Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3020. 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 12-Nov-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\anti_2_3-21G.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.01712 -0.70338 1.67692 H -0.41979 -1.65067 1.38467 H 0.51992 -0.81234 2.59596 C -1.16504 0.30496 1.86959 H -1.70207 0.41391 0.95056 H -0.76237 1.25225 2.16185 C -2.11956 -0.20688 2.96435 H -1.74338 -0.81402 3.76107 C -3.436 0.11168 2.91866 H -3.81218 0.71883 2.12194 H -4.09921 -0.24395 3.6793 C 0.93741 -0.19154 0.58217 H 0.56123 0.4156 -0.21455 C 2.25385 -0.5101 0.62786 H 2.91706 -0.15447 -0.13279 H 2.63003 -1.11725 1.42458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,12) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 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) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,12) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(4,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(1,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(1,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 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(2,1,4,5) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -60.0 estimate D2E/DX2 ! ! D7 D(12,1,4,5) 60.0 estimate D2E/DX2 ! ! D8 D(12,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(12,1,4,7) -180.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) 90.0 estimate D2E/DX2 ! ! D11 D(2,1,12,14) -90.0 estimate D2E/DX2 ! ! D12 D(3,1,12,13) -150.0 estimate D2E/DX2 ! ! D13 D(3,1,12,14) 30.0 estimate D2E/DX2 ! ! D14 D(4,1,12,13) -30.0 estimate D2E/DX2 ! ! D15 D(4,1,12,14) 150.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 30.0 estimate D2E/DX2 ! ! D17 D(1,4,7,9) -150.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 150.0 estimate D2E/DX2 ! ! D19 D(5,4,7,9) -30.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) -90.0 estimate D2E/DX2 ! ! D21 D(6,4,7,9) 90.0 estimate D2E/DX2 ! ! D22 D(4,7,9,10) 0.0001 estimate D2E/DX2 ! ! D23 D(4,7,9,11) -179.9999 estimate D2E/DX2 ! ! D24 D(8,7,9,10) -179.9999 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 0.0001 estimate D2E/DX2 ! ! D26 D(1,12,14,15) -179.9999 estimate D2E/DX2 ! ! D27 D(1,12,14,16) -0.0001 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0001 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017118 -0.703385 1.676923 2 1 0 -0.419787 -1.650667 1.384666 3 1 0 0.519919 -0.812336 2.595955 4 6 0 -1.165035 0.304963 1.869591 5 1 0 -1.702072 0.413915 0.950558 6 1 0 -0.762365 1.252245 2.161847 7 6 0 -2.119564 -0.206877 2.964348 8 1 0 -1.743384 -0.814023 3.761067 9 6 0 -3.435999 0.111682 2.918657 10 1 0 -3.812180 0.718827 2.121938 11 1 0 -4.099211 -0.243946 3.679301 12 6 0 0.937411 -0.191545 0.582165 13 1 0 0.561231 0.415602 -0.214554 14 6 0 2.253846 -0.510103 0.627856 15 1 0 2.917058 -0.154474 -0.132786 16 1 0 2.630027 -1.117249 1.424575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 3.024610 1.070000 0.000000 6 H 2.148263 3.024610 2.468846 1.070000 1.747303 7 C 2.514809 2.732978 2.732978 1.540000 2.148263 8 H 2.708485 2.845902 2.545589 2.272510 3.067328 9 C 3.727598 3.815302 4.075197 2.509019 2.640315 10 H 4.077159 4.203141 4.619116 2.691159 2.432624 11 H 4.569911 4.558768 4.778395 3.490808 3.691219 12 C 1.540000 2.148263 2.148263 2.514809 2.732978 13 H 2.272510 2.790944 3.067328 2.708485 2.545589 14 C 2.509019 3.003658 2.640315 3.727598 4.075197 15 H 3.490808 3.959267 3.691218 4.569911 4.778395 16 H 2.691159 3.096368 2.432624 4.077159 4.619116 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.790944 1.070000 0.000000 9 C 3.003658 1.355200 2.105120 0.000000 10 H 3.096368 2.105120 3.052261 1.070000 0.000000 11 H 3.959266 2.105120 2.425200 1.070000 1.853294 12 C 2.732978 3.875582 4.204707 4.967682 5.075263 13 H 2.845902 4.204707 4.756972 5.087949 4.967681 14 C 3.815302 4.967682 5.087949 6.165121 6.367042 15 H 4.558767 5.912914 6.108749 7.052906 7.150460 16 H 4.203142 5.075263 4.967681 6.367042 6.734948 11 12 13 14 15 11 H 0.000000 12 C 5.912915 0.000000 13 H 6.108750 1.070000 0.000000 14 C 7.052906 1.355200 2.105120 0.000000 15 H 7.985490 2.105120 2.425200 1.070000 0.000000 16 H 7.150461 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604112 0.413094 0.239379 2 1 0 0.453883 0.707970 1.256915 3 1 0 0.705598 1.284487 -0.373219 4 6 0 -0.604112 -0.413094 -0.239379 5 1 0 -0.705598 -1.284487 0.373219 6 1 0 -0.453883 -0.707970 -1.256915 7 6 0 -1.882488 0.439273 -0.135328 8 1 0 -1.827576 1.501943 -0.247648 9 6 0 -3.077006 -0.156562 0.098496 10 1 0 -3.131918 -1.219232 0.210818 11 1 0 -3.965229 0.435667 0.170790 12 6 0 1.882488 -0.439273 0.135328 13 1 0 1.827576 -1.501943 0.247648 14 6 0 3.077006 0.156562 -0.098496 15 1 0 3.965228 -0.435667 -0.170792 16 1 0 3.131918 1.219232 -0.210817 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753040 1.3077883 1.2564107 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9458805862 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722014. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680294543 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17775 -11.17767 -11.16606 -11.16587 -11.16000 Alpha occ. eigenvalues -- -11.15999 -1.09393 -1.04196 -0.97178 -0.85583 Alpha occ. eigenvalues -- -0.77345 -0.75196 -0.64559 -0.63883 -0.61240 Alpha occ. eigenvalues -- -0.57884 -0.55870 -0.52410 -0.50411 -0.49123 Alpha occ. eigenvalues -- -0.45671 -0.35517 -0.35105 Alpha virt. eigenvalues -- 0.17150 0.18763 0.28700 0.29418 0.29650 Alpha virt. eigenvalues -- 0.31809 0.32573 0.34126 0.36496 0.38612 Alpha virt. eigenvalues -- 0.38880 0.39510 0.45564 0.48310 0.51535 Alpha virt. eigenvalues -- 0.57147 0.57991 0.87976 0.90507 0.94503 Alpha virt. eigenvalues -- 0.96264 0.99667 0.99825 1.00956 1.03597 Alpha virt. eigenvalues -- 1.07069 1.09959 1.10139 1.10410 1.13376 Alpha virt. eigenvalues -- 1.19881 1.22898 1.28471 1.32257 1.33573 Alpha virt. eigenvalues -- 1.37416 1.38031 1.39345 1.41156 1.44614 Alpha virt. eigenvalues -- 1.45057 1.45400 1.61935 1.66986 1.68049 Alpha virt. eigenvalues -- 1.75404 1.76053 2.01746 2.04948 2.16767 Alpha virt. eigenvalues -- 2.57588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.451121 0.382889 0.392744 0.235494 -0.044334 -0.046820 2 H 0.382889 0.492632 -0.022753 -0.046820 -0.001510 0.003303 3 H 0.392744 -0.022753 0.490198 -0.044334 0.003005 -0.001510 4 C 0.235494 -0.046820 -0.044334 5.451121 0.392744 0.382889 5 H -0.044334 -0.001510 0.003005 0.392744 0.490198 -0.022753 6 H -0.046820 0.003303 -0.001510 0.382889 -0.022753 0.492632 7 C -0.079870 0.000297 -0.001007 0.277539 -0.045351 -0.045504 8 H -0.002282 0.000477 0.001669 -0.032422 0.001724 0.001060 9 C 0.002974 0.000133 0.000064 -0.085311 -0.000133 -0.001327 10 H 0.000020 0.000007 0.000001 -0.001583 0.001584 0.000271 11 H -0.000074 -0.000003 0.000001 0.002666 0.000062 -0.000059 12 C 0.277539 -0.045504 -0.045351 -0.079870 -0.001007 0.000297 13 H -0.032422 0.001060 0.001724 -0.002282 0.001669 0.000477 14 C -0.085311 -0.001327 -0.000133 0.002974 0.000064 0.000133 15 H 0.002666 -0.000059 0.000062 -0.000074 0.000001 -0.000003 16 H -0.001583 0.000271 0.001584 0.000020 0.000001 0.000007 7 8 9 10 11 12 1 C -0.079870 -0.002282 0.002974 0.000020 -0.000074 0.277539 2 H 0.000297 0.000477 0.000133 0.000007 -0.000003 -0.045504 3 H -0.001007 0.001669 0.000064 0.000001 0.000001 -0.045351 4 C 0.277539 -0.032422 -0.085311 -0.001583 0.002666 -0.079870 5 H -0.045351 0.001724 -0.000133 0.001584 0.000062 -0.001007 6 H -0.045504 0.001060 -0.001327 0.000271 -0.000059 0.000297 7 C 5.278820 0.398196 0.540405 -0.054113 -0.051049 0.004563 8 H 0.398196 0.446657 -0.038773 0.001977 -0.001300 0.000020 9 C 0.540405 -0.038773 5.213514 0.400332 0.393662 -0.000074 10 H -0.054113 0.001977 0.400332 0.463262 -0.018968 0.000000 11 H -0.051049 -0.001300 0.393662 -0.018968 0.465117 0.000000 12 C 0.004563 0.000020 -0.000074 0.000000 0.000000 5.278820 13 H 0.000020 0.000001 0.000000 0.000000 0.000000 0.398196 14 C -0.000074 0.000000 0.000000 0.000000 0.000000 0.540405 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.051049 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.054113 13 14 15 16 1 C -0.032422 -0.085311 0.002666 -0.001583 2 H 0.001060 -0.001327 -0.000059 0.000271 3 H 0.001724 -0.000133 0.000062 0.001584 4 C -0.002282 0.002974 -0.000074 0.000020 5 H 0.001669 0.000064 0.000001 0.000001 6 H 0.000477 0.000133 -0.000003 0.000007 7 C 0.000020 -0.000074 0.000000 0.000000 8 H 0.000001 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.398196 0.540405 -0.051049 -0.054113 13 H 0.446657 -0.038773 -0.001300 0.001977 14 C -0.038773 5.213514 0.393662 0.400332 15 H -0.001300 0.393662 0.465117 -0.018968 16 H 0.001977 0.400332 -0.018968 0.463262 Mulliken charges: 1 1 C -0.452752 2 H 0.236906 3 H 0.224036 4 C -0.452752 5 H 0.224036 6 H 0.236906 7 C -0.222873 8 H 0.222995 9 C -0.425466 10 H 0.207209 11 H 0.209944 12 C -0.222873 13 H 0.222995 14 C -0.425466 15 H 0.209944 16 H 0.207209 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008190 4 C 0.008191 7 C 0.000122 9 C -0.008312 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= -39.3386 YY= -35.9930 ZZ= -42.3036 XY= -0.1693 XZ= -0.7875 YZ= -0.7656 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1268 YY= 3.2187 ZZ= -3.0919 XY= -0.1693 XZ= -0.7875 YZ= -0.7656 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1086.3571 YYYY= -104.5913 ZZZZ= -63.6176 XXXY= -10.6687 XXXZ= -18.9091 YYYX= 0.5440 YYYZ= -3.7502 ZZZX= 0.2718 ZZZY= 1.0095 XXYY= -193.3240 XXZZ= -231.2060 YYZZ= -29.9209 XXYZ= -3.6348 YYXZ= -1.0083 ZZXY= 1.4117 N-N= 2.109458805862D+02 E-N=-9.599511015118D+02 KE= 2.311246842149D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003082255 0.026155257 -0.026393196 2 1 -0.004719223 -0.009798720 -0.001755561 3 1 0.005549399 -0.003099215 0.007028435 4 6 -0.003082249 -0.026155306 0.026393173 5 1 -0.005549405 0.003099218 -0.007028447 6 1 0.004719209 0.009798708 0.001755567 7 6 -0.050749231 0.026871206 -0.021175864 8 1 0.004822149 -0.000527302 0.001164331 9 6 0.050817939 -0.017628371 0.008587645 10 1 -0.005228477 0.000497673 0.000015860 11 1 -0.005396071 0.002113973 -0.000694734 12 6 0.050749229 -0.026871231 0.021175845 13 1 -0.004822140 0.000527350 -0.001164304 14 6 -0.050817912 0.017628482 -0.008587562 15 1 0.005396051 -0.002114067 0.000694670 16 1 0.005228478 -0.000497657 -0.000015857 ------------------------------------------------------------------- Cartesian Forces: Max 0.050817939 RMS 0.018709224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042840194 RMS 0.009138564 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.52786231D-02 EMin= 2.36824153D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04012003 RMS(Int)= 0.00112764 Iteration 2 RMS(Cart)= 0.00151542 RMS(Int)= 0.00011743 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00011743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R2 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R3 2.91018 0.00705 0.00000 0.02348 0.02348 2.93366 R4 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R5 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R6 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R7 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R8 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R9 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R10 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R11 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 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 0.00215 0.00000 0.00554 0.00554 2.02755 R15 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 A1 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A2 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A3 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A4 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A5 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A6 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A7 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A8 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A9 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A10 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A11 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A12 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A13 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A14 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A15 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A16 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A17 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A18 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 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 0.00407 0.00000 0.02324 0.02324 2.11764 A23 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A24 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 D1 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 D6 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D7 1.04720 -0.00061 0.00000 -0.00894 -0.00909 1.03810 D8 -1.04720 0.00182 0.00000 0.02154 0.02143 -1.02577 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54206 D11 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D12 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D13 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 D14 -0.52360 -0.00054 0.00000 -0.04518 -0.04534 -0.56894 D15 2.61799 -0.00039 0.00000 -0.03991 -0.04011 2.57788 D16 0.52360 0.00054 0.00000 0.04518 0.04534 0.56894 D17 -2.61799 0.00039 0.00000 0.03991 0.04011 -2.57788 D18 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D19 -0.52360 0.00255 0.00000 0.05915 0.05902 -0.46458 D20 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54207 D21 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D22 0.00000 0.00053 0.00000 0.01353 0.01357 0.01357 D23 -3.14159 0.00041 0.00000 0.01074 0.01078 -3.13082 D24 -3.14159 0.00039 0.00000 0.00826 0.00822 -3.13337 D25 0.00000 0.00027 0.00000 0.00546 0.00542 0.00543 D26 -3.14159 -0.00041 0.00000 -0.01074 -0.01078 3.13082 D27 0.00000 -0.00053 0.00000 -0.01353 -0.01357 -0.01357 D28 0.00000 -0.00027 0.00000 -0.00546 -0.00543 -0.00543 D29 3.14159 -0.00039 0.00000 -0.00826 -0.00822 3.13337 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009139 0.000300 NO Maximum Displacement 0.107300 0.001800 NO RMS Displacement 0.039601 0.001200 NO Predicted change in Energy=-8.207750D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012695 -0.703474 1.656213 2 1 0 -0.435592 -1.653575 1.347142 3 1 0 0.525282 -0.853335 2.583508 4 6 0 -1.169458 0.305052 1.890301 5 1 0 -1.707435 0.454913 0.963005 6 1 0 -0.746561 1.255154 2.199372 7 6 0 -2.158787 -0.171947 2.947527 8 1 0 -1.760547 -0.762804 3.751000 9 6 0 -3.443631 0.103980 2.925585 10 1 0 -3.868961 0.685762 2.130794 11 1 0 -4.102485 -0.245076 3.697115 12 6 0 0.976634 -0.226475 0.598987 13 1 0 0.578395 0.364383 -0.204486 14 6 0 2.261478 -0.502401 0.620928 15 1 0 2.920332 -0.153346 -0.150601 16 1 0 2.686808 -1.084184 1.415719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084924 0.000000 3 H 1.082476 1.758484 0.000000 4 C 1.552424 2.160972 2.166689 0.000000 5 H 2.166689 2.492161 3.053288 1.082476 0.000000 6 H 2.160972 3.046917 2.492161 1.084924 1.758484 7 C 2.560414 2.779542 2.793031 1.524476 2.129553 8 H 2.728853 2.885743 2.568316 2.225288 3.042790 9 C 3.746279 3.824759 4.097040 2.506813 2.643720 10 H 4.126256 4.227840 4.677941 2.736803 2.467634 11 H 4.593668 4.577373 4.798575 3.488534 3.701568 12 C 1.524476 2.142600 2.129553 2.560414 2.793031 13 H 2.225288 2.740050 3.042790 2.728853 2.568316 14 C 2.506813 3.021056 2.643720 3.746279 4.097040 15 H 3.488534 3.969402 3.701568 4.593668 4.798575 16 H 2.736804 3.174632 2.467634 4.126256 4.677942 6 7 8 9 10 6 H 0.000000 7 C 2.142600 0.000000 8 H 2.740050 1.073907 0.000000 9 C 3.021055 1.314322 2.065283 0.000000 10 H 3.174632 2.080243 3.028006 1.072879 0.000000 11 H 3.969401 2.084512 2.399087 1.072933 1.836941 12 C 2.779542 3.917841 4.208919 5.006097 5.163177 13 H 2.885743 4.208919 4.731498 5.103122 5.033467 14 C 3.824759 5.006097 5.103122 6.182833 6.424462 15 H 4.577373 5.949470 6.124097 7.073130 7.211336 16 H 4.227840 5.163177 5.033467 6.424462 6.828041 11 12 13 14 15 11 H 0.000000 12 C 5.949470 0.000000 13 H 6.124097 1.073907 0.000000 14 C 7.073130 1.314322 2.065283 0.000000 15 H 8.008326 2.084512 2.399087 1.072933 0.000000 16 H 7.211336 2.080243 3.028006 1.072879 1.836941 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.618239 0.396741 0.250762 2 1 0 0.458293 0.672841 1.287703 3 1 0 0.723619 1.302451 -0.332624 4 6 0 -0.618239 -0.396741 -0.250762 5 1 0 -0.723619 -1.302451 0.332624 6 1 0 -0.458293 -0.672841 -1.287703 7 6 0 -1.912591 0.400635 -0.137312 8 1 0 -1.838847 1.463815 -0.269546 9 6 0 -3.086559 -0.139233 0.103073 10 1 0 -3.187526 -1.197661 0.246618 11 1 0 -3.974190 0.460309 0.165083 12 6 0 1.912591 -0.400635 0.137312 13 1 0 1.838847 -1.463815 0.269546 14 6 0 3.086559 0.139233 -0.103073 15 1 0 3.974190 -0.460309 -0.165083 16 1 0 3.187526 1.197661 -0.246617 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162855 1.2881835 1.2438667 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2487304445 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\anti_2_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001327 -0.000244 0.000335 Ang= -0.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721981. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688455770 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040741 0.005431937 -0.004618474 2 1 -0.000668501 -0.000842224 0.000480904 3 1 -0.000842447 -0.002534838 0.001841127 4 6 -0.000040742 -0.005431920 0.004618482 5 1 0.000842448 0.002534835 -0.001841122 6 1 0.000668512 0.000842228 -0.000480913 7 6 0.004669732 0.000771852 -0.004462344 8 1 0.002545426 0.000143048 0.001517729 9 6 0.000864993 -0.001471073 0.000008730 10 1 -0.003275053 0.000312929 0.000187790 11 1 -0.001610133 0.001236238 -0.000798599 12 6 -0.004669742 -0.000771879 0.004462329 13 1 -0.002545423 -0.000143033 -0.001517719 14 6 -0.000865001 0.001471039 -0.000008745 15 1 0.001610133 -0.001236230 0.000798604 16 1 0.003275057 -0.000312910 -0.000187778 ------------------------------------------------------------------- Cartesian Forces: Max 0.005431937 RMS 0.002348741 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 0.004843764 RMS 0.001850572 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.16D-03 DEPred=-8.21D-03 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 5.0454D-01 8.1820D-01 Trust test= 9.94D-01 RLast= 2.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01243 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03992 Eigenvalues --- 0.03997 0.05280 0.05322 0.09184 0.09220 Eigenvalues --- 0.12744 0.12789 0.14673 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.20961 0.22000 Eigenvalues --- 0.22014 0.23579 0.27788 0.28519 0.29063 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37419 Eigenvalues --- 0.53930 0.60647 RFO step: Lambda=-2.53124817D-03 EMin= 2.34634071D-03 Quartic linear search produced a step of 0.05130. Iteration 1 RMS(Cart)= 0.08693799 RMS(Int)= 0.00282821 Iteration 2 RMS(Cart)= 0.00384257 RMS(Int)= 0.00003187 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00003155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R2 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R3 2.93366 -0.00435 0.00120 -0.01500 -0.01380 2.91986 R4 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R5 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R6 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R7 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R8 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R9 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R10 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R11 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 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 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R15 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 A1 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A2 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A3 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A4 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A5 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A6 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A7 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A8 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A9 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A10 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A11 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A12 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A13 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A14 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A15 2.08347 0.00063 -0.00056 0.00558 0.00499 2.08847 A16 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A17 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A18 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 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 0.00558 0.00499 2.08847 A22 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A23 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A24 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 D1 -1.07772 -0.00087 -0.00157 -0.01662 -0.01818 -1.09590 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 1.02577 0.00018 -0.00110 0.00281 0.00171 1.02748 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.07772 0.00087 0.00157 0.01662 0.01818 1.09590 D6 -1.03810 0.00105 0.00047 0.01943 0.01989 -1.01821 D7 1.03810 -0.00105 -0.00047 -0.01943 -0.01989 1.01821 D8 -1.02577 -0.00018 0.00110 -0.00281 -0.00171 -1.02748 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 1.54206 -0.00108 -0.00147 -0.16575 -0.16719 1.37487 D11 -1.59430 -0.00087 -0.00121 -0.15104 -0.15230 -1.74661 D12 -2.68223 -0.00071 -0.00330 -0.16791 -0.17114 -2.85337 D13 0.46458 -0.00049 -0.00303 -0.15320 -0.15625 0.30833 D14 -0.56894 -0.00090 -0.00233 -0.16081 -0.16310 -0.73204 D15 2.57788 -0.00069 -0.00206 -0.14610 -0.14821 2.42967 D16 0.56894 0.00090 0.00233 0.16081 0.16310 0.73204 D17 -2.57788 0.00069 0.00206 0.14610 0.14821 -2.42967 D18 2.68223 0.00071 0.00330 0.16791 0.17114 2.85337 D19 -0.46458 0.00049 0.00303 0.15320 0.15625 -0.30833 D20 -1.54207 0.00108 0.00147 0.16575 0.16719 -1.37487 D21 1.59430 0.00087 0.00121 0.15104 0.15230 1.74661 D22 0.01357 0.00028 0.00070 0.01346 0.01422 0.02779 D23 -3.13082 0.00041 0.00055 0.01804 0.01865 -3.11217 D24 -3.13337 0.00006 0.00042 -0.00167 -0.00131 -3.13468 D25 0.00543 0.00018 0.00028 0.00290 0.00312 0.00855 D26 3.13082 -0.00041 -0.00055 -0.01804 -0.01865 3.11217 D27 -0.01357 -0.00028 -0.00070 -0.01346 -0.01422 -0.02779 D28 -0.00543 -0.00018 -0.00028 -0.00290 -0.00312 -0.00855 D29 3.13337 -0.00006 -0.00042 0.00167 0.00131 3.13468 Item Value Threshold Converged? Maximum Force 0.004844 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.223776 0.001800 NO RMS Displacement 0.087193 0.001200 NO Predicted change in Energy=-1.725013D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049754 -0.730947 1.628069 2 1 0 -0.536920 -1.638349 1.279200 3 1 0 0.472992 -0.971751 2.548656 4 6 0 -1.132399 0.332525 1.918444 5 1 0 -1.655145 0.573330 0.997858 6 1 0 -0.645233 1.239928 2.267314 7 6 0 -2.128496 -0.135693 2.958051 8 1 0 -1.709072 -0.656925 3.802237 9 6 0 -3.425835 0.070894 2.899877 10 1 0 -3.883884 0.581155 2.071886 11 1 0 -4.085944 -0.260090 3.678619 12 6 0 0.946343 -0.262728 0.588463 13 1 0 0.526919 0.258504 -0.255723 14 6 0 2.243683 -0.469315 0.646637 15 1 0 2.903791 -0.138332 -0.132106 16 1 0 2.701731 -0.979576 1.474628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087391 0.000000 3 H 1.085693 1.753794 0.000000 4 C 1.545124 2.155824 2.162310 0.000000 5 H 2.162310 2.494214 3.053067 1.085693 0.000000 6 H 2.155824 3.045091 2.494214 1.087391 1.753794 7 C 2.538571 2.758555 2.763030 1.514008 2.137552 8 H 2.736022 2.950059 2.536136 2.204595 3.062838 9 C 3.695723 3.727457 4.051089 2.508289 2.646783 10 H 4.076657 4.093497 4.649860 2.766953 2.474040 11 H 4.551625 4.500265 4.750493 3.488960 3.713469 12 C 1.514008 2.137644 2.137552 2.538571 2.763030 13 H 2.204595 2.661916 3.062838 2.736022 2.536135 14 C 2.508289 3.081968 2.646783 3.695723 4.051089 15 H 3.488960 4.010029 3.713469 4.551625 4.750492 16 H 2.766953 3.310745 2.474040 4.076657 4.649859 6 7 8 9 10 6 H 0.000000 7 C 2.137644 0.000000 8 H 2.661915 1.077149 0.000000 9 C 3.081968 1.314973 2.071534 0.000000 10 H 3.310745 2.092976 3.042493 1.075055 0.000000 11 H 4.010029 2.089569 2.412941 1.073188 1.824860 12 C 2.758555 3.884033 4.187476 4.956801 5.122867 13 H 2.950059 4.187476 4.722785 5.061351 4.997704 14 C 3.727457 4.956801 5.061351 6.124733 6.378235 15 H 4.500265 5.905335 6.084940 7.021457 7.172710 16 H 4.093496 5.122867 4.997704 6.378235 6.794330 11 12 13 14 15 11 H 0.000000 12 C 5.905335 0.000000 13 H 6.084940 1.077149 0.000000 14 C 7.021458 1.314973 2.071534 0.000000 15 H 7.961963 2.089569 2.412941 1.073188 0.000000 16 H 7.172710 2.092976 3.042493 1.075055 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.598169 0.369612 0.320051 2 1 0 0.391499 0.517551 1.377322 3 1 0 0.699684 1.349983 -0.135249 4 6 0 -0.598169 -0.369612 -0.320051 5 1 0 -0.699684 -1.349983 0.135250 6 1 0 -0.391499 -0.517551 -1.377322 7 6 0 -1.893882 0.397624 -0.162899 8 1 0 -1.827063 1.460702 -0.323060 9 6 0 -3.056347 -0.145197 0.125498 10 1 0 -3.163817 -1.200779 0.298532 11 1 0 -3.951279 0.442459 0.199600 12 6 0 1.893882 -0.397624 0.162899 13 1 0 1.827063 -1.460702 0.323060 14 6 0 3.056347 0.145196 -0.125498 15 1 0 3.951278 -0.442459 -0.199600 16 1 0 3.163817 1.200779 -0.298532 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5869087 1.3081807 1.2699715 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.9260057231 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\anti_2_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999674 -0.025482 0.000945 -0.000843 Ang= -2.92 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722153. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690495145 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001381006 -0.000186668 -0.000175097 2 1 -0.000209202 0.000676539 -0.000100968 3 1 -0.000231929 -0.000959563 -0.000611155 4 6 -0.001381007 0.000186663 0.000175090 5 1 0.000231928 0.000959561 0.000611155 6 1 0.000209200 -0.000676541 0.000100972 7 6 0.002536829 0.000954492 -0.000376888 8 1 -0.000007618 0.000943196 0.000428367 9 6 -0.001563196 -0.000689022 -0.000616046 10 1 0.000150969 -0.000026236 0.000294715 11 1 -0.000215006 -0.000339637 -0.000132080 12 6 -0.002536825 -0.000954470 0.000376901 13 1 0.000007617 -0.000943211 -0.000428376 14 6 0.001563201 0.000689049 0.000616058 15 1 0.000215005 0.000339628 0.000132075 16 1 -0.000150971 0.000026221 -0.000294724 ------------------------------------------------------------------- Cartesian Forces: Max 0.002536829 RMS 0.000816022 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 0.001459746 RMS 0.000504082 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.04D-03 DEPred=-1.73D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.62D-01 DXNew= 8.4853D-01 1.6850D+00 Trust test= 1.18D+00 RLast= 5.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00237 0.00237 0.01259 0.01313 Eigenvalues --- 0.02681 0.02681 0.02682 0.02767 0.04000 Eigenvalues --- 0.04004 0.05332 0.05348 0.09113 0.09251 Eigenvalues --- 0.12712 0.12807 0.15851 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16463 0.21002 0.21970 Eigenvalues --- 0.22001 0.23527 0.27445 0.28519 0.30722 Eigenvalues --- 0.37178 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37319 0.37854 Eigenvalues --- 0.53930 0.59874 RFO step: Lambda=-1.38464826D-03 EMin= 1.23155038D-03 Quartic linear search produced a step of 0.86699. Iteration 1 RMS(Cart)= 0.10845454 RMS(Int)= 0.03608777 Iteration 2 RMS(Cart)= 0.04752572 RMS(Int)= 0.00079848 Iteration 3 RMS(Cart)= 0.00110401 RMS(Int)= 0.00003916 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00003915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R2 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R3 2.91986 0.00102 -0.01196 0.01194 -0.00003 2.91984 R4 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R5 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R6 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R7 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R8 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R9 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R10 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R11 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 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 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R15 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 A1 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A2 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A3 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A4 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A5 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A6 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A7 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A8 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A9 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A10 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A11 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A12 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A13 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A14 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A15 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A16 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A17 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A18 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 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 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A23 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A24 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 D1 -1.09590 -0.00003 -0.01576 0.00536 -0.01040 -1.10630 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 1.02748 0.00011 0.00148 0.00206 0.00354 1.03102 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 1.09590 0.00003 0.01577 -0.00536 0.01040 1.10630 D6 -1.01821 0.00014 0.01725 -0.00330 0.01394 -1.00427 D7 1.01821 -0.00014 -0.01725 0.00330 -0.01394 1.00427 D8 -1.02748 -0.00011 -0.00148 -0.00206 -0.00354 -1.03102 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.37487 -0.00055 -0.14495 -0.12547 -0.27042 1.10445 D11 -1.74661 -0.00084 -0.13204 -0.16496 -0.29701 -2.04362 D12 -2.85337 -0.00066 -0.14838 -0.12747 -0.27583 -3.12920 D13 0.30833 -0.00094 -0.13547 -0.16696 -0.30242 0.00591 D14 -0.73204 -0.00051 -0.14141 -0.12536 -0.26676 -0.99880 D15 2.42967 -0.00079 -0.12850 -0.16485 -0.29335 2.13632 D16 0.73204 0.00051 0.14141 0.12536 0.26676 0.99880 D17 -2.42967 0.00080 0.12850 0.16485 0.29335 -2.13632 D18 2.85337 0.00066 0.14838 0.12747 0.27583 3.12920 D19 -0.30833 0.00094 0.13547 0.16696 0.30242 -0.00591 D20 -1.37487 0.00055 0.14495 0.12547 0.27042 -1.10445 D21 1.74661 0.00084 0.13204 0.16496 0.29701 2.04362 D22 0.02779 -0.00026 0.01233 -0.02984 -0.01750 0.01029 D23 -3.11217 -0.00048 0.01617 -0.04393 -0.02775 -3.13992 D24 -3.13468 0.00003 -0.00113 0.01128 0.01014 -3.12454 D25 0.00855 -0.00018 0.00271 -0.00281 -0.00011 0.00844 D26 3.11217 0.00048 -0.01617 0.04392 0.02775 3.13992 D27 -0.02779 0.00026 -0.01233 0.02984 0.01750 -0.01029 D28 -0.00855 0.00018 -0.00271 0.00281 0.00011 -0.00844 D29 3.13468 -0.00003 0.00113 -0.01128 -0.01014 3.12454 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.372596 0.001800 NO RMS Displacement 0.154835 0.001200 NO Predicted change in Energy=-1.940810D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118295 -0.776496 1.573106 2 1 0 -0.714926 -1.592163 1.170232 3 1 0 0.384638 -1.156858 2.457963 4 6 0 -1.063858 0.378075 1.973408 5 1 0 -1.566791 0.758437 1.088550 6 1 0 -0.467227 1.193742 2.376281 7 6 0 -2.075841 -0.056480 3.000097 8 1 0 -1.657437 -0.459756 3.908574 9 6 0 -3.382827 0.015667 2.860433 10 1 0 -3.846341 0.395564 1.967457 11 1 0 -4.057022 -0.309283 3.630290 12 6 0 0.893689 -0.341942 0.546417 13 1 0 0.475284 0.061334 -0.362061 14 6 0 2.200674 -0.414088 0.686081 15 1 0 2.874869 -0.089138 -0.083777 16 1 0 2.664188 -0.793985 1.579056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087928 0.000000 3 H 1.086549 1.748365 0.000000 4 C 1.545111 2.156080 2.165400 0.000000 5 H 2.165400 2.501533 3.058059 1.086549 0.000000 6 H 2.156080 3.045845 2.501533 1.087928 1.748366 7 C 2.527196 2.749331 2.749309 1.505669 2.139447 8 H 2.814906 3.109532 2.600057 2.190699 3.073230 9 C 3.597486 3.543951 3.966181 2.509137 2.643721 10 H 3.927794 3.793729 4.533409 2.782544 2.469919 11 H 4.468095 4.343647 4.671304 3.489520 3.715067 12 C 1.505669 2.130690 2.139447 2.527196 2.749309 13 H 2.190699 2.549230 3.073230 2.814906 2.600057 14 C 2.509137 3.181664 2.643721 3.597486 3.966181 15 H 3.489520 4.088796 3.715067 4.468095 4.671304 16 H 2.782544 3.496089 2.469919 3.927794 4.533409 6 7 8 9 10 6 H 0.000000 7 C 2.130690 0.000000 8 H 2.549230 1.078436 0.000000 9 C 3.181664 1.316405 2.074029 0.000000 10 H 3.496089 2.098894 3.048083 1.075440 0.000000 11 H 4.088796 2.094309 2.420350 1.073691 1.818299 12 C 2.749331 3.862660 4.222111 4.875565 5.003114 13 H 3.109532 4.222111 4.801911 5.027083 4.920854 14 C 3.543951 4.875565 5.027083 6.007327 6.234088 15 H 4.343648 5.832742 6.051283 6.916510 7.043945 16 H 3.793730 5.003114 4.920854 6.234088 6.629696 11 12 13 14 15 11 H 0.000000 12 C 5.832742 0.000000 13 H 6.051283 1.078436 0.000000 14 C 6.916510 1.316405 2.074029 0.000000 15 H 7.867266 2.094309 2.420350 1.073691 0.000000 16 H 7.043945 2.098894 3.048083 1.075440 1.818299 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.561943 0.265320 0.458985 2 1 0 0.272919 0.100969 1.494862 3 1 0 0.664555 1.338505 0.323578 4 6 0 -0.561943 -0.265320 -0.458985 5 1 0 -0.664555 -1.338505 -0.323578 6 1 0 -0.272919 -0.100969 -1.494862 7 6 0 -1.875335 0.420370 -0.190904 8 1 0 -1.856757 1.493881 -0.292164 9 6 0 -2.994273 -0.182665 0.151510 10 1 0 -3.057961 -1.248530 0.279759 11 1 0 -3.903241 0.360600 0.328862 12 6 0 1.875335 -0.420370 0.190904 13 1 0 1.856757 -1.493881 0.292165 14 6 0 2.994273 0.182665 -0.151509 15 1 0 3.903241 -0.360600 -0.328862 16 1 0 3.057961 1.248530 -0.279759 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8481221 1.3424843 1.3195703 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7512950211 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\anti_2_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996314 -0.085717 0.001581 -0.002817 Ang= -9.84 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722294. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692174746 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000774892 -0.005009958 0.001935568 2 1 -0.000357725 0.001405321 0.000127516 3 1 0.000234140 0.000784563 -0.000885653 4 6 -0.000774893 0.005009975 -0.001935558 5 1 -0.000234139 -0.000784561 0.000885653 6 1 0.000357725 -0.001405321 -0.000127519 7 6 -0.000879688 -0.001265920 0.002005536 8 1 -0.001049158 0.000948871 -0.000101999 9 6 -0.001175106 -0.000954173 -0.000979435 10 1 0.001575864 0.000707454 0.000127507 11 1 0.000928232 -0.000319013 0.000528510 12 6 0.000879689 0.001265879 -0.002005554 13 1 0.001049158 -0.000948851 0.000102008 14 6 0.001175105 0.000954137 0.000979419 15 1 -0.000928232 0.000319033 -0.000528501 16 1 -0.001575864 -0.000707436 -0.000127499 ------------------------------------------------------------------- Cartesian Forces: Max 0.005009975 RMS 0.001427759 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 0.002317644 RMS 0.000813542 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.68D-03 DEPred=-1.94D-03 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 9.89D-01 DXNew= 1.4270D+00 2.9657D+00 Trust test= 8.65D-01 RLast= 9.89D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00168 0.00237 0.00237 0.01265 0.01334 Eigenvalues --- 0.02681 0.02682 0.02721 0.02756 0.04006 Eigenvalues --- 0.04023 0.05330 0.05432 0.09078 0.09273 Eigenvalues --- 0.12696 0.12841 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16941 0.21443 0.21939 Eigenvalues --- 0.22000 0.23519 0.27659 0.28519 0.30872 Eigenvalues --- 0.37205 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37282 0.37825 Eigenvalues --- 0.53930 0.60637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.11531783D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29900 -0.29900 Iteration 1 RMS(Cart)= 0.07699599 RMS(Int)= 0.00211502 Iteration 2 RMS(Cart)= 0.00283410 RMS(Int)= 0.00003407 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00003400 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R2 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R3 2.91984 0.00232 -0.00001 0.00676 0.00676 2.92659 R4 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R5 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R6 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R7 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R8 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R9 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R10 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R11 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 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 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R15 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 A1 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A2 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A3 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A4 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A5 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A6 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A7 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A8 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A9 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A10 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A11 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A12 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A13 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A14 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A15 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A16 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A17 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A18 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 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 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A23 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A24 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 D1 -1.10630 0.00036 -0.00311 0.00817 0.00505 -1.10125 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 1.03102 -0.00016 0.00106 -0.00224 -0.00119 1.02983 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.10630 -0.00036 0.00311 -0.00817 -0.00505 1.10125 D6 -1.00427 -0.00052 0.00417 -0.01041 -0.00624 -1.01051 D7 1.00427 0.00052 -0.00417 0.01041 0.00624 1.01051 D8 -1.03102 0.00016 -0.00106 0.00224 0.00119 -1.02983 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.10445 -0.00064 -0.08086 -0.07555 -0.15644 0.94802 D11 -2.04362 -0.00062 -0.08881 -0.06133 -0.15015 -2.19377 D12 -3.12920 0.00002 -0.08247 -0.06150 -0.14399 3.01000 D13 0.00591 0.00005 -0.09042 -0.04729 -0.13770 -0.13179 D14 -0.99880 -0.00015 -0.07976 -0.07027 -0.15003 -1.14883 D15 2.13632 -0.00012 -0.08771 -0.05606 -0.14374 1.99257 D16 0.99880 0.00015 0.07976 0.07027 0.15003 1.14883 D17 -2.13632 0.00012 0.08771 0.05606 0.14374 -1.99257 D18 3.12920 -0.00002 0.08247 0.06150 0.14399 -3.01000 D19 -0.00591 -0.00005 0.09042 0.04729 0.13770 0.13178 D20 -1.10445 0.00064 0.08086 0.07555 0.15644 -0.94801 D21 2.04362 0.00062 0.08881 0.06133 0.15015 2.19377 D22 0.01029 -0.00059 -0.00523 -0.01935 -0.02460 -0.01431 D23 -3.13992 -0.00006 -0.00830 0.01047 0.00216 -3.13776 D24 -3.12454 -0.00062 0.00303 -0.03422 -0.03117 3.12748 D25 0.00844 -0.00009 -0.00003 -0.00440 -0.00441 0.00403 D26 3.13992 0.00006 0.00830 -0.01047 -0.00215 3.13776 D27 -0.01029 0.00059 0.00523 0.01935 0.02460 0.01431 D28 -0.00844 0.00009 0.00003 0.00440 0.00441 -0.00403 D29 3.12454 0.00062 -0.00303 0.03422 0.03117 -3.12748 Item Value Threshold Converged? Maximum Force 0.002318 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.195459 0.001800 NO RMS Displacement 0.077210 0.001200 NO Predicted change in Energy=-3.346117D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.153396 -0.796057 1.545620 2 1 0 -0.803991 -1.556725 1.122670 3 1 0 0.339861 -1.233108 2.408212 4 6 0 -1.028757 0.397635 2.000894 5 1 0 -1.522013 0.834687 1.138301 6 1 0 -0.378162 1.158303 2.423843 7 6 0 -2.051024 -0.027613 3.023349 8 1 0 -1.648379 -0.356323 3.967386 9 6 0 -3.353667 -0.021567 2.838507 10 1 0 -3.797473 0.310432 1.917448 11 1 0 -4.037360 -0.332849 3.605409 12 6 0 0.868871 -0.370808 0.523165 13 1 0 0.466227 -0.042098 -0.420872 14 6 0 2.171514 -0.376854 0.708006 15 1 0 2.855208 -0.065571 -0.058895 16 1 0 2.615321 -0.708853 1.629066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086635 0.000000 3 H 1.085533 1.750926 0.000000 4 C 1.548687 2.154372 2.167567 0.000000 5 H 2.167567 2.496928 3.058599 1.085533 0.000000 6 H 2.154372 3.040684 2.496928 1.086635 1.750926 7 C 2.524912 2.739681 2.747351 1.507077 2.139350 8 H 2.879807 3.200994 2.674485 2.195330 3.072164 9 C 3.537389 3.435353 3.910899 2.506498 2.641747 10 H 3.826470 3.616474 4.443073 2.771346 2.461632 11 H 4.420687 4.256353 4.626425 3.487087 3.711702 12 C 1.507077 2.136416 2.139350 2.524912 2.747351 13 H 2.195330 2.508001 3.072164 2.879807 2.674485 14 C 2.506498 3.227642 2.641747 3.537389 3.910899 15 H 3.487087 4.124242 3.711702 4.420686 4.626425 16 H 2.771346 3.559075 2.461632 3.826470 4.443073 6 7 8 9 10 6 H 0.000000 7 C 2.136416 0.000000 8 H 2.508001 1.077673 0.000000 9 C 3.227642 1.315706 2.072301 0.000000 10 H 3.559075 2.094607 3.043914 1.074960 0.000000 11 H 4.124242 2.092247 2.416363 1.073532 1.822243 12 C 2.739681 3.859337 4.266077 4.828313 4.917609 13 H 3.200993 4.266077 4.881301 5.021510 4.875567 14 C 3.435353 4.828313 5.021510 5.932359 6.128941 15 H 4.256352 5.794202 6.047956 6.851788 6.950214 16 H 3.616473 4.917609 4.875567 6.128941 6.499695 11 12 13 14 15 11 H 0.000000 12 C 5.794202 0.000000 13 H 6.047956 1.077673 0.000000 14 C 6.851788 1.315706 2.072301 0.000000 15 H 7.810637 2.092247 2.416363 1.073532 0.000000 16 H 6.950214 2.094607 3.043914 1.074960 1.822243 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541624 0.153556 0.531669 2 1 0 0.208072 -0.244943 1.485984 3 1 0 0.642733 1.228348 0.645611 4 6 0 -0.541624 -0.153556 -0.531669 5 1 0 -0.642733 -1.228348 -0.645611 6 1 0 -0.208071 0.244943 -1.485984 7 6 0 -1.868335 0.456010 -0.158111 8 1 0 -1.893087 1.533349 -0.147776 9 6 0 -2.954307 -0.222505 0.144155 10 1 0 -2.976736 -1.297180 0.133697 11 1 0 -3.875692 0.265334 0.400153 12 6 0 1.868335 -0.456010 0.158111 13 1 0 1.893087 -1.533349 0.147775 14 6 0 2.954307 0.222505 -0.144155 15 1 0 3.875692 -0.265335 -0.400154 16 1 0 2.976736 1.297180 -0.133698 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9220205 1.3653890 1.3484932 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1938087998 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\anti_2_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996212 -0.086927 0.000968 -0.002056 Ang= -9.98 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722238. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692458178 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000424038 -0.002266417 0.000667281 2 1 0.000316771 0.000612174 0.000068850 3 1 0.000124745 0.000571731 -0.000302778 4 6 -0.000424032 0.002266372 -0.000667310 5 1 -0.000124746 -0.000571732 0.000302775 6 1 -0.000316782 -0.000612177 -0.000068838 7 6 0.000165192 0.000935805 0.001963783 8 1 -0.000379964 -0.000545536 -0.000537318 9 6 -0.001174326 0.000910097 -0.000067014 10 1 0.000609619 -0.000274564 -0.000193644 11 1 0.000356573 -0.000680068 -0.000039748 12 6 -0.000165191 -0.000935705 -0.001963742 13 1 0.000379965 0.000545488 0.000537299 14 6 0.001174325 -0.000910021 0.000067041 15 1 -0.000356571 0.000680029 0.000039734 16 1 -0.000609618 0.000274522 0.000193628 ------------------------------------------------------------------- Cartesian Forces: Max 0.002266417 RMS 0.000802417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002032730 RMS 0.000475284 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=-4.48870332D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86287 0.14353 -0.00640 Iteration 1 RMS(Cart)= 0.00877879 RMS(Int)= 0.00010047 Iteration 2 RMS(Cart)= 0.00013975 RMS(Int)= 0.00003846 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R2 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R3 2.92659 0.00203 -0.00093 0.00669 0.00576 2.93235 R4 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R5 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R6 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R7 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R8 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R9 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R10 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R11 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 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 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R15 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 A1 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A2 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A3 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A4 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A5 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A6 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A7 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A8 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A9 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A10 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A11 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A12 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A13 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A14 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A15 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A16 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A17 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A18 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 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 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A23 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A24 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 D1 -1.10125 0.00018 -0.00076 0.00452 0.00376 -1.09749 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 1.02983 -0.00001 0.00019 -0.00066 -0.00047 1.02936 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 1.10125 -0.00018 0.00076 -0.00452 -0.00376 1.09749 D6 -1.01051 -0.00018 0.00095 -0.00518 -0.00423 -1.01475 D7 1.01051 0.00018 -0.00095 0.00518 0.00424 1.01475 D8 -1.02983 0.00001 -0.00019 0.00066 0.00047 -1.02936 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.94802 0.00027 0.01972 -0.00253 0.01720 0.96521 D11 -2.19377 -0.00025 0.01869 -0.03027 -0.01159 -2.20536 D12 3.01000 0.00039 0.01798 0.00427 0.02226 3.03225 D13 -0.13179 -0.00012 0.01695 -0.02347 -0.00653 -0.13832 D14 -1.14883 0.00031 0.01887 -0.00048 0.01840 -1.13043 D15 1.99257 -0.00020 0.01783 -0.02822 -0.01039 1.98218 D16 1.14883 -0.00031 -0.01887 0.00047 -0.01840 1.13043 D17 -1.99257 0.00020 -0.01783 0.02822 0.01039 -1.98218 D18 -3.01000 -0.00039 -0.01798 -0.00427 -0.02226 -3.03226 D19 0.13178 0.00012 -0.01695 0.02347 0.00653 0.13832 D20 -0.94801 -0.00027 -0.01972 0.00253 -0.01720 -0.96522 D21 2.19377 0.00025 -0.01869 0.03027 0.01159 2.20536 D22 -0.01431 0.00003 0.00326 -0.01205 -0.00877 -0.02308 D23 -3.13776 -0.00084 -0.00047 -0.03005 -0.03051 3.11491 D24 3.12748 0.00057 0.00434 0.01681 0.02114 -3.13457 D25 0.00403 -0.00030 0.00060 -0.00120 -0.00061 0.00342 D26 3.13776 0.00084 0.00047 0.03005 0.03051 -3.11491 D27 0.01431 -0.00003 -0.00326 0.01205 0.00877 0.02308 D28 -0.00403 0.00030 -0.00060 0.00120 0.00061 -0.00342 D29 -3.12748 -0.00057 -0.00434 -0.01681 -0.02113 3.13457 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.026563 0.001800 NO RMS Displacement 0.008839 0.001200 NO Predicted change in Energy=-9.020733D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155645 -0.800025 1.546560 2 1 0 -0.811074 -1.558871 1.130525 3 1 0 0.341272 -1.230982 2.409295 4 6 0 -1.026508 0.401604 1.999954 5 1 0 -1.523425 0.832560 1.137219 6 1 0 -0.371079 1.160450 2.415989 7 6 0 -2.047753 -0.017047 3.029217 8 1 0 -1.646455 -0.360518 3.967871 9 6 0 -3.350127 -0.016059 2.839019 10 1 0 -3.788109 0.313011 1.914338 11 1 0 -4.033666 -0.346906 3.597576 12 6 0 0.865600 -0.381374 0.517297 13 1 0 0.464302 -0.037904 -0.421358 14 6 0 2.167974 -0.382362 0.707494 15 1 0 2.851513 -0.051516 -0.051062 16 1 0 2.605956 -0.711433 1.632175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085596 0.000000 3 H 1.084879 1.752332 0.000000 4 C 1.551734 2.155407 2.168805 0.000000 5 H 2.168805 2.495282 3.058346 1.084879 0.000000 6 H 2.155407 3.039855 2.495282 1.085596 1.752332 7 C 2.528122 2.740735 2.750524 1.509170 2.139255 8 H 2.877226 3.191308 2.671690 2.199514 3.074275 9 C 3.534086 3.427246 3.909876 2.505530 2.636877 10 H 3.816924 3.602922 4.436292 2.764349 2.450029 11 H 4.410332 4.235599 4.618840 3.486497 3.707534 12 C 1.509170 2.138641 2.139255 2.528122 2.750524 13 H 2.199514 2.519576 3.074275 2.877226 2.671690 14 C 2.505530 3.230767 2.636877 3.534086 3.909876 15 H 3.486497 4.133136 3.707534 4.410332 4.618840 16 H 2.764349 3.556108 2.450029 3.816924 4.436292 6 7 8 9 10 6 H 0.000000 7 C 2.138641 0.000000 8 H 2.519576 1.077072 0.000000 9 C 3.230767 1.316189 2.072548 0.000000 10 H 3.556108 2.093020 3.042585 1.074779 0.000000 11 H 4.133136 2.091815 2.415798 1.073356 1.824576 12 C 2.740735 3.863950 4.268175 4.826615 4.908249 13 H 3.191308 4.268175 4.881056 5.018008 4.864321 14 C 3.427246 4.826615 5.018008 5.926805 6.116776 15 H 4.235599 5.787238 6.039787 6.842088 6.933994 16 H 3.602922 4.908249 4.864321 6.116776 6.481757 11 12 13 14 15 11 H 0.000000 12 C 5.787237 0.000000 13 H 6.039787 1.077072 0.000000 14 C 6.842088 1.316189 2.072548 0.000000 15 H 7.797788 2.091815 2.415798 1.073356 0.000000 16 H 6.933993 2.093020 3.042585 1.074779 1.824576 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.540491 0.154145 0.534863 2 1 0 0.201470 -0.242371 1.486892 3 1 0 0.643983 1.228587 0.643606 4 6 0 -0.540491 -0.154145 -0.534863 5 1 0 -0.643983 -1.228587 -0.643606 6 1 0 -0.201470 0.242371 -1.486892 7 6 0 -1.869413 0.458580 -0.165907 8 1 0 -1.892253 1.535059 -0.138383 9 6 0 -2.951443 -0.223958 0.143457 10 1 0 -2.966315 -1.298592 0.133900 11 1 0 -3.867096 0.261666 0.422459 12 6 0 1.869413 -0.458580 0.165907 13 1 0 1.892253 -1.535059 0.138384 14 6 0 2.951443 0.223958 -0.143457 15 1 0 3.867097 -0.261666 -0.422458 16 1 0 2.966315 1.298592 -0.133900 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7947187 1.3670196 1.3503300 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1578606901 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\anti_2_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 0.000040 -0.000133 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722348. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692520656 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159440 -0.001049655 -0.000319571 2 1 -0.000004424 -0.000022229 0.000079694 3 1 0.000098810 0.000089963 -0.000113880 4 6 -0.000159444 0.001049681 0.000319588 5 1 -0.000098810 -0.000089962 0.000113881 6 1 0.000004430 0.000022231 -0.000079699 7 6 0.000039911 -0.000862789 -0.000427740 8 1 -0.000016386 0.000316340 -0.000003985 9 6 -0.000002204 -0.000301744 -0.000178624 10 1 0.000090235 0.000172118 0.000125794 11 1 -0.000031224 0.000281275 0.000133026 12 6 -0.000039911 0.000862732 0.000427714 13 1 0.000016386 -0.000316317 0.000003995 14 6 0.000002203 0.000301713 0.000178614 15 1 0.000031223 -0.000281255 -0.000133018 16 1 -0.000090235 -0.000172102 -0.000125789 ------------------------------------------------------------------- Cartesian Forces: Max 0.001049681 RMS 0.000327275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000552697 RMS 0.000150749 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.25D-05 DEPred=-9.02D-05 R= 6.93D-01 TightC=F SS= 1.41D+00 RLast= 7.81D-02 DXNew= 2.5918D+00 2.3426D-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=-5.94974336D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75795 0.28976 -0.14796 0.10026 Iteration 1 RMS(Cart)= 0.01253624 RMS(Int)= 0.00005914 Iteration 2 RMS(Cart)= 0.00008711 RMS(Int)= 0.00001257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R2 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R3 2.93235 0.00055 -0.00107 0.00290 0.00183 2.93418 R4 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R5 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R6 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R7 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R8 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R9 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R10 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R11 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 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 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R15 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 A1 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A2 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A3 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A4 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A5 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A6 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A7 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A8 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A9 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A10 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A11 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A12 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A13 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A14 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A15 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A16 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A17 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A18 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 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 0.00004 -0.00033 0.00047 0.00015 2.12693 A23 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A24 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 D1 -1.09749 0.00007 0.00037 0.00072 0.00109 -1.09640 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 1.02936 -0.00007 -0.00030 -0.00076 -0.00106 1.02830 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 1.09749 -0.00007 -0.00037 -0.00072 -0.00109 1.09640 D6 -1.01475 -0.00014 -0.00067 -0.00148 -0.00215 -1.01690 D7 1.01475 0.00014 0.00067 0.00148 0.00215 1.01690 D8 -1.02936 0.00007 0.00030 0.00076 0.00106 -1.02830 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.96521 -0.00012 0.01549 -0.00034 0.01515 0.98036 D11 -2.20536 0.00015 0.02542 0.00111 0.02653 -2.17883 D12 3.03225 -0.00009 0.01540 -0.00068 0.01471 3.04697 D13 -0.13832 0.00018 0.02533 0.00076 0.02609 -0.11223 D14 -1.13043 -0.00012 0.01513 -0.00144 0.01370 -1.11674 D15 1.98218 0.00015 0.02507 0.00000 0.02507 2.00725 D16 1.13043 0.00012 -0.01513 0.00144 -0.01370 1.11674 D17 -1.98218 -0.00015 -0.02507 0.00000 -0.02507 -2.00725 D18 -3.03226 0.00009 -0.01540 0.00068 -0.01471 -3.04697 D19 0.13832 -0.00018 -0.02533 -0.00076 -0.02609 0.11223 D20 -0.96522 0.00012 -0.01549 0.00034 -0.01515 -0.98036 D21 2.20536 -0.00015 -0.02542 -0.00111 -0.02653 2.17883 D22 -0.02308 -0.00003 0.00270 0.00201 0.00471 -0.01837 D23 3.11491 0.00041 0.01027 0.00090 0.01117 3.12608 D24 -3.13457 -0.00032 -0.00762 0.00052 -0.00711 3.14151 D25 0.00342 0.00013 -0.00005 -0.00059 -0.00065 0.00277 D26 -3.11491 -0.00041 -0.01027 -0.00090 -0.01117 -3.12608 D27 0.02308 0.00003 -0.00270 -0.00201 -0.00471 0.01837 D28 -0.00342 -0.00013 0.00005 0.00059 0.00065 -0.00277 D29 3.13457 0.00032 0.00762 -0.00052 0.00711 -3.14151 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.029567 0.001800 NO RMS Displacement 0.012525 0.001200 NO Predicted change in Energy=-1.468074D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.149063 -0.796984 1.549624 2 1 0 -0.795428 -1.564831 1.136071 3 1 0 0.352008 -1.218409 2.414494 4 6 0 -1.033090 0.398563 1.996890 5 1 0 -1.534161 0.819987 1.132020 6 1 0 -0.386725 1.166409 2.410443 7 6 0 -2.052315 -0.026051 3.025785 8 1 0 -1.649502 -0.374363 3.961787 9 6 0 -3.355573 -0.012900 2.841744 10 1 0 -3.794474 0.327577 1.921791 11 1 0 -4.038636 -0.339071 3.602788 12 6 0 0.870162 -0.372370 0.520729 13 1 0 0.467349 -0.024059 -0.415273 14 6 0 2.173420 -0.385521 0.704769 15 1 0 2.856483 -0.059351 -0.056275 16 1 0 2.612322 -0.725998 1.624722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085543 0.000000 3 H 1.084744 1.752422 0.000000 4 C 1.552702 2.156944 2.169674 0.000000 5 H 2.169674 2.496617 3.058991 1.084744 0.000000 6 H 2.156944 3.041502 2.496617 1.085543 1.752422 7 C 2.528983 2.742011 2.752483 1.509219 2.137898 8 H 2.872013 3.182975 2.666941 2.199590 3.073655 9 C 3.544866 3.445599 3.921983 2.505396 2.633325 10 H 3.833037 3.632195 4.452656 2.763317 2.444427 11 H 4.421985 4.255065 4.632821 3.486591 3.704120 12 C 1.509219 2.138877 2.137898 2.528983 2.752483 13 H 2.199590 2.524926 3.073655 2.872013 2.666941 14 C 2.505396 3.223484 2.633325 3.544866 3.921983 15 H 3.486591 4.126089 3.704120 4.421985 4.632821 16 H 2.763317 3.543328 2.444427 3.833037 4.452656 6 7 8 9 10 6 H 0.000000 7 C 2.138877 0.000000 8 H 2.524926 1.076884 0.000000 9 C 3.223484 1.316254 2.072638 0.000000 10 H 3.543328 2.092600 3.042237 1.074650 0.000000 11 H 4.126089 2.091981 2.416213 1.073382 1.824770 12 C 2.742011 3.864727 4.264926 4.834581 4.920542 13 H 3.182975 4.264926 4.874672 5.022253 4.873260 14 C 3.445599 4.834581 5.022253 5.939299 6.132326 15 H 4.255065 5.796248 6.045490 6.854948 6.949654 16 H 3.632196 4.920542 4.873260 6.132326 6.499639 11 12 13 14 15 11 H 0.000000 12 C 5.796248 0.000000 13 H 6.045490 1.076884 0.000000 14 C 6.854948 1.316254 2.072638 0.000000 15 H 7.810867 2.091981 2.416213 1.073382 0.000000 16 H 6.949654 2.092600 3.042237 1.074650 1.824770 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544782 0.175225 0.524623 2 1 0 0.212950 -0.181113 1.494836 3 1 0 0.651189 1.252883 0.587872 4 6 0 -0.544782 -0.175225 -0.524623 5 1 0 -0.651189 -1.252883 -0.587872 6 1 0 -0.212950 0.181113 -1.494836 7 6 0 -1.870761 0.452826 -0.170966 8 1 0 -1.889698 1.529540 -0.173657 9 6 0 -2.958021 -0.217310 0.147325 10 1 0 -2.977738 -1.291691 0.161055 11 1 0 -3.874369 0.278775 0.404923 12 6 0 1.870761 -0.452826 0.170966 13 1 0 1.889698 -1.529540 0.173657 14 6 0 2.958021 0.217310 -0.147325 15 1 0 3.874369 -0.278775 -0.404923 16 1 0 2.977738 1.291691 -0.161055 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9364503 1.3627371 1.3452940 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0628338798 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\anti_2_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.015911 -0.000239 0.000295 Ang= 1.82 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574888 trying DSYEV. SCF Done: E(RHF) = -231.692534466 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000211182 0.000028770 -0.000128319 2 1 -0.000077940 0.000044049 -0.000017039 3 1 -0.000018589 0.000004820 0.000037750 4 6 -0.000211183 -0.000028771 0.000128318 5 1 0.000018589 -0.000004820 -0.000037750 6 1 0.000077940 -0.000044049 0.000017039 7 6 -0.000081635 0.000063330 -0.000175122 8 1 0.000039574 0.000007311 0.000020403 9 6 0.000145025 -0.000064551 0.000023030 10 1 -0.000009514 0.000001931 0.000010503 11 1 -0.000004209 0.000023081 -0.000000396 12 6 0.000081634 -0.000063329 0.000175124 13 1 -0.000039574 -0.000007310 -0.000020402 14 6 -0.000145024 0.000064544 -0.000023033 15 1 0.000004209 -0.000023079 0.000000397 16 1 0.000009514 -0.000001927 -0.000010501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211183 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 0.000151908 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=-3.18221228D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83867 0.11382 0.06681 -0.02055 0.00124 Iteration 1 RMS(Cart)= 0.00325358 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R2 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R3 2.93418 -0.00003 -0.00044 0.00053 0.00009 2.93427 R4 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R5 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R6 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R7 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R8 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R9 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R10 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R11 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 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 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R15 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 A1 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A2 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A3 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A4 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A5 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A6 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A7 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A8 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A9 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A10 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A11 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A12 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A13 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A14 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A15 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A16 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A17 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A18 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 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 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A23 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A24 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 D1 -1.09640 -0.00001 -0.00024 0.00018 -0.00007 -1.09646 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.02830 0.00001 0.00017 0.00019 0.00035 1.02865 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.09640 0.00001 0.00024 -0.00018 0.00007 1.09646 D6 -1.01690 0.00002 0.00041 0.00001 0.00042 -1.01648 D7 1.01690 -0.00002 -0.00041 -0.00001 -0.00042 1.01648 D8 -1.02830 -0.00001 -0.00017 -0.00019 -0.00035 -1.02865 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.98036 -0.00005 -0.00594 -0.00025 -0.00620 0.97417 D11 -2.17883 -0.00005 -0.00626 -0.00051 -0.00677 -2.18560 D12 3.04697 0.00001 -0.00587 0.00047 -0.00540 3.04157 D13 -0.11223 0.00001 -0.00618 0.00021 -0.00597 -0.11820 D14 -1.11674 0.00000 -0.00565 0.00031 -0.00533 -1.12207 D15 2.00725 0.00000 -0.00596 0.00006 -0.00591 2.00135 D16 1.11674 0.00000 0.00565 -0.00031 0.00533 1.12207 D17 -2.00725 0.00000 0.00596 -0.00006 0.00591 -2.00135 D18 -3.04697 -0.00001 0.00587 -0.00047 0.00540 -3.04157 D19 0.11223 -0.00001 0.00618 -0.00021 0.00597 0.11820 D20 -0.98036 0.00005 0.00594 0.00025 0.00620 -0.97417 D21 2.17883 0.00005 0.00626 0.00051 0.00677 2.18560 D22 -0.01837 -0.00001 -0.00080 0.00010 -0.00069 -0.01906 D23 3.12608 0.00002 -0.00028 0.00022 -0.00006 3.12603 D24 3.14151 0.00000 -0.00047 0.00037 -0.00010 3.14141 D25 0.00277 0.00002 0.00005 0.00049 0.00054 0.00331 D26 -3.12608 -0.00002 0.00028 -0.00022 0.00006 -3.12603 D27 0.01837 0.00001 0.00080 -0.00010 0.00069 0.01906 D28 -0.00277 -0.00002 -0.00005 -0.00049 -0.00054 -0.00331 D29 -3.14151 0.00000 0.00047 -0.00037 0.00010 -3.14141 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.007687 0.001800 NO RMS Displacement 0.003254 0.001200 NO Predicted change in Energy=-8.078647D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.150524 -0.797734 1.548661 2 1 0 -0.799372 -1.562915 1.134014 3 1 0 0.349415 -1.221742 2.412954 4 6 0 -1.031629 0.399312 1.997852 5 1 0 -1.531567 0.823321 1.133559 6 1 0 -0.382781 1.164493 2.412500 7 6 0 -2.051247 -0.024548 3.026218 8 1 0 -1.648660 -0.370295 3.963313 9 6 0 -3.354214 -0.014373 2.840819 10 1 0 -3.792906 0.323559 1.919833 11 1 0 -4.037475 -0.340023 3.601905 12 6 0 0.869094 -0.373874 0.520295 13 1 0 0.466507 -0.028126 -0.416799 14 6 0 2.172061 -0.384048 0.705695 15 1 0 2.855322 -0.058398 -0.055392 16 1 0 2.610753 -0.721981 1.626681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085559 0.000000 3 H 1.084769 1.752655 0.000000 4 C 1.552751 2.156500 2.169656 0.000000 5 H 2.169656 2.496043 3.058959 1.084769 0.000000 6 H 2.156500 3.040860 2.496043 1.085559 1.752655 7 C 2.528584 2.741204 2.751825 1.508912 2.138014 8 H 2.873614 3.185681 2.668497 2.199104 3.073424 9 C 3.542168 3.440695 3.918887 2.505221 2.634105 10 H 3.829101 3.624575 4.448589 2.763418 2.445740 11 H 4.419694 4.251030 4.629885 3.486361 3.704818 12 C 1.508912 2.138749 2.138014 2.528584 2.751825 13 H 2.199104 2.522508 3.073424 2.873614 2.668497 14 C 2.505221 3.225307 2.634105 3.542168 3.918887 15 H 3.486361 4.127353 3.704818 4.419694 4.629885 16 H 2.763418 3.546667 2.445740 3.829101 4.448589 6 7 8 9 10 6 H 0.000000 7 C 2.138749 0.000000 8 H 2.522508 1.076924 0.000000 9 C 3.225306 1.316131 2.072580 0.000000 10 H 3.546667 2.092521 3.042209 1.074646 0.000000 11 H 4.127353 2.091899 2.416189 1.073380 1.824698 12 C 2.741204 3.863944 4.265380 4.832225 4.917252 13 H 3.185681 4.265380 4.876104 5.020973 4.870948 14 C 3.440695 4.832225 5.020973 5.935919 6.128269 15 H 4.251030 5.794125 6.044263 6.851884 6.945959 16 H 3.624575 4.917252 4.870948 6.128269 6.495071 11 12 13 14 15 11 H 0.000000 12 C 5.794125 0.000000 13 H 6.044263 1.076924 0.000000 14 C 6.851884 1.316131 2.072580 0.000000 15 H 7.808059 2.091899 2.416189 1.073380 0.000000 16 H 6.945959 2.092521 3.042209 1.074646 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543872 0.169748 0.527397 2 1 0 0.210047 -0.197587 1.492832 3 1 0 0.649511 1.246742 0.602559 4 6 0 -0.543872 -0.169748 -0.527397 5 1 0 -0.649511 -1.246742 -0.602559 6 1 0 -0.210047 0.197587 -1.492832 7 6 0 -1.870200 0.454176 -0.169087 8 1 0 -1.890260 1.530906 -0.165356 9 6 0 -2.956243 -0.218949 0.146530 10 1 0 -2.974881 -1.293409 0.153823 11 1 0 -3.872959 0.274552 0.407748 12 6 0 1.870200 -0.454176 0.169087 13 1 0 1.890260 -1.530906 0.165356 14 6 0 2.956243 0.218949 -0.146530 15 1 0 3.872959 -0.274552 -0.407748 16 1 0 2.974881 1.293409 -0.153823 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053287 1.3639168 1.3466842 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0977083794 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\anti_2_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004163 0.000056 -0.000067 Ang= -0.48 deg. Keep R1 ints in memory in canonical form, NReq=4722208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692535279 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049977 -0.000046909 -0.000042079 2 1 -0.000001320 -0.000000619 0.000003443 3 1 -0.000017876 0.000006111 0.000006204 4 6 -0.000049977 0.000046909 0.000042080 5 1 0.000017876 -0.000006111 -0.000006204 6 1 0.000001320 0.000000619 -0.000003444 7 6 0.000023591 -0.000004285 -0.000014028 8 1 0.000001972 0.000003505 0.000009481 9 6 -0.000022807 0.000003507 0.000013956 10 1 -0.000004590 0.000002913 -0.000003641 11 1 0.000000697 -0.000005365 -0.000005275 12 6 -0.000023592 0.000004284 0.000014027 13 1 -0.000001971 -0.000003505 -0.000009481 14 6 0.000022806 -0.000003503 -0.000013955 15 1 -0.000000697 0.000005364 0.000005275 16 1 0.000004591 -0.000002915 0.000003641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049977 RMS 0.000018911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059775 RMS 0.000010275 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -8.12D-07 DEPred=-8.08D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.07D-02 DXMaxT set to 1.54D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00237 0.00237 0.01260 0.01707 Eigenvalues --- 0.02681 0.02681 0.02716 0.03905 0.04090 Eigenvalues --- 0.04490 0.05156 0.05370 0.08706 0.08961 Eigenvalues --- 0.12621 0.12755 0.15307 0.15970 0.15998 Eigenvalues --- 0.16000 0.16000 0.16138 0.20624 0.21955 Eigenvalues --- 0.22000 0.23418 0.26826 0.28519 0.30074 Eigenvalues --- 0.36641 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37263 0.37555 Eigenvalues --- 0.53930 0.61288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.52204419D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99729 0.00088 0.00207 0.00117 -0.00141 Iteration 1 RMS(Cart)= 0.00017133 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R2 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R3 2.93427 0.00006 0.00001 0.00023 0.00024 2.93451 R4 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R5 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R6 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R7 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R8 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R9 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R10 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R11 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 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 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R15 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 A1 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A2 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A3 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A4 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A5 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A6 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A7 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A8 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A9 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A10 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A11 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A12 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A13 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A14 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A15 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A16 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A17 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A18 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 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 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A23 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A24 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 D1 -1.09646 -0.00001 0.00001 -0.00012 -0.00011 -1.09657 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 1.02865 0.00000 0.00000 -0.00003 -0.00003 1.02863 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.09646 0.00001 -0.00001 0.00012 0.00011 1.09657 D6 -1.01648 0.00001 -0.00001 0.00009 0.00008 -1.01639 D7 1.01648 -0.00001 0.00001 -0.00009 -0.00008 1.01639 D8 -1.02865 0.00000 0.00000 0.00003 0.00003 -1.02863 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.97417 0.00000 -0.00023 -0.00017 -0.00040 0.97377 D11 -2.18560 0.00000 -0.00024 -0.00002 -0.00027 -2.18587 D12 3.04157 0.00000 -0.00021 -0.00008 -0.00029 3.04128 D13 -0.11820 0.00001 -0.00023 0.00006 -0.00017 -0.11836 D14 -1.12207 0.00000 -0.00022 -0.00016 -0.00038 -1.12245 D15 2.00135 0.00000 -0.00024 -0.00001 -0.00025 2.00110 D16 1.12207 0.00000 0.00022 0.00016 0.00038 1.12245 D17 -2.00135 0.00000 0.00024 0.00001 0.00025 -2.00110 D18 -3.04157 0.00000 0.00021 0.00008 0.00029 -3.04128 D19 0.11820 -0.00001 0.00023 -0.00006 0.00017 0.11836 D20 -0.97417 0.00000 0.00023 0.00017 0.00040 -0.97377 D21 2.18560 0.00000 0.00024 0.00002 0.00027 2.18587 D22 -0.01906 0.00000 -0.00004 0.00002 -0.00002 -0.01908 D23 3.12603 -0.00001 -0.00002 -0.00013 -0.00015 3.12588 D24 3.14141 0.00000 -0.00003 -0.00013 -0.00015 3.14126 D25 0.00331 -0.00001 -0.00001 -0.00028 -0.00028 0.00303 D26 -3.12603 0.00001 0.00002 0.00013 0.00015 -3.12588 D27 0.01906 0.00000 0.00004 -0.00002 0.00002 0.01908 D28 -0.00331 0.00001 0.00001 0.00028 0.00028 -0.00303 D29 -3.14141 0.00000 0.00003 0.00013 0.00015 -3.14126 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000533 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-2.036860D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0848 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5528 -DE/DX = 0.0001 ! ! R4 R(1,12) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0848 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0856 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0769 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3161 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0746 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0734 -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) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.715 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3445 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.9726 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4122 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.9612 -DE/DX = 0.0 ! ! A6 A(4,1,12) 111.3488 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.4122 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.3445 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.3488 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.715 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.9612 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.9726 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.5065 -DE/DX = 0.0 ! ! A14 A(4,7,9) 124.8058 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6797 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.8227 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.8675 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.3095 -DE/DX = 0.0 ! ! A19 A(1,12,13) 115.5065 -DE/DX = 0.0 ! ! A20 A(1,12,14) 124.8058 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6797 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8675 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8227 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -62.8228 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -180.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 58.9374 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 62.8228 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -58.2398 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) 58.2398 -DE/DX = 0.0 ! ! D8 D(12,1,4,6) -58.9374 -DE/DX = 0.0 ! ! D9 D(12,1,4,7) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) 55.8156 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) -125.2257 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) 174.2691 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) -6.7722 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) -64.2899 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) 114.6688 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 64.2899 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) -114.6688 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -174.2691 -DE/DX = 0.0 ! ! D19 D(5,4,7,9) 6.7722 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) -55.8156 -DE/DX = 0.0 ! ! D21 D(6,4,7,9) 125.2257 -DE/DX = 0.0 ! ! D22 D(4,7,9,10) -1.0921 -DE/DX = 0.0 ! ! D23 D(4,7,9,11) 179.1081 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) 179.9897 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 0.1899 -DE/DX = 0.0 ! ! D26 D(1,12,14,15) -179.1081 -DE/DX = 0.0 ! ! D27 D(1,12,14,16) 1.0921 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.1899 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.9897 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.150524 -0.797734 1.548661 2 1 0 -0.799372 -1.562915 1.134014 3 1 0 0.349415 -1.221742 2.412954 4 6 0 -1.031629 0.399312 1.997852 5 1 0 -1.531567 0.823321 1.133559 6 1 0 -0.382781 1.164493 2.412500 7 6 0 -2.051247 -0.024548 3.026218 8 1 0 -1.648660 -0.370295 3.963313 9 6 0 -3.354214 -0.014373 2.840819 10 1 0 -3.792906 0.323559 1.919833 11 1 0 -4.037475 -0.340023 3.601905 12 6 0 0.869094 -0.373874 0.520295 13 1 0 0.466507 -0.028126 -0.416799 14 6 0 2.172061 -0.384048 0.705695 15 1 0 2.855322 -0.058398 -0.055392 16 1 0 2.610753 -0.721981 1.626681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085559 0.000000 3 H 1.084769 1.752655 0.000000 4 C 1.552751 2.156500 2.169656 0.000000 5 H 2.169656 2.496043 3.058959 1.084769 0.000000 6 H 2.156500 3.040860 2.496043 1.085559 1.752655 7 C 2.528584 2.741204 2.751825 1.508912 2.138014 8 H 2.873614 3.185681 2.668497 2.199104 3.073424 9 C 3.542168 3.440695 3.918887 2.505221 2.634105 10 H 3.829101 3.624575 4.448589 2.763418 2.445740 11 H 4.419694 4.251030 4.629885 3.486361 3.704818 12 C 1.508912 2.138749 2.138014 2.528584 2.751825 13 H 2.199104 2.522508 3.073424 2.873614 2.668497 14 C 2.505221 3.225307 2.634105 3.542168 3.918887 15 H 3.486361 4.127353 3.704818 4.419694 4.629885 16 H 2.763418 3.546667 2.445740 3.829101 4.448589 6 7 8 9 10 6 H 0.000000 7 C 2.138749 0.000000 8 H 2.522508 1.076924 0.000000 9 C 3.225306 1.316131 2.072580 0.000000 10 H 3.546667 2.092521 3.042209 1.074646 0.000000 11 H 4.127353 2.091899 2.416189 1.073380 1.824698 12 C 2.741204 3.863944 4.265380 4.832225 4.917252 13 H 3.185681 4.265380 4.876104 5.020973 4.870948 14 C 3.440695 4.832225 5.020973 5.935919 6.128269 15 H 4.251030 5.794125 6.044263 6.851884 6.945959 16 H 3.624575 4.917252 4.870948 6.128269 6.495071 11 12 13 14 15 11 H 0.000000 12 C 5.794125 0.000000 13 H 6.044263 1.076924 0.000000 14 C 6.851884 1.316131 2.072580 0.000000 15 H 7.808059 2.091899 2.416189 1.073380 0.000000 16 H 6.945959 2.092521 3.042209 1.074646 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543872 0.169748 0.527397 2 1 0 0.210047 -0.197587 1.492832 3 1 0 0.649511 1.246742 0.602559 4 6 0 -0.543872 -0.169748 -0.527397 5 1 0 -0.649511 -1.246742 -0.602559 6 1 0 -0.210047 0.197587 -1.492832 7 6 0 -1.870200 0.454176 -0.169087 8 1 0 -1.890260 1.530906 -0.165356 9 6 0 -2.956243 -0.218949 0.146530 10 1 0 -2.974881 -1.293409 0.153823 11 1 0 -3.872959 0.274552 0.407748 12 6 0 1.870200 -0.454176 0.169087 13 1 0 1.890260 -1.530906 0.165356 14 6 0 2.956243 0.218949 -0.146530 15 1 0 3.872959 -0.274552 -0.407748 16 1 0 2.974881 1.293409 -0.153823 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053287 1.3639168 1.3466842 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17276 -11.17254 -11.16817 -11.16796 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09911 -1.05403 -0.97644 -0.86629 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52799 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35298 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33427 0.34211 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43789 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85537 0.90360 0.92874 Alpha virt. eigenvalues -- 0.94064 0.98691 0.99996 1.01564 1.01846 Alpha virt. eigenvalues -- 1.09459 1.10512 1.11894 1.12370 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21504 1.27300 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39600 1.42240 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62115 1.66277 1.72142 Alpha virt. eigenvalues -- 1.76263 1.81102 1.98571 2.16367 2.22784 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462989 0.382656 0.391661 0.234554 -0.043498 -0.049134 2 H 0.382656 0.500985 -0.022574 -0.049134 -0.001045 0.003368 3 H 0.391661 -0.022574 0.499274 -0.043498 0.002813 -0.001045 4 C 0.234554 -0.049134 -0.043498 5.462989 0.391661 0.382656 5 H -0.043498 -0.001045 0.002813 0.391661 0.499274 -0.022574 6 H -0.049134 0.003368 -0.001045 0.382656 -0.022574 0.500985 7 C -0.082180 0.000959 -0.000107 0.273842 -0.049643 -0.045509 8 H -0.000137 0.000209 0.001403 -0.040147 0.002211 -0.000553 9 C 0.000763 0.000918 0.000182 -0.080102 0.001785 0.000950 10 H 0.000056 0.000062 0.000003 -0.001951 0.002263 0.000058 11 H -0.000070 -0.000010 0.000000 0.002628 0.000055 -0.000059 12 C 0.273842 -0.045509 -0.049643 -0.082180 -0.000107 0.000959 13 H -0.040147 -0.000553 0.002211 -0.000137 0.001403 0.000209 14 C -0.080102 0.000950 0.001785 0.000763 0.000182 0.000918 15 H 0.002628 -0.000059 0.000055 -0.000070 0.000000 -0.000010 16 H -0.001951 0.000058 0.002263 0.000056 0.000003 0.000062 7 8 9 10 11 12 1 C -0.082180 -0.000137 0.000763 0.000056 -0.000070 0.273842 2 H 0.000959 0.000209 0.000918 0.000062 -0.000010 -0.045509 3 H -0.000107 0.001403 0.000182 0.000003 0.000000 -0.049643 4 C 0.273842 -0.040147 -0.080102 -0.001951 0.002628 -0.082180 5 H -0.049643 0.002211 0.001785 0.002263 0.000055 -0.000107 6 H -0.045509 -0.000553 0.000950 0.000058 -0.000059 0.000959 7 C 5.268853 0.398238 0.544571 -0.054808 -0.051141 0.004460 8 H 0.398238 0.459301 -0.040980 0.002310 -0.002115 -0.000032 9 C 0.544571 -0.040980 5.195556 0.399805 0.396010 -0.000055 10 H -0.054808 0.002310 0.399805 0.469531 -0.021668 -0.000001 11 H -0.051141 -0.002115 0.396010 -0.021668 0.466151 0.000001 12 C 0.004460 -0.000032 -0.000055 -0.000001 0.000001 5.268853 13 H -0.000032 0.000000 0.000002 0.000000 0.000000 0.398238 14 C -0.000055 0.000002 0.000000 0.000000 0.000000 0.544571 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051141 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054808 13 14 15 16 1 C -0.040147 -0.080102 0.002628 -0.001951 2 H -0.000553 0.000950 -0.000059 0.000058 3 H 0.002211 0.001785 0.000055 0.002263 4 C -0.000137 0.000763 -0.000070 0.000056 5 H 0.001403 0.000182 0.000000 0.000003 6 H 0.000209 0.000918 -0.000010 0.000062 7 C -0.000032 -0.000055 0.000001 -0.000001 8 H 0.000000 0.000002 0.000000 0.000000 9 C 0.000002 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.398238 0.544571 -0.051141 -0.054808 13 H 0.459301 -0.040980 -0.002115 0.002310 14 C -0.040980 5.195556 0.396010 0.399805 15 H -0.002115 0.396010 0.466151 -0.021668 16 H 0.002310 0.399805 -0.021668 0.469531 Mulliken charges: 1 1 C -0.451931 2 H 0.228721 3 H 0.215216 4 C -0.451931 5 H 0.215216 6 H 0.228721 7 C -0.207448 8 H 0.220290 9 C -0.419405 10 H 0.204339 11 H 0.210218 12 C -0.207448 13 H 0.220290 14 C -0.419405 15 H 0.210218 16 H 0.204339 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007994 4 C -0.007994 7 C 0.012842 9 C -0.004848 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= -38.8996 YY= -36.1946 ZZ= -42.0928 XY= 0.0380 XZ= -1.6270 YZ= -0.2382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1627 YY= 2.8677 ZZ= -3.0305 XY= 0.0380 XZ= -1.6270 YZ= -0.2382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0950 YYYY= -93.2289 ZZZZ= -87.8182 XXXY= -3.9001 XXXZ= -36.2173 YYYX= 1.7141 YYYZ= -0.1251 ZZZX= -1.0228 ZZZY= -1.3287 XXYY= -183.1996 XXZZ= -217.8857 YYZZ= -33.4076 XXYZ= 1.2368 YYXZ= -0.6187 ZZXY= 0.2038 N-N= 2.130977083794D+02 E-N=-9.643706286532D+02 KE= 2.312831655663D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RHF|3-21G|C6H10|JD2613|12-Nov-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-0.1505241739,-0.7977335791,1.5486612222|H,-0.79937 23485,-1.5629146618,1.134013908|H,0.3494145862,-1.2217422039,2.4129543 493|C,-1.0316286844,0.3993122165,1.9978523432|H,-1.5315674458,0.823320 843,1.1335592176|H,-0.3827805112,1.1644932974,2.4124996621|C,-2.051246 5553,-0.024547682,3.0262181261|H,-1.6486596248,-0.3702950965,3.9633129 638|C,-3.3542141611,-0.0143734383,2.8408188193|H,-3.7929063331,0.32355 92078,1.9198330921|H,-4.0374748517,-0.3400231757,3.6019052793|C,0.8690 937053,-0.3738736799,0.5202954475|H,0.4665067813,-0.0281262728,-0.4167 993957|C,2.1720613096,-0.3840479147,0.7056947672|H,2.8553220046,-0.058 3981622,-0.0553916824|H,2.6107534729,-0.7219805277,1.6266805105||Versi on=EM64W-G09RevD.01|State=1-A|HF=-231.6925353|RMSD=3.305e-009|RMSF=1.8 91e-005|Dipole=0.,0.,0.|Quadrupole=0.8326902,-2.0889611,1.2562708,0.31 38242,0.7784774,-1.5137923|PG=C01 [X(C6H10)]||@ ABALONE: AN EXPRESSION OF DISBELIEF. Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 12 13:26:44 2015.