Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1016. 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 10-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\react anti linkage.ch k Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.67373 -0.67523 -1.28591 C -1.13723 -0.7048 -1.18639 H -2.97749 -1.07032 -2.23276 H -3.01779 0.33372 -1.19347 C -0.5331 0.14915 -2.31661 H -0.83348 -0.30971 -0.23954 H -0.79318 -1.71375 -1.27882 C 0.68088 -0.16661 -2.82955 H -1.07185 0.99178 -2.6969 H 1.10064 0.42672 -3.61484 H 1.21963 -1.00924 -2.44926 C -4.49185 -1.21342 0.35726 C -3.27786 -1.52918 -0.15568 H -4.9116 -1.80675 1.14254 H -5.0306 -0.37079 -0.02304 H -2.73912 -2.37181 0.22461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,13) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.54 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(2,7) 1.07 estimate D2E/DX2 ! ! R8 R(5,8) 1.3552 estimate D2E/DX2 ! ! R9 R(5,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(12,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,13) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,13) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,2,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,2,7) 109.4712 estimate D2E/DX2 ! ! A13 A(2,5,8) 120.0 estimate D2E/DX2 ! ! A14 A(2,5,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,5,9) 120.0 estimate D2E/DX2 ! ! A16 A(5,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(5,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A20 A(13,12,15) 120.0 estimate D2E/DX2 ! ! A21 A(14,12,15) 120.0 estimate D2E/DX2 ! ! A22 A(1,13,12) 120.0 estimate D2E/DX2 ! ! A23 A(1,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(12,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 60.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -180.0 estimate D2E/DX2 ! ! D3 D(3,1,2,7) -60.0 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -60.0 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 60.0 estimate D2E/DX2 ! ! D6 D(4,1,2,7) 180.0 estimate D2E/DX2 ! ! D7 D(13,1,2,5) 180.0 estimate D2E/DX2 ! ! D8 D(13,1,2,6) -60.0 estimate D2E/DX2 ! ! D9 D(13,1,2,7) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,13,12) 150.0 estimate D2E/DX2 ! ! D11 D(2,1,13,16) -30.0 estimate D2E/DX2 ! ! D12 D(3,1,13,12) -90.0 estimate D2E/DX2 ! ! D13 D(3,1,13,16) 90.0 estimate D2E/DX2 ! ! D14 D(4,1,13,12) 30.0 estimate D2E/DX2 ! ! D15 D(4,1,13,16) -150.0 estimate D2E/DX2 ! ! D16 D(1,2,5,8) -150.0 estimate D2E/DX2 ! ! D17 D(1,2,5,9) 30.0 estimate D2E/DX2 ! ! D18 D(6,2,5,8) 90.0 estimate D2E/DX2 ! ! D19 D(6,2,5,9) -90.0 estimate D2E/DX2 ! ! D20 D(7,2,5,8) -30.0 estimate D2E/DX2 ! ! D21 D(7,2,5,9) 150.0 estimate D2E/DX2 ! ! D22 D(2,5,8,10) -180.0 estimate D2E/DX2 ! ! D23 D(2,5,8,11) 0.0001 estimate D2E/DX2 ! ! D24 D(9,5,8,10) 0.0 estimate D2E/DX2 ! ! D25 D(9,5,8,11) -179.9999 estimate D2E/DX2 ! ! D26 D(14,12,13,1) -179.9998 estimate D2E/DX2 ! ! D27 D(14,12,13,16) 0.0002 estimate D2E/DX2 ! ! D28 D(15,12,13,1) 0.0002 estimate D2E/DX2 ! ! D29 D(15,12,13,16) -179.9998 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 -2.673731 -0.675234 -1.285906 2 6 0 -1.137234 -0.704795 -1.186393 3 1 0 -2.977488 -1.070320 -2.232763 4 1 0 -3.017786 0.333717 -1.193474 5 6 0 -0.533101 0.149151 -2.316614 6 1 0 -0.833478 -0.309709 -0.239535 7 1 0 -0.793179 -1.713746 -1.278825 8 6 0 0.680882 -0.166606 -2.829554 9 1 0 -1.071849 0.991784 -2.696904 10 1 0 1.100637 0.426720 -3.614837 11 1 0 1.219629 -1.009240 -2.449265 12 6 0 -4.491848 -1.213423 0.357256 13 6 0 -3.277864 -1.529180 -0.155685 14 1 0 -4.911602 -1.806748 1.142541 15 1 0 -5.030597 -0.370791 -0.023036 16 1 0 -2.739117 -2.371813 0.224606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.148263 0.000000 4 H 1.070000 2.148263 1.747303 0.000000 5 C 2.514809 1.540000 2.732978 2.732978 0.000000 6 H 2.148263 1.070000 3.024610 2.468846 2.148263 7 H 2.148263 1.070000 2.468846 3.024610 2.148263 8 C 3.727598 2.509019 3.815302 4.075197 1.355200 9 H 2.708485 2.272510 2.845902 2.545589 1.070000 10 H 4.569911 3.490808 4.558768 4.778395 2.105120 11 H 4.077159 2.691159 4.203141 4.619116 2.105120 12 C 2.509019 3.727598 3.003658 2.640315 4.967682 13 C 1.540000 2.514809 2.148263 2.148263 3.875582 14 H 3.490808 4.569910 3.959267 3.691218 5.912914 15 H 2.691159 4.077159 3.096367 2.432625 5.075264 16 H 2.272510 2.708485 2.790944 3.067328 4.204707 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 C 3.003658 2.640315 0.000000 9 H 2.790944 3.067328 2.105120 0.000000 10 H 3.959267 3.691219 1.070000 2.425200 0.000000 11 H 3.096368 2.432624 1.070000 3.052261 1.853294 12 C 3.815302 4.075197 6.165121 5.087949 7.052906 13 C 2.732978 2.732978 4.967682 4.204707 5.912915 14 H 4.558767 4.778395 7.052906 6.108749 7.985489 15 H 4.203143 4.619117 6.367042 4.967682 7.150461 16 H 2.845902 2.545589 5.087949 4.756972 6.108750 11 12 13 14 15 11 H 0.000000 12 C 6.367042 0.000000 13 C 5.075263 1.355200 0.000000 14 H 7.150460 1.070000 2.105120 0.000000 15 H 6.734948 1.070000 2.105120 1.853294 0.000000 16 H 4.967681 2.105120 1.070000 2.425200 3.052261 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604112 0.413094 0.239379 2 6 0 -0.604112 -0.413094 -0.239379 3 1 0 0.453883 0.707971 1.256914 4 1 0 0.705598 1.284486 -0.373219 5 6 0 -1.882488 0.439272 -0.135328 6 1 0 -0.453883 -0.707971 -1.256915 7 1 0 -0.705598 -1.284486 0.373219 8 6 0 -3.077006 -0.156562 0.098496 9 1 0 -1.827576 1.501943 -0.247649 10 1 0 -3.965228 0.435667 0.170791 11 1 0 -3.131918 -1.219232 0.210819 12 6 0 3.077006 0.156562 -0.098496 13 6 0 1.882488 -0.439272 0.135328 14 1 0 3.965228 -0.435667 -0.170794 15 1 0 3.131918 1.219233 -0.210815 16 1 0 1.827576 -1.501943 0.247649 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753037 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 210.9458804442 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.680294538 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 5.451121 0.235494 0.382889 0.392744 -0.079870 -0.046820 2 C 0.235494 5.451121 -0.046820 -0.044334 0.277539 0.382889 3 H 0.382889 -0.046820 0.492632 -0.022753 0.000297 0.003303 4 H 0.392744 -0.044334 -0.022753 0.490198 -0.001007 -0.001510 5 C -0.079870 0.277539 0.000297 -0.001007 5.278820 -0.045504 6 H -0.046820 0.382889 0.003303 -0.001510 -0.045504 0.492632 7 H -0.044334 0.392744 -0.001510 0.003005 -0.045351 -0.022753 8 C 0.002974 -0.085311 0.000133 0.000064 0.540405 -0.001327 9 H -0.002282 -0.032422 0.000477 0.001669 0.398196 0.001060 10 H -0.000074 0.002666 -0.000003 0.000001 -0.051049 -0.000059 11 H 0.000020 -0.001583 0.000007 0.000001 -0.054113 0.000271 12 C -0.085311 0.002974 -0.001327 -0.000133 -0.000074 0.000133 13 C 0.277539 -0.079870 -0.045504 -0.045351 0.004563 0.000297 14 H 0.002666 -0.000074 -0.000059 0.000062 0.000000 -0.000003 15 H -0.001583 0.000020 0.000271 0.001584 0.000000 0.000007 16 H -0.032422 -0.002282 0.001060 0.001724 0.000020 0.000477 7 8 9 10 11 12 1 C -0.044334 0.002974 -0.002282 -0.000074 0.000020 -0.085311 2 C 0.392744 -0.085311 -0.032422 0.002666 -0.001583 0.002974 3 H -0.001510 0.000133 0.000477 -0.000003 0.000007 -0.001327 4 H 0.003005 0.000064 0.001669 0.000001 0.000001 -0.000133 5 C -0.045351 0.540405 0.398196 -0.051049 -0.054113 -0.000074 6 H -0.022753 -0.001327 0.001060 -0.000059 0.000271 0.000133 7 H 0.490198 -0.000133 0.001724 0.000062 0.001584 0.000064 8 C -0.000133 5.213514 -0.038773 0.393662 0.400332 0.000000 9 H 0.001724 -0.038773 0.446657 -0.001300 0.001977 0.000000 10 H 0.000062 0.393662 -0.001300 0.465117 -0.018968 0.000000 11 H 0.001584 0.400332 0.001977 -0.018968 0.463262 0.000000 12 C 0.000064 0.000000 0.000000 0.000000 0.000000 5.213514 13 C -0.001007 -0.000074 0.000020 0.000000 0.000000 0.540405 14 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.393662 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.400332 16 H 0.001669 0.000000 0.000001 0.000000 0.000000 -0.038773 13 14 15 16 1 C 0.277539 0.002666 -0.001583 -0.032422 2 C -0.079870 -0.000074 0.000020 -0.002282 3 H -0.045504 -0.000059 0.000271 0.001060 4 H -0.045351 0.000062 0.001584 0.001724 5 C 0.004563 0.000000 0.000000 0.000020 6 H 0.000297 -0.000003 0.000007 0.000477 7 H -0.001007 0.000001 0.000001 0.001669 8 C -0.000074 0.000000 0.000000 0.000000 9 H 0.000020 0.000000 0.000000 0.000001 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.540405 0.393662 0.400332 -0.038773 13 C 5.278820 -0.051049 -0.054113 0.398196 14 H -0.051049 0.465117 -0.018968 -0.001300 15 H -0.054113 -0.018968 0.463262 0.001977 16 H 0.398196 -0.001300 0.001977 0.446657 Mulliken charges: 1 1 C -0.452752 2 C -0.452752 3 H 0.236906 4 H 0.224036 5 C -0.222873 6 H 0.236906 7 H 0.224036 8 C -0.425466 9 H 0.222995 10 H 0.209944 11 H 0.207209 12 C -0.425466 13 C -0.222873 14 H 0.209944 15 H 0.207209 16 H 0.222995 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008190 2 C 0.008191 5 C 0.000122 8 C -0.008312 12 C -0.008312 13 C 0.000122 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= 0.0000 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= -18.9092 YYYX= 0.5440 YYYZ= -3.7502 ZZZX= 0.2718 ZZZY= 1.0095 XXYY= -193.3240 XXZZ= -231.2060 YYZZ= -29.9209 XXYZ= -3.6347 YYXZ= -1.0083 ZZXY= 1.4116 N-N= 2.109458804442D+02 E-N=-9.599511012450D+02 KE= 2.311246842287D+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 0.009363189 -0.024462878 0.026534775 2 6 -0.009363267 0.024462789 -0.026534876 3 1 -0.002514414 -0.002966006 -0.010307699 4 1 -0.005129185 0.007964252 -0.000248913 5 6 0.052644445 -0.030766605 -0.005285882 6 1 0.002514431 0.002966019 0.010307672 7 1 0.005129187 -0.007964258 0.000248922 8 6 -0.049040143 0.018719363 0.014547127 9 1 -0.003906452 0.002146884 0.002239945 10 1 0.005387235 -0.001769390 -0.001384223 11 1 0.004387390 -0.001080895 -0.002677198 12 6 0.049040127 -0.018719389 -0.014547160 13 6 -0.052644454 0.030766608 0.005285899 14 1 -0.005387305 0.001769297 0.001384121 15 1 -0.004387305 0.001080999 0.002677326 16 1 0.003906522 -0.002146788 -0.002239836 ------------------------------------------------------------------- Cartesian Forces: Max 0.052644454 RMS 0.018709220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042840189 RMS 0.009138563 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=-1.52786253D-02 EMin= 2.36824086D-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)= 0.00000094 RMS(Int)= 0.00011743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00705 0.00000 0.02348 0.02348 2.93366 R2 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R3 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R4 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 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 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R9 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R10 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R11 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R12 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R13 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R14 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R15 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 A1 1.91063 -0.00350 0.00000 -0.01233 -0.01261 1.89803 A2 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A3 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A4 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A5 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A6 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A7 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A8 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A9 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A10 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A11 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A12 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A13 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A14 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A15 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A16 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A17 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A18 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A19 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A20 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A21 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A22 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A23 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A24 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 D1 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 D4 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D5 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -1.04720 0.00182 0.00000 0.02154 0.02143 -1.02577 D9 1.04720 -0.00061 0.00000 -0.00894 -0.00909 1.03810 D10 2.61799 -0.00039 0.00000 -0.03991 -0.04011 2.57788 D11 -0.52360 -0.00054 0.00000 -0.04518 -0.04534 -0.56894 D12 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D13 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54206 D14 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 D15 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D16 -2.61799 0.00039 0.00000 0.03991 0.04011 -2.57788 D17 0.52360 0.00054 0.00000 0.04518 0.04534 0.56894 D18 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D19 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54206 D20 -0.52360 0.00255 0.00000 0.05915 0.05902 -0.46458 D21 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D22 -3.14159 0.00041 0.00000 0.01074 0.01078 -3.13082 D23 0.00000 0.00053 0.00000 0.01353 0.01357 0.01357 D24 0.00000 0.00027 0.00000 0.00546 0.00542 0.00543 D25 -3.14159 0.00039 0.00000 0.00826 0.00822 -3.13337 D26 -3.14159 -0.00041 0.00000 -0.01074 -0.01078 3.13082 D27 0.00000 -0.00027 0.00000 -0.00547 -0.00543 -0.00542 D28 0.00000 -0.00053 0.00000 -0.01354 -0.01357 -0.01357 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 0.115221 0.001800 NO RMS Displacement 0.039601 0.001200 NO Predicted change in Energy=-8.207753D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.680425 -0.694530 -1.280308 2 6 0 -1.130541 -0.685499 -1.191991 3 1 0 -2.972675 -1.110405 -2.238795 4 1 0 -3.048703 0.321649 -1.221099 5 6 0 -0.483913 0.125289 -2.309364 6 1 0 -0.838291 -0.269624 -0.233504 7 1 0 -0.762263 -1.701678 -1.251200 8 6 0 0.683248 -0.161653 -2.841192 9 1 0 -1.028992 0.979614 -2.664740 10 1 0 1.105251 0.443400 -3.620300 11 1 0 1.245329 -1.013476 -2.510234 12 6 0 -4.494213 -1.218376 0.368894 13 6 0 -3.327053 -1.505318 -0.162935 14 1 0 -4.916216 -1.823428 1.148002 15 1 0 -5.056295 -0.366553 0.037936 16 1 0 -2.781973 -2.359644 0.192441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552424 0.000000 3 H 1.084924 2.160972 0.000000 4 H 1.082476 2.166688 1.758484 0.000000 5 C 2.560414 1.524476 2.779542 2.793031 0.000000 6 H 2.160972 1.084924 3.046917 2.492161 2.142600 7 H 2.166689 1.082476 2.492161 3.053288 2.129553 8 C 3.746279 2.506813 3.824759 4.097040 1.314322 9 H 2.728853 2.225288 2.885743 2.568316 1.073907 10 H 4.593668 3.488534 4.577373 4.798575 2.084512 11 H 4.126256 2.736803 4.227840 4.677941 2.080243 12 C 2.506813 3.746279 3.021056 2.643720 5.006097 13 C 1.524476 2.560414 2.142600 2.129553 3.917841 14 H 3.488534 4.593668 3.969402 3.701568 5.949470 15 H 2.736804 4.126256 3.174632 2.467634 5.163177 16 H 2.225288 2.728853 2.740050 3.042790 4.208919 6 7 8 9 10 6 H 0.000000 7 H 1.758484 0.000000 8 C 3.021055 2.643720 0.000000 9 H 2.740050 3.042790 2.065283 0.000000 10 H 3.969401 3.701568 1.072933 2.399087 0.000000 11 H 3.174632 2.467634 1.072879 3.028006 1.836941 12 C 3.824759 4.097040 6.182833 5.103122 7.073130 13 C 2.779542 2.793031 5.006097 4.208919 5.949470 14 H 4.577373 4.798575 7.073130 6.124097 8.008326 15 H 4.227840 4.677941 6.424462 5.033467 7.211336 16 H 2.885743 2.568316 5.103121 4.731497 6.124097 11 12 13 14 15 11 H 0.000000 12 C 6.424462 0.000000 13 C 5.163177 1.314322 0.000000 14 H 7.211335 1.072933 2.084512 0.000000 15 H 6.828041 1.072879 2.080243 1.836941 0.000000 16 H 5.033467 2.065283 1.073907 2.399087 3.028006 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.618239 0.396741 0.250762 2 6 0 -0.618239 -0.396741 -0.250762 3 1 0 0.458293 0.672841 1.287703 4 1 0 0.723619 1.302451 -0.332624 5 6 0 -1.912591 0.400635 -0.137312 6 1 0 -0.458293 -0.672841 -1.287703 7 1 0 -0.723619 -1.302451 0.332624 8 6 0 -3.086559 -0.139233 0.103073 9 1 0 -1.838847 1.463815 -0.269546 10 1 0 -3.974190 0.460309 0.165083 11 1 0 -3.187526 -1.197661 0.246618 12 6 0 3.086559 0.139233 -0.103073 13 6 0 1.912591 -0.400635 0.137312 14 1 0 3.974190 -0.460310 -0.165084 15 1 0 3.187526 1.197661 -0.246617 16 1 0 1.838846 -1.463815 0.269546 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162846 1.2881836 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 211.2487314191 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\react anti linkage.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.688455770 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 0.002545419 -0.004364653 0.005030782 2 6 -0.002545404 0.004364652 -0.005030770 3 1 0.000086355 0.000306507 -0.001134044 4 1 -0.000592992 0.001555265 -0.002784679 5 6 -0.003866461 -0.003349060 0.004018569 6 1 -0.000086371 -0.000306518 0.001134070 7 1 0.000592988 -0.001555252 0.002784671 8 6 -0.001564590 0.000154499 -0.000663708 9 1 -0.001668133 0.002026275 0.001383721 10 1 0.001882986 -0.001090176 0.000156368 11 1 0.002776276 -0.000503283 -0.001702397 12 6 0.001564595 -0.000154485 0.000663709 13 6 0.003866450 0.003349036 -0.004018613 14 1 -0.001882995 0.001090163 -0.000156384 15 1 -0.002776269 0.000503292 0.001702409 16 1 0.001668146 -0.002026262 -0.001383705 ------------------------------------------------------------------- Cartesian Forces: Max 0.005030782 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 0.004843776 RMS 0.001850571 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=-2.53124791D-03 EMin= 2.34634045D-03 Quartic linear search produced a step of 0.05130. Iteration 1 RMS(Cart)= 0.08693800 RMS(Int)= 0.00282821 Iteration 2 RMS(Cart)= 0.00384258 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 2.93366 -0.00435 0.00120 -0.01500 -0.01380 2.91986 R2 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R3 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R4 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 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 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R9 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R10 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R11 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R12 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R13 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R14 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R15 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 A1 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A2 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A3 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A4 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A5 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A6 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A7 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A8 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A9 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A10 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A11 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A12 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A13 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A14 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A15 2.08347 0.00063 -0.00056 0.00558 0.00499 2.08847 A16 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A17 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A18 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 A19 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A20 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A21 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 A22 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A23 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A24 2.08347 0.00063 -0.00056 0.00559 0.00499 2.08847 D1 1.02577 0.00018 -0.00110 0.00281 0.00171 1.02748 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -1.07772 -0.00087 -0.00157 -0.01662 -0.01818 -1.09590 D4 -1.03810 0.00105 0.00047 0.01943 0.01989 -1.01821 D5 1.07772 0.00087 0.00157 0.01662 0.01818 1.09590 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -1.02577 -0.00018 0.00110 -0.00281 -0.00171 -1.02748 D9 1.03810 -0.00105 -0.00047 -0.01943 -0.01989 1.01821 D10 2.57788 -0.00069 -0.00206 -0.14610 -0.14821 2.42967 D11 -0.56894 -0.00090 -0.00233 -0.16081 -0.16310 -0.73204 D12 -1.59430 -0.00087 -0.00121 -0.15104 -0.15230 -1.74661 D13 1.54206 -0.00108 -0.00147 -0.16575 -0.16719 1.37487 D14 0.46458 -0.00049 -0.00303 -0.15320 -0.15625 0.30833 D15 -2.68223 -0.00071 -0.00330 -0.16791 -0.17114 -2.85337 D16 -2.57788 0.00069 0.00206 0.14610 0.14821 -2.42967 D17 0.56894 0.00090 0.00233 0.16081 0.16310 0.73204 D18 1.59430 0.00087 0.00121 0.15104 0.15230 1.74661 D19 -1.54206 0.00108 0.00147 0.16575 0.16719 -1.37487 D20 -0.46458 0.00049 0.00303 0.15320 0.15625 -0.30833 D21 2.68223 0.00071 0.00330 0.16791 0.17114 2.85337 D22 -3.13082 0.00041 0.00055 0.01804 0.01865 -3.11217 D23 0.01357 0.00028 0.00070 0.01346 0.01422 0.02779 D24 0.00543 0.00018 0.00028 0.00290 0.00312 0.00855 D25 -3.13337 0.00006 0.00042 -0.00167 -0.00131 -3.13468 D26 3.13082 -0.00041 -0.00055 -0.01804 -0.01865 3.11217 D27 -0.00542 -0.00018 -0.00028 -0.00290 -0.00312 -0.00855 D28 -0.01357 -0.00028 -0.00070 -0.01346 -0.01422 -0.02779 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 0.226314 0.001800 NO RMS Displacement 0.087193 0.001200 NO Predicted change in Energy=-1.725013D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.672435 -0.730586 -1.319759 2 6 0 -1.138531 -0.649443 -1.152540 3 1 0 -2.894766 -1.197884 -2.276117 4 1 0 -3.084890 0.273489 -1.340859 5 6 0 -0.484012 0.142920 -2.264289 6 1 0 -0.916200 -0.182145 -0.196181 7 1 0 -0.726076 -1.653518 -1.131440 8 6 0 0.645370 -0.183838 -2.853252 9 1 0 -0.997237 1.043288 -2.557863 10 1 0 1.080400 0.428457 -3.619788 11 1 0 1.184614 -1.076858 -2.593493 12 6 0 -4.456335 -1.196191 0.380954 13 6 0 -3.326953 -1.522949 -0.208010 14 1 0 -4.891366 -1.808486 1.147490 15 1 0 -4.995579 -0.303171 0.121195 16 1 0 -2.813728 -2.423317 0.085565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545124 0.000000 3 H 1.087391 2.155824 0.000000 4 H 1.085693 2.162310 1.753794 0.000000 5 C 2.538571 1.514008 2.758555 2.763030 0.000000 6 H 2.155824 1.087391 3.045091 2.494214 2.137644 7 H 2.162310 1.085693 2.494214 3.053067 2.137552 8 C 3.695723 2.508289 3.727457 4.051089 1.314973 9 H 2.736022 2.204595 2.950059 2.536136 1.077149 10 H 4.551625 3.488960 4.500265 4.750493 2.089569 11 H 4.076657 2.766953 4.093497 4.649859 2.092976 12 C 2.508289 3.695723 3.081968 2.646783 4.956801 13 C 1.514008 2.538571 2.137644 2.137552 3.884033 14 H 3.488960 4.551625 4.010029 3.713469 5.905335 15 H 2.766953 4.076657 3.310745 2.474040 5.122867 16 H 2.204595 2.736022 2.661916 3.062838 4.187476 6 7 8 9 10 6 H 0.000000 7 H 1.753794 0.000000 8 C 3.081968 2.646783 0.000000 9 H 2.661916 3.062838 2.071534 0.000000 10 H 4.010029 3.713469 1.073188 2.412941 0.000000 11 H 3.310745 2.474040 1.075055 3.042493 1.824860 12 C 3.727457 4.051089 6.124732 5.061351 7.021457 13 C 2.758555 2.763030 4.956801 4.187476 5.905335 14 H 4.500265 4.750492 7.021457 6.084940 7.961963 15 H 4.093496 4.649859 6.378235 4.997704 7.172710 16 H 2.950059 2.536135 5.061351 4.722785 6.084940 11 12 13 14 15 11 H 0.000000 12 C 6.378235 0.000000 13 C 5.122867 1.314973 0.000000 14 H 7.172710 1.073188 2.089569 0.000000 15 H 6.794330 1.075055 2.092976 1.824860 0.000000 16 H 4.997704 2.071534 1.077149 2.412941 3.042493 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.598169 0.369612 0.320051 2 6 0 -0.598169 -0.369612 -0.320051 3 1 0 0.391499 0.517551 1.377322 4 1 0 0.699684 1.349983 -0.135249 5 6 0 -1.893882 0.397624 -0.162899 6 1 0 -0.391499 -0.517551 -1.377322 7 1 0 -0.699684 -1.349983 0.135249 8 6 0 -3.056347 -0.145197 0.125498 9 1 0 -1.827063 1.460702 -0.323060 10 1 0 -3.951279 0.442459 0.199600 11 1 0 -3.163817 -1.200779 0.298532 12 6 0 3.056347 0.145196 -0.125499 13 6 0 1.893882 -0.397624 0.162899 14 1 0 3.951278 -0.442459 -0.199600 15 1 0 3.163817 1.200779 -0.298532 16 1 0 1.827063 -1.460702 0.323060 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5869083 1.3081807 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 211.9260056964 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\react anti linkage.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.690495145 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 -0.001218537 0.000117134 0.000688563 2 6 0.001218548 -0.000117128 -0.000688555 3 1 0.000557325 -0.000125760 0.000430390 4 1 -0.000493592 -0.000670715 -0.000809054 5 6 -0.001461688 0.000194274 0.002305269 6 1 -0.000557328 0.000125760 -0.000430392 7 1 0.000493593 0.000670715 0.000809052 8 6 0.000709178 -0.000950989 -0.001374964 9 1 0.000642678 0.000440921 0.000682451 10 1 -0.000057936 -0.000183299 -0.000376920 11 1 -0.000088467 0.000319268 0.000024089 12 6 -0.000709182 0.000950986 0.001374964 13 6 0.001461695 -0.000194266 -0.002305261 14 1 0.000057941 0.000183305 0.000376928 15 1 0.000088462 -0.000319274 -0.000024097 16 1 -0.000642688 -0.000440929 -0.000682462 ------------------------------------------------------------------- Cartesian Forces: Max 0.002305269 RMS 0.000816020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001459738 RMS 0.000504082 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=-1.38464928D-03 EMin= 1.23155079D-03 Quartic linear search produced a step of 0.86698. Iteration 1 RMS(Cart)= 0.10845454 RMS(Int)= 0.03608768 Iteration 2 RMS(Cart)= 0.04752560 RMS(Int)= 0.00079848 Iteration 3 RMS(Cart)= 0.00110400 RMS(Int)= 0.00003915 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00003915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91986 0.00102 -0.01196 0.01194 -0.00003 2.91984 R2 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R3 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R4 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 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 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R9 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R10 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R11 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R12 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R13 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R14 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R15 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 A1 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A2 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A3 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A4 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A5 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A6 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A7 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A8 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A9 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A10 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A11 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A12 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A13 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A14 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A15 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A16 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A17 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A18 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 A19 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A20 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A21 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 A22 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A23 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A24 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 D1 1.02748 0.00011 0.00148 0.00206 0.00354 1.03102 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -1.09590 -0.00003 -0.01576 0.00536 -0.01040 -1.10630 D4 -1.01821 0.00014 0.01725 -0.00330 0.01394 -1.00427 D5 1.09590 0.00003 0.01577 -0.00536 0.01040 1.10630 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.02748 -0.00011 -0.00148 -0.00206 -0.00354 -1.03102 D9 1.01821 -0.00014 -0.01725 0.00330 -0.01394 1.00427 D10 2.42967 -0.00080 -0.12850 -0.16485 -0.29335 2.13632 D11 -0.73204 -0.00051 -0.14141 -0.12536 -0.26676 -0.99880 D12 -1.74661 -0.00084 -0.13204 -0.16496 -0.29701 -2.04362 D13 1.37487 -0.00055 -0.14495 -0.12547 -0.27042 1.10445 D14 0.30833 -0.00094 -0.13547 -0.16696 -0.30242 0.00591 D15 -2.85337 -0.00066 -0.14838 -0.12747 -0.27583 -3.12920 D16 -2.42967 0.00080 0.12850 0.16485 0.29335 -2.13632 D17 0.73204 0.00051 0.14141 0.12536 0.26676 0.99880 D18 1.74661 0.00084 0.13204 0.16496 0.29701 2.04362 D19 -1.37487 0.00055 0.14495 0.12547 0.27042 -1.10445 D20 -0.30833 0.00094 0.13547 0.16696 0.30242 -0.00591 D21 2.85337 0.00066 0.14838 0.12747 0.27583 3.12920 D22 -3.11217 -0.00048 0.01617 -0.04392 -0.02775 -3.13992 D23 0.02779 -0.00026 0.01233 -0.02984 -0.01750 0.01029 D24 0.00855 -0.00018 0.00271 -0.00281 -0.00011 0.00844 D25 -3.13468 0.00003 -0.00113 0.01128 0.01014 -3.12454 D26 3.11217 0.00048 -0.01617 0.04393 0.02775 3.13992 D27 -0.00855 0.00018 -0.00271 0.00281 0.00011 -0.00844 D28 -0.02779 0.00026 -0.01233 0.02984 0.01750 -0.01029 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 0.350964 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 -2.654922 -0.799981 -1.388104 2 6 0 -1.156044 -0.580048 -1.084194 3 1 0 -2.744538 -1.340917 -2.327756 4 1 0 -3.141860 0.161427 -1.526581 5 6 0 -0.470730 0.197185 -2.176573 6 1 0 -1.066427 -0.039113 -0.144542 7 1 0 -0.669106 -1.541456 -0.945717 8 6 0 0.572287 -0.214656 -2.866083 9 1 0 -0.901882 1.163152 -2.386430 10 1 0 1.020605 0.386124 -3.634775 11 1 0 1.026906 -1.175645 -2.703621 12 6 0 -4.383253 -1.165373 0.393785 13 6 0 -3.340236 -1.577214 -0.295725 14 1 0 -4.831571 -1.766153 1.162476 15 1 0 -4.837872 -0.204384 0.231323 16 1 0 -2.909084 -2.543182 -0.085869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545111 0.000000 3 H 1.087928 2.156080 0.000000 4 H 1.086549 2.165400 1.748365 0.000000 5 C 2.527196 1.505669 2.749331 2.749310 0.000000 6 H 2.156080 1.087928 3.045845 2.501533 2.130690 7 H 2.165400 1.086549 2.501533 3.058059 2.139447 8 C 3.597486 2.509137 3.543951 3.966181 1.316405 9 H 2.814906 2.190699 3.109532 2.600057 1.078436 10 H 4.468095 3.489520 4.343648 4.671304 2.094309 11 H 3.927794 2.782544 3.793730 4.533409 2.098894 12 C 2.509137 3.597486 3.181664 2.643721 4.875566 13 C 1.505669 2.527196 2.130690 2.139447 3.862660 14 H 3.489520 4.468095 4.088796 3.715067 5.832742 15 H 2.782544 3.927794 3.496088 2.469919 5.003114 16 H 2.190699 2.814906 2.549230 3.073230 4.222111 6 7 8 9 10 6 H 0.000000 7 H 1.748366 0.000000 8 C 3.181664 2.643721 0.000000 9 H 2.549230 3.073230 2.074029 0.000000 10 H 4.088796 3.715067 1.073691 2.420350 0.000000 11 H 3.496088 2.469919 1.075440 3.048083 1.818299 12 C 3.543951 3.966181 6.007327 5.027083 6.916510 13 C 2.749331 2.749310 4.875566 4.222111 5.832742 14 H 4.343648 4.671304 6.916510 6.051283 7.867266 15 H 3.793730 4.533409 6.234088 4.920854 7.043945 16 H 3.109532 2.600057 5.027083 4.801911 6.051283 11 12 13 14 15 11 H 0.000000 12 C 6.234088 0.000000 13 C 5.003114 1.316405 0.000000 14 H 7.043945 1.073691 2.094309 0.000000 15 H 6.629696 1.075440 2.098894 1.818299 0.000000 16 H 4.920854 2.074029 1.078436 2.420350 3.048083 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.561943 0.265320 0.458985 2 6 0 -0.561943 -0.265320 -0.458985 3 1 0 0.272919 0.100969 1.494862 4 1 0 0.664555 1.338505 0.323577 5 6 0 -1.875335 0.420370 -0.190904 6 1 0 -0.272919 -0.100969 -1.494862 7 1 0 -0.664555 -1.338505 -0.323577 8 6 0 -2.994273 -0.182665 0.151509 9 1 0 -1.856757 1.493881 -0.292165 10 1 0 -3.903241 0.360600 0.328862 11 1 0 -3.057961 -1.248530 0.279759 12 6 0 2.994273 0.182665 -0.151509 13 6 0 1.875335 -0.420370 0.190904 14 1 0 3.903241 -0.360600 -0.328862 15 1 0 3.057961 1.248530 -0.279759 16 1 0 1.856757 -1.493881 0.292165 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8481237 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 212.7512939547 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\react anti linkage.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.692174745 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 -0.003339704 0.001927456 -0.003818110 2 6 0.003339702 -0.001927459 0.003818105 3 1 0.001149555 0.000084540 0.000889114 4 1 0.000155752 -0.000795531 0.000893101 5 6 0.000229363 0.001740346 -0.001821303 6 1 -0.001149547 -0.000084536 -0.000889127 7 1 -0.000155750 0.000795526 -0.000893095 8 6 0.000189719 -0.001230424 -0.001304095 9 1 0.001378041 -0.000297995 0.000153890 10 1 -0.000836800 0.000705066 0.000212967 11 1 -0.000783068 0.000476883 0.001469515 12 6 -0.000189719 0.001230418 0.001304096 13 6 -0.000229378 -0.001740344 0.001821306 14 1 0.000836802 -0.000705064 -0.000212965 15 1 0.000783069 -0.000476882 -0.001469514 16 1 -0.001378037 0.000297999 -0.000153887 ------------------------------------------------------------------- Cartesian Forces: Max 0.003818110 RMS 0.001427760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002317637 RMS 0.000813542 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=-1.11531885D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29900 -0.29900 Iteration 1 RMS(Cart)= 0.07699613 RMS(Int)= 0.00211502 Iteration 2 RMS(Cart)= 0.00283411 RMS(Int)= 0.00003407 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00003400 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91984 0.00232 -0.00001 0.00676 0.00676 2.92659 R2 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R3 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R4 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 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 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R9 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R10 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R11 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R12 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R13 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R14 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R15 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 A1 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A2 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A3 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A4 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A5 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A6 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A7 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A8 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A9 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A10 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A11 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A12 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A13 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A14 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A15 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A16 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A17 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A18 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 A19 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A20 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A21 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 A22 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A23 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A24 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 D1 1.03102 -0.00016 0.00106 -0.00224 -0.00119 1.02983 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -1.10630 0.00036 -0.00311 0.00817 0.00505 -1.10125 D4 -1.00427 -0.00052 0.00417 -0.01041 -0.00624 -1.01051 D5 1.10630 -0.00036 0.00311 -0.00817 -0.00505 1.10125 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -1.03102 0.00016 -0.00106 0.00224 0.00119 -1.02983 D9 1.00427 0.00052 -0.00417 0.01041 0.00624 1.01051 D10 2.13632 -0.00012 -0.08771 -0.05606 -0.14374 1.99257 D11 -0.99880 -0.00015 -0.07976 -0.07027 -0.15003 -1.14883 D12 -2.04362 -0.00062 -0.08881 -0.06133 -0.15015 -2.19377 D13 1.10445 -0.00064 -0.08086 -0.07555 -0.15644 0.94802 D14 0.00591 0.00005 -0.09042 -0.04729 -0.13770 -0.13179 D15 -3.12920 0.00002 -0.08247 -0.06150 -0.14399 3.01000 D16 -2.13632 0.00012 0.08771 0.05606 0.14374 -1.99257 D17 0.99880 0.00015 0.07976 0.07027 0.15003 1.14883 D18 2.04362 0.00062 0.08881 0.06133 0.15015 2.19377 D19 -1.10445 0.00064 0.08086 0.07555 0.15644 -0.94802 D20 -0.00591 -0.00005 0.09042 0.04729 0.13770 0.13179 D21 3.12920 -0.00002 0.08247 0.06150 0.14399 -3.01000 D22 -3.13992 -0.00006 -0.00830 0.01047 0.00215 -3.13776 D23 0.01029 -0.00059 -0.00523 -0.01935 -0.02460 -0.01431 D24 0.00844 -0.00009 -0.00003 -0.00440 -0.00441 0.00403 D25 -3.12454 -0.00062 0.00303 -0.03422 -0.03117 3.12748 D26 3.13992 0.00006 0.00830 -0.01047 -0.00215 3.13776 D27 -0.00844 0.00009 0.00003 0.00440 0.00441 -0.00403 D28 -0.01029 0.00059 0.00523 0.01935 0.02460 0.01431 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 0.184028 0.001800 NO RMS Displacement 0.077210 0.001200 NO Predicted change in Energy=-3.346127D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.643571 -0.834777 -1.420207 2 6 0 -1.167395 -0.545252 -1.052091 3 1 0 -2.660840 -1.405369 -2.344816 4 1 0 -3.160685 0.101382 -1.606170 5 6 0 -0.469067 0.225901 -2.142478 6 1 0 -1.150125 0.025340 -0.127482 7 1 0 -0.650280 -1.481411 -0.866129 8 6 0 0.523604 -0.230840 -2.875331 9 1 0 -0.837311 1.225165 -2.307536 10 1 0 0.987158 0.365387 -3.638288 11 1 0 0.929523 -1.216305 -2.735238 12 6 0 -4.334570 -1.149190 0.403032 13 6 0 -3.341898 -1.605930 -0.329821 14 1 0 -4.798124 -1.745416 1.165989 15 1 0 -4.740488 -0.163724 0.262940 16 1 0 -2.973654 -2.605194 -0.164762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548687 0.000000 3 H 1.086635 2.154372 0.000000 4 H 1.085533 2.167567 1.750926 0.000000 5 C 2.524912 1.507077 2.739681 2.747351 0.000000 6 H 2.154372 1.086635 3.040684 2.496928 2.136416 7 H 2.167567 1.085533 2.496928 3.058599 2.139350 8 C 3.537389 2.506498 3.435353 3.910899 1.315706 9 H 2.879807 2.195330 3.200994 2.674485 1.077673 10 H 4.420687 3.487087 4.256353 4.626425 2.092247 11 H 3.826470 2.771346 3.616474 4.443073 2.094607 12 C 2.506498 3.537389 3.227642 2.641747 4.828313 13 C 1.507077 2.524912 2.136416 2.139350 3.859338 14 H 3.487087 4.420687 4.124242 3.711702 5.794202 15 H 2.771346 3.826470 3.559075 2.461632 4.917609 16 H 2.195330 2.879807 2.508001 3.072164 4.266077 6 7 8 9 10 6 H 0.000000 7 H 1.750926 0.000000 8 C 3.227642 2.641747 0.000000 9 H 2.508001 3.072164 2.072301 0.000000 10 H 4.124242 3.711702 1.073532 2.416363 0.000000 11 H 3.559075 2.461632 1.074960 3.043914 1.822243 12 C 3.435353 3.910899 5.932359 5.021510 6.851788 13 C 2.739681 2.747351 4.828313 4.266077 5.794202 14 H 4.256353 4.626425 6.851788 6.047956 7.810637 15 H 3.616474 4.443073 6.128941 4.875567 6.950214 16 H 3.200993 2.674485 5.021510 4.881301 6.047956 11 12 13 14 15 11 H 0.000000 12 C 6.128941 0.000000 13 C 4.917609 1.315706 0.000000 14 H 6.950214 1.073532 2.092247 0.000000 15 H 6.499695 1.074960 2.094607 1.822243 0.000000 16 H 4.875567 2.072301 1.077673 2.416363 3.043914 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541624 0.153556 0.531669 2 6 0 -0.541624 -0.153556 -0.531669 3 1 0 0.208072 -0.244943 1.485984 4 1 0 0.642733 1.228347 0.645611 5 6 0 -1.868335 0.456010 -0.158111 6 1 0 -0.208071 0.244943 -1.485984 7 1 0 -0.642733 -1.228347 -0.645611 8 6 0 -2.954307 -0.222505 0.144155 9 1 0 -1.893087 1.533349 -0.147775 10 1 0 -3.875692 0.265334 0.400153 11 1 0 -2.976736 -1.297180 0.133698 12 6 0 2.954307 0.222505 -0.144155 13 6 0 1.868335 -0.456010 0.158111 14 1 0 3.875692 -0.265334 -0.400153 15 1 0 2.976736 1.297180 -0.133698 16 1 0 1.893087 -1.533349 0.147775 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9220204 1.3653890 1.3484932 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 213.1938087101 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\react anti linkage.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996212 -0.086927 0.000968 -0.002056 Ang= -9.98 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.692458178 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 -0.001600250 0.000684030 -0.001653170 2 6 0.001600241 -0.000684033 0.001653166 3 1 0.000133672 0.000150068 0.000662918 4 1 0.000202029 -0.000254741 0.000573065 5 6 0.000739338 0.001977340 0.000550329 6 1 -0.000133669 -0.000150065 -0.000662919 7 1 -0.000202029 0.000254740 -0.000573066 8 6 0.001457709 -0.000291367 0.000044321 9 1 -0.000116024 -0.000619419 -0.000577519 10 1 -0.000696202 0.000019466 -0.000325764 11 1 -0.000672092 -0.000066857 0.000168318 12 6 -0.001457708 0.000291368 -0.000044319 13 6 -0.000739311 -0.001977328 -0.000550302 14 1 0.000696204 -0.000019464 0.000325766 15 1 0.000672083 0.000066852 -0.000168327 16 1 0.000116008 0.000619410 0.000577504 ------------------------------------------------------------------- Cartesian Forces: Max 0.001977340 RMS 0.000802419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002032727 RMS 0.000475285 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=-4.48872397D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86287 0.14353 -0.00640 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 2.92659 0.00203 -0.00093 0.00669 0.00576 2.93235 R2 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R3 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R4 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 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 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R9 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R10 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R11 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R12 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R13 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R14 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R15 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 A1 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A2 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A3 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A4 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A5 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A6 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A7 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A8 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A9 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A10 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A11 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A12 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A13 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A14 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A15 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A16 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A17 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A18 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 A19 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A20 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A21 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 A22 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A23 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A24 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 D1 1.02983 -0.00001 0.00019 -0.00066 -0.00047 1.02936 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -1.10125 0.00018 -0.00076 0.00452 0.00376 -1.09749 D4 -1.01051 -0.00018 0.00095 -0.00518 -0.00424 -1.01475 D5 1.10125 -0.00018 0.00076 -0.00452 -0.00376 1.09749 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -1.02983 0.00001 -0.00019 0.00066 0.00047 -1.02936 D9 1.01051 0.00018 -0.00095 0.00518 0.00424 1.01475 D10 1.99257 -0.00020 0.01783 -0.02822 -0.01039 1.98218 D11 -1.14883 0.00031 0.01887 -0.00048 0.01840 -1.13043 D12 -2.19377 -0.00025 0.01869 -0.03027 -0.01159 -2.20536 D13 0.94802 0.00027 0.01972 -0.00253 0.01720 0.96521 D14 -0.13179 -0.00012 0.01695 -0.02347 -0.00653 -0.13832 D15 3.01000 0.00039 0.01798 0.00427 0.02226 3.03225 D16 -1.99257 0.00020 -0.01783 0.02822 0.01039 -1.98218 D17 1.14883 -0.00031 -0.01887 0.00047 -0.01840 1.13043 D18 2.19377 0.00025 -0.01869 0.03027 0.01159 2.20536 D19 -0.94802 -0.00027 -0.01972 0.00253 -0.01720 -0.96521 D20 0.13179 0.00012 -0.01695 0.02347 0.00653 0.13832 D21 -3.01000 -0.00039 -0.01798 -0.00427 -0.02226 -3.03225 D22 -3.13776 -0.00084 -0.00047 -0.03005 -0.03051 3.11491 D23 -0.01431 0.00003 0.00326 -0.01205 -0.00877 -0.02308 D24 0.00403 -0.00030 0.00060 -0.00120 -0.00061 0.00342 D25 3.12748 0.00057 0.00434 0.01681 0.02114 -3.13457 D26 3.13776 0.00084 0.00047 0.03005 0.03051 -3.11491 D27 -0.00403 0.00030 -0.00060 0.00120 0.00061 -0.00342 D28 0.01431 -0.00003 -0.00326 0.01205 0.00877 0.02308 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 0.023806 0.001800 NO RMS Displacement 0.008839 0.001200 NO Predicted change in Energy=-9.020778D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.644072 -0.834437 -1.424825 2 6 0 -1.166894 -0.545592 -1.047473 3 1 0 -2.655399 -1.399253 -2.351849 4 1 0 -3.160334 0.102793 -1.603809 5 6 0 -0.464324 0.232597 -2.133020 6 1 0 -1.155566 0.019224 -0.120449 7 1 0 -0.650631 -1.482822 -0.868489 8 6 0 0.524252 -0.229448 -2.868945 9 1 0 -0.841278 1.225941 -2.309815 10 1 0 0.974561 0.358160 -3.646140 11 1 0 0.923292 -1.217291 -2.727226 12 6 0 -4.335217 -1.150581 0.396647 13 6 0 -3.346641 -1.612626 -0.339278 14 1 0 -4.785527 -1.738189 1.173841 15 1 0 -4.734257 -0.162738 0.254927 16 1 0 -2.969687 -2.605970 -0.162483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551734 0.000000 3 H 1.085596 2.155407 0.000000 4 H 1.084879 2.168805 1.752332 0.000000 5 C 2.528122 1.509170 2.740735 2.750524 0.000000 6 H 2.155407 1.085596 3.039855 2.495282 2.138641 7 H 2.168805 1.084879 2.495282 3.058346 2.139255 8 C 3.534086 2.505530 3.427246 3.909876 1.316189 9 H 2.877226 2.199514 3.191308 2.671690 1.077072 10 H 4.410332 3.486497 4.235599 4.618840 2.091815 11 H 3.816924 2.764349 3.602922 4.436292 2.093020 12 C 2.505530 3.534086 3.230767 2.636877 4.826615 13 C 1.509170 2.528122 2.138641 2.139255 3.863950 14 H 3.486497 4.410332 4.133136 3.707534 5.787238 15 H 2.764349 3.816924 3.556108 2.450029 4.908249 16 H 2.199514 2.877226 2.519576 3.074275 4.268175 6 7 8 9 10 6 H 0.000000 7 H 1.752332 0.000000 8 C 3.230767 2.636877 0.000000 9 H 2.519576 3.074275 2.072548 0.000000 10 H 4.133136 3.707534 1.073356 2.415798 0.000000 11 H 3.556108 2.450029 1.074779 3.042585 1.824576 12 C 3.427246 3.909876 5.926805 5.018008 6.842088 13 C 2.740735 2.750524 4.826615 4.268175 5.787237 14 H 4.235599 4.618840 6.842088 6.039787 7.797788 15 H 3.602922 4.436292 6.116776 4.864321 6.933993 16 H 3.191308 2.671690 5.018008 4.881056 6.039787 11 12 13 14 15 11 H 0.000000 12 C 6.116776 0.000000 13 C 4.908249 1.316189 0.000000 14 H 6.933993 1.073356 2.091815 0.000000 15 H 6.481757 1.074779 2.093020 1.824576 0.000000 16 H 4.864321 2.072548 1.077072 2.415798 3.042585 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.540491 0.154145 0.534863 2 6 0 -0.540491 -0.154145 -0.534863 3 1 0 0.201470 -0.242371 1.486892 4 1 0 0.643983 1.228587 0.643606 5 6 0 -1.869413 0.458581 -0.165907 6 1 0 -0.201470 0.242371 -1.486892 7 1 0 -0.643983 -1.228587 -0.643606 8 6 0 -2.951443 -0.223958 0.143457 9 1 0 -1.892253 1.535059 -0.138384 10 1 0 -3.867097 0.261666 0.422459 11 1 0 -2.966315 -1.298592 0.133900 12 6 0 2.951443 0.223958 -0.143457 13 6 0 1.869413 -0.458581 0.165907 14 1 0 3.867097 -0.261666 -0.422459 15 1 0 2.966315 1.298592 -0.133900 16 1 0 1.892253 -1.535059 0.138383 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7947186 1.3670196 1.3503300 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 213.1578607698 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\react anti linkage.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.692520656 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 -0.000808965 -0.000305149 -0.000694123 2 6 0.000808971 0.000305156 0.000694129 3 1 0.000002259 0.000076350 -0.000032105 4 1 -0.000040242 -0.000087996 0.000146501 5 6 -0.000619118 -0.000431394 -0.000599583 6 1 -0.000002261 -0.000076351 0.000032107 7 1 0.000040243 0.000087997 -0.000146502 8 6 -0.000208365 -0.000182658 -0.000214873 9 1 0.000203635 0.000000695 0.000242654 10 1 0.000215074 0.000130502 0.000185723 11 1 0.000053033 0.000146418 0.000171282 12 6 0.000208359 0.000182656 0.000214868 13 6 0.000619113 0.000431387 0.000599574 14 1 -0.000215069 -0.000130499 -0.000185717 15 1 -0.000053032 -0.000146418 -0.000171281 16 1 -0.000203634 -0.000000694 -0.000242653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000808971 RMS 0.000327275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000552700 RMS 0.000150749 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=-5.94971865D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75795 0.28976 -0.14796 0.10026 Iteration 1 RMS(Cart)= 0.01253627 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 2.93235 0.00055 -0.00107 0.00290 0.00183 2.93418 R2 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R3 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R4 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 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 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R9 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R10 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R11 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R12 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R13 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R14 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R15 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 A1 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A2 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A3 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A4 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A5 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A6 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A7 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A8 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A9 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A10 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A11 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A12 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A13 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A14 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A15 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A16 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A17 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A18 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 A19 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A20 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A21 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 A22 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A23 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A24 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 D1 1.02936 -0.00007 -0.00030 -0.00076 -0.00106 1.02830 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -1.09749 0.00007 0.00037 0.00072 0.00109 -1.09640 D4 -1.01475 -0.00014 -0.00067 -0.00148 -0.00215 -1.01690 D5 1.09749 -0.00007 -0.00037 -0.00072 -0.00109 1.09640 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.02936 0.00007 0.00030 0.00076 0.00106 -1.02830 D9 1.01475 0.00014 0.00067 0.00148 0.00215 1.01690 D10 1.98218 0.00015 0.02507 0.00000 0.02507 2.00725 D11 -1.13043 -0.00012 0.01513 -0.00144 0.01370 -1.11674 D12 -2.20536 0.00015 0.02542 0.00111 0.02653 -2.17883 D13 0.96521 -0.00012 0.01549 -0.00034 0.01515 0.98036 D14 -0.13832 0.00018 0.02533 0.00076 0.02609 -0.11223 D15 3.03225 -0.00009 0.01540 -0.00068 0.01471 3.04697 D16 -1.98218 -0.00015 -0.02507 0.00000 -0.02507 -2.00725 D17 1.13043 0.00012 -0.01513 0.00144 -0.01370 1.11674 D18 2.20536 -0.00015 -0.02542 -0.00111 -0.02653 2.17883 D19 -0.96521 0.00012 -0.01549 0.00034 -0.01515 -0.98036 D20 0.13832 -0.00018 -0.02533 -0.00076 -0.02609 0.11223 D21 -3.03225 0.00009 -0.01540 0.00068 -0.01471 -3.04697 D22 3.11491 0.00041 0.01027 0.00090 0.01117 3.12608 D23 -0.02308 -0.00003 0.00270 0.00201 0.00471 -0.01837 D24 0.00342 0.00013 -0.00005 -0.00059 -0.00065 0.00277 D25 -3.13457 -0.00032 -0.00762 0.00052 -0.00711 3.14151 D26 -3.11491 -0.00041 -0.01027 -0.00090 -0.01117 -3.12608 D27 -0.00342 -0.00013 0.00005 0.00059 0.00065 -0.00277 D28 0.02308 0.00003 -0.00270 -0.00201 -0.00471 0.01837 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 0.029363 0.001800 NO RMS Displacement 0.012525 0.001200 NO Predicted change in Energy=-1.468069D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.646901 -0.829970 -1.418994 2 6 0 -1.164064 -0.550060 -1.053305 3 1 0 -2.670374 -1.390669 -2.348223 4 1 0 -3.160310 0.110470 -1.588271 5 6 0 -0.466739 0.228046 -2.142355 6 1 0 -1.140592 0.010639 -0.124075 7 1 0 -0.650655 -1.490499 -0.884027 8 6 0 0.530837 -0.227861 -2.870034 9 1 0 -0.848213 1.218998 -2.321718 10 1 0 0.983986 0.362397 -3.643598 11 1 0 0.938225 -1.210989 -2.720480 12 6 0 -4.341802 -1.152168 0.397736 13 6 0 -3.344227 -1.608075 -0.329944 14 1 0 -4.794952 -1.742427 1.171299 15 1 0 -4.749191 -0.169040 0.248182 16 1 0 -2.962752 -2.599027 -0.150580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552702 0.000000 3 H 1.085543 2.156944 0.000000 4 H 1.084744 2.169674 1.752422 0.000000 5 C 2.528983 1.509219 2.742011 2.752483 0.000000 6 H 2.156944 1.085543 3.041502 2.496617 2.138877 7 H 2.169674 1.084744 2.496617 3.058991 2.137898 8 C 3.544866 2.505396 3.445599 3.921983 1.316254 9 H 2.872013 2.199590 3.182975 2.666941 1.076884 10 H 4.421985 3.486591 4.255065 4.632821 2.091981 11 H 3.833037 2.763317 3.632195 4.452656 2.092600 12 C 2.505396 3.544866 3.223484 2.633325 4.834581 13 C 1.509219 2.528983 2.138877 2.137898 3.864727 14 H 3.486591 4.421985 4.126089 3.704120 5.796248 15 H 2.763317 3.833037 3.543328 2.444427 4.920542 16 H 2.199590 2.872013 2.524926 3.073655 4.264926 6 7 8 9 10 6 H 0.000000 7 H 1.752422 0.000000 8 C 3.223484 2.633325 0.000000 9 H 2.524926 3.073655 2.072638 0.000000 10 H 4.126089 3.704120 1.073382 2.416213 0.000000 11 H 3.543328 2.444427 1.074650 3.042237 1.824770 12 C 3.445600 3.921983 5.939299 5.022253 6.854948 13 C 2.742011 2.752483 4.834581 4.264926 5.796248 14 H 4.255065 4.632821 6.854948 6.045490 7.810867 15 H 3.632196 4.452656 6.132326 4.873260 6.949654 16 H 3.182975 2.666941 5.022253 4.874672 6.045490 11 12 13 14 15 11 H 0.000000 12 C 6.132326 0.000000 13 C 4.920542 1.316254 0.000000 14 H 6.949654 1.073382 2.091981 0.000000 15 H 6.499639 1.074650 2.092600 1.824770 0.000000 16 H 4.873260 2.072638 1.076884 2.416213 3.042237 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544782 0.175225 0.524623 2 6 0 -0.544782 -0.175225 -0.524623 3 1 0 0.212950 -0.181113 1.494836 4 1 0 0.651189 1.252883 0.587872 5 6 0 -1.870761 0.452826 -0.170966 6 1 0 -0.212950 0.181113 -1.494836 7 1 0 -0.651189 -1.252883 -0.587872 8 6 0 -2.958021 -0.217310 0.147325 9 1 0 -1.889698 1.529540 -0.173657 10 1 0 -3.874369 0.278775 0.404923 11 1 0 -2.977738 -1.291691 0.161055 12 6 0 2.958021 0.217310 -0.147325 13 6 0 1.870761 -0.452826 0.170966 14 1 0 3.874369 -0.278775 -0.404923 15 1 0 2.977738 1.291691 -0.161055 16 1 0 1.889698 -1.529540 0.173657 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9364504 1.3627371 1.3452940 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 213.0628338093 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\react anti linkage.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.692534466 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 -0.000167269 -0.000079827 0.000165953 2 6 0.000167268 0.000079825 -0.000165954 3 1 0.000084915 -0.000032055 -0.000008203 4 1 0.000023242 0.000033058 -0.000012681 5 6 0.000075157 -0.000186780 0.000028414 6 1 -0.000084914 0.000032055 0.000008202 7 1 -0.000023242 -0.000033058 0.000012682 8 6 -0.000148796 0.000051616 0.000030403 9 1 -0.000023347 0.000028513 0.000026034 10 1 0.000017195 -0.000000691 0.000015950 11 1 0.000010214 0.000008291 -0.000005610 12 6 0.000148799 -0.000051615 -0.000030399 13 6 -0.000075161 0.000186780 -0.000028417 14 1 -0.000017198 0.000000690 -0.000015953 15 1 -0.000010212 -0.000008291 0.000005611 16 1 0.000023350 -0.000028511 -0.000026032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186780 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 0.000151907 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=-3.18222795D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83867 0.11383 0.06681 -0.02055 0.00124 Iteration 1 RMS(Cart)= 0.00325358 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 2.93418 -0.00003 -0.00044 0.00053 0.00009 2.93427 R2 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R3 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R4 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 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 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R9 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R10 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R11 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R12 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R13 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R14 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R15 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 A1 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A2 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A3 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A4 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A5 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A6 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A7 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A8 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A9 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A10 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A11 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A12 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A13 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A14 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A15 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A16 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A17 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A18 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 A19 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A20 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A21 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 A22 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A23 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A24 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 D1 1.02830 0.00001 0.00017 0.00019 0.00035 1.02865 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.09640 -0.00001 -0.00024 0.00018 -0.00007 -1.09646 D4 -1.01690 0.00002 0.00041 0.00001 0.00042 -1.01648 D5 1.09640 0.00001 0.00024 -0.00018 0.00007 1.09646 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.02830 -0.00001 -0.00017 -0.00019 -0.00035 -1.02865 D9 1.01690 -0.00002 -0.00041 -0.00001 -0.00042 1.01648 D10 2.00725 0.00000 -0.00596 0.00006 -0.00591 2.00135 D11 -1.11674 0.00000 -0.00565 0.00031 -0.00533 -1.12207 D12 -2.17883 -0.00005 -0.00626 -0.00051 -0.00677 -2.18560 D13 0.98036 -0.00005 -0.00594 -0.00025 -0.00620 0.97417 D14 -0.11223 0.00001 -0.00618 0.00021 -0.00597 -0.11820 D15 3.04697 0.00001 -0.00587 0.00047 -0.00540 3.04157 D16 -2.00725 0.00000 0.00596 -0.00006 0.00590 -2.00135 D17 1.11674 0.00000 0.00565 -0.00031 0.00533 1.12207 D18 2.17883 0.00005 0.00626 0.00051 0.00677 2.18560 D19 -0.98036 0.00005 0.00594 0.00025 0.00620 -0.97417 D20 0.11223 -0.00001 0.00618 -0.00021 0.00597 0.11820 D21 -3.04697 -0.00001 0.00587 -0.00047 0.00540 -3.04157 D22 3.12608 0.00002 -0.00028 0.00022 -0.00006 3.12603 D23 -0.01837 -0.00001 -0.00080 0.00010 -0.00069 -0.01906 D24 0.00277 0.00002 0.00005 0.00049 0.00054 0.00331 D25 3.14151 0.00000 -0.00047 0.00037 -0.00010 3.14141 D26 -3.12608 -0.00002 0.00028 -0.00022 0.00006 -3.12603 D27 -0.00277 -0.00002 -0.00005 -0.00049 -0.00054 -0.00331 D28 0.01837 0.00001 0.00080 -0.00010 0.00069 0.01906 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 0.007479 0.001800 NO RMS Displacement 0.003254 0.001200 NO Predicted change in Energy=-8.078706D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.646361 -0.831239 -1.420306 2 6 0 -1.164604 -0.548790 -1.051993 3 1 0 -2.666449 -1.393466 -2.348711 4 1 0 -3.160539 0.108331 -1.592218 5 6 0 -0.466597 0.228735 -2.140595 6 1 0 -1.144516 0.013437 -0.123588 7 1 0 -0.650426 -1.488360 -0.880080 8 6 0 0.528741 -0.228514 -2.870271 9 1 0 -0.846175 1.220771 -2.318214 10 1 0 0.982367 0.361757 -3.643543 11 1 0 0.934268 -1.212672 -2.722465 12 6 0 -4.339707 -1.151515 0.397973 13 6 0 -3.344369 -1.608764 -0.331703 14 1 0 -4.793333 -1.741786 1.171245 15 1 0 -4.745233 -0.167358 0.250167 16 1 0 -2.964791 -2.600800 -0.154085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552751 0.000000 3 H 1.085559 2.156500 0.000000 4 H 1.084769 2.169656 1.752655 0.000000 5 C 2.528584 1.508912 2.741204 2.751825 0.000000 6 H 2.156500 1.085559 3.040860 2.496043 2.138749 7 H 2.169656 1.084769 2.496043 3.058959 2.138014 8 C 3.542168 2.505221 3.440695 3.918887 1.316131 9 H 2.873614 2.199104 3.185681 2.668497 1.076924 10 H 4.419694 3.486361 4.251030 4.629885 2.091899 11 H 3.829101 2.763418 3.624575 4.448589 2.092521 12 C 2.505221 3.542168 3.225307 2.634105 4.832225 13 C 1.508912 2.528584 2.138749 2.138014 3.863944 14 H 3.486361 4.419694 4.127353 3.704818 5.794125 15 H 2.763418 3.829101 3.546667 2.445740 4.917252 16 H 2.199104 2.873614 2.522508 3.073424 4.265380 6 7 8 9 10 6 H 0.000000 7 H 1.752655 0.000000 8 C 3.225306 2.634105 0.000000 9 H 2.522508 3.073424 2.072580 0.000000 10 H 4.127353 3.704818 1.073380 2.416189 0.000000 11 H 3.546667 2.445740 1.074646 3.042209 1.824698 12 C 3.440695 3.918887 5.935919 5.020973 6.851884 13 C 2.741204 2.751825 4.832225 4.265380 5.794125 14 H 4.251030 4.629885 6.851884 6.044263 7.808059 15 H 3.624575 4.448589 6.128269 4.870948 6.945959 16 H 3.185681 2.668497 5.020973 4.876104 6.044263 11 12 13 14 15 11 H 0.000000 12 C 6.128269 0.000000 13 C 4.917252 1.316131 0.000000 14 H 6.945959 1.073380 2.091899 0.000000 15 H 6.495071 1.074646 2.092521 1.824698 0.000000 16 H 4.870948 2.072580 1.076924 2.416189 3.042209 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543872 0.169748 0.527397 2 6 0 -0.543872 -0.169748 -0.527397 3 1 0 0.210047 -0.197587 1.492832 4 1 0 0.649511 1.246742 0.602559 5 6 0 -1.870200 0.454176 -0.169087 6 1 0 -0.210047 0.197587 -1.492832 7 1 0 -0.649511 -1.246742 -0.602559 8 6 0 -2.956243 -0.218949 0.146530 9 1 0 -1.890260 1.530906 -0.165356 10 1 0 -3.872959 0.274552 0.407748 11 1 0 -2.974881 -1.293409 0.153823 12 6 0 2.956243 0.218949 -0.146530 13 6 0 1.870200 -0.454176 0.169087 14 1 0 3.872959 -0.274552 -0.407748 15 1 0 2.974881 1.293409 -0.153823 16 1 0 1.890260 -1.530906 0.165356 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053288 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 213.0977082974 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\react anti linkage.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 -0.000073897 -0.000031703 -0.000001729 2 6 0.000073897 0.000031703 0.000001729 3 1 0.000001186 0.000003068 -0.000001778 4 1 0.000018615 0.000002425 -0.000006557 5 6 -0.000023177 -0.000008810 0.000012527 6 1 -0.000001187 -0.000003068 0.000001778 7 1 -0.000018615 -0.000002425 0.000006557 8 6 0.000022081 0.000008885 -0.000012676 9 1 0.000002039 0.000009770 0.000002540 10 1 -0.000004602 -0.000005143 -0.000003076 11 1 0.000004789 -0.000004457 0.000000162 12 6 -0.000022082 -0.000008886 0.000012674 13 6 0.000023178 0.000008810 -0.000012526 14 1 0.000004603 0.000005143 0.000003077 15 1 -0.000004789 0.000004457 -0.000000162 16 1 -0.000002040 -0.000009770 -0.000002541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073897 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 0.000059775 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=-1.52205496D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99728 0.00088 0.00207 0.00117 -0.00141 Iteration 1 RMS(Cart)= 0.00017135 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 2.93427 0.00006 0.00001 0.00023 0.00024 2.93451 R2 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R3 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R4 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 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 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R9 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R10 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R11 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R12 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R13 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R14 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R15 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 A1 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A2 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A3 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A4 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A5 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A6 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A7 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A8 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A9 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A10 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A11 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A12 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A13 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A14 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A15 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A16 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A17 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A18 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 A19 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A20 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A21 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 A22 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A23 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A24 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 D1 1.02865 0.00000 0.00000 -0.00003 -0.00003 1.02863 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.09646 -0.00001 0.00001 -0.00012 -0.00011 -1.09657 D4 -1.01648 0.00001 -0.00001 0.00009 0.00008 -1.01639 D5 1.09646 0.00001 -0.00001 0.00012 0.00011 1.09657 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.02865 0.00000 0.00000 0.00003 0.00003 -1.02863 D9 1.01648 -0.00001 0.00001 -0.00009 -0.00008 1.01639 D10 2.00135 0.00000 -0.00024 -0.00001 -0.00025 2.00110 D11 -1.12207 0.00000 -0.00022 -0.00016 -0.00038 -1.12245 D12 -2.18560 0.00000 -0.00025 -0.00002 -0.00027 -2.18587 D13 0.97417 0.00000 -0.00023 -0.00017 -0.00040 0.97377 D14 -0.11820 0.00001 -0.00023 0.00006 -0.00017 -0.11836 D15 3.04157 0.00000 -0.00021 -0.00008 -0.00029 3.04128 D16 -2.00135 0.00000 0.00024 0.00001 0.00025 -2.00110 D17 1.12207 0.00000 0.00022 0.00016 0.00038 1.12245 D18 2.18560 0.00000 0.00025 0.00002 0.00027 2.18587 D19 -0.97417 0.00000 0.00023 0.00017 0.00040 -0.97377 D20 0.11820 -0.00001 0.00023 -0.00006 0.00017 0.11836 D21 -3.04157 0.00000 0.00021 0.00008 0.00029 -3.04128 D22 3.12603 -0.00001 -0.00002 -0.00013 -0.00015 3.12588 D23 -0.01906 0.00000 -0.00004 0.00002 -0.00002 -0.01908 D24 0.00331 -0.00001 -0.00001 -0.00028 -0.00028 0.00303 D25 3.14141 0.00000 -0.00003 -0.00013 -0.00015 3.14126 D26 -3.12603 0.00001 0.00002 0.00013 0.00015 -3.12588 D27 -0.00331 0.00001 0.00001 0.00028 0.00028 -0.00303 D28 0.01906 0.00000 0.00004 -0.00002 0.00002 0.01908 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 0.000481 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-2.036930D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5528 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0848 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5089 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5089 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0856 -DE/DX = 0.0 ! ! R7 R(2,7) 1.0848 -DE/DX = 0.0 ! ! R8 R(5,8) 1.3161 -DE/DX = 0.0 ! ! R9 R(5,9) 1.0769 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0746 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0734 -DE/DX = 0.0 ! ! R14 R(12,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0769 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.3445 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4122 -DE/DX = 0.0 ! ! A3 A(2,1,13) 111.3488 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.715 -DE/DX = 0.0 ! ! A5 A(3,1,13) 109.9726 -DE/DX = 0.0 ! ! A6 A(4,1,13) 109.9612 -DE/DX = 0.0 ! ! A7 A(1,2,5) 111.3488 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.3445 -DE/DX = 0.0 ! ! A9 A(1,2,7) 109.4122 -DE/DX = 0.0 ! ! A10 A(5,2,6) 109.9726 -DE/DX = 0.0 ! ! A11 A(5,2,7) 109.9612 -DE/DX = 0.0 ! ! A12 A(6,2,7) 107.715 -DE/DX = 0.0 ! ! A13 A(2,5,8) 124.8058 -DE/DX = 0.0 ! ! A14 A(2,5,9) 115.5065 -DE/DX = 0.0 ! ! A15 A(8,5,9) 119.6797 -DE/DX = 0.0 ! ! A16 A(5,8,10) 121.8675 -DE/DX = 0.0 ! ! A17 A(5,8,11) 121.8227 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.3095 -DE/DX = 0.0 ! ! A19 A(13,12,14) 121.8675 -DE/DX = 0.0 ! ! A20 A(13,12,15) 121.8227 -DE/DX = 0.0 ! ! A21 A(14,12,15) 116.3095 -DE/DX = 0.0 ! ! A22 A(1,13,12) 124.8058 -DE/DX = 0.0 ! ! A23 A(1,13,16) 115.5065 -DE/DX = 0.0 ! ! A24 A(12,13,16) 119.6797 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 58.9374 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) -62.8228 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -58.2398 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 62.8228 -DE/DX = 0.0 ! ! D6 D(4,1,2,7) 180.0 -DE/DX = 0.0 ! ! D7 D(13,1,2,5) 180.0 -DE/DX = 0.0 ! ! D8 D(13,1,2,6) -58.9374 -DE/DX = 0.0 ! ! D9 D(13,1,2,7) 58.2398 -DE/DX = 0.0 ! ! D10 D(2,1,13,12) 114.6688 -DE/DX = 0.0 ! ! D11 D(2,1,13,16) -64.2899 -DE/DX = 0.0 ! ! D12 D(3,1,13,12) -125.2257 -DE/DX = 0.0 ! ! D13 D(3,1,13,16) 55.8156 -DE/DX = 0.0 ! ! D14 D(4,1,13,12) -6.7722 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) 174.2691 -DE/DX = 0.0 ! ! D16 D(1,2,5,8) -114.6688 -DE/DX = 0.0 ! ! D17 D(1,2,5,9) 64.2899 -DE/DX = 0.0 ! ! D18 D(6,2,5,8) 125.2257 -DE/DX = 0.0 ! ! D19 D(6,2,5,9) -55.8156 -DE/DX = 0.0 ! ! D20 D(7,2,5,8) 6.7722 -DE/DX = 0.0 ! ! D21 D(7,2,5,9) -174.2691 -DE/DX = 0.0 ! ! D22 D(2,5,8,10) 179.1081 -DE/DX = 0.0 ! ! D23 D(2,5,8,11) -1.0921 -DE/DX = 0.0 ! ! D24 D(9,5,8,10) 0.1899 -DE/DX = 0.0 ! ! D25 D(9,5,8,11) 179.9897 -DE/DX = 0.0 ! ! D26 D(14,12,13,1) -179.1081 -DE/DX = 0.0 ! ! D27 D(14,12,13,16) -0.1899 -DE/DX = 0.0 ! ! D28 D(15,12,13,1) 1.0921 -DE/DX = 0.0 ! ! D29 D(15,12,13,16) -179.9897 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.646361 -0.831239 -1.420306 2 6 0 -1.164604 -0.548790 -1.051993 3 1 0 -2.666449 -1.393466 -2.348711 4 1 0 -3.160539 0.108331 -1.592218 5 6 0 -0.466597 0.228735 -2.140595 6 1 0 -1.144516 0.013437 -0.123588 7 1 0 -0.650426 -1.488360 -0.880080 8 6 0 0.528741 -0.228514 -2.870271 9 1 0 -0.846175 1.220771 -2.318214 10 1 0 0.982367 0.361757 -3.643543 11 1 0 0.934268 -1.212672 -2.722465 12 6 0 -4.339707 -1.151515 0.397973 13 6 0 -3.344369 -1.608764 -0.331703 14 1 0 -4.793333 -1.741786 1.171245 15 1 0 -4.745233 -0.167358 0.250167 16 1 0 -2.964791 -2.600800 -0.154085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552751 0.000000 3 H 1.085559 2.156500 0.000000 4 H 1.084769 2.169656 1.752655 0.000000 5 C 2.528584 1.508912 2.741204 2.751825 0.000000 6 H 2.156500 1.085559 3.040860 2.496043 2.138749 7 H 2.169656 1.084769 2.496043 3.058959 2.138014 8 C 3.542168 2.505221 3.440695 3.918887 1.316131 9 H 2.873614 2.199104 3.185681 2.668497 1.076924 10 H 4.419694 3.486361 4.251030 4.629885 2.091899 11 H 3.829101 2.763418 3.624575 4.448589 2.092521 12 C 2.505221 3.542168 3.225307 2.634105 4.832225 13 C 1.508912 2.528584 2.138749 2.138014 3.863944 14 H 3.486361 4.419694 4.127353 3.704818 5.794125 15 H 2.763418 3.829101 3.546667 2.445740 4.917252 16 H 2.199104 2.873614 2.522508 3.073424 4.265380 6 7 8 9 10 6 H 0.000000 7 H 1.752655 0.000000 8 C 3.225306 2.634105 0.000000 9 H 2.522508 3.073424 2.072580 0.000000 10 H 4.127353 3.704818 1.073380 2.416189 0.000000 11 H 3.546667 2.445740 1.074646 3.042209 1.824698 12 C 3.440695 3.918887 5.935919 5.020973 6.851884 13 C 2.741204 2.751825 4.832225 4.265380 5.794125 14 H 4.251030 4.629885 6.851884 6.044263 7.808059 15 H 3.624575 4.448589 6.128269 4.870948 6.945959 16 H 3.185681 2.668497 5.020973 4.876104 6.044263 11 12 13 14 15 11 H 0.000000 12 C 6.128269 0.000000 13 C 4.917252 1.316131 0.000000 14 H 6.945959 1.073380 2.091899 0.000000 15 H 6.495071 1.074646 2.092521 1.824698 0.000000 16 H 4.870948 2.072580 1.076924 2.416189 3.042209 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543872 0.169748 0.527397 2 6 0 -0.543872 -0.169748 -0.527397 3 1 0 0.210047 -0.197587 1.492832 4 1 0 0.649511 1.246742 0.602559 5 6 0 -1.870200 0.454176 -0.169087 6 1 0 -0.210047 0.197587 -1.492832 7 1 0 -0.649511 -1.246742 -0.602559 8 6 0 -2.956243 -0.218949 0.146530 9 1 0 -1.890260 1.530906 -0.165356 10 1 0 -3.872959 0.274552 0.407748 11 1 0 -2.974881 -1.293409 0.153823 12 6 0 2.956243 0.218949 -0.146530 13 6 0 1.870200 -0.454176 0.169087 14 1 0 3.872959 -0.274552 -0.407748 15 1 0 2.974881 1.293409 -0.153823 16 1 0 1.890260 -1.530906 0.165356 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053288 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 5.462989 0.234554 0.382656 0.391661 -0.082180 -0.049134 2 C 0.234554 5.462989 -0.049134 -0.043498 0.273842 0.382656 3 H 0.382656 -0.049134 0.500985 -0.022574 0.000959 0.003368 4 H 0.391661 -0.043498 -0.022574 0.499274 -0.000107 -0.001045 5 C -0.082180 0.273842 0.000959 -0.000107 5.268853 -0.045509 6 H -0.049134 0.382656 0.003368 -0.001045 -0.045509 0.500985 7 H -0.043498 0.391661 -0.001045 0.002813 -0.049643 -0.022574 8 C 0.000763 -0.080102 0.000918 0.000182 0.544571 0.000950 9 H -0.000137 -0.040147 0.000209 0.001403 0.398238 -0.000553 10 H -0.000070 0.002628 -0.000010 0.000000 -0.051141 -0.000059 11 H 0.000056 -0.001951 0.000062 0.000003 -0.054808 0.000058 12 C -0.080102 0.000763 0.000950 0.001785 -0.000055 0.000918 13 C 0.273842 -0.082180 -0.045509 -0.049643 0.004460 0.000959 14 H 0.002628 -0.000070 -0.000059 0.000055 0.000001 -0.000010 15 H -0.001951 0.000056 0.000058 0.002263 -0.000001 0.000062 16 H -0.040147 -0.000137 -0.000553 0.002211 -0.000032 0.000209 7 8 9 10 11 12 1 C -0.043498 0.000763 -0.000137 -0.000070 0.000056 -0.080102 2 C 0.391661 -0.080102 -0.040147 0.002628 -0.001951 0.000763 3 H -0.001045 0.000918 0.000209 -0.000010 0.000062 0.000950 4 H 0.002813 0.000182 0.001403 0.000000 0.000003 0.001785 5 C -0.049643 0.544571 0.398238 -0.051141 -0.054808 -0.000055 6 H -0.022574 0.000950 -0.000553 -0.000059 0.000058 0.000918 7 H 0.499274 0.001785 0.002211 0.000055 0.002263 0.000182 8 C 0.001785 5.195556 -0.040980 0.396010 0.399805 0.000000 9 H 0.002211 -0.040980 0.459301 -0.002115 0.002310 0.000002 10 H 0.000055 0.396010 -0.002115 0.466151 -0.021668 0.000000 11 H 0.002263 0.399805 0.002310 -0.021668 0.469531 0.000000 12 C 0.000182 0.000000 0.000002 0.000000 0.000000 5.195556 13 C -0.000107 -0.000055 -0.000032 0.000001 -0.000001 0.544571 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.396010 15 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.399805 16 H 0.001403 0.000002 0.000000 0.000000 0.000000 -0.040980 13 14 15 16 1 C 0.273842 0.002628 -0.001951 -0.040147 2 C -0.082180 -0.000070 0.000056 -0.000137 3 H -0.045509 -0.000059 0.000058 -0.000553 4 H -0.049643 0.000055 0.002263 0.002211 5 C 0.004460 0.000001 -0.000001 -0.000032 6 H 0.000959 -0.000010 0.000062 0.000209 7 H -0.000107 0.000000 0.000003 0.001403 8 C -0.000055 0.000000 0.000000 0.000002 9 H -0.000032 0.000000 0.000000 0.000000 10 H 0.000001 0.000000 0.000000 0.000000 11 H -0.000001 0.000000 0.000000 0.000000 12 C 0.544571 0.396010 0.399805 -0.040980 13 C 5.268853 -0.051141 -0.054808 0.398238 14 H -0.051141 0.466151 -0.021668 -0.002115 15 H -0.054808 -0.021668 0.469531 0.002310 16 H 0.398238 -0.002115 0.002310 0.459301 Mulliken charges: 1 1 C -0.451931 2 C -0.451931 3 H 0.228721 4 H 0.215216 5 C -0.207448 6 H 0.228721 7 H 0.215216 8 C -0.419405 9 H 0.220290 10 H 0.210218 11 H 0.204339 12 C -0.419405 13 C -0.207448 14 H 0.210218 15 H 0.204339 16 H 0.220290 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007994 2 C -0.007994 5 C 0.012842 8 C -0.004848 12 C -0.004848 13 C 0.012842 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= 2.130977082974D+02 E-N=-9.643706284839D+02 KE= 2.312831655618D+02 1|1| IMPERIAL COLLEGE-CHWS-134|FOpt|RHF|3-21G|C6H10|YLC11|10-Mar-2014| 0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-2.646 3614108,-0.8312393092,-1.4203056236|C,-1.1646042084,-0.5487898533,-1.0 519927744|H,-2.6664493823,-1.3934657826,-2.3487108715|H,-3.1605392169, 0.108330763,-1.592218247|C,-0.4665965961,0.2287346849,-2.1405950746|H, -1.1445162354,0.013436614,-0.1235875233|H,-0.6504263986,-1.4883599252, -0.88008016|C,0.5287410894,-0.228514159,-2.8702712957|H,-0.846174956,1 .2207710761,-2.3182135225|H,0.9823672621,0.3617568271,-3.6435429044|H, 0.9342675417,-1.2126715016,-2.7224652533|C,-4.3397067078,-1.1515149769 ,0.397972905|C,-3.3443690299,-1.6087638344,-0.3317033184|H,-4.79333289 08,-1.7417859589,1.1712445109|H,-4.7452331524,-0.1673576321,0.25016685 78|H,-2.9647906676,-2.6008002219,-0.1540848551||Version=EM64W-G09RevD. 01|State=1-A|HF=-231.6925353|RMSD=3.305e-009|RMSF=1.891e-005|Dipole=0. ,0.,0.|Quadrupole=-0.9930101,1.4856299,-0.4926198,-1.4169919,-1.388907 4,-0.8117291|PG=C01 [X(C6H10)]||@ EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 10 13:24:17 2014.