Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5252. 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 26-Oct-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\react_anti.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- react_anti ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -6.3217 1.13188 0.20885 H -5.78696 0.24588 0.4808 C -5.6441 2.26218 -0.10714 H -6.17884 3.14818 -0.37908 H -4.57435 2.2686 -0.08469 C -7.86133 1.12263 0.17654 H -8.20678 1.81696 -0.56066 H -8.23993 1.40426 1.13688 C -8.35887 -0.29127 -0.17692 H -8.01342 -0.9856 0.56029 H -7.98028 -0.5729 -1.13726 C -9.89851 -0.30052 -0.20923 H -10.43325 0.58548 -0.48117 C -10.57611 -1.43082 0.10677 H -10.04137 -2.31682 0.37871 H -11.64585 -1.43725 0.08432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.3552 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,3,5) 120.0 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -179.9999 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 0.0001 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 0.0001 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -179.9999 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -150.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 90.0 estimate D2E/DX2 ! ! D7 D(2,1,6,9) -30.0 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 30.0 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -90.0 estimate D2E/DX2 ! ! D10 D(3,1,6,9) 150.0 estimate D2E/DX2 ! ! D11 D(1,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(1,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(1,6,9,12) -180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -0.0001 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.9999 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.0001 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 -6.321699 1.131880 0.208855 2 1 0 -5.786955 0.245880 0.480799 3 6 0 -5.644098 2.262177 -0.107140 4 1 0 -6.178842 3.148177 -0.379083 5 1 0 -4.574353 2.268604 -0.084691 6 6 0 -7.861333 1.122629 0.176543 7 1 0 -8.206785 1.816959 -0.560660 8 1 0 -8.239931 1.404257 1.136881 9 6 0 -8.358875 -0.291273 -0.176917 10 1 0 -8.013422 -0.985604 0.560286 11 1 0 -7.980277 -0.572901 -1.137255 12 6 0 -9.898508 -0.300524 -0.209229 13 1 0 -10.433252 0.585475 -0.481173 14 6 0 -10.576109 -1.430821 0.106766 15 1 0 -10.041365 -2.316821 0.378709 16 1 0 -11.645854 -1.437248 0.084317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.105120 0.000000 4 H 2.105120 3.052261 1.070000 0.000000 5 H 2.105120 2.425200 1.070000 1.853294 0.000000 6 C 1.540000 2.272510 2.509019 2.691159 3.490808 7 H 2.148263 3.067328 2.640315 2.432625 3.691218 8 H 2.148263 2.790944 3.003658 3.096367 3.959267 9 C 2.514809 2.708485 3.727598 4.077159 4.569910 10 H 2.732978 2.545589 4.075197 4.619116 4.778395 11 H 2.732978 2.845902 3.815302 4.203143 4.558767 12 C 3.875582 4.204707 4.967682 5.075264 5.912914 13 H 4.204707 4.756972 5.087949 4.967682 6.108749 14 C 4.967682 5.087949 6.165121 6.367042 7.052906 15 H 5.075264 4.967682 6.367042 6.734949 7.150461 16 H 5.912914 6.108749 7.052906 7.150461 7.985489 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 2.708485 2.545589 2.845902 2.272510 3.067328 14 C 3.727598 4.075197 3.815302 2.509019 2.640315 15 H 4.077159 4.619117 4.203143 2.691159 2.432625 16 H 4.569910 4.778395 4.558767 3.490808 3.691218 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.096367 2.105120 3.052261 1.070000 0.000000 16 H 3.959267 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.788404 0.716202 0.209042 2 1 0 2.323148 -0.169797 0.480986 3 6 0 2.466006 1.846499 -0.106953 4 1 0 1.931262 2.732499 -0.378896 5 1 0 3.535751 1.852926 -0.084504 6 6 0 0.248771 0.706951 0.176730 7 1 0 -0.096681 1.401281 -0.560473 8 1 0 -0.129827 0.988579 1.137068 9 6 0 -0.248771 -0.706951 -0.176730 10 1 0 0.096681 -1.401281 0.560473 11 1 0 0.129827 -0.988579 -1.137068 12 6 0 -1.788404 -0.716202 -0.209042 13 1 0 -2.323148 0.169797 -0.480986 14 6 0 -2.466006 -1.846499 0.106953 15 1 0 -1.931262 -2.732499 0.378896 16 1 0 -3.535751 -1.852926 0.084504 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753038 1.3077883 1.2564107 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9458802319 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.36D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680294535 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. 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 5.278820 0.398196 0.540405 -0.054113 -0.051049 0.277539 2 H 0.398196 0.446657 -0.038773 0.001977 -0.001300 -0.032422 3 C 0.540405 -0.038773 5.213514 0.400332 0.393662 -0.085311 4 H -0.054113 0.001977 0.400332 0.463262 -0.018968 -0.001583 5 H -0.051049 -0.001300 0.393662 -0.018968 0.465117 0.002666 6 C 0.277539 -0.032422 -0.085311 -0.001583 0.002666 5.451121 7 H -0.045351 0.001724 -0.000133 0.001584 0.000062 0.392744 8 H -0.045504 0.001060 -0.001327 0.000271 -0.000059 0.382889 9 C -0.079870 -0.002282 0.002974 0.000020 -0.000074 0.235494 10 H -0.001007 0.001669 0.000064 0.000001 0.000001 -0.044334 11 H 0.000297 0.000477 0.000133 0.000007 -0.000003 -0.046820 12 C 0.004563 0.000020 -0.000074 0.000000 0.000000 -0.079870 13 H 0.000020 0.000001 0.000000 0.000000 0.000000 -0.002282 14 C -0.000074 0.000000 0.000000 0.000000 0.000000 0.002974 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000020 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000074 7 8 9 10 11 12 1 C -0.045351 -0.045504 -0.079870 -0.001007 0.000297 0.004563 2 H 0.001724 0.001060 -0.002282 0.001669 0.000477 0.000020 3 C -0.000133 -0.001327 0.002974 0.000064 0.000133 -0.000074 4 H 0.001584 0.000271 0.000020 0.000001 0.000007 0.000000 5 H 0.000062 -0.000059 -0.000074 0.000001 -0.000003 0.000000 6 C 0.392744 0.382889 0.235494 -0.044334 -0.046820 -0.079870 7 H 0.490198 -0.022753 -0.044334 0.003005 -0.001510 -0.001007 8 H -0.022753 0.492632 -0.046820 -0.001510 0.003303 0.000297 9 C -0.044334 -0.046820 5.451121 0.392744 0.382889 0.277539 10 H 0.003005 -0.001510 0.392744 0.490198 -0.022753 -0.045351 11 H -0.001510 0.003303 0.382889 -0.022753 0.492632 -0.045504 12 C -0.001007 0.000297 0.277539 -0.045351 -0.045504 5.278820 13 H 0.001669 0.000477 -0.032422 0.001724 0.001060 0.398196 14 C 0.000064 0.000133 -0.085311 -0.000133 -0.001327 0.540405 15 H 0.000001 0.000007 -0.001583 0.001584 0.000271 -0.054113 16 H 0.000001 -0.000003 0.002666 0.000062 -0.000059 -0.051049 13 14 15 16 1 C 0.000020 -0.000074 0.000000 0.000000 2 H 0.000001 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.002282 0.002974 0.000020 -0.000074 7 H 0.001669 0.000064 0.000001 0.000001 8 H 0.000477 0.000133 0.000007 -0.000003 9 C -0.032422 -0.085311 -0.001583 0.002666 10 H 0.001724 -0.000133 0.001584 0.000062 11 H 0.001060 -0.001327 0.000271 -0.000059 12 C 0.398196 0.540405 -0.054113 -0.051049 13 H 0.446657 -0.038773 0.001977 -0.001300 14 C -0.038773 5.213514 0.400332 0.393662 15 H 0.001977 0.400332 0.463262 -0.018968 16 H -0.001300 0.393662 -0.018968 0.465117 Mulliken charges: 1 1 C -0.222873 2 H 0.222995 3 C -0.425466 4 H 0.207209 5 H 0.209944 6 C -0.452752 7 H 0.224036 8 H 0.236906 9 C -0.452752 10 H 0.224036 11 H 0.236906 12 C -0.222873 13 H 0.222995 14 C -0.425466 15 H 0.207209 16 H 0.209944 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000122 3 C -0.008312 6 C 0.008190 9 C 0.008190 12 C 0.000122 14 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= -38.1346 YY= -37.5648 ZZ= -41.9357 XY= -1.4809 XZ= 0.3311 YZ= -1.8038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0771 YY= 1.6469 ZZ= -2.7240 XY= -1.4809 XZ= 0.3311 YZ= -1.8038 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= -754.8285 YYYY= -419.2355 ZZZZ= -65.3886 XXXY= -227.0959 XXXZ= -0.9342 YYYX= -233.4330 YYYZ= -12.7279 ZZZX= -5.2848 ZZZY= 1.9047 XXYY= -204.3006 XXZZ= -167.2200 YYZZ= -90.4870 XXYZ= -7.1164 YYXZ= -10.0701 ZZXY= -92.9440 N-N= 2.109458802319D+02 E-N=-9.599511008451D+02 KE= 2.311246842485D+02 Symmetry AG KE= 1.171338531034D+02 Symmetry AU KE= 1.139908311451D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007445372 0.058737061 -0.015507602 2 1 -0.002009309 -0.003983378 0.002232017 3 6 -0.019521752 -0.049098861 0.013235286 4 1 0.003097883 0.003917857 -0.001624380 5 1 0.002139871 0.005317018 -0.001104293 6 6 0.029525323 -0.022757310 -0.000746165 7 1 -0.002535727 0.007826071 -0.004703461 8 1 -0.005147594 0.002881354 0.009304204 9 6 -0.029525323 0.022757310 0.000746165 10 1 0.002535727 -0.007826071 0.004703461 11 1 0.005147594 -0.002881354 -0.009304204 12 6 -0.007445372 -0.058737061 0.015507602 13 1 0.002009309 0.003983378 -0.002232017 14 6 0.019521752 0.049098861 -0.013235286 15 1 -0.003097883 -0.003917857 0.001624380 16 1 -0.002139871 -0.005317018 0.001104293 ------------------------------------------------------------------- Cartesian Forces: Max 0.058737061 RMS 0.018709219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.042840189 RMS 0.009138563 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.52786288D-02 EMin= 2.36824035D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04012028 RMS(Int)= 0.00112764 Iteration 2 RMS(Cart)= 0.00151542 RMS(Int)= 0.00011743 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00011743 ClnCor: largest displacement from symmetrization is 7.29D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R2 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R3 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R4 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R5 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R6 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R7 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R8 2.91018 0.00705 0.00000 0.02348 0.02348 2.93366 R9 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R10 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R11 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R12 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R13 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R14 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R15 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 A1 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A2 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A3 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A4 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A5 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A6 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A7 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A8 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 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 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A12 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A13 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A14 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A15 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A16 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A17 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A18 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A19 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A20 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A21 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A22 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A23 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A24 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 D1 -3.14159 -0.00039 0.00000 -0.00826 -0.00822 3.13337 D2 0.00000 -0.00027 0.00000 -0.00546 -0.00543 -0.00542 D3 0.00000 -0.00053 0.00000 -0.01354 -0.01357 -0.01357 D4 -3.14159 -0.00041 0.00000 -0.01074 -0.01078 3.13082 D5 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D6 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54206 D7 -0.52360 -0.00054 0.00000 -0.04518 -0.04534 -0.56894 D8 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 D9 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D10 2.61799 -0.00039 0.00000 -0.03991 -0.04011 2.57788 D11 1.04720 -0.00061 0.00000 -0.00894 -0.00909 1.03810 D12 -1.04720 0.00182 0.00000 0.02154 0.02143 -1.02577 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 D16 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D17 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D20 0.52360 0.00054 0.00000 0.04518 0.04534 0.56894 D21 -2.61799 0.00039 0.00000 0.03991 0.04011 -2.57788 D22 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D23 -0.52360 0.00255 0.00000 0.05915 0.05902 -0.46458 D24 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54206 D25 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D26 0.00000 0.00053 0.00000 0.01354 0.01357 0.01357 D27 3.14159 0.00041 0.00000 0.01074 0.01078 -3.13082 D28 3.14159 0.00039 0.00000 0.00826 0.00822 -3.13337 D29 0.00000 0.00027 0.00000 0.00546 0.00543 0.00542 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009139 0.000300 NO Maximum Displacement 0.104052 0.001800 NO RMS Displacement 0.039601 0.001200 NO Predicted change in Energy=-8.207756D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.321222 1.186942 0.205785 2 1 0 -5.801220 0.294927 0.501054 3 6 0 -5.631799 2.260321 -0.110436 4 1 0 -6.125661 3.162421 -0.416025 5 1 0 -4.559466 2.265196 -0.074887 6 6 0 -7.844133 1.120033 0.188621 7 1 0 -8.209097 1.844839 -0.527766 8 1 0 -8.224583 1.385063 1.169476 9 6 0 -8.376075 -0.288677 -0.188996 10 1 0 -8.011110 -1.013483 0.527392 11 1 0 -7.995624 -0.553707 -1.169850 12 6 0 -9.898985 -0.355586 -0.206159 13 1 0 -10.418987 0.536429 -0.501428 14 6 0 -10.588408 -1.428965 0.110062 15 1 0 -10.094547 -2.331066 0.415651 16 1 0 -11.660741 -1.433840 0.074512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073907 0.000000 3 C 1.314322 2.065283 0.000000 4 H 2.080243 3.028006 1.072879 0.000000 5 H 2.084512 2.399087 1.072933 1.836941 0.000000 6 C 1.524476 2.225288 2.506813 2.736804 3.488534 7 H 2.129553 3.042790 2.643720 2.467634 3.701568 8 H 2.142600 2.740050 3.021056 3.174632 3.969402 9 C 2.560414 2.728853 3.746279 4.126256 4.593668 10 H 2.793031 2.568316 4.097040 4.677941 4.798575 11 H 2.779542 2.885743 3.824759 4.227840 4.577373 12 C 3.917841 4.208919 5.006097 5.163177 5.949470 13 H 4.208919 4.731497 5.103121 5.033467 6.124097 14 C 5.006097 5.103121 6.182833 6.424462 7.073130 15 H 5.163177 5.033467 6.424462 6.828041 7.211335 16 H 5.949470 6.124097 7.073130 7.211335 8.008326 6 7 8 9 10 6 C 0.000000 7 H 1.082476 0.000000 8 H 1.084924 1.758484 0.000000 9 C 1.552424 2.166688 2.160972 0.000000 10 H 2.166688 3.053288 2.492161 1.082476 0.000000 11 H 2.160972 2.492161 3.046917 1.084924 1.758484 12 C 2.560414 2.793031 2.779542 1.524476 2.129553 13 H 2.728853 2.568316 2.885743 2.225288 3.042790 14 C 3.746279 4.097040 3.824759 2.506813 2.643720 15 H 4.126256 4.677941 4.227840 2.736804 2.467634 16 H 4.593668 4.798575 4.577373 3.488534 3.701568 11 12 13 14 15 11 H 0.000000 12 C 2.142600 0.000000 13 H 2.740050 1.073907 0.000000 14 C 3.021056 1.314322 2.065283 0.000000 15 H 3.174632 2.080243 3.028006 1.072879 0.000000 16 H 3.969402 2.084512 2.399087 1.072933 1.836941 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.788881 0.771264 0.205972 2 1 0 2.308884 -0.120751 0.501241 3 6 0 2.478304 1.844643 -0.110249 4 1 0 1.984443 2.746744 -0.415838 5 1 0 3.550637 1.849518 -0.074700 6 6 0 0.265971 0.704355 0.188808 7 1 0 -0.098993 1.429161 -0.527579 8 1 0 -0.114479 0.969385 1.169663 9 6 0 -0.265971 -0.704355 -0.188808 10 1 0 0.098993 -1.429161 0.527579 11 1 0 0.114479 -0.969385 -1.169663 12 6 0 -1.788881 -0.771264 -0.205972 13 1 0 -2.308884 0.120751 -0.501241 14 6 0 -2.478304 -1.844643 0.110249 15 1 0 -1.984443 -2.746744 0.415838 16 1 0 -3.550637 -1.849518 0.074700 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162840 1.2881836 1.2438668 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2487320465 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.17D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000556 -0.000049 -0.001218 Ang= 0.15 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688455770 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006301314 -0.001457638 -0.000695312 2 1 -0.000577045 -0.002066904 0.002048912 3 6 -0.000018315 -0.001586870 -0.000627594 4 1 0.002064352 0.002406054 -0.000899175 5 1 0.000013296 0.002156881 -0.000325995 6 6 0.005155003 -0.004900385 -0.000500285 7 1 -0.002699674 0.001635579 0.000749361 8 1 -0.001047922 0.000240902 0.000480944 9 6 -0.005155003 0.004900385 0.000500285 10 1 0.002699674 -0.001635579 -0.000749361 11 1 0.001047922 -0.000240902 -0.000480944 12 6 0.006301314 0.001457638 0.000695312 13 1 0.000577045 0.002066904 -0.002048912 14 6 0.000018315 0.001586870 0.000627594 15 1 -0.002064352 -0.002406054 0.000899175 16 1 -0.000013296 -0.002156881 0.000325995 ------------------------------------------------------------------- Cartesian Forces: Max 0.006301314 RMS 0.002348745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004843768 RMS 0.001850571 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.16D-03 DEPred=-8.21D-03 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 5.0454D-01 8.1820D-01 Trust test= 9.94D-01 RLast= 2.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01243 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03992 Eigenvalues --- 0.03997 0.05280 0.05322 0.09184 0.09220 Eigenvalues --- 0.12744 0.12789 0.14673 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.20961 0.22000 Eigenvalues --- 0.22014 0.23579 0.27788 0.28519 0.29063 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37419 Eigenvalues --- 0.53930 0.60647 RFO step: Lambda=-2.53124867D-03 EMin= 2.34633944D-03 Quartic linear search produced a step of 0.05130. Iteration 1 RMS(Cart)= 0.08693798 RMS(Int)= 0.00282821 Iteration 2 RMS(Cart)= 0.00384258 RMS(Int)= 0.00003187 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00003155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003155 ClnCor: largest displacement from symmetrization is 9.69D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R2 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R3 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R4 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R5 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R6 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R7 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R8 2.93366 -0.00435 0.00120 -0.01500 -0.01380 2.91986 R9 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R10 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R11 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R12 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R13 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R14 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R15 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 A1 2.08347 0.00063 -0.00056 0.00559 0.00499 2.08847 A2 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A3 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A4 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A5 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A6 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 A7 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A8 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 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 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A12 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A13 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A14 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A15 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A16 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A17 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A18 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A19 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A20 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A21 2.08347 0.00063 -0.00056 0.00559 0.00499 2.08847 A22 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A23 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A24 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 D1 3.13337 -0.00006 -0.00042 0.00167 0.00131 3.13468 D2 -0.00542 -0.00018 -0.00028 -0.00290 -0.00312 -0.00855 D3 -0.01357 -0.00028 -0.00070 -0.01346 -0.01422 -0.02779 D4 3.13082 -0.00041 -0.00055 -0.01804 -0.01865 3.11217 D5 -2.68223 -0.00071 -0.00330 -0.16791 -0.17114 -2.85337 D6 1.54206 -0.00108 -0.00147 -0.16575 -0.16719 1.37487 D7 -0.56894 -0.00090 -0.00233 -0.16081 -0.16310 -0.73204 D8 0.46458 -0.00049 -0.00303 -0.15320 -0.15625 0.30833 D9 -1.59430 -0.00087 -0.00121 -0.15104 -0.15230 -1.74661 D10 2.57788 -0.00069 -0.00206 -0.14610 -0.14821 2.42967 D11 1.03810 -0.00105 -0.00047 -0.01943 -0.01989 1.01821 D12 -1.02577 -0.00018 0.00110 -0.00281 -0.00171 -1.02748 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.07772 0.00087 0.00157 0.01662 0.01818 1.09590 D16 -1.03810 0.00105 0.00047 0.01943 0.01989 -1.01821 D17 -1.07772 -0.00087 -0.00157 -0.01662 -0.01818 -1.09590 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02577 0.00018 -0.00110 0.00281 0.00171 1.02748 D20 0.56894 0.00090 0.00233 0.16081 0.16310 0.73204 D21 -2.57788 0.00069 0.00206 0.14610 0.14821 -2.42967 D22 2.68223 0.00071 0.00330 0.16791 0.17114 2.85337 D23 -0.46458 0.00049 0.00303 0.15320 0.15625 -0.30833 D24 -1.54206 0.00108 0.00147 0.16575 0.16719 -1.37487 D25 1.59430 0.00087 0.00121 0.15104 0.15230 1.74661 D26 0.01357 0.00028 0.00070 0.01346 0.01422 0.02779 D27 -3.13082 0.00041 0.00055 0.01804 0.01865 -3.11217 D28 -3.13337 0.00006 0.00042 -0.00167 -0.00131 -3.13468 D29 0.00542 0.00018 0.00028 0.00290 0.00312 0.00855 Item Value Threshold Converged? Maximum Force 0.004844 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.230596 0.001800 NO RMS Displacement 0.087193 0.001200 NO Predicted change in Energy=-1.725014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.345455 1.187693 0.247676 2 1 0 -5.834593 0.316865 0.623080 3 6 0 -5.649280 2.232885 -0.142280 4 1 0 -6.120893 3.118371 -0.528597 5 1 0 -4.577451 2.248815 -0.090675 6 6 0 -7.857198 1.105385 0.238969 7 1 0 -8.258818 1.879166 -0.408096 8 1 0 -8.234970 1.286623 1.242394 9 6 0 -8.363009 -0.274029 -0.239343 10 1 0 -7.961390 -1.047811 0.407722 11 1 0 -7.985237 -0.455267 -1.242768 12 6 0 -9.874753 -0.356337 -0.248050 13 1 0 -10.385615 0.514491 -0.623454 14 6 0 -10.570927 -1.401530 0.141906 15 1 0 -10.099315 -2.287015 0.528223 16 1 0 -11.642756 -1.417459 0.090301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077149 0.000000 3 C 1.314973 2.071534 0.000000 4 H 2.092976 3.042493 1.075055 0.000000 5 H 2.089569 2.412941 1.073188 1.824860 0.000000 6 C 1.514008 2.204595 2.508289 2.766953 3.488960 7 H 2.137552 3.062838 2.646783 2.474040 3.713469 8 H 2.137644 2.661915 3.081968 3.310745 4.010029 9 C 2.538571 2.736022 3.695723 4.076657 4.551625 10 H 2.763030 2.536135 4.051089 4.649859 4.750492 11 H 2.758555 2.950059 3.727457 4.093496 4.500265 12 C 3.884033 4.187476 4.956801 5.122867 5.905335 13 H 4.187476 4.722785 5.061351 4.997704 6.084940 14 C 4.956801 5.061351 6.124732 6.378235 7.021458 15 H 5.122867 4.997704 6.378235 6.794330 7.172710 16 H 5.905335 6.084940 7.021458 7.172710 7.961963 6 7 8 9 10 6 C 0.000000 7 H 1.085693 0.000000 8 H 1.087391 1.753794 0.000000 9 C 1.545124 2.162310 2.155824 0.000000 10 H 2.162310 3.053067 2.494214 1.085693 0.000000 11 H 2.155824 2.494214 3.045091 1.087391 1.753794 12 C 2.538571 2.763030 2.758555 1.514008 2.137552 13 H 2.736022 2.536135 2.950059 2.204595 3.062838 14 C 3.695723 4.051089 3.727457 2.508289 2.646783 15 H 4.076657 4.649859 4.093496 2.766953 2.474040 16 H 4.551625 4.750492 4.500265 3.488960 3.713469 11 12 13 14 15 11 H 0.000000 12 C 2.137644 0.000000 13 H 2.661915 1.077149 0.000000 14 C 3.081968 1.314973 2.071534 0.000000 15 H 3.310745 2.092976 3.042493 1.075055 0.000000 16 H 4.010029 2.089569 2.412941 1.073188 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.764649 0.772015 0.247863 2 1 0 2.275511 -0.098813 0.623267 3 6 0 2.460824 1.817207 -0.142093 4 1 0 1.989211 2.702693 -0.528410 5 1 0 3.532652 1.833137 -0.090488 6 6 0 0.252905 0.689707 0.239156 7 1 0 -0.148714 1.463489 -0.407909 8 1 0 -0.124867 0.870945 1.242581 9 6 0 -0.252905 -0.689707 -0.239156 10 1 0 0.148714 -1.463489 0.407909 11 1 0 0.124867 -0.870945 -1.242581 12 6 0 -1.764649 -0.772015 -0.247863 13 1 0 -2.275511 0.098813 -0.623267 14 6 0 -2.460824 -1.817207 0.142093 15 1 0 -1.989211 -2.702693 0.528410 16 1 0 -3.532652 -1.833137 0.090488 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5869084 1.3081807 1.2699715 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.9260056093 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000060 0.000500 0.000219 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690495145 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002179842 -0.000993794 0.001322568 2 1 -0.000026145 0.000522961 0.000893885 3 6 0.000785720 0.000777487 -0.001440820 4 1 0.000120984 -0.000202217 0.000234117 5 1 0.000160723 -0.000045021 -0.000388812 6 6 0.000918362 0.001025067 -0.000280226 7 1 -0.000053546 0.000319422 0.001114972 8 1 0.000176972 -0.000627039 -0.000295242 9 6 -0.000918362 -0.001025067 0.000280226 10 1 0.000053546 -0.000319422 -0.001114972 11 1 -0.000176972 0.000627039 0.000295242 12 6 0.002179842 0.000993794 -0.001322568 13 1 0.000026145 -0.000522961 -0.000893885 14 6 -0.000785720 -0.000777487 0.001440820 15 1 -0.000120984 0.000202217 -0.000234117 16 1 -0.000160723 0.000045021 0.000388812 ------------------------------------------------------------------- Cartesian Forces: Max 0.002179842 RMS 0.000816020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001459733 RMS 0.000504081 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=-1.38465263D-03 EMin= 1.23155096D-03 Quartic linear search produced a step of 0.86698. Iteration 1 RMS(Cart)= 0.10845457 RMS(Int)= 0.03608760 Iteration 2 RMS(Cart)= 0.04752549 RMS(Int)= 0.00079847 Iteration 3 RMS(Cart)= 0.00110399 RMS(Int)= 0.00003916 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00003915 ClnCor: largest displacement from symmetrization is 2.66D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R2 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R3 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R4 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R5 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R6 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R7 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R8 2.91986 0.00102 -0.01196 0.01194 -0.00003 2.91984 R9 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R10 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R11 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R12 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R13 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R14 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R15 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 A1 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A2 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A3 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A4 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A5 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A6 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 A7 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A8 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 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 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A12 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A13 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A14 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A15 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A16 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A17 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A18 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A19 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A20 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A21 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A22 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A23 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A24 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 D1 3.13468 -0.00003 0.00113 -0.01128 -0.01014 3.12454 D2 -0.00855 0.00018 -0.00271 0.00281 0.00011 -0.00844 D3 -0.02779 0.00026 -0.01233 0.02984 0.01750 -0.01029 D4 3.11217 0.00048 -0.01617 0.04393 0.02775 3.13992 D5 -2.85337 -0.00066 -0.14838 -0.12747 -0.27583 -3.12920 D6 1.37487 -0.00055 -0.14495 -0.12547 -0.27042 1.10445 D7 -0.73204 -0.00051 -0.14141 -0.12536 -0.26676 -0.99880 D8 0.30833 -0.00094 -0.13547 -0.16696 -0.30242 0.00591 D9 -1.74661 -0.00084 -0.13204 -0.16496 -0.29701 -2.04362 D10 2.42967 -0.00080 -0.12850 -0.16485 -0.29335 2.13632 D11 1.01821 -0.00014 -0.01725 0.00330 -0.01394 1.00427 D12 -1.02748 -0.00011 -0.00148 -0.00206 -0.00354 -1.03102 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.09590 0.00003 0.01576 -0.00536 0.01040 1.10630 D16 -1.01821 0.00014 0.01725 -0.00330 0.01394 -1.00427 D17 -1.09590 -0.00003 -0.01576 0.00536 -0.01040 -1.10630 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02748 0.00011 0.00148 0.00206 0.00354 1.03102 D20 0.73204 0.00051 0.14141 0.12536 0.26676 0.99880 D21 -2.42967 0.00080 0.12850 0.16485 0.29335 -2.13632 D22 2.85337 0.00066 0.14838 0.12747 0.27583 3.12920 D23 -0.30833 0.00094 0.13547 0.16696 0.30242 -0.00591 D24 -1.37487 0.00055 0.14495 0.12547 0.27042 -1.10445 D25 1.74661 0.00084 0.13204 0.16496 0.29701 2.04362 D26 0.02779 -0.00026 0.01233 -0.02984 -0.01750 0.01029 D27 -3.11217 -0.00048 0.01617 -0.04393 -0.02775 -3.13992 D28 -3.13468 0.00003 -0.00113 0.01128 0.01014 -3.12454 D29 0.00855 -0.00018 0.00271 -0.00281 -0.00011 0.00844 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.411745 0.001800 NO RMS Displacement 0.154835 0.001200 NO Predicted change in Energy=-1.940808D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.376648 1.193383 0.346720 2 1 0 -5.861524 0.385056 0.840965 3 6 0 -5.684332 2.177011 -0.188159 4 1 0 -6.152303 2.996276 -0.704281 5 1 0 -4.612039 2.209110 -0.143773 6 6 0 -7.877486 1.073948 0.330587 7 1 0 -8.315360 1.918339 -0.194637 8 1 0 -8.253671 1.103450 1.350980 9 6 0 -8.342721 -0.242592 -0.330961 10 1 0 -7.904847 -1.086983 0.194263 11 1 0 -7.966536 -0.272094 -1.351354 12 6 0 -9.843559 -0.362027 -0.347094 13 1 0 -10.358684 0.446300 -0.841340 14 6 0 -10.535875 -1.345655 0.187785 15 1 0 -10.067904 -2.164920 0.703907 16 1 0 -11.608168 -1.377755 0.143399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078436 0.000000 3 C 1.316405 2.074029 0.000000 4 H 2.098894 3.048083 1.075440 0.000000 5 H 2.094309 2.420350 1.073691 1.818299 0.000000 6 C 1.505669 2.190699 2.509137 2.782544 3.489520 7 H 2.139447 3.073230 2.643721 2.469919 3.715067 8 H 2.130690 2.549230 3.181664 3.496088 4.088796 9 C 2.527196 2.814906 3.597486 3.927794 4.468095 10 H 2.749310 2.600056 3.966181 4.533409 4.671304 11 H 2.749331 3.109532 3.543951 3.793730 4.343648 12 C 3.862660 4.222111 4.875566 5.003114 5.832742 13 H 4.222111 4.801911 5.027083 4.920854 6.051283 14 C 4.875566 5.027083 6.007327 6.234088 6.916510 15 H 5.003114 4.920854 6.234088 6.629696 7.043945 16 H 5.832742 6.051283 6.916510 7.043945 7.867267 6 7 8 9 10 6 C 0.000000 7 H 1.086549 0.000000 8 H 1.087928 1.748366 0.000000 9 C 1.545111 2.165400 2.156080 0.000000 10 H 2.165400 3.058059 2.501533 1.086549 0.000000 11 H 2.156080 2.501533 3.045845 1.087928 1.748366 12 C 2.527196 2.749310 2.749331 1.505669 2.139447 13 H 2.814906 2.600056 3.109532 2.190699 3.073230 14 C 3.597486 3.966181 3.543951 2.509137 2.643721 15 H 3.927794 4.533409 3.793730 2.782544 2.469919 16 H 4.468095 4.671304 4.343648 3.489520 3.715067 11 12 13 14 15 11 H 0.000000 12 C 2.130690 0.000000 13 H 2.549230 1.078436 0.000000 14 C 3.181664 1.316405 2.074029 0.000000 15 H 3.496088 2.098894 3.048083 1.075440 0.000000 16 H 4.088796 2.094309 2.420350 1.073691 1.818299 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.733455 0.777705 0.346907 2 1 0 2.248580 -0.030622 0.841153 3 6 0 2.425771 1.761333 -0.187972 4 1 0 1.957801 2.580598 -0.704094 5 1 0 3.498064 1.793432 -0.143586 6 6 0 0.232618 0.658270 0.330774 7 1 0 -0.205257 1.502661 -0.194450 8 1 0 -0.143567 0.687772 1.351167 9 6 0 -0.232618 -0.658270 -0.330774 10 1 0 0.205257 -1.502661 0.194450 11 1 0 0.143567 -0.687772 -1.351167 12 6 0 -1.733455 -0.777705 -0.346907 13 1 0 -2.248580 0.030622 -0.841153 14 6 0 -2.425771 -1.761333 0.187972 15 1 0 -1.957801 -2.580598 0.704094 16 1 0 -3.498064 -1.793432 0.143586 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8481249 1.3424842 1.3195702 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7512933847 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.37D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000014 0.002912 0.000719 Ang= -0.34 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692174744 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002393485 -0.000800335 0.000171081 2 1 0.000250845 0.001387037 0.000157143 3 6 0.000382563 0.000432459 -0.001707997 4 1 -0.001141492 -0.000639546 0.001134937 5 1 -0.000097901 -0.000996934 0.000489130 6 6 -0.002623590 0.004438556 0.001691959 7 1 0.001039687 -0.000611252 -0.000013408 8 1 0.000179829 -0.001157130 -0.000864787 9 6 0.002623590 -0.004438556 -0.001691959 10 1 -0.001039687 0.000611252 0.000013408 11 1 -0.000179829 0.001157130 0.000864787 12 6 -0.002393485 0.000800335 -0.000171081 13 1 -0.000250845 -0.001387037 -0.000157143 14 6 -0.000382563 -0.000432459 0.001707997 15 1 0.001141492 0.000639546 -0.001134937 16 1 0.000097901 0.000996934 -0.000489130 ------------------------------------------------------------------- Cartesian Forces: Max 0.004438556 RMS 0.001427762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002317637 RMS 0.000813543 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=-1.11532370D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29900 -0.29900 Iteration 1 RMS(Cart)= 0.07699637 RMS(Int)= 0.00211504 Iteration 2 RMS(Cart)= 0.00283413 RMS(Int)= 0.00003407 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00003400 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003400 ClnCor: largest displacement from symmetrization is 1.38D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R2 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R3 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R4 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R5 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R6 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R7 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R8 2.91984 0.00232 -0.00001 0.00676 0.00676 2.92659 R9 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R10 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R11 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R12 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R13 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R14 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R15 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 A1 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A2 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A3 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A4 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A5 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A6 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 A7 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A8 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 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 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A12 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A13 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A14 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A15 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A16 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A17 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A18 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A19 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A20 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A21 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A22 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A23 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A24 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 D1 3.12454 0.00062 -0.00303 0.03422 0.03117 -3.12748 D2 -0.00844 0.00009 0.00003 0.00440 0.00441 -0.00403 D3 -0.01029 0.00059 0.00523 0.01935 0.02460 0.01431 D4 3.13992 0.00006 0.00830 -0.01047 -0.00215 3.13776 D5 -3.12920 0.00002 -0.08247 -0.06150 -0.14399 3.01000 D6 1.10445 -0.00064 -0.08086 -0.07555 -0.15644 0.94801 D7 -0.99880 -0.00015 -0.07976 -0.07028 -0.15004 -1.14883 D8 0.00591 0.00005 -0.09042 -0.04729 -0.13770 -0.13179 D9 -2.04362 -0.00062 -0.08881 -0.06133 -0.15015 -2.19377 D10 2.13632 -0.00012 -0.08771 -0.05606 -0.14374 1.99257 D11 1.00427 0.00052 -0.00417 0.01041 0.00624 1.01051 D12 -1.03102 0.00016 -0.00106 0.00224 0.00119 -1.02983 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.10630 -0.00036 0.00311 -0.00817 -0.00505 1.10125 D16 -1.00427 -0.00052 0.00417 -0.01041 -0.00624 -1.01051 D17 -1.10630 0.00036 -0.00311 0.00817 0.00505 -1.10125 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.03102 -0.00016 0.00106 -0.00224 -0.00119 1.02983 D20 0.99880 0.00015 0.07976 0.07028 0.15004 1.14883 D21 -2.13632 0.00012 0.08771 0.05606 0.14374 -1.99257 D22 3.12920 -0.00002 0.08247 0.06150 0.14399 -3.01000 D23 -0.00591 -0.00005 0.09042 0.04729 0.13770 0.13179 D24 -1.10445 0.00064 0.08086 0.07555 0.15644 -0.94801 D25 2.04362 0.00062 0.08881 0.06133 0.15015 2.19377 D26 0.01029 -0.00059 -0.00523 -0.01935 -0.02460 -0.01431 D27 -3.13992 -0.00006 -0.00830 0.01047 0.00215 -3.13776 D28 -3.12454 -0.00062 0.00303 -0.03422 -0.03117 3.12748 D29 0.00844 -0.00009 -0.00003 -0.00440 -0.00441 0.00403 Item Value Threshold Converged? Maximum Force 0.002318 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.207012 0.001800 NO RMS Displacement 0.077211 0.001200 NO Predicted change in Energy=-3.346149D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.385986 1.189415 0.390158 2 1 0 -5.862289 0.432366 0.950512 3 6 0 -5.704805 2.137945 -0.215948 4 1 0 -6.187922 2.919138 -0.774406 5 1 0 -4.633439 2.186581 -0.168176 6 6 0 -7.887020 1.055493 0.374617 7 1 0 -8.335219 1.925319 -0.095384 8 1 0 -8.263575 1.005405 1.392691 9 6 0 -8.333188 -0.224137 -0.374992 10 1 0 -7.884988 -1.093963 0.095010 11 1 0 -7.956632 -0.174049 -1.393065 12 6 0 -9.834221 -0.358060 -0.390532 13 1 0 -10.357918 0.398990 -0.950886 14 6 0 -10.515403 -1.306590 0.215574 15 1 0 -10.032285 -2.087782 0.774032 16 1 0 -11.586768 -1.355225 0.167802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077673 0.000000 3 C 1.315706 2.072301 0.000000 4 H 2.094607 3.043914 1.074960 0.000000 5 H 2.092247 2.416363 1.073532 1.822243 0.000000 6 C 1.507077 2.195330 2.506498 2.771346 3.487087 7 H 2.139350 3.072164 2.641747 2.461632 3.711702 8 H 2.136416 2.508001 3.227642 3.559075 4.124242 9 C 2.524912 2.879808 3.537389 3.826470 4.420687 10 H 2.747351 2.674485 3.910899 4.443073 4.626425 11 H 2.739681 3.200994 3.435353 3.616473 4.256353 12 C 3.859338 4.266077 4.828313 4.917609 5.794202 13 H 4.266077 4.881301 5.021510 4.875567 6.047956 14 C 4.828313 5.021510 5.932359 6.128941 6.851788 15 H 4.917609 4.875567 6.128941 6.499695 6.950214 16 H 5.794202 6.047956 6.851788 6.950214 7.810637 6 7 8 9 10 6 C 0.000000 7 H 1.085533 0.000000 8 H 1.086635 1.750926 0.000000 9 C 1.548687 2.167567 2.154372 0.000000 10 H 2.167567 3.058599 2.496928 1.085533 0.000000 11 H 2.154372 2.496928 3.040684 1.086635 1.750926 12 C 2.524912 2.747351 2.739681 1.507077 2.139350 13 H 2.879808 2.674485 3.200994 2.195330 3.072164 14 C 3.537389 3.910899 3.435353 2.506498 2.641747 15 H 3.826470 4.443073 3.616473 2.771346 2.461632 16 H 4.420687 4.626425 4.256353 3.487087 3.711702 11 12 13 14 15 11 H 0.000000 12 C 2.136416 0.000000 13 H 2.508001 1.077673 0.000000 14 C 3.227642 1.315706 2.072301 0.000000 15 H 3.559075 2.094607 3.043914 1.074960 0.000000 16 H 4.124242 2.092247 2.416363 1.073532 1.822243 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.724118 0.773738 0.390345 2 1 0 2.247814 0.016688 0.950699 3 6 0 2.405299 1.722268 -0.215761 4 1 0 1.922182 2.503460 -0.774219 5 1 0 3.476665 1.770903 -0.167989 6 6 0 0.223084 0.639815 0.374804 7 1 0 -0.225116 1.509641 -0.095197 8 1 0 -0.153471 0.589727 1.392878 9 6 0 -0.223084 -0.639815 -0.374804 10 1 0 0.225116 -1.509641 0.095197 11 1 0 0.153471 -0.589727 -1.392878 12 6 0 -1.724118 -0.773738 -0.390345 13 1 0 -2.247814 -0.016688 -0.950699 14 6 0 -2.405299 -1.722268 0.215761 15 1 0 -1.922182 -2.503460 0.774219 16 1 0 -3.476665 -1.770903 0.167989 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9220192 1.3653890 1.3484932 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1938091285 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.46D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000279 0.000485 0.001265 Ang= -0.16 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692458176 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000941676 -0.000022470 0.001967768 2 1 0.000052507 0.000040785 -0.000852199 3 6 0.000366946 0.001437186 0.000108122 4 1 -0.000419416 -0.000549984 -0.000078198 5 1 -0.000012054 -0.000691860 -0.000335265 6 6 -0.000995442 0.002001091 0.000875427 7 1 0.000489584 -0.000382777 -0.000218859 8 1 0.000363821 -0.000176180 -0.000562539 9 6 0.000995442 -0.002001091 -0.000875427 10 1 -0.000489584 0.000382777 0.000218859 11 1 -0.000363821 0.000176180 0.000562539 12 6 -0.000941676 0.000022470 -0.001967768 13 1 -0.000052507 -0.000040785 0.000852199 14 6 -0.000366946 -0.001437186 -0.000108122 15 1 0.000419416 0.000549984 0.000078198 16 1 0.000012054 0.000691860 0.000335265 ------------------------------------------------------------------- Cartesian Forces: Max 0.002001091 RMS 0.000802424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002032721 RMS 0.000475287 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.83D-04 DEPred=-3.35D-04 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 5.14D-01 DXNew= 2.4000D+00 1.5411D+00 Trust test= 8.47D-01 RLast= 5.14D-01 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00189 0.00237 0.00237 0.01261 0.01466 Eigenvalues --- 0.02669 0.02681 0.02682 0.03233 0.04055 Eigenvalues --- 0.04068 0.05319 0.05360 0.08985 0.09161 Eigenvalues --- 0.12638 0.12744 0.15465 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16100 0.20764 0.21945 Eigenvalues --- 0.22000 0.23408 0.27467 0.28519 0.30069 Eigenvalues --- 0.36875 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37245 0.37586 Eigenvalues --- 0.53930 0.60389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.48878169D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86286 0.14354 -0.00640 Iteration 1 RMS(Cart)= 0.00877883 RMS(Int)= 0.00010047 Iteration 2 RMS(Cart)= 0.00013975 RMS(Int)= 0.00003846 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003846 ClnCor: largest displacement from symmetrization is 1.25D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R2 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R3 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R4 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R5 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R6 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R7 2.05344 -0.00065 0.00034 -0.00230 -0.00196 2.05148 R8 2.92659 0.00203 -0.00093 0.00669 0.00576 2.93235 R9 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R10 2.05344 -0.00065 0.00034 -0.00230 -0.00196 2.05148 R11 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R12 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R13 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R14 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R15 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 A1 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A2 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A3 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A4 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A5 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A6 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 A7 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A8 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 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 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A12 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A13 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A14 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A15 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A16 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A17 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A18 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A19 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A20 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A21 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A22 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A23 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A24 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 D1 -3.12748 -0.00057 -0.00434 -0.01681 -0.02114 3.13457 D2 -0.00403 0.00030 -0.00060 0.00120 0.00061 -0.00342 D3 0.01431 -0.00003 -0.00326 0.01205 0.00877 0.02308 D4 3.13776 0.00084 0.00047 0.03005 0.03051 -3.11491 D5 3.01000 0.00039 0.01798 0.00427 0.02226 3.03225 D6 0.94801 0.00027 0.01972 -0.00253 0.01720 0.96521 D7 -1.14883 0.00031 0.01887 -0.00048 0.01840 -1.13043 D8 -0.13179 -0.00012 0.01695 -0.02347 -0.00653 -0.13832 D9 -2.19377 -0.00025 0.01869 -0.03027 -0.01159 -2.20536 D10 1.99257 -0.00020 0.01783 -0.02822 -0.01039 1.98218 D11 1.01051 0.00018 -0.00095 0.00518 0.00424 1.01475 D12 -1.02983 0.00001 -0.00019 0.00066 0.00047 -1.02936 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.10125 -0.00018 0.00076 -0.00452 -0.00376 1.09749 D16 -1.01051 -0.00018 0.00095 -0.00518 -0.00424 -1.01475 D17 -1.10125 0.00018 -0.00076 0.00452 0.00376 -1.09749 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02983 -0.00001 0.00019 -0.00066 -0.00047 1.02936 D20 1.14883 -0.00031 -0.01887 0.00048 -0.01840 1.13043 D21 -1.99257 0.00020 -0.01783 0.02822 0.01039 -1.98218 D22 -3.01000 -0.00039 -0.01798 -0.00427 -0.02226 -3.03225 D23 0.13179 0.00012 -0.01695 0.02347 0.00653 0.13832 D24 -0.94801 -0.00027 -0.01972 0.00253 -0.01720 -0.96521 D25 2.19377 0.00025 -0.01869 0.03027 0.01159 2.20536 D26 -0.01431 0.00003 0.00326 -0.01205 -0.00877 -0.02308 D27 -3.13776 -0.00084 -0.00047 -0.03005 -0.03051 3.11491 D28 3.12748 0.00057 0.00434 0.01681 0.02114 -3.13457 D29 0.00403 -0.00030 0.00060 -0.00120 -0.00061 0.00342 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.024447 0.001800 NO RMS Displacement 0.008839 0.001200 NO Predicted change in Energy=-9.020920D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.387625 1.192678 0.402135 2 1 0 -5.861682 0.428086 0.948824 3 6 0 -5.708584 2.139087 -0.210699 4 1 0 -6.196838 2.915305 -0.771273 5 1 0 -4.636296 2.176729 -0.181114 6 6 0 -7.890469 1.056882 0.377422 7 1 0 -8.334351 1.925152 -0.098012 8 1 0 -8.274233 1.004150 1.391554 9 6 0 -8.329738 -0.225526 -0.377796 10 1 0 -7.885856 -1.093797 0.097638 11 1 0 -7.945974 -0.172794 -1.391928 12 6 0 -9.832583 -0.361322 -0.402510 13 1 0 -10.358525 0.403270 -0.949198 14 6 0 -10.511624 -1.307731 0.210325 15 1 0 -10.023369 -2.083950 0.770899 16 1 0 -11.583911 -1.345373 0.180739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077072 0.000000 3 C 1.316189 2.072548 0.000000 4 H 2.093020 3.042585 1.074779 0.000000 5 H 2.091815 2.415798 1.073356 1.824576 0.000000 6 C 1.509170 2.199514 2.505530 2.764349 3.486497 7 H 2.139255 3.074275 2.636877 2.450029 3.707534 8 H 2.138641 2.519576 3.230767 3.556108 4.133136 9 C 2.528122 2.877226 3.534086 3.816924 4.410332 10 H 2.750524 2.671690 3.909875 4.436292 4.618840 11 H 2.740735 3.191308 3.427246 3.602922 4.235599 12 C 3.863950 4.268175 4.826614 4.908249 5.787238 13 H 4.268175 4.881056 5.018008 4.864321 6.039787 14 C 4.826614 5.018008 5.926805 6.116776 6.842088 15 H 4.908249 4.864321 6.116776 6.481757 6.933993 16 H 5.787238 6.039787 6.842088 6.933993 7.797789 6 7 8 9 10 6 C 0.000000 7 H 1.084879 0.000000 8 H 1.085596 1.752332 0.000000 9 C 1.551734 2.168805 2.155407 0.000000 10 H 2.168805 3.058346 2.495282 1.084879 0.000000 11 H 2.155407 2.495282 3.039855 1.085596 1.752332 12 C 2.528122 2.750524 2.740735 1.509170 2.139255 13 H 2.877226 2.671690 3.191308 2.199514 3.074275 14 C 3.534086 3.909875 3.427246 2.505530 2.636877 15 H 3.816924 4.436292 3.602922 2.764349 2.450029 16 H 4.410332 4.618840 4.235599 3.486497 3.707534 11 12 13 14 15 11 H 0.000000 12 C 2.138641 0.000000 13 H 2.519576 1.077072 0.000000 14 C 3.230767 1.316189 2.072548 0.000000 15 H 3.556108 2.093020 3.042585 1.074779 0.000000 16 H 4.133136 2.091815 2.415798 1.073356 1.824576 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.722479 0.777000 0.402323 2 1 0 2.248422 0.012408 0.949011 3 6 0 2.401520 1.723409 -0.210512 4 1 0 1.913265 2.499627 -0.771086 5 1 0 3.473808 1.761051 -0.180926 6 6 0 0.219634 0.641204 0.377609 7 1 0 -0.224247 1.509475 -0.097825 8 1 0 -0.164130 0.588472 1.391741 9 6 0 -0.219634 -0.641204 -0.377609 10 1 0 0.224247 -1.509475 0.097825 11 1 0 0.164130 -0.588472 -1.391741 12 6 0 -1.722479 -0.777000 -0.402323 13 1 0 -2.248422 -0.012408 -0.949011 14 6 0 -2.401520 -1.723409 0.210512 15 1 0 -1.913265 -2.499627 0.771086 16 1 0 -3.473808 -1.761051 0.180926 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7947184 1.3670196 1.3503300 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1578614156 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.52D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000123 0.001177 -0.000429 Ang= 0.14 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692520657 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021709 -0.000491089 -0.000828991 2 1 -0.000103331 0.000225443 0.000197087 3 6 -0.000017803 -0.000152676 -0.000315141 4 1 -0.000028637 0.000019480 0.000228883 5 1 0.000013951 0.000174353 0.000259192 6 6 -0.000044758 0.000728737 0.000834449 7 1 0.000172716 -0.000024108 -0.000020355 8 1 -0.000066237 0.000033837 -0.000036508 9 6 0.000044758 -0.000728737 -0.000834449 10 1 -0.000172716 0.000024108 0.000020355 11 1 0.000066237 -0.000033837 0.000036508 12 6 0.000021709 0.000491089 0.000828991 13 1 0.000103331 -0.000225443 -0.000197087 14 6 0.000017803 0.000152676 0.000315141 15 1 0.000028637 -0.000019480 -0.000228883 16 1 -0.000013951 -0.000174353 -0.000259192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000834449 RMS 0.000327272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000552712 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=-5.94958573D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75796 0.28975 -0.14796 0.10026 Iteration 1 RMS(Cart)= 0.01253631 RMS(Int)= 0.00005914 Iteration 2 RMS(Cart)= 0.00008711 RMS(Int)= 0.00001257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001257 ClnCor: largest displacement from symmetrization is 2.65D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R2 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R3 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R4 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R5 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R6 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R7 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R8 2.93235 0.00055 -0.00107 0.00290 0.00183 2.93418 R9 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R10 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R11 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R12 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R13 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R14 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R15 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 A1 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A2 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A3 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A4 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A5 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A6 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 A7 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A8 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 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 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A12 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A13 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A14 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A15 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A16 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A17 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A18 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A19 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A20 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A21 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A22 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A23 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A24 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 D1 3.13457 0.00032 0.00762 -0.00052 0.00711 -3.14151 D2 -0.00342 -0.00013 0.00005 0.00059 0.00065 -0.00277 D3 0.02308 0.00003 -0.00270 -0.00201 -0.00471 0.01837 D4 -3.11491 -0.00041 -0.01027 -0.00090 -0.01117 -3.12608 D5 3.03225 -0.00009 0.01540 -0.00068 0.01471 3.04697 D6 0.96521 -0.00012 0.01549 -0.00034 0.01515 0.98036 D7 -1.13043 -0.00012 0.01513 -0.00144 0.01370 -1.11674 D8 -0.13832 0.00018 0.02533 0.00076 0.02609 -0.11223 D9 -2.20536 0.00015 0.02542 0.00111 0.02653 -2.17883 D10 1.98218 0.00015 0.02507 0.00000 0.02507 2.00725 D11 1.01475 0.00014 0.00067 0.00148 0.00215 1.01690 D12 -1.02936 0.00007 0.00030 0.00076 0.00106 -1.02830 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.09749 -0.00007 -0.00037 -0.00072 -0.00109 1.09640 D16 -1.01475 -0.00014 -0.00067 -0.00148 -0.00215 -1.01690 D17 -1.09749 0.00007 0.00037 0.00072 0.00109 -1.09640 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02936 -0.00007 -0.00030 -0.00076 -0.00106 1.02830 D20 1.13043 0.00012 -0.01513 0.00144 -0.01370 1.11674 D21 -1.98218 -0.00015 -0.02507 0.00000 -0.02507 -2.00725 D22 -3.03225 0.00009 -0.01540 0.00068 -0.01471 -3.04697 D23 0.13832 -0.00018 -0.02533 -0.00076 -0.02609 0.11223 D24 -0.96521 0.00012 -0.01549 0.00034 -0.01515 -0.98036 D25 2.20536 -0.00015 -0.02542 -0.00111 -0.02653 2.17883 D26 -0.02308 -0.00003 0.00270 0.00201 0.00471 -0.01837 D27 3.11491 0.00041 0.01027 0.00090 0.01117 3.12608 D28 -3.13457 -0.00032 -0.00762 0.00052 -0.00711 3.14151 D29 0.00342 0.00013 -0.00005 -0.00059 -0.00065 0.00277 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.030751 0.001800 NO RMS Displacement 0.012525 0.001200 NO Predicted change in Energy=-1.468040D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.384025 1.190684 0.392300 2 1 0 -5.859185 0.422521 0.934653 3 6 0 -5.704388 2.144203 -0.208884 4 1 0 -6.192760 2.927437 -0.759256 5 1 0 -4.632297 2.183985 -0.174434 6 6 0 -7.887440 1.060191 0.370953 7 1 0 -8.326885 1.925476 -0.113650 8 1 0 -8.270437 1.020423 1.385908 9 6 0 -8.332767 -0.228835 -0.371327 10 1 0 -7.893322 -1.094120 0.113276 11 1 0 -7.949770 -0.189067 -1.386282 12 6 0 -9.836182 -0.359329 -0.392674 13 1 0 -10.361022 0.408835 -0.935028 14 6 0 -10.515819 -1.312847 0.208510 15 1 0 -10.027447 -2.096082 0.758882 16 1 0 -11.587910 -1.352629 0.174060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076884 0.000000 3 C 1.316254 2.072638 0.000000 4 H 2.092600 3.042237 1.074650 0.000000 5 H 2.091981 2.416213 1.073382 1.824770 0.000000 6 C 1.509219 2.199590 2.505396 2.763317 3.486591 7 H 2.137898 3.073655 2.633325 2.444427 3.704120 8 H 2.138877 2.524926 3.223484 3.543328 4.126089 9 C 2.528983 2.872013 3.544866 3.833037 4.421985 10 H 2.752483 2.666941 3.921983 4.452656 4.632821 11 H 2.742011 3.182975 3.445599 3.632195 4.255065 12 C 3.864727 4.264926 4.834581 4.920542 5.796248 13 H 4.264926 4.874672 5.022253 4.873260 6.045490 14 C 4.834581 5.022253 5.939299 6.132326 6.854948 15 H 4.920542 4.873260 6.132326 6.499639 6.949654 16 H 5.796248 6.045490 6.854948 6.949654 7.810867 6 7 8 9 10 6 C 0.000000 7 H 1.084744 0.000000 8 H 1.085543 1.752422 0.000000 9 C 1.552702 2.169674 2.156944 0.000000 10 H 2.169674 3.058991 2.496617 1.084744 0.000000 11 H 2.156944 2.496617 3.041502 1.085543 1.752422 12 C 2.528983 2.752483 2.742011 1.509219 2.137898 13 H 2.872013 2.666941 3.182975 2.199590 3.073655 14 C 3.544866 3.921983 3.445599 2.505396 2.633325 15 H 3.833037 4.452656 3.632195 2.763317 2.444427 16 H 4.421985 4.632821 4.255065 3.486591 3.704120 11 12 13 14 15 11 H 0.000000 12 C 2.138877 0.000000 13 H 2.524926 1.076884 0.000000 14 C 3.223484 1.316254 2.072638 0.000000 15 H 3.543328 2.092600 3.042237 1.074650 0.000000 16 H 4.126089 2.091981 2.416213 1.073382 1.824770 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.726079 0.775006 0.392487 2 1 0 2.250918 0.006843 0.934841 3 6 0 2.405715 1.728525 -0.208697 4 1 0 1.917343 2.511759 -0.759069 5 1 0 3.477807 1.768307 -0.174247 6 6 0 0.222664 0.644513 0.371140 7 1 0 -0.216782 1.509798 -0.113463 8 1 0 -0.160333 0.604745 1.386095 9 6 0 -0.222664 -0.644513 -0.371140 10 1 0 0.216782 -1.509798 0.113463 11 1 0 0.160333 -0.604745 -1.386095 12 6 0 -1.726079 -0.775006 -0.392487 13 1 0 -2.250918 -0.006843 -0.934841 14 6 0 -2.405715 -1.728525 0.208697 15 1 0 -1.917343 -2.511759 0.759069 16 1 0 -3.477807 -1.768307 0.174247 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9364504 1.3627371 1.3452940 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0628339820 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000109 -0.000558 0.000055 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692534466 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093642 0.000146787 -0.000105012 2 1 -0.000012985 -0.000027832 0.000033053 3 6 -0.000051755 -0.000149310 0.000027522 4 1 0.000012598 0.000004941 0.000004628 5 1 -0.000005733 0.000018547 0.000013185 6 6 0.000231462 0.000090247 -0.000013089 7 1 -0.000036287 -0.000005628 -0.000021104 8 1 -0.000021281 -0.000087827 0.000011782 9 6 -0.000231462 -0.000090247 0.000013089 10 1 0.000036287 0.000005628 0.000021104 11 1 0.000021281 0.000087827 -0.000011782 12 6 0.000093642 -0.000146787 0.000105012 13 1 0.000012985 0.000027832 -0.000033053 14 6 0.000051755 0.000149310 -0.000027522 15 1 -0.000012598 -0.000004941 -0.000004628 16 1 0.000005733 -0.000018547 -0.000013185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231462 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 0.000151906 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=-3.18221050D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83867 0.11383 0.06681 -0.02055 0.00124 Iteration 1 RMS(Cart)= 0.00325354 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 ClnCor: largest displacement from symmetrization is 7.75D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R2 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R3 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R4 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R5 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R6 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R7 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R8 2.93418 -0.00003 -0.00044 0.00053 0.00009 2.93427 R9 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R10 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R11 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R12 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R13 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R14 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R15 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 A1 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A2 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A3 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A4 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A5 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A6 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 A7 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A8 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 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 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A12 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A13 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A14 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A15 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A16 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A17 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A18 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A19 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A20 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A21 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A22 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A23 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A24 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 D1 -3.14151 0.00000 0.00047 -0.00037 0.00010 -3.14141 D2 -0.00277 -0.00002 -0.00005 -0.00049 -0.00054 -0.00331 D3 0.01837 0.00001 0.00080 -0.00010 0.00069 0.01906 D4 -3.12608 -0.00002 0.00028 -0.00022 0.00006 -3.12603 D5 3.04697 0.00001 -0.00587 0.00047 -0.00540 3.04157 D6 0.98036 -0.00005 -0.00594 -0.00025 -0.00620 0.97417 D7 -1.11674 0.00000 -0.00565 0.00031 -0.00533 -1.12207 D8 -0.11223 0.00001 -0.00618 0.00021 -0.00597 -0.11820 D9 -2.17883 -0.00005 -0.00626 -0.00051 -0.00677 -2.18560 D10 2.00725 0.00000 -0.00596 0.00006 -0.00591 2.00135 D11 1.01690 -0.00002 -0.00041 -0.00001 -0.00042 1.01648 D12 -1.02830 -0.00001 -0.00017 -0.00019 -0.00035 -1.02865 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.09640 0.00001 0.00024 -0.00018 0.00007 1.09646 D16 -1.01690 0.00002 0.00041 0.00001 0.00042 -1.01648 D17 -1.09640 -0.00001 -0.00024 0.00018 -0.00007 -1.09646 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02830 0.00001 0.00017 0.00019 0.00035 1.02865 D20 1.11674 0.00000 0.00565 -0.00031 0.00533 1.12207 D21 -2.00725 0.00000 0.00596 -0.00006 0.00591 -2.00135 D22 -3.04697 -0.00001 0.00587 -0.00047 0.00540 -3.04157 D23 0.11223 -0.00001 0.00618 -0.00021 0.00597 0.11820 D24 -0.98036 0.00005 0.00594 0.00025 0.00620 -0.97417 D25 2.17883 0.00005 0.00626 0.00051 0.00677 2.18560 D26 -0.01837 -0.00001 -0.00080 0.00010 -0.00069 -0.01906 D27 3.12608 0.00002 -0.00028 0.00022 -0.00006 3.12603 D28 3.14151 0.00000 -0.00047 0.00037 -0.00010 3.14141 D29 0.00277 0.00002 0.00005 0.00049 0.00054 0.00331 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.008621 0.001800 NO RMS Displacement 0.003254 0.001200 NO Predicted change in Energy=-8.078655D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.384915 1.190845 0.393965 2 1 0 -5.860069 0.424264 0.938624 3 6 0 -5.705367 2.142532 -0.209945 4 1 0 -6.193700 2.924193 -0.762576 5 1 0 -4.633304 2.182789 -0.175202 6 6 0 -7.887941 1.059429 0.372624 7 1 0 -8.328594 1.925519 -0.109492 8 1 0 -8.270789 1.015861 1.387497 9 6 0 -8.332266 -0.228073 -0.372998 10 1 0 -7.891613 -1.094164 0.109118 11 1 0 -7.949418 -0.184505 -1.387872 12 6 0 -9.835292 -0.359489 -0.394339 13 1 0 -10.360139 0.407092 -0.938998 14 6 0 -10.514840 -1.311177 0.209571 15 1 0 -10.026507 -2.092837 0.762202 16 1 0 -11.586903 -1.351434 0.174828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076924 0.000000 3 C 1.316131 2.072580 0.000000 4 H 2.092521 3.042209 1.074646 0.000000 5 H 2.091899 2.416189 1.073380 1.824698 0.000000 6 C 1.508912 2.199104 2.505221 2.763418 3.486361 7 H 2.138014 3.073424 2.634105 2.445740 3.704818 8 H 2.138749 2.522508 3.225306 3.546667 4.127353 9 C 2.528584 2.873614 3.542168 3.829101 4.419694 10 H 2.751825 2.668497 3.918887 4.448589 4.629885 11 H 2.741204 3.185681 3.440695 3.624575 4.251030 12 C 3.863944 4.265380 4.832225 4.917252 5.794125 13 H 4.265380 4.876104 5.020973 4.870948 6.044263 14 C 4.832225 5.020973 5.935919 6.128269 6.851884 15 H 4.917252 4.870948 6.128269 6.495071 6.945959 16 H 5.794125 6.044263 6.851884 6.945959 7.808059 6 7 8 9 10 6 C 0.000000 7 H 1.084769 0.000000 8 H 1.085559 1.752655 0.000000 9 C 1.552751 2.169656 2.156500 0.000000 10 H 2.169656 3.058959 2.496043 1.084769 0.000000 11 H 2.156500 2.496043 3.040860 1.085559 1.752655 12 C 2.528584 2.751825 2.741204 1.508912 2.138014 13 H 2.873614 2.668497 3.185681 2.199104 3.073424 14 C 3.542168 3.918887 3.440695 2.505221 2.634105 15 H 3.829101 4.448589 3.624575 2.763418 2.445740 16 H 4.419694 4.629885 4.251030 3.486361 3.704818 11 12 13 14 15 11 H 0.000000 12 C 2.138749 0.000000 13 H 2.522508 1.076924 0.000000 14 C 3.225306 1.316131 2.072580 0.000000 15 H 3.546667 2.092521 3.042209 1.074646 0.000000 16 H 4.127353 2.091899 2.416189 1.073380 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.725189 0.775167 0.394152 2 1 0 2.250035 0.008586 0.938811 3 6 0 2.404737 1.726855 -0.209758 4 1 0 1.916404 2.508515 -0.762389 5 1 0 3.476799 1.767111 -0.175015 6 6 0 0.222162 0.643751 0.372811 7 1 0 -0.218491 1.509841 -0.109305 8 1 0 -0.160685 0.600183 1.387684 9 6 0 -0.222162 -0.643751 -0.372811 10 1 0 0.218491 -1.509841 0.109305 11 1 0 0.160685 -0.600183 -1.387684 12 6 0 -1.725189 -0.775167 -0.394152 13 1 0 -2.250035 -0.008586 -0.938811 14 6 0 -2.404737 -1.726855 0.209758 15 1 0 -1.916404 -2.508515 0.762389 16 1 0 -3.476799 -1.767111 0.175015 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053289 1.3639168 1.3466842 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0977081647 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000027 0.000047 0.000028 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692535279 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023017 -0.000015218 -0.000003218 2 1 0.000004169 -0.000001596 0.000009282 3 6 0.000022750 0.000014175 0.000002957 4 1 -0.000000702 0.000006112 -0.000002229 5 1 -0.000002243 -0.000002643 -0.000006715 6 6 0.000044154 0.000054328 0.000039596 7 1 -0.000013346 -0.000014676 -0.000001378 8 1 -0.000003447 0.000000457 -0.000001377 9 6 -0.000044154 -0.000054328 -0.000039596 10 1 0.000013346 0.000014676 0.000001378 11 1 0.000003447 -0.000000457 0.000001377 12 6 0.000023017 0.000015218 0.000003218 13 1 -0.000004169 0.000001596 -0.000009282 14 6 -0.000022750 -0.000014175 -0.000002957 15 1 0.000000702 -0.000006112 0.000002229 16 1 0.000002243 0.000002643 0.000006715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054328 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 0.000059773 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=-1.52205857D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99728 0.00088 0.00207 0.00117 -0.00141 Iteration 1 RMS(Cart)= 0.00017136 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 8.83D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R2 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R3 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R4 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R5 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R6 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R7 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R8 2.93427 0.00006 0.00001 0.00023 0.00024 2.93451 R9 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R10 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R11 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R12 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R13 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R14 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R15 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A1 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A2 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A3 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A4 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A5 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A6 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 A7 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A8 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 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 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A12 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A13 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A14 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A15 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A16 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A17 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A18 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A19 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A20 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A21 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A22 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A23 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A24 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 D1 -3.14141 0.00000 0.00003 0.00013 0.00015 -3.14126 D2 -0.00331 0.00001 0.00001 0.00028 0.00028 -0.00303 D3 0.01906 0.00000 0.00004 -0.00002 0.00002 0.01908 D4 -3.12603 0.00001 0.00002 0.00013 0.00015 -3.12588 D5 3.04157 0.00000 -0.00021 -0.00008 -0.00029 3.04128 D6 0.97417 0.00000 -0.00023 -0.00017 -0.00040 0.97377 D7 -1.12207 0.00000 -0.00022 -0.00016 -0.00038 -1.12245 D8 -0.11820 0.00001 -0.00023 0.00006 -0.00017 -0.11836 D9 -2.18560 0.00000 -0.00025 -0.00002 -0.00027 -2.18587 D10 2.00135 0.00000 -0.00024 -0.00001 -0.00025 2.00110 D11 1.01648 -0.00001 0.00001 -0.00009 -0.00008 1.01639 D12 -1.02865 0.00000 0.00000 0.00003 0.00003 -1.02863 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.09646 0.00001 -0.00001 0.00012 0.00011 1.09657 D16 -1.01648 0.00001 -0.00001 0.00009 0.00008 -1.01639 D17 -1.09646 -0.00001 0.00001 -0.00012 -0.00011 -1.09657 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02865 0.00000 0.00000 -0.00003 -0.00003 1.02863 D20 1.12207 0.00000 0.00022 0.00016 0.00038 1.12245 D21 -2.00135 0.00000 0.00024 0.00001 0.00025 -2.00110 D22 -3.04157 0.00000 0.00021 0.00008 0.00029 -3.04128 D23 0.11820 -0.00001 0.00023 -0.00006 0.00017 0.11836 D24 -0.97417 0.00000 0.00023 0.00017 0.00040 -0.97377 D25 2.18560 0.00000 0.00025 0.00002 0.00027 2.18587 D26 -0.01906 0.00000 -0.00004 0.00002 -0.00002 -0.01908 D27 3.12603 -0.00001 -0.00002 -0.00013 -0.00015 3.12588 D28 3.14141 0.00000 -0.00003 -0.00013 -0.00015 3.14126 D29 0.00331 -0.00001 -0.00001 -0.00028 -0.00028 0.00303 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000482 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-2.037009D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0769 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3161 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5089 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0746 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0734 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0848 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0856 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5528 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0848 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0856 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.6797 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.5065 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.8058 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.8227 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.8675 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.3095 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.9612 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.9726 -DE/DX = 0.0 ! ! A9 A(1,6,9) 111.3488 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.715 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4122 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3445 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4122 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3445 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3488 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.715 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9612 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9726 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5065 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8058 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6797 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8227 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8675 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -179.9897 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -0.1899 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 1.0921 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -179.1081 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 174.2692 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 55.8156 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -64.2899 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -6.7722 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -125.2257 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) 114.6688 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) 58.2398 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) -58.9374 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 62.8228 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.2398 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -62.8228 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.9374 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 64.2899 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -114.6688 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -174.2692 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 6.7722 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -55.8156 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 125.2257 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.0921 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.1081 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9897 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1899 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.384915 1.190845 0.393965 2 1 0 -5.860069 0.424264 0.938624 3 6 0 -5.705367 2.142532 -0.209945 4 1 0 -6.193700 2.924193 -0.762576 5 1 0 -4.633304 2.182789 -0.175202 6 6 0 -7.887941 1.059429 0.372624 7 1 0 -8.328594 1.925519 -0.109492 8 1 0 -8.270789 1.015861 1.387497 9 6 0 -8.332266 -0.228073 -0.372998 10 1 0 -7.891613 -1.094164 0.109118 11 1 0 -7.949418 -0.184505 -1.387872 12 6 0 -9.835292 -0.359489 -0.394339 13 1 0 -10.360139 0.407092 -0.938998 14 6 0 -10.514840 -1.311177 0.209571 15 1 0 -10.026507 -2.092837 0.762202 16 1 0 -11.586903 -1.351434 0.174828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076924 0.000000 3 C 1.316131 2.072580 0.000000 4 H 2.092521 3.042209 1.074646 0.000000 5 H 2.091899 2.416189 1.073380 1.824698 0.000000 6 C 1.508912 2.199104 2.505221 2.763418 3.486361 7 H 2.138014 3.073424 2.634105 2.445740 3.704818 8 H 2.138749 2.522508 3.225306 3.546667 4.127353 9 C 2.528584 2.873614 3.542168 3.829101 4.419694 10 H 2.751825 2.668497 3.918887 4.448589 4.629885 11 H 2.741204 3.185681 3.440695 3.624575 4.251030 12 C 3.863944 4.265380 4.832225 4.917252 5.794125 13 H 4.265380 4.876104 5.020973 4.870948 6.044263 14 C 4.832225 5.020973 5.935919 6.128269 6.851884 15 H 4.917252 4.870948 6.128269 6.495071 6.945959 16 H 5.794125 6.044263 6.851884 6.945959 7.808059 6 7 8 9 10 6 C 0.000000 7 H 1.084769 0.000000 8 H 1.085559 1.752655 0.000000 9 C 1.552751 2.169656 2.156500 0.000000 10 H 2.169656 3.058959 2.496043 1.084769 0.000000 11 H 2.156500 2.496043 3.040860 1.085559 1.752655 12 C 2.528584 2.751825 2.741204 1.508912 2.138014 13 H 2.873614 2.668497 3.185681 2.199104 3.073424 14 C 3.542168 3.918887 3.440695 2.505221 2.634105 15 H 3.829101 4.448589 3.624575 2.763418 2.445740 16 H 4.419694 4.629885 4.251030 3.486361 3.704818 11 12 13 14 15 11 H 0.000000 12 C 2.138749 0.000000 13 H 2.522508 1.076924 0.000000 14 C 3.225306 1.316131 2.072580 0.000000 15 H 3.546667 2.092521 3.042209 1.074646 0.000000 16 H 4.127353 2.091899 2.416189 1.073380 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.725189 0.775167 0.394152 2 1 0 2.250035 0.008586 0.938811 3 6 0 2.404737 1.726855 -0.209758 4 1 0 1.916404 2.508515 -0.762389 5 1 0 3.476799 1.767111 -0.175015 6 6 0 0.222162 0.643751 0.372811 7 1 0 -0.218491 1.509841 -0.109305 8 1 0 -0.160685 0.600183 1.387684 9 6 0 -0.222162 -0.643751 -0.372811 10 1 0 0.218491 -1.509841 0.109305 11 1 0 0.160685 -0.600183 -1.387684 12 6 0 -1.725189 -0.775167 -0.394152 13 1 0 -2.250035 -0.008586 -0.938811 14 6 0 -2.404737 -1.726855 0.209758 15 1 0 -1.916404 -2.508515 0.762389 16 1 0 -3.476799 -1.767111 0.175015 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053289 1.3639168 1.3466842 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. 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 5.268853 0.398238 0.544571 -0.054808 -0.051141 0.273842 2 H 0.398238 0.459301 -0.040980 0.002310 -0.002115 -0.040147 3 C 0.544571 -0.040980 5.195556 0.399805 0.396010 -0.080102 4 H -0.054808 0.002310 0.399805 0.469531 -0.021668 -0.001951 5 H -0.051141 -0.002115 0.396010 -0.021668 0.466151 0.002628 6 C 0.273842 -0.040147 -0.080102 -0.001951 0.002628 5.462989 7 H -0.049643 0.002211 0.001785 0.002263 0.000055 0.391661 8 H -0.045509 -0.000553 0.000950 0.000058 -0.000059 0.382656 9 C -0.082180 -0.000137 0.000763 0.000056 -0.000070 0.234554 10 H -0.000107 0.001403 0.000182 0.000003 0.000000 -0.043498 11 H 0.000959 0.000209 0.000918 0.000062 -0.000010 -0.049134 12 C 0.004460 -0.000032 -0.000055 -0.000001 0.000001 -0.082180 13 H -0.000032 0.000000 0.000002 0.000000 0.000000 -0.000137 14 C -0.000055 0.000002 0.000000 0.000000 0.000000 0.000763 15 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000056 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000070 7 8 9 10 11 12 1 C -0.049643 -0.045509 -0.082180 -0.000107 0.000959 0.004460 2 H 0.002211 -0.000553 -0.000137 0.001403 0.000209 -0.000032 3 C 0.001785 0.000950 0.000763 0.000182 0.000918 -0.000055 4 H 0.002263 0.000058 0.000056 0.000003 0.000062 -0.000001 5 H 0.000055 -0.000059 -0.000070 0.000000 -0.000010 0.000001 6 C 0.391661 0.382656 0.234554 -0.043498 -0.049134 -0.082180 7 H 0.499274 -0.022574 -0.043498 0.002813 -0.001045 -0.000107 8 H -0.022574 0.500985 -0.049134 -0.001045 0.003368 0.000959 9 C -0.043498 -0.049134 5.462989 0.391661 0.382656 0.273842 10 H 0.002813 -0.001045 0.391661 0.499274 -0.022574 -0.049643 11 H -0.001045 0.003368 0.382656 -0.022574 0.500985 -0.045509 12 C -0.000107 0.000959 0.273842 -0.049643 -0.045509 5.268853 13 H 0.001403 0.000209 -0.040147 0.002211 -0.000553 0.398238 14 C 0.000182 0.000918 -0.080102 0.001785 0.000950 0.544571 15 H 0.000003 0.000062 -0.001951 0.002263 0.000058 -0.054808 16 H 0.000000 -0.000010 0.002628 0.000055 -0.000059 -0.051141 13 14 15 16 1 C -0.000032 -0.000055 -0.000001 0.000001 2 H 0.000000 0.000002 0.000000 0.000000 3 C 0.000002 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.000137 0.000763 0.000056 -0.000070 7 H 0.001403 0.000182 0.000003 0.000000 8 H 0.000209 0.000918 0.000062 -0.000010 9 C -0.040147 -0.080102 -0.001951 0.002628 10 H 0.002211 0.001785 0.002263 0.000055 11 H -0.000553 0.000950 0.000058 -0.000059 12 C 0.398238 0.544571 -0.054808 -0.051141 13 H 0.459301 -0.040980 0.002310 -0.002115 14 C -0.040980 5.195556 0.399805 0.396010 15 H 0.002310 0.399805 0.469531 -0.021668 16 H -0.002115 0.396010 -0.021668 0.466151 Mulliken charges: 1 1 C -0.207448 2 H 0.220290 3 C -0.419405 4 H 0.204339 5 H 0.210218 6 C -0.451931 7 H 0.215216 8 H 0.228721 9 C -0.451931 10 H 0.215216 11 H 0.228721 12 C -0.207448 13 H 0.220290 14 C -0.419405 15 H 0.204339 16 H 0.210218 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012842 3 C -0.004848 6 C -0.007994 9 C -0.007994 12 C 0.012842 14 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= -37.8778 YY= -38.9246 ZZ= -40.3845 XY= -0.7354 XZ= 0.3193 YZ= -3.0322 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1845 YY= 0.1378 ZZ= -1.3222 XY= -0.7354 XZ= 0.3193 YZ= -3.0322 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= -716.7144 YYYY= -394.8621 ZZZZ= -91.3091 XXXY= -205.3514 XXXZ= -3.5639 YYYX= -226.4185 YYYZ= -20.4055 ZZZX= -7.2684 ZZZY= -0.9548 XXYY= -191.8947 XXZZ= -155.7570 YYZZ= -84.9694 XXYZ= -12.6397 YYXZ= -16.7929 ZZXY= -82.8974 N-N= 2.130977081647D+02 E-N=-9.643706282102D+02 KE= 2.312831655537D+02 Symmetry AG KE= 1.171603307519D+02 Symmetry AU KE= 1.141228348018D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RHF|3-21G|C6H10|DL2613|26-Oct-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||react_an ti||0,1|C,-6.3849149524,1.190845175,0.3939649031|H,-5.8600685349,0.424 2638984,0.93862409|C,-5.7053668956,2.1425324397,-0.2099446858|H,-6.193 7000155,2.92419294,-0.7625762362|H,-4.6333044744,2.1827893789,-0.17520 18248|C,-7.8879413119,1.0594285211,0.3726241281|H,-8.3285944272,1.9255 193728,-0.1094922024|H,-8.2707890755,1.0158605096,1.3874974484|C,-8.33 22660016,-0.2280726816,-0.3729982194|H,-7.8916128863,-1.0941635332,0.1 091181111|H,-7.949418238,-0.1845046701,-1.3878715397|C,-9.8352923611,- 0.3594893354,-0.3943389944|H,-10.3601387786,0.4070919412,-0.9389981813 |C,-10.5148404179,-1.3111766002,0.2095705945|H,-10.0265072979,-2.09283 71005,0.7622021449|H,-11.586902839,-1.3514335393,0.1748277335||Version =EM64W-G09RevD.01|State=1-AG|HF=-231.6925353|RMSD=3.305e-009|RMSF=1.89 1e-005|Dipole=0.,0.,0.|Quadrupole=0.8806325,0.102417,-0.9830496,-0.546 7723,0.237424,-2.2543799|PG=CI [X(C6H10)]||@ MODELS ARE TO BE USED, NOT BELIEVED. -- PARAPHRASED BY H. THIEL IN "PRINCIPLES OF ECONOMETRICS" Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 26 14:27:37 2015.