00024 -0.00001 -0.00025 2.00110 D8 0.97417 0.00000 -0.00023 -0.00017 -0.00040 0.97377 D9 3.04157 0.00000 -0.00021 -0.00008 -0.00029 3.04128 D10 -1.12207 0.00000 -0.00022 -0.00016 -0.00038 -1.12245 D11 -1.02865 0.00000 0.00000 0.00003 0.00003 -1.02863 D12 1.01648 -0.00001 0.00001 -0.00009 -0.00008 1.01639 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.09646 -0.00001 0.00001 -0.00012 -0.00011 -1.09657 D16 1.02865 0.00000 0.00000 -0.00003 -0.00003 1.02863 D17 1.09646 0.00001 -0.00001 0.00012 0.00011 1.09657 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.01648 0.00001 -0.00001 0.00009 0.00008 -1.01639 D20 -2.00135 0.00000 0.00024 0.00001 0.00025 -2.00110 D21 1.12207 0.00000 0.00022 0.00016 0.00038 1.12245 D22 2.18560 0.00000 0.00025 0.00002 0.00027 2.18587 D23 -0.97417 0.00000 0.00023 0.00017 0.00040 -0.97377 D24 0.11820 -0.00001 0.00023 -0.00006 0.00017 0.11836 D25 -3.04157 0.00000 0.00021 0.00008 0.00029 -3.04128 D26 3.12603 -0.00001 -0.00002 -0.00013 -0.00015 3.12588 D27 -0.01906 0.00000 -0.00004 0.00002 -0.00002 -0.01908 D28 0.00331 -0.00001 -0.00001 -0.00028 -0.00028 0.00303 D29 3.14141 0.00000 -0.00003 -0.00013 -0.00015 3.14126 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000493 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-2.036977D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0746 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0856 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0848 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5528 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0856 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0848 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8675 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8227 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.3095 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.6797 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.8058 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.5065 -DE/DX = 0.0 ! ! A7 A(2,6,7) 109.9726 -DE/DX = 0.0 ! ! A8 A(2,6,8) 109.9612 -DE/DX = 0.0 ! ! A9 A(2,6,9) 111.3488 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.715 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3445 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.4122 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3445 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.4122 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3488 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.715 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9726 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9612 -DE/DX = 0.0 ! ! A19 A(9,12,13) 124.8058 -DE/DX = 0.0 ! ! A20 A(9,12,14) 115.5065 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6797 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8675 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8227 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -0.1899 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -179.1081 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -179.9897 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 1.0921 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) -125.2257 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -6.7722 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) 114.6688 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) 55.8156 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) 174.2692 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) -64.2899 -DE/DX = 0.0 ! ! D11 D(2,6,9,10) -58.9374 -DE/DX = 0.0 ! ! D12 D(2,6,9,11) 58.2398 -DE/DX = 0.0 ! ! D13 D(2,6,9,12) -180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -62.8228 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.9374 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 62.8228 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.2398 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -114.6688 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 64.2899 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 125.2257 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -55.8156 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 6.7722 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -174.2692 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) 179.1081 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) -1.0921 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.1899 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.9897 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.994400 0.996227 -0.219408 2 6 0 -1.817738 0.953566 0.368681 3 1 0 -3.598049 1.883772 -0.215486 4 1 0 -3.405228 0.143020 -0.727465 5 1 0 -1.439220 1.829311 0.868238 6 6 0 -0.907510 -0.249737 0.387715 7 1 0 -0.651126 -0.504574 1.411319 8 1 0 -1.414080 -1.104197 -0.048186 9 6 0 0.407265 0.023647 -0.391813 10 1 0 0.150881 0.278485 -1.415417 11 1 0 0.913834 0.878108 0.044088 12 6 0 1.317493 -1.179655 -0.372779 13 6 0 2.494154 -1.222316 0.215310 14 1 0 0.938974 -2.055401 -0.872336 15 1 0 3.097804 -2.109862 0.211388 16 1 0 2.904983 -0.369109 0.723367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316131 0.000000 3 H 1.073380 2.091899 0.000000 4 H 1.074646 2.092521 1.824698 0.000000 5 H 2.072580 1.076924 2.416189 3.042209 0.000000 6 C 2.505221 1.508912 3.486361 2.763418 2.199104 7 H 3.225306 2.138749 4.127353 3.546667 2.522508 8 H 2.634105 2.138014 3.704818 2.445740 3.073424 9 C 3.542168 2.528584 4.419694 3.829101 2.873614 10 H 3.440695 2.741204 4.251030 3.624575 3.185681 11 H 3.918887 2.751825 4.629885 4.448589 2.668497 12 C 4.832225 3.863944 5.794125 4.917252 4.265380 13 C 5.935919 4.832225 6.851884 6.128269 5.020973 14 H 5.020973 4.265380 6.044263 4.870948 4.876104 15 H 6.851884 5.794125 7.808059 6.945959 6.044263 16 H 6.128269 4.917252 6.945959 6.495071 4.870948 6 7 8 9 10 6 C 0.000000 7 H 1.085559 0.000000 8 H 1.084769 1.752655 0.000000 9 C 1.552751 2.156500 2.169656 0.000000 10 H 2.156500 3.040860 2.496043 1.085559 0.000000 11 H 2.169656 2.496043 3.058959 1.084769 1.752655 12 C 2.528584 2.741204 2.751825 1.508912 2.138749 13 C 3.542168 3.440695 3.918887 2.505221 3.225306 14 H 2.873614 3.185681 2.668497 2.199104 2.522508 15 H 4.419694 4.251030 4.629885 3.486361 4.127353 16 H 3.829101 3.624575 4.448589 2.763418 3.546667 11 12 13 14 15 11 H 0.000000 12 C 2.138014 0.000000 13 C 2.634105 1.316131 0.000000 14 H 3.073424 1.076924 2.072580 0.000000 15 H 3.704818 2.091899 1.073380 2.416189 0.000000 16 H 2.445740 2.092521 1.074646 3.042209 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956243 0.218949 -0.146530 2 6 0 1.870200 -0.454176 0.169087 3 1 0 3.872959 -0.274552 -0.407748 4 1 0 2.974881 1.293409 -0.153823 5 1 0 1.890260 -1.530906 0.165356 6 6 0 0.543872 0.169748 0.527397 7 1 0 0.210047 -0.197587 1.492832 8 1 0 0.649511 1.246742 0.602559 9 6 0 -0.543872 -0.169748 -0.527397 10 1 0 -0.210047 0.197587 -1.492832 11 1 0 -0.649511 -1.246742 -0.602559 12 6 0 -1.870200 0.454176 -0.169087 13 6 0 -2.956243 -0.218949 0.146530 14 1 0 -1.890260 1.530906 -0.165356 15 1 0 -3.872959 0.274552 0.407748 16 1 0 -2.974881 -1.293409 0.153823 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053290 1.3639168 1.3466842 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17276 -11.17254 -11.16817 -11.16796 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09911 -1.05403 -0.97644 -0.86629 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52799 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35298 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33427 0.34211 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43789 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85537 0.90360 0.92874 Alpha virt. eigenvalues -- 0.94064 0.98691 0.99996 1.01564 1.01846 Alpha virt. eigenvalues -- 1.09459 1.10512 1.11894 1.12370 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21504 1.27300 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39600 1.42240 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62115 1.66277 1.72142 Alpha virt. eigenvalues -- 1.76263 1.81102 1.98571 2.16367 2.22784 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195556 0.544571 0.396010 0.399805 -0.040980 -0.080102 2 C 0.544571 5.268853 -0.051141 -0.054808 0.398238 0.273842 3 H 0.396010 -0.051141 0.466151 -0.021668 -0.002115 0.002628 4 H 0.399805 -0.054808 -0.021668 0.469531 0.002310 -0.001951 5 H -0.040980 0.398238 -0.002115 0.002310 0.459301 -0.040147 6 C -0.080102 0.273842 0.002628 -0.001951 -0.040147 5.462989 7 H 0.000950 -0.045509 -0.000059 0.000058 -0.000553 0.382656 8 H 0.001785 -0.049643 0.000055 0.002263 0.002211 0.391661 9 C 0.000763 -0.082180 -0.000070 0.000056 -0.000137 0.234554 10 H 0.000918 0.000959 -0.000010 0.000062 0.000209 -0.049134 11 H 0.000182 -0.000107 0.000000 0.000003 0.001403 -0.043498 12 C -0.000055 0.004460 0.000001 -0.000001 -0.000032 -0.082180 13 C 0.000000 -0.000055 0.000000 0.000000 0.000002 0.000763 14 H 0.000002 -0.000032 0.000000 0.000000 0.000000 -0.000137 15 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000070 16 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000056 7 8 9 10 11 12 1 C 0.000950 0.001785 0.000763 0.000918 0.000182 -0.000055 2 C -0.045509 -0.049643 -0.082180 0.000959 -0.000107 0.004460 3 H -0.000059 0.000055 -0.000070 -0.000010 0.000000 0.000001 4 H 0.000058 0.002263 0.000056 0.000062 0.000003 -0.000001 5 H -0.000553 0.002211 -0.000137 0.000209 0.001403 -0.000032 6 C 0.382656 0.391661 0.234554 -0.049134 -0.043498 -0.082180 7 H 0.500985 -0.022574 -0.049134 0.003368 -0.001045 0.000959 8 H -0.022574 0.499274 -0.043498 -0.001045 0.002813 -0.000107 9 C -0.049134 -0.043498 5.462989 0.382656 0.391661 0.273842 10 H 0.003368 -0.001045 0.382656 0.500985 -0.022574 -0.045509 11 H -0.001045 0.002813 0.391661 -0.022574 0.499274 -0.049643 12 C 0.000959 -0.000107 0.273842 -0.045509 -0.049643 5.268853 13 C 0.000918 0.000182 -0.080102 0.000950 0.001785 0.544571 14 H 0.000209 0.001403 -0.040147 -0.000553 0.002211 0.398238 15 H -0.000010 0.000000 0.002628 -0.000059 0.000055 -0.051141 16 H 0.000062 0.000003 -0.001951 0.000058 0.002263 -0.054808 13 14 15 16 1 C 0.000000 0.000002 0.000000 0.000000 2 C -0.000055 -0.000032 0.000001 -0.000001 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000002 0.000000 0.000000 0.000000 6 C 0.000763 -0.000137 -0.000070 0.000056 7 H 0.000918 0.000209 -0.000010 0.000062 8 H 0.000182 0.001403 0.000000 0.000003 9 C -0.080102 -0.040147 0.002628 -0.001951 10 H 0.000950 -0.000553 -0.000059 0.000058 11 H 0.001785 0.002211 0.000055 0.002263 12 C 0.544571 0.398238 -0.051141 -0.054808 13 C 5.195556 -0.040980 0.396010 0.399805 14 H -0.040980 0.459301 -0.002115 0.002310 15 H 0.396010 -0.002115 0.466151 -0.021668 16 H 0.399805 0.002310 -0.021668 0.469531 Mulliken charges: 1 1 C -0.419405 2 C -0.207448 3 H 0.210218 4 H 0.204339 5 H 0.220290 6 C -0.451931 7 H 0.228721 8 H 0.215216 9 C -0.451931 10 H 0.228721 11 H 0.215216 12 C -0.207448 13 C -0.419405 14 H 0.220290 15 H 0.210218 16 H 0.204339 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004848 2 C 0.012842 6 C -0.007994 9 C -0.007994 12 C 0.012842 13 C -0.004848 Electronic spatial extent (au): = 910.2375 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= -38.8996 YY= -36.1946 ZZ= -42.0928 XY= 0.0380 XZ= -1.6270 YZ= -0.2382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1627 YY= 2.8677 ZZ= -3.0305 XY= 0.0380 XZ= -1.6270 YZ= -0.2382 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= -1018.0950 YYYY= -93.2289 ZZZZ= -87.8182 XXXY= -3.9001 XXXZ= -36.2173 YYYX= 1.7141 YYYZ= -0.1251 ZZZX= -1.0228 ZZZY= -1.3287 XXYY= -183.1996 XXZZ= -217.8857 YYZZ= -33.4076 XXYZ= 1.2368 YYXZ= -0.6187 ZZXY= 0.2038 N-N= 2.130977079897D+02 E-N=-9.643706278501D+02 KE= 2.312831655446D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RHF|3-21G|C6H10|STH13|07-Dec-2015| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,-2.9943997358,0.9962267104,-0.2194081285|C,-1.817738 1595,0.9535657625,0.3686807962|H,-3.5980493694,1.883772349,-0.21548616 7|H,-3.4052283735,0.1430195349,-0.7274645728|H,-1.4392197475,1.8293113 519,0.8682383204|C,-0.9075101961,-0.2497366721,0.3877153466|H,-0.65112 64435,-0.504573829,1.4113187038|H,-1.4140796482,-1.1041969119,-0.04818 57615|C,0.4072645845,0.023647472,-0.391813257|H,0.1508808304,0.2784846 391,-1.4154166107|H,0.9138340408,0.8781077072,0.0440878554|C,1.3174925 384,-1.1796549698,-0.3727787274|C,2.4941541272,-1.2223159256,0.2153101 7|H,0.9389741096,-2.0554005571,-0.8723362427|H,3.097803771,-2.10986155 71,0.2113881645|H,2.9049828115,-0.3691087343,0.7233665506||Version=EM6 4W-G09RevD.01|State=1-A|HF=-231.6925353|RMSD=3.305e-009|RMSF=1.891e-00 5|Dipole=0.,0.,0.|Quadrupole=-0.1143182,1.2756277,-1.1613095,-0.010702 9,1.7715204,1.2964904|PG=C01 [X(C6H10)]||@ THE PROGRESS OF RIVERS TO THE SEA IS NOT AS RAPID AS THAT OF MAN TO ERROR. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 11:16:50 2015.