Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4820. 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 28-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\react-app linkage\react-app linkag e_new.chk 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 -3.6882 -2.1763 0.0005 C -2.2548 -1.6133 -0.00039 H -4.35299 -1.45864 0.434 H -3.71616 -3.07981 0.57303 H -1.59001 -2.33095 -0.43389 H -2.22684 -0.70979 -0.57291 C -1.81845 -1.3178 1.44663 C -0.51097 -1.40708 1.79173 H -2.5476 -1.042 2.17956 H -0.20779 -1.20176 2.79713 H 0.21817 -1.68288 1.0588 C -4.12455 -2.4718 -1.44652 C -5.43203 -2.38252 -1.79162 H -3.39541 -2.74759 -2.17945 H -5.73521 -2.58784 -2.79702 H -6.16118 -2.10672 -1.05869 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(1,12) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(2,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3552 estimate D2E/DX2 ! ! R9 R(7,9) 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(13,15) 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(2,1,12) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,12) 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(2,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(2,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(1,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(1,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -60.0 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) 180.0 estimate D2E/DX2 ! ! D6 D(4,1,2,7) -60.0 estimate D2E/DX2 ! ! D7 D(12,1,2,5) -60.0 estimate D2E/DX2 ! ! D8 D(12,1,2,6) 60.0 estimate D2E/DX2 ! ! D9 D(12,1,2,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) -150.0 estimate D2E/DX2 ! ! D11 D(2,1,12,14) 30.0 estimate D2E/DX2 ! ! D12 D(3,1,12,13) -30.0 estimate D2E/DX2 ! ! D13 D(3,1,12,14) 150.0 estimate D2E/DX2 ! ! D14 D(4,1,12,13) 90.0 estimate D2E/DX2 ! ! D15 D(4,1,12,14) -90.0 estimate D2E/DX2 ! ! D16 D(1,2,7,8) 150.0 estimate D2E/DX2 ! ! D17 D(1,2,7,9) -30.0 estimate D2E/DX2 ! ! D18 D(5,2,7,8) 30.0 estimate D2E/DX2 ! ! D19 D(5,2,7,9) -150.0 estimate D2E/DX2 ! ! D20 D(6,2,7,8) -90.0 estimate D2E/DX2 ! ! D21 D(6,2,7,9) 90.0 estimate D2E/DX2 ! ! D22 D(2,7,8,10) -180.0 estimate D2E/DX2 ! ! D23 D(2,7,8,11) -0.0002 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.0 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 179.9998 estimate D2E/DX2 ! ! D26 D(1,12,13,15) -179.9999 estimate D2E/DX2 ! ! D27 D(1,12,13,16) 0.0 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0001 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.688200 -2.176298 0.000504 2 6 0 -2.254801 -1.613301 -0.000391 3 1 0 -4.352994 -1.458644 0.434004 4 1 0 -3.716161 -3.079811 0.573026 5 1 0 -1.590007 -2.330955 -0.433891 6 1 0 -2.226840 -0.709788 -0.572913 7 6 0 -1.818451 -1.317803 1.446633 8 6 0 -0.510970 -1.407076 1.791731 9 1 0 -2.547595 -1.042004 2.179561 10 1 0 -0.207792 -1.201763 2.797131 11 1 0 0.218174 -1.682878 1.058804 12 6 0 -4.124550 -2.471796 -1.446520 13 6 0 -5.432031 -2.382523 -1.791618 14 1 0 -3.395406 -2.747595 -2.179448 15 1 0 -5.735209 -2.587838 -2.797018 16 1 0 -6.161175 -2.106723 -1.058691 --------------------------------------------------------------------- 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 H 2.148263 1.070000 3.024610 2.468846 0.000000 6 H 2.148263 1.070000 2.468846 3.024610 1.747303 7 C 2.514809 1.540000 2.732978 2.732978 2.148263 8 C 3.727598 2.509019 4.075197 3.815302 2.640315 9 H 2.708485 2.272510 2.545589 2.845902 3.067328 10 H 4.569911 3.490808 4.778395 4.558767 3.691218 11 H 4.077158 2.691159 4.619116 4.203141 2.432624 12 C 1.540000 2.514809 2.148263 2.148263 2.732978 13 C 2.509019 3.727598 2.640315 3.003658 4.075197 14 H 2.272510 2.708485 3.067328 2.790944 2.545589 15 H 3.490808 4.569911 3.691219 3.959266 4.778395 16 H 2.691159 4.077159 2.432624 3.096368 4.619116 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 C 3.003658 1.355200 0.000000 9 H 2.790944 1.070000 2.105120 0.000000 10 H 3.959267 2.105120 1.070000 2.425200 0.000000 11 H 3.096369 2.105120 1.070000 3.052261 1.853294 12 C 2.732978 3.875582 4.967682 4.204707 5.912914 13 C 3.815302 4.967682 6.165121 5.087949 7.052906 14 H 2.845902 4.204707 5.087949 4.756972 6.108749 15 H 4.558768 5.912915 7.052906 6.108750 7.985490 16 H 4.203142 5.075263 6.367042 4.967682 7.150460 11 12 13 14 15 11 H 0.000000 12 C 5.075263 0.000000 13 C 6.367042 1.355200 0.000000 14 H 4.967681 1.070000 2.105120 0.000000 15 H 7.150460 2.105120 1.070000 2.425200 0.000000 16 H 6.734948 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604112 0.413094 -0.239379 2 6 0 -0.604112 -0.413094 0.239379 3 1 0 0.705598 1.284487 0.373219 4 1 0 0.453883 0.707970 -1.256915 5 1 0 -0.705598 -1.284487 -0.373218 6 1 0 -0.453883 -0.707970 1.256915 7 6 0 -1.882488 0.439273 0.135328 8 6 0 -3.077006 -0.156562 -0.098496 9 1 0 -1.827576 1.501943 0.247648 10 1 0 -3.965228 0.435667 -0.170792 11 1 0 -3.131918 -1.219232 -0.210819 12 6 0 1.882488 -0.439273 -0.135327 13 6 0 3.077006 0.156562 0.098496 14 1 0 1.827576 -1.501943 -0.247648 15 1 0 3.965229 -0.435667 0.170790 16 1 0 3.131918 1.219232 0.210817 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753042 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 210.9458806554 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) = -231.680294544 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 0.392744 0.382889 -0.044334 -0.046820 2 C 0.235494 5.451121 -0.044334 -0.046820 0.392744 0.382889 3 H 0.392744 -0.044334 0.490198 -0.022753 0.003005 -0.001510 4 H 0.382889 -0.046820 -0.022753 0.492632 -0.001510 0.003303 5 H -0.044334 0.392744 0.003005 -0.001510 0.490198 -0.022753 6 H -0.046820 0.382889 -0.001510 0.003303 -0.022753 0.492632 7 C -0.079870 0.277539 -0.001007 0.000297 -0.045351 -0.045504 8 C 0.002974 -0.085311 0.000064 0.000133 -0.000133 -0.001327 9 H -0.002282 -0.032422 0.001669 0.000477 0.001724 0.001060 10 H -0.000074 0.002666 0.000001 -0.000003 0.000062 -0.000059 11 H 0.000020 -0.001583 0.000001 0.000007 0.001584 0.000271 12 C 0.277539 -0.079870 -0.045351 -0.045504 -0.001007 0.000297 13 C -0.085311 0.002974 -0.000133 -0.001327 0.000064 0.000133 14 H -0.032422 -0.002282 0.001724 0.001060 0.001669 0.000477 15 H 0.002666 -0.000074 0.000062 -0.000059 0.000001 -0.000003 16 H -0.001583 0.000020 0.001584 0.000271 0.000001 0.000007 7 8 9 10 11 12 1 C -0.079870 0.002974 -0.002282 -0.000074 0.000020 0.277539 2 C 0.277539 -0.085311 -0.032422 0.002666 -0.001583 -0.079870 3 H -0.001007 0.000064 0.001669 0.000001 0.000001 -0.045351 4 H 0.000297 0.000133 0.000477 -0.000003 0.000007 -0.045504 5 H -0.045351 -0.000133 0.001724 0.000062 0.001584 -0.001007 6 H -0.045504 -0.001327 0.001060 -0.000059 0.000271 0.000297 7 C 5.278820 0.540405 0.398196 -0.051049 -0.054113 0.004563 8 C 0.540405 5.213514 -0.038773 0.393662 0.400332 -0.000074 9 H 0.398196 -0.038773 0.446657 -0.001300 0.001977 0.000020 10 H -0.051049 0.393662 -0.001300 0.465117 -0.018968 0.000000 11 H -0.054113 0.400332 0.001977 -0.018968 0.463262 0.000000 12 C 0.004563 -0.000074 0.000020 0.000000 0.000000 5.278820 13 C -0.000074 0.000000 0.000000 0.000000 0.000000 0.540405 14 H 0.000020 0.000000 0.000001 0.000000 0.000000 0.398196 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.051049 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.054113 13 14 15 16 1 C -0.085311 -0.032422 0.002666 -0.001583 2 C 0.002974 -0.002282 -0.000074 0.000020 3 H -0.000133 0.001724 0.000062 0.001584 4 H -0.001327 0.001060 -0.000059 0.000271 5 H 0.000064 0.001669 0.000001 0.000001 6 H 0.000133 0.000477 -0.000003 0.000007 7 C -0.000074 0.000020 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000001 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.540405 0.398196 -0.051049 -0.054113 13 C 5.213514 -0.038773 0.393662 0.400332 14 H -0.038773 0.446657 -0.001300 0.001977 15 H 0.393662 -0.001300 0.465117 -0.018968 16 H 0.400332 0.001977 -0.018968 0.463262 Mulliken charges: 1 1 C -0.452752 2 C -0.452752 3 H 0.224036 4 H 0.236906 5 H 0.224036 6 H 0.236906 7 C -0.222873 8 C -0.425466 9 H 0.222995 10 H 0.209944 11 H 0.207209 12 C -0.222873 13 C -0.425466 14 H 0.222995 15 H 0.209944 16 H 0.207209 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008190 2 C 0.008191 7 C 0.000122 8 C -0.008312 12 C 0.000122 13 C -0.008312 Electronic spatial extent (au): = 948.8990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3386 YY= -35.9930 ZZ= -42.3036 XY= -0.1693 XZ= 0.7875 YZ= 0.7656 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1268 YY= 3.2187 ZZ= -3.0919 XY= -0.1693 XZ= 0.7875 YZ= 0.7656 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1086.3571 YYYY= -104.5913 ZZZZ= -63.6176 XXXY= -10.6687 XXXZ= 18.9091 YYYX= 0.5440 YYYZ= 3.7502 ZZZX= -0.2718 ZZZY= -1.0095 XXYY= -193.3240 XXZZ= -231.2060 YYZZ= -29.9209 XXYZ= 3.6348 YYXZ= 1.0083 ZZXY= 1.4117 N-N= 2.109458806554D+02 E-N=-9.599511017006D+02 KE= 2.311246842576D+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 0.013224560 -0.002196918 -0.034792023 2 6 -0.013224554 0.002196955 0.034792023 3 1 -0.007373843 0.004319988 0.004094407 4 1 -0.000000849 -0.008515171 0.006989968 5 1 0.007373845 -0.004319989 -0.004094409 6 1 0.000000846 0.008515169 -0.006989978 7 6 0.060025981 -0.008485267 -0.008416952 8 6 -0.053945776 0.005088708 -0.005561317 9 1 -0.004656733 0.001476466 -0.001010799 10 1 0.005803489 -0.000223988 0.000581855 11 1 0.004815691 -0.000700256 0.001975753 12 6 -0.060025973 0.008485339 0.008416934 13 6 0.053945724 -0.005089095 0.005561420 14 1 0.004656734 -0.001476460 0.001010798 15 1 -0.005803469 0.000224142 -0.000581895 16 1 -0.004815673 0.000700378 -0.001975785 ------------------------------------------------------------------- Cartesian Forces: Max 0.060025981 RMS 0.018709224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042840189 RMS 0.009138564 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.52786217D-02 EMin= 2.36824117D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04012000 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 0.00914 0.00000 0.02358 0.02358 2.04558 R3 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R4 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R5 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R6 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R7 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 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 0.00286 0.00000 0.00738 0.00738 2.02939 R14 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R15 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 A1 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A2 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 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 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A6 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A7 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A8 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A9 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A10 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A11 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A12 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 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 0.01585 0.00000 0.06735 0.06734 2.16174 A20 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A21 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A22 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A23 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A24 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 D3 1.04720 -0.00061 0.00000 -0.00894 -0.00909 1.03810 D4 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00182 0.00000 0.02154 0.02143 -1.02577 D7 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D8 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 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 -0.52360 0.00255 0.00000 0.05915 0.05902 -0.46458 D13 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D14 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D15 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54207 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 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 D19 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D20 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D21 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54206 D22 -3.14159 -0.00041 0.00000 -0.01074 -0.01078 3.13081 D23 0.00000 -0.00053 0.00000 -0.01353 -0.01357 -0.01357 D24 0.00000 -0.00027 0.00000 -0.00546 -0.00543 -0.00543 D25 3.14159 -0.00039 0.00000 -0.00826 -0.00822 3.13337 D26 -3.14159 0.00041 0.00000 0.01074 0.01077 -3.13082 D27 0.00000 0.00053 0.00000 0.01353 0.01357 0.01357 D28 0.00000 0.00027 0.00000 0.00546 0.00542 0.00542 D29 -3.14159 0.00039 0.00000 0.00826 0.00822 -3.13337 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009139 0.000300 NO Maximum Displacement 0.099880 0.001800 NO RMS Displacement 0.039601 0.001200 NO Predicted change in Energy=-8.207749D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.688886 -2.190842 -0.014873 2 6 0 -2.254116 -1.598757 0.014986 3 1 0 -4.374259 -1.493104 0.449000 4 1 0 -3.697717 -3.112623 0.557229 5 1 0 -1.568742 -2.296495 -0.448887 6 1 0 -2.245285 -0.676976 -0.557117 7 6 0 -1.765597 -1.315619 1.431041 8 6 0 -0.508824 -1.408382 1.804351 9 1 0 -2.507827 -1.020016 2.148667 10 1 0 -0.208212 -1.189920 2.810876 11 1 0 0.251753 -1.708706 1.109804 12 6 0 -4.177405 -2.473980 -1.430928 13 6 0 -5.434177 -2.381218 -1.804238 14 1 0 -3.435174 -2.769583 -2.148554 15 1 0 -5.734789 -2.599678 -2.810763 16 1 0 -6.194754 -2.080892 -1.109691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552424 0.000000 3 H 1.082476 2.166689 0.000000 4 H 1.084924 2.160972 1.758484 0.000000 5 H 2.166689 1.082476 3.053288 2.492161 0.000000 6 H 2.160972 1.084924 2.492161 3.046917 1.758484 7 C 2.560414 1.524476 2.793031 2.779542 2.129553 8 C 3.746280 2.506813 4.097040 3.824759 2.643720 9 H 2.728853 2.225288 2.568316 2.885743 3.042790 10 H 4.593668 3.488534 4.798575 4.577374 3.701568 11 H 4.126256 2.736803 4.677942 4.227840 2.467634 12 C 1.524476 2.560414 2.129553 2.142600 2.793031 13 C 2.506813 3.746279 2.643720 3.021055 4.097040 14 H 2.225288 2.728853 3.042790 2.740050 2.568316 15 H 3.488534 4.593668 3.701568 3.969402 4.798575 16 H 2.736803 4.126256 2.467634 3.174632 4.677941 6 7 8 9 10 6 H 0.000000 7 C 2.142600 0.000000 8 C 3.021055 1.314322 0.000000 9 H 2.740050 1.073907 2.065283 0.000000 10 H 3.969401 2.084512 1.072933 2.399087 0.000000 11 H 3.174632 2.080243 1.072879 3.028006 1.836941 12 C 2.779542 3.917841 5.006097 4.208919 5.949470 13 C 3.824759 5.006097 6.182833 5.103122 7.073130 14 H 2.885743 4.208919 5.103122 4.731498 6.124097 15 H 4.577373 5.949470 7.073130 6.124097 8.008326 16 H 4.227840 5.163177 6.424462 5.033467 7.211336 11 12 13 14 15 11 H 0.000000 12 C 5.163177 0.000000 13 C 6.424462 1.314322 0.000000 14 H 5.033467 1.073907 2.065283 0.000000 15 H 7.211336 2.084512 1.072933 2.399087 0.000000 16 H 6.828041 2.080243 1.072879 3.028006 1.836941 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.618239 0.396741 -0.250762 2 6 0 -0.618239 -0.396741 0.250762 3 1 0 0.723619 1.302451 0.332624 4 1 0 0.458293 0.672841 -1.287703 5 1 0 -0.723619 -1.302451 -0.332624 6 1 0 -0.458293 -0.672841 1.287703 7 6 0 -1.912591 0.400635 0.137312 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 -0.246617 12 6 0 1.912592 -0.400635 -0.137312 13 6 0 3.086559 0.139233 0.103073 14 1 0 1.838847 -1.463816 -0.269545 15 1 0 3.974190 -0.460309 0.165084 16 1 0 3.187526 1.197661 0.246618 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162856 1.2881835 1.2438667 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2487299851 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\ir511\Desktop\Phys-comp\react-app linkage\react-app linkage_new.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 0.003138052 0.000065439 -0.006402036 2 6 -0.003138061 -0.000065472 0.006402040 3 1 -0.000691793 -0.000425904 0.003140839 4 1 0.000132026 -0.000315172 0.001127287 5 1 0.000691793 0.000425903 -0.003140840 6 1 -0.000132021 0.000315177 -0.001127276 7 6 -0.003056143 -0.001893587 -0.005421158 8 6 -0.001425142 -0.000766040 0.000542538 9 1 -0.002409272 0.001719322 -0.000206026 10 1 0.002097426 -0.000117242 -0.000587881 11 1 0.002989187 -0.000306034 0.001352879 12 6 0.003056149 0.001893623 0.005421149 13 6 0.001425157 0.000766143 -0.000542568 14 1 0.002409268 -0.001719347 0.000206032 15 1 -0.002097435 0.000117199 0.000587892 16 1 -0.002989192 0.000305991 -0.001352869 ------------------------------------------------------------------- Cartesian Forces: Max 0.006402040 RMS 0.002348741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004843761 RMS 0.001850572 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.16D-03 DEPred=-8.21D-03 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 5.0454D-01 8.1820D-01 Trust test= 9.94D-01 RLast= 2.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01243 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03992 Eigenvalues --- 0.03997 0.05280 0.05322 0.09184 0.09220 Eigenvalues --- 0.12744 0.12789 0.14673 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.20961 0.22000 Eigenvalues --- 0.22014 0.23579 0.27788 0.28519 0.29063 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37419 Eigenvalues --- 0.53930 0.60647 RFO step: Lambda=-2.53124869D-03 EMin= 2.34634020D-03 Quartic linear search produced a step of 0.05130. Iteration 1 RMS(Cart)= 0.08693797 RMS(Int)= 0.00282821 Iteration 2 RMS(Cart)= 0.00384257 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 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R3 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R4 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R5 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R6 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R7 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 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 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R14 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R15 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 A1 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A2 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 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 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A6 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A7 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A8 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A9 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A10 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A11 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A12 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 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 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A20 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A21 2.08347 0.00063 -0.00056 0.00558 0.00499 2.08847 A22 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A23 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A24 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.07772 -0.00087 -0.00157 -0.01662 -0.01818 -1.09590 D3 1.03810 -0.00105 -0.00047 -0.01943 -0.01989 1.01821 D4 1.07772 0.00087 0.00157 0.01662 0.01818 1.09590 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02577 -0.00018 0.00110 -0.00281 -0.00171 -1.02748 D7 -1.03810 0.00105 0.00047 0.01943 0.01989 -1.01821 D8 1.02577 0.00018 -0.00110 0.00281 0.00171 1.02748 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -0.46458 0.00049 0.00303 0.15320 0.15625 -0.30833 D13 2.68223 0.00071 0.00330 0.16791 0.17114 2.85337 D14 1.59430 0.00087 0.00121 0.15104 0.15230 1.74661 D15 -1.54207 0.00108 0.00147 0.16575 0.16719 -1.37487 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 0.46458 -0.00049 -0.00303 -0.15320 -0.15625 0.30833 D19 -2.68223 -0.00071 -0.00330 -0.16791 -0.17114 -2.85337 D20 -1.59430 -0.00087 -0.00121 -0.15104 -0.15230 -1.74661 D21 1.54206 -0.00108 -0.00147 -0.16575 -0.16719 1.37487 D22 3.13081 -0.00041 -0.00055 -0.01803 -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 0.01357 0.00028 0.00070 0.01346 0.01422 0.02779 D28 0.00542 0.00018 0.00028 0.00290 0.00312 0.00855 D29 -3.13337 0.00006 0.00042 -0.00167 -0.00131 -3.13468 Item Value Threshold Converged? Maximum Force 0.004844 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.219276 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 -3.664320 -2.236638 -0.000058 2 6 0 -2.278681 -1.552961 0.000171 3 1 0 -4.376301 -1.605188 0.522516 4 1 0 -3.591191 -3.173234 0.547538 5 1 0 -1.566700 -2.184412 -0.522403 6 1 0 -2.351810 -0.616365 -0.547425 7 6 0 -1.777497 -1.278596 1.402225 8 6 0 -0.535367 -1.445152 1.800378 9 1 0 -2.513291 -0.903981 2.093976 10 1 0 -0.226626 -1.210002 2.800936 11 1 0 0.226877 -1.822408 1.142802 12 6 0 -4.165504 -2.511003 -1.402112 13 6 0 -5.407634 -2.344448 -1.800265 14 1 0 -3.429710 -2.885619 -2.093863 15 1 0 -5.716376 -2.579598 -2.800823 16 1 0 -6.169878 -1.967192 -1.142689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545124 0.000000 3 H 1.085693 2.162310 0.000000 4 H 1.087391 2.155824 1.753794 0.000000 5 H 2.162310 1.085693 3.053067 2.494214 0.000000 6 H 2.155824 1.087391 2.494214 3.045091 1.753794 7 C 2.538571 1.514008 2.763030 2.758555 2.137552 8 C 3.695723 2.508289 4.051089 3.727457 2.646783 9 H 2.736022 2.204595 2.536135 2.950059 3.062838 10 H 4.551625 3.488960 4.750492 4.500265 3.713469 11 H 4.076657 2.766953 4.649859 4.093496 2.474040 12 C 1.514008 2.538571 2.137552 2.137644 2.763030 13 C 2.508289 3.695723 2.646783 3.081968 4.051089 14 H 2.204595 2.736022 3.062838 2.661915 2.536136 15 H 3.488960 4.551625 3.713469 4.010029 4.750493 16 H 2.766953 4.076657 2.474040 3.310745 4.649860 6 7 8 9 10 6 H 0.000000 7 C 2.137644 0.000000 8 C 3.081968 1.314973 0.000000 9 H 2.661916 1.077149 2.071534 0.000000 10 H 4.010029 2.089569 1.073188 2.412941 0.000000 11 H 3.310745 2.092976 1.075055 3.042493 1.824860 12 C 2.758555 3.884033 4.956801 4.187476 5.905335 13 C 3.727457 4.956801 6.124733 5.061351 7.021457 14 H 2.950059 4.187477 5.061351 4.722785 6.084940 15 H 4.500265 5.905335 7.021458 6.084940 7.961963 16 H 4.093497 5.122867 6.378235 4.997704 7.172710 11 12 13 14 15 11 H 0.000000 12 C 5.122867 0.000000 13 C 6.378235 1.314973 0.000000 14 H 4.997704 1.077149 2.071534 0.000000 15 H 7.172710 2.089569 1.073188 2.412941 0.000000 16 H 6.794330 2.092976 1.075055 3.042493 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.598169 0.369612 -0.320051 2 6 0 -0.598169 -0.369612 0.320051 3 1 0 0.699684 1.349983 0.135250 4 1 0 0.391499 0.517551 -1.377322 5 1 0 -0.699684 -1.349983 -0.135249 6 1 0 -0.391499 -0.517551 1.377322 7 6 0 -1.893882 0.397624 0.162899 8 6 0 -3.056347 -0.145196 -0.125498 9 1 0 -1.827063 1.460702 0.323060 10 1 0 -3.951278 0.442459 -0.199600 11 1 0 -3.163817 -1.200779 -0.298532 12 6 0 1.893882 -0.397624 -0.162899 13 6 0 3.056347 0.145197 0.125498 14 1 0 1.827063 -1.460702 -0.323060 15 1 0 3.951279 -0.442459 0.199600 16 1 0 3.163817 1.200779 0.298532 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5869090 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 211.9260057968 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\ir511\Desktop\Phys-comp\react-app linkage\react-app linkage_new.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) = -231.690495144 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001270145 0.000022843 -0.000599071 2 6 0.001270153 -0.000022811 0.000599066 3 1 -0.000133611 -0.001114220 0.000297859 4 1 0.000504886 0.000317620 -0.000394812 5 1 0.000133610 0.001114222 -0.000297858 6 1 -0.000504890 -0.000317623 0.000394801 7 6 -0.001739103 0.000832740 -0.001941807 8 6 0.001158844 -0.001206997 0.000705846 9 1 0.000365291 0.000920941 -0.000302735 10 1 0.000056308 -0.000358096 0.000218186 11 1 -0.000190587 0.000231550 0.000142849 12 6 0.001739092 -0.000832794 0.001941822 13 6 -0.001158860 0.001206922 -0.000705821 14 1 -0.000365283 -0.000920912 0.000302728 15 1 -0.000056299 0.000358131 -0.000218196 16 1 0.000190594 -0.000231514 -0.000142859 ------------------------------------------------------------------- Cartesian Forces: Max 0.001941822 RMS 0.000816023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001459752 RMS 0.000504083 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.04D-03 DEPred=-1.73D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.62D-01 DXNew= 8.4853D-01 1.6850D+00 Trust test= 1.18D+00 RLast= 5.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00237 0.00237 0.01259 0.01313 Eigenvalues --- 0.02681 0.02681 0.02682 0.02767 0.04000 Eigenvalues --- 0.04004 0.05332 0.05348 0.09113 0.09251 Eigenvalues --- 0.12712 0.12807 0.15851 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16463 0.21002 0.21970 Eigenvalues --- 0.22001 0.23527 0.27445 0.28519 0.30722 Eigenvalues --- 0.37178 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37319 0.37854 Eigenvalues --- 0.53930 0.59874 RFO step: Lambda=-1.38464933D-03 EMin= 1.23155016D-03 Quartic linear search produced a step of 0.86699. Iteration 1 RMS(Cart)= 0.10845456 RMS(Int)= 0.03608777 Iteration 2 RMS(Cart)= 0.04752572 RMS(Int)= 0.00079848 Iteration 3 RMS(Cart)= 0.00110401 RMS(Int)= 0.00003916 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 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R3 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R4 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R5 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R6 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R7 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 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 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R14 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R15 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 A1 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A2 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 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 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A6 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A7 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A8 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A9 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A10 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A11 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A12 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 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 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A20 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A21 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A22 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A23 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A24 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.09590 -0.00003 -0.01576 0.00536 -0.01040 -1.10630 D3 1.01821 -0.00014 -0.01725 0.00330 -0.01394 1.00427 D4 1.09590 0.00003 0.01576 -0.00536 0.01040 1.10630 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02748 -0.00011 -0.00148 -0.00206 -0.00354 -1.03102 D7 -1.01821 0.00014 0.01725 -0.00330 0.01394 -1.00427 D8 1.02748 0.00011 0.00148 0.00206 0.00354 1.03102 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 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 -0.30833 0.00094 0.13547 0.16696 0.30242 -0.00591 D13 2.85337 0.00066 0.14838 0.12746 0.27583 3.12920 D14 1.74661 0.00084 0.13204 0.16496 0.29702 2.04362 D15 -1.37487 0.00055 0.14495 0.12547 0.27042 -1.10445 D16 2.42967 -0.00079 -0.12850 -0.16485 -0.29335 2.13632 D17 -0.73204 -0.00051 -0.14141 -0.12536 -0.26676 -0.99880 D18 0.30833 -0.00094 -0.13547 -0.16696 -0.30242 0.00591 D19 -2.85337 -0.00066 -0.14838 -0.12747 -0.27583 -3.12920 D20 -1.74661 -0.00084 -0.13204 -0.16496 -0.29701 -2.04362 D21 1.37487 -0.00055 -0.14495 -0.12547 -0.27042 1.10445 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 0.02779 -0.00026 0.01233 -0.02984 -0.01750 0.01029 D28 0.00855 -0.00018 0.00271 -0.00281 -0.00011 0.00844 D29 -3.13468 0.00003 -0.00113 0.01128 0.01014 -3.12454 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.407166 0.001800 NO RMS Displacement 0.154835 0.001200 NO Predicted change in Energy=-1.940810D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.616057 -2.320123 0.022179 2 6 0 -2.326945 -1.469476 -0.022065 3 1 0 -4.368016 -1.808556 0.616692 4 1 0 -3.396908 -3.259543 0.525221 5 1 0 -1.574986 -1.981044 -0.616579 6 1 0 -2.546094 -0.530057 -0.525108 7 6 0 -1.794591 -1.186241 1.357578 8 6 0 -0.591902 -1.501331 1.790221 9 1 0 -2.486322 -0.688518 2.018490 10 1 0 -0.266672 -1.271680 2.787366 11 1 0 0.126485 -2.011443 1.173554 12 6 0 -4.148410 -2.603359 -1.357465 13 6 0 -5.351099 -2.288268 -1.790108 14 1 0 -3.456679 -3.101081 -2.018377 15 1 0 -5.676329 -2.517918 -2.787253 16 1 0 -6.069486 -1.778156 -1.173441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545111 0.000000 3 H 1.086549 2.165400 0.000000 4 H 1.087928 2.156080 1.748366 0.000000 5 H 2.165400 1.086549 3.058059 2.501533 0.000000 6 H 2.156080 1.087928 2.501533 3.045845 1.748365 7 C 2.527196 1.505669 2.749309 2.749331 2.139447 8 C 3.597486 2.509137 3.966181 3.543951 2.643721 9 H 2.814906 2.190699 2.600057 3.109532 3.073230 10 H 4.468095 3.489520 4.671304 4.343648 3.715067 11 H 3.927794 2.782544 4.533409 3.793730 2.469919 12 C 1.505669 2.527196 2.139447 2.130690 2.749309 13 C 2.509137 3.597486 2.643721 3.181664 3.966181 14 H 2.190699 2.814906 3.073230 2.549230 2.600056 15 H 3.489520 4.468095 3.715067 4.088796 4.671304 16 H 2.782544 3.927794 2.469919 3.496089 4.533408 6 7 8 9 10 6 H 0.000000 7 C 2.130690 0.000000 8 C 3.181664 1.316405 0.000000 9 H 2.549230 1.078436 2.074029 0.000000 10 H 4.088796 2.094309 1.073691 2.420350 0.000000 11 H 3.496088 2.098894 1.075440 3.048083 1.818299 12 C 2.749331 3.862660 4.875565 4.222111 5.832742 13 C 3.543951 4.875565 6.007327 5.027083 6.916510 14 H 3.109532 4.222111 5.027083 4.801911 6.051283 15 H 4.343647 5.832742 6.916510 6.051282 7.867266 16 H 3.793729 5.003114 6.234087 4.920854 7.043945 11 12 13 14 15 11 H 0.000000 12 C 5.003114 0.000000 13 C 6.234088 1.316405 0.000000 14 H 4.920854 1.078436 2.074029 0.000000 15 H 7.043945 2.094309 1.073691 2.420350 0.000000 16 H 6.629696 2.098894 1.075440 3.048083 1.818299 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.561943 0.265320 -0.458985 2 6 0 -0.561943 -0.265320 0.458985 3 1 0 0.664555 1.338505 -0.323578 4 1 0 0.272919 0.100969 -1.494862 5 1 0 -0.664555 -1.338505 0.323578 6 1 0 -0.272919 -0.100969 1.494862 7 6 0 -1.875335 0.420370 0.190904 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 -0.328861 11 1 0 -3.057961 -1.248530 -0.279759 12 6 0 1.875335 -0.420370 -0.190904 13 6 0 2.994273 0.182665 0.151510 14 1 0 1.856757 -1.493881 -0.292164 15 1 0 3.903240 -0.360600 0.328863 16 1 0 3.057960 1.248530 0.279759 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8481218 1.3424843 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 212.7512953886 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\ir511\Desktop\Phys-comp\react-app linkage\react-app linkage_new.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) = -231.692174746 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 -0.003244443 -0.001623844 0.004035288 2 6 0.003244424 0.001623791 -0.004035281 3 1 0.000286911 -0.000107640 -0.001166550 4 1 0.000928493 0.000925043 -0.000633523 5 1 -0.000286910 0.000107637 0.001166549 6 1 -0.000928487 -0.000925039 0.000633540 7 6 -0.000112170 0.000502317 0.002476617 8 6 0.000755113 -0.001569854 0.000464538 9 1 0.001365890 0.000325772 -0.000199135 10 1 -0.001042184 0.000370467 0.000139000 11 1 -0.001085231 0.000858914 -0.001041440 12 6 0.000112201 -0.000502217 -0.002476652 13 6 -0.000755078 0.001569943 -0.000464574 14 1 -0.001365908 -0.000325819 0.000199149 15 1 0.001042165 -0.000370514 -0.000138983 16 1 0.001085213 -0.000858958 0.001041456 ------------------------------------------------------------------- Cartesian Forces: Max 0.004035288 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 0.002317649 RMS 0.000813543 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=-1.11531998D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29900 -0.29900 Iteration 1 RMS(Cart)= 0.07699606 RMS(Int)= 0.00211502 Iteration 2 RMS(Cart)= 0.00283410 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 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R3 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R4 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R5 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R6 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R7 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 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 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R14 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R15 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 A1 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A2 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 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 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A6 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A7 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A8 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A9 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A10 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A11 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A12 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 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 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A20 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A21 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A22 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A23 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A24 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.10630 0.00036 -0.00311 0.00817 0.00505 -1.10125 D3 1.00427 0.00052 -0.00417 0.01041 0.00624 1.01051 D4 1.10630 -0.00036 0.00311 -0.00817 -0.00505 1.10125 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.03102 0.00016 -0.00106 0.00224 0.00119 -1.02983 D7 -1.00427 -0.00052 0.00417 -0.01041 -0.00624 -1.01051 D8 1.03102 -0.00016 0.00106 -0.00224 -0.00119 1.02983 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.13632 0.00012 0.08771 0.05606 0.14374 -1.99257 D11 0.99880 0.00015 0.07976 0.07028 0.15004 1.14883 D12 -0.00591 -0.00005 0.09042 0.04729 0.13770 0.13178 D13 3.12920 -0.00002 0.08247 0.06151 0.14399 -3.00999 D14 2.04362 0.00062 0.08881 0.06133 0.15015 2.19377 D15 -1.10445 0.00064 0.08086 0.07555 0.15644 -0.94801 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 0.00591 0.00005 -0.09042 -0.04729 -0.13770 -0.13179 D19 -3.12920 0.00002 -0.08247 -0.06150 -0.14399 3.01000 D20 -2.04362 -0.00062 -0.08881 -0.06133 -0.15015 -2.19377 D21 1.10445 -0.00064 -0.08086 -0.07555 -0.15644 0.94802 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 0.03116 -3.12748 D26 -3.13992 -0.00006 -0.00830 0.01047 0.00216 -3.13776 D27 0.01029 -0.00059 -0.00523 -0.01935 -0.02460 -0.01431 D28 0.00844 -0.00009 -0.00003 -0.00440 -0.00441 0.00403 D29 -3.12454 -0.00062 0.00303 -0.03422 -0.03117 3.12748 Item Value Threshold Converged? Maximum Force 0.002318 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.211118 0.001800 NO RMS Displacement 0.077210 0.001200 NO Predicted change in Energy=-3.346124D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.589743 -2.359971 0.031660 2 6 0 -2.353258 -1.429627 -0.031547 3 1 0 -4.355298 -1.903171 0.651047 4 1 0 -3.295224 -3.289661 0.510942 5 1 0 -1.587702 -1.886428 -0.650935 6 1 0 -2.647777 -0.499938 -0.510829 7 6 0 -1.807007 -1.145594 1.344031 8 6 0 -0.630893 -1.535713 1.786347 9 1 0 -2.456808 -0.576799 1.988709 10 1 0 -0.290688 -1.301366 2.777212 11 1 0 0.052960 -2.093477 1.172520 12 6 0 -4.135994 -2.644005 -1.343918 13 6 0 -5.312108 -2.253886 -1.786234 14 1 0 -3.486194 -3.212801 -1.988596 15 1 0 -5.652314 -2.488235 -2.777098 16 1 0 -5.995962 -1.696123 -1.172407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548687 0.000000 3 H 1.085533 2.167567 0.000000 4 H 1.086635 2.154372 1.750926 0.000000 5 H 2.167567 1.085533 3.058599 2.496928 0.000000 6 H 2.154372 1.086635 2.496928 3.040684 1.750926 7 C 2.524912 1.507077 2.747351 2.739681 2.139350 8 C 3.537389 2.506498 3.910899 3.435353 2.641747 9 H 2.879807 2.195330 2.674485 3.200993 3.072164 10 H 4.420686 3.487087 4.626424 4.256352 3.711702 11 H 3.826469 2.771346 4.443073 3.616473 2.461632 12 C 1.507077 2.524912 2.139350 2.136416 2.747351 13 C 2.506498 3.537390 2.641747 3.227642 3.910899 14 H 2.195330 2.879808 3.072164 2.508001 2.674486 15 H 3.487087 4.420687 3.711702 4.124242 4.626426 16 H 2.771346 3.826470 2.461632 3.559075 4.443073 6 7 8 9 10 6 H 0.000000 7 C 2.136416 0.000000 8 C 3.227642 1.315706 0.000000 9 H 2.508002 1.077673 2.072301 0.000000 10 H 4.124242 2.092247 1.073532 2.416363 0.000000 11 H 3.559075 2.094607 1.074960 3.043914 1.822243 12 C 2.739681 3.859337 4.828313 4.266077 5.794201 13 C 3.435353 4.828313 5.932359 5.021509 6.851788 14 H 3.200994 4.266078 5.021510 4.881301 6.047956 15 H 4.256353 5.794202 6.851788 6.047956 7.810637 16 H 3.616474 4.917609 6.128941 4.875567 6.950214 11 12 13 14 15 11 H 0.000000 12 C 4.917609 0.000000 13 C 6.128941 1.315706 0.000000 14 H 4.875567 1.077673 2.072301 0.000000 15 H 6.950214 2.092247 1.073532 2.416363 0.000000 16 H 6.499695 2.094607 1.074960 3.043914 1.822243 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541624 0.153556 -0.531669 2 6 0 -0.541624 -0.153556 0.531669 3 1 0 0.642733 1.228347 -0.645611 4 1 0 0.208071 -0.244943 -1.485984 5 1 0 -0.642733 -1.228347 0.645611 6 1 0 -0.208072 0.244943 1.485984 7 6 0 -1.868335 0.456010 0.158111 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 -0.400154 11 1 0 -2.976736 -1.297180 -0.133698 12 6 0 1.868335 -0.456010 -0.158111 13 6 0 2.954307 0.222505 0.144154 14 1 0 1.893087 -1.533349 -0.147776 15 1 0 3.875692 -0.265334 0.400152 16 1 0 2.976736 1.297180 0.133697 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9220198 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 213.1938091232 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\ir511\Desktop\Phys-comp\react-app linkage\react-app linkage_new.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 -0.001499653 -0.000874511 0.001657614 2 6 0.001499702 0.000874631 -0.001657630 3 1 0.000195775 0.000166620 -0.000606647 4 1 -0.000012844 0.000506023 -0.000472899 5 1 -0.000195777 -0.000166614 0.000606649 6 1 0.000012829 -0.000506034 0.000472864 7 6 -0.000030188 0.002088846 0.000628282 8 6 0.001452849 0.000302087 -0.000097758 9 1 0.000171754 -0.000823138 0.000153395 10 1 -0.000613908 -0.000395118 0.000241075 11 1 -0.000629163 -0.000199361 -0.000221086 12 6 0.000030104 -0.002089063 -0.000628199 13 6 -0.001452929 -0.000302265 0.000097835 14 1 -0.000171710 0.000823236 -0.000153434 15 1 0.000613954 0.000395211 -0.000241113 16 1 0.000629203 0.000199451 0.000221052 ------------------------------------------------------------------- Cartesian Forces: Max 0.002089063 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 0.002032728 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 0.60388 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.48872280D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86287 0.14353 -0.00640 Iteration 1 RMS(Cart)= 0.00877879 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 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R3 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R4 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R5 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R6 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R7 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 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 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R14 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R15 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 A1 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A2 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 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 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A6 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A7 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A8 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A9 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A10 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A11 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A12 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 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 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A20 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A21 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A22 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A23 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A24 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.10125 0.00018 -0.00076 0.00452 0.00376 -1.09749 D3 1.01051 0.00018 -0.00095 0.00518 0.00424 1.01475 D4 1.10125 -0.00018 0.00076 -0.00452 -0.00376 1.09749 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.02983 0.00001 -0.00019 0.00066 0.00047 -1.02936 D7 -1.01051 -0.00018 0.00095 -0.00518 -0.00423 -1.01475 D8 1.02983 -0.00001 0.00019 -0.00066 -0.00047 1.02936 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -1.99257 0.00020 -0.01783 0.02822 0.01039 -1.98218 D11 1.14883 -0.00031 -0.01887 0.00047 -0.01840 1.13043 D12 0.13178 0.00012 -0.01695 0.02347 0.00653 0.13832 D13 -3.00999 -0.00039 -0.01798 -0.00427 -0.02226 -3.03226 D14 2.19377 0.00025 -0.01869 0.03027 0.01159 2.20536 D15 -0.94801 -0.00027 -0.01972 0.00253 -0.01720 -0.96522 D16 1.99257 -0.00020 0.01783 -0.02822 -0.01039 1.98218 D17 -1.14883 0.00031 0.01887 -0.00048 0.01840 -1.13043 D18 -0.13179 -0.00012 0.01695 -0.02347 -0.00653 -0.13832 D19 3.01000 0.00039 0.01798 0.00427 0.02226 3.03225 D20 -2.19377 -0.00025 0.01869 -0.03027 -0.01159 -2.20536 D21 0.94802 0.00027 0.01972 -0.00253 0.01720 0.96521 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 -0.02113 3.13457 D26 -3.13776 -0.00084 -0.00047 -0.03006 -0.03051 3.11491 D27 -0.01431 0.00003 0.00326 -0.01205 -0.00877 -0.02308 D28 0.00403 -0.00030 0.00060 -0.00120 -0.00061 0.00342 D29 3.12748 0.00057 0.00434 0.01681 0.02114 -3.13457 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.026634 0.001800 NO RMS Displacement 0.008839 0.001200 NO Predicted change in Energy=-9.020784D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.589705 -2.362262 0.035715 2 6 0 -2.353296 -1.427337 -0.035602 3 1 0 -4.355749 -1.900727 0.649820 4 1 0 -3.291199 -3.286609 0.520479 5 1 0 -1.587253 -1.888873 -0.649707 6 1 0 -2.651802 -0.502990 -0.520366 7 6 0 -1.806031 -1.133823 1.339878 8 6 0 -0.631597 -1.531104 1.781722 9 1 0 -2.460467 -0.578748 1.990792 10 1 0 -0.299050 -1.315458 2.779220 11 1 0 0.046384 -2.092283 1.164818 12 6 0 -4.136970 -2.655777 -1.339764 13 6 0 -5.311404 -2.258495 -1.781609 14 1 0 -3.482534 -3.210851 -1.990680 15 1 0 -5.643950 -2.474140 -2.779107 16 1 0 -5.989385 -1.697317 -1.164705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551734 0.000000 3 H 1.084879 2.168805 0.000000 4 H 1.085596 2.155407 1.752332 0.000000 5 H 2.168805 1.084879 3.058346 2.495282 0.000000 6 H 2.155407 1.085596 2.495282 3.039855 1.752332 7 C 2.528122 1.509170 2.750524 2.740735 2.139255 8 C 3.534086 2.505530 3.909876 3.427246 2.636877 9 H 2.877226 2.199514 2.671690 3.191308 3.074275 10 H 4.410332 3.486497 4.618841 4.235600 3.707534 11 H 3.816924 2.764349 4.436292 3.602922 2.450029 12 C 1.509170 2.528122 2.139255 2.138641 2.750524 13 C 2.505530 3.534086 2.636877 3.230767 3.909875 14 H 2.199514 2.877226 3.074275 2.519576 2.671689 15 H 3.486497 4.410332 3.707534 4.133136 4.618840 16 H 2.764349 3.816923 2.450029 3.556108 4.436292 6 7 8 9 10 6 H 0.000000 7 C 2.138641 0.000000 8 C 3.230767 1.316189 0.000000 9 H 2.519576 1.077072 2.072548 0.000000 10 H 4.133136 2.091815 1.073356 2.415798 0.000000 11 H 3.556108 2.093020 1.074779 3.042585 1.824576 12 C 2.740735 3.863950 4.826615 4.268176 5.787238 13 C 3.427246 4.826614 5.926805 5.018008 6.842088 14 H 3.191308 4.268175 5.018008 4.881056 6.039787 15 H 4.235599 5.787237 6.842088 6.039787 7.797788 16 H 3.602922 4.908249 6.116776 4.864321 6.933994 11 12 13 14 15 11 H 0.000000 12 C 4.908249 0.000000 13 C 6.116776 1.316189 0.000000 14 H 4.864321 1.077072 2.072548 0.000000 15 H 6.933993 2.091815 1.073356 2.415798 0.000000 16 H 6.481757 2.093020 1.074779 3.042585 1.824576 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.540491 0.154145 -0.534863 2 6 0 -0.540491 -0.154145 0.534863 3 1 0 0.643983 1.228587 -0.643606 4 1 0 0.201470 -0.242371 -1.486892 5 1 0 -0.643983 -1.228587 0.643606 6 1 0 -0.201469 0.242371 1.486892 7 6 0 -1.869413 0.458580 0.165907 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 -0.422458 11 1 0 -2.966315 -1.298592 -0.133900 12 6 0 1.869413 -0.458581 -0.165907 13 6 0 2.951443 0.223958 0.143457 14 1 0 1.892253 -1.535059 -0.138383 15 1 0 3.867096 -0.261666 0.422459 16 1 0 2.966315 1.298592 0.133900 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7947187 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 213.1578610251 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\ir511\Desktop\Phys-comp\react-app linkage\react-app linkage_new.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) = -231.692520657 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000563757 -0.000878596 0.000373743 2 6 0.000563729 0.000878528 -0.000373737 3 1 -0.000028396 -0.000007293 -0.000173108 4 1 -0.000018610 0.000043982 0.000067717 5 1 0.000028397 0.000007290 0.000173108 6 1 0.000018618 -0.000043978 -0.000067700 7 6 -0.000357433 -0.000862430 0.000239148 8 6 -0.000106253 -0.000326323 0.000071722 9 1 0.000157753 0.000196591 -0.000191816 10 1 0.000133528 0.000272806 -0.000074229 11 1 -0.000021305 0.000221417 -0.000064024 12 6 0.000357486 0.000862567 -0.000239192 13 6 0.000106280 0.000326389 -0.000071752 14 1 -0.000157775 -0.000196648 0.000191837 15 1 -0.000133549 -0.000272849 0.000074244 16 1 0.000021289 -0.000221453 0.000064039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000878596 RMS 0.000327274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000552703 RMS 0.000150748 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=-5.94968139D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75795 0.28975 -0.14796 0.10026 Iteration 1 RMS(Cart)= 0.01253623 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 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R3 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R4 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R5 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R6 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R7 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 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 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R14 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R15 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 A1 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A2 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 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 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A6 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A7 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A8 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A9 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A10 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A11 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A12 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 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 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A20 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A21 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A22 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A23 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A24 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.09749 0.00007 0.00037 0.00072 0.00109 -1.09640 D3 1.01475 0.00014 0.00067 0.00148 0.00215 1.01690 D4 1.09749 -0.00007 -0.00037 -0.00072 -0.00109 1.09640 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.02936 0.00007 0.00030 0.00076 0.00106 -1.02830 D7 -1.01475 -0.00014 -0.00067 -0.00148 -0.00215 -1.01690 D8 1.02936 -0.00007 -0.00030 -0.00076 -0.00106 1.02830 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.98218 -0.00015 -0.02507 0.00000 -0.02507 -2.00725 D11 1.13043 0.00012 -0.01513 0.00144 -0.01369 1.11674 D12 0.13832 -0.00018 -0.02533 -0.00076 -0.02609 0.11223 D13 -3.03226 0.00009 -0.01540 0.00068 -0.01471 -3.04697 D14 2.20536 -0.00015 -0.02542 -0.00111 -0.02653 2.17883 D15 -0.96522 0.00012 -0.01549 0.00034 -0.01515 -0.98036 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 -0.13832 0.00018 0.02533 0.00076 0.02609 -0.11223 D19 3.03225 -0.00009 0.01540 -0.00068 0.01471 3.04697 D20 -2.20536 0.00015 0.02542 0.00111 0.02653 -2.17883 D21 0.96521 -0.00012 0.01549 -0.00034 0.01515 0.98036 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 0.00064 -0.00277 D25 3.13457 0.00032 0.00762 -0.00052 0.00710 -3.14151 D26 3.11491 0.00041 0.01027 0.00090 0.01117 3.12608 D27 -0.02308 -0.00003 0.00270 0.00201 0.00471 -0.01837 D28 0.00342 0.00013 -0.00005 -0.00059 -0.00065 0.00277 D29 -3.13457 -0.00032 -0.00762 0.00052 -0.00711 3.14151 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.032699 0.001800 NO RMS Displacement 0.012525 0.001200 NO Predicted change in Energy=-1.468060D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.594596 -2.356742 0.032962 2 6 0 -2.348405 -1.432858 -0.032850 3 1 0 -4.360321 -1.886692 0.640736 4 1 0 -3.308502 -3.283231 0.520989 5 1 0 -1.582681 -1.902907 -0.640623 6 1 0 -2.634499 -0.506368 -0.520876 7 6 0 -1.805549 -1.143041 1.345212 8 6 0 -0.625813 -1.528132 1.783908 9 1 0 -2.463085 -0.592739 1.996743 10 1 0 -0.291964 -1.307549 2.779918 11 1 0 0.057383 -2.078672 1.163406 12 6 0 -4.137452 -2.646559 -1.345099 13 6 0 -5.317188 -2.261467 -1.783795 14 1 0 -3.479916 -3.196861 -1.996630 15 1 0 -5.651037 -2.482050 -2.779806 16 1 0 -6.000384 -1.710927 -1.163294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552702 0.000000 3 H 1.084744 2.169674 0.000000 4 H 1.085543 2.156944 1.752422 0.000000 5 H 2.169674 1.084744 3.058991 2.496617 0.000000 6 H 2.156944 1.085543 2.496617 3.041502 1.752422 7 C 2.528983 1.509219 2.752483 2.742011 2.137898 8 C 3.544866 2.505396 3.921983 3.445599 2.633325 9 H 2.872013 2.199590 2.666941 3.182975 3.073655 10 H 4.421985 3.486591 4.632821 4.255065 3.704120 11 H 3.833037 2.763317 4.452656 3.632195 2.444427 12 C 1.509219 2.528983 2.137898 2.138877 2.752483 13 C 2.505396 3.544866 2.633325 3.223484 3.921983 14 H 2.199590 2.872013 3.073655 2.524926 2.666941 15 H 3.486591 4.421985 3.704120 4.126089 4.632821 16 H 2.763317 3.833037 2.444427 3.543328 4.452656 6 7 8 9 10 6 H 0.000000 7 C 2.138877 0.000000 8 C 3.223484 1.316254 0.000000 9 H 2.524926 1.076884 2.072638 0.000000 10 H 4.126089 2.091981 1.073382 2.416213 0.000000 11 H 3.543328 2.092600 1.074650 3.042237 1.824770 12 C 2.742011 3.864727 4.834581 4.264926 5.796248 13 C 3.445599 4.834581 5.939299 5.022253 6.854948 14 H 3.182975 4.264926 5.022253 4.874672 6.045490 15 H 4.255065 5.796248 6.854948 6.045490 7.810867 16 H 3.632195 4.920542 6.132326 4.873260 6.949654 11 12 13 14 15 11 H 0.000000 12 C 4.920542 0.000000 13 C 6.132326 1.316254 0.000000 14 H 4.873260 1.076884 2.072638 0.000000 15 H 6.949654 2.091981 1.073382 2.416213 0.000000 16 H 6.499639 2.092600 1.074650 3.042237 1.824770 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544782 0.175225 -0.524623 2 6 0 -0.544782 -0.175225 0.524623 3 1 0 0.651189 1.252883 -0.587872 4 1 0 0.212950 -0.181113 -1.494836 5 1 0 -0.651189 -1.252883 0.587872 6 1 0 -0.212950 0.181113 1.494836 7 6 0 -1.870761 0.452826 0.170966 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 1.870761 -0.452826 -0.170966 13 6 0 2.958021 0.217310 0.147325 14 1 0 1.889698 -1.529540 -0.173657 15 1 0 3.874369 -0.278775 0.404923 16 1 0 2.977738 1.291691 0.161055 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9364500 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 213.0628340656 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\ir511\Desktop\Phys-comp\react-app linkage\react-app linkage_new.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. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574888 trying DSYEV. SCF Done: E(RHF) = -231.692534466 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152478 -0.000035069 -0.000193422 2 6 0.000152478 0.000035071 0.000193422 3 1 0.000012600 0.000027421 0.000029719 4 1 0.000091019 0.000000234 -0.000004553 5 1 -0.000012600 -0.000027421 -0.000029719 6 1 -0.000091019 -0.000000234 0.000004553 7 6 0.000127699 -0.000105379 -0.000118030 8 6 -0.000160140 0.000004309 -0.000007998 9 1 -0.000034662 0.000027624 -0.000008444 10 1 0.000014174 0.000013670 -0.000012752 11 1 0.000007584 0.000007145 0.000009793 12 6 -0.000127704 0.000105370 0.000118031 13 6 0.000160150 -0.000004288 0.000007991 14 1 0.000034662 -0.000027624 0.000008444 15 1 -0.000014176 -0.000013677 0.000012755 16 1 -0.000007587 -0.000007154 -0.000009790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193422 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=-3.18219353D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83867 0.11382 0.06681 -0.02055 0.00124 Iteration 1 RMS(Cart)= 0.00325355 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 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R3 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R4 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R5 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R6 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R7 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 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 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R14 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R15 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 A1 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A2 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 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 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A6 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A7 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A8 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A9 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A10 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A11 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A12 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 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 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A20 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A21 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A22 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A23 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A24 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.09640 -0.00001 -0.00024 0.00018 -0.00007 -1.09646 D3 1.01690 -0.00002 -0.00041 -0.00001 -0.00042 1.01648 D4 1.09640 0.00001 0.00024 -0.00018 0.00007 1.09646 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02830 -0.00001 -0.00017 -0.00019 -0.00035 -1.02865 D7 -1.01690 0.00002 0.00041 0.00001 0.00042 -1.01648 D8 1.02830 0.00001 0.00017 0.00019 0.00035 1.02865 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.00725 0.00000 0.00596 -0.00006 0.00590 -2.00135 D11 1.11674 0.00000 0.00565 -0.00031 0.00533 1.12207 D12 0.11223 -0.00001 0.00618 -0.00021 0.00597 0.11820 D13 -3.04697 -0.00001 0.00587 -0.00047 0.00540 -3.04157 D14 2.17883 0.00005 0.00626 0.00051 0.00677 2.18560 D15 -0.98036 0.00005 0.00594 0.00025 0.00620 -0.97417 D16 2.00725 0.00000 -0.00596 0.00006 -0.00591 2.00135 D17 -1.11674 0.00000 -0.00565 0.00031 -0.00533 -1.12207 D18 -0.11223 0.00001 -0.00618 0.00021 -0.00597 -0.11820 D19 3.04697 0.00001 -0.00587 0.00047 -0.00540 3.04157 D20 -2.17883 -0.00005 -0.00626 -0.00051 -0.00677 -2.18560 D21 0.98036 -0.00005 -0.00594 -0.00025 -0.00620 0.97417 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 -0.01837 -0.00001 -0.00080 0.00010 -0.00069 -0.01906 D28 0.00277 0.00002 0.00005 0.00049 0.00054 0.00331 D29 3.14151 0.00000 -0.00047 0.00037 -0.00010 3.14141 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.008791 0.001800 NO RMS Displacement 0.003254 0.001200 NO Predicted change in Energy=-8.078574D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.593499 -2.358225 0.033436 2 6 0 -2.349502 -1.431375 -0.033323 3 1 0 -4.359306 -1.890483 0.642929 4 1 0 -3.303850 -3.284306 0.520174 5 1 0 -1.583696 -1.899117 -0.642817 6 1 0 -2.639151 -0.505293 -0.520061 7 6 0 -1.805877 -1.141544 1.344097 8 6 0 -0.627527 -1.529495 1.783627 9 1 0 -2.462229 -0.588833 1.994847 10 1 0 -0.293276 -1.308586 2.779429 11 1 0 0.054498 -2.082391 1.163941 12 6 0 -4.137124 -2.648055 -1.343984 13 6 0 -5.315474 -2.260104 -1.783514 14 1 0 -3.480772 -3.200767 -1.994735 15 1 0 -5.649725 -2.481014 -2.779316 16 1 0 -5.997500 -1.707209 -1.163828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552751 0.000000 3 H 1.084769 2.169656 0.000000 4 H 1.085559 2.156500 1.752655 0.000000 5 H 2.169656 1.084769 3.058959 2.496043 0.000000 6 H 2.156500 1.085559 2.496043 3.040860 1.752655 7 C 2.528584 1.508912 2.751825 2.741204 2.138014 8 C 3.542168 2.505221 3.918887 3.440695 2.634105 9 H 2.873614 2.199104 2.668497 3.185681 3.073424 10 H 4.419694 3.486361 4.629885 4.251030 3.704818 11 H 3.829101 2.763418 4.448589 3.624575 2.445740 12 C 1.508912 2.528584 2.138014 2.138749 2.751825 13 C 2.505221 3.542168 2.634105 3.225306 3.918887 14 H 2.199104 2.873614 3.073424 2.522508 2.668497 15 H 3.486361 4.419694 3.704818 4.127353 4.629885 16 H 2.763418 3.829101 2.445740 3.546667 4.448589 6 7 8 9 10 6 H 0.000000 7 C 2.138749 0.000000 8 C 3.225307 1.316131 0.000000 9 H 2.522508 1.076924 2.072580 0.000000 10 H 4.127353 2.091899 1.073380 2.416189 0.000000 11 H 3.546667 2.092521 1.074646 3.042209 1.824698 12 C 2.741204 3.863944 4.832225 4.265380 5.794125 13 C 3.440695 4.832225 5.935919 5.020973 6.851884 14 H 3.185681 4.265380 5.020973 4.876104 6.044263 15 H 4.251030 5.794125 6.851884 6.044263 7.808059 16 H 3.624575 4.917252 6.128269 4.870948 6.945959 11 12 13 14 15 11 H 0.000000 12 C 4.917252 0.000000 13 C 6.128269 1.316131 0.000000 14 H 4.870948 1.076924 2.072580 0.000000 15 H 6.945959 2.091899 1.073380 2.416189 0.000000 16 H 6.495071 2.092521 1.074646 3.042209 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543872 0.169748 -0.527397 2 6 0 -0.543872 -0.169748 0.527397 3 1 0 0.649511 1.246742 -0.602559 4 1 0 0.210047 -0.197587 -1.492832 5 1 0 -0.649511 -1.246742 0.602559 6 1 0 -0.210047 0.197587 1.492832 7 6 0 -1.870200 0.454176 0.169087 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 1.870200 -0.454176 -0.169087 13 6 0 2.956243 0.218949 0.146530 14 1 0 1.890260 -1.530906 -0.165356 15 1 0 3.872959 -0.274552 0.407748 16 1 0 2.974881 1.293409 0.153823 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053287 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 213.0977083411 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\ir511\Desktop\Phys-comp\react-app linkage\react-app linkage_new.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 -0.000058492 -0.000051427 -0.000020070 2 6 0.000058492 0.000051427 0.000020071 3 1 0.000017492 0.000004993 0.000008029 4 1 0.000000342 0.000001897 0.000003205 5 1 -0.000017492 -0.000004994 -0.000008029 6 1 -0.000000342 -0.000001897 -0.000003204 7 6 -0.000020464 -0.000008496 -0.000016754 8 6 0.000019432 0.000008094 0.000016850 9 1 -0.000001634 0.000009667 0.000003151 10 1 -0.000002207 -0.000007212 -0.000000415 11 1 0.000005919 -0.000001736 -0.000002188 12 6 0.000020467 0.000008500 0.000016752 13 6 -0.000019438 -0.000008104 -0.000016846 14 1 0.000001634 -0.000009667 -0.000003151 15 1 0.000002208 0.000007216 0.000000414 16 1 -0.000005917 0.000001739 0.000002186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058492 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=-1.52203648D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99729 0.00088 0.00207 0.00117 -0.00141 Iteration 1 RMS(Cart)= 0.00017134 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 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R3 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R4 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R5 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R6 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R7 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 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 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R14 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R15 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 A1 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A2 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 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 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A6 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A7 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A8 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A9 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A10 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A11 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A12 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 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 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A20 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A21 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A22 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A23 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A24 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.09646 -0.00001 0.00001 -0.00012 -0.00011 -1.09657 D3 1.01648 -0.00001 0.00001 -0.00009 -0.00008 1.01639 D4 1.09646 0.00001 -0.00001 0.00012 0.00011 1.09657 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02865 0.00000 0.00000 0.00003 0.00003 -1.02863 D7 -1.01648 0.00001 -0.00001 0.00009 0.00008 -1.01639 D8 1.02865 0.00000 0.00000 -0.00003 -0.00003 1.02863 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.11820 -0.00001 0.00023 -0.00006 0.00017 0.11836 D13 -3.04157 0.00000 0.00021 0.00008 0.00029 -3.04128 D14 2.18560 0.00000 0.00024 0.00002 0.00027 2.18587 D15 -0.97417 0.00000 0.00023 0.00017 0.00040 -0.97377 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 -0.11820 0.00001 -0.00023 0.00006 -0.00017 -0.11836 D19 3.04157 0.00000 -0.00021 -0.00008 -0.00029 3.04128 D20 -2.18560 0.00000 -0.00024 -0.00002 -0.00027 -2.18587 D21 0.97417 0.00000 -0.00023 -0.00017 -0.00040 0.97377 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 -0.01906 0.00000 -0.00004 0.00002 -0.00002 -0.01908 D28 0.00331 -0.00001 -0.00001 -0.00028 -0.00028 0.00303 D29 3.14141 0.00000 -0.00003 -0.00013 -0.00015 3.14126 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000503 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-2.036853D-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) 1.0848 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5089 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0848 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0856 -DE/DX = 0.0 ! ! R7 R(2,7) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3161 -DE/DX = 0.0 ! ! R9 R(7,9) 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) 1.0769 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4122 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3445 -DE/DX = 0.0 ! ! A3 A(2,1,12) 111.3488 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.715 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.9612 -DE/DX = 0.0 ! ! A6 A(4,1,12) 109.9726 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.4122 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.3445 -DE/DX = 0.0 ! ! A9 A(1,2,7) 111.3488 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.715 -DE/DX = 0.0 ! ! A11 A(5,2,7) 109.9612 -DE/DX = 0.0 ! ! A12 A(6,2,7) 109.9726 -DE/DX = 0.0 ! ! A13 A(2,7,8) 124.8058 -DE/DX = 0.0 ! ! A14 A(2,7,9) 115.5065 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6797 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8675 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.8227 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.3095 -DE/DX = 0.0 ! ! A19 A(1,12,13) 124.8058 -DE/DX = 0.0 ! ! A20 A(1,12,14) 115.5065 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6797 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8675 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8227 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -62.8228 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) 58.2398 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 62.8228 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 180.0 -DE/DX = 0.0 ! ! D6 D(4,1,2,7) -58.9374 -DE/DX = 0.0 ! ! D7 D(12,1,2,5) -58.2398 -DE/DX = 0.0 ! ! D8 D(12,1,2,6) 58.9374 -DE/DX = 0.0 ! ! D9 D(12,1,2,7) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) -114.6688 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) 64.2899 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) 6.7722 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) -174.2691 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) 125.2257 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) -55.8156 -DE/DX = 0.0 ! ! D16 D(1,2,7,8) 114.6688 -DE/DX = 0.0 ! ! D17 D(1,2,7,9) -64.2899 -DE/DX = 0.0 ! ! D18 D(5,2,7,8) -6.7722 -DE/DX = 0.0 ! ! D19 D(5,2,7,9) 174.2691 -DE/DX = 0.0 ! ! D20 D(6,2,7,8) -125.2257 -DE/DX = 0.0 ! ! D21 D(6,2,7,9) 55.8156 -DE/DX = 0.0 ! ! D22 D(2,7,8,10) -179.1081 -DE/DX = 0.0 ! ! D23 D(2,7,8,11) 1.0921 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.1899 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -179.9897 -DE/DX = 0.0 ! ! D26 D(1,12,13,15) 179.1081 -DE/DX = 0.0 ! ! D27 D(1,12,13,16) -1.0921 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.1899 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.9897 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.593499 -2.358225 0.033436 2 6 0 -2.349502 -1.431375 -0.033323 3 1 0 -4.359306 -1.890483 0.642929 4 1 0 -3.303850 -3.284306 0.520174 5 1 0 -1.583696 -1.899117 -0.642817 6 1 0 -2.639151 -0.505293 -0.520061 7 6 0 -1.805877 -1.141544 1.344097 8 6 0 -0.627527 -1.529495 1.783627 9 1 0 -2.462229 -0.588833 1.994847 10 1 0 -0.293276 -1.308586 2.779429 11 1 0 0.054498 -2.082391 1.163941 12 6 0 -4.137124 -2.648055 -1.343984 13 6 0 -5.315474 -2.260104 -1.783514 14 1 0 -3.480772 -3.200767 -1.994735 15 1 0 -5.649725 -2.481014 -2.779316 16 1 0 -5.997500 -1.707209 -1.163828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552751 0.000000 3 H 1.084769 2.169656 0.000000 4 H 1.085559 2.156500 1.752655 0.000000 5 H 2.169656 1.084769 3.058959 2.496043 0.000000 6 H 2.156500 1.085559 2.496043 3.040860 1.752655 7 C 2.528584 1.508912 2.751825 2.741204 2.138014 8 C 3.542168 2.505221 3.918887 3.440695 2.634105 9 H 2.873614 2.199104 2.668497 3.185681 3.073424 10 H 4.419694 3.486361 4.629885 4.251030 3.704818 11 H 3.829101 2.763418 4.448589 3.624575 2.445740 12 C 1.508912 2.528584 2.138014 2.138749 2.751825 13 C 2.505221 3.542168 2.634105 3.225306 3.918887 14 H 2.199104 2.873614 3.073424 2.522508 2.668497 15 H 3.486361 4.419694 3.704818 4.127353 4.629885 16 H 2.763418 3.829101 2.445740 3.546667 4.448589 6 7 8 9 10 6 H 0.000000 7 C 2.138749 0.000000 8 C 3.225307 1.316131 0.000000 9 H 2.522508 1.076924 2.072580 0.000000 10 H 4.127353 2.091899 1.073380 2.416189 0.000000 11 H 3.546667 2.092521 1.074646 3.042209 1.824698 12 C 2.741204 3.863944 4.832225 4.265380 5.794125 13 C 3.440695 4.832225 5.935919 5.020973 6.851884 14 H 3.185681 4.265380 5.020973 4.876104 6.044263 15 H 4.251030 5.794125 6.851884 6.044263 7.808059 16 H 3.624575 4.917252 6.128269 4.870948 6.945959 11 12 13 14 15 11 H 0.000000 12 C 4.917252 0.000000 13 C 6.128269 1.316131 0.000000 14 H 4.870948 1.076924 2.072580 0.000000 15 H 6.945959 2.091899 1.073380 2.416189 0.000000 16 H 6.495071 2.092521 1.074646 3.042209 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543872 0.169748 -0.527397 2 6 0 -0.543872 -0.169748 0.527397 3 1 0 0.649511 1.246742 -0.602559 4 1 0 0.210047 -0.197587 -1.492832 5 1 0 -0.649511 -1.246742 0.602559 6 1 0 -0.210047 0.197587 1.492832 7 6 0 -1.870200 0.454176 0.169087 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 1.870200 -0.454176 -0.169087 13 6 0 2.956243 0.218949 0.146530 14 1 0 1.890260 -1.530906 -0.165356 15 1 0 3.872959 -0.274552 0.407748 16 1 0 2.974881 1.293409 0.153823 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053287 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 0.391661 0.382656 -0.043498 -0.049134 2 C 0.234554 5.462989 -0.043498 -0.049134 0.391661 0.382656 3 H 0.391661 -0.043498 0.499274 -0.022574 0.002813 -0.001045 4 H 0.382656 -0.049134 -0.022574 0.500985 -0.001045 0.003368 5 H -0.043498 0.391661 0.002813 -0.001045 0.499274 -0.022574 6 H -0.049134 0.382656 -0.001045 0.003368 -0.022574 0.500985 7 C -0.082180 0.273842 -0.000107 0.000959 -0.049643 -0.045509 8 C 0.000763 -0.080102 0.000182 0.000918 0.001785 0.000950 9 H -0.000137 -0.040147 0.001403 0.000209 0.002211 -0.000553 10 H -0.000070 0.002628 0.000000 -0.000010 0.000055 -0.000059 11 H 0.000056 -0.001951 0.000003 0.000062 0.002263 0.000058 12 C 0.273842 -0.082180 -0.049643 -0.045509 -0.000107 0.000959 13 C -0.080102 0.000763 0.001785 0.000950 0.000182 0.000918 14 H -0.040147 -0.000137 0.002211 -0.000553 0.001403 0.000209 15 H 0.002628 -0.000070 0.000055 -0.000059 0.000000 -0.000010 16 H -0.001951 0.000056 0.002263 0.000058 0.000003 0.000062 7 8 9 10 11 12 1 C -0.082180 0.000763 -0.000137 -0.000070 0.000056 0.273842 2 C 0.273842 -0.080102 -0.040147 0.002628 -0.001951 -0.082180 3 H -0.000107 0.000182 0.001403 0.000000 0.000003 -0.049643 4 H 0.000959 0.000918 0.000209 -0.000010 0.000062 -0.045509 5 H -0.049643 0.001785 0.002211 0.000055 0.002263 -0.000107 6 H -0.045509 0.000950 -0.000553 -0.000059 0.000058 0.000959 7 C 5.268853 0.544571 0.398238 -0.051141 -0.054808 0.004460 8 C 0.544571 5.195556 -0.040980 0.396010 0.399805 -0.000055 9 H 0.398238 -0.040980 0.459301 -0.002115 0.002310 -0.000032 10 H -0.051141 0.396010 -0.002115 0.466151 -0.021668 0.000001 11 H -0.054808 0.399805 0.002310 -0.021668 0.469531 -0.000001 12 C 0.004460 -0.000055 -0.000032 0.000001 -0.000001 5.268853 13 C -0.000055 0.000000 0.000002 0.000000 0.000000 0.544571 14 H -0.000032 0.000002 0.000000 0.000000 0.000000 0.398238 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051141 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054808 13 14 15 16 1 C -0.080102 -0.040147 0.002628 -0.001951 2 C 0.000763 -0.000137 -0.000070 0.000056 3 H 0.001785 0.002211 0.000055 0.002263 4 H 0.000950 -0.000553 -0.000059 0.000058 5 H 0.000182 0.001403 0.000000 0.000003 6 H 0.000918 0.000209 -0.000010 0.000062 7 C -0.000055 -0.000032 0.000001 -0.000001 8 C 0.000000 0.000002 0.000000 0.000000 9 H 0.000002 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.544571 0.398238 -0.051141 -0.054808 13 C 5.195556 -0.040980 0.396010 0.399805 14 H -0.040980 0.459301 -0.002115 0.002310 15 H 0.396010 -0.002115 0.466151 -0.021668 16 H 0.399805 0.002310 -0.021668 0.469531 Mulliken charges: 1 1 C -0.451931 2 C -0.451931 3 H 0.215216 4 H 0.228721 5 H 0.215216 6 H 0.228721 7 C -0.207448 8 C -0.419405 9 H 0.220290 10 H 0.210218 11 H 0.204339 12 C -0.207448 13 C -0.419405 14 H 0.220290 15 H 0.210218 16 H 0.204339 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007994 2 C -0.007994 7 C 0.012842 8 C -0.004848 12 C 0.012842 13 C -0.004848 Electronic spatial extent (au): = 910.2375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8996 YY= -36.1946 ZZ= -42.0928 XY= 0.0380 XZ= 1.6270 YZ= 0.2382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1627 YY= 2.8677 ZZ= -3.0305 XY= 0.0380 XZ= 1.6270 YZ= 0.2382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0950 YYYY= -93.2289 ZZZZ= -87.8182 XXXY= -3.9001 XXXZ= 36.2173 YYYX= 1.7141 YYYZ= 0.1251 ZZZX= 1.0228 ZZZY= 1.3287 XXYY= -183.1996 XXZZ= -217.8857 YYZZ= -33.4076 XXYZ= -1.2368 YYXZ= 0.6187 ZZXY= 0.2038 N-N= 2.130977083411D+02 E-N=-9.643706285744D+02 KE= 2.312831655642D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP89|FOpt|RHF|3-21G|C6H10|IR511|28-Nov-201 3|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-3.5 934991597,-2.3582245995,0.0334355165|C,-2.3495019319,-1.4313747138,-0. 033322595|H,-4.3593055302,-1.8904828071,0.6429294919|H,-3.3038500171,- 3.2843061699,0.5201743957|H,-1.5836955634,-1.8991165048,-0.6428165738| H,-2.639151075,-0.5052931407,-0.5200614693|C,-1.8058770899,-1.14154449 68,1.3440969046|C,-0.6275272084,-1.529494948,1.7836273423|H,-2.4622289 179,-0.5888327814,1.9948474587|H,-0.2932757716,-1.3085857854,2.7794288 493|H,0.0544984883,-2.0823906931,1.163940931|C,-4.137123997,-2.6480548 273,-1.3439839821|C,-5.3154738838,-2.2601043949,-1.7835144203|H,-3.480 7721531,-3.2007665154,-1.9947345434|H,-5.6497253376,-2.4810136053,-2.7 79315911|H,-5.9974996215,-1.7072087266,-1.1638279851||Version=EM64W-G0 9RevD.01|State=1-A|HF=-231.6925353|RMSD=3.305e-009|RMSF=1.891e-005|Dip ole=0.,0.,0.|Quadrupole=0.4271045,-1.2678609,0.8407563,-1.9293141,-0.1 010837,1.154514|PG=C01 [X(C6H10)]||@ TO ERR IS HUMAN - AND TO BLAME IT ON A COMPUTER IS EVEN MORE SO. Job cpu time: 0 days 0 hours 2 minutes 57.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 16:05:12 2013.