Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5388. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\1 hexadiene opt 3.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- 1 hexadiene opt 3 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -6.94421 1.74873 -2.35277 H -7.26907 0.76838 -2.63257 H -7.66148 2.53011 -2.21182 C -5.62431 2.00073 -2.17691 C -4.59198 0.87612 -2.37977 C -3.2615 1.48185 -2.86406 C -2.22917 0.35725 -3.06692 C -1.25964 0.4885 -4.00465 H -5.29945 2.98107 -1.89711 H -1.21141 1.37351 -4.6041 H -0.54236 -0.29288 -4.1456 H -2.27739 -0.52777 -2.46748 H -3.41874 1.99309 -3.79078 H -2.89711 2.17285 -2.13287 H -4.95637 0.18512 -3.11096 H -4.43474 0.36488 -1.45305 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) 1.54 estimate D2E/DX2 ! ! R5 R(4,9) 1.07 estimate D2E/DX2 ! ! R6 R(5,6) 1.54 estimate D2E/DX2 ! ! R7 R(5,15) 1.07 estimate D2E/DX2 ! ! R8 R(5,16) 1.07 estimate D2E/DX2 ! ! R9 R(6,7) 1.54 estimate D2E/DX2 ! ! R10 R(6,13) 1.07 estimate D2E/DX2 ! ! R11 R(6,14) 1.07 estimate D2E/DX2 ! ! R12 R(7,8) 1.3552 estimate D2E/DX2 ! ! R13 R(7,12) 1.07 estimate D2E/DX2 ! ! R14 R(8,10) 1.07 estimate D2E/DX2 ! ! R15 R(8,11) 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(1,4,9) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,9) 120.0 estimate D2E/DX2 ! ! A7 A(4,5,6) 109.4712 estimate D2E/DX2 ! ! A8 A(4,5,15) 109.4712 estimate D2E/DX2 ! ! A9 A(4,5,16) 109.4712 estimate D2E/DX2 ! ! A10 A(6,5,15) 109.4712 estimate D2E/DX2 ! ! A11 A(6,5,16) 109.4712 estimate D2E/DX2 ! ! A12 A(15,5,16) 109.4712 estimate D2E/DX2 ! ! A13 A(5,6,7) 109.4712 estimate D2E/DX2 ! ! A14 A(5,6,13) 109.4712 estimate D2E/DX2 ! ! A15 A(5,6,14) 109.4712 estimate D2E/DX2 ! ! A16 A(7,6,13) 109.4712 estimate D2E/DX2 ! ! A17 A(7,6,14) 109.4712 estimate D2E/DX2 ! ! A18 A(13,6,14) 109.4712 estimate D2E/DX2 ! ! A19 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A20 A(6,7,12) 120.0 estimate D2E/DX2 ! ! A21 A(8,7,12) 120.0 estimate D2E/DX2 ! ! A22 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A23 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A24 A(10,8,11) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -0.0001 estimate D2E/DX2 ! ! D2 D(2,1,4,9) 179.9999 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,9) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,5,6) 150.0 estimate D2E/DX2 ! ! D6 D(1,4,5,15) 30.0 estimate D2E/DX2 ! ! D7 D(1,4,5,16) -90.0 estimate D2E/DX2 ! ! D8 D(9,4,5,6) -30.0 estimate D2E/DX2 ! ! D9 D(9,4,5,15) -150.0 estimate D2E/DX2 ! ! D10 D(9,4,5,16) 90.0 estimate D2E/DX2 ! ! D11 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D12 D(4,5,6,13) -60.0 estimate D2E/DX2 ! ! D13 D(4,5,6,14) 60.0 estimate D2E/DX2 ! ! D14 D(15,5,6,7) -60.0 estimate D2E/DX2 ! ! D15 D(15,5,6,13) 60.0 estimate D2E/DX2 ! ! D16 D(15,5,6,14) -180.0 estimate D2E/DX2 ! ! D17 D(16,5,6,7) 60.0 estimate D2E/DX2 ! ! D18 D(16,5,6,13) 180.0 estimate D2E/DX2 ! ! D19 D(16,5,6,14) -60.0 estimate D2E/DX2 ! ! D20 D(5,6,7,8) 150.0 estimate D2E/DX2 ! ! D21 D(5,6,7,12) -30.0 estimate D2E/DX2 ! ! D22 D(13,6,7,8) 30.0 estimate D2E/DX2 ! ! D23 D(13,6,7,12) -150.0 estimate D2E/DX2 ! ! D24 D(14,6,7,8) -90.0 estimate D2E/DX2 ! ! D25 D(14,6,7,12) 90.0 estimate D2E/DX2 ! ! D26 D(6,7,8,10) -0.0002 estimate D2E/DX2 ! ! D27 D(6,7,8,11) 179.9999 estimate D2E/DX2 ! ! D28 D(12,7,8,10) 179.9998 estimate D2E/DX2 ! ! D29 D(12,7,8,11) -0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.944211 1.748729 -2.352770 2 1 0 -7.269070 0.768383 -2.632570 3 1 0 -7.661482 2.530111 -2.211821 4 6 0 -5.624311 2.000728 -2.176912 5 6 0 -4.591977 0.876123 -2.379774 6 6 0 -3.261502 1.481850 -2.864057 7 6 0 -2.229169 0.357245 -3.066919 8 6 0 -1.259636 0.488498 -4.004654 9 1 0 -5.299452 2.981074 -1.897113 10 1 0 -1.211412 1.373509 -4.604095 11 1 0 -0.542365 -0.292882 -4.145602 12 1 0 -2.277395 -0.527767 -2.467479 13 1 0 -3.418739 1.993089 -3.790778 14 1 0 -2.897114 2.172854 -2.132870 15 1 0 -4.956365 0.185119 -3.110961 16 1 0 -4.434740 0.364884 -1.453053 --------------------------------------------------------------------- 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 C 2.509019 2.691159 3.490808 1.540000 0.000000 6 C 3.727598 4.077159 4.569911 2.514809 1.540000 7 C 4.967682 5.075263 5.912914 3.875582 2.514809 8 C 6.052379 6.170433 6.954571 4.967682 3.727598 9 H 2.105120 3.052261 2.425200 1.070000 2.272510 10 H 6.170433 6.399087 6.975966 5.075263 4.077158 11 H 6.954572 6.975967 7.898774 5.912915 4.569911 12 H 5.193724 5.159853 6.197126 4.204707 2.708485 13 H 3.815302 4.203142 4.558767 2.732978 2.148263 14 H 4.075197 4.619116 4.778395 2.732978 2.148263 15 H 2.640315 2.432624 3.691218 2.148263 1.070000 16 H 3.003658 3.096368 3.959267 2.148263 1.070000 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 C 2.509019 1.355200 0.000000 9 H 2.708485 4.204707 5.193724 0.000000 10 H 2.691159 2.105120 1.070000 5.159853 0.000000 11 H 3.490808 2.105120 1.070000 6.197126 1.853294 12 H 2.272510 1.070000 2.105120 4.665845 3.052261 13 H 1.070000 2.148263 2.640315 2.845902 2.432624 14 H 1.070000 2.148263 3.003658 2.545589 3.096369 15 H 2.148263 2.732978 3.815302 3.067328 4.203141 16 H 2.148263 2.732978 4.075197 2.790944 4.619116 11 12 13 14 15 11 H 0.000000 12 H 2.425200 0.000000 13 H 3.691219 3.067328 0.000000 14 H 3.959266 2.790944 1.747303 0.000000 15 H 4.558768 2.845902 2.468846 3.024610 0.000000 16 H 4.778395 2.545589 3.024610 2.468846 1.747303 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 1.087424 -0.846033 3 1 0 3.922865 -0.456931 -0.382708 4 6 0 1.903335 -0.363798 0.204111 5 6 0 0.609191 0.470942 0.204111 6 6 0 -0.609191 -0.470942 0.204111 7 6 0 -1.903335 0.363799 0.204111 8 6 0 -3.023687 -0.123051 -0.382708 9 1 0 1.917937 -1.328173 0.667435 10 1 0 -3.009084 -1.087424 -0.846033 11 1 0 -3.922865 0.456930 -0.382706 12 1 0 -1.917937 1.328173 0.667434 13 1 0 -0.582871 -1.088146 -0.669540 14 1 0 -0.582871 -1.088145 1.077763 15 1 0 0.582871 1.088146 -0.669541 16 1 0 0.582871 1.088146 1.077762 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0999502 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 211.0228523376 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.680423485 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 -0.085221 0.002988 2 H 0.400240 0.462601 -0.018942 -0.054058 -0.001515 0.000022 3 H 0.393695 -0.018942 0.465166 -0.051098 0.002660 -0.000073 4 C 0.540279 -0.054058 -0.051098 5.279350 0.277474 -0.079922 5 C -0.085221 -0.001515 0.002660 0.277474 5.451894 0.235495 6 C 0.002988 0.000022 -0.000073 -0.079922 0.235495 5.451894 7 C -0.000070 0.000000 0.000000 0.004623 -0.079922 0.277474 8 C 0.000000 0.000000 0.000000 -0.000070 0.002988 -0.085221 9 H -0.038747 0.001977 -0.001298 0.398170 -0.032732 -0.002079 10 H 0.000000 0.000000 0.000000 0.000000 0.000022 -0.001515 11 H 0.000000 0.000000 0.000000 0.000000 -0.000073 0.002660 12 H -0.000001 0.000000 0.000000 0.000011 -0.002079 -0.032732 13 H 0.000156 0.000007 -0.000003 0.000213 -0.043420 0.390348 14 H 0.000064 0.000001 0.000001 -0.000954 -0.047788 0.385055 15 H -0.000123 0.001594 0.000062 -0.044267 0.390349 -0.043420 16 H -0.001315 0.000265 -0.000060 -0.046700 0.385055 -0.047788 7 8 9 10 11 12 1 C -0.000070 0.000000 -0.038747 0.000000 0.000000 -0.000001 2 H 0.000000 0.000000 0.001977 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 -0.001298 0.000000 0.000000 0.000000 4 C 0.004623 -0.000070 0.398170 0.000000 0.000000 0.000011 5 C -0.079922 0.002988 -0.032732 0.000022 -0.000073 -0.002079 6 C 0.277474 -0.085221 -0.002079 -0.001515 0.002660 -0.032732 7 C 5.279350 0.540279 0.000011 -0.054058 -0.051098 0.398170 8 C 0.540279 5.213507 -0.000001 0.400240 0.393695 -0.038747 9 H 0.000011 -0.000001 0.446715 0.000000 0.000000 0.000002 10 H -0.054058 0.400240 0.000000 0.462601 -0.018942 0.001977 11 H -0.051098 0.393695 0.000000 -0.018942 0.465166 -0.001298 12 H 0.398170 -0.038747 0.000002 0.001977 -0.001298 0.446715 13 H -0.044267 -0.000123 0.000480 0.001594 0.000062 0.001708 14 H -0.046700 -0.001315 0.001798 0.000265 -0.000060 0.001077 15 H 0.000213 0.000156 0.001708 0.000007 -0.000003 0.000480 16 H -0.000954 0.000064 0.001077 0.000001 0.000001 0.001798 13 14 15 16 1 C 0.000156 0.000064 -0.000123 -0.001315 2 H 0.000007 0.000001 0.001594 0.000265 3 H -0.000003 0.000001 0.000062 -0.000060 4 C 0.000213 -0.000954 -0.044267 -0.046700 5 C -0.043420 -0.047788 0.390349 0.385055 6 C 0.390348 0.385055 -0.043420 -0.047788 7 C -0.044267 -0.046700 0.000213 -0.000954 8 C -0.000123 -0.001315 0.000156 0.000064 9 H 0.000480 0.001798 0.001708 0.001077 10 H 0.001594 0.000265 0.000007 0.000001 11 H 0.000062 -0.000060 -0.000003 0.000001 12 H 0.001708 0.001077 0.000480 0.001798 13 H 0.482023 -0.022764 -0.001327 0.003161 14 H -0.022764 0.500974 0.003161 -0.001736 15 H -0.001327 0.003161 0.482023 -0.022764 16 H 0.003161 -0.001736 -0.022764 0.500974 Mulliken charges: 1 1 C -0.425453 2 H 0.207809 3 H 0.209889 4 C -0.223050 5 C -0.453186 6 C -0.453186 7 C -0.223050 8 C -0.425453 9 H 0.222919 10 H 0.207809 11 H 0.209889 12 H 0.222919 13 H 0.232151 14 H 0.228921 15 H 0.232151 16 H 0.228921 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007755 4 C -0.000132 5 C 0.007886 6 C 0.007886 7 C -0.000132 8 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= -6.0354 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1076.4796 YYYY= -105.2096 ZZZZ= -82.5186 XXXY= -23.1748 XXXZ= -0.0001 YYYX= -0.7669 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= 2.110228523376D+02 E-N=-9.601092195354D+02 KE= 2.311245366423D+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 0.050654928 0.018176087 0.008207556 2 1 -0.005123821 -0.000289158 -0.001075348 3 1 -0.005452382 -0.001958932 -0.000574338 4 6 -0.049770397 -0.033515950 -0.010862886 5 6 -0.003522042 0.037054624 0.000230825 6 6 0.005301123 -0.036441537 0.005423828 7 6 0.032686420 0.027628393 -0.043435965 8 6 -0.035859820 -0.013077307 0.038816402 9 1 0.004581569 0.001152412 0.001771642 10 1 0.003583603 -0.000241628 -0.003820061 11 1 0.004034769 0.001470362 -0.003931200 12 1 -0.002690445 -0.000500666 0.004238928 13 1 0.000309950 0.005724702 -0.007158500 14 1 0.003255056 0.007894863 0.007342862 15 1 -0.003958462 -0.006982058 -0.004437753 16 1 0.001969951 -0.006094209 0.009264008 ------------------------------------------------------------------- Cartesian Forces: Max 0.050654928 RMS 0.018669689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042847566 RMS 0.009129284 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=-1.52241006D-02 EMin= 2.36824046D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04859759 RMS(Int)= 0.00198802 Iteration 2 RMS(Cart)= 0.00257174 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 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R5 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R6 2.91018 0.00700 0.00000 0.02331 0.02331 2.93349 R7 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R8 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R9 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R10 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R11 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R12 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R13 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R14 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 R15 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 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 0.01575 0.00000 0.06694 0.06694 2.16133 A5 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A6 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A7 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A8 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A9 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A10 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A11 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90136 A12 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A13 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A14 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A15 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90136 A16 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A17 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A18 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A19 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A20 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A21 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A22 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A23 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A24 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 D1 0.00000 -0.00054 0.00000 -0.01344 -0.01347 -0.01348 D2 3.14159 -0.00043 0.00000 -0.00948 -0.00945 3.13214 D3 -3.14159 -0.00038 0.00000 -0.00979 -0.00982 3.13177 D4 0.00000 -0.00027 0.00000 -0.00583 -0.00580 -0.00580 D5 2.61799 -0.00065 0.00000 -0.04340 -0.04351 2.57448 D6 0.52360 -0.00247 0.00000 -0.06065 -0.06055 0.46305 D7 -1.57080 0.00090 0.00000 -0.02532 -0.02536 -1.59616 D8 -0.52360 -0.00076 0.00000 -0.04737 -0.04744 -0.57104 D9 -2.61799 -0.00257 0.00000 -0.06461 -0.06448 -2.68247 D10 1.57080 0.00079 0.00000 -0.02928 -0.02929 1.54151 D11 3.14159 0.00047 0.00000 0.00706 0.00700 -3.13459 D12 -1.04720 0.00136 0.00000 0.01852 0.01852 -1.02867 D13 1.04720 -0.00108 0.00000 -0.01203 -0.01207 1.03513 D14 -1.04720 0.00136 0.00000 0.01852 0.01852 -1.02867 D15 1.04720 0.00226 0.00000 0.02998 0.03004 1.07724 D16 3.14159 -0.00018 0.00000 -0.00057 -0.00055 3.14105 D17 1.04720 -0.00108 0.00000 -0.01203 -0.01207 1.03513 D18 3.14159 -0.00018 0.00000 -0.00057 -0.00055 3.14105 D19 -1.04720 -0.00262 0.00000 -0.03112 -0.03114 -1.07833 D20 2.61799 -0.00065 0.00000 -0.04340 -0.04351 2.57448 D21 -0.52360 -0.00076 0.00000 -0.04737 -0.04744 -0.57104 D22 0.52360 -0.00247 0.00000 -0.06065 -0.06055 0.46305 D23 -2.61799 -0.00257 0.00000 -0.06461 -0.06448 -2.68247 D24 -1.57080 0.00090 0.00000 -0.02532 -0.02536 -1.59616 D25 1.57080 0.00079 0.00000 -0.02928 -0.02929 1.54151 D26 0.00000 -0.00054 0.00000 -0.01344 -0.01347 -0.01348 D27 3.14159 -0.00038 0.00000 -0.00979 -0.00982 3.13177 D28 3.14159 -0.00043 0.00000 -0.00948 -0.00945 3.13214 D29 0.00000 -0.00027 0.00000 -0.00583 -0.00580 -0.00580 Item Value Threshold Converged? Maximum Force 0.042848 0.000450 NO RMS Force 0.009129 0.000300 NO Maximum Displacement 0.133480 0.001800 NO RMS Displacement 0.048375 0.001200 NO Predicted change in Energy=-8.187804D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.949564 1.764006 -2.357721 2 1 0 -7.318724 0.815276 -2.696368 3 1 0 -7.663939 2.546102 -2.186892 4 6 0 -5.664217 1.958261 -2.163914 5 6 0 -4.602187 0.885706 -2.376569 6 6 0 -3.250709 1.472468 -2.865405 7 6 0 -2.191621 0.398900 -3.087412 8 6 0 -1.257104 0.472249 -4.008667 9 1 0 -5.320435 2.920393 -1.832952 10 1 0 -1.203870 1.312103 -4.674145 11 1 0 -0.525242 -0.303820 -4.123916 12 1 0 -2.227530 -0.457132 -2.439847 13 1 0 -3.408952 1.998762 -3.797606 14 1 0 -2.887140 2.181190 -2.128202 15 1 0 -4.967928 0.178835 -3.109775 16 1 0 -4.439780 0.358248 -1.442038 --------------------------------------------------------------------- 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 C 2.506381 2.736203 3.488154 1.524304 0.000000 6 C 3.744899 4.124224 4.592350 2.559903 1.552335 7 C 5.003398 5.158825 5.947073 3.917062 2.559904 8 C 6.066165 6.211524 6.976193 5.003398 3.744899 9 H 2.065592 3.028227 2.399454 1.073974 2.225163 10 H 6.211524 6.445919 7.031477 5.158824 4.124224 11 H 6.976193 7.031477 7.926861 5.947073 4.592350 12 H 5.218985 5.254054 6.215943 4.209641 2.728775 13 H 3.829401 4.230801 4.582455 2.785105 2.163804 14 H 4.090233 4.671988 4.791077 2.786239 2.163643 15 H 2.646741 2.470264 3.704611 2.132095 1.082139 16 H 3.018881 3.173410 3.966952 2.140184 1.085328 6 7 8 9 10 6 C 0.000000 7 C 1.524304 0.000000 8 C 2.506381 1.314311 0.000000 9 H 2.728775 4.209641 5.218985 0.000000 10 H 2.736203 2.080220 1.072870 5.254054 0.000000 11 H 3.488154 2.084460 1.072934 6.215943 1.836980 12 H 2.225163 1.073974 2.065592 4.619747 3.028227 13 H 1.082139 2.132095 2.646741 2.891892 2.470264 14 H 1.085328 2.140184 3.018881 2.560180 3.173410 15 H 2.163804 2.785105 3.829401 3.044779 4.230801 16 H 2.163643 2.786239 4.090233 2.737326 4.671988 11 12 13 14 15 11 H 0.000000 12 H 2.399454 0.000000 13 H 3.704611 3.044779 0.000000 14 H 3.966952 2.737325 1.758544 0.000000 15 H 4.582455 2.891892 2.493121 3.050015 0.000000 16 H 4.791077 2.560180 3.050015 2.490910 1.758544 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 3.934434 -0.478552 -0.356471 4 6 0 1.932579 -0.317780 0.201834 5 6 0 0.623218 0.462639 0.206762 6 6 0 -0.623218 -0.462639 0.206762 7 6 0 -1.932579 0.317780 0.201834 8 6 0 -3.031428 -0.100163 -0.385759 9 1 0 1.936043 -1.259862 0.717479 10 1 0 -3.052853 -1.033227 -0.914893 11 1 0 -3.934434 0.478552 -0.356471 12 1 0 -1.936043 1.259862 0.717479 13 1 0 -0.595454 -1.095147 -0.670841 14 1 0 -0.591910 -1.095810 1.087700 15 1 0 0.595454 1.095147 -0.670841 16 1 0 0.591910 1.095811 1.087699 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6799340 1.2947869 1.2732417 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 211.3483114623 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: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\1 hexadiene opt 3.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721981. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688587660 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 0.001092174 0.001131385 -0.000701514 2 1 -0.003225861 -0.000026545 -0.000544077 3 1 -0.001644403 -0.001418032 -0.000241240 4 6 0.005217779 -0.003669598 -0.001499262 5 6 -0.000353228 0.006964120 -0.001438303 6 6 -0.000096760 -0.007119194 0.000008048 7 6 -0.005362533 0.003619702 0.001039208 8 6 -0.001225435 -0.001177323 0.000277982 9 1 0.002146643 0.000821237 0.001922155 10 1 0.002341029 -0.000278385 -0.002268255 11 1 0.001127531 0.001239906 -0.001401565 12 1 -0.000624631 -0.000296710 0.002915309 13 1 -0.000253167 0.003167317 0.000225499 14 1 -0.000470317 0.001114900 0.000610529 15 1 0.000530347 -0.003071799 0.000655479 16 1 0.000800832 -0.001000980 0.000440007 ------------------------------------------------------------------- Cartesian Forces: Max 0.007119194 RMS 0.002354370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004871718 RMS 0.001852890 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=-2.57020159D-03 EMin= 2.34630965D-03 Quartic linear search produced a step of 0.05576. Iteration 1 RMS(Cart)= 0.12253951 RMS(Int)= 0.00755740 Iteration 2 RMS(Cart)= 0.00997613 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 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R5 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R6 2.93349 -0.00431 0.00130 -0.01501 -0.01371 2.91978 R7 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R8 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R9 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R10 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R11 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R12 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R13 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R14 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 R15 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 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 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A5 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A6 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A7 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702 A8 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 A9 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A10 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A11 1.90136 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A12 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832 A13 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702 A14 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A15 1.90136 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A16 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 A17 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A18 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832 A19 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A20 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A21 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A22 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A23 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A24 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 D1 -0.01348 -0.00028 -0.00075 -0.01349 -0.01431 -0.02778 D2 3.13214 -0.00005 -0.00053 0.00230 0.00184 3.13398 D3 3.13177 -0.00043 -0.00055 -0.01881 -0.01942 3.11235 D4 -0.00580 -0.00019 -0.00032 -0.00301 -0.00328 -0.00907 D5 2.57448 -0.00054 -0.00243 -0.14343 -0.14591 2.42857 D6 0.46305 -0.00058 -0.00338 -0.15420 -0.15760 0.30544 D7 -1.59616 -0.00095 -0.00141 -0.15221 -0.15368 -1.74984 D8 -0.57104 -0.00076 -0.00265 -0.15880 -0.16141 -0.73244 D9 -2.68247 -0.00080 -0.00360 -0.16956 -0.17310 -2.85557 D10 1.54151 -0.00117 -0.00163 -0.16758 -0.16918 1.37233 D11 -3.13459 -0.00093 0.00039 -0.02756 -0.02715 3.12144 D12 -1.02867 0.00017 0.00103 -0.00574 -0.00470 -1.03338 D13 1.03513 -0.00070 -0.00067 -0.02214 -0.02281 1.01232 D14 -1.02867 0.00017 0.00103 -0.00574 -0.00470 -1.03338 D15 1.07724 0.00127 0.00168 0.01608 0.01775 1.09499 D16 3.14105 0.00040 -0.00003 -0.00032 -0.00036 3.14069 D17 1.03513 -0.00070 -0.00067 -0.02214 -0.02281 1.01232 D18 3.14105 0.00040 -0.00003 -0.00032 -0.00036 3.14069 D19 -1.07833 -0.00046 -0.00174 -0.01672 -0.01847 -1.09680 D20 2.57448 -0.00054 -0.00243 -0.14343 -0.14591 2.42857 D21 -0.57104 -0.00076 -0.00265 -0.15880 -0.16141 -0.73244 D22 0.46305 -0.00058 -0.00338 -0.15420 -0.15760 0.30544 D23 -2.68247 -0.00080 -0.00360 -0.16956 -0.17310 -2.85557 D24 -1.59616 -0.00095 -0.00141 -0.15221 -0.15368 -1.74984 D25 1.54151 -0.00117 -0.00163 -0.16758 -0.16918 1.37233 D26 -0.01348 -0.00028 -0.00075 -0.01349 -0.01431 -0.02778 D27 3.13177 -0.00043 -0.00055 -0.01881 -0.01942 3.11235 D28 3.13214 -0.00005 -0.00053 0.00231 0.00184 3.13398 D29 -0.00580 -0.00019 -0.00032 -0.00301 -0.00327 -0.00907 Item Value Threshold Converged? Maximum Force 0.004872 0.000450 NO RMS Force 0.001853 0.000300 NO Maximum Displacement 0.459689 0.001800 NO RMS Displacement 0.122972 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 -6.916713 1.782818 -2.443385 2 1 0 -7.285888 0.903545 -2.939625 3 1 0 -7.639431 2.546501 -2.228351 4 6 0 -5.650281 1.916478 -2.115676 5 6 0 -4.582444 0.870178 -2.353088 6 6 0 -3.254583 1.493464 -2.838453 7 6 0 -2.178311 0.450071 -3.049056 8 6 0 -1.331474 0.439130 -4.054966 9 1 0 -5.318195 2.816363 -1.625367 10 1 0 -1.363240 1.180228 -4.833059 11 1 0 -0.568844 -0.310799 -4.143145 12 1 0 -2.118161 -0.314638 -2.292698 13 1 0 -3.429446 2.032721 -3.763759 14 1 0 -2.914436 2.213366 -2.096946 15 1 0 -4.929826 0.150944 -3.087658 16 1 0 -4.397666 0.331179 -1.426196 --------------------------------------------------------------------- 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 1.314955 2.092878 2.089579 0.000000 5 C 2.507962 2.766541 3.488665 1.513732 0.000000 6 C 3.694726 4.075495 4.550604 2.537856 1.545082 7 C 4.959385 5.128836 5.906979 3.882798 2.537856 8 C 5.966371 6.075748 6.896945 4.959385 3.694726 9 H 2.071866 3.042690 2.413411 1.077254 2.204210 10 H 6.075748 6.224099 6.931217 5.128836 4.075495 11 H 6.896945 6.931217 7.862811 5.906979 4.550604 12 H 5.239096 5.348635 6.218897 4.181518 2.734983 13 H 3.737228 4.101998 4.510590 2.767996 2.161227 14 H 4.040249 4.640618 4.738546 2.751970 2.156852 15 H 2.650626 2.477771 3.717399 2.140307 1.085157 16 H 3.080183 3.310574 4.007511 2.134854 1.088022 6 7 8 9 10 6 C 0.000000 7 C 1.513732 0.000000 8 C 2.507962 1.314955 0.000000 9 H 2.734982 4.181518 5.239096 0.000000 10 H 2.766541 2.092878 1.075018 5.348634 0.000000 11 H 3.488665 2.089579 1.073207 6.218897 1.824885 12 H 2.204210 1.077254 2.071866 4.526446 3.042690 13 H 1.085157 2.140307 2.650626 2.958748 2.477771 14 H 1.088022 2.134854 3.080183 2.522706 3.310574 15 H 2.161227 2.767996 3.737228 3.064895 4.101998 16 H 2.156852 2.751971 4.040249 2.657665 4.640618 11 12 13 14 15 11 H 0.000000 12 H 2.413411 0.000000 13 H 3.717399 3.064895 0.000000 14 H 4.007511 2.657665 1.753891 0.000000 15 H 4.510590 2.958748 2.499868 3.049081 0.000000 16 H 4.738546 2.522707 3.049081 2.488474 1.753891 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 0.915650 -1.127401 3 1 0 3.903110 -0.470828 -0.389031 4 6 0 1.923601 -0.262277 0.246886 5 6 0 0.604803 0.480659 0.232758 6 6 0 -0.604803 -0.480659 0.232759 7 6 0 -1.923601 0.262278 0.246886 8 6 0 -2.982212 -0.076210 -0.455878 9 1 0 1.969623 -1.114793 0.903829 10 1 0 -2.974296 -0.915651 -1.127400 11 1 0 -3.903110 0.470828 -0.389031 12 1 0 -1.969623 1.114793 0.903829 13 1 0 -0.553229 -1.120836 -0.641930 14 1 0 -0.544482 -1.118778 1.111938 15 1 0 0.553229 1.120836 -0.641930 16 1 0 0.544482 1.118779 1.111938 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4937516 1.3154422 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 212.0453773602 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: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\1 hexadiene opt 3.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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 -0.001220593 0.000237407 -0.001331683 2 1 0.000103864 0.000191247 0.000254000 3 1 -0.000081296 0.000215984 -0.000368253 4 6 0.002280384 -0.001131733 0.001191808 5 6 -0.001740090 -0.000061481 -0.001285765 6 6 0.000697748 -0.000297736 -0.002027164 7 6 -0.001268251 0.001480546 0.002025079 8 6 0.000263205 -0.000567339 -0.001711255 9 1 -0.000296911 -0.000468446 0.000834849 10 1 0.000070283 -0.000131237 0.000299521 11 1 -0.000128552 -0.000288304 -0.000298709 12 1 0.000688160 0.000603275 0.000408701 13 1 0.000577095 0.000475051 0.000854629 14 1 -0.000204943 -0.000449059 0.000141136 15 1 0.000039110 -0.000262692 0.001103888 16 1 0.000220787 0.000454516 -0.000090783 ------------------------------------------------------------------- Cartesian Forces: Max 0.002280384 RMS 0.000884210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001448642 RMS 0.000506107 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=-1.35698287D-03 EMin= 1.28323364D-03 Quartic linear search produced a step of 0.82904. Iteration 1 RMS(Cart)= 0.15709826 RMS(Int)= 0.03593929 Iteration 2 RMS(Cart)= 0.06572721 RMS(Int)= 0.00202380 Iteration 3 RMS(Cart)= 0.00318545 RMS(Int)= 0.00004478 Iteration 4 RMS(Cart)= 0.00000605 RMS(Int)= 0.00004469 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004469 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 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R5 2.03571 -0.00010 0.00514 -0.00277 0.00237 2.03809 R6 2.91978 0.00103 -0.01136 0.01167 0.00031 2.92009 R7 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R8 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R9 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R10 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R11 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R12 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R13 2.03571 -0.00010 0.00514 -0.00277 0.00237 2.03809 R14 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 R15 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 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 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A5 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A6 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A7 1.95702 -0.00047 -0.00704 0.00200 -0.00506 1.95197 A8 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 A9 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A10 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A11 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A12 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863 A13 1.95702 -0.00047 -0.00704 0.00200 -0.00506 1.95197 A14 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A15 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A16 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 A17 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A18 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863 A19 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A20 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A21 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A22 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 A23 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A24 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 D1 -0.02778 0.00027 -0.01186 0.03031 0.01844 -0.00935 D2 3.13398 -0.00005 0.00153 -0.01303 -0.01150 3.12248 D3 3.11235 0.00051 -0.01610 0.04587 0.02976 -3.14108 D4 -0.00907 0.00019 -0.00272 0.00253 -0.00018 -0.00925 D5 2.42857 -0.00088 -0.12096 -0.16630 -0.28726 2.14131 D6 0.30544 -0.00091 -0.13066 -0.16492 -0.29559 0.00986 D7 -1.74984 -0.00080 -0.12741 -0.16293 -0.29035 -2.04018 D8 -0.73244 -0.00058 -0.13381 -0.12467 -0.25848 -0.99092 D9 -2.85557 -0.00060 -0.14351 -0.12330 -0.26680 -3.12238 D10 1.37233 -0.00050 -0.14025 -0.12131 -0.26156 1.11077 D11 3.12144 -0.00026 -0.02251 -0.00570 -0.02820 3.09325 D12 -1.03338 -0.00008 -0.00390 -0.00987 -0.01376 -1.04714 D13 1.01232 -0.00011 -0.01891 -0.00469 -0.02360 0.98872 D14 -1.03338 -0.00008 -0.00390 -0.00987 -0.01376 -1.04714 D15 1.09499 0.00011 0.01471 -0.01403 0.00068 1.09567 D16 3.14069 0.00007 -0.00030 -0.00886 -0.00916 3.13152 D17 1.01232 -0.00011 -0.01891 -0.00469 -0.02360 0.98872 D18 3.14069 0.00007 -0.00030 -0.00886 -0.00916 3.13152 D19 -1.09680 0.00003 -0.01531 -0.00368 -0.01900 -1.11581 D20 2.42857 -0.00088 -0.12096 -0.16630 -0.28726 2.14131 D21 -0.73244 -0.00058 -0.13381 -0.12467 -0.25848 -0.99092 D22 0.30544 -0.00091 -0.13066 -0.16492 -0.29559 0.00986 D23 -2.85557 -0.00060 -0.14351 -0.12330 -0.26680 -3.12238 D24 -1.74984 -0.00080 -0.12741 -0.16293 -0.29035 -2.04018 D25 1.37233 -0.00050 -0.14026 -0.12131 -0.26156 1.11077 D26 -0.02778 0.00027 -0.01186 0.03031 0.01844 -0.00935 D27 3.11235 0.00051 -0.01610 0.04587 0.02976 -3.14108 D28 3.13398 -0.00005 0.00153 -0.01304 -0.01150 3.12248 D29 -0.00907 0.00019 -0.00272 0.00253 -0.00018 -0.00925 Item Value Threshold Converged? Maximum Force 0.001449 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.721655 0.001800 NO RMS Displacement 0.217014 0.001200 NO Predicted change in Energy=-1.876776D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.836984 1.822458 -2.589011 2 1 0 -7.121188 1.088299 -3.321508 3 1 0 -7.583983 2.556795 -2.353333 4 6 0 -5.647888 1.829707 -2.024251 5 6 0 -4.547146 0.839678 -2.298832 6 6 0 -3.254727 1.536080 -2.780974 7 6 0 -2.133814 0.553003 -2.991447 8 6 0 -1.477056 0.376794 -4.118645 9 1 0 -5.401524 2.596793 -1.307266 10 1 0 -1.703578 0.934944 -5.009415 11 1 0 -0.684582 -0.341871 -4.209782 12 1 0 -1.882963 -0.042731 -2.128105 13 1 0 -3.459559 2.081395 -3.696873 14 1 0 -2.950853 2.268196 -2.034328 15 1 0 -4.864198 0.114509 -3.041666 16 1 0 -4.328898 0.287498 -1.385991 --------------------------------------------------------------------- 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 C 2.508669 2.780895 3.489103 1.505718 0.000000 6 C 3.598809 3.929657 4.468466 2.527066 1.545245 7 C 4.888075 5.026866 5.841807 3.861885 2.527066 8 C 5.758346 5.744379 6.720363 4.888075 3.598809 9 H 2.074370 3.047945 2.420534 1.078510 2.191032 10 H 5.744379 5.676535 6.653144 5.026866 3.929657 11 H 6.720363 6.653144 7.710409 5.841807 4.468466 12 H 5.313538 5.490214 6.269760 4.206123 2.811701 13 H 3.563903 3.812436 4.363711 2.765826 2.163151 14 H 3.950744 4.521138 4.653058 2.732467 2.158420 15 H 2.648372 2.473982 3.719650 2.142711 1.085447 16 H 3.177082 3.490615 4.084242 2.127326 1.088951 6 7 8 9 10 6 C 0.000000 7 C 1.505718 0.000000 8 C 2.508669 1.316418 0.000000 9 H 2.811701 4.206123 5.313539 0.000000 10 H 2.780895 2.098375 1.075320 5.490214 0.000000 11 H 3.489103 2.094138 1.073686 6.269760 1.818797 12 H 2.191032 1.078510 2.074370 4.474498 3.047945 13 H 1.085447 2.142711 2.648372 3.122032 2.473982 14 H 1.088951 2.127326 3.177083 2.577282 3.490615 15 H 2.163151 2.765826 3.563903 3.075484 3.812436 16 H 2.158420 2.732467 3.950744 2.547462 4.521138 11 12 13 14 15 11 H 0.000000 12 H 2.420534 0.000000 13 H 3.719650 3.075484 0.000000 14 H 4.084242 2.547462 1.748637 0.000000 15 H 4.363711 3.122031 2.504186 3.051883 0.000000 16 H 4.653058 2.577282 3.051883 2.498502 1.748637 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 0.495902 -0.474574 4 6 0 1.925567 -0.319525 -0.143979 5 6 0 0.573476 -0.285742 0.517756 6 6 0 -0.573476 -0.285743 -0.517756 7 6 0 -1.925567 -0.319525 0.143979 8 6 0 -2.879056 0.572069 -0.025945 9 1 0 2.085300 -1.152294 -0.810435 10 1 0 -2.758927 1.427466 -0.666397 11 1 0 -3.825883 0.495902 0.474574 12 1 0 -2.085300 -1.152294 0.810436 13 1 0 -0.483463 0.588343 -1.154990 14 1 0 -0.468412 -1.160227 -1.158110 15 1 0 0.483463 0.588344 1.154989 16 1 0 0.468412 -1.160226 1.158110 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3129435 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 212.9139753556 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: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\1 hexadiene opt 3.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.692267179 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 -0.000416776 0.000431391 -0.001588104 2 1 0.001147983 -0.000689619 0.000970533 3 1 0.000744787 0.000393288 0.000635162 4 6 -0.000930058 0.002261142 0.000638988 5 6 -0.001457170 -0.004935802 0.000339568 6 6 0.001086631 0.004808110 -0.001517296 7 6 0.001265152 -0.002145675 0.000426123 8 6 -0.000530718 -0.000757932 -0.001423314 9 1 -0.001194557 -0.000770274 0.000002701 10 1 -0.000435893 0.000935029 0.001292715 11 1 -0.000228036 -0.000215196 0.001007225 12 1 0.000935863 0.000681128 -0.000824954 13 1 0.000171817 -0.001201852 0.000351030 14 1 -0.000633849 -0.000850600 0.000039460 15 1 -0.000016153 0.001255500 0.000143723 16 1 0.000490977 0.000801361 -0.000493560 ------------------------------------------------------------------- Cartesian Forces: Max 0.004935802 RMS 0.001361087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002131318 RMS 0.000775747 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=-1.04501891D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28166 -0.28166 Iteration 1 RMS(Cart)= 0.10733559 RMS(Int)= 0.00574828 Iteration 2 RMS(Cart)= 0.00786826 RMS(Int)= 0.00004384 Iteration 3 RMS(Cart)= 0.00002587 RMS(Int)= 0.00004015 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004015 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 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R5 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R6 2.92009 0.00213 0.00009 0.00643 0.00651 2.92660 R7 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R8 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R9 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R10 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R11 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R12 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R13 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R14 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 R15 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 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 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18214 A5 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A6 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A7 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501 A8 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 A9 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91127 A10 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A11 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A12 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511 A13 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501 A14 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A15 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A16 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 A17 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91127 A18 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511 A19 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18214 A20 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A21 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A22 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A23 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A24 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609 D1 -0.00935 0.00057 0.00519 0.01740 0.02261 0.01327 D2 3.12248 0.00066 -0.00324 0.03698 0.03371 -3.12699 D3 -3.14108 -0.00002 0.00838 -0.01438 -0.00597 3.13614 D4 -0.00925 0.00007 -0.00005 0.00521 0.00513 -0.00412 D5 2.14131 -0.00030 -0.08091 -0.05859 -0.13948 2.00184 D6 0.00986 0.00018 -0.08325 -0.04489 -0.12813 -0.11827 D7 -2.04018 -0.00046 -0.08178 -0.05811 -0.13988 -2.18006 D8 -0.99092 -0.00038 -0.07280 -0.07731 -0.15012 -1.14104 D9 -3.12238 0.00010 -0.07515 -0.06361 -0.13877 3.02204 D10 1.11077 -0.00054 -0.07367 -0.07683 -0.15052 0.96024 D11 3.09325 0.00043 -0.00794 -0.00732 -0.01528 3.07797 D12 -1.04714 -0.00009 -0.00388 -0.02047 -0.02434 -1.07148 D13 0.98872 0.00023 -0.00665 -0.01288 -0.01954 0.96918 D14 -1.04714 -0.00009 -0.00388 -0.02047 -0.02434 -1.07148 D15 1.09567 -0.00060 0.00019 -0.03363 -0.03341 1.06225 D16 3.13152 -0.00028 -0.00258 -0.02604 -0.02861 3.10291 D17 0.98872 0.00023 -0.00665 -0.01288 -0.01954 0.96918 D18 3.13152 -0.00028 -0.00258 -0.02604 -0.02861 3.10291 D19 -1.11581 0.00003 -0.00535 -0.01844 -0.02380 -1.13961 D20 2.14131 -0.00030 -0.08091 -0.05859 -0.13948 2.00184 D21 -0.99092 -0.00038 -0.07280 -0.07731 -0.15012 -1.14104 D22 0.00986 0.00018 -0.08325 -0.04489 -0.12813 -0.11827 D23 -3.12238 0.00010 -0.07515 -0.06361 -0.13877 3.02204 D24 -2.04018 -0.00046 -0.08178 -0.05811 -0.13988 -2.18006 D25 1.11077 -0.00054 -0.07367 -0.07683 -0.15053 0.96024 D26 -0.00935 0.00057 0.00519 0.01740 0.02261 0.01327 D27 -3.14108 -0.00002 0.00838 -0.01438 -0.00597 3.13614 D28 3.12248 0.00066 -0.00324 0.03698 0.03372 -3.12699 D29 -0.00925 0.00007 -0.00005 0.00521 0.00513 -0.00412 Item Value Threshold Converged? Maximum Force 0.002131 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.326761 0.001800 NO RMS Displacement 0.106913 0.001200 NO Predicted change in Energy=-3.230844D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.784661 1.856471 -2.652008 2 1 0 -7.005653 1.196233 -3.470846 3 1 0 -7.550578 2.563777 -2.395978 4 6 0 -5.650635 1.788770 -1.988457 5 6 0 -4.532793 0.821363 -2.282294 6 6 0 -3.258278 1.558118 -2.763179 7 6 0 -2.113794 0.599892 -2.972339 8 6 0 -1.553653 0.334417 -4.132797 9 1 0 -5.474034 2.460845 -1.164710 10 1 0 -1.876493 0.807236 -5.042448 11 1 0 -0.735762 -0.354978 -4.223636 12 1 0 -1.750968 0.113718 -2.081597 13 1 0 -3.480542 2.089409 -3.681748 14 1 0 -2.979767 2.299377 -2.017055 15 1 0 -4.837894 0.108328 -3.039880 16 1 0 -4.293437 0.258574 -1.382455 --------------------------------------------------------------------- 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 C 2.505803 2.769155 3.486539 1.507246 0.000000 6 C 3.540728 3.830741 4.423802 2.525227 1.548692 7 C 4.847536 4.953223 5.809273 3.858848 2.525227 8 C 5.645604 5.559246 6.629457 4.847537 3.540728 9 H 2.072454 3.043577 2.416330 1.077696 2.196094 10 H 5.559246 5.378618 6.502651 4.953223 3.830741 11 H 6.629457 6.502651 7.635520 5.809274 4.423802 12 H 5.357297 5.541982 6.303737 4.245219 2.877428 13 H 3.468693 3.642615 4.294580 2.768921 2.161861 14 H 3.882853 4.420202 4.594105 2.719388 2.160270 15 H 2.645061 2.463421 3.715170 2.142411 1.084177 16 H 3.220440 3.549183 4.117057 2.133243 1.087995 6 7 8 9 10 6 C 0.000000 7 C 1.507246 0.000000 8 C 2.505803 1.315636 0.000000 9 H 2.877428 4.245219 5.357297 0.000000 10 H 2.769155 2.093956 1.074824 5.541982 0.000000 11 H 3.486539 2.092006 1.073527 6.303737 1.822762 12 H 2.196094 1.077696 2.072454 4.495654 3.043577 13 H 1.084177 2.142411 2.645061 3.232252 2.463421 14 H 1.087995 2.133243 3.220440 2.640820 3.549183 15 H 2.161861 2.768921 3.468693 3.074942 3.642616 16 H 2.160270 2.719388 3.882853 2.508230 4.420203 11 12 13 14 15 11 H 0.000000 12 H 2.416330 0.000000 13 H 3.715170 3.074942 0.000000 14 H 4.117057 2.508230 1.751018 0.000000 15 H 4.294580 3.232252 2.485775 3.049508 0.000000 16 H 4.594105 2.640820 3.049508 2.508649 1.751018 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 3.789021 0.527059 -0.467558 4 6 0 1.927620 -0.347072 -0.083408 5 6 0 0.555723 -0.302450 0.539244 6 6 0 -0.555723 -0.302450 -0.539244 7 6 0 -1.927620 -0.347072 0.083408 8 6 0 -2.822791 0.614108 0.007903 9 1 0 2.159730 -1.250539 -0.623132 10 1 0 -2.636289 1.524953 -0.531380 11 1 0 -3.789021 0.527059 0.467557 12 1 0 -2.159730 -1.250539 0.623131 13 1 0 -0.449211 0.580817 -1.158870 14 1 0 -0.420034 -1.169807 -1.181906 15 1 0 0.449211 0.580816 1.158870 16 1 0 0.420034 -1.169807 1.181906 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5002247 1.4220080 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 213.3721834804 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: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\1 hexadiene opt 3.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.692525853 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 -0.001281071 -0.000720076 -0.000084205 2 1 0.000621607 0.000121633 -0.000104251 3 1 0.000502398 0.000533291 -0.000215518 4 6 -0.000643655 -0.000122234 0.002099746 5 6 -0.000690240 -0.001877564 0.000204797 6 6 0.000567871 0.001835382 -0.000593647 7 6 0.001711009 0.000490110 0.001292542 8 6 0.000960828 0.000609741 -0.000933737 9 1 0.000031639 0.000339998 -0.000800457 10 1 -0.000562419 -0.000101252 0.000292430 11 1 -0.000502202 -0.000533238 0.000216189 12 1 -0.000458611 -0.000487162 -0.000556539 13 1 -0.000027004 -0.000546854 0.000045218 14 1 -0.000064779 -0.000602913 -0.000345607 15 1 0.000014216 0.000542447 -0.000085861 16 1 -0.000179585 0.000518689 -0.000431101 ------------------------------------------------------------------- Cartesian Forces: Max 0.002099746 RMS 0.000752505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001833931 RMS 0.000448551 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=-4.23000258D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81106 0.22205 -0.03311 Iteration 1 RMS(Cart)= 0.01280167 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 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R5 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R6 2.92660 0.00183 -0.00122 0.00614 0.00492 2.93153 R7 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R8 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R9 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R10 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R11 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R12 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R13 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R14 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 R15 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 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 2.18214 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A5 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A6 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A7 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401 A8 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 A9 1.91127 -0.00013 -0.00143 0.00303 0.00160 1.91287 A10 1.90444 -0.00017 0.00095 -0.00314 -0.00219 1.90225 A11 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A12 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881 A13 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401 A14 1.90444 -0.00017 0.00095 -0.00314 -0.00219 1.90225 A15 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A16 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 A17 1.91127 -0.00013 -0.00143 0.00303 0.00160 1.91287 A18 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881 A19 2.18214 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A20 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A21 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A22 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A23 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A24 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 D1 0.01327 -0.00005 -0.00366 0.01175 0.00807 0.02134 D2 -3.12699 -0.00063 -0.00675 -0.01434 -0.02107 3.13512 D3 3.13614 0.00088 0.00211 0.02736 0.02946 -3.11759 D4 -0.00412 0.00031 -0.00098 0.00127 0.00031 -0.00381 D5 2.00184 -0.00026 0.01684 -0.02758 -0.01076 1.99108 D6 -0.11827 -0.00013 0.01442 -0.02048 -0.00607 -0.12434 D7 -2.18006 -0.00023 0.01682 -0.02732 -0.01051 -2.19057 D8 -1.14104 0.00029 0.01980 -0.00250 0.01731 -1.12373 D9 3.02204 0.00042 0.01738 0.00460 0.02200 3.04403 D10 0.96024 0.00032 0.01978 -0.00223 0.01756 0.97780 D11 3.07797 0.00012 0.00195 0.00168 0.00363 3.08160 D12 -1.07148 -0.00004 0.00414 -0.00491 -0.00077 -1.07225 D13 0.96918 0.00011 0.00291 -0.00055 0.00236 0.97154 D14 -1.07148 -0.00004 0.00414 -0.00491 -0.00077 -1.07225 D15 1.06225 -0.00019 0.00634 -0.01150 -0.00517 1.05709 D16 3.10291 -0.00004 0.00510 -0.00714 -0.00204 3.10088 D17 0.96918 0.00011 0.00291 -0.00055 0.00236 0.97154 D18 3.10291 -0.00004 0.00510 -0.00714 -0.00204 3.10088 D19 -1.13961 0.00010 0.00387 -0.00278 0.00109 -1.13852 D20 2.00184 -0.00026 0.01684 -0.02758 -0.01076 1.99108 D21 -1.14104 0.00029 0.01980 -0.00250 0.01731 -1.12373 D22 -0.11827 -0.00013 0.01442 -0.02048 -0.00607 -0.12434 D23 3.02204 0.00042 0.01738 0.00460 0.02200 3.04403 D24 -2.18006 -0.00023 0.01681 -0.02732 -0.01051 -2.19057 D25 0.96024 0.00032 0.01978 -0.00223 0.01756 0.97780 D26 0.01327 -0.00005 -0.00366 0.01175 0.00807 0.02134 D27 3.13614 0.00088 0.00211 0.02737 0.02946 -3.11758 D28 -3.12699 -0.00063 -0.00675 -0.01434 -0.02108 3.13512 D29 -0.00412 0.00031 -0.00098 0.00127 0.00031 -0.00381 Item Value Threshold Converged? Maximum Force 0.001834 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.046072 0.001800 NO RMS Displacement 0.012897 0.001200 NO Predicted change in Energy=-8.918177D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.780564 1.849060 -2.656287 2 1 0 -6.990227 1.186359 -3.475951 3 1 0 -7.540587 2.569342 -2.420358 4 6 0 -5.652825 1.782919 -1.981019 5 6 0 -4.529697 0.818543 -2.274239 6 6 0 -3.256432 1.562641 -2.755526 7 6 0 -2.108140 0.606937 -2.968768 8 6 0 -1.559899 0.341087 -4.135349 9 1 0 -5.476291 2.468527 -1.169197 10 1 0 -1.892668 0.816852 -5.039723 11 1 0 -0.757443 -0.364572 -4.236408 12 1 0 -1.751183 0.105183 -2.084967 13 1 0 -3.482813 2.091037 -3.674175 14 1 0 -2.980798 2.302975 -2.008881 15 1 0 -4.831638 0.108074 -3.034785 16 1 0 -4.287738 0.256585 -1.375793 --------------------------------------------------------------------- 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 C 2.504861 2.762898 3.485987 1.509111 0.000000 6 C 3.537145 3.821234 4.413589 2.528060 1.551298 7 C 4.844797 4.942442 5.802005 3.863078 2.528060 8 C 5.631781 5.535138 6.608702 4.844797 3.537145 9 H 2.072753 3.042544 2.415964 1.077163 2.199911 10 H 5.535138 5.344813 6.467710 4.942442 3.821234 11 H 6.608701 6.467710 7.610317 5.802005 4.413589 12 H 5.353708 5.527328 6.300933 4.248343 2.874865 13 H 3.459742 3.627629 4.273916 2.769597 2.162181 14 H 3.881159 4.413008 4.586059 2.722308 2.161721 15 H 2.640569 2.452922 3.711301 2.142399 1.083681 16 H 3.223325 3.546631 4.125650 2.135289 1.086989 6 7 8 9 10 6 C 0.000000 7 C 1.509111 0.000000 8 C 2.504861 1.316114 0.000000 9 H 2.874865 4.248343 5.353708 0.000000 10 H 2.762898 2.092689 1.074700 5.527329 0.000000 11 H 3.485987 2.091679 1.073360 6.300933 1.824778 12 H 2.199911 1.077163 2.072753 4.505604 3.042544 13 H 1.083681 2.142399 2.640569 3.223565 2.452922 14 H 1.086989 2.135289 3.223325 2.638174 3.546631 15 H 2.162181 2.769597 3.459742 3.076968 3.627629 16 H 2.161721 2.722308 3.881159 2.519530 4.413008 11 12 13 14 15 11 H 0.000000 12 H 2.415964 0.000000 13 H 3.711301 3.076968 0.000000 14 H 4.125650 2.519530 1.752181 0.000000 15 H 4.273916 3.223565 2.481993 3.048881 0.000000 16 H 4.586059 2.638174 3.048881 2.509303 1.752181 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 2.815884 0.619986 -0.006152 2 1 0 2.618706 1.528486 0.533042 3 1 0 3.774207 0.548915 -0.484343 4 6 0 1.929942 -0.350595 -0.078521 5 6 0 0.554924 -0.308450 0.541932 6 6 0 -0.554924 -0.308450 -0.541932 7 6 0 -1.929942 -0.350595 0.078521 8 6 0 -2.815884 0.619986 0.006152 9 1 0 2.161870 -1.244121 -0.633589 10 1 0 -2.618706 1.528485 -0.533042 11 1 0 -3.774207 0.548915 0.484343 12 1 0 -2.161870 -1.244120 0.633589 13 1 0 -0.446193 0.576419 -1.158009 14 1 0 -0.417514 -1.175347 -1.183145 15 1 0 0.446193 0.576419 1.158009 16 1 0 0.417514 -1.175347 1.183145 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3517439 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 213.3581625467 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: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\1 hexadiene opt 3.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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 0.000082395 0.000136388 -0.000236304 2 1 -0.000002619 -0.000081264 0.000172299 3 1 -0.000127915 -0.000146079 0.000160036 4 6 0.000373968 0.000449148 -0.000504637 5 6 -0.000507677 -0.000678205 0.000560142 6 6 0.000692872 0.000742032 0.000028431 7 6 -0.000565628 -0.000515214 -0.000104467 8 6 -0.000193210 -0.000174586 -0.000115879 9 1 -0.000070878 -0.000230662 0.000070938 10 1 0.000094774 0.000113027 0.000120593 11 1 0.000186814 0.000166383 0.000027139 12 1 0.000084271 0.000235284 -0.000028392 13 1 0.000072246 -0.000084911 -0.000017891 14 1 -0.000025293 -0.000014187 -0.000069387 15 1 -0.000074720 0.000084058 0.000010027 16 1 -0.000019399 -0.000001211 -0.000072649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742032 RMS 0.000280644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000558675 RMS 0.000130257 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=-4.20984504D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80234 0.21943 -0.10376 0.08198 Iteration 1 RMS(Cart)= 0.01599668 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 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R5 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R6 2.93153 0.00056 -0.00086 0.00269 0.00184 2.93336 R7 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R8 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R9 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R10 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R11 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R12 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R13 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R14 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 R15 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 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 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A5 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A6 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A7 1.94401 -0.00020 0.00046 -0.00047 -0.00001 1.94399 A8 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 A9 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A10 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A11 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A12 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913 A13 1.94401 -0.00020 0.00046 -0.00047 -0.00001 1.94399 A14 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A15 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A16 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 A17 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A18 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913 A19 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A20 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A21 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A22 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A23 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A24 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 D1 0.02134 0.00003 -0.00262 -0.00116 -0.00378 0.01756 D2 3.13512 0.00025 0.00584 -0.00013 0.00572 3.14083 D3 -3.11759 -0.00033 -0.00839 -0.00071 -0.00911 -3.12669 D4 -0.00381 -0.00010 0.00006 0.00032 0.00039 -0.00342 D5 1.99108 0.00013 0.02264 -0.00022 0.02242 2.01350 D6 -0.12434 0.00015 0.02264 0.00027 0.02291 -0.10143 D7 -2.19057 0.00013 0.02283 0.00050 0.02334 -2.16723 D8 -1.12373 -0.00009 0.01450 -0.00123 0.01327 -1.11045 D9 3.04403 -0.00007 0.01450 -0.00074 0.01377 3.05780 D10 0.97780 -0.00009 0.01470 -0.00050 0.01420 0.99200 D11 3.08160 0.00012 0.00126 0.00734 0.00860 3.09020 D12 -1.07225 0.00001 0.00075 0.00621 0.00696 -1.06529 D13 0.97154 0.00007 0.00104 0.00692 0.00796 0.97950 D14 -1.07225 0.00001 0.00075 0.00621 0.00696 -1.06529 D15 1.05709 -0.00010 0.00024 0.00509 0.00533 1.06241 D16 3.10088 -0.00004 0.00053 0.00580 0.00633 3.10720 D17 0.97154 0.00007 0.00104 0.00692 0.00796 0.97950 D18 3.10088 -0.00004 0.00053 0.00580 0.00633 3.10720 D19 -1.13852 0.00003 0.00082 0.00650 0.00733 -1.13119 D20 1.99108 0.00013 0.02264 -0.00022 0.02242 2.01350 D21 -1.12373 -0.00009 0.01450 -0.00123 0.01327 -1.11045 D22 -0.12434 0.00015 0.02264 0.00027 0.02291 -0.10143 D23 3.04403 -0.00007 0.01450 -0.00074 0.01377 3.05780 D24 -2.19057 0.00013 0.02283 0.00050 0.02334 -2.16723 D25 0.97780 -0.00009 0.01470 -0.00050 0.01420 0.99200 D26 0.02134 0.00003 -0.00262 -0.00116 -0.00378 0.01756 D27 -3.11758 -0.00033 -0.00839 -0.00071 -0.00911 -3.12669 D28 3.13512 0.00025 0.00584 -0.00013 0.00572 3.14083 D29 -0.00381 -0.00010 0.00006 0.00032 0.00039 -0.00342 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.047640 0.001800 NO RMS Displacement 0.015991 0.001200 NO Predicted change in Energy=-1.101905D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.787275 1.844688 -2.651829 2 1 0 -7.004212 1.166006 -3.456231 3 1 0 -7.548210 2.564721 -2.417959 4 6 0 -5.651780 1.793447 -1.988174 5 6 0 -4.532197 0.822509 -2.273202 6 6 0 -3.253546 1.558808 -2.755338 7 6 0 -2.112406 0.595299 -2.971848 8 6 0 -1.552127 0.345824 -4.136435 9 1 0 -5.469418 2.490946 -1.188087 10 1 0 -1.871254 0.839765 -5.035832 11 1 0 -0.750103 -0.360048 -4.239707 12 1 0 -1.766155 0.079973 -2.091820 13 1 0 -3.476547 2.089165 -3.673619 14 1 0 -2.971440 2.296415 -2.008623 15 1 0 -4.836588 0.110399 -3.031157 16 1 0 -4.295685 0.263631 -1.371565 --------------------------------------------------------------------- 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 C 2.504713 2.761957 3.486056 1.509114 0.000000 6 C 3.546785 3.835758 4.423779 2.528858 1.552270 7 C 4.849515 4.948748 5.808044 3.863980 2.528858 8 C 5.644239 5.555233 6.620399 4.849515 3.546785 9 H 2.072905 3.042291 2.416485 1.076987 2.199896 10 H 5.555233 5.380412 6.485103 4.948748 3.835758 11 H 6.620399 6.485103 7.621503 5.808044 4.423779 12 H 5.351587 5.520718 6.301785 4.247919 2.869713 13 H 3.473435 3.652931 4.287339 2.767637 2.163327 14 H 3.895943 4.431326 4.602865 2.727199 2.162953 15 H 2.637581 2.448181 3.708450 2.141261 1.083627 16 H 3.216651 3.535001 4.119330 2.135308 1.086845 6 7 8 9 10 6 C 0.000000 7 C 1.509114 0.000000 8 C 2.504713 1.316212 0.000000 9 H 2.869713 4.247919 5.351587 0.000000 10 H 2.761957 2.092354 1.074585 5.520718 0.000000 11 H 3.486056 2.091895 1.073389 6.301785 1.824923 12 H 2.199896 1.076987 2.072905 4.510397 3.042291 13 H 1.083627 2.141261 2.637581 3.211049 2.448181 14 H 1.086845 2.135308 3.216651 2.636478 3.535001 15 H 2.163327 2.767637 3.473435 3.076424 3.652931 16 H 2.162953 2.727199 3.895943 2.524332 4.431326 11 12 13 14 15 11 H 0.000000 12 H 2.416485 0.000000 13 H 3.708450 3.076424 0.000000 14 H 4.119330 2.524331 1.752227 0.000000 15 H 4.287339 3.211049 2.485555 3.050085 0.000000 16 H 4.602865 2.636478 3.050085 2.508322 1.752227 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 6 0 0.558791 -0.309741 0.538645 6 6 0 -0.558791 -0.309741 -0.538645 7 6 0 -1.929851 -0.345847 0.090893 8 6 0 -2.822119 0.617563 0.000835 9 1 0 2.156211 -1.231201 -0.660814 10 1 0 -2.631687 1.515397 -0.558060 11 1 0 -3.780484 0.548743 0.479336 12 1 0 -2.156211 -1.231201 0.660814 13 1 0 -0.452832 0.573568 -1.157341 14 1 0 -0.428354 -1.178357 -1.178742 15 1 0 0.452832 0.573568 1.157341 16 1 0 0.428354 -1.178357 1.178742 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4161088 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 213.2745556350 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: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\1 hexadiene opt 3.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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 0.000127100 0.000029537 0.000062471 2 1 -0.000008586 0.000006802 0.000000182 3 1 -0.000007085 -0.000014485 0.000002160 4 6 -0.000034234 -0.000093003 -0.000118757 5 6 -0.000211736 0.000078773 0.000011258 6 6 0.000185211 -0.000087915 -0.000095561 7 6 -0.000044857 0.000065747 -0.000132627 8 6 -0.000067243 -0.000008910 0.000127784 9 1 0.000021702 0.000004947 0.000029862 10 1 0.000007579 -0.000007148 -0.000003389 11 1 0.000006156 0.000014164 -0.000005113 12 1 -0.000000612 0.000002321 0.000037168 13 1 -0.000052127 -0.000007448 0.000005289 14 1 -0.000035991 -0.000011161 0.000071417 15 1 0.000045375 0.000005121 -0.000026751 16 1 0.000069350 0.000022656 0.000034607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211736 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 0.000127959 RMS 0.000038805 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=-2.42033056D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80761 0.14674 0.05659 -0.01637 0.00543 Iteration 1 RMS(Cart)= 0.00331412 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 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R5 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R6 2.93336 -0.00002 -0.00051 0.00057 0.00006 2.93342 R7 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R8 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R9 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R10 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R11 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R12 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R13 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R14 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 R15 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 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 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A5 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A6 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A7 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384 A8 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 A9 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A10 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A11 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A12 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942 A13 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384 A14 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A15 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A16 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 A17 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A18 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942 A19 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A20 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A21 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A22 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A23 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A24 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 D1 0.01756 0.00000 0.00051 -0.00021 0.00029 0.01786 D2 3.14083 0.00000 0.00029 -0.00030 -0.00001 3.14083 D3 -3.12669 -0.00001 0.00018 -0.00019 -0.00001 -3.12670 D4 -0.00342 -0.00001 -0.00003 -0.00028 -0.00031 -0.00373 D5 2.01350 0.00000 -0.00379 0.00014 -0.00364 2.00986 D6 -0.10143 0.00002 -0.00393 0.00032 -0.00360 -0.10504 D7 -2.16723 -0.00005 -0.00396 -0.00036 -0.00433 -2.17156 D8 -1.11045 0.00000 -0.00358 0.00023 -0.00336 -1.11381 D9 3.05780 0.00002 -0.00372 0.00041 -0.00332 3.05448 D10 0.99200 -0.00005 -0.00376 -0.00028 -0.00404 0.98796 D11 3.09020 -0.00003 -0.00183 -0.00089 -0.00272 3.08747 D12 -1.06529 -0.00001 -0.00150 -0.00081 -0.00230 -1.06759 D13 0.97950 -0.00002 -0.00173 -0.00065 -0.00237 0.97713 D14 -1.06529 -0.00001 -0.00150 -0.00081 -0.00230 -1.06759 D15 1.06241 0.00002 -0.00116 -0.00073 -0.00188 1.06053 D16 3.10720 0.00001 -0.00139 -0.00057 -0.00195 3.10525 D17 0.97950 -0.00002 -0.00173 -0.00065 -0.00237 0.97713 D18 3.10720 0.00001 -0.00139 -0.00057 -0.00195 3.10525 D19 -1.13119 -0.00001 -0.00162 -0.00041 -0.00202 -1.13321 D20 2.01350 0.00000 -0.00379 0.00014 -0.00364 2.00986 D21 -1.11045 0.00000 -0.00358 0.00023 -0.00336 -1.11381 D22 -0.10143 0.00002 -0.00393 0.00032 -0.00360 -0.10504 D23 3.05780 0.00002 -0.00372 0.00041 -0.00332 3.05448 D24 -2.16723 -0.00005 -0.00396 -0.00036 -0.00433 -2.17156 D25 0.99200 -0.00005 -0.00376 -0.00028 -0.00404 0.98796 D26 0.01756 0.00000 0.00051 -0.00021 0.00030 0.01786 D27 -3.12669 -0.00001 0.00018 -0.00019 -0.00001 -3.12670 D28 3.14083 0.00000 0.00029 -0.00030 -0.00001 3.14083 D29 -0.00342 -0.00001 -0.00003 -0.00028 -0.00031 -0.00373 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.010854 0.001800 NO RMS Displacement 0.003316 0.001200 NO Predicted change in Energy=-5.428240D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.786155 1.846086 -2.652098 2 1 0 -7.002371 1.170723 -3.459478 3 1 0 -7.547163 2.565426 -2.416349 4 6 0 -5.651741 1.791593 -1.987086 5 6 0 -4.532133 0.821681 -2.274247 6 6 0 -3.254242 1.559418 -2.756299 7 6 0 -2.111935 0.597329 -2.971317 8 6 0 -1.553114 0.344471 -4.135744 9 1 0 -5.470107 2.485855 -1.183975 10 1 0 -1.874316 0.834627 -5.036468 11 1 0 -0.750007 -0.360360 -4.237688 12 1 0 -1.763572 0.085717 -2.089912 13 1 0 -3.477864 2.088976 -3.674893 14 1 0 -2.973795 2.297661 -2.009530 15 1 0 -4.836238 0.110255 -3.032960 16 1 0 -4.294186 0.262089 -1.373383 --------------------------------------------------------------------- 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 C 2.504555 2.762007 3.485864 1.508878 0.000000 6 C 3.545060 3.833278 4.422307 2.528556 1.552300 7 C 4.848673 4.948075 5.807160 3.863315 2.528556 8 C 5.642763 5.552876 6.619485 4.848673 3.545060 9 H 2.072842 3.042256 2.416451 1.077023 2.199537 10 H 5.552876 5.375575 6.483971 4.948075 3.833278 11 H 6.619485 6.483971 7.620947 5.807160 4.422307 12 H 5.351756 5.522496 6.301226 4.247169 2.870636 13 H 3.471296 3.648526 4.286039 2.768189 2.163176 14 H 3.892416 4.427388 4.599227 2.725436 2.162639 15 H 2.638246 2.449213 3.709069 2.141446 1.083630 16 H 3.217774 3.537185 4.120073 2.135174 1.086884 6 7 8 9 10 6 C 0.000000 7 C 1.508878 0.000000 8 C 2.504555 1.316095 0.000000 9 H 2.870636 4.247169 5.351756 0.000000 10 H 2.762007 2.092276 1.074583 5.522496 0.000000 11 H 3.485864 2.091820 1.073388 6.301226 1.824860 12 H 2.199537 1.077023 2.072842 4.507748 3.042256 13 H 1.083630 2.141446 2.638246 3.214221 2.449213 14 H 1.086884 2.135174 3.217774 2.636006 3.537185 15 H 2.163176 2.768189 3.471296 3.076363 3.648526 16 H 2.162639 2.725436 3.892416 2.522658 4.427388 11 12 13 14 15 11 H 0.000000 12 H 2.416451 0.000000 13 H 3.709069 3.076363 0.000000 14 H 4.120073 2.522658 1.752447 0.000000 15 H 4.286039 3.214221 2.484471 3.049729 0.000000 16 H 4.599227 2.636006 3.049729 2.508320 1.752447 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 6 0 0.558159 -0.308680 0.539322 6 6 0 -0.558159 -0.308680 -0.539322 7 6 0 -1.929622 -0.346696 0.088656 8 6 0 -2.821381 0.617345 0.002066 9 1 0 2.156676 -1.234369 -0.654750 10 1 0 -2.630297 1.517448 -0.552937 11 1 0 -3.780194 0.546835 0.479420 12 1 0 -2.156676 -1.234369 0.654750 13 1 0 -0.451828 0.575194 -1.157152 14 1 0 -0.425907 -1.176917 -1.179627 15 1 0 0.451828 0.575194 1.157152 16 1 0 0.425907 -1.176917 1.179627 --------------------------------------------------------------------- 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 213.2979188638 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: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\1 hexadiene opt 3.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 -0.000023518 0.000010729 -0.000000557 2 1 -0.000003902 -0.000002711 -0.000002734 3 1 0.000001789 0.000000117 -0.000004566 4 6 0.000023874 -0.000015717 -0.000009131 5 6 -0.000072799 -0.000011807 0.000024457 6 6 0.000072953 0.000011860 -0.000023966 7 6 -0.000025757 0.000015068 0.000003146 8 6 0.000019671 -0.000012054 -0.000011675 9 1 0.000002519 0.000000061 0.000008705 10 1 0.000001490 0.000001880 -0.000004928 11 1 -0.000004050 -0.000000896 -0.000002619 12 1 0.000002865 0.000001794 0.000008408 13 1 -0.000008296 0.000000406 0.000009808 14 1 -0.000008064 -0.000000320 0.000003917 15 1 0.000012398 0.000001007 0.000003231 16 1 0.000008826 0.000000583 -0.000001496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072953 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 0.000055821 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 0.23349 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=-1.37406235D-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 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R5 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R6 2.93342 0.00006 0.00002 0.00022 0.00024 2.93366 R7 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R8 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R9 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R10 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R11 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R12 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R13 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R14 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R15 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 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 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A5 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A6 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A7 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382 A8 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 A9 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A10 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A11 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A12 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943 A13 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382 A14 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A15 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A16 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 A17 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A18 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943 A19 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A20 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A21 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A22 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A23 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A24 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 D1 0.01786 0.00000 0.00006 0.00003 0.00009 0.01795 D2 3.14083 0.00000 0.00004 0.00007 0.00011 3.14093 D3 -3.12670 0.00000 0.00002 0.00011 0.00013 -3.12657 D4 -0.00373 0.00000 -0.00001 0.00016 0.00015 -0.00358 D5 2.00986 0.00000 -0.00045 -0.00015 -0.00060 2.00925 D6 -0.10504 0.00000 -0.00043 -0.00013 -0.00056 -0.10559 D7 -2.17156 0.00000 -0.00049 -0.00019 -0.00068 -2.17224 D8 -1.11381 0.00000 -0.00043 -0.00019 -0.00062 -1.11443 D9 3.05448 0.00000 -0.00040 -0.00017 -0.00057 3.05391 D10 0.98796 -0.00001 -0.00046 -0.00023 -0.00070 0.98726 D11 3.08747 0.00000 -0.00017 0.00033 0.00017 3.08764 D12 -1.06759 0.00000 -0.00016 0.00040 0.00024 -1.06736 D13 0.97713 0.00000 -0.00016 0.00030 0.00015 0.97728 D14 -1.06759 0.00000 -0.00016 0.00040 0.00024 -1.06736 D15 1.06053 0.00001 -0.00016 0.00047 0.00030 1.06083 D16 3.10525 0.00000 -0.00015 0.00037 0.00021 3.10546 D17 0.97713 0.00000 -0.00016 0.00030 0.00015 0.97728 D18 3.10525 0.00000 -0.00015 0.00037 0.00021 3.10546 D19 -1.13321 -0.00001 -0.00015 0.00027 0.00013 -1.13309 D20 2.00986 0.00000 -0.00045 -0.00015 -0.00060 2.00925 D21 -1.11381 0.00000 -0.00043 -0.00019 -0.00062 -1.11443 D22 -0.10504 0.00000 -0.00043 -0.00013 -0.00056 -0.10559 D23 3.05448 0.00000 -0.00040 -0.00017 -0.00057 3.05391 D24 -2.17156 0.00000 -0.00049 -0.00019 -0.00068 -2.17224 D25 0.98796 -0.00001 -0.00046 -0.00023 -0.00070 0.98726 D26 0.01786 0.00000 0.00006 0.00003 0.00009 0.01795 D27 -3.12670 0.00000 0.00002 0.00011 0.00013 -3.12657 D28 3.14083 0.00000 0.00004 0.00007 0.00011 3.14093 D29 -0.00373 0.00000 -0.00001 0.00016 0.00015 -0.00358 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001245 0.001800 YES RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-2.090854D-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) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,9) 1.077 -DE/DX = 0.0 ! ! R6 R(5,6) 1.5523 -DE/DX = 0.0001 ! ! R7 R(5,15) 1.0836 -DE/DX = 0.0 ! ! R8 R(5,16) 1.0869 -DE/DX = 0.0 ! ! R9 R(6,7) 1.5089 -DE/DX = 0.0 ! ! R10 R(6,13) 1.0836 -DE/DX = 0.0 ! ! R11 R(6,14) 1.0869 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3161 -DE/DX = 0.0 ! ! R13 R(7,12) 1.077 -DE/DX = 0.0 ! ! R14 R(8,10) 1.0746 -DE/DX = 0.0 ! ! R15 R(8,11) 1.0734 -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) 124.7526 -DE/DX = 0.0 ! ! A5 A(1,4,9) 119.6999 -DE/DX = 0.0 ! ! A6 A(5,4,9) 115.5396 -DE/DX = 0.0 ! ! A7 A(4,5,6) 111.3737 -DE/DX = 0.0 ! ! A8 A(4,5,15) 110.3056 -DE/DX = 0.0 ! ! A9 A(4,5,16) 109.6125 -DE/DX = 0.0 ! ! A10 A(6,5,15) 109.0027 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.7752 -DE/DX = 0.0 ! ! A12 A(15,5,16) 107.6829 -DE/DX = 0.0 ! ! A13 A(5,6,7) 111.3737 -DE/DX = 0.0 ! ! A14 A(5,6,13) 109.0027 -DE/DX = 0.0 ! ! A15 A(5,6,14) 108.7752 -DE/DX = 0.0 ! ! A16 A(7,6,13) 110.3056 -DE/DX = 0.0 ! ! A17 A(7,6,14) 109.6125 -DE/DX = 0.0 ! ! A18 A(13,6,14) 107.6829 -DE/DX = 0.0 ! ! A19 A(6,7,8) 124.7526 -DE/DX = 0.0 ! ! A20 A(6,7,12) 115.5396 -DE/DX = 0.0 ! ! A21 A(8,7,12) 119.6999 -DE/DX = 0.0 ! ! A22 A(7,8,10) 121.8069 -DE/DX = 0.0 ! ! A23 A(7,8,11) 121.8621 -DE/DX = 0.0 ! ! A24 A(10,8,11) 116.3308 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 1.0232 -DE/DX = 0.0 ! ! D2 D(2,1,4,9) 179.9561 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.1468 -DE/DX = 0.0 ! ! D4 D(3,1,4,9) -0.2138 -DE/DX = 0.0 ! ! D5 D(1,4,5,6) 115.1563 -DE/DX = 0.0 ! ! D6 D(1,4,5,15) -6.0181 -DE/DX = 0.0 ! ! D7 D(1,4,5,16) -124.4214 -DE/DX = 0.0 ! ! D8 D(9,4,5,6) -63.8164 -DE/DX = 0.0 ! ! D9 D(9,4,5,15) 175.0091 -DE/DX = 0.0 ! ! D10 D(9,4,5,16) 56.6059 -DE/DX = 0.0 ! ! D11 D(4,5,6,7) 176.8993 -DE/DX = 0.0 ! ! D12 D(4,5,6,13) -61.1685 -DE/DX = 0.0 ! ! D13 D(4,5,6,14) 55.9854 -DE/DX = 0.0 ! ! D14 D(15,5,6,7) -61.1685 -DE/DX = 0.0 ! ! D15 D(15,5,6,13) 60.7638 -DE/DX = 0.0 ! ! D16 D(15,5,6,14) 177.9177 -DE/DX = 0.0 ! ! D17 D(16,5,6,7) 55.9854 -DE/DX = 0.0 ! ! D18 D(16,5,6,13) 177.9177 -DE/DX = 0.0 ! ! D19 D(16,5,6,14) -64.9284 -DE/DX = 0.0 ! ! D20 D(5,6,7,8) 115.1563 -DE/DX = 0.0 ! ! D21 D(5,6,7,12) -63.8164 -DE/DX = 0.0 ! ! D22 D(13,6,7,8) -6.0181 -DE/DX = 0.0 ! ! D23 D(13,6,7,12) 175.0091 -DE/DX = 0.0 ! ! D24 D(14,6,7,8) -124.4214 -DE/DX = 0.0 ! ! D25 D(14,6,7,12) 56.6059 -DE/DX = 0.0 ! ! D26 D(6,7,8,10) 1.0232 -DE/DX = 0.0 ! ! D27 D(6,7,8,11) -179.1468 -DE/DX = 0.0 ! ! D28 D(12,7,8,10) 179.9562 -DE/DX = 0.0 ! ! D29 D(12,7,8,11) -0.2138 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.786155 1.846086 -2.652098 2 1 0 -7.002371 1.170723 -3.459478 3 1 0 -7.547163 2.565426 -2.416349 4 6 0 -5.651741 1.791593 -1.987086 5 6 0 -4.532133 0.821681 -2.274247 6 6 0 -3.254242 1.559418 -2.756299 7 6 0 -2.111935 0.597329 -2.971317 8 6 0 -1.553114 0.344471 -4.135744 9 1 0 -5.470107 2.485855 -1.183975 10 1 0 -1.874316 0.834627 -5.036468 11 1 0 -0.750007 -0.360360 -4.237688 12 1 0 -1.763572 0.085717 -2.089912 13 1 0 -3.477864 2.088976 -3.674893 14 1 0 -2.973795 2.297661 -2.009530 15 1 0 -4.836238 0.110255 -3.032960 16 1 0 -4.294186 0.262089 -1.373383 --------------------------------------------------------------------- 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 C 2.504555 2.762007 3.485864 1.508878 0.000000 6 C 3.545060 3.833278 4.422307 2.528556 1.552300 7 C 4.848673 4.948075 5.807160 3.863315 2.528556 8 C 5.642763 5.552876 6.619485 4.848673 3.545060 9 H 2.072842 3.042256 2.416451 1.077023 2.199537 10 H 5.552876 5.375575 6.483971 4.948075 3.833278 11 H 6.619485 6.483971 7.620947 5.807160 4.422307 12 H 5.351756 5.522496 6.301226 4.247169 2.870636 13 H 3.471296 3.648526 4.286039 2.768189 2.163176 14 H 3.892416 4.427388 4.599227 2.725436 2.162639 15 H 2.638246 2.449213 3.709069 2.141446 1.083630 16 H 3.217774 3.537185 4.120073 2.135174 1.086884 6 7 8 9 10 6 C 0.000000 7 C 1.508878 0.000000 8 C 2.504555 1.316095 0.000000 9 H 2.870636 4.247169 5.351756 0.000000 10 H 2.762007 2.092276 1.074583 5.522496 0.000000 11 H 3.485864 2.091820 1.073388 6.301226 1.824860 12 H 2.199537 1.077023 2.072842 4.507748 3.042256 13 H 1.083630 2.141446 2.638246 3.214221 2.449213 14 H 1.086884 2.135174 3.217774 2.636006 3.537185 15 H 2.163176 2.768189 3.471296 3.076363 3.648526 16 H 2.162639 2.725436 3.892416 2.522658 4.427388 11 12 13 14 15 11 H 0.000000 12 H 2.416451 0.000000 13 H 3.709069 3.076363 0.000000 14 H 4.120073 2.522658 1.752447 0.000000 15 H 4.286039 3.214221 2.484471 3.049729 0.000000 16 H 4.599227 2.636006 3.049729 2.508320 1.752447 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 6 0 0.558159 -0.308680 0.539322 6 6 0 -0.558159 -0.308680 -0.539322 7 6 0 -1.929622 -0.346696 0.088656 8 6 0 -2.821381 0.617345 0.002066 9 1 0 2.156676 -1.234369 -0.654750 10 1 0 -2.630297 1.517448 -0.552937 11 1 0 -3.780194 0.546835 0.479420 12 1 0 -2.156676 -1.234369 0.654750 13 1 0 -0.451828 0.575194 -1.157152 14 1 0 -0.425907 -1.176917 -1.179627 15 1 0 0.451828 0.575194 1.157152 16 1 0 0.425907 -1.176917 1.179627 --------------------------------------------------------------------- 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 -0.079776 0.000823 2 H 0.399774 0.468200 -0.021613 -0.054735 -0.001871 0.000055 3 H 0.396082 -0.021613 0.466465 -0.051328 0.002631 -0.000068 4 C 0.545288 -0.054735 -0.051328 5.269494 0.272591 -0.081859 5 C -0.079776 -0.001871 0.002631 0.272591 5.464907 0.233633 6 C 0.000823 0.000055 -0.000068 -0.081859 0.233633 5.464907 7 C -0.000035 -0.000002 0.000001 0.004570 -0.081859 0.272591 8 C 0.000000 0.000000 0.000000 -0.000035 0.000823 -0.079776 9 H -0.040748 0.002314 -0.002132 0.397885 -0.040288 -0.000070 10 H 0.000000 0.000000 0.000000 -0.000002 0.000055 -0.001871 11 H 0.000000 0.000000 0.000000 0.000001 -0.000068 0.002631 12 H 0.000000 0.000000 0.000000 -0.000063 -0.000070 -0.040288 13 H 0.000842 0.000054 -0.000009 0.000413 -0.042666 0.389223 14 H 0.000192 0.000004 0.000000 0.000337 -0.050094 0.385503 15 H 0.001737 0.002201 0.000057 -0.047386 0.389223 -0.042666 16 H 0.000964 0.000058 -0.000062 -0.048110 0.385503 -0.050094 7 8 9 10 11 12 1 C -0.000035 0.000000 -0.040748 0.000000 0.000000 0.000000 2 H -0.000002 0.000000 0.002314 0.000000 0.000000 0.000000 3 H 0.000001 0.000000 -0.002132 0.000000 0.000000 0.000000 4 C 0.004570 -0.000035 0.397885 -0.000002 0.000001 -0.000063 5 C -0.081859 0.000823 -0.040288 0.000055 -0.000068 -0.000070 6 C 0.272591 -0.079776 -0.000070 -0.001871 0.002631 -0.040288 7 C 5.269494 0.545288 -0.000063 -0.054735 -0.051328 0.397885 8 C 0.545288 5.194367 0.000000 0.399774 0.396082 -0.040748 9 H -0.000063 0.000000 0.460062 0.000000 0.000000 0.000002 10 H -0.054735 0.399774 0.000000 0.468200 -0.021613 0.002314 11 H -0.051328 0.396082 0.000000 -0.021613 0.466465 -0.002132 12 H 0.397885 -0.040748 0.000002 0.002314 -0.002132 0.460062 13 H -0.047386 0.001737 0.000191 0.002201 0.000057 0.002134 14 H -0.048110 0.000964 0.001577 0.000058 -0.000062 -0.000486 15 H 0.000413 0.000842 0.002134 0.000054 -0.000009 0.000191 16 H 0.000337 0.000192 -0.000486 0.000004 0.000000 0.001577 13 14 15 16 1 C 0.000842 0.000192 0.001737 0.000964 2 H 0.000054 0.000004 0.002201 0.000058 3 H -0.000009 0.000000 0.000057 -0.000062 4 C 0.000413 0.000337 -0.047386 -0.048110 5 C -0.042666 -0.050094 0.389223 0.385503 6 C 0.389223 0.385503 -0.042666 -0.050094 7 C -0.047386 -0.048110 0.000413 0.000337 8 C 0.001737 0.000964 0.000842 0.000192 9 H 0.000191 0.001577 0.002134 -0.000486 10 H 0.002201 0.000058 0.000054 0.000004 11 H 0.000057 -0.000062 -0.000009 0.000000 12 H 0.002134 -0.000486 0.000191 0.001577 13 H 0.488041 -0.022514 -0.001121 0.003074 14 H -0.022514 0.512173 0.003074 -0.000965 15 H -0.001121 0.003074 0.488041 -0.022514 16 H 0.003074 -0.000965 -0.022514 0.512173 Mulliken charges: 1 1 C -0.419508 2 H 0.205563 3 H 0.209976 4 C -0.207061 5 C -0.452674 6 C -0.452674 7 C -0.207061 8 C -0.419508 9 H 0.219624 10 H 0.205563 11 H 0.209976 12 H 0.219624 13 H 0.225730 14 H 0.218349 15 H 0.225730 16 H 0.218349 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003969 4 C 0.012563 5 C -0.008595 6 C -0.008595 7 C 0.012563 8 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= 2.132979188638D+02 E-N=-9.647767098576D+02 KE= 2.312831321623D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RHF|3-21G|C6H10|CYK13|12-Oct-2015| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||1 hexadie ne opt 3||0,1|C,-6.7861553822,1.846086439,-2.6520981631|H,-7.002371380 8,1.1707232538,-3.4594784731|H,-7.5471632794,2.5654262943,-2.416348518 7|C,-5.6517410878,1.7915925985,-1.987086211|C,-4.5321325087,0.82168119 99,-2.2742465527|C,-3.2542415947,1.5594182056,-2.7562993571|C,-2.11193 49857,0.5973291143,-2.9713173665|C,-1.5531139933,0.3444714538,-4.13574 35633|H,-5.4701071991,2.4858551671,-1.1839751936|H,-1.8743163386,0.834 6268709,-5.0364679805|H,-0.7500070814,-0.3603600276,-4.237687728|H,-1. 7635722083,0.0857166262,-2.0899123929|H,-3.4778644087,2.0889760912,-3. 6748932617|H,-2.9737954473,2.2976613728,-2.0095299256|H,-4.8362382524, 0.1102548775,-3.0329597811|H,-4.2941863216,0.2620889726,-1.373382661|| Version=EM64W-G09RevD.01|State=1-A|HF=-231.6926024|RMSD=2.500e-009|RMS F=1.824e-005|Dipole=0.0237389,0.008181,0.0754505|Quadrupole=-0.6361876 ,-0.4448493,1.0810368,-1.3472875,0.7853884,0.6234684|PG=C01 [X(C6H10)] ||@ The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 12 13:48:31 2015.