Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4176. 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 04-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\pb1611\3rdyearcomplab\Hexadiene\optimiz_anti_attempt1.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.05555 -0.17648 -1.17741 H -3.45915 0.20094 -1.98163 H -5.09635 -0.37267 -1.32952 C -3.49269 -0.40601 0.03382 H -4.08908 -0.78343 0.83803 C -1.99471 -0.12364 0.25274 H -1.46665 -0.26686 -0.66679 H -1.86672 0.88569 0.58407 C -1.44094 -1.08782 1.31825 H -1.969 -0.9446 2.23778 H -1.56893 -2.09714 0.98692 C 0.05703 -0.80544 1.53717 H 0.44126 0.18321 1.39632 C 0.88861 -1.80912 1.90821 H 1.92942 -1.61293 2.06032 H 0.50438 -2.79777 2.04906 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) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 90.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -90.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -90.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 90.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 150.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -30.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 179.9999 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 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 -4.055545 -0.176478 -1.177409 2 1 0 -3.459149 0.200943 -1.981626 3 1 0 -5.096348 -0.372671 -1.329518 4 6 0 -3.492686 -0.406010 0.033818 5 1 0 -4.089082 -0.783430 0.838035 6 6 0 -1.994707 -0.123638 0.252741 7 1 0 -1.466652 -0.266856 -0.666795 8 1 0 -1.866718 0.885690 0.584066 9 6 0 -1.440944 -1.087816 1.318249 10 1 0 -1.968999 -0.944598 2.237784 11 1 0 -1.568934 -2.097144 0.986924 12 6 0 0.057034 -0.805444 1.537172 13 1 0 0.441264 0.183207 1.396324 14 6 0 0.888612 -1.809124 1.908214 15 1 0 1.929416 -1.612930 2.060321 16 1 0 0.504383 -2.797774 2.049061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 2.640315 2.432624 3.691219 2.148263 3.067328 8 H 3.003658 3.096368 3.959267 2.148263 2.790944 9 C 3.727598 4.077159 4.569911 2.514809 2.708485 10 H 4.075197 4.619116 4.778395 2.732978 2.545589 11 H 3.815302 4.203142 4.558768 2.732978 2.845902 12 C 4.967682 5.075263 5.912915 3.875582 4.204707 13 H 5.193724 5.159853 6.197126 4.204707 4.665845 14 C 6.052379 6.170434 6.954571 4.967682 5.193724 15 H 6.954570 6.975966 7.898773 5.912914 6.197126 16 H 6.170433 6.399088 6.975967 5.075263 5.159853 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 2.708485 2.845902 2.545589 2.272510 2.790944 14 C 3.727598 3.815302 4.075197 2.509019 3.003658 15 H 4.569910 4.558767 4.778395 3.490808 3.959267 16 H 4.077159 4.203141 4.619116 2.691159 3.096368 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.067328 1.070000 0.000000 14 C 2.640315 1.355200 2.105120 0.000000 15 H 3.691218 2.105120 2.425200 1.070000 0.000000 16 H 2.432624 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 -3.023687 0.123051 -0.382708 2 1 0 -3.009084 1.087425 -0.846031 3 1 0 -3.922865 -0.456931 -0.382708 4 6 0 -1.903335 -0.363799 0.204111 5 1 0 -1.917937 -1.328173 0.667434 6 6 0 -0.609191 0.470942 0.204111 7 1 0 -0.582871 1.088146 -0.669540 8 1 0 -0.582871 1.088146 1.077762 9 6 0 0.609191 -0.470942 0.204111 10 1 0 0.582871 -1.088146 1.077762 11 1 0 0.582871 -1.088146 -0.669540 12 6 0 1.903335 0.363798 0.204111 13 1 0 1.917937 1.328173 0.667435 14 6 0 3.023687 -0.123051 -0.382708 15 1 0 3.922864 0.456932 -0.382709 16 1 0 3.009084 -1.087425 -0.846033 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0999494 1.3136140 1.2848888 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 211.0228526448 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 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722041. 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) = -231.680423483 A.U. after 11 cycles NFock= 11 Conv=0.73D-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 -- -11.17761 -11.17751 -11.16602 -11.16583 -11.15995 Alpha occ. eigenvalues -- -11.15994 -1.09383 -1.04186 -0.97176 -0.85573 Alpha occ. eigenvalues -- -0.77254 -0.75277 -0.65248 -0.62227 -0.61742 Alpha occ. eigenvalues -- -0.58844 -0.55740 -0.51442 -0.50399 -0.49459 Alpha occ. eigenvalues -- -0.45867 -0.35687 -0.34904 Alpha virt. eigenvalues -- 0.16996 0.18885 0.29298 0.29461 0.30255 Alpha virt. eigenvalues -- 0.30795 0.31699 0.35652 0.35941 0.37417 Alpha virt. eigenvalues -- 0.39395 0.40500 0.46049 0.46931 0.51298 Alpha virt. eigenvalues -- 0.57752 0.58218 0.89232 0.89316 0.94466 Alpha virt. eigenvalues -- 0.97273 0.98685 0.99860 1.00682 1.04619 Alpha virt. eigenvalues -- 1.05212 1.09373 1.10220 1.10698 1.16028 Alpha virt. eigenvalues -- 1.16701 1.19863 1.29642 1.33253 1.35056 Alpha virt. eigenvalues -- 1.37459 1.39303 1.39882 1.42713 1.44493 Alpha virt. eigenvalues -- 1.45553 1.54248 1.56020 1.62367 1.66550 Alpha virt. eigenvalues -- 1.75193 1.76033 2.02404 2.05148 2.16834 Alpha virt. eigenvalues -- 2.57586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213507 0.400240 0.393695 0.540279 -0.038747 -0.085221 2 H 0.400240 0.462601 -0.018942 -0.054058 0.001977 -0.001515 3 H 0.393695 -0.018942 0.465166 -0.051098 -0.001298 0.002660 4 C 0.540279 -0.054058 -0.051098 5.279350 0.398170 0.277474 5 H -0.038747 0.001977 -0.001298 0.398170 0.446715 -0.032732 6 C -0.085221 -0.001515 0.002660 0.277474 -0.032732 5.451894 7 H -0.000123 0.001594 0.000062 -0.044267 0.001708 0.390349 8 H -0.001315 0.000265 -0.000060 -0.046700 0.001077 0.385055 9 C 0.002988 0.000022 -0.000073 -0.079922 -0.002079 0.235495 10 H 0.000064 0.000001 0.000001 -0.000954 0.001798 -0.047788 11 H 0.000156 0.000007 -0.000003 0.000213 0.000480 -0.043420 12 C -0.000070 0.000000 0.000000 0.004623 0.000011 -0.079922 13 H -0.000001 0.000000 0.000000 0.000011 0.000002 -0.002079 14 C 0.000000 0.000000 0.000000 -0.000070 -0.000001 0.002988 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000073 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000022 7 8 9 10 11 12 1 C -0.000123 -0.001315 0.002988 0.000064 0.000156 -0.000070 2 H 0.001594 0.000265 0.000022 0.000001 0.000007 0.000000 3 H 0.000062 -0.000060 -0.000073 0.000001 -0.000003 0.000000 4 C -0.044267 -0.046700 -0.079922 -0.000954 0.000213 0.004623 5 H 0.001708 0.001077 -0.002079 0.001798 0.000480 0.000011 6 C 0.390349 0.385055 0.235495 -0.047788 -0.043420 -0.079922 7 H 0.482023 -0.022764 -0.043420 0.003161 -0.001327 0.000213 8 H -0.022764 0.500974 -0.047788 -0.001736 0.003161 -0.000954 9 C -0.043420 -0.047788 5.451894 0.385055 0.390349 0.277474 10 H 0.003161 -0.001736 0.385055 0.500974 -0.022764 -0.046700 11 H -0.001327 0.003161 0.390349 -0.022764 0.482023 -0.044267 12 C 0.000213 -0.000954 0.277474 -0.046700 -0.044267 5.279350 13 H 0.000480 0.001798 -0.032732 0.001077 0.001708 0.398170 14 C 0.000156 0.000064 -0.085221 -0.001315 -0.000123 0.540279 15 H -0.000003 0.000001 0.002660 -0.000060 0.000062 -0.051098 16 H 0.000007 0.000001 -0.001515 0.000265 0.001594 -0.054058 13 14 15 16 1 C -0.000001 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000011 -0.000070 0.000000 0.000000 5 H 0.000002 -0.000001 0.000000 0.000000 6 C -0.002079 0.002988 -0.000073 0.000022 7 H 0.000480 0.000156 -0.000003 0.000007 8 H 0.001798 0.000064 0.000001 0.000001 9 C -0.032732 -0.085221 0.002660 -0.001515 10 H 0.001077 -0.001315 -0.000060 0.000265 11 H 0.001708 -0.000123 0.000062 0.001594 12 C 0.398170 0.540279 -0.051098 -0.054058 13 H 0.446715 -0.038747 -0.001298 0.001977 14 C -0.038747 5.213507 0.393695 0.400240 15 H -0.001298 0.393695 0.465166 -0.018942 16 H 0.001977 0.400240 -0.018942 0.462601 Mulliken charges: 1 1 C -0.425453 2 H 0.207809 3 H 0.209889 4 C -0.223050 5 H 0.222919 6 C -0.453186 7 H 0.232151 8 H 0.228921 9 C -0.453186 10 H 0.228921 11 H 0.232151 12 C -0.223050 13 H 0.222919 14 C -0.425453 15 H 0.209889 16 H 0.207809 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007755 4 C -0.000132 6 C 0.007886 9 C 0.007886 12 C -0.000132 14 C -0.007755 Electronic spatial extent (au): = 941.9853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1391 Tot= 0.1391 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5340 YY= -37.1809 ZZ= -40.8261 XY= 0.7803 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3537 YY= 1.9994 ZZ= -1.6458 XY= 0.7803 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4851 XYY= 0.0000 XXY= 0.0000 XXZ= -6.7504 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.5815 XYZ= 6.0353 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1076.4797 YYYY= -105.2096 ZZZZ= -82.5186 XXXY= 23.1748 XXXZ= -0.0002 YYYX= 0.7668 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -196.3023 XXZZ= -218.3433 YYZZ= -28.2538 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.3463 N-N= 2.110228526448D+02 E-N=-9.601092201709D+02 KE= 2.311245366786D+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 0.015055495 -0.012374477 0.050831669 2 1 -0.002533409 0.000187807 -0.004586959 3 1 -0.001728840 0.001583963 -0.005328961 4 6 -0.002701670 0.018630865 -0.058000029 5 1 0.001343455 -0.000010184 0.004863385 6 6 -0.028483516 -0.019883436 0.013373121 7 1 0.004116356 0.000993776 -0.008135126 8 1 0.002218917 0.010569132 0.003195579 9 6 0.027118993 0.023814482 -0.009106714 10 1 -0.006226290 0.000975641 0.009333997 11 1 -0.001318092 -0.009055262 -0.000614029 12 6 0.015804388 -0.056378407 0.017032588 13 1 -0.002793830 0.004188557 -0.000328588 14 6 -0.026402726 0.045064764 -0.015353117 15 1 0.002816038 -0.004716119 0.001929751 16 1 0.003714732 -0.003591105 0.000893433 ------------------------------------------------------------------- Cartesian Forces: Max 0.058000029 RMS 0.018669683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.042847558 RMS 0.009129282 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=-1.52241003D-02 EMin= 2.36824091D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04859782 RMS(Int)= 0.00198803 Iteration 2 RMS(Cart)= 0.00257175 RMS(Int)= 0.00009905 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00009900 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 R2 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R3 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R4 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R5 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R6 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R7 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R8 2.91018 0.00700 0.00000 0.02331 0.02331 2.93349 R9 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R10 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R11 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R12 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R13 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R14 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R15 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 A1 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 A2 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A3 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A4 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A5 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A6 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A7 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A8 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A9 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A10 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A11 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A12 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90136 A13 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90135 A14 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A15 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A16 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A17 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A18 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A19 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A20 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A21 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A22 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A23 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A24 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 D1 3.14159 0.00043 0.00000 0.00948 0.00945 -3.13214 D2 0.00000 0.00054 0.00000 0.01345 0.01348 0.01348 D3 0.00000 0.00027 0.00000 0.00583 0.00580 0.00580 D4 -3.14159 0.00038 0.00000 0.00979 0.00982 -3.13177 D5 -0.52360 0.00247 0.00000 0.06065 0.06055 -0.46305 D6 1.57080 -0.00090 0.00000 0.02532 0.02536 1.59616 D7 -2.61799 0.00065 0.00000 0.04340 0.04351 -2.57448 D8 2.61799 0.00257 0.00000 0.06461 0.06448 2.68247 D9 -1.57080 -0.00079 0.00000 0.02928 0.02929 -1.54151 D10 0.52360 0.00076 0.00000 0.04737 0.04744 0.57104 D11 -1.04720 0.00108 0.00000 0.01203 0.01207 -1.03513 D12 1.04720 -0.00136 0.00000 -0.01852 -0.01852 1.02867 D13 3.14159 -0.00047 0.00000 -0.00706 -0.00700 3.13459 D14 -3.14159 0.00018 0.00000 0.00057 0.00055 -3.14105 D15 -1.04720 -0.00226 0.00000 -0.02998 -0.03004 -1.07724 D16 1.04720 -0.00136 0.00000 -0.01852 -0.01852 1.02867 D17 1.04720 0.00262 0.00000 0.03112 0.03114 1.07833 D18 3.14159 0.00018 0.00000 0.00057 0.00055 -3.14105 D19 -1.04720 0.00108 0.00000 0.01203 0.01207 -1.03513 D20 0.52360 0.00076 0.00000 0.04737 0.04744 0.57104 D21 -2.61799 0.00065 0.00000 0.04340 0.04351 -2.57448 D22 -1.57080 -0.00079 0.00000 0.02928 0.02929 -1.54151 D23 1.57080 -0.00090 0.00000 0.02532 0.02536 1.59616 D24 2.61799 0.00257 0.00000 0.06461 0.06448 2.68247 D25 -0.52360 0.00247 0.00000 0.06065 0.06055 -0.46305 D26 3.14159 0.00038 0.00000 0.00980 0.00983 -3.13177 D27 0.00000 0.00054 0.00000 0.01344 0.01347 0.01348 D28 0.00000 0.00027 0.00000 0.00583 0.00580 0.00580 D29 -3.14159 0.00043 0.00000 0.00948 0.00945 -3.13214 Item Value Threshold Converged? Maximum Force 0.042848 0.000450 NO RMS Force 0.009129 0.000300 NO Maximum Displacement 0.169295 0.001800 NO RMS Displacement 0.048375 0.001200 NO Predicted change in Energy=-8.187806D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.067868 -0.188083 -1.177255 2 1 0 -3.499902 0.131734 -2.029419 3 1 0 -5.118054 -0.360955 -1.312943 4 6 0 -3.491534 -0.364762 -0.009336 5 1 0 -4.081718 -0.693843 0.825414 6 6 0 -2.008858 -0.124599 0.250469 7 1 0 -1.469665 -0.260357 -0.677898 8 1 0 -1.869009 0.899211 0.582420 9 6 0 -1.427241 -1.085563 1.321922 10 1 0 -1.970492 -0.947216 2.251263 11 1 0 -1.564559 -2.107563 0.993770 12 6 0 0.057691 -0.851901 1.574670 13 1 0 0.411750 0.157433 1.478202 14 6 0 0.903098 -1.803750 1.901297 15 1 0 1.939873 -1.592241 2.078918 16 1 0 0.577435 -2.821616 1.995866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072870 0.000000 3 H 1.072934 1.836980 0.000000 4 C 1.314311 2.080220 2.084460 0.000000 5 H 2.065592 3.028227 2.399454 1.073974 0.000000 6 C 2.506381 2.736203 3.488154 1.524304 2.225163 7 H 2.646741 2.470264 3.704611 2.132095 3.044779 8 H 3.018881 3.173411 3.966953 2.140184 2.737326 9 C 3.744899 4.124224 4.592349 2.559903 2.728775 10 H 4.090233 4.671988 4.791077 2.786239 2.560180 11 H 3.829401 4.230801 4.582455 2.785105 2.891892 12 C 5.003397 5.158824 5.947073 3.917062 4.209641 13 H 5.218985 5.254054 6.215943 4.209641 4.619747 14 C 6.066165 6.211524 6.976193 5.003397 5.218985 15 H 6.976193 7.031477 7.926860 5.947073 6.215943 16 H 6.211524 6.445919 7.031477 5.158825 5.254054 6 7 8 9 10 6 C 0.000000 7 H 1.082139 0.000000 8 H 1.085328 1.758544 0.000000 9 C 1.552335 2.163804 2.163643 0.000000 10 H 2.163643 3.050015 2.490910 1.085328 0.000000 11 H 2.163804 2.493121 3.050015 1.082139 1.758544 12 C 2.559903 2.785105 2.786239 1.524304 2.140185 13 H 2.728775 2.891892 2.560180 2.225163 2.737326 14 C 3.744899 3.829401 4.090233 2.506381 3.018881 15 H 4.592349 4.582455 4.791077 3.488154 3.966952 16 H 4.124224 4.230801 4.671988 2.736203 3.173410 11 12 13 14 15 11 H 0.000000 12 C 2.132095 0.000000 13 H 3.044779 1.073974 0.000000 14 C 2.646741 1.314311 2.065592 0.000000 15 H 3.704611 2.084460 2.399454 1.072934 0.000000 16 H 2.470265 2.080220 3.028227 1.072870 1.836980 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.031428 0.100163 -0.385759 2 1 0 -3.052853 1.033227 -0.914893 3 1 0 -3.934433 -0.478553 -0.356471 4 6 0 -1.932579 -0.317780 0.201834 5 1 0 -1.936043 -1.259862 0.717479 6 6 0 -0.623218 0.462639 0.206762 7 1 0 -0.595454 1.095147 -0.670841 8 1 0 -0.591910 1.095810 1.087699 9 6 0 0.623218 -0.462639 0.206762 10 1 0 0.591910 -1.095810 1.087699 11 1 0 0.595454 -1.095147 -0.670841 12 6 0 1.932579 0.317780 0.201834 13 1 0 1.936043 1.259862 0.717479 14 6 0 3.031428 -0.100163 -0.385759 15 1 0 3.934434 0.478552 -0.356471 16 1 0 3.052853 -1.033227 -0.914893 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6799322 1.2947869 1.2732418 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 211.3483124467 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= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pb1611\3rdyearcomplab\Hexadiene\optimiz_anti_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000223 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721981. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688587660 A.U. after 11 cycles NFock= 11 Conv=0.44D-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 0.000113504 -0.001392085 0.001007150 2 1 -0.001752536 0.000139296 -0.002759003 3 1 0.000088958 0.000884455 -0.001995726 4 6 0.006312653 -0.000081856 0.001755764 5 1 0.000041211 0.000723747 0.002907182 6 6 -0.004637525 -0.004992530 0.002064100 7 1 0.002266215 0.002153560 -0.000611000 8 1 0.001040409 0.000775236 0.000391746 9 6 0.004982651 0.003998257 -0.003143219 10 1 -0.001293894 -0.000044928 0.000400862 11 1 -0.002478802 -0.001541126 0.001275679 12 6 -0.006201646 -0.000237958 -0.002102829 13 1 -0.001208525 0.002639165 0.000742575 14 6 -0.000011307 0.001097612 -0.001326655 15 1 0.000307461 -0.002026478 0.000756248 16 1 0.002431175 -0.002094367 0.000637126 ------------------------------------------------------------------- Cartesian Forces: Max 0.006312653 RMS 0.002354371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004871722 RMS 0.001852888 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=-8.19D-03 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 5.0454D-01 8.2455D-01 Trust test= 9.97D-01 RLast= 2.75D-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 0.01244 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03994 Eigenvalues --- 0.03998 0.05282 0.05323 0.09180 0.09215 Eigenvalues --- 0.12742 0.12751 0.14664 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.20939 0.22000 Eigenvalues --- 0.22014 0.23578 0.27772 0.28519 0.29053 Eigenvalues --- 0.36626 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37416 Eigenvalues --- 0.53930 0.60771 RFO step: Lambda=-2.57020036D-03 EMin= 2.34630959D-03 Quartic linear search produced a step of 0.05576. Iteration 1 RMS(Cart)= 0.12253959 RMS(Int)= 0.00755741 Iteration 2 RMS(Cart)= 0.00997615 RMS(Int)= 0.00004733 Iteration 3 RMS(Cart)= 0.00004252 RMS(Int)= 0.00003335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 R2 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 R3 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R4 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R5 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R6 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R7 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R8 2.93349 -0.00431 0.00130 -0.01501 -0.01371 2.91978 R9 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R10 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R11 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R12 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R13 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R14 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 R15 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 A1 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 A2 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A3 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A4 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A5 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A6 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A7 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 A8 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A9 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702 A10 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832 A11 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A12 1.90136 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A13 1.90135 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A14 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A15 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702 A16 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832 A17 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A18 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 A19 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A20 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A21 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A22 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A23 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A24 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 D1 -3.13214 0.00005 0.00053 -0.00231 -0.00184 -3.13398 D2 0.01348 0.00028 0.00075 0.01349 0.01431 0.02778 D3 0.00580 0.00019 0.00032 0.00302 0.00328 0.00907 D4 -3.13177 0.00043 0.00055 0.01882 0.01943 -3.11234 D5 -0.46305 0.00058 0.00338 0.15420 0.15760 -0.30544 D6 1.59616 0.00095 0.00141 0.15221 0.15368 1.74984 D7 -2.57448 0.00054 0.00243 0.14343 0.14591 -2.42857 D8 2.68247 0.00080 0.00360 0.16956 0.17310 2.85557 D9 -1.54151 0.00117 0.00163 0.16758 0.16918 -1.37233 D10 0.57104 0.00076 0.00265 0.15880 0.16141 0.73244 D11 -1.03513 0.00070 0.00067 0.02214 0.02281 -1.01232 D12 1.02867 -0.00017 -0.00103 0.00574 0.00470 1.03338 D13 3.13459 0.00093 -0.00039 0.02756 0.02715 -3.12144 D14 -3.14105 -0.00040 0.00003 0.00032 0.00036 -3.14069 D15 -1.07724 -0.00127 -0.00168 -0.01608 -0.01775 -1.09499 D16 1.02867 -0.00017 -0.00103 0.00574 0.00470 1.03338 D17 1.07833 0.00046 0.00174 0.01672 0.01847 1.09680 D18 -3.14105 -0.00040 0.00003 0.00032 0.00036 -3.14069 D19 -1.03513 0.00070 0.00067 0.02214 0.02281 -1.01232 D20 0.57104 0.00076 0.00265 0.15880 0.16140 0.73244 D21 -2.57448 0.00054 0.00243 0.14343 0.14591 -2.42857 D22 -1.54151 0.00117 0.00163 0.16758 0.16918 -1.37233 D23 1.59616 0.00095 0.00141 0.15221 0.15368 1.74984 D24 2.68247 0.00080 0.00360 0.16956 0.17310 2.85557 D25 -0.46305 0.00058 0.00338 0.15420 0.15760 -0.30544 D26 -3.13177 0.00043 0.00055 0.01881 0.01942 -3.11235 D27 0.01348 0.00028 0.00075 0.01350 0.01431 0.02778 D28 0.00580 0.00019 0.00032 0.00301 0.00328 0.00907 D29 -3.13214 0.00005 0.00053 -0.00230 -0.00184 -3.13398 Item Value Threshold Converged? Maximum Force 0.004872 0.000450 NO RMS Force 0.001853 0.000300 NO Maximum Displacement 0.479912 0.001800 NO RMS Displacement 0.122973 0.001200 NO Predicted change in Energy=-1.761880D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.030676 -0.273810 -1.183510 2 1 0 -3.455810 -0.120559 -2.078891 3 1 0 -5.088642 -0.399093 -1.313067 4 6 0 -3.470618 -0.304763 0.005812 5 1 0 -4.080570 -0.467827 0.878649 6 6 0 -1.994192 -0.100351 0.269941 7 1 0 -1.434569 -0.233532 -0.650195 8 1 0 -1.829815 0.919785 0.610667 9 6 0 -1.454078 -1.074751 1.340501 10 1 0 -2.021051 -0.935049 2.258551 11 1 0 -1.613160 -2.095484 1.008292 12 6 0 0.015880 -0.851702 1.624857 13 1 0 0.325002 0.178020 1.692607 14 6 0 0.897750 -1.809761 1.807987 15 1 0 1.925105 -1.596291 2.033254 16 1 0 0.630390 -2.848904 1.741908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075018 0.000000 3 H 1.073207 1.824885 0.000000 4 C 1.314956 2.092878 2.089579 0.000000 5 H 2.071866 3.042690 2.413411 1.077254 0.000000 6 C 2.507962 2.766541 3.488665 1.513732 2.204210 7 H 2.650626 2.477771 3.717399 2.140307 3.064895 8 H 3.080183 3.310574 4.007511 2.134854 2.657665 9 C 3.694726 4.075495 4.550604 2.537856 2.734983 10 H 4.040249 4.640618 4.738546 2.751971 2.522707 11 H 3.737228 4.101998 4.510590 2.767996 2.958748 12 C 4.959385 5.128836 5.906979 3.882798 4.181518 13 H 5.239096 5.348634 6.218897 4.181518 4.526446 14 C 5.966371 6.075748 6.896945 4.959385 5.239096 15 H 6.896945 6.931217 7.862811 5.906979 6.218897 16 H 6.075748 6.224099 6.931217 5.128836 5.348635 6 7 8 9 10 6 C 0.000000 7 H 1.085157 0.000000 8 H 1.088022 1.753891 0.000000 9 C 1.545082 2.161227 2.156852 0.000000 10 H 2.156852 3.049081 2.488474 1.088022 0.000000 11 H 2.161227 2.499868 3.049081 1.085157 1.753891 12 C 2.537856 2.767996 2.751970 1.513732 2.134854 13 H 2.734982 2.958748 2.522706 2.204210 2.657665 14 C 3.694726 3.737228 4.040249 2.507962 3.080183 15 H 4.550604 4.510590 4.738546 3.488665 4.007511 16 H 4.075495 4.101998 4.640618 2.766541 3.310574 11 12 13 14 15 11 H 0.000000 12 C 2.140307 0.000000 13 H 3.064895 1.077254 0.000000 14 C 2.650626 1.314956 2.071866 0.000000 15 H 3.717399 2.089579 2.413411 1.073207 0.000000 16 H 2.477771 2.092878 3.042690 1.075018 1.824885 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.982212 0.076210 -0.455878 2 1 0 -2.974296 0.915651 -1.127400 3 1 0 -3.903110 -0.470827 -0.389032 4 6 0 -1.923601 -0.262278 0.246885 5 1 0 -1.969623 -1.114794 0.903828 6 6 0 -0.604803 0.480659 0.232759 7 1 0 -0.553229 1.120836 -0.641929 8 1 0 -0.544482 1.118778 1.111939 9 6 0 0.604803 -0.480660 0.232758 10 1 0 0.544482 -1.118780 1.111937 11 1 0 0.553229 -1.120835 -0.641931 12 6 0 1.923601 0.262277 0.246886 13 1 0 1.969623 1.114792 0.903830 14 6 0 2.982212 -0.076210 -0.455878 15 1 0 3.903110 0.470829 -0.389031 16 1 0 2.974296 -0.915649 -1.127402 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4937501 1.3154423 1.3105110 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 212.0453774555 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= 8.86D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pb1611\3rdyearcomplab\Hexadiene\optimiz_anti_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002298 Ang= -0.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722291. 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) = -231.690652115 A.U. after 12 cycles NFock= 12 Conv=0.39D-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 -0.000437505 -0.000998323 -0.001459930 2 1 -0.000162697 0.000080958 0.000280802 3 1 -0.000071411 -0.000404965 -0.000140674 4 6 0.001766602 0.001198459 0.001828714 5 1 -0.000146265 0.000990557 -0.000044114 6 6 -0.000558540 -0.000703189 -0.001969381 7 1 -0.000183179 0.001034934 0.000429485 8 1 -0.000155233 -0.000366091 0.000324737 9 6 0.001357977 -0.001599909 -0.000530148 10 1 0.000143070 0.000401097 -0.000286745 11 1 -0.000289424 0.000326588 0.001048179 12 6 -0.002542852 0.001037866 0.000598323 13 1 -0.000153814 -0.000126074 0.000982370 14 6 0.001171791 -0.001117022 -0.000835940 15 1 0.000232353 -0.000058713 -0.000362520 16 1 0.000029126 0.000303827 0.000136842 ------------------------------------------------------------------- Cartesian Forces: Max 0.002542852 RMS 0.000884207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001448629 RMS 0.000506105 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= -2.06D-03 DEPred=-1.76D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.64D-01 DXNew= 8.4853D-01 1.6934D+00 Trust test= 1.17D+00 RLast= 5.64D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00128 0.00237 0.00237 0.01260 0.01318 Eigenvalues --- 0.02681 0.02681 0.02682 0.02768 0.04006 Eigenvalues --- 0.04022 0.05334 0.05344 0.09108 0.09244 Eigenvalues --- 0.12676 0.12710 0.15839 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16383 0.20993 0.21969 Eigenvalues --- 0.22000 0.23516 0.27416 0.28519 0.30569 Eigenvalues --- 0.37133 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37316 0.37824 Eigenvalues --- 0.53930 0.59953 RFO step: Lambda=-1.35698017D-03 EMin= 1.28323372D-03 Quartic linear search produced a step of 0.82904. Iteration 1 RMS(Cart)= 0.15709819 RMS(Int)= 0.03593928 Iteration 2 RMS(Cart)= 0.06572718 RMS(Int)= 0.00202380 Iteration 3 RMS(Cart)= 0.00318545 RMS(Int)= 0.00004478 Iteration 4 RMS(Cart)= 0.00000605 RMS(Int)= 0.00004468 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 R2 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 R3 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R4 2.03571 -0.00010 0.00514 -0.00277 0.00237 2.03809 R5 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R6 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R7 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R8 2.91978 0.00103 -0.01136 0.01167 0.00031 2.92009 R9 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R10 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R11 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R12 2.03571 -0.00010 0.00514 -0.00277 0.00237 2.03809 R13 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R14 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 R15 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 A1 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 A2 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 A3 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A4 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A5 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A6 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A7 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 A8 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A9 1.95702 -0.00047 -0.00704 0.00200 -0.00505 1.95197 A10 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863 A11 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A12 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A13 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A14 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A15 1.95702 -0.00047 -0.00704 0.00200 -0.00506 1.95197 A16 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863 A17 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A18 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 A19 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A20 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A21 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A22 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A23 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 A24 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 D1 -3.13398 0.00005 -0.00153 0.01304 0.01150 -3.12248 D2 0.02778 -0.00027 0.01186 -0.03031 -0.01844 0.00935 D3 0.00907 -0.00019 0.00272 -0.00253 0.00018 0.00925 D4 -3.11234 -0.00051 0.01610 -0.04587 -0.02976 3.14108 D5 -0.30544 0.00091 0.13066 0.16492 0.29559 -0.00986 D6 1.74984 0.00080 0.12741 0.16293 0.29035 2.04018 D7 -2.42857 0.00088 0.12096 0.16630 0.28726 -2.14131 D8 2.85557 0.00060 0.14351 0.12330 0.26680 3.12238 D9 -1.37233 0.00050 0.14026 0.12131 0.26156 -1.11077 D10 0.73244 0.00058 0.13381 0.12467 0.25848 0.99092 D11 -1.01232 0.00011 0.01891 0.00469 0.02360 -0.98872 D12 1.03338 0.00008 0.00390 0.00987 0.01376 1.04714 D13 -3.12144 0.00026 0.02251 0.00570 0.02820 -3.09325 D14 -3.14069 -0.00007 0.00030 0.00886 0.00916 -3.13152 D15 -1.09499 -0.00011 -0.01471 0.01403 -0.00068 -1.09567 D16 1.03338 0.00008 0.00390 0.00987 0.01376 1.04714 D17 1.09680 -0.00003 0.01531 0.00368 0.01900 1.11581 D18 -3.14069 -0.00007 0.00030 0.00886 0.00916 -3.13152 D19 -1.01232 0.00011 0.01891 0.00469 0.02360 -0.98872 D20 0.73244 0.00058 0.13381 0.12467 0.25848 0.99092 D21 -2.42857 0.00088 0.12096 0.16630 0.28726 -2.14131 D22 -1.37233 0.00050 0.14025 0.12131 0.26156 -1.11077 D23 1.74984 0.00080 0.12741 0.16293 0.29034 2.04018 D24 2.85557 0.00060 0.14351 0.12330 0.26680 3.12238 D25 -0.30544 0.00091 0.13066 0.16492 0.29559 -0.00986 D26 -3.11235 -0.00051 0.01610 -0.04587 -0.02976 3.14108 D27 0.02778 -0.00027 0.01186 -0.03031 -0.01844 0.00935 D28 0.00907 -0.00019 0.00272 -0.00253 0.00018 0.00925 D29 -3.13398 0.00005 -0.00152 0.01303 0.01150 -3.12248 Item Value Threshold Converged? Maximum Force 0.001449 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.852186 0.001800 NO RMS Displacement 0.217014 0.001200 NO Predicted change in Energy=-1.876775D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.958332 -0.428008 -1.172363 2 1 0 -3.350387 -0.562254 -2.049115 3 1 0 -5.017648 -0.515910 -1.323776 4 6 0 -3.440237 -0.182601 0.012673 5 1 0 -4.089040 -0.072683 0.867164 6 6 0 -1.970400 -0.045516 0.309273 7 1 0 -1.385153 -0.187403 -0.593804 8 1 0 -1.771292 0.964717 0.663672 9 6 0 -1.504832 -1.051910 1.385470 10 1 0 -2.104386 -0.908500 2.283123 11 1 0 -1.689814 -2.063142 1.037064 12 6 0 -0.050464 -0.870258 1.730439 13 1 0 0.216995 0.118435 2.068275 14 6 0 0.875913 -1.801068 1.638923 15 1 0 1.900349 -1.612685 1.899391 16 1 0 0.659673 -2.795286 1.290950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075320 0.000000 3 H 1.073686 1.818797 0.000000 4 C 1.316418 2.098375 2.094138 0.000000 5 H 2.074370 3.047945 2.420534 1.078510 0.000000 6 C 2.508669 2.780895 3.489103 1.505718 2.191032 7 H 2.648372 2.473982 3.719650 2.142711 3.075484 8 H 3.177083 3.490615 4.084242 2.127326 2.547462 9 C 3.598809 3.929657 4.468466 2.527066 2.811701 10 H 3.950744 4.521138 4.653058 2.732467 2.577282 11 H 3.563903 3.812435 4.363710 2.765826 3.122031 12 C 4.888075 5.026866 5.841807 3.861885 4.206123 13 H 5.313539 5.490214 6.269760 4.206123 4.474498 14 C 5.758347 5.744379 6.720363 4.888075 5.313538 15 H 6.720363 6.653144 7.710409 5.841807 6.269760 16 H 5.744379 5.676535 6.653144 5.026866 5.490214 6 7 8 9 10 6 C 0.000000 7 H 1.085447 0.000000 8 H 1.088951 1.748637 0.000000 9 C 1.545245 2.163151 2.158420 0.000000 10 H 2.158420 3.051883 2.498502 1.088951 0.000000 11 H 2.163151 2.504186 3.051883 1.085447 1.748637 12 C 2.527066 2.765826 2.732467 1.505718 2.127326 13 H 2.811701 3.122032 2.577283 2.191032 2.547462 14 C 3.598809 3.563904 3.950744 2.508669 3.177082 15 H 4.468466 4.363711 4.653058 3.489103 4.084242 16 H 3.929658 3.812436 4.521138 2.780895 3.490615 11 12 13 14 15 11 H 0.000000 12 C 2.142711 0.000000 13 H 3.075484 1.078510 0.000000 14 C 2.648372 1.316418 2.074370 0.000000 15 H 3.719650 2.094138 2.420534 1.073686 0.000000 16 H 2.473982 2.098375 3.047945 1.075320 1.818797 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.879056 0.572069 0.025945 2 1 0 -2.758927 1.427466 0.666397 3 1 0 -3.825883 0.495903 -0.474574 4 6 0 -1.925567 -0.319525 -0.143979 5 1 0 -2.085300 -1.152294 -0.810437 6 6 0 -0.573476 -0.285743 0.517756 7 1 0 -0.483463 0.588343 1.154990 8 1 0 -0.468412 -1.160227 1.158110 9 6 0 0.573476 -0.285742 -0.517756 10 1 0 0.468412 -1.160225 -1.158111 11 1 0 0.483463 0.588344 -1.154989 12 6 0 1.925567 -0.319525 0.143979 13 1 0 2.085300 -1.152295 0.810435 14 6 0 2.879056 0.572069 -0.025945 15 1 0 3.825883 0.495902 0.474574 16 1 0 2.758927 1.427466 -0.666397 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3129442 1.3832625 1.3538270 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 212.9139744817 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= 8.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pb1611\3rdyearcomplab\Hexadiene\optimiz_anti_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707098 -0.707098 -0.003476 0.003476 Ang= -90.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722489. 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) = -231.692267180 A.U. after 12 cycles NFock= 12 Conv=0.72D-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 0.000006027 -0.001455604 -0.000873629 2 1 0.000842314 0.000970751 0.001040938 3 1 -0.000051176 0.000164900 0.001040671 4 6 -0.002396304 -0.000581264 0.000553161 5 1 -0.000182864 0.000641734 -0.001255019 6 6 0.002488755 0.003286622 -0.003099219 7 1 -0.000950635 -0.000581587 0.000596023 8 1 -0.000092940 -0.000933724 0.000496346 9 6 -0.002204565 -0.004105323 0.002210614 10 1 0.000202535 0.000618044 -0.000838951 11 1 0.000831245 0.000925532 -0.000222741 12 6 0.002139271 0.001321655 0.000250519 13 1 0.000381280 -0.001213315 0.000634616 14 6 0.000720644 -0.000637952 -0.001398381 15 1 -0.000345140 0.000976887 0.000198445 16 1 -0.001388447 0.000602643 0.000666606 ------------------------------------------------------------------- Cartesian Forces: Max 0.004105323 RMS 0.001361085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002131304 RMS 0.000775745 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= -1.62D-03 DEPred=-1.88D-03 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 9.64D-01 DXNew= 1.4270D+00 2.8910D+00 Trust test= 8.61D-01 RLast= 9.64D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00171 0.00237 0.00238 0.01265 0.01350 Eigenvalues --- 0.02681 0.02682 0.02718 0.02773 0.04007 Eigenvalues --- 0.04075 0.05333 0.05420 0.09075 0.09264 Eigenvalues --- 0.12693 0.12705 0.15972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16792 0.21424 0.21940 Eigenvalues --- 0.22000 0.23514 0.27629 0.28519 0.30659 Eigenvalues --- 0.37163 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37275 0.37767 Eigenvalues --- 0.53930 0.60697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.04501327D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28166 -0.28166 Iteration 1 RMS(Cart)= 0.10733535 RMS(Int)= 0.00574825 Iteration 2 RMS(Cart)= 0.00786822 RMS(Int)= 0.00004384 Iteration 3 RMS(Cart)= 0.00002587 RMS(Int)= 0.00004014 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 R2 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 R3 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R4 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R5 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R6 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R7 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R8 2.92009 0.00213 0.00009 0.00643 0.00651 2.92660 R9 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R10 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R11 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R12 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R13 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R14 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 R15 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 A1 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609 A2 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A3 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A4 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A5 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18214 A6 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A7 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 A8 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91127 A9 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501 A10 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511 A11 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A12 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A13 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A14 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A15 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501 A16 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511 A17 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91126 A18 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 A19 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A20 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18214 A21 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A22 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A23 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A24 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609 D1 -3.12248 -0.00066 0.00324 -0.03698 -0.03372 3.12699 D2 0.00935 -0.00057 -0.00519 -0.01740 -0.02261 -0.01327 D3 0.00925 -0.00007 0.00005 -0.00521 -0.00513 0.00412 D4 3.14108 0.00002 -0.00838 0.01438 0.00597 -3.13614 D5 -0.00986 -0.00018 0.08325 0.04489 0.12813 0.11827 D6 2.04018 0.00046 0.08178 0.05811 0.13988 2.18006 D7 -2.14131 0.00030 0.08091 0.05859 0.13948 -2.00184 D8 3.12238 -0.00010 0.07515 0.06361 0.13877 -3.02204 D9 -1.11077 0.00054 0.07367 0.07683 0.15053 -0.96024 D10 0.99092 0.00038 0.07280 0.07731 0.15012 1.14104 D11 -0.98872 -0.00023 0.00665 0.01288 0.01954 -0.96918 D12 1.04714 0.00009 0.00388 0.02047 0.02434 1.07148 D13 -3.09325 -0.00043 0.00794 0.00732 0.01528 -3.07797 D14 -3.13152 0.00028 0.00258 0.02604 0.02861 -3.10291 D15 -1.09567 0.00060 -0.00019 0.03363 0.03341 -1.06225 D16 1.04714 0.00009 0.00388 0.02047 0.02434 1.07148 D17 1.11581 -0.00003 0.00535 0.01844 0.02380 1.13961 D18 -3.13152 0.00028 0.00258 0.02604 0.02861 -3.10291 D19 -0.98872 -0.00023 0.00665 0.01288 0.01954 -0.96918 D20 0.99092 0.00038 0.07280 0.07731 0.15012 1.14104 D21 -2.14131 0.00030 0.08091 0.05859 0.13948 -2.00184 D22 -1.11077 0.00054 0.07367 0.07682 0.15052 -0.96025 D23 2.04018 0.00046 0.08178 0.05811 0.13988 2.18006 D24 3.12238 -0.00010 0.07515 0.06361 0.13877 -3.02204 D25 -0.00986 -0.00018 0.08325 0.04489 0.12813 0.11827 D26 3.14108 0.00002 -0.00838 0.01437 0.00597 -3.13614 D27 0.00935 -0.00057 -0.00519 -0.01740 -0.02261 -0.01327 D28 0.00925 -0.00007 0.00005 -0.00521 -0.00513 0.00412 D29 -3.12248 -0.00066 0.00324 -0.03698 -0.03371 3.12699 Item Value Threshold Converged? Maximum Force 0.002131 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.385907 0.001800 NO RMS Displacement 0.106912 0.001200 NO Predicted change in Energy=-3.230826D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.928123 -0.507255 -1.146472 2 1 0 -3.303299 -0.763869 -1.982529 3 1 0 -4.987058 -0.560244 -1.314731 4 6 0 -3.425652 -0.130239 0.009504 5 1 0 -4.087653 0.131531 0.818616 6 6 0 -1.954569 -0.024397 0.320150 7 1 0 -1.365386 -0.187117 -0.575298 8 1 0 -1.730454 0.977514 0.680259 9 6 0 -1.528948 -1.049162 1.400498 10 1 0 -2.150245 -0.906832 2.282237 11 1 0 -1.713662 -2.051673 1.031318 12 6 0 -0.078298 -0.884454 1.775031 13 1 0 0.169984 0.045657 2.259468 14 6 0 0.864320 -1.775453 1.554825 15 1 0 1.883393 -1.607625 1.847717 16 1 0 0.656593 -2.720451 1.086769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074824 0.000000 3 H 1.073527 1.822762 0.000000 4 C 1.315636 2.093956 2.092006 0.000000 5 H 2.072454 3.043577 2.416330 1.077696 0.000000 6 C 2.505803 2.769155 3.486539 1.507246 2.196094 7 H 2.645061 2.463421 3.715170 2.142411 3.074942 8 H 3.220440 3.549182 4.117056 2.133243 2.508230 9 C 3.540728 3.830741 4.423803 2.525227 2.877428 10 H 3.882854 4.420203 4.594105 2.719388 2.640820 11 H 3.468693 3.642616 4.294581 2.768921 3.232252 12 C 4.847537 4.953224 5.809274 3.858848 4.245219 13 H 5.357296 5.541982 6.303737 4.245218 4.495654 14 C 5.645604 5.559246 6.629458 4.847536 5.357297 15 H 6.629457 6.502651 7.635521 5.809273 6.303737 16 H 5.559246 5.378619 6.502652 4.953223 5.541983 6 7 8 9 10 6 C 0.000000 7 H 1.084177 0.000000 8 H 1.087995 1.751018 0.000000 9 C 1.548692 2.161861 2.160270 0.000000 10 H 2.160270 3.049508 2.508649 1.087995 0.000000 11 H 2.161861 2.485775 3.049508 1.084177 1.751018 12 C 2.525227 2.768921 2.719388 1.507246 2.133243 13 H 2.877427 3.232251 2.640819 2.196094 2.508230 14 C 3.540728 3.468693 3.882853 2.505803 3.220440 15 H 4.423802 4.294579 4.594104 3.486539 4.117057 16 H 3.830741 3.642615 4.420202 2.769155 3.549183 11 12 13 14 15 11 H 0.000000 12 C 2.142411 0.000000 13 H 3.074942 1.077696 0.000000 14 C 2.645061 1.315636 2.072454 0.000000 15 H 3.715170 2.092006 2.416330 1.073527 0.000000 16 H 2.463421 2.093956 3.043577 1.074824 1.822762 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.822791 0.614108 -0.007903 2 1 0 -2.636289 1.524953 0.531380 3 1 0 -3.789022 0.527058 -0.467557 4 6 0 -1.927620 -0.347072 -0.083408 5 1 0 -2.159730 -1.250539 -0.623131 6 6 0 -0.555723 -0.302450 0.539244 7 1 0 -0.449211 0.580817 1.158869 8 1 0 -0.420034 -1.169806 1.181906 9 6 0 0.555723 -0.302451 -0.539244 10 1 0 0.420035 -1.169807 -1.181905 11 1 0 0.449211 0.580816 -1.158870 12 6 0 1.927620 -0.347072 0.083408 13 1 0 2.159729 -1.250538 0.623133 14 6 0 2.822791 0.614108 0.007903 15 1 0 3.789021 0.527060 0.467558 16 1 0 2.636289 1.524953 -0.531381 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5002261 1.4220079 1.3773743 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 213.3721826802 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= 9.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pb1611\3rdyearcomplab\Hexadiene\optimiz_anti_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 -0.002533 0.000000 Ang= 0.29 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722433. 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) = -231.692525855 A.U. after 12 cycles NFock= 12 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 -0.000240176 0.000558487 -0.001340651 2 1 0.000329609 -0.000261493 0.000484851 3 1 0.000004927 -0.000560657 0.000518629 4 6 -0.001053291 0.001883892 0.000424436 5 1 0.000063438 -0.000844511 -0.000200494 6 6 0.000836993 0.001335304 -0.001248934 7 1 -0.000345123 -0.000374973 0.000205202 8 1 -0.000323417 -0.000607676 -0.000115257 9 6 -0.000743145 -0.001605706 0.000955622 10 1 0.000510804 0.000067724 -0.000470764 11 1 0.000354933 0.000346722 -0.000235861 12 6 0.000234734 0.000474510 0.002134842 13 1 0.000264005 -0.000098921 -0.000823269 14 6 0.000485835 -0.001266000 0.000572522 15 1 -0.000005098 0.000561050 -0.000518062 16 1 -0.000375027 0.000392248 -0.000342812 ------------------------------------------------------------------- Cartesian Forces: Max 0.002134842 RMS 0.000752501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001833934 RMS 0.000448549 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= -2.59D-04 DEPred=-3.23D-04 R= 8.01D-01 TightC=F SS= 1.41D+00 RLast= 4.99D-01 DXNew= 2.4000D+00 1.4984D+00 Trust test= 8.01D-01 RLast= 4.99D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00188 0.00237 0.00238 0.01261 0.01509 Eigenvalues --- 0.02673 0.02681 0.02682 0.03334 0.04068 Eigenvalues --- 0.04070 0.05324 0.05359 0.08987 0.09165 Eigenvalues --- 0.12639 0.12639 0.15447 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16084 0.20735 0.21946 Eigenvalues --- 0.22000 0.23423 0.27438 0.28519 0.30016 Eigenvalues --- 0.36862 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37255 0.37593 Eigenvalues --- 0.53930 0.60547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.22996123D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81107 0.22204 -0.03311 Iteration 1 RMS(Cart)= 0.01280176 RMS(Int)= 0.00012291 Iteration 2 RMS(Cart)= 0.00018280 RMS(Int)= 0.00003524 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 R2 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 R3 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R4 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R5 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R6 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R7 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R8 2.92660 0.00183 -0.00122 0.00614 0.00492 2.93153 R9 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R10 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R11 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R12 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R13 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R14 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 R15 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 A1 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 A2 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A3 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A4 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A5 2.18214 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A6 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A7 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 A8 1.91127 -0.00013 -0.00143 0.00303 0.00160 1.91287 A9 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401 A10 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881 A11 1.90444 -0.00017 0.00095 -0.00314 -0.00219 1.90225 A12 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A13 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A14 1.90444 -0.00017 0.00095 -0.00314 -0.00219 1.90225 A15 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401 A16 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881 A17 1.91126 -0.00013 -0.00143 0.00303 0.00160 1.91287 A18 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 A19 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A20 2.18214 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A21 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A22 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A23 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A24 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 D1 3.12699 0.00063 0.00675 0.01434 0.02108 -3.13512 D2 -0.01327 0.00005 0.00366 -0.01175 -0.00807 -0.02134 D3 0.00412 -0.00031 0.00098 -0.00127 -0.00031 0.00381 D4 -3.13614 -0.00088 -0.00211 -0.02737 -0.02946 3.11758 D5 0.11827 0.00013 -0.01442 0.02048 0.00607 0.12434 D6 2.18006 0.00023 -0.01681 0.02732 0.01051 2.19057 D7 -2.00184 0.00026 -0.01684 0.02758 0.01076 -1.99108 D8 -3.02204 -0.00042 -0.01738 -0.00460 -0.02200 -3.04404 D9 -0.96024 -0.00032 -0.01978 0.00223 -0.01756 -0.97780 D10 1.14104 -0.00029 -0.01980 0.00250 -0.01731 1.12373 D11 -0.96918 -0.00011 -0.00291 0.00055 -0.00236 -0.97154 D12 1.07148 0.00004 -0.00414 0.00491 0.00077 1.07225 D13 -3.07797 -0.00012 -0.00195 -0.00168 -0.00363 -3.08160 D14 -3.10291 0.00004 -0.00510 0.00714 0.00204 -3.10088 D15 -1.06225 0.00019 -0.00634 0.01150 0.00517 -1.05709 D16 1.07148 0.00004 -0.00414 0.00491 0.00077 1.07225 D17 1.13961 -0.00010 -0.00387 0.00278 -0.00109 1.13852 D18 -3.10291 0.00004 -0.00510 0.00714 0.00204 -3.10088 D19 -0.96918 -0.00011 -0.00291 0.00055 -0.00236 -0.97154 D20 1.14104 -0.00029 -0.01980 0.00250 -0.01731 1.12373 D21 -2.00184 0.00026 -0.01684 0.02758 0.01076 -1.99108 D22 -0.96025 -0.00032 -0.01978 0.00223 -0.01756 -0.97780 D23 2.18006 0.00023 -0.01681 0.02732 0.01051 2.19057 D24 -3.02204 -0.00042 -0.01738 -0.00460 -0.02199 -3.04403 D25 0.11827 0.00013 -0.01442 0.02048 0.00607 0.12434 D26 -3.13614 -0.00088 -0.00211 -0.02736 -0.02946 3.11759 D27 -0.01327 0.00005 0.00366 -0.01175 -0.00807 -0.02134 D28 0.00412 -0.00031 0.00098 -0.00127 -0.00031 0.00381 D29 3.12699 0.00063 0.00675 0.01434 0.02107 -3.13512 Item Value Threshold Converged? Maximum Force 0.001834 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.050715 0.001800 NO RMS Displacement 0.012898 0.001200 NO Predicted change in Energy=-8.918075D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.918852 -0.507306 -1.148488 2 1 0 -3.285087 -0.765201 -1.977229 3 1 0 -4.976231 -0.584874 -1.315923 4 6 0 -3.425488 -0.120556 0.008739 5 1 0 -4.092874 0.123999 0.818102 6 6 0 -1.953553 -0.016833 0.325068 7 1 0 -1.363210 -0.183940 -0.568204 8 1 0 -1.727945 0.983029 0.686902 9 6 0 -1.533753 -1.045805 1.407430 10 1 0 -2.156334 -0.902032 2.286787 11 1 0 -1.718895 -2.046042 1.033780 12 6 0 -0.081118 -0.886483 1.784101 13 1 0 0.177101 0.047725 2.254055 14 6 0 0.856697 -1.780151 1.551687 15 1 0 1.881532 -1.608825 1.820879 16 1 0 0.638955 -2.720774 1.079673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074700 0.000000 3 H 1.073360 1.824778 0.000000 4 C 1.316114 2.092689 2.091679 0.000000 5 H 2.072753 3.042544 2.415964 1.077163 0.000000 6 C 2.504861 2.762898 3.485987 1.509111 2.199911 7 H 2.640569 2.452922 3.711301 2.142399 3.076968 8 H 3.223325 3.546631 4.125650 2.135288 2.519530 9 C 3.537145 3.821234 4.413589 2.528060 2.874865 10 H 3.881159 4.413008 4.586058 2.722308 2.638174 11 H 3.459742 3.627628 4.273916 2.769597 3.223565 12 C 4.844797 4.942442 5.802005 3.863078 4.248343 13 H 5.353708 5.527329 6.300933 4.248343 4.505604 14 C 5.631780 5.535138 6.608701 4.844797 5.353708 15 H 6.608701 6.467710 7.610316 5.802005 6.300933 16 H 5.535138 5.344812 6.467710 4.942442 5.527328 6 7 8 9 10 6 C 0.000000 7 H 1.083681 0.000000 8 H 1.086989 1.752181 0.000000 9 C 1.551298 2.162181 2.161721 0.000000 10 H 2.161721 3.048881 2.509303 1.086989 0.000000 11 H 2.162181 2.481993 3.048881 1.083681 1.752181 12 C 2.528060 2.769597 2.722308 1.509111 2.135289 13 H 2.874865 3.223565 2.638175 2.199911 2.519530 14 C 3.537145 3.459742 3.881159 2.504861 3.223325 15 H 4.413589 4.273916 4.586059 3.485987 4.125650 16 H 3.821234 3.627629 4.413008 2.762898 3.546631 11 12 13 14 15 11 H 0.000000 12 C 2.142399 0.000000 13 H 3.076968 1.077163 0.000000 14 C 2.640569 1.316114 2.072753 0.000000 15 H 3.711301 2.091679 2.415964 1.073360 0.000000 16 H 2.452922 2.092689 3.042544 1.074700 1.824778 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.815883 0.619986 -0.006152 2 1 0 -2.618706 1.528486 0.533042 3 1 0 -3.774207 0.548915 -0.484344 4 6 0 -1.929942 -0.350595 -0.078521 5 1 0 -2.161870 -1.244120 -0.633590 6 6 0 -0.554924 -0.308450 0.541932 7 1 0 -0.446193 0.576419 1.158009 8 1 0 -0.417514 -1.175347 1.183145 9 6 0 0.554924 -0.308450 -0.541932 10 1 0 0.417514 -1.175347 -1.183145 11 1 0 0.446193 0.576419 -1.158009 12 6 0 1.929942 -0.350595 0.078521 13 1 0 2.161870 -1.244121 0.633589 14 6 0 2.815883 0.619986 0.006152 15 1 0 3.774207 0.548915 0.484343 16 1 0 2.618706 1.528486 -0.533042 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3517428 1.4261407 1.3802678 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 213.3581626382 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= 9.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pb1611\3rdyearcomplab\Hexadiene\optimiz_anti_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000131 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722433. 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) = -231.692591465 A.U. after 10 cycles NFock= 10 Conv=0.28D-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 0.000037710 -0.000282246 0.000012866 2 1 -0.000005377 0.000185566 0.000042908 3 1 -0.000031412 0.000233784 -0.000087662 4 6 0.000089284 -0.000725630 0.000248733 5 1 0.000094998 0.000198769 -0.000121422 6 6 -0.000028208 0.000921917 -0.000425203 7 1 -0.000108649 -0.000025697 -0.000016859 8 1 0.000014926 -0.000054831 -0.000049257 9 6 -0.000113829 -0.000512715 0.000869244 10 1 0.000019363 -0.000043908 -0.000057902 11 1 0.000110545 0.000020231 0.000010925 12 6 0.000057697 0.000302102 -0.000708246 13 1 -0.000105263 -0.000169154 0.000153503 14 6 0.000047266 0.000037383 -0.000278555 15 1 -0.000013754 -0.000103637 0.000228866 16 1 -0.000065298 0.000018068 0.000178060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000921917 RMS 0.000280646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000558665 RMS 0.000130258 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= -6.56D-05 DEPred=-8.92D-05 R= 7.36D-01 TightC=F SS= 1.41D+00 RLast= 7.59D-02 DXNew= 2.5200D+00 2.2773D-01 Trust test= 7.36D-01 RLast= 7.59D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.00237 0.00239 0.01260 0.01677 Eigenvalues --- 0.02676 0.02681 0.02681 0.03854 0.04084 Eigenvalues --- 0.04224 0.05199 0.05367 0.08968 0.09141 Eigenvalues --- 0.12530 0.12626 0.14603 0.15996 0.16000 Eigenvalues --- 0.16000 0.16017 0.16035 0.20308 0.21954 Eigenvalues --- 0.22001 0.23439 0.27717 0.28519 0.28936 Eigenvalues --- 0.36564 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37255 0.37556 Eigenvalues --- 0.53930 0.60468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.20993414D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80234 0.21943 -0.10376 0.08198 Iteration 1 RMS(Cart)= 0.01599678 RMS(Int)= 0.00012559 Iteration 2 RMS(Cart)= 0.00022321 RMS(Int)= 0.00001042 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 R2 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 R3 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R4 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R5 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R6 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R7 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R8 2.93153 0.00056 -0.00086 0.00269 0.00184 2.93336 R9 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R10 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R11 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R12 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R13 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R14 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 R15 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 A1 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 A2 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A3 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A4 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A5 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A6 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A7 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 A8 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A9 1.94401 -0.00020 0.00046 -0.00047 -0.00001 1.94399 A10 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913 A11 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A12 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A13 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A14 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A15 1.94401 -0.00020 0.00046 -0.00047 -0.00001 1.94399 A16 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913 A17 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A18 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 A19 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A20 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A21 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A22 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A23 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A24 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 D1 -3.13512 -0.00025 -0.00584 0.00013 -0.00572 -3.14083 D2 -0.02134 -0.00003 0.00262 0.00116 0.00378 -0.01756 D3 0.00381 0.00010 -0.00006 -0.00032 -0.00039 0.00342 D4 3.11758 0.00033 0.00839 0.00071 0.00911 3.12669 D5 0.12434 -0.00015 -0.02264 -0.00027 -0.02291 0.10143 D6 2.19057 -0.00013 -0.02284 -0.00050 -0.02334 2.16723 D7 -1.99108 -0.00013 -0.02264 0.00022 -0.02242 -2.01350 D8 -3.04404 0.00007 -0.01450 0.00074 -0.01376 -3.05780 D9 -0.97780 0.00009 -0.01470 0.00050 -0.01420 -0.99200 D10 1.12373 0.00009 -0.01450 0.00123 -0.01327 1.11045 D11 -0.97154 -0.00007 -0.00104 -0.00692 -0.00796 -0.97950 D12 1.07225 -0.00001 -0.00075 -0.00621 -0.00696 1.06529 D13 -3.08160 -0.00012 -0.00126 -0.00734 -0.00860 -3.09020 D14 -3.10088 0.00004 -0.00053 -0.00580 -0.00633 -3.10720 D15 -1.05709 0.00010 -0.00024 -0.00509 -0.00533 -1.06241 D16 1.07225 -0.00001 -0.00075 -0.00621 -0.00696 1.06529 D17 1.13852 -0.00003 -0.00082 -0.00650 -0.00733 1.13119 D18 -3.10088 0.00004 -0.00053 -0.00580 -0.00633 -3.10720 D19 -0.97154 -0.00007 -0.00104 -0.00692 -0.00796 -0.97950 D20 1.12373 0.00009 -0.01450 0.00123 -0.01327 1.11045 D21 -1.99108 -0.00013 -0.02264 0.00022 -0.02242 -2.01350 D22 -0.97780 0.00009 -0.01470 0.00050 -0.01420 -0.99200 D23 2.19057 -0.00013 -0.02283 -0.00050 -0.02334 2.16723 D24 -3.04403 0.00007 -0.01450 0.00073 -0.01377 -3.05780 D25 0.12434 -0.00015 -0.02264 -0.00027 -0.02291 0.10143 D26 3.11759 0.00033 0.00839 0.00071 0.00911 3.12669 D27 -0.02134 -0.00003 0.00262 0.00116 0.00378 -0.01756 D28 0.00381 0.00010 -0.00006 -0.00032 -0.00039 0.00342 D29 -3.13512 -0.00025 -0.00584 0.00013 -0.00571 -3.14083 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.056326 0.001800 NO RMS Displacement 0.015991 0.001200 NO Predicted change in Energy=-1.101930D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.921431 -0.500074 -1.153494 2 1 0 -3.286208 -0.735395 -1.987671 3 1 0 -4.978456 -0.579011 -1.322699 4 6 0 -3.429763 -0.132420 0.010768 5 1 0 -4.097845 0.094959 0.824320 6 6 0 -1.958256 -0.017768 0.325327 7 1 0 -1.369164 -0.181428 -0.569343 8 1 0 -1.739285 0.983916 0.685760 9 6 0 -1.529346 -1.044019 1.408095 10 1 0 -2.146077 -0.899801 2.291315 11 1 0 -1.713950 -2.045646 1.038077 12 6 0 -0.074373 -0.881735 1.774350 13 1 0 0.188284 0.058869 2.228414 14 6 0 0.858463 -1.785039 1.559238 15 1 0 1.883973 -1.615313 1.826976 16 1 0 0.634379 -2.734166 1.107930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074585 0.000000 3 H 1.073389 1.824923 0.000000 4 C 1.316212 2.092354 2.091895 0.000000 5 H 2.072905 3.042291 2.416485 1.076987 0.000000 6 C 2.504713 2.761957 3.486056 1.509114 2.199896 7 H 2.637581 2.448181 3.708450 2.141261 3.076424 8 H 3.216651 3.535001 4.119330 2.135308 2.524332 9 C 3.546786 3.835758 4.423779 2.528858 2.869713 10 H 3.895943 4.431326 4.602865 2.727199 2.636478 11 H 3.473435 3.652931 4.287339 2.767637 3.211049 12 C 4.849515 4.948748 5.808045 3.863980 4.247919 13 H 5.351587 5.520718 6.301785 4.247919 4.510397 14 C 5.644239 5.555233 6.620399 4.849515 5.351587 15 H 6.620399 6.485103 7.621503 5.808045 6.301785 16 H 5.555233 5.380413 6.485103 4.948748 5.520718 6 7 8 9 10 6 C 0.000000 7 H 1.083627 0.000000 8 H 1.086845 1.752227 0.000000 9 C 1.552270 2.163327 2.162953 0.000000 10 H 2.162953 3.050085 2.508322 1.086845 0.000000 11 H 2.163327 2.485555 3.050085 1.083627 1.752227 12 C 2.528858 2.767637 2.727199 1.509114 2.135308 13 H 2.869713 3.211049 2.636478 2.199896 2.524332 14 C 3.546786 3.473435 3.895943 2.504713 3.216651 15 H 4.423779 4.287339 4.602865 3.486056 4.119330 16 H 3.835758 3.652931 4.431326 2.761957 3.535001 11 12 13 14 15 11 H 0.000000 12 C 2.141261 0.000000 13 H 3.076424 1.076987 0.000000 14 C 2.637581 1.316212 2.072905 0.000000 15 H 3.708450 2.091895 2.416485 1.073389 0.000000 16 H 2.448181 2.092354 3.042291 1.074585 1.824923 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.822119 0.617563 -0.000835 2 1 0 -2.631687 1.515397 0.558060 3 1 0 -3.780484 0.548743 -0.479336 4 6 0 -1.929851 -0.345847 -0.090893 5 1 0 -2.156211 -1.231201 -0.660814 6 6 0 -0.558791 -0.309741 0.538645 7 1 0 -0.452832 0.573568 1.157341 8 1 0 -0.428354 -1.178357 1.178742 9 6 0 0.558791 -0.309741 -0.538645 10 1 0 0.428354 -1.178357 -1.178742 11 1 0 0.452832 0.573568 -1.157341 12 6 0 1.929851 -0.345847 0.090893 13 1 0 2.156211 -1.231201 0.660814 14 6 0 2.822119 0.617563 0.000835 15 1 0 3.780485 0.548743 0.479336 16 1 0 2.631687 1.515397 -0.558060 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4161092 1.4212905 1.3769493 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 213.2745552198 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= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pb1611\3rdyearcomplab\Hexadiene\optimiz_anti_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000393 0.000000 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722433. 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) = -231.692601805 A.U. after 10 cycles NFock= 10 Conv=0.23D-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 0.000034250 0.000011867 0.000140060 2 1 -0.000010116 -0.000002140 -0.000003621 3 1 0.000005178 0.000011085 -0.000010728 4 6 0.000087339 -0.000038364 -0.000121759 5 1 -0.000000920 0.000017646 0.000032787 6 6 -0.000188810 0.000002273 -0.000124539 7 1 0.000033539 -0.000032507 0.000024880 8 1 0.000013867 0.000003253 0.000079483 9 6 0.000209153 -0.000060880 0.000060936 10 1 -0.000039453 0.000070453 0.000000511 11 1 -0.000028360 0.000017587 -0.000041073 12 6 -0.000026679 -0.000136387 -0.000067914 13 1 -0.000015255 0.000028951 0.000017786 14 6 -0.000080161 0.000120379 0.000003498 15 1 -0.000004465 -0.000013133 0.000008497 16 1 0.000010891 -0.000000084 0.000001197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209153 RMS 0.000066806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127961 RMS 0.000038806 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= -1.03D-05 DEPred=-1.10D-05 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 7.08D-02 DXNew= 2.5200D+00 2.1235D-01 Trust test= 9.38D-01 RLast= 7.08D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00237 0.00244 0.01260 0.01692 Eigenvalues --- 0.02681 0.02681 0.02686 0.03875 0.04085 Eigenvalues --- 0.04498 0.05159 0.05365 0.08970 0.09199 Eigenvalues --- 0.12626 0.12673 0.15256 0.15957 0.15998 Eigenvalues --- 0.16000 0.16000 0.16075 0.20659 0.21954 Eigenvalues --- 0.22000 0.23445 0.27345 0.28519 0.28992 Eigenvalues --- 0.36648 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37265 0.37582 Eigenvalues --- 0.53930 0.60536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.42036460D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80761 0.14674 0.05659 -0.01637 0.00543 Iteration 1 RMS(Cart)= 0.00331416 RMS(Int)= 0.00000560 Iteration 2 RMS(Cart)= 0.00000807 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 R2 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 R3 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R4 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R5 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R6 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R7 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R8 2.93336 -0.00002 -0.00051 0.00057 0.00006 2.93342 R9 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R10 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R11 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R12 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R13 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R14 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 R15 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 A1 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 A2 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A3 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A4 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A5 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A6 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A7 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 A8 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A9 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384 A10 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942 A11 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A12 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A13 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A14 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A15 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384 A16 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942 A17 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A18 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 A19 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A20 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A21 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A22 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A23 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A24 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 D1 -3.14083 0.00000 -0.00029 0.00030 0.00001 -3.14083 D2 -0.01756 0.00000 -0.00051 0.00021 -0.00030 -0.01786 D3 0.00342 0.00001 0.00003 0.00028 0.00031 0.00373 D4 3.12669 0.00001 -0.00018 0.00019 0.00001 3.12670 D5 0.10143 -0.00002 0.00393 -0.00032 0.00360 0.10504 D6 2.16723 0.00005 0.00396 0.00036 0.00433 2.17156 D7 -2.01350 0.00000 0.00379 -0.00014 0.00364 -2.00986 D8 -3.05780 -0.00002 0.00372 -0.00041 0.00332 -3.05448 D9 -0.99200 0.00005 0.00376 0.00028 0.00404 -0.98796 D10 1.11045 0.00000 0.00358 -0.00023 0.00336 1.11381 D11 -0.97950 0.00002 0.00173 0.00065 0.00237 -0.97713 D12 1.06529 0.00001 0.00150 0.00081 0.00230 1.06759 D13 -3.09020 0.00003 0.00183 0.00089 0.00272 -3.08747 D14 -3.10720 -0.00001 0.00139 0.00057 0.00195 -3.10525 D15 -1.06241 -0.00002 0.00116 0.00073 0.00188 -1.06053 D16 1.06529 0.00001 0.00150 0.00081 0.00230 1.06759 D17 1.13119 0.00001 0.00162 0.00041 0.00202 1.13321 D18 -3.10720 -0.00001 0.00139 0.00057 0.00195 -3.10525 D19 -0.97950 0.00002 0.00173 0.00065 0.00237 -0.97713 D20 1.11045 0.00000 0.00358 -0.00023 0.00336 1.11381 D21 -2.01350 0.00000 0.00379 -0.00014 0.00364 -2.00986 D22 -0.99200 0.00005 0.00376 0.00028 0.00404 -0.98796 D23 2.16723 0.00005 0.00396 0.00036 0.00433 2.17156 D24 -3.05780 -0.00002 0.00372 -0.00041 0.00332 -3.05448 D25 0.10143 -0.00002 0.00393 -0.00032 0.00360 0.10504 D26 3.12669 0.00001 -0.00018 0.00019 0.00001 3.12670 D27 -0.01756 0.00000 -0.00051 0.00021 -0.00029 -0.01786 D28 0.00342 0.00001 0.00003 0.00028 0.00031 0.00373 D29 -3.14083 0.00000 -0.00029 0.00030 0.00001 -3.14083 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.011900 0.001800 NO RMS Displacement 0.003316 0.001200 NO Predicted change in Energy=-5.428332D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.921643 -0.501269 -1.152150 2 1 0 -3.287273 -0.740985 -1.985720 3 1 0 -4.978891 -0.578283 -1.320837 4 6 0 -3.428814 -0.130509 0.010503 5 1 0 -4.096121 0.101257 0.823500 6 6 0 -1.957258 -0.018165 0.324535 7 1 0 -1.368207 -0.182871 -0.569973 8 1 0 -1.736632 0.983041 0.685409 9 6 0 -1.529860 -1.045017 1.407374 10 1 0 -2.148072 -0.900819 2.289609 11 1 0 -1.714165 -2.046342 1.036385 12 6 0 -0.075713 -0.882521 1.775836 13 1 0 0.185108 0.056757 2.233776 14 6 0 0.858573 -1.783551 1.558212 15 1 0 1.883533 -1.613518 1.827853 16 1 0 0.636381 -2.731276 1.103048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074583 0.000000 3 H 1.073388 1.824860 0.000000 4 C 1.316095 2.092276 2.091820 0.000000 5 H 2.072842 3.042256 2.416451 1.077023 0.000000 6 C 2.504555 2.762007 3.485864 1.508878 2.199537 7 H 2.638246 2.449213 3.709069 2.141446 3.076363 8 H 3.217774 3.537185 4.120073 2.135174 2.522658 9 C 3.545060 3.833278 4.422307 2.528556 2.870636 10 H 3.892416 4.427388 4.599227 2.725436 2.636006 11 H 3.471296 3.648526 4.286039 2.768189 3.214221 12 C 4.848673 4.948075 5.807160 3.863315 4.247169 13 H 5.351756 5.522496 6.301226 4.247169 4.507748 14 C 5.642763 5.552876 6.619485 4.848673 5.351756 15 H 6.619485 6.483971 7.620947 5.807160 6.301226 16 H 5.552876 5.375575 6.483971 4.948075 5.522496 6 7 8 9 10 6 C 0.000000 7 H 1.083630 0.000000 8 H 1.086884 1.752447 0.000000 9 C 1.552300 2.163176 2.162639 0.000000 10 H 2.162639 3.049729 2.508320 1.086884 0.000000 11 H 2.163176 2.484471 3.049729 1.083630 1.752447 12 C 2.528556 2.768189 2.725436 1.508878 2.135174 13 H 2.870636 3.214221 2.636006 2.199537 2.522658 14 C 3.545060 3.471296 3.892416 2.504555 3.217774 15 H 4.422307 4.286039 4.599227 3.485864 4.120073 16 H 3.833278 3.648526 4.427388 2.762007 3.537185 11 12 13 14 15 11 H 0.000000 12 C 2.141446 0.000000 13 H 3.076363 1.077023 0.000000 14 C 2.638246 1.316095 2.072842 0.000000 15 H 3.709069 2.091820 2.416451 1.073388 0.000000 16 H 2.449213 2.092276 3.042256 1.074583 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 -2.821381 0.617345 -0.002066 2 1 0 -2.630297 1.517448 0.552937 3 1 0 -3.780194 0.546835 -0.479420 4 6 0 -1.929622 -0.346696 -0.088656 5 1 0 -2.156676 -1.234369 -0.654750 6 6 0 -0.558159 -0.308680 0.539322 7 1 0 -0.451828 0.575194 1.157152 8 1 0 -0.425907 -1.176917 1.179627 9 6 0 0.558159 -0.308680 -0.539322 10 1 0 0.425907 -1.176917 -1.179627 11 1 0 0.451828 0.575194 -1.157152 12 6 0 1.929622 -0.346696 0.088656 13 1 0 2.156676 -1.234369 0.654750 14 6 0 2.821381 0.617345 0.002066 15 1 0 3.780194 0.546835 0.479420 16 1 0 2.630297 1.517448 -0.552937 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171206 1.4219922 1.3774987 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 213.2979189306 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= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pb1611\3rdyearcomplab\Hexadiene\optimiz_anti_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722433. 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) = -231.692602353 A.U. after 9 cycles NFock= 9 Conv=0.25D-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 -0.000021731 -0.000002313 -0.000013820 2 1 0.000000518 -0.000000021 -0.000005456 3 1 0.000002634 -0.000004083 -0.000000685 4 6 0.000028932 -0.000002817 0.000007443 5 1 -0.000001609 0.000006583 0.000006017 6 6 -0.000044692 0.000039189 -0.000050041 7 1 0.000005688 -0.000000116 0.000011524 8 1 0.000005497 -0.000003085 0.000006383 9 6 0.000044573 -0.000038848 0.000050411 10 1 -0.000006080 0.000004769 -0.000004557 11 1 -0.000008835 0.000009180 -0.000001687 12 6 -0.000027488 -0.000001346 -0.000011955 13 1 -0.000002520 0.000005314 0.000006894 14 6 0.000024682 -0.000006183 0.000004586 15 1 -0.000000900 -0.000000914 -0.000004734 16 1 0.000001331 -0.000005308 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050411 RMS 0.000018244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055822 RMS 0.000009844 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= -5.48D-07 DEPred=-5.43D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.46D-02 DXMaxT set to 1.50D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00237 0.00254 0.01260 0.01690 Eigenvalues --- 0.02681 0.02681 0.02714 0.03889 0.04087 Eigenvalues --- 0.04508 0.05184 0.05367 0.08670 0.08967 Eigenvalues --- 0.12624 0.12657 0.15166 0.15926 0.15998 Eigenvalues --- 0.16000 0.16000 0.16052 0.20351 0.21955 Eigenvalues --- 0.22000 0.23348 0.26609 0.28519 0.30352 Eigenvalues --- 0.36618 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37251 0.37580 Eigenvalues --- 0.53930 0.62462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.37407644D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04952 -0.05057 0.00186 0.00092 -0.00173 Iteration 1 RMS(Cart)= 0.00045913 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R2 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 R3 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R4 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R5 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R6 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R7 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R8 2.93342 0.00006 0.00002 0.00022 0.00024 2.93366 R9 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R10 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R11 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R12 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R13 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R14 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 R15 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 A1 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 A2 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A3 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A4 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A5 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A6 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A7 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 A8 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A9 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382 A10 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943 A11 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A12 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A13 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A14 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A15 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382 A16 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943 A17 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A18 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 A19 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A20 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A21 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A22 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A23 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A24 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 D1 -3.14083 0.00000 -0.00004 -0.00007 -0.00011 -3.14093 D2 -0.01786 0.00000 -0.00006 -0.00003 -0.00009 -0.01795 D3 0.00373 0.00000 0.00001 -0.00016 -0.00015 0.00358 D4 3.12670 0.00000 -0.00002 -0.00011 -0.00013 3.12657 D5 0.10504 0.00000 0.00043 0.00013 0.00056 0.10559 D6 2.17156 0.00000 0.00049 0.00019 0.00068 2.17224 D7 -2.00986 0.00000 0.00045 0.00015 0.00060 -2.00925 D8 -3.05448 0.00000 0.00040 0.00017 0.00057 -3.05391 D9 -0.98796 0.00001 0.00046 0.00023 0.00070 -0.98726 D10 1.11381 0.00000 0.00043 0.00019 0.00062 1.11443 D11 -0.97713 0.00000 0.00016 -0.00030 -0.00015 -0.97728 D12 1.06759 0.00000 0.00016 -0.00040 -0.00024 1.06736 D13 -3.08747 0.00000 0.00017 -0.00033 -0.00017 -3.08764 D14 -3.10525 0.00000 0.00015 -0.00037 -0.00021 -3.10546 D15 -1.06053 -0.00001 0.00016 -0.00047 -0.00030 -1.06083 D16 1.06759 0.00000 0.00016 -0.00040 -0.00024 1.06736 D17 1.13321 0.00001 0.00015 -0.00027 -0.00013 1.13309 D18 -3.10525 0.00000 0.00015 -0.00037 -0.00021 -3.10546 D19 -0.97713 0.00000 0.00016 -0.00030 -0.00015 -0.97728 D20 1.11381 0.00000 0.00043 0.00019 0.00062 1.11443 D21 -2.00986 0.00000 0.00045 0.00015 0.00060 -2.00925 D22 -0.98796 0.00001 0.00046 0.00023 0.00070 -0.98726 D23 2.17156 0.00000 0.00049 0.00019 0.00068 2.17224 D24 -3.05448 0.00000 0.00040 0.00017 0.00057 -3.05391 D25 0.10504 0.00000 0.00043 0.00013 0.00056 0.10559 D26 3.12670 0.00000 -0.00002 -0.00011 -0.00013 3.12657 D27 -0.01786 0.00000 -0.00006 -0.00003 -0.00009 -0.01795 D28 0.00373 0.00000 0.00001 -0.00016 -0.00015 0.00358 D29 -3.14083 0.00000 -0.00004 -0.00007 -0.00011 -3.14093 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001546 0.001800 YES RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-2.090870D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.077 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0869 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5523 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0869 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0836 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.077 -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) 116.3308 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8069 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8621 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6999 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7526 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5396 -DE/DX = 0.0 ! ! A7 A(4,6,7) 110.3056 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.6125 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3737 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.6829 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.0027 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.7752 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.7752 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.0027 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3737 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.6829 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.6125 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.3056 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5396 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.7526 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6999 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8621 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8069 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3308 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9562 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.0232 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.2138 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.1468 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 6.0181 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 124.4214 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -115.1563 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -175.0091 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -56.6059 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 63.8164 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -55.9854 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 61.1685 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -176.8993 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -177.9177 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -60.7638 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 61.1685 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 64.9284 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -177.9177 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -55.9854 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 63.8164 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -115.1563 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -56.6059 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 124.4214 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -175.0091 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 6.0181 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 179.1468 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -1.0232 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.2138 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.9561 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.921643 -0.501269 -1.152150 2 1 0 -3.287273 -0.740985 -1.985720 3 1 0 -4.978891 -0.578283 -1.320837 4 6 0 -3.428814 -0.130509 0.010503 5 1 0 -4.096121 0.101257 0.823500 6 6 0 -1.957258 -0.018165 0.324535 7 1 0 -1.368207 -0.182871 -0.569973 8 1 0 -1.736632 0.983041 0.685409 9 6 0 -1.529860 -1.045017 1.407374 10 1 0 -2.148072 -0.900819 2.289609 11 1 0 -1.714165 -2.046342 1.036385 12 6 0 -0.075713 -0.882521 1.775836 13 1 0 0.185108 0.056757 2.233776 14 6 0 0.858573 -1.783551 1.558212 15 1 0 1.883533 -1.613518 1.827853 16 1 0 0.636381 -2.731276 1.103048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074583 0.000000 3 H 1.073388 1.824860 0.000000 4 C 1.316095 2.092276 2.091820 0.000000 5 H 2.072842 3.042256 2.416451 1.077023 0.000000 6 C 2.504555 2.762007 3.485864 1.508878 2.199537 7 H 2.638246 2.449213 3.709069 2.141446 3.076363 8 H 3.217774 3.537185 4.120073 2.135174 2.522658 9 C 3.545060 3.833278 4.422307 2.528556 2.870636 10 H 3.892416 4.427388 4.599227 2.725436 2.636006 11 H 3.471296 3.648526 4.286039 2.768189 3.214221 12 C 4.848673 4.948075 5.807160 3.863315 4.247169 13 H 5.351756 5.522496 6.301226 4.247169 4.507748 14 C 5.642763 5.552876 6.619485 4.848673 5.351756 15 H 6.619485 6.483971 7.620947 5.807160 6.301226 16 H 5.552876 5.375575 6.483971 4.948075 5.522496 6 7 8 9 10 6 C 0.000000 7 H 1.083630 0.000000 8 H 1.086884 1.752447 0.000000 9 C 1.552300 2.163176 2.162639 0.000000 10 H 2.162639 3.049729 2.508320 1.086884 0.000000 11 H 2.163176 2.484471 3.049729 1.083630 1.752447 12 C 2.528556 2.768189 2.725436 1.508878 2.135174 13 H 2.870636 3.214221 2.636006 2.199537 2.522658 14 C 3.545060 3.471296 3.892416 2.504555 3.217774 15 H 4.422307 4.286039 4.599227 3.485864 4.120073 16 H 3.833278 3.648526 4.427388 2.762007 3.537185 11 12 13 14 15 11 H 0.000000 12 C 2.141446 0.000000 13 H 3.076363 1.077023 0.000000 14 C 2.638246 1.316095 2.072842 0.000000 15 H 3.709069 2.091820 2.416451 1.073388 0.000000 16 H 2.449213 2.092276 3.042256 1.074583 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 -2.821381 0.617345 -0.002066 2 1 0 -2.630297 1.517448 0.552937 3 1 0 -3.780194 0.546835 -0.479420 4 6 0 -1.929622 -0.346696 -0.088656 5 1 0 -2.156676 -1.234369 -0.654750 6 6 0 -0.558159 -0.308680 0.539322 7 1 0 -0.451828 0.575194 1.157152 8 1 0 -0.425907 -1.176917 1.179627 9 6 0 0.558159 -0.308680 -0.539322 10 1 0 0.425907 -1.176917 -1.179627 11 1 0 0.451828 0.575194 -1.157152 12 6 0 1.929622 -0.346696 0.088656 13 1 0 2.156676 -1.234369 0.654750 14 6 0 2.821381 0.617345 0.002066 15 1 0 3.780194 0.546835 0.479420 16 1 0 2.630297 1.517448 -0.552937 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171206 1.4219922 1.3774987 ********************************************************************** 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 -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15762 Alpha occ. eigenvalues -- -11.15762 -1.09902 -1.05386 -0.97653 -0.86589 Alpha occ. eigenvalues -- -0.75997 -0.75535 -0.66086 -0.63384 -0.60300 Alpha occ. eigenvalues -- -0.59556 -0.54876 -0.51609 -0.50736 -0.48284 Alpha occ. eigenvalues -- -0.46331 -0.37325 -0.35182 Alpha virt. eigenvalues -- 0.18370 0.19669 0.27888 0.29808 0.30483 Alpha virt. eigenvalues -- 0.30700 0.33669 0.35885 0.36286 0.36852 Alpha virt. eigenvalues -- 0.38330 0.39351 0.43980 0.51374 0.52701 Alpha virt. eigenvalues -- 0.60497 0.60505 0.86232 0.89314 0.93991 Alpha virt. eigenvalues -- 0.95002 0.97505 0.99923 1.01450 1.02003 Alpha virt. eigenvalues -- 1.08618 1.10576 1.12084 1.12153 1.12709 Alpha virt. eigenvalues -- 1.16557 1.19382 1.28794 1.31664 1.34270 Alpha virt. eigenvalues -- 1.36630 1.38630 1.39103 1.41126 1.41353 Alpha virt. eigenvalues -- 1.45482 1.47153 1.62021 1.64192 1.73395 Alpha virt. eigenvalues -- 1.73436 1.79833 1.99839 2.14840 2.23387 Alpha virt. eigenvalues -- 2.53134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194367 0.399774 0.396082 0.545288 -0.040748 -0.079776 2 H 0.399774 0.468200 -0.021613 -0.054735 0.002314 -0.001871 3 H 0.396082 -0.021613 0.466465 -0.051328 -0.002132 0.002631 4 C 0.545288 -0.054735 -0.051328 5.269494 0.397885 0.272591 5 H -0.040748 0.002314 -0.002132 0.397885 0.460062 -0.040288 6 C -0.079776 -0.001871 0.002631 0.272591 -0.040288 5.464907 7 H 0.001737 0.002201 0.000057 -0.047386 0.002134 0.389223 8 H 0.000964 0.000058 -0.000062 -0.048110 -0.000486 0.385503 9 C 0.000823 0.000055 -0.000068 -0.081859 -0.000070 0.233633 10 H 0.000192 0.000004 0.000000 0.000337 0.001577 -0.050094 11 H 0.000842 0.000054 -0.000009 0.000413 0.000191 -0.042666 12 C -0.000035 -0.000002 0.000001 0.004570 -0.000063 -0.081859 13 H 0.000000 0.000000 0.000000 -0.000063 0.000002 -0.000070 14 C 0.000000 0.000000 0.000000 -0.000035 0.000000 0.000823 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000068 16 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000055 7 8 9 10 11 12 1 C 0.001737 0.000964 0.000823 0.000192 0.000842 -0.000035 2 H 0.002201 0.000058 0.000055 0.000004 0.000054 -0.000002 3 H 0.000057 -0.000062 -0.000068 0.000000 -0.000009 0.000001 4 C -0.047386 -0.048110 -0.081859 0.000337 0.000413 0.004570 5 H 0.002134 -0.000486 -0.000070 0.001577 0.000191 -0.000063 6 C 0.389223 0.385503 0.233633 -0.050094 -0.042666 -0.081859 7 H 0.488041 -0.022514 -0.042666 0.003074 -0.001121 0.000413 8 H -0.022514 0.512173 -0.050094 -0.000965 0.003074 0.000337 9 C -0.042666 -0.050094 5.464907 0.385503 0.389223 0.272591 10 H 0.003074 -0.000965 0.385503 0.512173 -0.022514 -0.048110 11 H -0.001121 0.003074 0.389223 -0.022514 0.488041 -0.047386 12 C 0.000413 0.000337 0.272591 -0.048110 -0.047386 5.269494 13 H 0.000191 0.001577 -0.040288 -0.000486 0.002134 0.397885 14 C 0.000842 0.000192 -0.079776 0.000964 0.001737 0.545288 15 H -0.000009 0.000000 0.002631 -0.000062 0.000057 -0.051328 16 H 0.000054 0.000004 -0.001871 0.000058 0.002201 -0.054735 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000063 -0.000035 0.000001 -0.000002 5 H 0.000002 0.000000 0.000000 0.000000 6 C -0.000070 0.000823 -0.000068 0.000055 7 H 0.000191 0.000842 -0.000009 0.000054 8 H 0.001577 0.000192 0.000000 0.000004 9 C -0.040288 -0.079776 0.002631 -0.001871 10 H -0.000486 0.000964 -0.000062 0.000058 11 H 0.002134 0.001737 0.000057 0.002201 12 C 0.397885 0.545288 -0.051328 -0.054735 13 H 0.460062 -0.040748 -0.002132 0.002314 14 C -0.040748 5.194367 0.396082 0.399774 15 H -0.002132 0.396082 0.466465 -0.021613 16 H 0.002314 0.399774 -0.021613 0.468200 Mulliken charges: 1 1 C -0.419508 2 H 0.205563 3 H 0.209976 4 C -0.207061 5 H 0.219624 6 C -0.452674 7 H 0.225730 8 H 0.218349 9 C -0.452674 10 H 0.218349 11 H 0.225730 12 C -0.207061 13 H 0.219624 14 C -0.419508 15 H 0.209976 16 H 0.205563 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003969 4 C 0.012563 6 C -0.008595 9 C -0.008595 12 C 0.012563 14 C -0.003969 Electronic spatial extent (au): = 894.9563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2021 Z= 0.0000 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1936 YY= -37.1324 ZZ= -40.7031 XY= 0.0000 XZ= 1.8688 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1839 YY= 1.8773 ZZ= -1.6934 XY= 0.0000 XZ= 1.8688 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0825 ZZZ= 0.0000 XYY= 0.0000 XXY= 4.8092 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.7240 YYZ= 0.0000 XYZ= -5.0254 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.3248 YYYY= -120.6280 ZZZZ= -94.9161 XXXY= 0.0000 XXXZ= 41.5650 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.2332 ZZZY= 0.0000 XXYY= -185.2605 XXZZ= -198.7050 YYZZ= -33.6393 XXYZ= 0.0000 YYXZ= -1.9418 ZZXY= 0.0000 N-N= 2.132979189306D+02 E-N=-9.647767099946D+02 KE= 2.312831321658D+02 1|1| IMPERIAL COLLEGE-CHWS-103|FOpt|RHF|3-21G|C6H10|PB1611|04-Feb-2014 |0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-3.92 1643039,-0.5012691645,-1.1521500527|H,-3.2872726938,-0.7409846662,-1.9 857197851|H,-4.9788914905,-0.5782827366,-1.3208372289|C,-3.4288135005, -0.1305090519,0.0105030554|H,-4.0961214102,0.1012565426,0.8234997054|C ,-1.9572581489,-0.0181645171,0.3245350677|H,-1.3682070033,-0.182870903 2,-0.5699726365|H,-1.7366322807,0.9830406576,0.68540904|C,-1.529860271 2,-1.0450170957,1.4073743069|H,-2.1480721413,-0.9008194517,2.289609379 7|H,-1.7141649095,-2.0463421845,1.0363846239|C,-0.0757133908,-0.882520 612,1.7758363754|H,0.1851084596,0.0567567053,2.2337760805|C,0.85857298 6,-1.7835505101,1.5582120305|H,1.8835331976,-1.6135179321,1.8278529562 |H,0.6363808366,-2.7312763199,1.1030481115||Version=EM64W-G09RevD.01|S tate=1-A|HF=-231.6926024|RMSD=2.500e-009|RMSF=1.824e-005|Dipole=-0.018 2068,0.0524517,0.056926|Quadrupole=0.8146591,-0.4990666,-0.3155925,0.0 733601,-0.2534439,1.7693449|PG=C01 [X(C6H10)]||@ GARLIC THEN HAVE POWER TO SAVE FROM DEATH BEAR WITH IT THOUGH IT MAKETH UNSAVORY BREATH, AND SCORN NOT GARLIC LIKE SOME THAT THINK IT ONLY MAKETH MEN WINK AND DRINK AND STINK. -- SIR JOHN HARRINGTON, "THE ENGLISHMAN'S DOCTOR", 1609 Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 04 18:42:20 2014.