Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3400. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 28-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411hexadienegauche5.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.7062 2.01773 0.03334 H -2.21801 1.07447 -0.09636 H -2.46518 2.65997 -0.78784 C -2.23162 2.66493 1.34769 H -1.17267 2.81359 1.31002 H -2.71982 3.6082 1.47739 C -2.57851 1.74058 2.52957 H -3.63746 1.59192 2.56723 C -2.16088 2.31012 3.68619 H -1.70004 3.25215 3.47383 H -1.45286 1.66665 4.1653 C -4.2303 1.80377 0.08755 H -4.56004 1.35409 -0.82567 C -4.53556 0.99034 1.1276 H -5.02598 0.1125 0.76184 H -3.63729 0.71084 1.63739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,12) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,12) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 109.4712 estimate D2E/DX2 ! ! A14 A(4,7,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,7,9) 109.4712 estimate D2E/DX2 ! ! A16 A(7,9,10) 109.4712 estimate D2E/DX2 ! ! A17 A(7,9,11) 109.4712 estimate D2E/DX2 ! ! A18 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A19 A(1,12,13) 109.4712 estimate D2E/DX2 ! ! A20 A(1,12,14) 109.4712 estimate D2E/DX2 ! ! A21 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! A22 A(12,14,15) 109.4712 estimate D2E/DX2 ! ! A23 A(12,14,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -180.0 estimate D2E/DX2 ! ! D7 D(12,1,4,5) 180.0 estimate D2E/DX2 ! ! D8 D(12,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(12,1,4,7) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) -60.0 estimate D2E/DX2 ! ! D11 D(2,1,12,14) 60.0 estimate D2E/DX2 ! ! D12 D(3,1,12,13) 60.0 estimate D2E/DX2 ! ! D13 D(3,1,12,14) 180.0 estimate D2E/DX2 ! ! D14 D(4,1,12,13) 180.0 estimate D2E/DX2 ! ! D15 D(4,1,12,14) -60.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -60.0 estimate D2E/DX2 ! ! D17 D(1,4,7,9) -180.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 180.0 estimate D2E/DX2 ! ! D19 D(5,4,7,9) 60.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 60.0 estimate D2E/DX2 ! ! D21 D(6,4,7,9) -60.0 estimate D2E/DX2 ! ! D22 D(4,7,9,10) 0.0 estimate D2E/DX2 ! ! D23 D(4,7,9,11) -120.0 estimate D2E/DX2 ! ! D24 D(8,7,9,10) -120.0 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 120.0 estimate D2E/DX2 ! ! D26 D(1,12,14,15) -120.0 estimate D2E/DX2 ! ! D27 D(1,12,14,16) 0.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.706200 2.017731 0.033342 2 1 0 -2.218006 1.074468 -0.096358 3 1 0 -2.465181 2.659974 -0.787836 4 6 0 -2.231623 2.664933 1.347688 5 1 0 -1.172670 2.813595 1.310024 6 1 0 -2.719818 3.608196 1.477387 7 6 0 -2.578511 1.740582 2.529569 8 1 0 -3.637464 1.591921 2.567232 9 6 0 -2.160883 2.310121 3.686193 10 1 0 -1.700038 3.252151 3.473826 11 1 0 -1.452863 1.666645 4.165303 12 6 0 -4.230301 1.803769 0.087548 13 1 0 -4.560039 1.354089 -0.825666 14 6 0 -4.535562 0.990340 1.127604 15 1 0 -5.025980 0.112498 0.761841 16 1 0 -3.637289 0.710839 1.637393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 2.468846 1.070000 0.000000 6 H 2.148263 3.024610 2.468846 1.070000 1.747303 7 C 2.514809 2.732978 3.444314 1.540000 2.148263 8 H 2.732978 3.062243 3.710993 2.148263 3.024610 9 C 3.704887 3.979673 4.497992 2.366327 2.622257 10 H 3.791185 4.213883 4.370111 2.268892 2.269908 11 H 4.332115 4.370111 5.152191 3.089013 3.089760 12 C 1.540000 2.148263 2.148263 2.514809 3.444314 13 H 2.148263 2.468846 2.468846 3.444314 4.262112 14 C 2.366327 2.622257 3.277662 2.856717 3.829697 15 H 3.089013 3.089760 3.930500 3.829697 4.737555 16 H 2.268892 2.269908 3.324861 2.424523 3.256240 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.468846 1.070000 0.000000 9 C 2.622257 1.355200 1.987002 0.000000 10 H 2.269908 1.987002 2.707748 1.070000 0.000000 11 H 3.549603 1.987002 2.707748 1.070000 1.747303 12 C 2.732978 2.948875 2.558352 4.182000 4.468435 13 H 3.710993 3.915793 3.524126 5.198733 5.501625 14 C 3.205065 2.521590 1.800280 3.731930 4.319808 15 H 4.248564 3.430106 2.715899 4.646522 5.317347 16 H 3.043358 1.725503 1.280979 2.989157 3.685607 11 12 13 14 15 11 H 0.000000 12 C 4.935691 0.000000 13 H 5.887445 1.070000 0.000000 14 C 4.380415 1.355200 1.987002 0.000000 15 H 5.173596 1.987002 2.068533 1.070000 0.000000 16 H 3.474998 1.987002 2.707748 1.070000 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 0.975537 1.037272 0.290335 2 1 0 1.038510 0.913845 1.351325 3 1 0 1.384500 1.987474 0.016905 4 6 0 -0.499155 0.967813 -0.147910 5 1 0 -1.051842 1.746327 0.335155 6 1 0 -0.562129 1.091239 -1.208900 7 6 0 -1.087757 -0.399769 0.245625 8 1 0 -0.535071 -1.178283 -0.237441 9 6 0 -2.385486 -0.460893 -0.140031 10 1 0 -2.659605 0.457136 -0.616457 11 1 0 -3.005595 -0.616494 0.717963 12 6 0 1.770992 -0.083207 -0.404918 13 1 0 2.795616 -0.034947 -0.100423 14 6 0 1.253023 -1.286679 -0.058608 15 1 0 2.005004 -1.871886 0.428174 16 1 0 0.427694 -1.141632 0.606744 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8663996 2.5834158 2.0134497 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 228.7352108646 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= 8.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723973. 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) = -231.363659014 A.U. after 15 cycles NFock= 15 Conv=0.71D-08 -V/T= 1.9974 ********************************************************************** 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 -- -11.18216 -11.17090 -11.16894 -11.16059 -11.15624 Alpha occ. eigenvalues -- -11.14079 -1.13389 -1.06470 -0.98179 -0.87484 Alpha occ. eigenvalues -- -0.80215 -0.73812 -0.65593 -0.63254 -0.60003 Alpha occ. eigenvalues -- -0.57619 -0.54796 -0.52358 -0.51969 -0.46828 Alpha occ. eigenvalues -- -0.41095 -0.34784 -0.30073 Alpha virt. eigenvalues -- 0.05422 0.11612 0.26954 0.29815 0.32064 Alpha virt. eigenvalues -- 0.32943 0.33967 0.34876 0.36538 0.39312 Alpha virt. eigenvalues -- 0.40431 0.42023 0.45472 0.47741 0.51808 Alpha virt. eigenvalues -- 0.54979 0.57976 0.86736 0.93105 0.95389 Alpha virt. eigenvalues -- 0.98591 1.01350 1.02520 1.04234 1.05225 Alpha virt. eigenvalues -- 1.07941 1.08928 1.13441 1.15083 1.17990 Alpha virt. eigenvalues -- 1.20461 1.22960 1.26829 1.32068 1.32830 Alpha virt. eigenvalues -- 1.34879 1.36557 1.38710 1.39147 1.42619 Alpha virt. eigenvalues -- 1.44812 1.46338 1.49750 1.52759 1.62499 Alpha virt. eigenvalues -- 1.84832 1.89489 2.18262 2.27249 2.41551 Alpha virt. eigenvalues -- 2.59984 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.540556 0.395511 0.384516 0.224595 -0.043472 -0.037619 2 H 0.395511 0.497972 -0.029214 -0.044522 -0.000699 0.003330 3 H 0.384516 -0.029214 0.504812 -0.035824 -0.002624 -0.002848 4 C 0.224595 -0.044522 -0.035824 5.576415 0.394843 0.373230 5 H -0.043472 -0.000699 -0.002624 0.394843 0.492229 -0.020796 6 H -0.037619 0.003330 -0.002848 0.373230 -0.020796 0.490530 7 C -0.079825 -0.001518 0.003767 0.249445 -0.042164 -0.052048 8 H 0.000191 0.001466 -0.000306 -0.055760 0.003005 0.004070 9 C 0.006471 0.000175 -0.000084 -0.129121 -0.007820 0.000614 10 H 0.000671 0.000024 -0.000023 -0.018401 0.001828 0.004313 11 H -0.000288 -0.000004 0.000002 0.007902 0.000228 -0.000033 12 C 0.267241 -0.044248 -0.045345 -0.096141 0.004029 -0.000540 13 H -0.055993 0.002682 -0.002108 0.003628 -0.000060 0.000023 14 C -0.126411 -0.014650 0.006974 0.009525 -0.000663 -0.000370 15 H 0.008430 0.000046 -0.000217 0.000069 0.000008 -0.000003 16 H -0.008131 -0.000048 0.000169 -0.003740 -0.000519 0.000839 7 8 9 10 11 12 1 C -0.079825 0.000191 0.006471 0.000671 -0.000288 0.267241 2 H -0.001518 0.001466 0.000175 0.000024 -0.000004 -0.044248 3 H 0.003767 -0.000306 -0.000084 -0.000023 0.000002 -0.045345 4 C 0.249445 -0.055760 -0.129121 -0.018401 0.007902 -0.096141 5 H -0.042164 0.003005 -0.007820 0.001828 0.000228 0.004029 6 H -0.052048 0.004070 0.000614 0.004313 -0.000033 -0.000540 7 C 5.927228 0.381998 0.348179 -0.097761 -0.077226 0.011853 8 H 0.381998 0.462099 -0.055631 0.006078 0.001275 0.006256 9 C 0.348179 -0.055631 5.451208 0.395250 0.369978 -0.000526 10 H -0.097761 0.006078 0.395250 0.563327 -0.040886 0.000017 11 H -0.077226 0.001275 0.369978 -0.040886 0.498115 0.000003 12 C 0.011853 0.006256 -0.000526 0.000017 0.000003 5.506734 13 H -0.000588 -0.000201 0.000007 0.000000 0.000000 0.392604 14 C -0.122921 -0.069236 0.005562 -0.000364 0.000025 0.368654 15 H 0.002699 0.005362 -0.000069 0.000002 0.000000 -0.059552 16 H -0.069947 -0.053011 0.005874 -0.000103 -0.000538 -0.081731 13 14 15 16 1 C -0.055993 -0.126411 0.008430 -0.008131 2 H 0.002682 -0.014650 0.000046 -0.000048 3 H -0.002108 0.006974 -0.000217 0.000169 4 C 0.003628 0.009525 0.000069 -0.003740 5 H -0.000060 -0.000663 0.000008 -0.000519 6 H 0.000023 -0.000370 -0.000003 0.000839 7 C -0.000588 -0.122921 0.002699 -0.069947 8 H -0.000201 -0.069236 0.005362 -0.053011 9 C 0.000007 0.005562 -0.000069 0.005874 10 H 0.000000 -0.000364 0.000002 -0.000103 11 H 0.000000 0.000025 0.000000 -0.000538 12 C 0.392604 0.368654 -0.059552 -0.081731 13 H 0.492079 -0.064694 -0.008415 0.007047 14 C -0.064694 5.734490 0.378163 0.423189 15 H -0.008415 0.378163 0.502386 -0.040070 16 H 0.007047 0.423189 -0.040070 0.507304 Mulliken charges: 1 1 C -0.476441 2 H 0.233697 3 H 0.218353 4 C -0.456142 5 H 0.222648 6 H 0.237309 7 C -0.381170 8 H 0.362346 9 C -0.390065 10 H 0.186029 11 H 0.241448 12 C -0.229306 13 H 0.233989 14 C -0.527271 15 H 0.211162 16 H 0.313415 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024392 4 C 0.003816 7 C -0.018824 9 C 0.037412 12 C 0.004683 14 C -0.002695 Electronic spatial extent (au): = 648.9064 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1923 Y= 1.1678 Z= 1.0526 Tot= 1.5839 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5834 YY= -41.1827 ZZ= -40.6331 XY= -1.0156 XZ= 1.2044 YZ= -1.1575 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5497 YY= -1.0496 ZZ= -0.5000 XY= -1.0156 XZ= 1.2044 YZ= -1.1575 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.9846 YYY= 6.8123 ZZZ= 2.6866 XYY= 0.8198 XXY= 4.4347 XXZ= 8.1881 XZZ= -1.5729 YZZ= 2.0586 YYZ= 2.1836 XYZ= -0.6577 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.6425 YYYY= -248.4387 ZZZZ= -73.2563 XXXY= -12.9317 XXXZ= -2.9172 YYYX= -0.3121 YYYZ= -4.1559 ZZZX= 4.4866 ZZZY= -2.4365 XXYY= -145.7449 XXZZ= -113.8289 YYZZ= -53.4676 XXYZ= -7.1777 YYXZ= 2.1458 ZZXY= -0.4765 N-N= 2.287352108646D+02 E-N=-9.958472723248D+02 KE= 2.319671989015D+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 -0.012072418 0.052517224 0.000676755 2 1 0.001272465 -0.008342076 -0.005055903 3 1 0.008291912 0.004369496 -0.008696493 4 6 -0.014879430 -0.019918087 -0.014615312 5 1 0.008714918 0.000856512 0.002186902 6 1 -0.004083147 0.011697073 -0.001645439 7 6 -0.018786421 0.108643965 0.028583750 8 1 0.028123471 -0.033510720 0.027254783 9 6 0.085608889 -0.011985644 -0.024219211 10 1 0.016575771 0.014044806 0.013627082 11 1 -0.025942616 -0.006877281 0.063149893 12 6 0.042079350 -0.075927591 0.014302334 13 1 -0.028826857 0.034102678 -0.018046017 14 6 0.009479489 -0.049219094 -0.088493971 15 1 -0.042193693 0.000745835 0.019014907 16 1 -0.053361685 -0.021197096 -0.008024062 ------------------------------------------------------------------- Cartesian Forces: Max 0.108643965 RMS 0.035117712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.306499634 RMS 0.080529491 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 0.02681 0.02681 Eigenvalues --- 0.03685 0.03685 0.04356 0.04356 0.05410 Eigenvalues --- 0.05410 0.06779 0.06779 0.08669 0.08669 Eigenvalues --- 0.11639 0.11639 0.12376 0.12376 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.23467 0.23467 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=-5.73651534D-01 EMin= 2.36824079D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.387 Iteration 1 RMS(Cart)= 0.25758913 RMS(Int)= 0.01240977 Iteration 2 RMS(Cart)= 0.03748909 RMS(Int)= 0.00094101 Iteration 3 RMS(Cart)= 0.00072240 RMS(Int)= 0.00090050 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00090050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00855 0.00000 0.00349 0.00349 2.02550 R2 2.02201 0.01116 0.00000 0.00456 0.00456 2.02657 R3 2.91018 0.13017 0.00000 0.05859 0.05859 2.96877 R4 2.91018 0.08470 0.00000 0.03813 0.03813 2.94830 R5 2.02201 0.00867 0.00000 0.00354 0.00354 2.02555 R6 2.02201 0.01198 0.00000 0.00489 0.00489 2.02690 R7 2.91018 0.02171 0.00000 0.00977 0.00977 2.91995 R8 2.02201 -0.02222 0.00000 -0.00908 -0.00908 2.01293 R9 2.56096 0.06633 0.00000 0.02304 0.02304 2.58400 R10 2.02201 0.01680 0.00000 0.00687 0.00687 2.02887 R11 2.02201 0.01525 0.00000 0.00623 0.00623 2.02824 R12 2.02201 0.00995 0.00000 0.00407 0.00407 2.02607 R13 2.56096 0.00173 0.00000 0.00060 0.00060 2.56156 R14 2.02201 0.01223 0.00000 0.00500 0.00500 2.02700 R15 2.02201 -0.04308 0.00000 -0.01761 -0.01761 2.00440 A1 1.91063 0.03770 0.00000 0.01374 0.01183 1.92247 A2 1.91063 -0.02291 0.00000 -0.00462 -0.00592 1.90471 A3 1.91063 -0.08739 0.00000 -0.03958 -0.04252 1.86812 A4 1.91063 -0.13710 0.00000 -0.07158 -0.06997 1.84066 A5 1.91063 -0.09161 0.00000 -0.04616 -0.04382 1.86681 A6 1.91063 0.30131 0.00000 0.14820 0.14847 2.05910 A7 1.91063 -0.09664 0.00000 -0.04803 -0.04716 1.86347 A8 1.91063 -0.06803 0.00000 -0.03057 -0.03122 1.87941 A9 1.91063 0.30650 0.00000 0.15069 0.15134 2.06197 A10 1.91063 0.04012 0.00000 0.01503 0.01279 1.92342 A11 1.91063 -0.10112 0.00000 -0.05012 -0.04927 1.86137 A12 1.91063 -0.08083 0.00000 -0.03701 -0.03797 1.87267 A13 1.91063 0.01415 0.00000 0.00868 0.00863 1.91927 A14 1.91063 0.01286 0.00000 0.00674 0.00670 1.91733 A15 1.91063 0.00134 0.00000 0.00185 0.00177 1.91240 A16 1.91063 0.03129 0.00000 0.01758 0.01714 1.92777 A17 1.91063 0.07609 0.00000 0.04118 0.04075 1.95138 A18 1.91063 -0.01051 0.00000 -0.00336 -0.00417 1.90647 A19 1.91063 -0.02286 0.00000 -0.00612 -0.00525 1.90538 A20 1.91063 0.26221 0.00000 0.12592 0.12578 2.03641 A21 1.91063 -0.11231 0.00000 -0.05550 -0.05663 1.85401 A22 1.91063 0.03305 0.00000 0.01816 0.01787 1.92850 A23 1.91063 0.06173 0.00000 0.03328 0.03298 1.94362 A24 1.91063 -0.01785 0.00000 -0.00791 -0.00846 1.90217 D1 1.04720 -0.01361 0.00000 -0.00865 -0.00970 1.03750 D2 3.14159 -0.06531 0.00000 -0.03837 -0.03873 3.10286 D3 -1.04720 -0.01827 0.00000 -0.01014 -0.01030 -1.05750 D4 -1.04720 0.03820 0.00000 0.02119 0.01978 -1.02742 D5 1.04720 -0.01350 0.00000 -0.00853 -0.00925 1.03795 D6 3.14159 0.03354 0.00000 0.01970 0.01918 -3.12241 D7 -3.14159 0.04985 0.00000 0.03080 0.03168 -3.10991 D8 -1.04720 -0.00186 0.00000 0.00108 0.00265 -1.04454 D9 1.04720 0.04519 0.00000 0.02931 0.03108 1.07828 D10 -1.04720 -0.00022 0.00000 -0.00486 -0.00633 -1.05353 D11 1.04720 0.00880 0.00000 0.00053 0.00035 1.04755 D12 1.04720 -0.06366 0.00000 -0.04054 -0.04053 1.00667 D13 3.14159 -0.05464 0.00000 -0.03515 -0.03385 3.10775 D14 3.14159 -0.10316 0.00000 -0.06572 -0.06619 3.07541 D15 -1.04720 -0.09414 0.00000 -0.06032 -0.05951 -1.10670 D16 -1.04720 -0.02187 0.00000 -0.01411 -0.01434 -1.06154 D17 -3.14159 -0.04005 0.00000 -0.02581 -0.02609 3.11550 D18 3.14159 -0.02927 0.00000 -0.01687 -0.01603 3.12556 D19 1.04720 -0.04745 0.00000 -0.02858 -0.02778 1.01942 D20 1.04720 0.03301 0.00000 0.01807 0.01753 1.06472 D21 -1.04720 0.01483 0.00000 0.00636 0.00578 -1.04142 D22 0.00000 0.01064 0.00000 0.00533 0.00565 0.00565 D23 -2.09440 -0.04223 0.00000 -0.02654 -0.02685 -2.12124 D24 -2.09440 -0.01538 0.00000 -0.01055 -0.01024 -2.10463 D25 2.09440 -0.06825 0.00000 -0.04242 -0.04274 2.05166 D26 -2.09440 -0.07686 0.00000 -0.04602 -0.04532 -2.13971 D27 0.00000 -0.04067 0.00000 -0.02421 -0.02308 -0.02308 D28 0.00000 -0.01306 0.00000 -0.01038 -0.01152 -0.01152 D29 2.09440 0.02313 0.00000 0.01143 0.01072 2.10512 Item Value Threshold Converged? Maximum Force 0.306500 0.000450 NO RMS Force 0.080529 0.000300 NO Maximum Displacement 0.920021 0.001800 NO RMS Displacement 0.288039 0.001200 NO Predicted change in Energy=-2.110724D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.755797 1.999648 0.102882 2 1 0 -2.249969 1.070758 -0.070786 3 1 0 -2.498387 2.708617 -0.659467 4 6 0 -2.237727 2.624401 1.448002 5 1 0 -1.181602 2.768732 1.335385 6 1 0 -2.728805 3.568936 1.578942 7 6 0 -2.437903 1.818052 2.750800 8 1 0 -3.476718 1.657454 2.923176 9 6 0 -1.898402 2.499603 3.806351 10 1 0 -1.473481 3.428391 3.475472 11 1 0 -1.143920 1.924620 4.308465 12 6 0 -4.284654 1.719964 -0.033219 13 1 0 -4.489984 1.359504 -1.021864 14 6 0 -4.815105 0.809638 0.819633 15 1 0 -5.286898 0.015071 0.274987 16 1 0 -4.073078 0.398466 1.456329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071848 0.000000 3 H 1.072414 1.758078 0.000000 4 C 1.571006 2.172712 2.125197 0.000000 5 H 2.142112 2.449866 2.391019 1.071874 0.000000 6 H 2.154564 3.031795 2.409090 1.072590 1.758830 7 C 2.673108 2.924913 3.525151 1.545171 2.117897 8 H 2.931021 3.288303 3.859716 2.155510 3.003927 9 C 3.834157 4.146973 4.510787 2.385901 2.586872 10 H 3.880722 4.328662 4.320443 2.311083 2.258388 11 H 4.504520 4.596767 5.208606 3.141393 3.090816 12 C 1.560176 2.136076 2.135502 2.683641 3.549918 13 H 2.163849 2.450630 2.432672 3.573914 4.299760 14 C 2.484070 2.727810 3.340814 3.214201 4.160095 15 H 3.220968 3.233724 3.988005 4.181150 5.055744 16 H 2.476051 2.471392 3.506143 2.885025 3.740778 6 7 8 9 10 6 H 0.000000 7 C 2.126846 0.000000 8 H 2.453590 1.065195 0.000000 9 C 2.606606 1.367392 1.995067 0.000000 10 H 2.278687 2.012077 2.730240 1.073633 0.000000 11 H 3.558922 2.027823 2.726233 1.073297 1.750376 12 C 2.904897 3.342285 3.065443 4.587409 4.809608 13 H 3.840251 4.319062 4.083972 5.597122 5.797035 14 C 3.541599 3.224499 2.633432 4.503734 5.007774 15 H 4.568818 4.182961 3.603759 5.488655 6.036225 16 H 3.445865 2.522831 2.022953 3.829699 4.473845 11 12 13 14 15 11 H 0.000000 12 C 5.362490 0.000000 13 H 6.318853 1.072152 0.000000 14 C 5.185820 1.355517 1.949145 0.000000 15 H 6.089301 2.001536 2.030861 1.072644 0.000000 16 H 4.363919 2.002467 2.690510 1.060683 1.736640 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.860008 1.048167 0.271171 2 1 0 0.965478 0.959057 1.334089 3 1 0 1.099032 2.045776 -0.041427 4 6 0 -0.647943 0.837896 -0.116038 5 1 0 -1.207499 1.594096 0.397745 6 1 0 -0.733409 0.970412 -1.176974 7 6 0 -1.308094 -0.514955 0.232599 8 1 0 -0.799849 -1.306990 -0.266407 9 6 0 -2.621578 -0.502368 -0.147348 10 1 0 -2.872494 0.438796 -0.598945 11 1 0 -3.278320 -0.682731 0.682186 12 6 0 1.920090 0.102711 -0.374188 13 1 0 2.899994 0.410605 -0.066781 14 6 0 1.824750 -1.215124 -0.071451 15 1 0 2.738239 -1.566723 0.367276 16 1 0 1.025435 -1.400268 0.600759 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2528209 2.0166800 1.6650426 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 218.3847069546 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= 9.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411hexadienegauche5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998983 -0.008663 0.000485 -0.044245 Ang= -5.17 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723356. 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) = -231.456383252 A.U. after 15 cycles NFock= 15 Conv=0.82D-08 -V/T= 2.0002 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 -0.018920770 0.036948807 0.019326630 2 1 0.002874894 -0.006533481 -0.005206072 3 1 0.008467972 0.001315713 -0.008048862 4 6 -0.021334456 -0.018504508 -0.015079202 5 1 0.006359747 0.004691957 -0.001841373 6 1 -0.001511230 0.011596742 -0.002050109 7 6 -0.043112098 0.083004255 -0.011210067 8 1 -0.006309096 -0.064829004 -0.002406244 9 6 0.070167870 -0.022563720 -0.036593972 10 1 0.016964238 0.008587926 0.004765622 11 1 -0.023893118 0.000210229 0.058795668 12 6 0.032990014 -0.074202187 0.018747632 13 1 -0.018863941 0.038868704 -0.019971654 14 6 0.047317782 -0.006673617 -0.053497799 15 1 -0.036107917 0.002822891 0.015040168 16 1 -0.015089891 0.005259294 0.039229632 ------------------------------------------------------------------- Cartesian Forces: Max 0.083004255 RMS 0.030801840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065512298 RMS 0.021074321 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= -9.27D-02 DEPred=-2.11D-01 R= 4.39D-01 Trust test= 4.39D-01 RLast= 3.36D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Linear search step of 0.351 exceeds DXMaxT= 0.300 but not scaled. Quartic linear search produced a step of 1.17040. Iteration 1 RMS(Cart)= 0.28793105 RMS(Int)= 0.01584074 Iteration 2 RMS(Cart)= 0.04999514 RMS(Int)= 0.00233321 Iteration 3 RMS(Cart)= 0.00143897 RMS(Int)= 0.00227274 Iteration 4 RMS(Cart)= 0.00000333 RMS(Int)= 0.00227274 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00227274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02550 0.00786 0.00409 0.00000 0.00409 2.02959 R2 2.02657 0.00862 0.00534 0.00000 0.00534 2.03191 R3 2.96877 -0.00482 0.06858 0.00000 0.06858 3.03735 R4 2.94830 -0.00392 0.04462 0.00000 0.04462 2.99293 R5 2.02555 0.00709 0.00415 0.00000 0.00415 2.02969 R6 2.02690 0.01065 0.00573 0.00000 0.00573 2.03263 R7 2.91995 0.00717 0.01144 0.00000 0.01144 2.93139 R8 2.01293 0.01554 -0.01063 0.00000 -0.01063 2.00230 R9 2.58400 0.03891 0.02696 0.00000 0.02696 2.61096 R10 2.02887 0.01267 0.00804 0.00000 0.00804 2.03691 R11 2.02824 0.01060 0.00729 0.00000 0.00729 2.03553 R12 2.02607 0.00896 0.00476 0.00000 0.00476 2.03084 R13 2.56156 0.00106 0.00070 0.00000 0.00070 2.56226 R14 2.02700 0.00615 0.00585 0.00000 0.00585 2.03285 R15 2.00440 0.01095 -0.02061 0.00000 -0.02061 1.98379 A1 1.92247 -0.00257 0.01385 0.00000 0.00900 1.93147 A2 1.90471 0.00351 -0.00693 0.00000 -0.01082 1.89389 A3 1.86812 -0.00425 -0.04976 0.00000 -0.05693 1.81119 A4 1.84066 -0.00416 -0.08189 0.00000 -0.07730 1.76336 A5 1.86681 0.00186 -0.05129 0.00000 -0.04515 1.82166 A6 2.05910 0.00519 0.17377 0.00000 0.17382 2.23292 A7 1.86347 -0.00182 -0.05520 0.00000 -0.05292 1.81055 A8 1.87941 -0.00152 -0.03654 0.00000 -0.03847 1.84095 A9 2.06197 0.00282 0.17713 0.00000 0.17828 2.24025 A10 1.92342 -0.00183 0.01497 0.00000 0.00935 1.93278 A11 1.86137 -0.00020 -0.05766 0.00000 -0.05541 1.80596 A12 1.87267 0.00223 -0.04444 0.00000 -0.04698 1.82569 A13 1.91927 -0.00550 0.01011 0.00000 0.01000 1.92927 A14 1.91733 0.02691 0.00784 0.00000 0.00773 1.92506 A15 1.91240 0.01777 0.00207 0.00000 0.00187 1.91428 A16 1.92777 0.01736 0.02005 0.00000 0.01885 1.94662 A17 1.95138 0.06551 0.04769 0.00000 0.04654 1.99793 A18 1.90647 -0.00868 -0.00488 0.00000 -0.00686 1.89961 A19 1.90538 -0.00208 -0.00615 0.00000 -0.00449 1.90089 A20 2.03641 0.04873 0.14722 0.00000 0.14662 2.18303 A21 1.85401 0.00410 -0.06628 0.00000 -0.06888 1.78512 A22 1.92850 0.04208 0.02091 0.00000 0.02012 1.94862 A23 1.94362 0.04944 0.03860 0.00000 0.03783 1.98145 A24 1.90217 -0.00039 -0.00991 0.00000 -0.01126 1.89091 D1 1.03750 0.00014 -0.01135 0.00000 -0.01378 1.02371 D2 3.10286 -0.00372 -0.04533 0.00000 -0.04610 3.05677 D3 -1.05750 -0.00001 -0.01206 0.00000 -0.01242 -1.06992 D4 -1.02742 0.00366 0.02315 0.00000 0.01977 -1.00765 D5 1.03795 -0.00021 -0.01082 0.00000 -0.01254 1.02541 D6 -3.12241 0.00350 0.02245 0.00000 0.02114 -3.10128 D7 -3.10991 0.00124 0.03708 0.00000 0.03916 -3.07076 D8 -1.04454 -0.00262 0.00311 0.00000 0.00684 -1.03770 D9 1.07828 0.00109 0.03638 0.00000 0.04052 1.11880 D10 -1.05353 -0.01870 -0.00741 0.00000 -0.01137 -1.06490 D11 1.04755 0.01907 0.00041 0.00000 -0.00025 1.04730 D12 1.00667 -0.02290 -0.04743 0.00000 -0.04750 0.95917 D13 3.10775 0.01487 -0.03961 0.00000 -0.03638 3.07137 D14 3.07541 -0.02357 -0.07747 0.00000 -0.07840 2.99701 D15 -1.10670 0.01420 -0.06965 0.00000 -0.06727 -1.17397 D16 -1.06154 0.01618 -0.01678 0.00000 -0.01726 -1.07880 D17 3.11550 -0.01948 -0.03053 0.00000 -0.03112 3.08438 D18 3.12556 0.01687 -0.01876 0.00000 -0.01673 3.10883 D19 1.01942 -0.01879 -0.03251 0.00000 -0.03059 0.98883 D20 1.06472 0.01797 0.02051 0.00000 0.01912 1.08384 D21 -1.04142 -0.01769 0.00676 0.00000 0.00526 -1.03616 D22 0.00565 0.00439 0.00661 0.00000 0.00735 0.01300 D23 -2.12124 -0.04177 -0.03142 0.00000 -0.03216 -2.15340 D24 -2.10463 -0.01704 -0.01198 0.00000 -0.01125 -2.11588 D25 2.05166 -0.06320 -0.05002 0.00000 -0.05076 2.00090 D26 -2.13971 -0.04736 -0.05304 0.00000 -0.05118 -2.19090 D27 -0.02308 0.01433 -0.02701 0.00000 -0.02413 -0.04721 D28 -0.01152 -0.01490 -0.01348 0.00000 -0.01636 -0.02787 D29 2.10512 0.04678 0.01255 0.00000 0.01070 2.11582 Item Value Threshold Converged? Maximum Force 0.065512 0.000450 NO RMS Force 0.021074 0.000300 NO Maximum Displacement 1.078418 0.001800 NO RMS Displacement 0.328301 0.001200 NO Predicted change in Energy=-1.088449D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.840432 1.950624 0.219041 2 1 0 -2.317732 1.038593 -0.001152 3 1 0 -2.565478 2.723013 -0.476629 4 6 0 -2.260488 2.552491 1.591929 5 1 0 -1.214885 2.690151 1.388492 6 1 0 -2.751740 3.500797 1.719785 7 6 0 -2.272567 1.912115 3.004750 8 1 0 -3.267628 1.755623 3.333470 9 6 0 -1.607488 2.723027 3.904238 10 1 0 -1.241387 3.620305 3.432329 11 1 0 -0.792046 2.243306 4.419203 12 6 0 -4.346960 1.617571 -0.138508 13 1 0 -4.410256 1.367350 -1.181726 14 6 0 -5.086583 0.638445 0.438296 15 1 0 -5.504792 -0.027576 -0.295687 16 1 0 -4.551967 0.066019 1.137258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074012 0.000000 3 H 1.075240 1.767690 0.000000 4 C 1.607296 2.198425 2.097863 0.000000 5 H 2.134695 2.423845 2.303011 1.074068 0.000000 6 H 2.159430 3.035200 2.337494 1.075621 1.768848 7 C 2.843261 3.130580 3.586552 1.551222 2.082384 8 H 3.149634 3.540642 3.993209 2.163861 2.978260 9 C 3.961999 4.312057 4.484389 2.408789 2.546408 10 H 3.958536 4.428606 4.223542 2.359209 2.245698 11 H 4.682191 4.828933 5.229183 3.200842 3.092519 12 C 1.583790 2.114675 2.123677 2.867377 3.645826 13 H 2.183278 2.424973 2.395452 3.703947 4.308854 14 C 2.610571 2.831920 3.396835 3.602951 4.483572 15 H 3.358129 3.373547 4.029646 4.554706 5.350309 16 H 2.706328 2.689552 3.689226 3.411766 4.252682 6 7 8 9 10 6 H 0.000000 7 C 2.098726 0.000000 8 H 2.432232 1.059571 0.000000 9 C 2.585744 1.381661 2.004423 0.000000 10 H 2.286538 2.040606 2.755443 1.077885 0.000000 11 H 3.564904 2.074200 2.746844 1.077156 1.752699 12 C 3.089421 3.777557 3.638496 5.007049 5.138717 13 H 3.964976 4.732131 4.673687 5.963254 6.033825 14 C 3.909829 4.015919 3.597043 5.335011 5.713253 15 H 4.908242 5.010246 4.621200 6.355641 6.736599 16 H 3.921461 3.477249 3.054119 4.835890 5.372173 11 12 13 14 15 11 H 0.000000 12 C 5.813922 0.000000 13 H 6.725262 1.074672 0.000000 14 C 6.071758 1.355889 1.900840 0.000000 15 H 7.042519 2.017868 1.982143 1.075739 0.000000 16 H 5.445066 2.019139 2.662936 1.049778 1.723359 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788917 0.957466 0.246455 2 1 0 0.928860 0.906758 1.310103 3 1 0 0.885535 1.970380 -0.101123 4 6 0 -0.757970 0.666754 -0.079169 5 1 0 -1.281063 1.431565 0.464025 6 1 0 -0.860807 0.814642 -1.139600 7 6 0 -1.580059 -0.614574 0.218586 8 1 0 -1.173038 -1.445677 -0.297449 9 6 0 -2.898407 -0.435594 -0.154123 10 1 0 -3.060477 0.542123 -0.577961 11 1 0 -3.611394 -0.594046 0.637589 12 6 0 2.062373 0.218414 -0.337071 13 1 0 2.944725 0.748640 -0.028471 14 6 0 2.398189 -1.071023 -0.086045 15 1 0 3.400581 -1.152941 0.295679 16 1 0 1.748828 -1.550101 0.585407 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4806809 1.5582108 1.3705106 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 209.9634970367 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= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411hexadienegauche5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999617 -0.010431 0.000109 -0.025614 Ang= -3.17 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722284. 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) = -231.458058672 A.U. after 15 cycles NFock= 15 Conv=0.85D-08 -V/T= 2.0013 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 -0.021507080 0.016757324 0.024274129 2 1 0.005585751 -0.003663871 -0.005107571 3 1 0.007949711 -0.002051600 -0.007556741 4 6 -0.022922950 -0.007711495 -0.011604142 5 1 0.003070690 0.007581531 -0.006598830 6 1 0.001520669 0.011616076 -0.003974442 7 6 -0.039237030 0.075278010 -0.011552909 8 1 -0.011697964 -0.067460612 0.007163117 9 6 0.057163257 -0.029794954 -0.049847022 10 1 0.015325810 0.004529781 -0.000951713 11 1 -0.022699877 0.006282017 0.053387086 12 6 0.018857592 -0.067624517 0.012233926 13 1 -0.006623314 0.046806271 -0.019128082 14 6 0.060574404 0.003759781 -0.037562619 15 1 -0.031370673 0.006574333 0.007684787 16 1 -0.013988997 -0.000878075 0.049141026 ------------------------------------------------------------------- Cartesian Forces: Max 0.075278010 RMS 0.029354902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059585400 RMS 0.020824294 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00246 0.02618 0.02653 Eigenvalues --- 0.02678 0.02684 0.02838 0.03501 0.05115 Eigenvalues --- 0.05141 0.05975 0.06088 0.11430 0.11464 Eigenvalues --- 0.11828 0.13264 0.14091 0.14166 0.15914 Eigenvalues --- 0.16000 0.16000 0.16157 0.21480 0.22441 Eigenvalues --- 0.23339 0.26787 0.28353 0.28519 0.31268 Eigenvalues --- 0.37201 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38390 Eigenvalues --- 0.53845 0.55484 RFO step: Lambda=-1.26960193D-01 EMin= 2.36796045D-03 Quartic linear search produced a step of -0.51935. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.700 Iteration 1 RMS(Cart)= 0.25282740 RMS(Int)= 0.01769108 Iteration 2 RMS(Cart)= 0.04463218 RMS(Int)= 0.00330702 Iteration 3 RMS(Cart)= 0.00067035 RMS(Int)= 0.00328504 Iteration 4 RMS(Cart)= 0.00000303 RMS(Int)= 0.00328504 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00328504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02959 0.00688 -0.00212 0.00984 0.00771 2.03730 R2 2.03191 0.00545 -0.00277 0.00945 0.00668 2.03859 R3 3.03735 -0.02739 -0.03562 -0.03499 -0.07061 2.96675 R4 2.99293 -0.02651 -0.02318 -0.02961 -0.05278 2.94015 R5 2.02969 0.00521 -0.00215 0.00823 0.00608 2.03577 R6 2.03263 0.00907 -0.00297 0.01316 0.01019 2.04281 R7 2.93139 0.00298 -0.00594 0.00741 0.00148 2.93286 R8 2.00230 0.02317 0.00552 0.02782 0.03334 2.03564 R9 2.61096 0.01451 -0.01400 0.02651 0.01251 2.62347 R10 2.03691 0.00939 -0.00417 0.01466 0.01049 2.04740 R11 2.03553 0.00554 -0.00379 0.01084 0.00706 2.04258 R12 2.03084 0.00806 -0.00247 0.01132 0.00885 2.03969 R13 2.56226 -0.00693 -0.00036 -0.00243 -0.00280 2.55946 R14 2.03285 0.00288 -0.00304 0.00586 0.00282 2.03567 R15 1.98379 0.02607 0.01070 0.02722 0.03793 2.02172 A1 1.93147 -0.00802 -0.00468 -0.01413 -0.01937 1.91210 A2 1.89389 0.01113 0.00562 0.01501 0.02027 1.91415 A3 1.81119 0.01231 0.02957 0.01241 0.04193 1.85312 A4 1.76336 0.01159 0.04015 0.01881 0.05965 1.82301 A5 1.82166 0.01193 0.02345 0.02286 0.04694 1.86860 A6 2.23292 -0.03868 -0.09027 -0.05455 -0.14440 2.08852 A7 1.81055 0.00793 0.02748 0.01075 0.03883 1.84939 A8 1.84095 0.01068 0.01998 0.01167 0.03233 1.87328 A9 2.24025 -0.04506 -0.09259 -0.06351 -0.15566 2.08459 A10 1.93278 -0.00798 -0.00486 -0.01166 -0.01725 1.91553 A11 1.80596 0.01787 0.02878 0.02593 0.05437 1.86033 A12 1.82569 0.01705 0.02440 0.02743 0.05159 1.87728 A13 1.92927 -0.00371 -0.00519 0.00371 -0.00614 1.92313 A14 1.92506 0.01795 -0.00401 0.05605 0.04939 1.97445 A15 1.91428 0.01979 -0.00097 0.08143 0.07842 1.99270 A16 1.94662 0.00942 -0.00979 0.04426 0.02891 1.97554 A17 1.99793 0.05290 -0.02417 0.15158 0.12222 2.12014 A18 1.89961 -0.00603 0.00356 0.00460 0.00072 1.90033 A19 1.90089 -0.00458 0.00233 0.01223 0.01289 1.91379 A20 2.18303 -0.00284 -0.07614 0.04011 -0.03657 2.14646 A21 1.78512 0.03053 0.03577 0.08140 0.11737 1.90250 A22 1.94862 0.03332 -0.01045 0.10933 0.08775 2.03637 A23 1.98145 0.04201 -0.01965 0.12488 0.09428 2.07573 A24 1.89091 0.00249 0.00585 0.03654 0.02771 1.91862 D1 1.02371 0.00239 0.00716 0.00613 0.01363 1.03734 D2 3.05677 0.00129 0.02394 0.00255 0.02652 3.08329 D3 -1.06992 0.00097 0.00645 0.00347 0.01009 -1.05983 D4 -1.00765 0.00166 -0.01027 0.00738 -0.00291 -1.01056 D5 1.02541 0.00056 0.00651 0.00380 0.00998 1.03539 D6 -3.10128 0.00024 -0.01098 0.00472 -0.00645 -3.10772 D7 -3.07076 -0.00202 -0.02034 -0.00881 -0.02898 -3.09974 D8 -1.03770 -0.00312 -0.00355 -0.01239 -0.01609 -1.05379 D9 1.11880 -0.00344 -0.02104 -0.01147 -0.03252 1.08628 D10 -1.06490 -0.01996 0.00591 -0.08373 -0.07709 -1.14200 D11 1.04730 0.01797 0.00013 0.08166 0.08120 1.12850 D12 0.95917 -0.01911 0.02467 -0.08526 -0.05958 0.89958 D13 3.07137 0.01882 0.01889 0.08013 0.09871 -3.11310 D14 2.99701 -0.01678 0.04072 -0.07238 -0.03142 2.96559 D15 -1.17397 0.02116 0.03494 0.09301 0.12688 -1.04710 D16 -1.07880 0.01757 0.00896 0.07294 0.08158 -0.99722 D17 3.08438 -0.01680 0.01616 -0.06918 -0.05265 3.03174 D18 3.10883 0.02020 0.00869 0.07648 0.08551 -3.08885 D19 0.98883 -0.01416 0.01589 -0.06564 -0.04873 0.94010 D20 1.08384 0.01504 -0.00993 0.06802 0.05704 1.14088 D21 -1.03616 -0.01932 -0.00273 -0.07410 -0.07719 -1.11335 D22 0.01300 0.00162 -0.00382 0.00017 0.00061 0.01360 D23 -2.15340 -0.03946 0.01670 -0.16121 -0.14481 -2.29821 D24 -2.11588 -0.01850 0.00584 -0.09473 -0.08859 -2.20447 D25 2.00090 -0.05959 0.02636 -0.25611 -0.23400 1.76690 D26 -2.19090 -0.03716 0.02658 -0.16579 -0.14475 -2.33564 D27 -0.04721 0.02358 0.01253 0.06134 0.07688 0.02968 D28 -0.02787 -0.01547 0.00849 -0.03807 -0.03259 -0.06046 D29 2.11582 0.04528 -0.00556 0.18906 0.18904 2.30486 Item Value Threshold Converged? Maximum Force 0.059585 0.000450 NO RMS Force 0.020824 0.000300 NO Maximum Displacement 1.015814 0.001800 NO RMS Displacement 0.286156 0.001200 NO Predicted change in Energy=-8.095616D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.736612 2.006227 0.087816 2 1 0 -2.173503 1.106765 -0.102353 3 1 0 -2.508112 2.741765 -0.667518 4 6 0 -2.251455 2.659595 1.430360 5 1 0 -1.203349 2.869268 1.295996 6 1 0 -2.796323 3.585101 1.553413 7 6 0 -2.377454 1.862250 2.755908 8 1 0 -3.402484 1.575103 2.920987 9 6 0 -1.785536 2.502886 3.835973 10 1 0 -1.346078 3.458630 3.576619 11 1 0 -1.116315 1.980135 4.504700 12 6 0 -4.234906 1.624339 -0.085311 13 1 0 -4.424993 1.357465 -1.113734 14 6 0 -4.869295 0.742565 0.723670 15 1 0 -5.477024 -0.005064 0.241859 16 1 0 -4.328990 0.304823 1.536706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078094 0.000000 3 H 1.078776 1.761987 0.000000 4 C 1.569934 2.183247 2.115116 0.000000 5 H 2.134346 2.450101 2.360943 1.077285 0.000000 6 H 2.155084 3.044933 2.393077 1.081011 1.765290 7 C 2.696005 2.963446 3.537014 1.552003 2.126958 8 H 2.942128 3.297017 3.877934 2.173237 3.025170 9 C 3.898704 4.196437 4.567341 2.455323 2.631474 10 H 4.026762 4.444180 4.458354 2.462640 2.359865 11 H 4.704775 4.806804 5.410085 3.346905 3.330753 12 C 1.555859 2.125454 2.137621 2.702423 3.556430 13 H 2.171461 2.480916 2.406206 3.590574 4.297829 14 C 2.559197 2.842930 3.392255 3.320768 4.276632 15 H 3.402775 3.502555 4.145657 4.349395 5.257117 16 H 2.744034 2.824137 3.756712 3.142039 4.050179 6 7 8 9 10 6 H 0.000000 7 C 2.142350 0.000000 8 H 2.505550 1.077214 0.000000 9 C 2.720837 1.388280 2.076656 0.000000 10 H 2.492503 2.070202 2.864670 1.083436 0.000000 11 H 3.756120 2.159315 2.810474 1.080889 1.760702 12 C 2.932495 3.402831 3.119805 4.706137 5.011954 13 H 3.837786 4.406967 4.167958 5.725235 5.991162 14 C 3.614650 3.404843 2.769993 4.721729 5.284826 15 H 4.668577 4.406204 3.738767 5.730144 6.338968 16 H 3.620714 2.778583 2.094818 4.072747 4.796406 11 12 13 14 15 11 H 0.000000 12 C 5.560612 0.000000 13 H 6.549952 1.079356 0.000000 14 C 5.469244 1.354409 1.987853 0.000000 15 H 6.413159 2.074813 2.191092 1.077230 0.000000 16 H 4.683689 2.093063 2.853437 1.069848 1.758022 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.838675 1.065451 0.272198 2 1 0 0.921631 1.019489 1.346113 3 1 0 1.063004 2.065378 -0.064819 4 6 0 -0.654876 0.834586 -0.152887 5 1 0 -1.222489 1.617297 0.322215 6 1 0 -0.705116 0.947220 -1.226840 7 6 0 -1.353488 -0.502701 0.210868 8 1 0 -0.799751 -1.333433 -0.193668 9 6 0 -2.705861 -0.514318 -0.102616 10 1 0 -3.045460 0.406716 -0.561094 11 1 0 -3.447774 -0.844142 0.610899 12 6 0 1.951663 0.134171 -0.288757 13 1 0 2.921609 0.537365 -0.040463 14 6 0 1.965092 -1.204675 -0.084459 15 1 0 2.903823 -1.638440 0.217298 16 1 0 1.163293 -1.652536 0.464279 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1755206 1.8908926 1.5642847 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 214.6084842604 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= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411hexadienegauche5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999799 0.006212 0.000212 0.019050 Ang= 2.30 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722983. 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) = -231.536535394 A.U. after 15 cycles NFock= 15 Conv=0.38D-08 -V/T= 2.0021 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 -0.019084344 0.021218953 0.019291049 2 1 0.002611387 -0.002523141 -0.002937523 3 1 0.004764771 -0.001504039 -0.005236900 4 6 -0.013927895 -0.009317869 -0.002751687 5 1 0.002495993 0.004950640 -0.000725574 6 1 0.000391264 0.005826807 -0.001940122 7 6 -0.029998034 0.079615896 0.019292707 8 1 0.011254717 -0.052023625 -0.001343519 9 6 0.048383431 -0.025549184 -0.054200158 10 1 0.011964616 -0.002136486 -0.001286309 11 1 -0.035574886 -0.000271318 0.033408365 12 6 0.019136541 -0.071760245 0.014995949 13 1 -0.014545261 0.032106785 -0.008173069 14 6 0.045464496 -0.007019365 -0.035733262 15 1 -0.021093064 0.013064906 0.005880200 16 1 -0.012243731 0.015321286 0.021459852 ------------------------------------------------------------------- Cartesian Forces: Max 0.079615896 RMS 0.026006766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.050560510 RMS 0.013302309 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.85D-02 DEPred=-8.10D-02 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 5.93D-01 DXNew= 5.0454D-01 1.7790D+00 Trust test= 9.69D-01 RLast= 5.93D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00246 0.02534 0.02642 Eigenvalues --- 0.02706 0.03122 0.03378 0.03509 0.04649 Eigenvalues --- 0.05239 0.05258 0.05737 0.10145 0.10216 Eigenvalues --- 0.12460 0.13143 0.13412 0.13679 0.15878 Eigenvalues --- 0.15919 0.16002 0.17861 0.19455 0.22219 Eigenvalues --- 0.23111 0.26283 0.28111 0.28693 0.29134 Eigenvalues --- 0.37110 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37478 0.38382 Eigenvalues --- 0.53755 0.59948 RFO step: Lambda=-4.80461303D-02 EMin= 2.36706801D-03 Quartic linear search produced a step of 0.83764. Iteration 1 RMS(Cart)= 0.10349820 RMS(Int)= 0.04297636 Iteration 2 RMS(Cart)= 0.03541623 RMS(Int)= 0.00897520 Iteration 3 RMS(Cart)= 0.00255528 RMS(Int)= 0.00838759 Iteration 4 RMS(Cart)= 0.00003994 RMS(Int)= 0.00838752 Iteration 5 RMS(Cart)= 0.00000059 RMS(Int)= 0.00838752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03730 0.00399 0.00646 0.00253 0.00899 2.04629 R2 2.03859 0.00365 0.00560 0.00215 0.00775 2.04634 R3 2.96675 -0.00926 -0.05914 0.02952 -0.02962 2.93713 R4 2.94015 -0.01144 -0.04421 0.00288 -0.04133 2.89882 R5 2.03577 0.00348 0.00509 0.00291 0.00800 2.04378 R6 2.04281 0.00457 0.00853 0.00047 0.00900 2.05181 R7 2.93286 -0.00383 0.00124 -0.02681 -0.02557 2.90729 R8 2.03564 0.00295 0.02793 -0.03261 -0.00469 2.03095 R9 2.62347 -0.01952 0.01048 -0.08250 -0.07202 2.55145 R10 2.04740 0.00328 0.00879 -0.00607 0.00271 2.05011 R11 2.04258 -0.00123 0.00591 -0.01837 -0.01246 2.03012 R12 2.03969 0.00241 0.00741 -0.00561 0.00180 2.04149 R13 2.55946 -0.02460 -0.00234 -0.06547 -0.06781 2.49165 R14 2.03567 0.00020 0.00236 -0.00592 -0.00356 2.03211 R15 2.02172 0.00386 0.03177 -0.03138 0.00039 2.02211 A1 1.91210 -0.00332 -0.01623 -0.00540 -0.02324 1.88886 A2 1.91415 0.00309 0.01698 -0.00397 0.01188 1.92604 A3 1.85312 0.00129 0.03512 -0.02767 0.00574 1.85885 A4 1.82301 0.00222 0.04996 -0.03992 0.01161 1.83461 A5 1.86860 0.00275 0.03932 -0.03468 0.00660 1.87520 A6 2.08852 -0.00619 -0.12096 0.10533 -0.01509 2.07343 A7 1.84939 0.00327 0.03253 -0.01654 0.01700 1.86639 A8 1.87328 0.00283 0.02708 -0.01431 0.01315 1.88643 A9 2.08459 -0.01244 -0.13039 0.08165 -0.04783 2.03675 A10 1.91553 -0.00362 -0.01445 -0.00445 -0.02101 1.89453 A11 1.86033 0.00410 0.04554 -0.03465 0.01113 1.87146 A12 1.87728 0.00580 0.04322 -0.01571 0.02678 1.90406 A13 1.92313 -0.00079 -0.00514 0.05051 0.03062 1.95375 A14 1.97445 0.00925 0.04137 0.00353 0.03385 2.00830 A15 1.99270 0.01297 0.06569 0.05203 0.10812 2.10082 A16 1.97554 0.00294 0.02422 0.00347 0.01346 1.98900 A17 2.12014 0.02610 0.10238 0.00261 0.09144 2.21159 A18 1.90033 -0.00151 0.00060 0.05431 0.03861 1.93893 A19 1.91379 0.00025 0.01080 0.04732 0.04263 1.95642 A20 2.14646 0.01521 -0.03063 0.10494 0.06124 2.20770 A21 1.90250 0.00736 0.09832 -0.01267 0.07155 1.97405 A22 2.03637 0.01328 0.07350 0.00263 0.04657 2.08293 A23 2.07573 0.01783 0.07897 0.01466 0.06425 2.13997 A24 1.91862 0.00311 0.02321 0.07809 0.06936 1.98797 D1 1.03734 0.00025 0.01141 -0.01082 0.00022 1.03756 D2 3.08329 -0.00093 0.02221 -0.03110 -0.00901 3.07428 D3 -1.05983 0.00033 0.00845 -0.00520 0.00338 -1.05644 D4 -1.01056 0.00147 -0.00244 0.01872 0.01536 -0.99520 D5 1.03539 0.00028 0.00836 -0.00155 0.00613 1.04152 D6 -3.10772 0.00155 -0.00540 0.02435 0.01852 -3.08921 D7 -3.09974 -0.00006 -0.02428 0.03065 0.00693 -3.09281 D8 -1.05379 -0.00124 -0.01348 0.01038 -0.00230 -1.05609 D9 1.08628 0.00002 -0.02724 0.03627 0.01009 1.09637 D10 -1.14200 -0.01395 -0.06458 -0.09068 -0.15604 -1.29804 D11 1.12850 0.01325 0.06802 0.05018 0.11816 1.24666 D12 0.89958 -0.01582 -0.04991 -0.12721 -0.17682 0.72276 D13 -3.11310 0.01138 0.08268 0.01364 0.09738 -3.01572 D14 2.96559 -0.01471 -0.02632 -0.13914 -0.16610 2.79949 D15 -1.04710 0.01249 0.10628 0.00171 0.10810 -0.93900 D16 -0.99722 0.01150 0.06834 0.02327 0.09077 -0.90645 D17 3.03174 -0.01311 -0.04410 -0.09349 -0.13681 2.89492 D18 -3.08885 0.01208 0.07162 0.01922 0.09110 -2.99775 D19 0.94010 -0.01252 -0.04081 -0.09754 -0.13648 0.80362 D20 1.14088 0.01128 0.04778 0.05008 0.09601 1.23690 D21 -1.11335 -0.01333 -0.06466 -0.06669 -0.13157 -1.24492 D22 0.01360 -0.00125 0.00051 -0.10698 -0.09788 -0.08427 D23 -2.29821 -0.03214 -0.12130 -0.20303 -0.32302 -2.62123 D24 -2.20447 -0.01967 -0.07421 -0.22644 -0.30197 -2.50644 D25 1.76690 -0.05056 -0.19601 -0.32250 -0.52710 1.23979 D26 -2.33564 -0.03380 -0.12125 -0.17441 -0.30394 -2.63959 D27 0.02968 0.01164 0.06440 -0.01823 0.04844 0.07811 D28 -0.06046 -0.00973 -0.02730 -0.00987 -0.03944 -0.09990 D29 2.30486 0.03570 0.15835 0.14631 0.31294 2.61780 Item Value Threshold Converged? Maximum Force 0.050561 0.000450 NO RMS Force 0.013302 0.000300 NO Maximum Displacement 0.374460 0.001800 NO RMS Displacement 0.126903 0.001200 NO Predicted change in Energy=-7.839196D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.695898 2.009692 0.083547 2 1 0 -2.053921 1.154879 -0.088859 3 1 0 -2.512736 2.734275 -0.700067 4 6 0 -2.296023 2.728878 1.402106 5 1 0 -1.265804 3.039016 1.291890 6 1 0 -2.914650 3.615405 1.503464 7 6 0 -2.386783 1.901238 2.695811 8 1 0 -3.348484 1.434618 2.807392 9 6 0 -1.761193 2.439571 3.764359 10 1 0 -1.208516 3.345960 3.540857 11 1 0 -1.314471 1.906298 4.582996 12 6 0 -4.137691 1.511640 -0.078620 13 1 0 -4.396041 1.345224 -1.114298 14 6 0 -4.793253 0.724096 0.751155 15 1 0 -5.563655 0.079206 0.367788 16 1 0 -4.383311 0.401857 1.685569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082850 0.000000 3 H 1.082876 1.754588 0.000000 4 C 1.554260 2.181527 2.113321 0.000000 5 H 2.136532 2.465272 2.369726 1.081520 0.000000 6 H 2.154607 3.054592 2.406964 1.085773 1.759455 7 C 2.632724 2.902108 3.498829 1.538472 2.126528 8 H 2.859354 3.184716 3.832734 2.181194 3.034533 9 C 3.821890 4.072273 4.536824 2.439258 2.591881 10 H 3.993859 4.323238 4.478905 2.477442 2.270540 11 H 4.707873 4.789326 5.480159 3.429014 3.480919 12 C 1.533989 2.114115 2.126385 2.658188 3.529718 13 H 2.183309 2.563842 2.376529 3.557648 4.296167 14 C 2.548991 2.897436 3.368623 3.267881 4.253721 15 H 3.468660 3.699167 4.183039 4.332204 5.299619 16 H 2.828245 3.023524 3.824982 3.138813 4.102248 6 7 8 9 10 6 H 0.000000 7 C 2.153764 0.000000 8 H 2.577648 1.074734 0.000000 9 C 2.797265 1.350170 2.108366 0.000000 10 H 2.671042 2.046861 2.961531 1.084872 0.000000 11 H 3.868480 2.170563 2.740886 1.074294 1.780424 12 C 2.902525 3.303776 2.992966 4.612731 5.004540 13 H 3.768411 4.343178 4.060174 5.651665 5.986129 14 C 3.529134 3.310355 2.611572 4.606044 5.244708 15 H 4.561983 4.339587 3.563116 5.618428 6.301372 16 H 3.537940 2.693485 1.842810 3.917799 4.710538 11 12 13 14 15 11 H 0.000000 12 C 5.464155 0.000000 13 H 6.501541 1.080309 0.000000 14 C 5.308722 1.318527 2.005864 0.000000 15 H 6.257939 2.069908 2.272158 1.075348 0.000000 16 H 4.480648 2.098645 2.954549 1.070056 1.798295 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814808 1.074930 0.284770 2 1 0 0.832613 1.068492 1.367454 3 1 0 1.085464 2.067721 -0.052470 4 6 0 -0.633413 0.851643 -0.233423 5 1 0 -1.237929 1.655149 0.164851 6 1 0 -0.620331 0.933214 -1.316049 7 6 0 -1.313481 -0.470036 0.163524 8 1 0 -0.702405 -1.322415 -0.071191 9 6 0 -2.647769 -0.510177 -0.039016 10 1 0 -3.070290 0.429488 -0.378803 11 1 0 -3.366261 -1.075655 0.524997 12 6 0 1.920254 0.115893 -0.174970 13 1 0 2.905540 0.539597 -0.045530 14 6 0 1.906240 -1.199250 -0.081617 15 1 0 2.836227 -1.730740 0.013327 16 1 0 1.057529 -1.742873 0.277804 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1278907 1.9816961 1.6156460 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 217.0829212453 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= 9.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411hexadienegauche5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000885 0.001340 0.000717 Ang= -0.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723118. 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) = -231.615101078 A.U. after 13 cycles NFock= 13 Conv=0.35D-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 -0.010944462 0.014195254 0.006808302 2 1 0.002518778 -0.000127680 -0.000234003 3 1 0.002597447 -0.002233360 -0.003444703 4 6 -0.007957644 -0.008019543 -0.002974152 5 1 0.000015019 0.002940522 -0.000885585 6 1 -0.000398571 0.000272556 -0.000886178 7 6 -0.029703518 0.061542576 0.019814686 8 1 0.019676360 -0.033249755 0.001575399 9 6 0.042346183 -0.018912331 -0.037481603 10 1 0.006682186 -0.004794659 0.003625346 11 1 -0.030680010 0.001453679 0.018296179 12 6 0.021790823 -0.034864699 -0.008595370 13 1 -0.008640041 0.022115126 -0.001310206 14 6 0.011387793 -0.019034032 -0.004365072 15 1 -0.009101274 0.008936969 0.003899739 16 1 -0.009589069 0.009779376 0.006157220 ------------------------------------------------------------------- Cartesian Forces: Max 0.061542576 RMS 0.017830797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.038276117 RMS 0.008498963 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.86D-02 DEPred=-7.84D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 9.70D-01 DXNew= 8.4853D-01 2.9102D+00 Trust test= 1.00D+00 RLast= 9.70D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00246 0.01908 0.02212 Eigenvalues --- 0.02480 0.02725 0.03436 0.03580 0.03674 Eigenvalues --- 0.04129 0.05229 0.05289 0.09774 0.10140 Eigenvalues --- 0.13066 0.13343 0.13796 0.14715 0.15916 Eigenvalues --- 0.15974 0.16402 0.17773 0.20206 0.22125 Eigenvalues --- 0.23037 0.26139 0.28273 0.28704 0.29553 Eigenvalues --- 0.37097 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37268 0.37453 0.38809 Eigenvalues --- 0.55056 0.59332 RFO step: Lambda=-3.64212530D-02 EMin= 2.35742045D-03 Quartic linear search produced a step of 1.27441. Iteration 1 RMS(Cart)= 0.16802368 RMS(Int)= 0.11106805 Iteration 2 RMS(Cart)= 0.05580703 RMS(Int)= 0.05896975 Iteration 3 RMS(Cart)= 0.03581633 RMS(Int)= 0.02608287 Iteration 4 RMS(Cart)= 0.01721302 RMS(Int)= 0.01845623 Iteration 5 RMS(Cart)= 0.00091773 RMS(Int)= 0.01843452 Iteration 6 RMS(Cart)= 0.00001099 RMS(Int)= 0.01843452 Iteration 7 RMS(Cart)= 0.00000032 RMS(Int)= 0.01843452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04629 0.00163 0.01145 -0.00285 0.00860 2.05489 R2 2.04634 0.00144 0.00988 -0.00452 0.00535 2.05169 R3 2.93713 0.00149 -0.03775 0.04834 0.01060 2.94772 R4 2.89882 -0.00081 -0.05267 0.03008 -0.02259 2.87623 R5 2.04378 0.00095 0.01020 -0.00570 0.00450 2.04828 R6 2.05181 0.00037 0.01147 -0.01082 0.00065 2.05246 R7 2.90729 0.00116 -0.03259 0.02262 -0.00997 2.89732 R8 2.03095 -0.00301 -0.00597 -0.02150 -0.02747 2.00348 R9 2.55145 -0.01269 -0.09178 -0.00984 -0.10162 2.44983 R10 2.05011 -0.00135 0.00346 -0.01622 -0.01276 2.03735 R11 2.03012 0.00046 -0.01588 0.00427 -0.01161 2.01851 R12 2.04149 -0.00008 0.00230 -0.00632 -0.00402 2.03747 R13 2.49165 0.00740 -0.08642 0.07318 -0.01324 2.47841 R14 2.03211 -0.00023 -0.00453 -0.00233 -0.00687 2.02525 R15 2.02211 -0.00124 0.00050 -0.01238 -0.01187 2.01024 A1 1.88886 -0.00074 -0.02962 -0.00598 -0.03616 1.85270 A2 1.92604 -0.00244 0.01514 -0.03134 -0.01859 1.90745 A3 1.85885 -0.00061 0.00731 0.00696 0.01265 1.87151 A4 1.83461 -0.00140 0.01479 -0.03019 -0.01454 1.82008 A5 1.87520 -0.00350 0.00842 -0.05520 -0.04611 1.82909 A6 2.07343 0.00803 -0.01924 0.10662 0.08655 2.15998 A7 1.86639 -0.00308 0.02167 -0.06098 -0.03912 1.82727 A8 1.88643 -0.00188 0.01676 -0.02268 -0.00707 1.87936 A9 2.03675 0.00728 -0.06096 0.12447 0.06334 2.10010 A10 1.89453 0.00015 -0.02677 0.00621 -0.02129 1.87323 A11 1.87146 -0.00187 0.01419 -0.02696 -0.01184 1.85962 A12 1.90406 -0.00096 0.03413 -0.02584 0.00748 1.91154 A13 1.95375 -0.00081 0.03903 0.06170 0.05513 2.00888 A14 2.00830 0.01684 0.04314 0.10445 0.10304 2.11133 A15 2.10082 -0.00302 0.13779 -0.06142 0.03120 2.13202 A16 1.98900 0.01023 0.01716 0.11803 0.09987 2.08886 A17 2.21159 0.00135 0.11653 -0.10959 -0.02831 2.18327 A18 1.93893 -0.00011 0.04920 0.04552 0.05891 1.99785 A19 1.95642 -0.00569 0.05433 -0.04497 -0.03350 1.92291 A20 2.20770 0.01483 0.07804 0.05463 0.09144 2.29914 A21 1.97405 0.00038 0.09119 0.02110 0.07197 2.04602 A22 2.08293 0.00292 0.05934 -0.01848 -0.00948 2.07346 A23 2.13997 0.00717 0.08188 0.01041 0.04195 2.18192 A24 1.98797 -0.00126 0.08839 0.00176 0.03981 2.02778 D1 1.03756 -0.00031 0.00029 0.01761 0.01757 1.05513 D2 3.07428 -0.00268 -0.01148 -0.01822 -0.02943 3.04485 D3 -1.05644 -0.00024 0.00431 0.01865 0.02346 -1.03298 D4 -0.99520 0.00252 0.01957 0.05644 0.07540 -0.91980 D5 1.04152 0.00014 0.00781 0.02061 0.02840 1.06992 D6 -3.08921 0.00259 0.02360 0.05748 0.08129 -3.00792 D7 -3.09281 0.00312 0.00884 0.08499 0.09334 -2.99946 D8 -1.05609 0.00074 -0.00293 0.04915 0.04634 -1.00975 D9 1.09637 0.00319 0.01286 0.08603 0.09923 1.19561 D10 -1.29804 -0.00861 -0.19886 -0.03328 -0.22765 -1.52570 D11 1.24666 0.00817 0.15059 0.02595 0.17345 1.42012 D12 0.72276 -0.01145 -0.22534 -0.06329 -0.28442 0.43834 D13 -3.01572 0.00533 0.12410 -0.00406 0.11668 -2.89904 D14 2.79949 -0.01078 -0.21168 -0.07668 -0.28570 2.51379 D15 -0.93900 0.00601 0.13776 -0.01744 0.11541 -0.82359 D16 -0.90645 0.00523 0.11568 -0.00185 0.11499 -0.79146 D17 2.89492 -0.00990 -0.17436 -0.10971 -0.28554 2.60938 D18 -2.99775 0.00592 0.11610 0.01700 0.13437 -2.86338 D19 0.80362 -0.00920 -0.17393 -0.09086 -0.26616 0.53746 D20 1.23690 0.00728 0.12236 0.03815 0.16204 1.39894 D21 -1.24492 -0.00784 -0.16767 -0.06971 -0.23849 -1.48340 D22 -0.08427 0.00234 -0.12474 0.03585 -0.08310 -0.16737 D23 -2.62123 -0.01994 -0.41165 -0.09292 -0.50390 -3.12512 D24 -2.50644 -0.01600 -0.38483 -0.13926 -0.52476 -3.03120 D25 1.23979 -0.03828 -0.67174 -0.26803 -0.94556 0.29424 D26 -2.63959 -0.01952 -0.38735 0.00735 -0.38827 -3.02786 D27 0.07811 0.00482 0.06173 -0.01011 0.04305 0.12116 D28 -0.09990 -0.00425 -0.05026 0.04850 0.00681 -0.09309 D29 2.61780 0.02010 0.39882 0.03104 0.43813 3.05593 Item Value Threshold Converged? Maximum Force 0.038276 0.000450 NO RMS Force 0.008499 0.000300 NO Maximum Displacement 0.749601 0.001800 NO RMS Displacement 0.208721 0.001200 NO Predicted change in Energy=-6.862895D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.719327 1.962398 0.147008 2 1 0 -1.965346 1.192078 0.003609 3 1 0 -2.573956 2.680229 -0.654459 4 6 0 -2.396140 2.764425 1.445272 5 1 0 -1.417646 3.194884 1.266124 6 1 0 -3.103869 3.585723 1.510383 7 6 0 -2.316904 2.047836 2.798384 8 1 0 -3.102075 1.361874 2.990677 9 6 0 -1.530738 2.477083 3.735579 10 1 0 -0.811844 3.250212 3.516942 11 1 0 -1.413147 2.022057 4.694779 12 6 0 -4.072571 1.327722 -0.140227 13 1 0 -4.299337 1.395536 -1.192107 14 6 0 -4.862336 0.584361 0.597182 15 1 0 -5.734975 0.154439 0.147472 16 1 0 -4.712217 0.370995 1.628469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087402 0.000000 3 H 1.085709 1.737255 0.000000 4 C 1.559868 2.176293 2.108928 0.000000 5 H 2.113249 2.430052 2.300123 1.083900 0.000000 6 H 2.154496 3.048958 2.405674 1.086118 1.748076 7 C 2.683102 2.943922 3.519676 1.533196 2.114758 8 H 2.931480 3.200556 3.912031 2.203127 3.028417 9 C 3.815165 3.970859 4.516858 2.465156 2.574147 10 H 4.080860 4.232020 4.564045 2.652886 2.331574 11 H 4.732007 4.795922 5.513168 3.475153 3.623703 12 C 1.522034 2.116479 2.083161 2.718151 3.537336 13 H 2.147322 2.630332 2.217305 3.528708 4.193411 14 C 2.587301 3.018973 3.346035 3.399126 4.373580 15 H 3.516084 3.912479 4.124894 4.432170 5.397687 16 H 2.949390 3.295398 3.887992 3.335608 4.354290 6 7 8 9 10 6 H 0.000000 7 C 2.154845 0.000000 8 H 2.671475 1.060196 0.000000 9 C 2.941993 1.296397 2.065834 0.000000 10 H 3.064674 2.056025 3.014620 1.078118 0.000000 11 H 3.929883 2.100895 2.488431 1.068149 1.804780 12 C 2.959978 3.498051 3.278046 4.775334 5.263383 13 H 3.678249 4.503282 4.350890 5.754734 6.146346 14 C 3.596431 3.669641 3.071133 4.952925 5.660233 15 H 4.533647 4.721811 4.058802 5.995398 6.721187 16 H 3.596555 3.149289 2.330238 4.358592 5.202800 11 12 13 14 15 11 H 0.000000 12 C 5.561648 0.000000 13 H 6.586202 1.078180 0.000000 14 C 5.545645 1.311520 2.043655 0.000000 15 H 6.545548 2.054982 2.322897 1.071715 0.000000 16 H 4.797096 2.110156 3.029159 1.063773 1.812811 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759613 1.018518 0.284264 2 1 0 0.671338 1.078766 1.366401 3 1 0 1.025414 2.015675 -0.053065 4 6 0 -0.649855 0.765922 -0.334431 5 1 0 -1.240753 1.622516 -0.031239 6 1 0 -0.548329 0.809060 -1.414932 7 6 0 -1.454465 -0.479636 0.055285 8 1 0 -0.903749 -1.385507 0.066395 9 6 0 -2.750664 -0.459996 0.066466 10 1 0 -3.271428 0.476962 -0.048669 11 1 0 -3.374935 -1.282414 0.340064 12 6 0 1.982676 0.165753 -0.021506 13 1 0 2.867378 0.781331 -0.050493 14 6 0 2.154705 -1.134031 -0.053933 15 1 0 3.144438 -1.520511 -0.194058 16 1 0 1.378568 -1.855060 0.042717 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6727209 1.7783040 1.4994701 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 214.6691773284 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= 8.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411hexadienegauche5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 0.000597 0.003522 -0.013262 Ang= 1.57 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722830. 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) = -231.671369731 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0015 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 0.003697111 0.000592923 0.001471423 2 1 0.000769414 0.000272259 0.001346531 3 1 0.003461940 -0.000775463 -0.000159042 4 6 -0.000713359 -0.004341379 -0.001211474 5 1 -0.000429149 0.003973564 0.000064306 6 1 -0.001294643 -0.001507676 0.002262985 7 6 -0.032400015 0.014560260 -0.028270166 8 1 -0.000860880 -0.015504270 0.002902720 9 6 0.036227071 0.000855360 0.010211267 10 1 -0.000818980 0.000417373 0.002329240 11 1 -0.008667412 0.000037874 0.005346487 12 6 0.011244656 -0.002797436 -0.005552481 13 1 -0.005399849 0.002855385 0.001532350 14 6 -0.004958568 0.002917591 -0.000734847 15 1 -0.002301891 -0.002268618 0.001847840 16 1 0.002444554 0.000712253 0.006612859 ------------------------------------------------------------------- Cartesian Forces: Max 0.036227071 RMS 0.009373628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.029581061 RMS 0.007183976 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.63D-02 DEPred=-6.86D-02 R= 8.20D-01 TightC=F SS= 1.41D+00 RLast= 1.56D+00 DXNew= 1.4270D+00 4.6727D+00 Trust test= 8.20D-01 RLast= 1.56D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00239 0.00248 0.01398 0.01651 Eigenvalues --- 0.02317 0.02721 0.02845 0.02983 0.03281 Eigenvalues --- 0.03842 0.05134 0.05247 0.10400 0.10974 Eigenvalues --- 0.13471 0.13864 0.15546 0.15977 0.16015 Eigenvalues --- 0.16236 0.16575 0.18186 0.20174 0.22199 Eigenvalues --- 0.22649 0.26938 0.28338 0.28809 0.29971 Eigenvalues --- 0.37085 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37255 0.37269 0.37449 0.39180 Eigenvalues --- 0.55539 0.60827 RFO step: Lambda=-1.80456094D-02 EMin= 2.36380333D-03 Quartic linear search produced a step of 0.12037. Iteration 1 RMS(Cart)= 0.19417194 RMS(Int)= 0.01616394 Iteration 2 RMS(Cart)= 0.01755315 RMS(Int)= 0.00285964 Iteration 3 RMS(Cart)= 0.00036732 RMS(Int)= 0.00284022 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00284022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05489 0.00016 0.00104 -0.00004 0.00100 2.05589 R2 2.05169 0.00007 0.00064 0.00076 0.00140 2.05309 R3 2.94772 -0.00793 0.00128 -0.03245 -0.03117 2.91655 R4 2.87623 -0.00221 -0.00272 -0.00569 -0.00841 2.86781 R5 2.04828 0.00118 0.00054 0.00322 0.00376 2.05204 R6 2.05246 -0.00016 0.00008 -0.00242 -0.00234 2.05012 R7 2.89732 -0.00711 -0.00120 -0.03091 -0.03211 2.86521 R8 2.00348 0.01120 -0.00331 0.02117 0.01786 2.02134 R9 2.44983 0.02958 -0.01223 0.03609 0.02386 2.47369 R10 2.03735 -0.00072 -0.00154 -0.00582 -0.00736 2.02999 R11 2.01851 0.00383 -0.00140 0.00719 0.00579 2.02430 R12 2.03747 -0.00018 -0.00048 -0.00378 -0.00427 2.03320 R13 2.47841 0.00647 -0.00159 0.00760 0.00600 2.48442 R14 2.02525 0.00201 -0.00083 0.00360 0.00278 2.02802 R15 2.01024 0.00661 -0.00143 0.00906 0.00763 2.01787 A1 1.85270 -0.00330 -0.00435 -0.00543 -0.01096 1.84174 A2 1.90745 0.00556 -0.00224 0.00791 0.00485 1.91230 A3 1.87151 0.00930 0.00152 0.03998 0.03941 1.91092 A4 1.82008 0.00682 -0.00175 0.04085 0.04061 1.86069 A5 1.82909 0.00884 -0.00555 0.04842 0.04388 1.87297 A6 2.15998 -0.02512 0.01042 -0.11774 -0.10722 2.05276 A7 1.82727 0.00589 -0.00471 0.05044 0.04618 1.87345 A8 1.87936 0.00695 -0.00085 0.02664 0.02390 1.90326 A9 2.10010 -0.01885 0.00762 -0.09161 -0.08400 2.01610 A10 1.87323 -0.00268 -0.00256 -0.00051 -0.00402 1.86921 A11 1.85962 0.00639 -0.00143 0.02909 0.02912 1.88874 A12 1.91154 0.00344 0.00090 -0.00421 -0.00406 1.90748 A13 2.00888 0.00063 0.00664 0.01266 0.01053 2.01940 A14 2.11133 0.00774 0.01240 0.05111 0.05460 2.16594 A15 2.13202 -0.00675 0.00376 -0.03168 -0.03706 2.09497 A16 2.08886 0.00593 0.01202 0.04900 0.05380 2.14266 A17 2.18327 -0.00685 -0.00341 -0.05786 -0.06850 2.11478 A18 1.99785 0.00202 0.00709 0.02803 0.02790 2.02575 A19 1.92291 0.01049 -0.00403 0.06522 0.05640 1.97931 A20 2.29914 -0.01424 0.01101 -0.05222 -0.04600 2.25314 A21 2.04602 0.00417 0.00866 -0.00095 0.00291 2.04893 A22 2.07346 0.00582 -0.00114 0.03068 0.02630 2.09975 A23 2.18192 -0.00531 0.00505 -0.04357 -0.04177 2.14016 A24 2.02778 -0.00052 0.00479 0.01345 0.01499 2.04277 D1 1.05513 0.00152 0.00211 0.03396 0.03500 1.09014 D2 3.04485 0.00421 -0.00354 0.06829 0.06464 3.10949 D3 -1.03298 0.00020 0.00282 0.01220 0.01491 -1.01807 D4 -0.91980 -0.00041 0.00908 0.01679 0.02497 -0.89483 D5 1.06992 0.00227 0.00342 0.05112 0.05460 1.12452 D6 -3.00792 -0.00173 0.00979 -0.00497 0.00488 -3.00304 D7 -2.99946 -0.00206 0.01124 -0.00859 0.00270 -2.99676 D8 -1.00975 0.00063 0.00558 0.02575 0.03233 -0.97742 D9 1.19561 -0.00338 0.01194 -0.03035 -0.01740 1.17821 D10 -1.52570 -0.00416 -0.02740 -0.08561 -0.11375 -1.63944 D11 1.42012 -0.00036 0.02088 -0.00543 0.01492 1.43504 D12 0.43834 -0.00008 -0.03424 -0.05357 -0.08706 0.35127 D13 -2.89904 0.00372 0.01405 0.02660 0.04161 -2.85743 D14 2.51379 0.00049 -0.03439 -0.03228 -0.06700 2.44679 D15 -0.82359 0.00429 0.01389 0.04789 0.06167 -0.76192 D16 -0.79146 0.00310 0.01384 0.01942 0.03412 -0.75734 D17 2.60938 -0.00240 -0.03437 -0.10688 -0.14336 2.46602 D18 -2.86338 0.00238 0.01617 -0.01155 0.00613 -2.85725 D19 0.53746 -0.00312 -0.03204 -0.13785 -0.17135 0.36611 D20 1.39894 0.00037 0.01950 -0.02447 -0.00288 1.39606 D21 -1.48340 -0.00514 -0.02871 -0.15077 -0.18036 -1.66376 D22 -0.16737 0.00472 -0.01000 0.08506 0.07321 -0.09416 D23 -3.12512 -0.00315 -0.06065 -0.05075 -0.11323 3.04483 D24 -3.03120 -0.00250 -0.06316 -0.05810 -0.11944 3.13254 D25 0.29424 -0.01037 -0.11381 -0.19391 -0.30589 -0.01165 D26 -3.02786 -0.00205 -0.04674 -0.01974 -0.06649 -3.09435 D27 0.12116 -0.00146 0.00518 -0.11430 -0.10904 0.01212 D28 -0.09309 0.00233 0.00082 0.07021 0.07096 -0.02213 D29 3.05593 0.00293 0.05274 -0.02434 0.02841 3.08434 Item Value Threshold Converged? Maximum Force 0.029581 0.000450 NO RMS Force 0.007184 0.000300 NO Maximum Displacement 0.638893 0.001800 NO RMS Displacement 0.196642 0.001200 NO Predicted change in Energy=-1.161150D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.645534 1.983280 0.086635 2 1 0 -1.859474 1.234431 0.016438 3 1 0 -2.492695 2.645603 -0.760917 4 6 0 -2.435572 2.835602 1.356066 5 1 0 -1.483396 3.346545 1.249023 6 1 0 -3.204363 3.599759 1.400636 7 6 0 -2.416830 2.067112 2.662948 8 1 0 -3.167634 1.312555 2.768233 9 6 0 -1.614593 2.336937 3.661519 10 1 0 -0.840707 3.079517 3.601251 11 1 0 -1.700083 1.820972 4.596386 12 6 0 -3.996796 1.317716 -0.098220 13 1 0 -4.349889 1.342224 -1.114259 14 6 0 -4.732236 0.675862 0.782450 15 1 0 -5.656396 0.218142 0.485560 16 1 0 -4.436230 0.555597 1.801342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087931 0.000000 3 H 1.086451 1.731085 0.000000 4 C 1.543371 2.165697 2.126260 0.000000 5 H 2.135463 2.474212 2.355815 1.085892 0.000000 6 H 2.156825 3.052787 2.467630 1.084878 1.746090 7 C 2.587803 2.829844 3.473221 1.516202 2.123072 8 H 2.813082 3.047911 3.832422 2.202227 3.046600 9 C 3.737340 3.816033 4.519323 2.497557 2.618522 10 H 4.100203 4.158499 4.684641 2.764768 2.453024 11 H 4.610648 4.620104 5.478042 3.474203 3.684991 12 C 1.517582 2.142014 2.113000 2.618463 3.499770 13 H 2.181267 2.737199 2.296261 3.463711 4.221278 14 C 2.558872 3.025150 3.358185 3.204400 4.231454 15 H 3.512854 3.958476 4.177951 4.240588 5.271026 16 H 2.860960 3.207237 3.835443 3.065832 4.100448 6 7 8 9 10 6 H 0.000000 7 C 2.136035 0.000000 8 H 2.665140 1.069649 0.000000 9 C 3.038697 1.309021 2.063797 0.000000 10 H 3.271120 2.095123 3.038201 1.074224 0.000000 11 H 3.954713 2.076654 2.398820 1.071216 1.820098 12 C 2.842928 3.268323 2.983972 4.566108 5.172130 13 H 3.568388 4.304588 4.058615 5.592795 6.129321 14 C 3.356445 3.291345 2.607046 4.557182 5.372820 15 H 4.276116 4.319085 3.549968 5.559873 6.409825 16 H 3.308320 2.665524 1.765559 3.820349 4.747381 11 12 13 14 15 11 H 0.000000 12 C 5.250474 0.000000 13 H 6.313647 1.075923 0.000000 14 C 5.005130 1.314697 2.046396 0.000000 15 H 5.926244 2.074641 2.351583 1.073184 0.000000 16 H 4.110954 2.093386 3.021087 1.067812 1.825914 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.779746 1.070172 0.320299 2 1 0 0.612003 1.117233 1.394190 3 1 0 1.122703 2.061058 0.035869 4 6 0 -0.564535 0.843993 -0.403403 5 1 0 -1.194549 1.702745 -0.191771 6 1 0 -0.392265 0.831000 -1.474437 7 6 0 -1.319591 -0.408154 -0.002292 8 1 0 -0.728583 -1.293979 0.098562 9 6 0 -2.620350 -0.469709 0.131014 10 1 0 -3.254879 0.392971 0.046680 11 1 0 -3.113813 -1.399274 0.330779 12 6 0 1.908894 0.099787 0.026307 13 1 0 2.870924 0.574930 -0.053375 14 6 0 1.871654 -1.210821 -0.070385 15 1 0 2.773110 -1.766947 -0.243081 16 1 0 0.970445 -1.771345 0.047340 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0098831 2.0277026 1.6533560 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 218.4597120817 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= 8.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411hexadienegauche5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 0.000065 0.000629 0.014974 Ang= 1.72 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723147. 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) = -231.679766556 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0015 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 0.002775577 0.000657701 -0.003365850 2 1 -0.001199714 -0.000645533 0.002207384 3 1 -0.000460223 -0.000676152 0.000108161 4 6 0.004473310 -0.001651488 0.002282145 5 1 -0.000736614 0.001525978 0.000594349 6 1 -0.002345205 -0.001226650 -0.000109115 7 6 -0.007384197 0.004502275 -0.008711122 8 1 0.003097038 0.001485455 0.004590520 9 6 0.006237642 -0.000915877 0.006817920 10 1 -0.000901405 0.001380500 -0.000586423 11 1 0.001849286 -0.001982090 0.001523409 12 6 0.001583703 -0.000708073 -0.005355189 13 1 -0.001379636 0.001425300 -0.000503595 14 6 0.000521907 -0.001390711 -0.000360652 15 1 -0.000707423 0.000060645 0.001791676 16 1 -0.005424048 -0.001841282 -0.000923619 ------------------------------------------------------------------- Cartesian Forces: Max 0.008711122 RMS 0.002969169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.015135268 RMS 0.004290125 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -8.40D-03 DEPred=-1.16D-02 R= 7.23D-01 TightC=F SS= 1.41D+00 RLast= 5.70D-01 DXNew= 2.4000D+00 1.7092D+00 Trust test= 7.23D-01 RLast= 5.70D-01 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00241 0.00257 0.01287 0.01535 Eigenvalues --- 0.02701 0.02714 0.02935 0.03482 0.03739 Eigenvalues --- 0.03846 0.05221 0.05306 0.09715 0.10048 Eigenvalues --- 0.12976 0.13302 0.15416 0.15989 0.16030 Eigenvalues --- 0.16340 0.16985 0.18359 0.21381 0.22202 Eigenvalues --- 0.23128 0.27491 0.28482 0.28653 0.34675 Eigenvalues --- 0.37079 0.37201 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37250 0.37336 0.37464 0.43444 Eigenvalues --- 0.55529 0.56466 RFO step: Lambda=-7.16848382D-03 EMin= 2.26218148D-03 Quartic linear search produced a step of -0.15075. Iteration 1 RMS(Cart)= 0.17707400 RMS(Int)= 0.00793323 Iteration 2 RMS(Cart)= 0.01419490 RMS(Int)= 0.00052539 Iteration 3 RMS(Cart)= 0.00009614 RMS(Int)= 0.00052424 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00052424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05589 -0.00056 -0.00015 -0.00170 -0.00185 2.05404 R2 2.05309 -0.00056 -0.00021 -0.00210 -0.00231 2.05079 R3 2.91655 0.00757 0.00470 0.00906 0.01376 2.93031 R4 2.86781 0.00654 0.00127 0.01307 0.01434 2.88216 R5 2.05204 0.00001 -0.00057 0.00084 0.00027 2.05231 R6 2.05012 0.00079 0.00035 0.00031 0.00067 2.05079 R7 2.86521 0.00090 0.00484 -0.01244 -0.00760 2.85761 R8 2.02134 -0.00277 -0.00269 0.00475 0.00205 2.02340 R9 2.47369 0.01001 -0.00360 0.03047 0.02688 2.50057 R10 2.02999 0.00034 0.00111 -0.00209 -0.00098 2.02901 R11 2.02430 0.00214 -0.00087 0.00643 0.00555 2.02986 R12 2.03320 0.00096 0.00064 0.00043 0.00107 2.03427 R13 2.48442 0.00503 -0.00091 0.00733 0.00642 2.49084 R14 2.02802 0.00009 -0.00042 0.00143 0.00101 2.02903 R15 2.01787 -0.00218 -0.00115 0.00124 0.00009 2.01796 A1 1.84174 0.00256 0.00165 0.00445 0.00629 1.84803 A2 1.91230 -0.00516 -0.00073 -0.00887 -0.00972 1.90258 A3 1.91092 -0.00281 -0.00594 0.01740 0.01169 1.92262 A4 1.86069 -0.00368 -0.00612 -0.00065 -0.00691 1.85378 A5 1.87297 -0.00719 -0.00661 -0.01536 -0.02201 1.85096 A6 2.05276 0.01514 0.01616 0.00254 0.01864 2.07140 A7 1.87345 -0.00286 -0.00696 0.00368 -0.00326 1.87019 A8 1.90326 -0.00420 -0.00360 0.00256 -0.00092 1.90234 A9 2.01610 0.01248 0.01266 0.00534 0.01797 2.03406 A10 1.86921 0.00176 0.00061 -0.00135 -0.00062 1.86859 A11 1.88874 -0.00604 -0.00439 -0.01432 -0.01886 1.86988 A12 1.90748 -0.00177 0.00061 0.00343 0.00403 1.91151 A13 2.01940 0.00611 -0.00159 0.04070 0.03740 2.05681 A14 2.16594 -0.00205 -0.00823 0.00300 -0.00688 2.15905 A15 2.09497 -0.00395 0.00559 -0.03261 -0.02862 2.06634 A16 2.14266 -0.00206 -0.00811 0.00479 -0.00267 2.13999 A17 2.11478 0.00196 0.01033 -0.02110 -0.01014 2.10464 A18 2.02575 0.00011 -0.00421 0.01621 0.01265 2.03839 A19 1.97931 -0.00536 -0.00850 0.01085 0.00210 1.98142 A20 2.25314 0.01137 0.00694 0.00455 0.01124 2.26438 A21 2.04893 -0.00593 -0.00044 -0.01086 -0.01154 2.03739 A22 2.09975 -0.00119 -0.00396 0.00559 0.00166 2.10141 A23 2.14016 0.00599 0.00630 0.00757 0.01390 2.15406 A24 2.04277 -0.00476 -0.00226 -0.01318 -0.01541 2.02737 D1 1.09014 0.00052 -0.00528 0.17777 0.17268 1.26282 D2 3.10949 -0.00110 -0.00974 0.17946 0.16975 -3.00395 D3 -1.01807 0.00230 -0.00225 0.18996 0.18779 -0.83029 D4 -0.89483 0.00194 -0.00376 0.17719 0.17353 -0.72130 D5 1.12452 0.00032 -0.00823 0.17888 0.17060 1.29512 D6 -3.00304 0.00372 -0.00073 0.18938 0.18864 -2.81441 D7 -2.99676 0.00430 -0.00041 0.19608 0.19564 -2.80112 D8 -0.97742 0.00269 -0.00487 0.19776 0.19271 -0.78471 D9 1.17821 0.00609 0.00262 0.20826 0.21075 1.38895 D10 -1.63944 0.00074 0.01715 -0.01290 0.00446 -1.63498 D11 1.43504 0.00173 -0.00225 0.07086 0.06884 1.50387 D12 0.35127 -0.00145 0.01312 -0.00709 0.00591 0.35718 D13 -2.85743 -0.00046 -0.00627 0.07667 0.07029 -2.78715 D14 2.44679 -0.00188 0.01010 -0.01831 -0.00832 2.43846 D15 -0.76192 -0.00089 -0.00930 0.06545 0.05606 -0.70587 D16 -0.75734 -0.00084 -0.00514 -0.02434 -0.02872 -0.78606 D17 2.46602 -0.00231 0.02161 -0.17990 -0.15902 2.30700 D18 -2.85725 -0.00090 -0.00092 -0.02194 -0.02208 -2.87933 D19 0.36611 -0.00237 0.02583 -0.17750 -0.15238 0.21373 D20 1.39606 0.00131 0.00043 -0.01427 -0.01314 1.38292 D21 -1.66376 -0.00016 0.02719 -0.16982 -0.14343 -1.80720 D22 -0.09416 0.00214 -0.01104 0.11788 0.10570 0.01154 D23 3.04483 0.00278 0.01707 0.07228 0.08820 3.13303 D24 3.13254 0.00016 0.01801 -0.04734 -0.02819 3.10436 D25 -0.01165 0.00080 0.04611 -0.09294 -0.04569 -0.05734 D26 -3.09435 -0.00128 0.01002 -0.03379 -0.02375 -3.11810 D27 0.01212 0.00015 0.01644 -0.03492 -0.01847 -0.00635 D28 -0.02213 -0.00021 -0.01070 0.05352 0.04281 0.02068 D29 3.08434 0.00122 -0.00428 0.05239 0.04810 3.13244 Item Value Threshold Converged? Maximum Force 0.015135 0.000450 NO RMS Force 0.004290 0.000300 NO Maximum Displacement 0.576917 0.001800 NO RMS Displacement 0.182107 0.001200 NO Predicted change in Energy=-5.100503D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.642034 1.924747 0.158622 2 1 0 -1.860441 1.169677 0.179653 3 1 0 -2.409280 2.569827 -0.682460 4 6 0 -2.524904 2.808432 1.427442 5 1 0 -1.647224 3.435491 1.301161 6 1 0 -3.384001 3.469584 1.477991 7 6 0 -2.367931 2.082279 2.744542 8 1 0 -3.003729 1.241121 2.930782 9 6 0 -1.456738 2.395321 3.651572 10 1 0 -0.762428 3.203586 3.519332 11 1 0 -1.394792 1.850007 4.574937 12 6 0 -3.986528 1.280653 -0.163285 13 1 0 -4.230929 1.297191 -1.211534 14 6 0 -4.866126 0.719006 0.641848 15 1 0 -5.766605 0.287775 0.246820 16 1 0 -4.728740 0.637156 1.697666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086949 0.000000 3 H 1.085229 1.733459 0.000000 4 C 1.550653 2.164257 2.126497 0.000000 5 H 2.139484 2.537155 2.294528 1.086035 0.000000 6 H 2.162816 3.049015 2.535191 1.085230 1.746089 7 C 2.605173 2.769304 3.461755 1.512180 2.105694 8 H 2.878026 2.980088 3.895426 2.223908 3.051398 9 C 3.718476 3.703971 4.440903 2.501678 2.577338 10 H 4.057428 4.061512 4.557283 2.763779 2.399360 11 H 4.589666 4.471935 5.402550 3.478858 3.646243 12 C 1.525171 2.156425 2.102195 2.645915 3.501468 13 H 2.189918 2.751522 2.284278 3.486914 4.190644 14 C 2.575637 3.074227 3.348944 3.234839 4.263252 15 H 3.528513 4.005045 4.164487 4.272728 5.290468 16 H 2.894976 3.288629 3.844491 3.105536 4.181345 6 7 8 9 10 6 H 0.000000 7 C 2.135688 0.000000 8 H 2.687240 1.070735 0.000000 9 C 3.097231 1.323243 2.060315 0.000000 10 H 3.333238 2.106008 3.036625 1.073706 0.000000 11 H 4.021325 2.085976 2.379636 1.074154 1.829306 12 C 2.801472 3.423144 3.246645 4.711206 5.258723 13 H 3.559512 4.442709 4.320642 5.705421 6.168139 14 C 3.234426 3.538476 2.996722 4.846896 5.594050 15 H 4.161309 4.583650 3.968123 5.882945 6.652299 16 H 3.143125 2.959350 2.204771 4.197010 5.063266 11 12 13 14 15 11 H 0.000000 12 C 5.430654 0.000000 13 H 6.467807 1.076490 0.000000 14 C 5.366424 1.318097 2.042743 0.000000 15 H 6.347119 2.079102 2.346064 1.073718 0.000000 16 H 4.567812 2.104306 3.024385 1.067860 1.817741 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712170 1.024411 0.332458 2 1 0 0.464032 1.038119 1.390616 3 1 0 0.988092 2.042880 0.078863 4 6 0 -0.568289 0.707029 -0.482537 5 1 0 -1.199711 1.589793 -0.443716 6 1 0 -0.296714 0.555262 -1.522219 7 6 0 -1.402879 -0.459186 -0.002857 8 1 0 -0.893684 -1.362927 0.262560 9 6 0 -2.715451 -0.406484 0.156350 10 1 0 -3.289177 0.475856 -0.056160 11 1 0 -3.260268 -1.268840 0.492988 12 6 0 1.958921 0.178363 0.095898 13 1 0 2.871156 0.749865 0.089257 14 6 0 2.071946 -1.121122 -0.093688 15 1 0 3.038810 -1.568811 -0.226423 16 1 0 1.238957 -1.789269 -0.099502 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6322300 1.8481393 1.5760340 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 216.1705005465 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= 9.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411hexadienegauche5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999815 0.014155 0.005192 -0.011978 Ang= 2.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723114. 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) = -231.682598003 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0020 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 0.000292959 -0.000092784 -0.001877329 2 1 -0.001598141 -0.001412892 0.000559806 3 1 0.001014611 -0.000249475 -0.000165959 4 6 -0.001373806 0.003160777 0.002408929 5 1 -0.001418590 0.001137875 -0.000413085 6 1 -0.001716139 -0.000891785 -0.000968788 7 6 0.012091498 -0.002153339 0.001416490 8 1 -0.004531316 0.000195622 0.000174850 9 6 -0.008836292 -0.003509107 -0.003365096 10 1 0.000025010 0.000340156 -0.000461358 11 1 0.001877167 0.000795744 -0.000115445 12 6 -0.001575029 0.001176331 0.001125565 13 1 0.001681755 -0.000549627 -0.000921103 14 6 0.004669014 0.000549867 -0.001632362 15 1 -0.000601141 0.000811000 0.000919126 16 1 -0.000001558 0.000691637 0.003315759 ------------------------------------------------------------------- Cartesian Forces: Max 0.012091498 RMS 0.002747420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010270364 RMS 0.002859515 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.83D-03 DEPred=-5.10D-03 R= 5.55D-01 TightC=F SS= 1.41D+00 RLast= 6.52D-01 DXNew= 2.8745D+00 1.9564D+00 Trust test= 5.55D-01 RLast= 6.52D-01 DXMaxT set to 1.96D+00 ITU= 1 1 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00252 0.00291 0.01306 0.01662 Eigenvalues --- 0.02676 0.02774 0.02915 0.03419 0.03738 Eigenvalues --- 0.03816 0.05224 0.05303 0.09883 0.10200 Eigenvalues --- 0.12985 0.13403 0.15384 0.15982 0.16034 Eigenvalues --- 0.16303 0.16782 0.18139 0.21522 0.22233 Eigenvalues --- 0.23071 0.27599 0.28368 0.28705 0.35824 Eigenvalues --- 0.37101 0.37193 0.37227 0.37230 0.37230 Eigenvalues --- 0.37232 0.37244 0.37286 0.37427 0.53859 Eigenvalues --- 0.55546 0.58833 RFO step: Lambda=-2.37571427D-03 EMin= 2.27234742D-03 Quartic linear search produced a step of -0.15722. Iteration 1 RMS(Cart)= 0.08642832 RMS(Int)= 0.00320367 Iteration 2 RMS(Cart)= 0.00672956 RMS(Int)= 0.00013740 Iteration 3 RMS(Cart)= 0.00001963 RMS(Int)= 0.00013709 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05404 -0.00016 0.00029 -0.00048 -0.00019 2.05385 R2 2.05079 0.00020 0.00036 0.00049 0.00085 2.05164 R3 2.93031 -0.00190 -0.00216 -0.00316 -0.00533 2.92498 R4 2.88216 -0.00540 -0.00225 -0.00994 -0.01219 2.86996 R5 2.05231 -0.00044 -0.00004 -0.00051 -0.00056 2.05175 R6 2.05079 0.00077 -0.00010 0.00202 0.00192 2.05271 R7 2.85761 0.00010 0.00119 -0.00080 0.00040 2.85800 R8 2.02340 0.00257 -0.00032 0.00377 0.00345 2.02684 R9 2.50057 -0.00804 -0.00423 -0.00767 -0.01189 2.48867 R10 2.02901 0.00033 0.00015 0.00048 0.00063 2.02964 R11 2.02986 -0.00039 -0.00087 0.00076 -0.00011 2.02974 R12 2.03427 0.00051 -0.00017 0.00128 0.00111 2.03539 R13 2.49084 -0.00200 -0.00101 -0.00065 -0.00166 2.48918 R14 2.02903 -0.00016 -0.00016 -0.00026 -0.00042 2.02861 R15 2.01796 0.00323 -0.00001 0.00511 0.00509 2.02305 A1 1.84803 -0.00106 -0.00099 0.00610 0.00502 1.85305 A2 1.90258 0.00302 0.00153 0.00001 0.00115 1.90373 A3 1.92262 0.00199 -0.00184 -0.00089 -0.00308 1.91954 A4 1.85378 0.00364 0.00109 0.02032 0.02155 1.87533 A5 1.85096 0.00358 0.00346 0.00989 0.01361 1.86457 A6 2.07140 -0.01027 -0.00293 -0.03030 -0.03334 2.03806 A7 1.87019 0.00259 0.00051 0.01124 0.01182 1.88201 A8 1.90234 0.00138 0.00014 -0.00277 -0.00263 1.89971 A9 2.03406 -0.00911 -0.00282 -0.02752 -0.03034 2.00372 A10 1.86859 -0.00107 0.00010 0.00155 0.00156 1.87015 A11 1.86988 0.00338 0.00297 0.00648 0.00949 1.87937 A12 1.91151 0.00333 -0.00063 0.01317 0.01235 1.92386 A13 2.05681 -0.00237 -0.00588 -0.00508 -0.01131 2.04550 A14 2.15905 0.00100 0.00108 0.00689 0.00762 2.16667 A15 2.06634 0.00143 0.00450 0.00028 0.00444 2.07078 A16 2.13999 -0.00189 0.00042 -0.00888 -0.00849 2.13149 A17 2.10464 0.00284 0.00159 0.01323 0.01480 2.11944 A18 2.03839 -0.00094 -0.00199 -0.00413 -0.00615 2.03225 A19 1.98142 0.00274 -0.00033 0.00477 0.00451 1.98593 A20 2.26438 -0.00826 -0.00177 -0.01676 -0.01845 2.24593 A21 2.03739 0.00553 0.00181 0.01203 0.01392 2.05131 A22 2.10141 0.00115 -0.00026 0.00526 0.00468 2.10609 A23 2.15406 -0.00060 -0.00219 0.00399 0.00148 2.15553 A24 2.02737 -0.00050 0.00242 -0.00805 -0.00595 2.02142 D1 1.26282 0.00175 -0.02715 0.15898 0.13179 1.39461 D2 -3.00395 0.00256 -0.02669 0.16534 0.13857 -2.86538 D3 -0.83029 0.00130 -0.02953 0.15985 0.13037 -0.69991 D4 -0.72130 -0.00027 -0.02728 0.14168 0.11430 -0.60699 D5 1.29512 0.00055 -0.02682 0.14804 0.12108 1.41620 D6 -2.81441 -0.00072 -0.02966 0.14256 0.11289 -2.70152 D7 -2.80112 -0.00126 -0.03076 0.13207 0.10140 -2.69972 D8 -0.78471 -0.00044 -0.03030 0.13843 0.10818 -0.67653 D9 1.38895 -0.00171 -0.03313 0.13294 0.09998 1.48894 D10 -1.63498 -0.00061 -0.00070 0.02708 0.02648 -1.60850 D11 1.50387 -0.00064 -0.01082 0.04457 0.03380 1.53768 D12 0.35718 0.00100 -0.00093 0.03903 0.03814 0.39533 D13 -2.78715 0.00097 -0.01105 0.05652 0.04547 -2.74168 D14 2.43846 0.00204 0.00131 0.05408 0.05532 2.49378 D15 -0.70587 0.00201 -0.00881 0.07158 0.06264 -0.64322 D16 -0.78606 -0.00047 0.00452 -0.16395 -0.15942 -0.94548 D17 2.30700 0.00099 0.02500 -0.11232 -0.08725 2.21975 D18 -2.87933 -0.00051 0.00347 -0.16563 -0.16213 -3.04147 D19 0.21373 0.00096 0.02396 -0.11400 -0.08997 0.12376 D20 1.38292 -0.00279 0.00207 -0.17774 -0.17579 1.20714 D21 -1.80720 -0.00133 0.02255 -0.12611 -0.10362 -1.91082 D22 0.01154 -0.00070 -0.01662 -0.02353 -0.04011 -0.02857 D23 3.13303 -0.00003 -0.01387 -0.01022 -0.02405 3.10897 D24 3.10436 0.00068 0.00443 0.02823 0.03262 3.13698 D25 -0.05734 0.00134 0.00718 0.04153 0.04868 -0.00866 D26 -3.11810 -0.00094 0.00373 -0.04464 -0.04094 3.12415 D27 -0.00635 0.00089 0.00290 0.00537 0.00824 0.00189 D28 0.02068 -0.00098 -0.00673 -0.02670 -0.03340 -0.01271 D29 3.13244 0.00086 -0.00756 0.02332 0.01578 -3.13497 Item Value Threshold Converged? Maximum Force 0.010270 0.000450 NO RMS Force 0.002860 0.000300 NO Maximum Displacement 0.270327 0.001800 NO RMS Displacement 0.087108 0.001200 NO Predicted change in Energy=-1.860554D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.619670 1.918107 0.177224 2 1 0 -1.844022 1.161037 0.257570 3 1 0 -2.343840 2.545441 -0.664841 4 6 0 -2.593723 2.805465 1.445180 5 1 0 -1.790275 3.526590 1.329928 6 1 0 -3.522280 3.366460 1.499900 7 6 0 -2.357630 2.057539 2.738312 8 1 0 -3.013969 1.238060 2.957529 9 6 0 -1.421119 2.367230 3.610890 10 1 0 -0.731416 3.173954 3.446349 11 1 0 -1.310790 1.823822 4.530789 12 6 0 -3.945766 1.267104 -0.175151 13 1 0 -4.138906 1.220110 -1.233730 14 6 0 -4.860957 0.773182 0.633264 15 1 0 -5.767720 0.352460 0.241902 16 1 0 -4.770347 0.775294 1.699975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086849 0.000000 3 H 1.085681 1.737019 0.000000 4 C 1.547834 2.162548 2.140617 0.000000 5 H 2.145656 2.597823 2.290893 1.085741 0.000000 6 H 2.159145 3.037076 2.597864 1.086245 1.747677 7 C 2.578232 2.687302 3.437978 1.512390 2.112711 8 H 2.889296 2.943551 3.908949 2.218234 3.063312 9 C 3.664464 3.588664 4.377790 2.501470 2.585184 10 H 3.978672 3.931672 4.460586 2.758378 2.392649 11 H 4.547041 4.357066 5.346260 3.482890 3.657162 12 C 1.518718 2.148447 2.107157 2.611522 3.466509 13 H 2.187709 2.737509 2.302694 3.475270 4.172321 14 C 2.557771 3.064877 3.340936 3.151147 4.182784 15 H 3.516483 4.006176 4.165849 4.188002 5.203746 16 H 2.872316 3.285225 3.822788 2.987340 4.072762 6 7 8 9 10 6 H 0.000000 7 C 2.145542 0.000000 8 H 2.629287 1.072559 0.000000 9 C 3.141595 1.316949 2.058902 0.000000 10 H 3.408027 2.095774 3.032602 1.074042 0.000000 11 H 4.056687 2.088892 2.391460 1.074094 1.826072 12 C 2.718903 3.411046 3.268452 4.681691 5.204170 13 H 3.529841 4.432985 4.339638 5.672089 6.109962 14 C 3.044373 3.513893 3.004943 4.820761 5.543488 15 H 3.963427 4.557200 3.967627 5.856819 6.602550 16 H 2.883026 2.922926 2.209176 4.171713 5.011622 11 12 13 14 15 11 H 0.000000 12 C 5.422076 0.000000 13 H 6.449216 1.077080 0.000000 14 C 5.375707 1.317220 2.051041 0.000000 15 H 6.357962 2.080870 2.362909 1.073495 0.000000 16 H 4.591454 2.106634 3.033678 1.070554 1.816458 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686992 1.022177 0.327048 2 1 0 0.389080 1.016625 1.372255 3 1 0 0.948975 2.049392 0.092746 4 6 0 -0.531825 0.642822 -0.548375 5 1 0 -1.152385 1.527278 -0.655502 6 1 0 -0.181165 0.375374 -1.541068 7 6 0 -1.398697 -0.461004 0.015029 8 1 0 -0.913698 -1.382560 0.271723 9 6 0 -2.701519 -0.365352 0.181942 10 1 0 -3.243054 0.531980 -0.052794 11 1 0 -3.279881 -1.188193 0.558915 12 6 0 1.946472 0.193945 0.141988 13 1 0 2.856625 0.765407 0.213778 14 6 0 2.055369 -1.097544 -0.093093 15 1 0 3.019843 -1.551817 -0.218860 16 1 0 1.214902 -1.753755 -0.188424 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7795915 1.8663728 1.6096802 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 217.1820264200 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= 9.17D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411hexadienegauche5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 0.012327 0.002939 0.000806 Ang= 1.46 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723157. 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) = -231.684589935 A.U. after 11 cycles NFock= 11 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 0.000841721 -0.000523998 -0.002128763 2 1 -0.000754924 -0.000554164 -0.000184486 3 1 0.000258151 -0.000247343 0.000394590 4 6 0.001584014 0.002382042 0.001941506 5 1 -0.000862300 0.000488666 0.000247912 6 1 -0.000256252 -0.001469593 0.000495193 7 6 -0.000483813 0.001045962 0.000789224 8 1 -0.001695778 -0.000997488 -0.000878620 9 6 -0.000292176 -0.001286779 -0.000210682 10 1 0.000030582 0.000550350 0.000063530 11 1 0.000879018 0.000084010 -0.000606518 12 6 -0.001417630 -0.000539231 -0.001093149 13 1 0.000692419 -0.001191584 -0.000020261 14 6 0.000649095 0.002737652 -0.000224803 15 1 0.000238084 -0.000954721 0.000243251 16 1 0.000589789 0.000476218 0.001172074 ------------------------------------------------------------------- Cartesian Forces: Max 0.002737652 RMS 0.001003623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005152658 RMS 0.001382829 Search for a local minimum. Step number 9 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 8 9 DE= -1.99D-03 DEPred=-1.86D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.11D-01 DXNew= 3.2902D+00 1.5320D+00 Trust test= 1.07D+00 RLast= 5.11D-01 DXMaxT set to 1.96D+00 ITU= 1 1 1 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00156 0.00271 0.00386 0.01379 0.01945 Eigenvalues --- 0.02609 0.02796 0.02998 0.03518 0.03765 Eigenvalues --- 0.03968 0.05236 0.05312 0.09691 0.09870 Eigenvalues --- 0.12744 0.13235 0.15304 0.15973 0.16026 Eigenvalues --- 0.16318 0.16910 0.17873 0.21538 0.22397 Eigenvalues --- 0.23092 0.26980 0.28276 0.28868 0.34601 Eigenvalues --- 0.37126 0.37196 0.37227 0.37230 0.37230 Eigenvalues --- 0.37241 0.37278 0.37331 0.37428 0.42956 Eigenvalues --- 0.55673 0.57297 RFO step: Lambda=-2.22104529D-03 EMin= 1.56358146D-03 Quartic linear search produced a step of 0.56204. Iteration 1 RMS(Cart)= 0.15160447 RMS(Int)= 0.01592567 Iteration 2 RMS(Cart)= 0.02543327 RMS(Int)= 0.00041082 Iteration 3 RMS(Cart)= 0.00051667 RMS(Int)= 0.00023768 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00023768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05385 -0.00017 -0.00011 -0.00053 -0.00063 2.05321 R2 2.05164 -0.00038 0.00048 -0.00071 -0.00023 2.05141 R3 2.92498 0.00195 -0.00299 0.01749 0.01449 2.93947 R4 2.86996 -0.00090 -0.00685 0.00272 -0.00413 2.86583 R5 2.05175 -0.00034 -0.00031 -0.00091 -0.00123 2.05053 R6 2.05271 -0.00051 0.00108 -0.00141 -0.00034 2.05237 R7 2.85800 -0.00067 0.00022 -0.00216 -0.00194 2.85606 R8 2.02684 0.00162 0.00194 0.00263 0.00457 2.03141 R9 2.48867 -0.00021 -0.00668 0.00027 -0.00642 2.48225 R10 2.02964 0.00042 0.00036 0.00184 0.00220 2.03185 R11 2.02974 -0.00047 -0.00006 -0.00078 -0.00084 2.02891 R12 2.03539 -0.00005 0.00063 -0.00006 0.00056 2.03595 R13 2.48918 -0.00114 -0.00093 -0.00181 -0.00274 2.48644 R14 2.02861 0.00008 -0.00024 0.00069 0.00045 2.02907 R15 2.02305 0.00122 0.00286 0.00012 0.00298 2.02604 A1 1.85305 -0.00049 0.00282 0.00522 0.00808 1.86113 A2 1.90373 0.00085 0.00065 -0.00719 -0.00748 1.89625 A3 1.91954 0.00060 -0.00173 -0.01493 -0.01744 1.90210 A4 1.87533 0.00192 0.01211 0.01614 0.02848 1.90380 A5 1.86457 0.00152 0.00765 0.00923 0.01728 1.88185 A6 2.03806 -0.00407 -0.01874 -0.00601 -0.02513 2.01293 A7 1.88201 0.00163 0.00664 0.01426 0.02106 1.90307 A8 1.89971 0.00117 -0.00148 -0.00519 -0.00703 1.89268 A9 2.00372 -0.00436 -0.01705 -0.00839 -0.02560 1.97812 A10 1.87015 -0.00043 0.00088 0.00848 0.00931 1.87947 A11 1.87937 0.00161 0.00533 0.00446 0.01001 1.88938 A12 1.92386 0.00063 0.00694 -0.01163 -0.00518 1.91868 A13 2.04550 -0.00140 -0.00636 -0.01155 -0.01842 2.02708 A14 2.16667 -0.00006 0.00428 0.00377 0.00755 2.17422 A15 2.07078 0.00147 0.00249 0.00912 0.01110 2.08188 A16 2.13149 -0.00044 -0.00477 -0.00302 -0.00789 2.12360 A17 2.11944 0.00080 0.00832 0.00854 0.01675 2.13619 A18 2.03225 -0.00036 -0.00346 -0.00547 -0.00903 2.02321 A19 1.98593 0.00250 0.00254 0.01219 0.01472 2.00066 A20 2.24593 -0.00515 -0.01037 -0.01167 -0.02205 2.22389 A21 2.05131 0.00265 0.00783 -0.00049 0.00733 2.05864 A22 2.10609 0.00091 0.00263 0.00790 0.01035 2.11643 A23 2.15553 -0.00111 0.00083 -0.00576 -0.00511 2.15042 A24 2.02142 0.00021 -0.00334 -0.00178 -0.00531 2.01611 D1 1.39461 0.00071 0.07407 0.06691 0.14083 1.53544 D2 -2.86538 0.00169 0.07788 0.08183 0.15951 -2.70587 D3 -0.69991 0.00028 0.07327 0.05632 0.12966 -0.57025 D4 -0.60699 -0.00015 0.06424 0.05594 0.12003 -0.48697 D5 1.41620 0.00082 0.06805 0.07086 0.13871 1.55490 D6 -2.70152 -0.00058 0.06345 0.04535 0.10886 -2.59266 D7 -2.69972 -0.00093 0.05699 0.03558 0.09270 -2.60702 D8 -0.67653 0.00005 0.06080 0.05050 0.11138 -0.56515 D9 1.48894 -0.00136 0.05620 0.02499 0.08154 1.57048 D10 -1.60850 0.00041 0.01488 0.19989 0.21507 -1.39343 D11 1.53768 0.00017 0.01900 0.19333 0.21261 1.75029 D12 0.39533 0.00095 0.02144 0.20353 0.22496 0.62029 D13 -2.74168 0.00071 0.02556 0.19697 0.22250 -2.51918 D14 2.49378 0.00197 0.03109 0.22754 0.25836 2.75215 D15 -0.64322 0.00173 0.03521 0.22098 0.25591 -0.38732 D16 -0.94548 0.00063 -0.08960 -0.02966 -0.11935 -1.06483 D17 2.21975 -0.00009 -0.04904 -0.09734 -0.14643 2.07332 D18 -3.04147 0.00018 -0.09113 -0.04567 -0.13678 3.10494 D19 0.12376 -0.00054 -0.05057 -0.11335 -0.16387 -0.04010 D20 1.20714 -0.00057 -0.09880 -0.05206 -0.15085 1.05629 D21 -1.91082 -0.00128 -0.05824 -0.11975 -0.17793 -2.08875 D22 -0.02857 0.00065 -0.02254 0.04503 0.02251 -0.00606 D23 3.10897 0.00101 -0.01352 0.06139 0.04789 -3.12632 D24 3.13698 -0.00004 0.01834 -0.02331 -0.00500 3.13199 D25 -0.00866 0.00032 0.02736 -0.00695 0.02039 0.01173 D26 3.12415 0.00095 -0.02301 0.02551 0.00249 3.12664 D27 0.00189 0.00030 0.00463 0.00199 0.00661 0.00850 D28 -0.01271 0.00070 -0.01877 0.01871 -0.00005 -0.01276 D29 -3.13497 0.00005 0.00887 -0.00481 0.00407 -3.13090 Item Value Threshold Converged? Maximum Force 0.005153 0.000450 NO RMS Force 0.001383 0.000300 NO Maximum Displacement 0.699136 0.001800 NO RMS Displacement 0.168181 0.001200 NO Predicted change in Energy=-1.876493D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.602130 1.927489 0.205648 2 1 0 -1.812022 1.193043 0.335376 3 1 0 -2.306117 2.558693 -0.626459 4 6 0 -2.692164 2.794026 1.494289 5 1 0 -2.007711 3.631405 1.406272 6 1 0 -3.698188 3.196538 1.568074 7 6 0 -2.348466 2.032020 2.753431 8 1 0 -2.976024 1.190194 2.983803 9 6 0 -1.352607 2.329841 3.556542 10 1 0 -0.695858 3.157812 3.358521 11 1 0 -1.131426 1.755287 4.436140 12 6 0 -3.880834 1.212434 -0.186117 13 1 0 -3.941240 0.938065 -1.226219 14 6 0 -4.895417 0.904285 0.592927 15 1 0 -5.763851 0.405461 0.205752 16 1 0 -4.928374 1.145261 1.637108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086514 0.000000 3 H 1.085562 1.741911 0.000000 4 C 1.555503 2.163534 2.168407 0.000000 5 H 2.167524 2.670341 2.317704 1.085093 0.000000 6 H 2.160562 3.015155 2.675945 1.086068 1.752998 7 C 2.562512 2.615080 3.420940 1.511363 2.118722 8 H 2.898542 2.892935 3.918617 2.207149 3.063617 9 C 3.598845 3.446633 4.296400 2.502552 2.597478 10 H 3.884350 3.774327 4.339578 2.755529 2.399276 11 H 4.482152 4.194711 5.258828 3.488462 3.669850 12 C 1.516531 2.133616 2.118029 2.595792 3.449016 13 H 2.196001 2.652765 2.379028 3.522208 4.233512 14 C 2.540885 3.107578 3.305820 3.039391 4.054326 15 H 3.508995 4.031630 4.157512 4.098882 5.094757 16 H 2.841191 3.377639 3.741358 2.781988 3.842456 6 7 8 9 10 6 H 0.000000 7 C 2.140776 0.000000 8 H 2.559537 1.074975 0.000000 9 C 3.194827 1.313552 2.064535 0.000000 10 H 3.495881 2.089175 3.034978 1.075206 0.000000 11 H 4.109900 2.095060 2.414778 1.073651 1.821554 12 C 2.654658 3.414794 3.296600 4.652744 5.147138 13 H 3.601090 4.423944 4.326604 5.613632 6.039836 14 C 2.763818 3.525127 3.079302 4.833914 5.510280 15 H 3.730013 4.560835 4.013148 5.864308 6.572666 16 H 2.392877 2.947617 2.372188 4.227714 4.992776 11 12 13 14 15 11 H 0.000000 12 C 5.405479 0.000000 13 H 6.373792 1.077377 0.000000 14 C 5.446294 1.315767 2.054480 0.000000 15 H 6.416975 2.085790 2.378260 1.073735 0.000000 16 H 4.756419 2.103807 3.035788 1.072133 1.814967 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648310 1.035007 0.265743 2 1 0 0.280302 1.086550 1.286735 3 1 0 0.893972 2.050874 -0.027702 4 6 0 -0.492859 0.503660 -0.648035 5 1 0 -1.091600 1.341505 -0.990018 6 1 0 -0.045277 0.039493 -1.521970 7 6 0 -1.407115 -0.479417 0.046166 8 1 0 -0.946497 -1.381231 0.406909 9 6 0 -2.694717 -0.297161 0.231327 10 1 0 -3.192997 0.593984 -0.105785 11 1 0 -3.309523 -1.013966 0.742140 12 6 0 1.928858 0.222874 0.243355 13 1 0 2.808572 0.763066 0.551635 14 6 0 2.070184 -1.037612 -0.106569 15 1 0 3.032546 -1.513737 -0.098075 16 1 0 1.254538 -1.650641 -0.435789 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0142789 1.8602258 1.6436683 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 217.9249586986 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411hexadienegauche5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999428 0.033476 0.004413 -0.001839 Ang= 3.88 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723113. 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) = -231.686630426 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000775477 -0.000434040 0.002204096 2 1 0.000625417 0.000225940 -0.001450873 3 1 -0.000416550 0.000537438 0.000770814 4 6 0.000520825 0.001450098 0.000221941 5 1 -0.000748649 -0.000230468 -0.000755448 6 1 0.001429532 0.000876037 0.000166858 7 6 -0.004548147 -0.002692019 -0.001737234 8 1 -0.000300591 -0.000886293 -0.000324526 9 6 0.005216330 0.001334635 0.000558365 10 1 -0.000372457 0.000336586 0.000375004 11 1 -0.001324001 -0.000096139 -0.000086889 12 6 -0.000230086 -0.001010353 -0.001567524 13 1 0.001628065 -0.000786343 0.000435721 14 6 -0.002148315 0.001759171 0.000828074 15 1 0.000832811 -0.000906832 -0.000185370 16 1 0.000611293 0.000522583 0.000546991 ------------------------------------------------------------------- Cartesian Forces: Max 0.005216330 RMS 0.001421390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004181924 RMS 0.001019265 Search for a local minimum. Step number 10 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 9 10 DE= -2.04D-03 DEPred=-1.88D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 7.77D-01 DXNew= 3.2902D+00 2.3310D+00 Trust test= 1.09D+00 RLast= 7.77D-01 DXMaxT set to 2.33D+00 ITU= 1 1 1 1 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00126 0.00267 0.00550 0.01360 0.01990 Eigenvalues --- 0.02608 0.02838 0.03028 0.03477 0.03828 Eigenvalues --- 0.04014 0.05271 0.05386 0.09473 0.09650 Eigenvalues --- 0.12767 0.13058 0.15222 0.15962 0.16022 Eigenvalues --- 0.16333 0.17009 0.18368 0.21726 0.22190 Eigenvalues --- 0.23276 0.26450 0.28397 0.28776 0.33987 Eigenvalues --- 0.37127 0.37165 0.37227 0.37230 0.37232 Eigenvalues --- 0.37253 0.37283 0.37291 0.37441 0.41273 Eigenvalues --- 0.55526 0.58134 RFO step: Lambda=-1.29124069D-03 EMin= 1.26152278D-03 Quartic linear search produced a step of 0.22456. Iteration 1 RMS(Cart)= 0.09570150 RMS(Int)= 0.01464153 Iteration 2 RMS(Cart)= 0.02440477 RMS(Int)= 0.00038191 Iteration 3 RMS(Cart)= 0.00049266 RMS(Int)= 0.00005006 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00005006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05321 0.00013 -0.00014 0.00051 0.00037 2.05358 R2 2.05141 -0.00039 -0.00005 -0.00028 -0.00033 2.05109 R3 2.93947 -0.00125 0.00325 0.00425 0.00751 2.94698 R4 2.86583 -0.00040 -0.00093 -0.00008 -0.00100 2.86482 R5 2.05053 -0.00059 -0.00028 -0.00176 -0.00204 2.04849 R6 2.05237 -0.00099 -0.00008 -0.00167 -0.00175 2.05062 R7 2.85606 -0.00030 -0.00044 0.00099 0.00056 2.85662 R8 2.03141 0.00080 0.00103 0.00084 0.00187 2.03328 R9 2.48225 0.00354 -0.00144 0.00230 0.00086 2.48311 R10 2.03185 -0.00004 0.00049 0.00098 0.00147 2.03332 R11 2.02891 -0.00029 -0.00019 -0.00051 -0.00070 2.02820 R12 2.03595 -0.00031 0.00013 -0.00009 0.00004 2.03598 R13 2.48644 0.00093 -0.00062 0.00123 0.00061 2.48705 R14 2.02907 -0.00019 0.00010 -0.00028 -0.00018 2.02889 R15 2.02604 0.00063 0.00067 0.00014 0.00081 2.02685 A1 1.86113 -0.00017 0.00181 -0.00148 0.00038 1.86151 A2 1.89625 0.00010 -0.00168 -0.00108 -0.00290 1.89336 A3 1.90210 -0.00059 -0.00392 -0.01306 -0.01708 1.88502 A4 1.90380 -0.00035 0.00639 -0.00234 0.00400 1.90781 A5 1.88185 0.00040 0.00388 0.00221 0.00606 1.88791 A6 2.01293 0.00056 -0.00564 0.01464 0.00888 2.02181 A7 1.90307 0.00043 0.00473 -0.00254 0.00226 1.90533 A8 1.89268 0.00188 -0.00158 0.00301 0.00131 1.89400 A9 1.97812 -0.00418 -0.00575 -0.00854 -0.01432 1.96380 A10 1.87947 -0.00103 0.00209 -0.00287 -0.00079 1.87868 A11 1.88938 0.00230 0.00225 0.00975 0.01205 1.90142 A12 1.91868 0.00071 -0.00116 0.00132 0.00002 1.91870 A13 2.02708 0.00016 -0.00414 -0.00504 -0.00920 2.01788 A14 2.17422 -0.00088 0.00169 -0.00047 0.00120 2.17542 A15 2.08188 0.00071 0.00249 0.00554 0.00801 2.08989 A16 2.12360 0.00081 -0.00177 0.00113 -0.00076 2.12284 A17 2.13619 -0.00150 0.00376 0.00034 0.00398 2.14017 A18 2.02321 0.00071 -0.00203 -0.00091 -0.00306 2.02016 A19 2.00066 -0.00036 0.00331 -0.00637 -0.00310 1.99755 A20 2.22389 -0.00147 -0.00495 0.00284 -0.00216 2.22173 A21 2.05864 0.00184 0.00165 0.00356 0.00516 2.06380 A22 2.11643 -0.00020 0.00232 0.00032 0.00264 2.11907 A23 2.15042 -0.00064 -0.00115 -0.00039 -0.00154 2.14888 A24 2.01611 0.00085 -0.00119 0.00019 -0.00101 2.01510 D1 1.53544 -0.00027 0.03163 -0.03729 -0.00569 1.52975 D2 -2.70587 -0.00022 0.03582 -0.04043 -0.00466 -2.71053 D3 -0.57025 -0.00075 0.02912 -0.04229 -0.01316 -0.58340 D4 -0.48697 0.00007 0.02695 -0.03368 -0.00672 -0.49369 D5 1.55490 0.00011 0.03115 -0.03682 -0.00569 1.54922 D6 -2.59266 -0.00041 0.02445 -0.03867 -0.01419 -2.60684 D7 -2.60702 -0.00058 0.02082 -0.04495 -0.02412 -2.63114 D8 -0.56515 -0.00053 0.02501 -0.04809 -0.02309 -0.58823 D9 1.57048 -0.00105 0.01831 -0.04994 -0.03159 1.53889 D10 -1.39343 0.00125 0.04830 0.19968 0.24802 -1.14541 D11 1.75029 0.00086 0.04775 0.18221 0.23003 1.98032 D12 0.62029 0.00096 0.05052 0.19234 0.24281 0.86310 D13 -2.51918 0.00058 0.04997 0.17487 0.22482 -2.29436 D14 2.75215 0.00119 0.05802 0.20091 0.25889 3.01103 D15 -0.38732 0.00081 0.05747 0.18343 0.24090 -0.14642 D16 -1.06483 0.00001 -0.02680 -0.00623 -0.03310 -1.09792 D17 2.07332 -0.00024 -0.03288 0.00205 -0.03086 2.04245 D18 3.10494 0.00055 -0.03072 -0.00436 -0.03506 3.06988 D19 -0.04010 0.00031 -0.03680 0.00393 -0.03283 -0.07293 D20 1.05629 0.00006 -0.03387 -0.00729 -0.04116 1.01513 D21 -2.08875 -0.00018 -0.03996 0.00099 -0.03893 -2.12768 D22 -0.00606 0.00066 0.00505 0.01283 0.01791 0.01185 D23 -3.12632 -0.00047 0.01076 -0.02021 -0.00943 -3.13575 D24 3.13199 0.00041 -0.00112 0.02134 0.02019 -3.13101 D25 0.01173 -0.00072 0.00458 -0.01170 -0.00715 0.00458 D26 3.12664 0.00116 0.00056 0.02180 0.02238 -3.13417 D27 0.00850 0.00027 0.00148 0.01530 0.01680 0.02530 D28 -0.01276 0.00076 -0.00001 0.00383 0.00379 -0.00897 D29 -3.13090 -0.00012 0.00091 -0.00267 -0.00178 -3.13268 Item Value Threshold Converged? Maximum Force 0.004182 0.000450 NO RMS Force 0.001019 0.000300 NO Maximum Displacement 0.505523 0.001800 NO RMS Displacement 0.115911 0.001200 NO Predicted change in Energy=-1.131862D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.613774 1.956449 0.214647 2 1 0 -1.784085 1.262261 0.317877 3 1 0 -2.367935 2.614229 -0.612975 4 6 0 -2.722727 2.794958 1.524989 5 1 0 -2.080669 3.664734 1.445374 6 1 0 -3.743991 3.148088 1.624269 7 6 0 -2.328972 2.005012 2.752202 8 1 0 -2.945373 1.151318 2.973457 9 6 0 -1.311792 2.294288 3.532122 10 1 0 -0.681487 3.145989 3.344864 11 1 0 -1.058039 1.706968 4.393859 12 6 0 -3.846680 1.159989 -0.164633 13 1 0 -3.794406 0.691598 -1.133476 14 6 0 -4.931495 0.977343 0.557803 15 1 0 -5.751434 0.385857 0.196481 16 1 0 -5.069570 1.412772 1.528230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086709 0.000000 3 H 1.085389 1.742177 0.000000 4 C 1.559476 2.165023 2.174725 0.000000 5 H 2.171895 2.670409 2.328708 1.084015 0.000000 6 H 2.164355 3.017323 2.680261 1.085144 1.750876 7 C 2.553949 2.602791 3.420099 1.511658 2.127001 8 H 2.892961 2.900518 3.916125 2.202086 3.065944 9 C 3.579795 3.408740 4.289478 2.503995 2.612242 10 H 3.866135 3.731864 4.334901 2.757142 2.415547 11 H 4.466360 4.163958 5.254268 3.490749 3.684045 12 C 1.516000 2.120747 2.121912 2.605995 3.461887 13 H 2.193439 2.544302 2.449949 3.555285 4.292657 14 C 2.539338 3.169374 3.259135 3.019574 4.017097 15 H 3.508845 4.064809 4.131456 4.091670 5.077921 16 H 2.837608 3.504571 3.650629 2.723623 3.743225 6 7 8 9 10 6 H 0.000000 7 C 2.140358 0.000000 8 H 2.538738 1.075963 0.000000 9 C 3.206940 1.314005 2.070525 0.000000 10 H 3.512745 2.089805 3.040039 1.075986 0.000000 11 H 4.118470 2.097413 2.426586 1.073279 1.820155 12 C 2.676426 3.394912 3.264971 4.623665 5.126325 13 H 3.693514 4.355577 4.218898 5.522661 5.980789 14 C 2.694375 3.555927 3.132145 4.866535 5.525695 15 H 3.701125 4.567999 4.021381 5.871884 6.575333 16 H 2.185797 3.059368 2.582490 4.348971 5.055638 11 12 13 14 15 11 H 0.000000 12 C 5.371737 0.000000 13 H 6.250610 1.077395 0.000000 14 C 5.500123 1.316092 2.057923 0.000000 15 H 6.433605 2.087528 2.385838 1.073642 0.000000 16 H 4.938701 2.103603 3.038226 1.072564 1.814675 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631946 1.045228 0.208824 2 1 0 0.234883 1.183211 1.210940 3 1 0 0.895215 2.031484 -0.160035 4 6 0 -0.491148 0.441684 -0.689150 5 1 0 -1.079878 1.247453 -1.112497 6 1 0 -0.025546 -0.092357 -1.511070 7 6 0 -1.407413 -0.486379 0.075223 8 1 0 -0.942389 -1.366148 0.484438 9 6 0 -2.692225 -0.282245 0.260154 10 1 0 -3.190124 0.581968 -0.143550 11 1 0 -3.312199 -0.961309 0.813716 12 6 0 1.903048 0.226187 0.317128 13 1 0 2.708267 0.719045 0.836256 14 6 0 2.105971 -0.994276 -0.131637 15 1 0 3.048209 -1.490833 0.003730 16 1 0 1.362488 -1.553705 -0.665178 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0407943 1.8468748 1.6558732 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 217.9224077206 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= 9.29D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411hexadienegauche5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 0.015153 0.002022 -0.003622 Ang= 1.80 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723085. 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) = -231.687717995 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0019 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 -0.000328788 -0.000215289 0.003673208 2 1 0.001114387 0.001115136 -0.001193791 3 1 -0.000574575 0.000781255 -0.000056542 4 6 0.000000961 -0.001736408 -0.002581482 5 1 -0.000000831 -0.000279543 -0.000595474 6 1 0.001446995 0.001906217 0.000371465 7 6 -0.005209161 -0.002076863 -0.001568653 8 1 0.000646910 -0.000870763 -0.000353870 9 6 0.003728569 0.003247188 0.001034250 10 1 -0.000212295 -0.000567421 -0.000190075 11 1 -0.001179681 -0.000982678 -0.000369875 12 6 -0.000038382 -0.001245660 0.001278463 13 1 0.001235503 0.000100351 0.000362940 14 6 -0.001959491 0.001353552 0.000310419 15 1 0.000648131 -0.000315714 -0.000505632 16 1 0.000681746 -0.000213360 0.000384648 ------------------------------------------------------------------- Cartesian Forces: Max 0.005209161 RMS 0.001514931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004251170 RMS 0.001011422 Search for a local minimum. Step number 11 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 10 11 DE= -1.09D-03 DEPred=-1.13D-03 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 6.02D-01 DXNew= 3.9202D+00 1.8048D+00 Trust test= 9.61D-01 RLast= 6.02D-01 DXMaxT set to 2.33D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00160 0.00278 0.00578 0.01345 0.02072 Eigenvalues --- 0.02674 0.02858 0.02929 0.03426 0.03818 Eigenvalues --- 0.04063 0.05221 0.05399 0.09363 0.09755 Eigenvalues --- 0.12471 0.13084 0.15118 0.15949 0.16042 Eigenvalues --- 0.16286 0.17058 0.17821 0.20119 0.22530 Eigenvalues --- 0.22898 0.26712 0.28574 0.28824 0.33741 Eigenvalues --- 0.37063 0.37145 0.37222 0.37228 0.37232 Eigenvalues --- 0.37243 0.37286 0.37325 0.37404 0.40853 Eigenvalues --- 0.55366 0.56972 RFO step: Lambda=-1.45237828D-03 EMin= 1.59730974D-03 Quartic linear search produced a step of 0.30272. Iteration 1 RMS(Cart)= 0.10185208 RMS(Int)= 0.00464440 Iteration 2 RMS(Cart)= 0.00653808 RMS(Int)= 0.00005910 Iteration 3 RMS(Cart)= 0.00003067 RMS(Int)= 0.00005562 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05358 0.00003 0.00011 0.00003 0.00014 2.05372 R2 2.05109 0.00039 -0.00010 0.00076 0.00066 2.05174 R3 2.94698 -0.00425 0.00227 -0.00712 -0.00484 2.94214 R4 2.86482 -0.00075 -0.00030 -0.00056 -0.00087 2.86396 R5 2.04849 -0.00018 -0.00062 -0.00196 -0.00258 2.04591 R6 2.05062 -0.00071 -0.00053 -0.00301 -0.00353 2.04709 R7 2.85662 -0.00110 0.00017 -0.00117 -0.00100 2.85562 R8 2.03328 0.00025 0.00057 -0.00116 -0.00060 2.03268 R9 2.48311 0.00246 0.00026 0.00297 0.00323 2.48634 R10 2.03332 -0.00054 0.00045 -0.00051 -0.00007 2.03325 R11 2.02820 -0.00004 -0.00021 -0.00091 -0.00113 2.02708 R12 2.03598 -0.00031 0.00001 -0.00070 -0.00069 2.03529 R13 2.48705 0.00051 0.00019 0.00168 0.00187 2.48892 R14 2.02889 -0.00015 -0.00005 -0.00086 -0.00091 2.02798 R15 2.02685 0.00017 0.00025 -0.00097 -0.00072 2.02613 A1 1.86151 -0.00038 0.00012 -0.00493 -0.00483 1.85668 A2 1.89336 0.00042 -0.00088 0.00140 0.00057 1.89393 A3 1.88502 0.00021 -0.00517 -0.00752 -0.01270 1.87232 A4 1.90781 -0.00026 0.00121 -0.00805 -0.00693 1.90088 A5 1.88791 0.00075 0.00183 0.00005 0.00183 1.88974 A6 2.02181 -0.00072 0.00269 0.01736 0.02002 2.04183 A7 1.90533 0.00005 0.00068 -0.00689 -0.00614 1.89919 A8 1.89400 0.00208 0.00040 0.01244 0.01283 1.90683 A9 1.96380 -0.00319 -0.00434 -0.00913 -0.01345 1.95035 A10 1.87868 -0.00103 -0.00024 -0.00900 -0.00923 1.86944 A11 1.90142 0.00202 0.00365 0.01384 0.01746 1.91888 A12 1.91870 0.00013 0.00001 -0.00147 -0.00144 1.91726 A13 2.01788 0.00068 -0.00279 0.00084 -0.00207 2.01581 A14 2.17542 -0.00083 0.00036 -0.00685 -0.00661 2.16882 A15 2.08989 0.00016 0.00242 0.00598 0.00829 2.09817 A16 2.12284 0.00088 -0.00023 0.00227 0.00199 2.12483 A17 2.14017 -0.00204 0.00121 -0.00722 -0.00607 2.13411 A18 2.02016 0.00116 -0.00093 0.00505 0.00407 2.02423 A19 1.99755 -0.00143 -0.00094 -0.01628 -0.01728 1.98027 A20 2.22173 0.00059 -0.00065 0.01010 0.00939 2.23111 A21 2.06380 0.00084 0.00156 0.00600 0.00750 2.07131 A22 2.11907 -0.00075 0.00080 -0.00674 -0.00606 2.11301 A23 2.14888 -0.00012 -0.00047 0.00340 0.00281 2.15170 A24 2.01510 0.00089 -0.00030 0.00375 0.00332 2.01842 D1 1.52975 -0.00077 -0.00172 -0.13843 -0.14014 1.38960 D2 -2.71053 -0.00081 -0.00141 -0.14602 -0.14743 -2.85796 D3 -0.58340 -0.00128 -0.00398 -0.14517 -0.14920 -0.73260 D4 -0.49369 -0.00041 -0.00204 -0.12898 -0.13100 -0.62469 D5 1.54922 -0.00045 -0.00172 -0.13657 -0.13829 1.41093 D6 -2.60684 -0.00091 -0.00429 -0.13572 -0.14005 -2.74689 D7 -2.63114 -0.00067 -0.00730 -0.13519 -0.14245 -2.77360 D8 -0.58823 -0.00071 -0.00699 -0.14278 -0.14975 -0.73798 D9 1.53889 -0.00118 -0.00956 -0.14193 -0.15151 1.38738 D10 -1.14541 0.00032 0.07508 0.10140 0.17639 -0.96902 D11 1.98032 0.00034 0.06963 0.08803 0.15768 2.13801 D12 0.86310 0.00037 0.07350 0.09179 0.16521 1.02831 D13 -2.29436 0.00038 0.06806 0.07842 0.14650 -2.14786 D14 3.01103 0.00011 0.07837 0.09350 0.17189 -3.10026 D15 -0.14642 0.00012 0.07292 0.08014 0.15318 0.00676 D16 -1.09792 0.00002 -0.01002 0.02888 0.01877 -1.07915 D17 2.04245 -0.00045 -0.00934 -0.00054 -0.00990 2.03255 D18 3.06988 0.00063 -0.01061 0.03397 0.02336 3.09324 D19 -0.07293 0.00016 -0.00994 0.00455 -0.00531 -0.07824 D20 1.01513 0.00061 -0.01246 0.03755 0.02506 1.04019 D21 -2.12768 0.00014 -0.01179 0.00814 -0.00361 -2.13129 D22 0.01185 -0.00001 0.00542 0.01616 0.02163 0.03347 D23 -3.13575 0.00030 -0.00286 0.03782 0.03502 -3.10074 D24 -3.13101 -0.00050 0.00611 -0.01440 -0.00833 -3.13934 D25 0.00458 -0.00019 -0.00216 0.00727 0.00506 0.00964 D26 -3.13417 0.00027 0.00677 0.02156 0.02840 -3.10577 D27 0.02530 -0.00052 0.00509 -0.00710 -0.00194 0.02337 D28 -0.00897 0.00027 0.00115 0.00757 0.00865 -0.00032 D29 -3.13268 -0.00052 -0.00054 -0.02108 -0.02169 3.12881 Item Value Threshold Converged? Maximum Force 0.004251 0.000450 NO RMS Force 0.001011 0.000300 NO Maximum Displacement 0.286086 0.001800 NO RMS Displacement 0.101781 0.001200 NO Predicted change in Energy=-1.032066D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.631250 2.013263 0.204564 2 1 0 -1.751945 1.376344 0.251999 3 1 0 -2.477183 2.685983 -0.633610 4 6 0 -2.707184 2.849638 1.515552 5 1 0 -2.020139 3.682801 1.438493 6 1 0 -3.702331 3.265454 1.616843 7 6 0 -2.372930 2.016648 2.731244 8 1 0 -3.031954 1.187757 2.920050 9 6 0 -1.337817 2.231364 3.514537 10 1 0 -0.664133 3.053937 3.349644 11 1 0 -1.109715 1.597212 4.349083 12 6 0 -3.815654 1.122472 -0.112519 13 1 0 -3.686327 0.540207 -1.009311 14 6 0 -4.920946 0.968633 0.587026 15 1 0 -5.681936 0.278998 0.275631 16 1 0 -5.120983 1.501142 1.495867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086781 0.000000 3 H 1.085737 1.739376 0.000000 4 C 1.556913 2.163248 2.167621 0.000000 5 H 2.164115 2.607574 2.344386 1.082650 0.000000 6 H 2.170191 3.039003 2.627035 1.083273 1.742342 7 C 2.539853 2.634818 3.432364 1.511127 2.138162 8 H 2.866337 2.965212 3.896274 2.199986 3.073113 9 C 3.560402 3.398046 4.325732 2.500674 2.623393 10 H 3.852803 3.686877 4.391908 2.753124 2.426257 11 H 4.434548 4.152992 5.280400 3.485596 3.694603 12 C 1.515540 2.110976 2.123112 2.619623 3.490673 13 H 2.180957 2.455984 2.491492 3.559090 4.317849 14 C 2.545630 3.212637 3.226642 3.049767 4.062805 15 H 3.509902 4.080387 4.109834 4.122468 5.132921 16 H 2.851053 3.593494 3.595581 2.765006 3.791855 6 7 8 9 10 6 H 0.000000 7 C 2.137455 0.000000 8 H 2.542554 1.075649 0.000000 9 C 3.203360 1.315716 2.076687 0.000000 10 H 3.503997 2.092457 3.045284 1.075949 0.000000 11 H 4.119446 2.095004 2.429978 1.072682 1.821941 12 C 2.756067 3.311796 3.132877 4.530436 5.064506 13 H 3.784694 4.230442 4.035765 5.370354 5.869667 14 C 2.796593 3.491188 3.009868 4.796209 5.486439 15 H 3.825782 4.472022 3.852428 5.759654 6.506012 16 H 2.267159 3.056747 2.547656 4.349781 5.070620 11 12 13 14 15 11 H 0.000000 12 C 5.239598 0.000000 13 H 6.038922 1.077030 0.000000 14 C 5.392001 1.317080 2.063037 0.000000 15 H 6.263858 2.084495 2.387836 1.073158 0.000000 16 H 4.923449 2.105750 3.042622 1.072182 1.815841 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.629883 1.062033 0.208500 2 1 0 0.227902 1.239017 1.202573 3 1 0 0.948437 2.028699 -0.169527 4 6 0 -0.513390 0.517741 -0.697397 5 1 0 -1.126449 1.348567 -1.022999 6 1 0 -0.083364 0.071511 -1.585900 7 6 0 -1.365386 -0.498935 0.026467 8 1 0 -0.852140 -1.387387 0.349347 9 6 0 -2.642892 -0.337131 0.296476 10 1 0 -3.180846 0.540608 -0.016331 11 1 0 -3.209044 -1.064647 0.844965 12 6 0 1.856600 0.186553 0.368380 13 1 0 2.593146 0.598511 1.037547 14 6 0 2.085039 -0.991123 -0.175307 15 1 0 2.984954 -1.534969 0.039293 16 1 0 1.398278 -1.474736 -0.841678 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6260984 1.8994001 1.6955146 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 218.3462226313 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= 9.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411hexadienegauche5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999714 -0.023748 -0.001367 -0.002481 Ang= -2.74 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723115. 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) = -231.688726561 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0019 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 0.000605677 0.000753026 0.002176447 2 1 0.001292714 0.001719938 0.000055945 3 1 -0.000872320 0.000712262 -0.000871404 4 6 -0.002722485 -0.004339955 -0.002654734 5 1 0.001657815 -0.000314673 0.000552569 6 1 -0.001276334 0.001159243 -0.000758492 7 6 -0.000472770 -0.000098994 -0.001749889 8 1 0.001037719 -0.000367661 0.000374158 9 6 0.001556639 0.001054763 -0.000122227 10 1 -0.000338793 -0.000723279 -0.000220427 11 1 -0.001127323 -0.000231280 0.000814790 12 6 0.000570251 -0.000900608 0.003791733 13 1 -0.000697360 0.000306788 -0.000302532 14 6 0.000704491 -0.000159051 -0.000494679 15 1 -0.000537546 0.000532716 -0.000812646 16 1 0.000619624 0.000896766 0.000221387 ------------------------------------------------------------------- Cartesian Forces: Max 0.004339955 RMS 0.001311975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005621049 RMS 0.001262656 Search for a local minimum. Step number 12 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 11 12 DE= -1.01D-03 DEPred=-1.03D-03 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 5.92D-01 DXNew= 3.9202D+00 1.7746D+00 Trust test= 9.77D-01 RLast= 5.92D-01 DXMaxT set to 2.33D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00143 0.00260 0.00560 0.01473 0.02040 Eigenvalues --- 0.02608 0.02870 0.02967 0.03583 0.03889 Eigenvalues --- 0.04278 0.05215 0.05429 0.09263 0.09948 Eigenvalues --- 0.12798 0.13536 0.15290 0.15980 0.16065 Eigenvalues --- 0.16160 0.16687 0.17266 0.20922 0.22445 Eigenvalues --- 0.23098 0.27029 0.28264 0.28722 0.33846 Eigenvalues --- 0.37137 0.37203 0.37209 0.37229 0.37238 Eigenvalues --- 0.37245 0.37286 0.37377 0.37727 0.42200 Eigenvalues --- 0.55252 0.57617 RFO step: Lambda=-1.02190450D-03 EMin= 1.43286700D-03 Quartic linear search produced a step of 0.25912. Iteration 1 RMS(Cart)= 0.06653050 RMS(Int)= 0.00259517 Iteration 2 RMS(Cart)= 0.00486038 RMS(Int)= 0.00009072 Iteration 3 RMS(Cart)= 0.00001419 RMS(Int)= 0.00009042 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05372 0.00004 0.00004 0.00009 0.00012 2.05384 R2 2.05174 0.00099 0.00017 0.00288 0.00305 2.05479 R3 2.94214 -0.00516 -0.00125 -0.01661 -0.01786 2.92428 R4 2.86396 -0.00142 -0.00023 -0.00139 -0.00161 2.86235 R5 2.04591 0.00077 -0.00067 0.00144 0.00077 2.04668 R6 2.04709 0.00155 -0.00092 0.00272 0.00180 2.04889 R7 2.85562 -0.00038 -0.00026 -0.00307 -0.00333 2.85229 R8 2.03268 -0.00029 -0.00015 -0.00281 -0.00296 2.02972 R9 2.48634 0.00037 0.00084 0.00305 0.00389 2.49023 R10 2.03325 -0.00073 -0.00002 -0.00291 -0.00293 2.03032 R11 2.02708 0.00053 -0.00029 0.00150 0.00121 2.02828 R12 2.03529 0.00000 -0.00018 -0.00072 -0.00090 2.03439 R13 2.48892 -0.00139 0.00048 -0.00053 -0.00004 2.48888 R14 2.02798 0.00027 -0.00024 0.00047 0.00023 2.02821 R15 2.02613 0.00052 -0.00019 -0.00087 -0.00106 2.02507 A1 1.85668 -0.00072 -0.00125 0.00014 -0.00110 1.85558 A2 1.89393 0.00042 0.00015 0.00010 0.00026 1.89419 A3 1.87232 0.00312 -0.00329 0.02375 0.02047 1.89279 A4 1.90088 0.00187 -0.00180 -0.00257 -0.00447 1.89640 A5 1.88974 0.00129 0.00047 -0.00758 -0.00719 1.88255 A6 2.04183 -0.00562 0.00519 -0.01250 -0.00737 2.03446 A7 1.89919 0.00032 -0.00159 -0.00482 -0.00642 1.89277 A8 1.90683 -0.00042 0.00333 0.00364 0.00695 1.91378 A9 1.95035 -0.00029 -0.00348 0.00156 -0.00195 1.94839 A10 1.86944 0.00022 -0.00239 0.00122 -0.00114 1.86830 A11 1.91888 -0.00055 0.00452 -0.00985 -0.00536 1.91352 A12 1.91726 0.00074 -0.00037 0.00818 0.00780 1.92506 A13 2.01581 0.00068 -0.00054 0.00792 0.00735 2.02316 A14 2.16882 0.00060 -0.00171 0.00342 0.00167 2.17049 A15 2.09817 -0.00128 0.00215 -0.01118 -0.00906 2.08911 A16 2.12483 0.00037 0.00052 0.00739 0.00789 2.13272 A17 2.13411 -0.00105 -0.00157 -0.01609 -0.01767 2.11643 A18 2.02423 0.00068 0.00105 0.00876 0.00980 2.03403 A19 1.98027 0.00141 -0.00448 0.00175 -0.00314 1.97713 A20 2.23111 -0.00186 0.00243 0.00102 0.00304 2.23416 A21 2.07131 0.00048 0.00194 -0.00109 0.00044 2.07174 A22 2.11301 0.00035 -0.00157 -0.00032 -0.00193 2.11108 A23 2.15170 -0.00113 0.00073 -0.00617 -0.00547 2.14622 A24 2.01842 0.00079 0.00086 0.00662 0.00744 2.02587 D1 1.38960 -0.00075 -0.03631 -0.08100 -0.11729 1.27231 D2 -2.85796 -0.00055 -0.03820 -0.08022 -0.11843 -2.97639 D3 -0.73260 -0.00009 -0.03866 -0.06638 -0.10505 -0.83765 D4 -0.62469 -0.00112 -0.03394 -0.07984 -0.11376 -0.73845 D5 1.41093 -0.00091 -0.03583 -0.07907 -0.11489 1.29604 D6 -2.74689 -0.00046 -0.03629 -0.06522 -0.10151 -2.84841 D7 -2.77360 -0.00025 -0.03691 -0.05825 -0.09516 -2.86876 D8 -0.73798 -0.00004 -0.03880 -0.05748 -0.09630 -0.83427 D9 1.38738 0.00041 -0.03926 -0.04363 -0.08292 1.30447 D10 -0.96902 -0.00102 0.04571 0.07498 0.12070 -0.84832 D11 2.13801 -0.00001 0.04086 0.13378 0.17464 2.31264 D12 1.02831 0.00035 0.04281 0.08338 0.12616 1.15446 D13 -2.14786 0.00136 0.03796 0.14218 0.18010 -1.96776 D14 -3.10026 -0.00019 0.04454 0.06451 0.10909 -2.99117 D15 0.00676 0.00082 0.03969 0.12331 0.16303 0.16979 D16 -1.07915 0.00007 0.00486 0.02851 0.03336 -1.04579 D17 2.03255 0.00027 -0.00257 0.03440 0.03183 2.06438 D18 3.09324 0.00022 0.00605 0.04028 0.04633 3.13957 D19 -0.07824 0.00043 -0.00138 0.04617 0.04480 -0.03344 D20 1.04019 -0.00015 0.00649 0.03979 0.04629 1.08648 D21 -2.13129 0.00006 -0.00093 0.04567 0.04476 -2.08653 D22 0.03347 -0.00044 0.00560 -0.01044 -0.00483 0.02864 D23 -3.10074 -0.00097 0.00907 -0.02011 -0.01102 -3.11176 D24 -3.13934 -0.00019 -0.00216 -0.00397 -0.00614 3.13771 D25 0.00964 -0.00072 0.00131 -0.01363 -0.01233 -0.00270 D26 -3.10577 -0.00144 0.00736 -0.05017 -0.04282 3.13459 D27 0.02337 -0.00031 -0.00050 -0.03670 -0.03721 -0.01384 D28 -0.00032 -0.00038 0.00224 0.01136 0.01361 0.01329 D29 3.12881 0.00076 -0.00562 0.02483 0.01922 -3.13515 Item Value Threshold Converged? Maximum Force 0.005621 0.000450 NO RMS Force 0.001263 0.000300 NO Maximum Displacement 0.198109 0.001800 NO RMS Displacement 0.065874 0.001200 NO Predicted change in Energy=-6.666032D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.638474 2.034358 0.195002 2 1 0 -1.712372 1.465616 0.184961 3 1 0 -2.582018 2.724868 -0.643052 4 6 0 -2.699003 2.852377 1.507182 5 1 0 -1.990352 3.668265 1.435420 6 1 0 -3.682918 3.294647 1.616083 7 6 0 -2.371817 2.000620 2.709532 8 1 0 -3.017054 1.158638 2.878001 9 6 0 -1.349467 2.210928 3.513958 10 1 0 -0.676820 3.038033 3.380623 11 1 0 -1.147302 1.556761 4.340525 12 6 0 -3.788193 1.082779 -0.063692 13 1 0 -3.624017 0.436995 -0.909254 14 6 0 -4.923457 0.983988 0.596653 15 1 0 -5.668653 0.267001 0.309351 16 1 0 -5.160512 1.595977 1.443796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086846 0.000000 3 H 1.087349 1.740002 0.000000 4 C 1.547461 2.155183 2.157186 0.000000 5 H 2.151360 2.548055 2.357989 1.083056 0.000000 6 H 2.167640 3.045738 2.576882 1.084228 1.742701 7 C 2.528854 2.663560 3.436355 1.509366 2.133053 8 H 2.847576 3.008138 3.878163 2.202056 3.071381 9 C 3.564854 3.430657 4.366240 2.501970 2.618184 10 H 3.873452 3.709059 4.462938 2.762874 2.430303 11 H 4.431371 4.194797 5.315912 3.480550 3.689013 12 C 1.514688 2.125424 2.118248 2.604891 3.487736 13 H 2.177670 2.430999 2.528040 3.539616 4.313637 14 C 2.546713 3.272999 3.170152 3.044361 4.063492 15 H 3.509788 4.135736 4.059003 4.115555 5.134835 16 H 2.848217 3.673055 3.503992 2.764342 3.787395 6 7 8 9 10 6 H 0.000000 7 C 2.142224 0.000000 8 H 2.568725 1.074080 0.000000 9 C 3.197088 1.317775 2.071859 0.000000 10 H 3.495150 2.097523 3.043263 1.074400 0.000000 11 H 4.107576 2.087244 2.406959 1.073320 1.826727 12 C 2.779404 3.246432 3.042033 4.474336 5.036563 13 H 3.814049 4.136247 3.902880 5.280646 5.818455 14 C 2.813773 3.465351 2.978157 4.773829 5.477546 15 H 3.849329 4.431189 3.797889 5.718717 6.483034 16 H 2.257975 3.089117 2.615841 4.380388 5.092575 11 12 13 14 15 11 H 0.000000 12 C 5.157139 0.000000 13 H 5.911698 1.076553 0.000000 14 C 5.348269 1.317057 2.062887 0.000000 15 H 6.193259 2.083455 2.386301 1.073281 0.000000 16 H 4.949589 2.102177 3.039884 1.071623 1.819711 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633387 1.074409 0.205487 2 1 0 0.221557 1.329471 1.178407 3 1 0 1.006304 2.002411 -0.221211 4 6 0 -0.511880 0.543169 -0.689376 5 1 0 -1.138936 1.378605 -0.975480 6 1 0 -0.099005 0.128456 -1.602118 7 6 0 -1.343183 -0.492922 0.027308 8 1 0 -0.818448 -1.370641 0.355803 9 6 0 -2.627663 -0.363069 0.291466 10 1 0 -3.190773 0.499167 -0.014789 11 1 0 -3.165196 -1.120850 0.828907 12 6 0 1.815474 0.150275 0.412673 13 1 0 2.508801 0.506222 1.155347 14 6 0 2.079560 -0.980513 -0.208791 15 1 0 2.960958 -1.546393 0.025410 16 1 0 1.440566 -1.394546 -0.962872 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5007709 1.9251786 1.7184580 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 218.7976824135 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= 9.30D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411hexadienegauche5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.010096 0.000805 -0.000909 Ang= -1.17 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723217. 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) = -231.689412294 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212388 0.001158800 -0.000001230 2 1 -0.000337324 0.000589306 0.000242097 3 1 -0.000507986 0.000008296 -0.000763454 4 6 -0.000957644 -0.001774053 -0.000630567 5 1 0.001061427 0.000321317 0.000805838 6 1 -0.000875159 0.000233954 -0.000412613 7 6 0.002503913 0.001170871 0.000744189 8 1 -0.000447893 -0.000557266 -0.000026234 9 6 -0.002374340 -0.001469590 -0.000749485 10 1 0.000087737 -0.000010186 -0.000213355 11 1 0.000529855 0.000622651 0.000622706 12 6 0.000442774 -0.000180855 0.000167928 13 1 -0.000710109 -0.000902704 -0.000004001 14 6 0.001941031 -0.000278832 -0.000383728 15 1 -0.000456004 0.000498493 -0.000191890 16 1 -0.000112665 0.000569797 0.000793799 ------------------------------------------------------------------- Cartesian Forces: Max 0.002503913 RMS 0.000857379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003406291 RMS 0.000856895 Search for a local minimum. Step number 13 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 12 13 DE= -6.86D-04 DEPred=-6.67D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.99D-01 DXNew= 3.9202D+00 1.4962D+00 Trust test= 1.03D+00 RLast= 4.99D-01 DXMaxT set to 2.33D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00160 0.00257 0.00521 0.01521 0.02065 Eigenvalues --- 0.02610 0.02827 0.02939 0.03640 0.03897 Eigenvalues --- 0.04429 0.05245 0.05427 0.09256 0.09949 Eigenvalues --- 0.12820 0.13248 0.15229 0.15960 0.16071 Eigenvalues --- 0.16333 0.16993 0.17828 0.20756 0.22746 Eigenvalues --- 0.23121 0.26929 0.28274 0.28725 0.30898 Eigenvalues --- 0.37112 0.37141 0.37207 0.37230 0.37243 Eigenvalues --- 0.37260 0.37294 0.37372 0.37488 0.39694 Eigenvalues --- 0.55305 0.57403 RFO step: Lambda=-3.09045653D-04 EMin= 1.59571241D-03 Quartic linear search produced a step of 0.26882. Iteration 1 RMS(Cart)= 0.04604398 RMS(Int)= 0.00070908 Iteration 2 RMS(Cart)= 0.00123308 RMS(Int)= 0.00002582 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00002581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05384 -0.00060 0.00003 -0.00208 -0.00205 2.05179 R2 2.05479 0.00057 0.00082 0.00153 0.00235 2.05714 R3 2.92428 -0.00064 -0.00480 0.00154 -0.00326 2.92102 R4 2.86235 -0.00072 -0.00043 -0.00026 -0.00069 2.86166 R5 2.04668 0.00088 0.00021 0.00229 0.00250 2.04918 R6 2.04889 0.00085 0.00049 0.00188 0.00237 2.05126 R7 2.85229 0.00050 -0.00089 0.00323 0.00233 2.85462 R8 2.02972 0.00070 -0.00080 0.00080 0.00000 2.02972 R9 2.49023 -0.00171 0.00105 -0.00324 -0.00220 2.48804 R10 2.03032 0.00007 -0.00079 0.00043 -0.00036 2.02996 R11 2.02828 0.00020 0.00032 0.00040 0.00072 2.02901 R12 2.03439 0.00044 -0.00024 0.00133 0.00108 2.03547 R13 2.48888 -0.00113 -0.00001 -0.00132 -0.00133 2.48755 R14 2.02821 0.00003 0.00006 -0.00017 -0.00010 2.02810 R15 2.02507 0.00098 -0.00028 0.00192 0.00163 2.02671 A1 1.85558 -0.00034 -0.00030 0.00391 0.00362 1.85921 A2 1.89419 0.00057 0.00007 -0.00114 -0.00107 1.89313 A3 1.89279 0.00120 0.00550 0.00140 0.00691 1.89969 A4 1.89640 0.00148 -0.00120 0.00719 0.00594 1.90234 A5 1.88255 0.00072 -0.00193 -0.00294 -0.00489 1.87766 A6 2.03446 -0.00341 -0.00198 -0.00742 -0.00943 2.02504 A7 1.89277 0.00059 -0.00173 0.00553 0.00382 1.89659 A8 1.91378 -0.00075 0.00187 -0.00667 -0.00481 1.90897 A9 1.94839 0.00056 -0.00053 0.00806 0.00753 1.95592 A10 1.86830 0.00025 -0.00031 0.00171 0.00140 1.86971 A11 1.91352 -0.00070 -0.00144 -0.00701 -0.00847 1.90505 A12 1.92506 0.00005 0.00210 -0.00179 0.00031 1.92536 A13 2.02316 -0.00026 0.00198 -0.00077 0.00120 2.02436 A14 2.17049 0.00028 0.00045 -0.00004 0.00040 2.17089 A15 2.08911 -0.00002 -0.00244 0.00104 -0.00141 2.08770 A16 2.13272 -0.00079 0.00212 -0.00599 -0.00387 2.12885 A17 2.11643 0.00133 -0.00475 0.01000 0.00524 2.12168 A18 2.03403 -0.00054 0.00264 -0.00401 -0.00137 2.03266 A19 1.97713 0.00255 -0.00084 0.01156 0.01060 1.98773 A20 2.23416 -0.00305 0.00082 -0.01062 -0.00991 2.22425 A21 2.07174 0.00050 0.00012 -0.00071 -0.00070 2.07105 A22 2.11108 0.00045 -0.00052 0.00128 0.00074 2.11182 A23 2.14622 -0.00032 -0.00147 0.00055 -0.00094 2.14528 A24 2.02587 -0.00013 0.00200 -0.00178 0.00021 2.02607 D1 1.27231 -0.00002 -0.03153 -0.04370 -0.07522 1.19709 D2 -2.97639 0.00020 -0.03184 -0.04220 -0.07404 -3.05043 D3 -0.83765 0.00012 -0.02824 -0.04368 -0.07193 -0.90958 D4 -0.73845 -0.00070 -0.03058 -0.05152 -0.08209 -0.82054 D5 1.29604 -0.00048 -0.03089 -0.05002 -0.08092 1.21512 D6 -2.84841 -0.00056 -0.02729 -0.05150 -0.07880 -2.92721 D7 -2.86876 -0.00042 -0.02558 -0.04810 -0.07367 -2.94242 D8 -0.83427 -0.00020 -0.02589 -0.04661 -0.07249 -0.90676 D9 1.30447 -0.00028 -0.02229 -0.04808 -0.07038 1.23409 D10 -0.84832 -0.00045 0.03245 0.01854 0.05099 -0.79734 D11 2.31264 -0.00043 0.04695 0.00407 0.05101 2.36365 D12 1.15446 0.00013 0.03391 0.02231 0.05620 1.21067 D13 -1.96776 0.00015 0.04841 0.00784 0.05622 -1.91153 D14 -2.99117 0.00027 0.02933 0.02426 0.05362 -2.93756 D15 0.16979 0.00030 0.04383 0.00979 0.05364 0.22343 D16 -1.04579 0.00034 0.00897 0.01699 0.02594 -1.01986 D17 2.06438 0.00058 0.00856 0.02523 0.03378 2.09816 D18 3.13957 -0.00029 0.01245 0.00953 0.02200 -3.12162 D19 -0.03344 -0.00005 0.01204 0.01778 0.02984 -0.00360 D20 1.08648 -0.00020 0.01244 0.01275 0.02520 1.11167 D21 -2.08653 0.00004 0.01203 0.02100 0.03304 -2.05350 D22 0.02864 -0.00028 -0.00130 -0.00506 -0.00636 0.02228 D23 -3.11176 -0.00048 -0.00296 -0.00745 -0.01041 -3.12217 D24 3.13771 -0.00003 -0.00165 0.00344 0.00179 3.13950 D25 -0.00270 -0.00023 -0.00332 0.00106 -0.00226 -0.00495 D26 3.13459 -0.00056 -0.01151 -0.00682 -0.01834 3.11625 D27 -0.01384 -0.00004 -0.01000 0.00232 -0.00769 -0.02154 D28 0.01329 -0.00055 0.00366 -0.02208 -0.01842 -0.00513 D29 -3.13515 -0.00004 0.00517 -0.01295 -0.00777 3.14026 Item Value Threshold Converged? Maximum Force 0.003406 0.000450 NO RMS Force 0.000857 0.000300 NO Maximum Displacement 0.118925 0.001800 NO RMS Displacement 0.045662 0.001200 NO Predicted change in Energy=-1.992420D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.640831 2.055108 0.169161 2 1 0 -1.697236 1.520049 0.122029 3 1 0 -2.644380 2.750897 -0.668033 4 6 0 -2.683615 2.856941 1.489969 5 1 0 -1.951152 3.654697 1.435568 6 1 0 -3.657671 3.324031 1.596313 7 6 0 -2.383881 1.989956 2.690139 8 1 0 -3.035895 1.149337 2.838087 9 6 0 -1.382230 2.190593 3.520746 10 1 0 -0.706142 3.017614 3.407326 11 1 0 -1.200506 1.534430 4.350966 12 6 0 -3.771961 1.072032 -0.048283 13 1 0 -3.609667 0.395213 -0.870339 14 6 0 -4.896606 0.983316 0.630018 15 1 0 -5.642515 0.256490 0.370871 16 1 0 -5.128144 1.621149 1.460553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085762 0.000000 3 H 1.088590 1.742489 0.000000 4 C 1.545736 2.152088 2.160962 0.000000 5 H 2.153632 2.519242 2.392187 1.084379 0.000000 6 H 2.163537 3.044859 2.546076 1.085480 1.745677 7 C 2.534877 2.699534 3.453146 1.510600 2.128982 8 H 2.845991 3.050640 3.874423 2.203958 3.069292 9 C 3.582674 3.478525 4.410537 2.502334 2.610601 10 H 3.892962 3.744082 4.520670 2.759071 2.417385 11 H 4.453441 4.258035 5.362361 3.483382 3.682193 12 C 1.514324 2.129368 2.115211 2.595499 3.491034 13 H 2.185053 2.430523 2.553812 3.533940 4.323438 14 C 2.539616 3.283611 3.143534 3.024452 4.057201 15 H 3.505114 4.150148 4.036113 4.095096 5.129089 16 H 2.835973 3.684154 3.460678 2.739300 3.772164 6 7 8 9 10 6 H 0.000000 7 C 2.144471 0.000000 8 H 2.580291 1.074082 0.000000 9 C 3.188378 1.316612 2.069987 0.000000 10 H 3.476375 2.094098 3.040106 1.074209 0.000000 11 H 4.102249 2.089552 2.409514 1.073703 1.826113 12 C 2.790923 3.204420 2.979748 4.438463 5.012561 13 H 3.829445 4.089348 3.827576 5.240848 5.797057 14 C 2.819154 3.401648 2.892295 4.707936 5.423264 15 H 3.853715 4.359198 3.698485 5.640257 6.419630 16 H 2.254002 3.029666 2.549060 4.312833 5.029328 11 12 13 14 15 11 H 0.000000 12 C 5.116599 0.000000 13 H 5.862073 1.077126 0.000000 14 C 5.273550 1.316354 2.062317 0.000000 15 H 6.099650 2.083212 2.385858 1.073226 0.000000 16 H 4.877330 2.101748 3.040025 1.072487 1.820517 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656382 1.090964 0.209206 2 1 0 0.256339 1.379689 1.176411 3 1 0 1.070185 1.993715 -0.236704 4 6 0 -0.508654 0.583565 -0.670873 5 1 0 -1.152525 1.422223 -0.911620 6 1 0 -0.113412 0.204649 -1.608142 7 6 0 -1.322459 -0.482440 0.024301 8 1 0 -0.784596 -1.360265 0.330532 9 6 0 -2.608448 -0.382196 0.288214 10 1 0 -3.182576 0.479163 0.001224 11 1 0 -3.139350 -1.161838 0.801186 12 6 0 1.799379 0.120787 0.422486 13 1 0 2.490817 0.423478 1.190921 14 6 0 2.030098 -0.999662 -0.228783 15 1 0 2.890634 -1.601154 -0.006297 16 1 0 1.386697 -1.365766 -1.004820 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3271767 1.9666709 1.7405943 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 219.2566860075 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= 9.17D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411hexadienegauche5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.010511 -0.001319 0.003428 Ang= -1.28 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723231. 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) = -231.689588921 A.U. after 10 cycles NFock= 10 Conv=0.93D-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 0.000268413 0.000733902 -0.000271552 2 1 -0.000110329 -0.000154621 -0.000022176 3 1 0.000307753 0.000117255 0.000437035 4 6 -0.000508089 0.000176238 0.000151251 5 1 -0.000012045 0.000096242 -0.000134462 6 1 -0.000059818 0.000022838 0.000116148 7 6 0.000681755 -0.000200754 -0.000104784 8 1 -0.000231442 -0.000331852 -0.000150888 9 6 -0.000899265 -0.000365859 -0.000117260 10 1 0.000516722 0.000092360 -0.000012323 11 1 0.000195310 0.000470462 0.000091933 12 6 0.000854591 -0.001152825 0.000126363 13 1 -0.000524553 0.000187773 -0.000061384 14 6 -0.000026027 0.000167984 -0.000368775 15 1 -0.000226098 -0.000030670 0.000277013 16 1 -0.000226880 0.000171528 0.000043862 ------------------------------------------------------------------- Cartesian Forces: Max 0.001152825 RMS 0.000363605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000704976 RMS 0.000247646 Search for a local minimum. Step number 14 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 13 14 DE= -1.77D-04 DEPred=-1.99D-04 R= 8.86D-01 TightC=F SS= 1.41D+00 RLast= 2.74D-01 DXNew= 3.9202D+00 8.2307D-01 Trust test= 8.86D-01 RLast= 2.74D-01 DXMaxT set to 2.33D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00170 0.00249 0.00636 0.01573 0.02054 Eigenvalues --- 0.02571 0.02886 0.02963 0.03672 0.03895 Eigenvalues --- 0.04443 0.05252 0.05413 0.09311 0.09911 Eigenvalues --- 0.12828 0.13329 0.15116 0.15929 0.16070 Eigenvalues --- 0.16441 0.16718 0.17341 0.20869 0.22664 Eigenvalues --- 0.23158 0.24803 0.28242 0.28725 0.30607 Eigenvalues --- 0.37050 0.37153 0.37207 0.37216 0.37236 Eigenvalues --- 0.37261 0.37371 0.37415 0.37540 0.38660 Eigenvalues --- 0.55305 0.57403 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-1.20615236D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93091 0.06909 Iteration 1 RMS(Cart)= 0.01760425 RMS(Int)= 0.00012049 Iteration 2 RMS(Cart)= 0.00016753 RMS(Int)= 0.00000619 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05179 -0.00002 0.00014 -0.00049 -0.00035 2.05144 R2 2.05714 -0.00026 -0.00016 -0.00017 -0.00033 2.05680 R3 2.92102 -0.00015 0.00023 -0.00081 -0.00059 2.92043 R4 2.86166 0.00053 0.00005 0.00175 0.00179 2.86345 R5 2.04918 0.00007 -0.00017 0.00065 0.00048 2.04966 R6 2.05126 0.00007 -0.00016 0.00026 0.00010 2.05136 R7 2.85462 0.00001 -0.00016 -0.00011 -0.00027 2.85435 R8 2.02972 0.00038 0.00000 0.00121 0.00121 2.03093 R9 2.48804 -0.00014 0.00015 -0.00083 -0.00068 2.48736 R10 2.02996 0.00040 0.00002 0.00087 0.00090 2.03086 R11 2.02901 -0.00018 -0.00005 -0.00034 -0.00039 2.02861 R12 2.03547 -0.00015 -0.00007 -0.00024 -0.00031 2.03516 R13 2.48755 0.00036 0.00009 0.00060 0.00069 2.48824 R14 2.02810 0.00011 0.00001 0.00023 0.00024 2.02834 R15 2.02671 0.00018 -0.00011 0.00066 0.00054 2.02725 A1 1.85921 -0.00006 -0.00025 0.00052 0.00027 1.85948 A2 1.89313 0.00022 0.00007 0.00075 0.00082 1.89395 A3 1.89969 0.00006 -0.00048 0.00004 -0.00044 1.89926 A4 1.90234 -0.00014 -0.00041 -0.00010 -0.00051 1.90183 A5 1.87766 0.00046 0.00034 0.00319 0.00352 1.88118 A6 2.02504 -0.00051 0.00065 -0.00405 -0.00340 2.02163 A7 1.89659 0.00000 -0.00026 0.00059 0.00032 1.89691 A8 1.90897 0.00017 0.00033 0.00139 0.00172 1.91070 A9 1.95592 -0.00031 -0.00052 -0.00069 -0.00121 1.95471 A10 1.86971 -0.00005 -0.00010 -0.00043 -0.00052 1.86918 A11 1.90505 0.00009 0.00059 -0.00075 -0.00016 1.90489 A12 1.92536 0.00011 -0.00002 -0.00011 -0.00013 1.92523 A13 2.02436 0.00004 -0.00008 -0.00055 -0.00063 2.02373 A14 2.17089 -0.00039 -0.00003 -0.00071 -0.00074 2.17014 A15 2.08770 0.00035 0.00010 0.00140 0.00149 2.08919 A16 2.12885 0.00000 0.00027 0.00007 0.00034 2.12918 A17 2.12168 0.00044 -0.00036 0.00264 0.00227 2.12395 A18 2.03266 -0.00045 0.00009 -0.00270 -0.00261 2.03005 A19 1.98773 0.00070 -0.00073 0.00564 0.00488 1.99262 A20 2.22425 -0.00065 0.00068 -0.00413 -0.00347 2.22078 A21 2.07105 -0.00006 0.00005 -0.00170 -0.00167 2.06937 A22 2.11182 0.00036 -0.00005 0.00222 0.00217 2.11399 A23 2.14528 -0.00005 0.00006 -0.00058 -0.00052 2.14477 A24 2.02607 -0.00031 -0.00001 -0.00163 -0.00165 2.02443 D1 1.19709 0.00010 0.00520 0.00697 0.01216 1.20926 D2 -3.05043 0.00012 0.00512 0.00756 0.01268 -3.03776 D3 -0.90958 0.00018 0.00497 0.00794 0.01291 -0.89667 D4 -0.82054 0.00012 0.00567 0.00600 0.01167 -0.80887 D5 1.21512 0.00015 0.00559 0.00659 0.01218 1.22730 D6 -2.92721 0.00020 0.00544 0.00697 0.01242 -2.91480 D7 -2.94242 -0.00001 0.00509 0.00473 0.00982 -2.93260 D8 -0.90676 0.00002 0.00501 0.00533 0.01033 -0.89643 D9 1.23409 0.00007 0.00486 0.00571 0.01057 1.24466 D10 -0.79734 -0.00014 -0.00352 0.01319 0.00966 -0.78767 D11 2.36365 0.00015 -0.00352 0.02561 0.02209 2.38574 D12 1.21067 0.00007 -0.00388 0.01550 0.01161 1.22228 D13 -1.91153 0.00035 -0.00388 0.02792 0.02404 -1.88749 D14 -2.93756 -0.00011 -0.00370 0.01508 0.01136 -2.92619 D15 0.22343 0.00017 -0.00371 0.02749 0.02379 0.24722 D16 -1.01986 -0.00010 -0.00179 0.01404 0.01225 -1.00760 D17 2.09816 0.00000 -0.00233 0.02094 0.01861 2.11677 D18 -3.12162 0.00004 -0.00152 0.01425 0.01273 -3.10889 D19 -0.00360 0.00014 -0.00206 0.02115 0.01908 0.01548 D20 1.11167 -0.00001 -0.00174 0.01527 0.01353 1.12521 D21 -2.05350 0.00008 -0.00228 0.02217 0.01989 -2.03360 D22 0.02228 -0.00027 0.00044 -0.01382 -0.01338 0.00890 D23 -3.12217 -0.00022 0.00072 -0.00792 -0.00720 -3.12937 D24 3.13950 -0.00018 -0.00012 -0.00671 -0.00683 3.13267 D25 -0.00495 -0.00013 0.00016 -0.00081 -0.00065 -0.00560 D26 3.11625 -0.00006 0.00127 -0.00479 -0.00351 3.11274 D27 -0.02154 0.00001 0.00053 -0.00874 -0.00820 -0.02974 D28 -0.00513 0.00023 0.00127 0.00808 0.00934 0.00421 D29 3.14026 0.00030 0.00054 0.00412 0.00465 -3.13827 Item Value Threshold Converged? Maximum Force 0.000705 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.056340 0.001800 NO RMS Displacement 0.017576 0.001200 NO Predicted change in Energy=-2.815433D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.640430 2.051077 0.170066 2 1 0 -1.697195 1.515850 0.121939 3 1 0 -2.642861 2.750271 -0.664060 4 6 0 -2.685608 2.847835 1.493498 5 1 0 -1.961562 3.653569 1.438898 6 1 0 -3.663619 3.304841 1.607592 7 6 0 -2.370457 1.978841 2.688075 8 1 0 -3.006082 1.123657 2.828322 9 6 0 -1.378895 2.198766 3.525307 10 1 0 -0.716098 3.037523 3.415170 11 1 0 -1.186557 1.546103 4.355626 12 6 0 -3.772289 1.067365 -0.047321 13 1 0 -3.610934 0.382742 -0.862857 14 6 0 -4.905390 0.996305 0.619600 15 1 0 -5.654973 0.271755 0.364183 16 1 0 -5.139481 1.645354 1.441052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085576 0.000000 3 H 1.088414 1.742375 0.000000 4 C 1.545424 2.152282 2.160185 0.000000 5 H 2.153782 2.524700 2.388001 1.084633 0.000000 6 H 2.164560 3.045402 2.551450 1.085530 1.745584 7 C 2.533470 2.693083 3.450524 1.510459 2.128932 8 H 2.839037 3.031750 3.869694 2.203917 3.069523 9 C 3.587607 3.485771 4.410506 2.501407 2.609416 10 H 3.899594 3.758113 4.520514 2.758220 2.415853 11 H 4.459558 4.264478 5.363590 3.483309 3.680944 12 C 1.515272 2.129742 2.118525 2.593274 3.489416 13 H 2.189097 2.432315 2.565517 3.533457 4.326293 14 C 2.538635 3.287873 3.137390 3.019817 4.049496 15 H 3.505872 4.155775 4.033999 4.090070 5.121812 16 H 2.832891 3.688653 3.447528 2.733168 3.759268 6 7 8 9 10 6 H 0.000000 7 C 2.144291 0.000000 8 H 2.584589 1.074722 0.000000 9 C 3.181351 1.316252 2.071083 0.000000 10 H 3.467950 2.094369 3.041595 1.074683 0.000000 11 H 4.096424 2.090361 2.412839 1.073496 1.824863 12 C 2.785111 3.205980 2.976502 4.446580 5.021023 13 H 3.826820 4.086004 3.813083 5.247468 5.807707 14 C 2.801332 3.416116 2.915826 4.724956 5.434331 15 H 3.835514 4.370659 3.716765 5.656052 6.430434 16 H 2.227061 3.055122 2.597706 4.335019 5.039999 11 12 13 14 15 11 H 0.000000 12 C 5.128464 0.000000 13 H 5.870569 1.076959 0.000000 14 C 5.299989 1.316720 2.061492 0.000000 15 H 6.125547 2.084906 2.386638 1.073353 0.000000 16 H 4.912250 2.102032 3.039513 1.072775 1.819932 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655803 1.089999 0.205893 2 1 0 0.254728 1.385104 1.170531 3 1 0 1.066294 1.990290 -0.247560 4 6 0 -0.506279 0.571033 -0.670793 5 1 0 -1.146822 1.407281 -0.929296 6 1 0 -0.109353 0.173964 -1.599858 7 6 0 -1.326082 -0.479470 0.040441 8 1 0 -0.789011 -1.348013 0.375427 9 6 0 -2.616642 -0.378578 0.278756 10 1 0 -3.187922 0.476900 -0.032275 11 1 0 -3.155991 -1.147560 0.798528 12 6 0 1.799291 0.120838 0.427727 13 1 0 2.487143 0.419921 1.200546 14 6 0 2.040234 -0.992068 -0.233437 15 1 0 2.899453 -1.595261 -0.009859 16 1 0 1.403530 -1.353152 -1.017704 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3851016 1.9562305 1.7366457 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 219.2001834854 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= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411hexadienegauche5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002475 0.000578 -0.000255 Ang= 0.29 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723231. 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) = -231.689612778 A.U. after 10 cycles NFock= 10 Conv=0.36D-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 0.000010344 0.000178837 -0.000202243 2 1 0.000045338 -0.000037248 0.000019110 3 1 0.000025869 -0.000126924 0.000177441 4 6 0.000214997 0.000215877 0.000018428 5 1 -0.000123929 -0.000012439 -0.000081874 6 1 0.000120373 -0.000037712 0.000040496 7 6 -0.000323245 -0.000086674 0.000162293 8 1 -0.000107845 0.000042018 -0.000105317 9 6 0.000239563 -0.000323449 -0.000148821 10 1 -0.000047121 0.000161014 0.000137660 11 1 0.000073990 0.000126709 0.000063724 12 6 -0.000301242 -0.000078035 -0.000348967 13 1 0.000052841 0.000046319 0.000084689 14 6 0.000343927 -0.000120431 0.000268804 15 1 -0.000052879 0.000033849 0.000028816 16 1 -0.000170980 0.000018289 -0.000114239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348967 RMS 0.000155512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228174 RMS 0.000089566 Search for a local minimum. Step number 15 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 13 14 15 DE= -2.39D-05 DEPred=-2.82D-05 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 7.34D-02 DXNew= 3.9202D+00 2.2016D-01 Trust test= 8.47D-01 RLast= 7.34D-02 DXMaxT set to 2.33D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00164 0.00249 0.00650 0.01687 0.02017 Eigenvalues --- 0.02778 0.02931 0.03097 0.03688 0.03863 Eigenvalues --- 0.04590 0.05253 0.05416 0.09310 0.09828 Eigenvalues --- 0.12898 0.13321 0.15224 0.15723 0.15995 Eigenvalues --- 0.16237 0.16506 0.17232 0.20889 0.22062 Eigenvalues --- 0.22794 0.24607 0.28254 0.28738 0.30731 Eigenvalues --- 0.37051 0.37143 0.37200 0.37216 0.37235 Eigenvalues --- 0.37279 0.37368 0.37416 0.37504 0.38703 Eigenvalues --- 0.55491 0.57613 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-1.56543682D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87353 0.13486 -0.00839 Iteration 1 RMS(Cart)= 0.00287478 RMS(Int)= 0.00000504 Iteration 2 RMS(Cart)= 0.00000565 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05144 0.00006 0.00003 0.00010 0.00013 2.05157 R2 2.05680 -0.00022 0.00006 -0.00060 -0.00054 2.05627 R3 2.92043 0.00012 0.00005 0.00032 0.00037 2.92080 R4 2.86345 0.00017 -0.00023 0.00098 0.00075 2.86420 R5 2.04966 -0.00009 -0.00004 -0.00016 -0.00020 2.04946 R6 2.05136 -0.00012 0.00001 -0.00024 -0.00023 2.05113 R7 2.85435 0.00010 0.00005 0.00019 0.00025 2.85460 R8 2.03093 0.00002 -0.00015 0.00012 -0.00003 2.03090 R9 2.48736 0.00023 0.00007 0.00009 0.00016 2.48751 R10 2.03086 0.00008 -0.00012 0.00037 0.00025 2.03111 R11 2.02861 -0.00001 0.00006 -0.00016 -0.00011 2.02851 R12 2.03516 -0.00009 0.00005 -0.00031 -0.00027 2.03489 R13 2.48824 -0.00001 -0.00010 0.00005 -0.00005 2.48819 R14 2.02834 0.00001 -0.00003 0.00007 0.00004 2.02838 R15 2.02725 -0.00004 -0.00006 -0.00011 -0.00017 2.02708 A1 1.85948 0.00001 0.00000 0.00012 0.00012 1.85960 A2 1.89395 -0.00002 -0.00011 -0.00044 -0.00055 1.89339 A3 1.89926 -0.00005 0.00011 -0.00068 -0.00056 1.89870 A4 1.90183 -0.00003 0.00011 -0.00018 -0.00006 1.90177 A5 1.88118 0.00004 -0.00049 0.00129 0.00081 1.88199 A6 2.02163 0.00005 0.00035 -0.00009 0.00026 2.02189 A7 1.89691 -0.00003 -0.00001 -0.00010 -0.00011 1.89680 A8 1.91070 0.00008 -0.00026 0.00032 0.00007 1.91076 A9 1.95471 -0.00011 0.00022 -0.00043 -0.00021 1.95450 A10 1.86918 -0.00004 0.00008 -0.00027 -0.00020 1.86899 A11 1.90489 0.00016 -0.00005 0.00125 0.00119 1.90608 A12 1.92523 -0.00006 0.00002 -0.00074 -0.00072 1.92451 A13 2.02373 -0.00013 0.00009 -0.00078 -0.00069 2.02304 A14 2.17014 -0.00006 0.00010 -0.00047 -0.00038 2.16976 A15 2.08919 0.00019 -0.00020 0.00127 0.00107 2.09026 A16 2.12918 -0.00004 -0.00008 -0.00011 -0.00018 2.12900 A17 2.12395 0.00017 -0.00024 0.00117 0.00093 2.12488 A18 2.03005 -0.00013 0.00032 -0.00106 -0.00074 2.02931 A19 1.99262 -0.00004 -0.00053 0.00062 0.00009 1.99270 A20 2.22078 -0.00002 0.00036 -0.00044 -0.00009 2.22069 A21 2.06937 0.00006 0.00021 -0.00011 0.00009 2.06947 A22 2.11399 0.00000 -0.00027 0.00041 0.00014 2.11413 A23 2.14477 0.00013 0.00006 0.00050 0.00056 2.14532 A24 2.02443 -0.00013 0.00021 -0.00090 -0.00070 2.02373 D1 1.20926 0.00003 -0.00217 0.00008 -0.00209 1.20717 D2 -3.03776 0.00001 -0.00222 -0.00012 -0.00235 -3.04010 D3 -0.89667 -0.00008 -0.00224 -0.00113 -0.00337 -0.90004 D4 -0.80887 0.00005 -0.00216 0.00027 -0.00189 -0.81076 D5 1.22730 0.00003 -0.00222 0.00007 -0.00215 1.22515 D6 -2.91480 -0.00006 -0.00223 -0.00094 -0.00317 -2.91797 D7 -2.93260 -0.00002 -0.00186 -0.00122 -0.00308 -2.93569 D8 -0.89643 -0.00004 -0.00191 -0.00143 -0.00334 -0.89978 D9 1.24466 -0.00013 -0.00193 -0.00244 -0.00436 1.24029 D10 -0.78767 0.00002 -0.00079 0.00458 0.00378 -0.78389 D11 2.38574 -0.00006 -0.00237 0.00230 -0.00007 2.38567 D12 1.22228 0.00003 -0.00100 0.00505 0.00406 1.22634 D13 -1.88749 -0.00006 -0.00257 0.00278 0.00021 -1.88728 D14 -2.92619 0.00006 -0.00099 0.00576 0.00478 -2.92142 D15 0.24722 -0.00003 -0.00256 0.00348 0.00092 0.24815 D16 -1.00760 0.00002 -0.00133 0.00149 0.00015 -1.00745 D17 2.11677 -0.00001 -0.00207 0.00227 0.00020 2.11697 D18 -3.10889 0.00002 -0.00142 0.00105 -0.00037 -3.10926 D19 0.01548 -0.00001 -0.00216 0.00184 -0.00033 0.01515 D20 1.12521 0.00000 -0.00150 0.00108 -0.00042 1.12478 D21 -2.03360 -0.00002 -0.00224 0.00186 -0.00038 -2.03398 D22 0.00890 0.00018 0.00164 0.00281 0.00445 0.01335 D23 -3.12937 -0.00004 0.00082 -0.00218 -0.00136 -3.13073 D24 3.13267 0.00015 0.00088 0.00360 0.00448 3.13714 D25 -0.00560 -0.00007 0.00006 -0.00139 -0.00133 -0.00693 D26 3.11274 0.00002 0.00029 0.00153 0.00182 3.11456 D27 -0.02974 0.00018 0.00097 0.00513 0.00610 -0.02364 D28 0.00421 -0.00007 -0.00134 -0.00084 -0.00218 0.00203 D29 -3.13827 0.00009 -0.00065 0.00275 0.00210 -3.13617 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.008274 0.001800 NO RMS Displacement 0.002875 0.001200 NO Predicted change in Energy=-3.032947D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.640850 2.052820 0.168913 2 1 0 -1.697217 1.518257 0.119661 3 1 0 -2.644719 2.752175 -0.664701 4 6 0 -2.684352 2.849202 1.492854 5 1 0 -1.959322 3.653895 1.438121 6 1 0 -3.661492 3.307634 1.607527 7 6 0 -2.371437 1.978597 2.687010 8 1 0 -3.009435 1.124983 2.825930 9 6 0 -1.379389 2.196110 3.524427 10 1 0 -0.717339 3.035958 3.416849 11 1 0 -1.188408 1.543957 4.355386 12 6 0 -3.771987 1.067310 -0.046839 13 1 0 -3.609225 0.380325 -0.859920 14 6 0 -4.904079 0.995007 0.621609 15 1 0 -5.652494 0.268390 0.368561 16 1 0 -5.140683 1.647233 1.439702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085646 0.000000 3 H 1.088129 1.742280 0.000000 4 C 1.545618 2.152094 2.160099 0.000000 5 H 2.153790 2.523487 2.388457 1.084525 0.000000 6 H 2.164689 3.045323 2.550565 1.085409 1.745273 7 C 2.533556 2.694024 3.450663 1.510589 2.129833 8 H 2.838393 3.033228 3.868498 2.203566 3.069878 9 C 3.587658 3.486105 4.411243 2.501349 2.610390 10 H 3.900710 3.759657 4.522651 2.757857 2.416554 11 H 4.460391 4.266253 5.364877 3.483620 3.681927 12 C 1.515668 2.129730 2.119259 2.593983 3.490170 13 H 2.189403 2.431099 2.567889 3.533594 4.326596 14 C 2.538918 3.287812 3.137984 3.020645 4.050675 15 H 3.506287 4.155519 4.035286 4.090782 5.123000 16 H 2.833473 3.690068 3.446628 2.735163 3.761350 6 7 8 9 10 6 H 0.000000 7 C 2.143797 0.000000 8 H 2.583340 1.074707 0.000000 9 C 3.180878 1.316335 2.071777 0.000000 10 H 3.466337 2.094449 3.042156 1.074815 0.000000 11 H 4.096026 2.090921 2.414729 1.073439 1.824507 12 C 2.787147 3.204047 2.972813 4.444397 5.020318 13 H 3.828859 4.082561 3.807854 5.243257 5.805699 14 C 2.804336 3.412859 2.909570 4.721487 5.432093 15 H 3.838767 4.366388 3.709201 5.651108 6.427071 16 H 2.230045 3.055209 2.595494 4.335282 5.040202 11 12 13 14 15 11 H 0.000000 12 C 5.126565 0.000000 13 H 5.866329 1.076819 0.000000 14 C 5.296098 1.316694 2.061410 0.000000 15 H 6.119634 2.084979 2.386765 1.073374 0.000000 16 H 4.912470 2.102247 3.039520 1.072686 1.819478 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656349 1.090868 0.206507 2 1 0 0.255685 1.385232 1.171622 3 1 0 1.067307 1.991052 -0.246049 4 6 0 -0.507068 0.574167 -0.670087 5 1 0 -1.147837 1.411085 -0.925386 6 1 0 -0.111539 0.179865 -1.600783 7 6 0 -1.324694 -0.479594 0.039106 8 1 0 -0.785615 -1.348504 0.369840 9 6 0 -2.615000 -0.380247 0.279893 10 1 0 -3.187994 0.474301 -0.030999 11 1 0 -3.154101 -1.151257 0.796792 12 6 0 1.798712 0.119658 0.427888 13 1 0 2.484592 0.415082 1.203667 14 6 0 2.038245 -0.992919 -0.234289 15 1 0 2.895602 -1.598539 -0.010025 16 1 0 1.404629 -1.349926 -1.022789 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3707173 1.9583684 1.7376862 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 219.2046879218 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= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411hexadienegauche5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000896 -0.000080 0.000017 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=4723231. 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) = -231.689615509 A.U. after 8 cycles NFock= 8 Conv=0.73D-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 -0.000028841 0.000022450 -0.000078740 2 1 0.000001382 -0.000021033 -0.000003478 3 1 -0.000000389 -0.000033123 0.000021266 4 6 -0.000001976 0.000031982 -0.000002593 5 1 -0.000023869 -0.000022373 -0.000013535 6 1 -0.000001927 0.000006499 -0.000002543 7 6 -0.000078675 0.000016215 0.000084072 8 1 0.000028962 -0.000007309 -0.000064657 9 6 -0.000034825 0.000035409 0.000059970 10 1 0.000029745 -0.000030906 -0.000027197 11 1 0.000057931 -0.000017511 0.000009702 12 6 -0.000018238 -0.000079758 0.000013702 13 1 0.000048816 0.000026654 -0.000015971 14 6 0.000061851 0.000086591 -0.000045651 15 1 -0.000009122 -0.000006782 0.000013169 16 1 -0.000030822 -0.000007003 0.000052484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086591 RMS 0.000038343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000084148 RMS 0.000027341 Search for a local minimum. Step number 16 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 13 14 15 16 DE= -2.73D-06 DEPred=-3.03D-06 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-02 DXNew= 3.9202D+00 4.6115D-02 Trust test= 9.00D-01 RLast= 1.54D-02 DXMaxT set to 2.33D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00166 0.00253 0.00647 0.01650 0.02140 Eigenvalues --- 0.02726 0.02908 0.03352 0.03683 0.04337 Eigenvalues --- 0.04690 0.05243 0.05414 0.09306 0.09866 Eigenvalues --- 0.12781 0.13273 0.14806 0.15314 0.15948 Eigenvalues --- 0.16176 0.16475 0.16933 0.20622 0.21814 Eigenvalues --- 0.22847 0.24586 0.28162 0.28662 0.30954 Eigenvalues --- 0.36854 0.37121 0.37167 0.37215 0.37234 Eigenvalues --- 0.37240 0.37325 0.37387 0.37638 0.38790 Eigenvalues --- 0.55309 0.57300 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-1.42015698D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89447 0.08902 0.01327 0.00324 Iteration 1 RMS(Cart)= 0.00102479 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05157 0.00001 0.00000 0.00005 0.00005 2.05162 R2 2.05627 -0.00004 0.00005 -0.00020 -0.00015 2.05612 R3 2.92080 0.00004 -0.00002 0.00017 0.00015 2.92095 R4 2.86420 -0.00005 -0.00011 -0.00004 -0.00015 2.86405 R5 2.04946 -0.00003 0.00001 -0.00011 -0.00011 2.04935 R6 2.05113 0.00000 0.00002 -0.00002 0.00000 2.05112 R7 2.85460 0.00005 -0.00003 0.00022 0.00019 2.85479 R8 2.03090 -0.00002 -0.00002 -0.00005 -0.00006 2.03084 R9 2.48751 0.00006 0.00000 0.00007 0.00007 2.48758 R10 2.03111 0.00000 -0.00004 0.00005 0.00001 2.03112 R11 2.02851 0.00003 0.00002 0.00004 0.00005 2.02856 R12 2.03489 0.00000 0.00003 -0.00005 -0.00002 2.03487 R13 2.48819 -0.00001 0.00000 -0.00004 -0.00004 2.48815 R14 2.02838 0.00001 -0.00001 0.00003 0.00002 2.02840 R15 2.02708 0.00004 0.00000 0.00008 0.00009 2.02717 A1 1.85960 0.00000 -0.00003 0.00008 0.00005 1.85964 A2 1.89339 0.00001 0.00005 -0.00002 0.00003 1.89342 A3 1.89870 -0.00001 0.00004 -0.00022 -0.00017 1.89852 A4 1.90177 0.00001 0.00000 0.00016 0.00016 1.90193 A5 1.88199 0.00000 -0.00013 0.00020 0.00007 1.88206 A6 2.02189 -0.00002 0.00006 -0.00017 -0.00011 2.02178 A7 1.89680 -0.00001 -0.00001 -0.00014 -0.00015 1.89665 A8 1.91076 0.00001 -0.00002 0.00007 0.00005 1.91081 A9 1.95450 -0.00001 0.00002 -0.00018 -0.00016 1.95434 A10 1.86899 0.00000 0.00002 -0.00006 -0.00003 1.86895 A11 1.90608 0.00001 -0.00010 0.00026 0.00017 1.90625 A12 1.92451 0.00001 0.00008 0.00005 0.00013 1.92464 A13 2.02304 -0.00004 0.00008 -0.00039 -0.00031 2.02273 A14 2.16976 0.00001 0.00005 -0.00004 0.00001 2.16978 A15 2.09026 0.00003 -0.00013 0.00040 0.00027 2.09053 A16 2.12900 -0.00002 0.00003 -0.00019 -0.00016 2.12884 A17 2.12488 0.00005 -0.00015 0.00051 0.00036 2.12523 A18 2.02931 -0.00003 0.00013 -0.00032 -0.00019 2.02911 A19 1.99270 -0.00003 -0.00012 -0.00010 -0.00022 1.99248 A20 2.22069 -0.00005 0.00010 -0.00034 -0.00024 2.22045 A21 2.06947 0.00008 0.00002 0.00045 0.00047 2.06994 A22 2.11413 -0.00001 -0.00005 0.00002 -0.00003 2.11410 A23 2.14532 0.00004 -0.00005 0.00030 0.00025 2.14558 A24 2.02373 -0.00003 0.00010 -0.00032 -0.00022 2.02351 D1 1.20717 0.00001 0.00026 0.00020 0.00046 1.20763 D2 -3.04010 0.00000 0.00028 0.00008 0.00036 -3.03974 D3 -0.90004 0.00001 0.00037 0.00008 0.00045 -0.89958 D4 -0.81076 0.00000 0.00027 0.00003 0.00031 -0.81045 D5 1.22515 -0.00001 0.00029 -0.00008 0.00021 1.22536 D6 -2.91797 0.00000 0.00038 -0.00009 0.00030 -2.91767 D7 -2.93569 0.00000 0.00040 -0.00023 0.00017 -2.93551 D8 -0.89978 -0.00001 0.00042 -0.00034 0.00008 -0.89970 D9 1.24029 0.00000 0.00051 -0.00035 0.00017 1.24046 D10 -0.78389 0.00000 -0.00072 0.00061 -0.00011 -0.78400 D11 2.38567 0.00001 -0.00052 0.00032 -0.00020 2.38547 D12 1.22634 -0.00001 -0.00080 0.00069 -0.00011 1.22623 D13 -1.88728 0.00000 -0.00060 0.00040 -0.00020 -1.88748 D14 -2.92142 0.00000 -0.00087 0.00094 0.00007 -2.92134 D15 0.24815 0.00000 -0.00066 0.00065 -0.00002 0.24813 D16 -1.00745 0.00001 -0.00030 -0.00011 -0.00041 -1.00786 D17 2.11697 -0.00003 -0.00044 -0.00175 -0.00219 2.11478 D18 -3.10926 0.00002 -0.00024 0.00001 -0.00024 -3.10950 D19 0.01515 -0.00002 -0.00038 -0.00164 -0.00201 0.01314 D20 1.12478 0.00002 -0.00026 -0.00011 -0.00037 1.12441 D21 -2.03398 -0.00002 -0.00040 -0.00175 -0.00215 -2.03613 D22 0.01335 -0.00002 -0.00023 0.00023 0.00001 0.01336 D23 -3.13073 0.00005 0.00030 0.00170 0.00200 -3.12873 D24 3.13714 -0.00006 -0.00037 -0.00147 -0.00184 3.13530 D25 -0.00693 0.00001 0.00016 -0.00001 0.00015 -0.00678 D26 3.11456 0.00000 -0.00007 0.00032 0.00025 3.11481 D27 -0.02364 -0.00003 -0.00048 0.00015 -0.00033 -0.02397 D28 0.00203 0.00001 0.00014 0.00003 0.00016 0.00219 D29 -3.13617 -0.00002 -0.00027 -0.00015 -0.00042 -3.13659 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002851 0.001800 NO RMS Displacement 0.001025 0.001200 YES Predicted change in Energy=-2.833916D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.640741 2.052895 0.169305 2 1 0 -1.697089 1.518243 0.120832 3 1 0 -2.644132 2.751853 -0.664544 4 6 0 -2.685138 2.849659 1.493080 5 1 0 -1.960351 3.654493 1.438324 6 1 0 -3.662437 3.307891 1.607165 7 6 0 -2.372455 1.979229 2.687553 8 1 0 -3.010644 1.125762 2.826237 9 6 0 -1.379389 2.195805 3.524064 10 1 0 -0.716319 3.034707 3.415340 11 1 0 -1.187255 1.543036 4.354311 12 6 0 -3.771581 1.067210 -0.046658 13 1 0 -3.608091 0.380048 -0.859428 14 6 0 -4.903864 0.995206 0.621454 15 1 0 -5.652108 0.268333 0.368594 16 1 0 -5.140836 1.647482 1.439459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085671 0.000000 3 H 1.088053 1.742269 0.000000 4 C 1.545699 2.152202 2.160229 0.000000 5 H 2.153708 2.523619 2.388382 1.084468 0.000000 6 H 2.164791 3.045426 2.550840 1.085406 1.745204 7 C 2.533570 2.693823 3.450697 1.510690 2.130002 8 H 2.838255 3.032933 3.868340 2.203425 3.069836 9 C 3.586899 3.484539 4.410578 2.501480 2.610670 10 H 3.899243 3.757041 4.521274 2.757820 2.416679 11 H 4.459468 4.264140 5.364013 3.483900 3.682242 12 C 1.515590 2.129555 2.119186 2.593892 3.489951 13 H 2.189172 2.430705 2.567617 3.533428 4.326280 14 C 2.538675 3.287491 3.137832 3.020178 4.050105 15 H 3.506096 4.155218 4.035240 4.090309 5.122448 16 H 2.833395 3.689835 3.446737 2.734696 3.760795 6 7 8 9 10 6 H 0.000000 7 C 2.143976 0.000000 8 H 2.583149 1.074674 0.000000 9 C 3.181752 1.316372 2.071943 0.000000 10 H 3.467525 2.094395 3.042209 1.074820 0.000000 11 H 4.097322 2.091183 2.415341 1.073468 1.824426 12 C 2.787059 3.203941 2.972537 4.443688 5.019073 13 H 3.828747 4.082309 3.807513 5.242050 5.803723 14 C 2.803798 3.412491 2.909020 4.721071 5.431472 15 H 3.838198 4.365875 3.708440 5.650510 6.426313 16 H 2.229517 3.054788 2.594815 4.335288 5.040322 11 12 13 14 15 11 H 0.000000 12 C 5.125786 0.000000 13 H 5.864816 1.076808 0.000000 14 C 5.295991 1.316671 2.061664 0.000000 15 H 6.119291 2.084950 2.387158 1.073383 0.000000 16 H 4.913052 2.102408 3.039832 1.072732 1.819397 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655993 1.090793 0.206538 2 1 0 0.254767 1.384671 1.171596 3 1 0 1.066938 1.991174 -0.245455 4 6 0 -0.506846 0.573829 -0.670809 5 1 0 -1.147488 1.410677 -0.926418 6 1 0 -0.110726 0.179668 -1.601310 7 6 0 -1.324611 -0.480138 0.038133 8 1 0 -0.785284 -1.348899 0.368743 9 6 0 -2.614628 -0.380067 0.280368 10 1 0 -3.187154 0.475324 -0.029080 11 1 0 -3.153756 -1.150228 0.798563 12 6 0 1.798373 0.119821 0.428334 13 1 0 2.483617 0.415411 1.204597 14 6 0 2.038194 -0.992536 -0.234063 15 1 0 2.895379 -1.598294 -0.009473 16 1 0 1.404864 -1.349721 -1.022774 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3696056 1.9586901 1.7381743 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 219.2108814195 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= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411hexadienegauche5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000047 0.000034 -0.000028 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4723231. 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) = -231.689615723 A.U. after 8 cycles NFock= 8 Conv=0.37D-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 0.000003668 -0.000019530 0.000006912 2 1 0.000002034 0.000008863 0.000003918 3 1 -0.000000356 0.000010560 -0.000005214 4 6 -0.000009591 0.000028596 0.000012438 5 1 0.000009924 0.000003031 0.000010577 6 1 0.000001082 0.000000731 -0.000006200 7 6 0.000015994 -0.000008394 -0.000011007 8 1 -0.000003739 0.000000322 0.000007244 9 6 0.000028520 -0.000019861 -0.000042476 10 1 -0.000010228 0.000007723 0.000009192 11 1 -0.000018157 0.000011636 0.000017677 12 6 0.000000176 -0.000027932 0.000027870 13 1 -0.000007446 0.000006851 -0.000013070 14 6 0.000001613 0.000001974 -0.000020332 15 1 -0.000011275 -0.000001590 0.000000104 16 1 -0.000002218 -0.000002980 0.000002367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042476 RMS 0.000013659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000036224 RMS 0.000010364 Search for a local minimum. Step number 17 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 13 14 15 16 17 DE= -2.14D-07 DEPred=-2.83D-07 R= 7.56D-01 Trust test= 7.56D-01 RLast= 4.87D-03 DXMaxT set to 2.33D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00167 0.00248 0.00657 0.01742 0.02106 Eigenvalues --- 0.02876 0.02973 0.03397 0.03671 0.04626 Eigenvalues --- 0.04852 0.05303 0.05466 0.09302 0.09880 Eigenvalues --- 0.12974 0.13384 0.14111 0.15313 0.15908 Eigenvalues --- 0.16137 0.16506 0.16741 0.20433 0.21894 Eigenvalues --- 0.22848 0.24846 0.28025 0.28638 0.32108 Eigenvalues --- 0.36861 0.37121 0.37166 0.37214 0.37219 Eigenvalues --- 0.37273 0.37351 0.37416 0.37723 0.38895 Eigenvalues --- 0.55291 0.57259 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.93628710D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.78213 0.20025 0.01545 -0.00075 0.00293 Iteration 1 RMS(Cart)= 0.00032919 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05162 0.00000 -0.00001 0.00000 -0.00001 2.05162 R2 2.05612 0.00001 0.00003 -0.00002 0.00001 2.05613 R3 2.92095 0.00001 -0.00003 0.00008 0.00005 2.92100 R4 2.86405 0.00003 0.00002 0.00005 0.00006 2.86411 R5 2.04935 0.00001 0.00002 -0.00001 0.00001 2.04936 R6 2.05112 0.00000 0.00000 0.00000 -0.00001 2.05112 R7 2.85479 -0.00001 -0.00005 0.00004 -0.00001 2.85477 R8 2.03084 0.00000 0.00001 -0.00001 0.00000 2.03084 R9 2.48758 -0.00001 -0.00001 0.00000 -0.00001 2.48757 R10 2.03112 0.00000 -0.00001 0.00000 -0.00001 2.03111 R11 2.02856 0.00000 -0.00001 0.00002 0.00001 2.02857 R12 2.03487 0.00000 0.00001 0.00000 0.00001 2.03488 R13 2.48815 0.00000 0.00001 -0.00001 0.00000 2.48815 R14 2.02840 0.00001 0.00000 0.00002 0.00002 2.02842 R15 2.02717 0.00000 -0.00002 0.00003 0.00001 2.02718 A1 1.85964 0.00001 -0.00002 0.00000 -0.00002 1.85962 A2 1.89342 -0.00002 0.00001 -0.00006 -0.00005 1.89337 A3 1.89852 0.00000 0.00003 0.00002 0.00004 1.89857 A4 1.90193 -0.00001 -0.00005 -0.00002 -0.00007 1.90186 A5 1.88206 -0.00001 -0.00002 -0.00003 -0.00006 1.88200 A6 2.02178 0.00004 0.00006 0.00008 0.00014 2.02191 A7 1.89665 0.00001 0.00002 0.00001 0.00003 1.89668 A8 1.91081 0.00000 0.00000 0.00001 0.00000 1.91081 A9 1.95434 -0.00001 0.00002 -0.00005 -0.00003 1.95431 A10 1.86895 0.00000 0.00001 0.00001 0.00002 1.86897 A11 1.90625 -0.00001 -0.00003 -0.00005 -0.00009 1.90617 A12 1.92464 0.00001 -0.00002 0.00008 0.00006 1.92470 A13 2.02273 0.00001 0.00008 -0.00002 0.00005 2.02278 A14 2.16978 -0.00001 0.00000 -0.00005 -0.00004 2.16973 A15 2.09053 0.00000 -0.00008 0.00007 -0.00001 2.09052 A16 2.12884 0.00000 0.00005 -0.00005 0.00000 2.12884 A17 2.12523 0.00000 -0.00011 0.00009 -0.00003 2.12521 A18 2.02911 0.00000 0.00006 -0.00004 0.00002 2.02914 A19 1.99248 -0.00001 0.00001 -0.00006 -0.00006 1.99242 A20 2.22045 0.00002 0.00009 -0.00005 0.00004 2.22049 A21 2.06994 -0.00001 -0.00010 0.00011 0.00001 2.06994 A22 2.11410 0.00001 0.00000 0.00001 0.00001 2.11410 A23 2.14558 0.00000 -0.00006 0.00009 0.00003 2.14561 A24 2.02351 -0.00001 0.00006 -0.00010 -0.00004 2.02347 D1 1.20763 -0.00001 0.00013 -0.00020 -0.00007 1.20757 D2 -3.03974 -0.00001 0.00015 -0.00017 -0.00002 -3.03976 D3 -0.89958 0.00000 0.00014 -0.00010 0.00004 -0.89954 D4 -0.81045 0.00000 0.00018 -0.00016 0.00002 -0.81043 D5 1.22536 0.00000 0.00020 -0.00014 0.00007 1.22542 D6 -2.91767 0.00001 0.00020 -0.00007 0.00013 -2.91754 D7 -2.93551 0.00000 0.00021 -0.00016 0.00005 -2.93546 D8 -0.89970 0.00000 0.00023 -0.00014 0.00009 -0.89960 D9 1.24046 0.00001 0.00022 -0.00007 0.00015 1.24061 D10 -0.78400 -0.00001 -0.00021 -0.00048 -0.00070 -0.78470 D11 2.38547 0.00001 -0.00015 -0.00005 -0.00021 2.38527 D12 1.22623 -0.00001 -0.00024 -0.00049 -0.00073 1.22550 D13 -1.88748 0.00001 -0.00018 -0.00006 -0.00024 -1.88772 D14 -2.92134 -0.00001 -0.00028 -0.00048 -0.00076 -2.92211 D15 0.24813 0.00000 -0.00022 -0.00005 -0.00027 0.24786 D16 -1.00786 0.00000 -0.00002 -0.00039 -0.00041 -1.00827 D17 2.11478 0.00000 0.00033 -0.00048 -0.00015 2.11463 D18 -3.10950 0.00000 -0.00003 -0.00033 -0.00037 -3.10987 D19 0.01314 0.00000 0.00032 -0.00042 -0.00011 0.01303 D20 1.12441 -0.00001 -0.00002 -0.00036 -0.00038 1.12403 D21 -2.03613 0.00000 0.00033 -0.00045 -0.00012 -2.03625 D22 0.01336 0.00001 -0.00003 0.00016 0.00013 0.01349 D23 -3.12873 -0.00003 -0.00037 -0.00024 -0.00060 -3.12933 D24 3.13530 0.00002 0.00033 0.00007 0.00040 3.13571 D25 -0.00678 -0.00002 0.00000 -0.00033 -0.00033 -0.00711 D26 3.11481 -0.00001 -0.00002 -0.00019 -0.00022 3.11460 D27 -0.02397 -0.00001 0.00001 -0.00045 -0.00044 -0.02441 D28 0.00219 0.00000 0.00004 0.00026 0.00030 0.00249 D29 -3.13659 0.00000 0.00007 0.00000 0.00007 -3.13652 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001175 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-3.689381D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0857 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0881 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5457 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5156 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0845 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0854 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5107 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0747 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3164 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0748 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0735 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3167 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0727 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.5497 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4848 -DE/DX = 0.0 ! ! A3 A(2,1,12) 108.7775 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.9723 -DE/DX = 0.0 ! ! A5 A(3,1,12) 107.8341 -DE/DX = 0.0 ! ! A6 A(4,1,12) 115.8393 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.67 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.4813 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.9754 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.0831 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.2202 -DE/DX = 0.0 ! ! A12 A(6,4,7) 110.2738 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.8937 -DE/DX = 0.0 ! ! A14 A(4,7,9) 124.319 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.7785 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.9735 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.7669 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.2596 -DE/DX = 0.0 ! ! A19 A(1,12,13) 114.1607 -DE/DX = 0.0 ! ! A20 A(1,12,14) 127.2223 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.5986 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.1289 -DE/DX = 0.0 ! ! A23 A(12,14,16) 122.9325 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.9384 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 69.1922 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -174.1643 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -51.5423 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -46.4356 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 70.2079 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -167.1701 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) -168.1924 -DE/DX = 0.0 ! ! D8 D(12,1,4,6) -51.5489 -DE/DX = 0.0 ! ! D9 D(12,1,4,7) 71.0731 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) -44.9199 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) 136.6775 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) 70.2579 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) -108.1447 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) -167.3806 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) 14.2168 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -57.7463 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) 121.1678 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -178.1612 -DE/DX = 0.0 ! ! D19 D(5,4,7,9) 0.7529 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 64.4241 -DE/DX = 0.0 ! ! D21 D(6,4,7,9) -116.6618 -DE/DX = 0.0 ! ! D22 D(4,7,9,10) 0.7652 -DE/DX = 0.0 ! ! D23 D(4,7,9,11) -179.2628 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) 179.6397 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) -0.3884 -DE/DX = 0.0 ! ! D26 D(1,12,14,15) 178.4656 -DE/DX = 0.0 ! ! D27 D(1,12,14,16) -1.3734 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.1256 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.7133 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.640741 2.052895 0.169305 2 1 0 -1.697089 1.518243 0.120832 3 1 0 -2.644132 2.751853 -0.664544 4 6 0 -2.685138 2.849659 1.493080 5 1 0 -1.960351 3.654493 1.438324 6 1 0 -3.662437 3.307891 1.607165 7 6 0 -2.372455 1.979229 2.687553 8 1 0 -3.010644 1.125762 2.826237 9 6 0 -1.379389 2.195805 3.524064 10 1 0 -0.716319 3.034707 3.415340 11 1 0 -1.187255 1.543036 4.354311 12 6 0 -3.771581 1.067210 -0.046658 13 1 0 -3.608091 0.380048 -0.859428 14 6 0 -4.903864 0.995206 0.621454 15 1 0 -5.652108 0.268333 0.368594 16 1 0 -5.140836 1.647482 1.439459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085671 0.000000 3 H 1.088053 1.742269 0.000000 4 C 1.545699 2.152202 2.160229 0.000000 5 H 2.153708 2.523619 2.388382 1.084468 0.000000 6 H 2.164791 3.045426 2.550840 1.085406 1.745204 7 C 2.533570 2.693823 3.450697 1.510690 2.130002 8 H 2.838255 3.032933 3.868340 2.203425 3.069836 9 C 3.586899 3.484539 4.410578 2.501480 2.610670 10 H 3.899243 3.757041 4.521274 2.757820 2.416679 11 H 4.459468 4.264140 5.364013 3.483900 3.682242 12 C 1.515590 2.129555 2.119186 2.593892 3.489951 13 H 2.189172 2.430705 2.567617 3.533428 4.326280 14 C 2.538675 3.287491 3.137832 3.020178 4.050105 15 H 3.506096 4.155218 4.035240 4.090309 5.122448 16 H 2.833395 3.689835 3.446737 2.734696 3.760795 6 7 8 9 10 6 H 0.000000 7 C 2.143976 0.000000 8 H 2.583149 1.074674 0.000000 9 C 3.181752 1.316372 2.071943 0.000000 10 H 3.467525 2.094395 3.042209 1.074820 0.000000 11 H 4.097322 2.091183 2.415341 1.073468 1.824426 12 C 2.787059 3.203941 2.972537 4.443688 5.019073 13 H 3.828747 4.082309 3.807513 5.242050 5.803723 14 C 2.803798 3.412491 2.909020 4.721071 5.431472 15 H 3.838198 4.365875 3.708440 5.650510 6.426313 16 H 2.229517 3.054788 2.594815 4.335288 5.040322 11 12 13 14 15 11 H 0.000000 12 C 5.125786 0.000000 13 H 5.864816 1.076808 0.000000 14 C 5.295991 1.316671 2.061664 0.000000 15 H 6.119291 2.084950 2.387158 1.073383 0.000000 16 H 4.913052 2.102408 3.039832 1.072732 1.819397 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655993 1.090793 0.206538 2 1 0 0.254767 1.384671 1.171596 3 1 0 1.066938 1.991174 -0.245455 4 6 0 -0.506846 0.573829 -0.670809 5 1 0 -1.147488 1.410677 -0.926418 6 1 0 -0.110726 0.179668 -1.601310 7 6 0 -1.324611 -0.480138 0.038133 8 1 0 -0.785284 -1.348899 0.368743 9 6 0 -2.614628 -0.380067 0.280368 10 1 0 -3.187154 0.475324 -0.029080 11 1 0 -3.153756 -1.150228 0.798563 12 6 0 1.798373 0.119821 0.428334 13 1 0 2.483617 0.415411 1.204597 14 6 0 2.038194 -0.992536 -0.234063 15 1 0 2.895379 -1.598294 -0.009473 16 1 0 1.404864 -1.349721 -1.022774 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3696056 1.9586901 1.7381743 ********************************************************************** 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 -- -11.17557 -11.17040 -11.16843 -11.16730 -11.15739 Alpha occ. eigenvalues -- -11.15442 -1.10017 -1.04826 -0.97539 -0.87753 Alpha occ. eigenvalues -- -0.76371 -0.73676 -0.66513 -0.62566 -0.60943 Alpha occ. eigenvalues -- -0.59613 -0.55349 -0.52493 -0.50017 -0.47583 Alpha occ. eigenvalues -- -0.46445 -0.36534 -0.35641 Alpha virt. eigenvalues -- 0.18846 0.19532 0.27461 0.29110 0.30968 Alpha virt. eigenvalues -- 0.32085 0.33599 0.35591 0.37049 0.38339 Alpha virt. eigenvalues -- 0.38585 0.40856 0.41999 0.51303 0.51741 Alpha virt. eigenvalues -- 0.59879 0.62281 0.84390 0.91482 0.93317 Alpha virt. eigenvalues -- 0.96474 0.98613 1.01178 1.03127 1.05964 Alpha virt. eigenvalues -- 1.07264 1.10384 1.11516 1.12184 1.13779 Alpha virt. eigenvalues -- 1.18129 1.20419 1.30082 1.33295 1.33921 Alpha virt. eigenvalues -- 1.37845 1.39153 1.39465 1.40810 1.43767 Alpha virt. eigenvalues -- 1.45595 1.47230 1.59950 1.64418 1.66548 Alpha virt. eigenvalues -- 1.73586 1.75849 1.99737 2.06052 2.29488 Alpha virt. eigenvalues -- 2.54708 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452459 0.381817 0.384883 0.254596 -0.039844 -0.046597 2 H 0.381817 0.505615 -0.026777 -0.042943 -0.000658 0.003361 3 H 0.384883 -0.026777 0.502845 -0.039092 -0.002523 -0.000846 4 C 0.254596 -0.042943 -0.039092 5.435339 0.396043 0.384664 5 H -0.039844 -0.000658 -0.002523 0.396043 0.491211 -0.023899 6 H -0.046597 0.003361 -0.000846 0.384664 -0.023899 0.507689 7 C -0.092473 -0.001033 0.003912 0.270660 -0.051074 -0.047955 8 H -0.001415 0.000056 0.000018 -0.037768 0.002104 -0.000476 9 C 0.000543 0.000798 -0.000017 -0.080294 0.001764 0.000435 10 H 0.000034 0.000054 -0.000002 -0.001778 0.002423 0.000082 11 H -0.000076 -0.000012 0.000001 0.002684 0.000067 -0.000063 12 C 0.264562 -0.047601 -0.049775 -0.071701 0.003143 -0.002218 13 H -0.040839 -0.001427 0.000128 0.002176 -0.000028 0.000005 14 C -0.069946 0.001862 -0.000076 -0.004276 -0.000040 0.000827 15 H 0.002439 -0.000046 -0.000059 0.000041 0.000000 -0.000023 16 H -0.002592 0.000039 0.000066 -0.000063 0.000021 0.001450 7 8 9 10 11 12 1 C -0.092473 -0.001415 0.000543 0.000034 -0.000076 0.264562 2 H -0.001033 0.000056 0.000798 0.000054 -0.000012 -0.047601 3 H 0.003912 0.000018 -0.000017 -0.000002 0.000001 -0.049775 4 C 0.270660 -0.037768 -0.080294 -0.001778 0.002684 -0.071701 5 H -0.051074 0.002104 0.001764 0.002423 0.000067 0.003143 6 H -0.047955 -0.000476 0.000435 0.000082 -0.000063 -0.002218 7 C 5.292452 0.396216 0.543254 -0.054723 -0.051675 0.001985 8 H 0.396216 0.440910 -0.039348 0.002184 -0.001927 0.002489 9 C 0.543254 -0.039348 5.197625 0.399620 0.396615 0.000151 10 H -0.054723 0.002184 0.399620 0.472494 -0.021929 -0.000001 11 H -0.051675 -0.001927 0.396615 -0.021929 0.467613 0.000001 12 C 0.001985 0.002489 0.000151 -0.000001 0.000001 5.257899 13 H -0.000077 -0.000002 0.000000 0.000000 0.000000 0.403751 14 C -0.000785 0.001917 0.000082 0.000000 0.000000 0.543305 15 H -0.000007 0.000035 0.000000 0.000000 0.000000 -0.051113 16 H -0.000088 0.000118 0.000026 0.000000 0.000000 -0.051211 13 14 15 16 1 C -0.040839 -0.069946 0.002439 -0.002592 2 H -0.001427 0.001862 -0.000046 0.000039 3 H 0.000128 -0.000076 -0.000059 0.000066 4 C 0.002176 -0.004276 0.000041 -0.000063 5 H -0.000028 -0.000040 0.000000 0.000021 6 H 0.000005 0.000827 -0.000023 0.001450 7 C -0.000077 -0.000785 -0.000007 -0.000088 8 H -0.000002 0.001917 0.000035 0.000118 9 C 0.000000 0.000082 0.000000 0.000026 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.403751 0.543305 -0.051113 -0.051211 13 H 0.460156 -0.045089 -0.002686 0.002263 14 C -0.045089 5.213233 0.397770 0.398281 15 H -0.002686 0.397770 0.463656 -0.022111 16 H 0.002263 0.398281 -0.022111 0.465353 Mulliken charges: 1 1 C -0.447552 2 H 0.226897 3 H 0.227312 4 C -0.468290 5 H 0.221290 6 H 0.223563 7 C -0.208589 8 H 0.234889 9 C -0.421254 10 H 0.201543 11 H 0.208700 12 C -0.203667 13 H 0.221668 14 C -0.437066 15 H 0.212104 16 H 0.208449 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006657 4 C -0.023437 7 C 0.026300 9 C -0.011010 12 C 0.018002 14 C -0.016513 Electronic spatial extent (au): = 750.5715 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2282 Y= 0.3784 Z= 0.0434 Tot= 0.4440 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7216 YY= -37.6421 ZZ= -40.0098 XY= -0.8793 XZ= 0.6981 YZ= -0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0695 YY= 1.1491 ZZ= -1.2186 XY= -0.8793 XZ= 0.6981 YZ= -0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4557 YYY= 0.5183 ZZZ= -0.6864 XYY= 1.0267 XXY= -1.1188 XXZ= 6.7589 XZZ= 2.3387 YZZ= 0.7179 YYZ= -0.3007 XYZ= 4.2528 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.0514 YYYY= -195.5471 ZZZZ= -100.8863 XXXY= -13.6712 XXXZ= 6.6349 YYYX= -2.3413 YYYZ= -2.2335 ZZZX= 2.7129 ZZZY= 2.5328 XXYY= -146.2604 XXZZ= -145.7293 YYZZ= -49.1510 XXYZ= -6.1594 YYXZ= -3.9339 ZZXY= 1.4499 N-N= 2.192108814195D+02 E-N=-9.766096468119D+02 KE= 2.312732383219D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP82|FOpt|RHF|3-21G|C6H10|TC1411|28-Oct-20 13|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-2. 6407410403,2.0528946473,0.1693050791|H,-1.6970885735,1.518243059,0.120 8320594|H,-2.6441320681,2.7518533707,-0.6645437507|C,-2.6851375317,2.8 496587147,1.4930800454|H,-1.960350773,3.6544925713,1.4383242242|H,-3.6 624370229,3.3078913281,1.6071654964|C,-2.3724547937,1.9792291998,2.687 552784|H,-3.0106435843,1.1257624416,2.826237006|C,-1.3793888979,2.1958 05242,3.5240641452|H,-0.7163194765,3.0347071939,3.4153398992|H,-1.1872 547565,1.5430363982,4.3543109875|C,-3.7715810811,1.0672098044,-0.04665 76484|H,-3.6080910686,0.3800479525,-0.8594277318|C,-4.9038640974,0.995 2056077,0.6214543812|H,-5.6521076779,0.2683328492,0.3685937756|H,-5.14 08364965,1.6474824797,1.4394592976||Version=EM64W-G09RevD.01|State=1-A |HF=-231.6896157|RMSD=3.675e-009|RMSF=1.366e-005|Dipole=0.0362669,0.03 38737,-0.1674999|Quadrupole=0.1087907,0.0261836,-0.1349743,1.1424874,- 0.3861922,0.0604548|PG=C01 [X(C6H10)]||@ HE THAT IS UNAWARE OF HIS IGNORANCE WILL BE MISLED BY HIS KNOWLEDGE. -- WHATLEY Job cpu time: 0 days 0 hours 6 minutes 43.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 28 17:47:32 2013.