Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5160. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 26-Feb-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yw10612\Desktop\Year 3\computational lab\part a\gauche 5 t.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.56557 -1.52173 -0.28543 C -0.51218 -0.57947 0.93149 C 0.63576 0.43066 0.7486 C 0.39485 1.25568 -0.52926 C -0.30948 2.41177 -0.46668 C 0.56993 -1.81826 -0.96315 H 0.67286 1.08535 1.59412 H -1.44007 -0.05341 1.01622 H -0.3448 -1.1527 1.81935 H -1.49919 -1.9423 -0.59586 H 0.78357 0.9161 -1.46653 H 0.53283 -2.47294 -1.80867 H 1.56365 -0.0954 0.66386 H -0.47687 2.985 -1.35454 H -0.69821 2.75135 0.4706 H 1.50355 -1.39769 -0.65271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.3552 estimate D2E/DX2 ! ! R3 R(1,10) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.54 estimate D2E/DX2 ! ! R5 R(2,8) 1.07 estimate D2E/DX2 ! ! R6 R(2,9) 1.07 estimate D2E/DX2 ! ! R7 R(3,4) 1.54 estimate D2E/DX2 ! ! R8 R(3,7) 1.07 estimate D2E/DX2 ! ! R9 R(3,13) 1.07 estimate D2E/DX2 ! ! R10 R(4,5) 1.3552 estimate D2E/DX2 ! ! R11 R(4,11) 1.07 estimate D2E/DX2 ! ! R12 R(5,14) 1.07 estimate D2E/DX2 ! ! R13 R(5,15) 1.07 estimate D2E/DX2 ! ! R14 R(6,12) 1.07 estimate D2E/DX2 ! ! R15 R(6,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,10) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,10) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A5 A(1,2,8) 109.4712 estimate D2E/DX2 ! ! A6 A(1,2,9) 109.4712 estimate D2E/DX2 ! ! A7 A(3,2,8) 109.4712 estimate D2E/DX2 ! ! A8 A(3,2,9) 109.4712 estimate D2E/DX2 ! ! A9 A(8,2,9) 109.4712 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A11 A(2,3,7) 109.4712 estimate D2E/DX2 ! ! A12 A(2,3,13) 109.4712 estimate D2E/DX2 ! ! A13 A(4,3,7) 109.4712 estimate D2E/DX2 ! ! A14 A(4,3,13) 109.4712 estimate D2E/DX2 ! ! A15 A(7,3,13) 109.4712 estimate D2E/DX2 ! ! A16 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,11) 120.0 estimate D2E/DX2 ! ! A18 A(5,4,11) 120.0 estimate D2E/DX2 ! ! A19 A(4,5,14) 120.0 estimate D2E/DX2 ! ! A20 A(4,5,15) 120.0 estimate D2E/DX2 ! ! A21 A(14,5,15) 120.0 estimate D2E/DX2 ! ! A22 A(1,6,12) 120.0 estimate D2E/DX2 ! ! A23 A(1,6,16) 120.0 estimate D2E/DX2 ! ! A24 A(12,6,16) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 30.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 150.0 estimate D2E/DX2 ! ! D3 D(6,1,2,9) -90.0 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -150.0 estimate D2E/DX2 ! ! D5 D(10,1,2,8) -30.0 estimate D2E/DX2 ! ! D6 D(10,1,2,9) 90.0 estimate D2E/DX2 ! ! D7 D(2,1,6,12) 180.0 estimate D2E/DX2 ! ! D8 D(2,1,6,16) 0.0 estimate D2E/DX2 ! ! D9 D(10,1,6,12) 0.0 estimate D2E/DX2 ! ! D10 D(10,1,6,16) -180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 60.0 estimate D2E/DX2 ! ! D12 D(1,2,3,7) -180.0 estimate D2E/DX2 ! ! D13 D(1,2,3,13) -60.0 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -60.0 estimate D2E/DX2 ! ! D15 D(8,2,3,7) 60.0 estimate D2E/DX2 ! ! D16 D(8,2,3,13) 180.0 estimate D2E/DX2 ! ! D17 D(9,2,3,4) 180.0 estimate D2E/DX2 ! ! D18 D(9,2,3,7) -60.0 estimate D2E/DX2 ! ! D19 D(9,2,3,13) 60.0 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 90.0 estimate D2E/DX2 ! ! D21 D(2,3,4,11) -90.0 estimate D2E/DX2 ! ! D22 D(7,3,4,5) -30.0 estimate D2E/DX2 ! ! D23 D(7,3,4,11) 150.0 estimate D2E/DX2 ! ! D24 D(13,3,4,5) -150.0 estimate D2E/DX2 ! ! D25 D(13,3,4,11) 30.0 estimate D2E/DX2 ! ! D26 D(3,4,5,14) -180.0 estimate D2E/DX2 ! ! D27 D(3,4,5,15) 0.0 estimate D2E/DX2 ! ! D28 D(11,4,5,14) 0.0 estimate D2E/DX2 ! ! D29 D(11,4,5,15) 180.0 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 -0.565568 -1.521734 -0.285432 2 6 0 -0.512181 -0.579473 0.931488 3 6 0 0.635762 0.430665 0.748596 4 6 0 0.394851 1.255677 -0.529261 5 6 0 -0.309484 2.411774 -0.466678 6 6 0 0.569926 -1.818256 -0.963145 7 1 0 0.672855 1.085353 1.594118 8 1 0 -1.440071 -0.053411 1.016223 9 1 0 -0.344795 -1.152695 1.819349 10 1 0 -1.499191 -1.942303 -0.595864 11 1 0 0.783574 0.916101 -1.466535 12 1 0 0.532833 -2.472944 -1.808667 13 1 0 1.563651 -0.095397 0.663861 14 1 0 -0.476871 2.984996 -1.354539 15 1 0 -0.698208 2.751350 0.470596 16 1 0 1.503550 -1.397687 -0.652713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 2.948875 2.514809 1.540000 0.000000 5 C 3.946000 3.308098 2.509019 1.355200 0.000000 6 C 1.355200 2.509019 2.827019 3.109335 4.348908 7 H 3.444314 2.148263 1.070000 2.148263 2.640315 8 H 2.148263 1.070000 2.148263 2.732978 3.091012 9 H 2.148263 1.070000 2.148263 3.444314 4.234691 10 H 1.070000 2.272510 3.463607 3.717379 4.515538 11 H 3.026256 3.109057 2.272510 1.070000 2.105120 12 H 2.105120 3.490808 3.870547 3.944431 5.135262 13 H 2.732978 2.148263 1.070000 2.148263 3.327561 14 H 4.632653 4.234691 3.490808 2.105120 1.070000 15 H 4.341477 3.367701 2.691159 2.105120 1.070000 16 H 2.105120 2.691159 2.461624 2.878331 4.222996 6 7 8 9 10 6 C 0.000000 7 H 3.870547 0.000000 8 H 3.327561 2.468846 0.000000 9 H 3.003658 2.468846 1.747303 0.000000 10 H 2.105120 4.322095 2.483995 2.790944 0.000000 11 H 2.788503 3.067328 3.471114 4.043534 3.760260 12 H 1.070000 4.925447 4.210284 3.959267 2.425200 13 H 2.569607 1.747303 3.024610 2.468846 3.791962 14 H 4.931552 3.691219 3.972428 5.216465 5.089107 15 H 4.954299 2.432624 2.952076 4.145552 4.879477 16 H 1.070000 3.450187 3.641061 3.096368 3.052261 11 12 13 14 15 11 H 0.000000 12 H 3.415487 0.000000 13 H 2.483995 3.581719 0.000000 14 H 2.425200 5.569098 4.210284 0.000000 15 H 3.052261 5.831274 3.641061 1.853294 0.000000 16 H 2.556224 1.853294 1.852819 4.860302 4.829500 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 -1.555837 0.057210 -0.644208 2 6 0 -0.566107 1.158004 -0.219605 3 6 0 0.417568 0.590510 0.820556 4 6 0 1.193942 -0.587686 0.203550 5 6 0 2.362596 -0.363641 -0.445001 6 6 0 -1.897398 -0.920705 0.229626 7 1 0 1.105237 1.355347 1.115572 8 1 0 -0.022471 1.498522 -1.075997 9 1 0 -1.105536 1.976621 0.209094 10 1 0 -1.973826 0.064486 -1.629161 11 1 0 0.810658 -1.583198 0.286915 12 1 0 -2.585068 -1.685542 -0.065390 13 1 0 -0.126068 0.249991 1.676948 14 1 0 2.902025 -1.182258 -0.873700 15 1 0 2.745880 0.631871 -0.528366 16 1 0 -1.479410 -0.927981 1.214579 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3083981 2.2750938 2.0478399 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 222.6814660839 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 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723547. 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) = -231.675704666 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0023 ********************************************************************** 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 -- -11.17837 -11.17321 -11.16612 -11.16499 -11.15887 Alpha occ. eigenvalues -- -11.15532 -1.10006 -1.03233 -0.96446 -0.87412 Alpha occ. eigenvalues -- -0.76427 -0.73555 -0.67124 -0.63152 -0.59866 Alpha occ. eigenvalues -- -0.58046 -0.55636 -0.53221 -0.48867 -0.48423 Alpha occ. eigenvalues -- -0.46498 -0.35320 -0.34753 Alpha virt. eigenvalues -- 0.17567 0.18644 0.27612 0.28495 0.32192 Alpha virt. eigenvalues -- 0.32651 0.33975 0.36901 0.37149 0.37691 Alpha virt. eigenvalues -- 0.39276 0.41842 0.43260 0.50105 0.50731 Alpha virt. eigenvalues -- 0.57057 0.59620 0.86802 0.91952 0.93812 Alpha virt. eigenvalues -- 0.95567 0.97691 1.01129 1.02312 1.05020 Alpha virt. eigenvalues -- 1.07586 1.08790 1.09856 1.12065 1.16336 Alpha virt. eigenvalues -- 1.17887 1.19529 1.29372 1.33296 1.33883 Alpha virt. eigenvalues -- 1.36558 1.38976 1.40162 1.41883 1.43979 Alpha virt. eigenvalues -- 1.47027 1.49486 1.60520 1.64555 1.68210 Alpha virt. eigenvalues -- 1.76203 1.79664 1.95834 2.14739 2.28464 Alpha virt. eigenvalues -- 2.54431 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.288876 0.271547 -0.081704 -0.004049 0.000306 0.532855 2 C 0.271547 5.448785 0.253843 -0.102084 0.000311 -0.086759 3 C -0.081704 0.253843 5.459002 0.278256 -0.090084 -0.016400 4 C -0.004049 -0.102084 0.278256 5.302119 0.528148 -0.003100 5 C 0.000306 0.000311 -0.090084 0.528148 5.225128 0.000092 6 C 0.532855 -0.086759 -0.016400 -0.003100 0.000092 5.249646 7 H 0.003791 -0.041137 0.395697 -0.041723 -0.000306 0.000220 8 H -0.044765 0.383636 -0.040854 -0.001535 0.002895 0.002759 9 H -0.043838 0.381846 -0.042344 0.004490 -0.000024 -0.000357 10 H 0.402717 -0.029979 0.001975 -0.000121 -0.000025 -0.040061 11 H 0.001087 0.000806 -0.030252 0.399562 -0.038466 0.001451 12 H -0.048599 0.002517 0.000147 -0.000010 0.000001 0.395029 13 H -0.002876 -0.045243 0.387586 -0.045002 0.002584 -0.002378 14 H -0.000006 -0.000052 0.002518 -0.050480 0.395047 -0.000002 15 H -0.000022 0.000228 -0.001836 -0.054731 0.400173 -0.000004 16 H -0.054231 -0.002379 -0.002768 -0.000639 0.000019 0.400631 7 8 9 10 11 12 1 C 0.003791 -0.044765 -0.043838 0.402717 0.001087 -0.048599 2 C -0.041137 0.383636 0.381846 -0.029979 0.000806 0.002517 3 C 0.395697 -0.040854 -0.042344 0.001975 -0.030252 0.000147 4 C -0.041723 -0.001535 0.004490 -0.000121 0.399562 -0.000010 5 C -0.000306 0.002895 -0.000024 -0.000025 -0.038466 0.000001 6 C 0.000220 0.002759 -0.000357 -0.040061 0.001451 0.395029 7 H 0.476612 -0.001816 -0.000713 -0.000025 0.001572 -0.000001 8 H -0.001816 0.495292 -0.023089 -0.001739 -0.000006 -0.000041 9 H -0.000713 -0.023089 0.495208 0.000615 -0.000016 -0.000062 10 H -0.000025 -0.001739 0.000615 0.440031 -0.000003 -0.001493 11 H 0.001572 -0.000006 -0.000016 -0.000003 0.431659 0.000028 12 H -0.000001 -0.000041 -0.000062 -0.001493 0.000028 0.458175 13 H -0.022878 0.003308 -0.001395 -0.000023 -0.001586 0.000022 14 H 0.000042 -0.000017 0.000001 0.000000 -0.001258 0.000000 15 H 0.001524 0.000407 -0.000008 0.000000 0.001923 0.000000 16 H 0.000119 0.000042 0.000190 0.001876 -0.000210 -0.018805 13 14 15 16 1 C -0.002876 -0.000006 -0.000022 -0.054231 2 C -0.045243 -0.000052 0.000228 -0.002379 3 C 0.387586 0.002518 -0.001836 -0.002768 4 C -0.045002 -0.050480 -0.054731 -0.000639 5 C 0.002584 0.395047 0.400173 0.000019 6 C -0.002378 -0.000002 -0.000004 0.400631 7 H -0.022878 0.000042 0.001524 0.000119 8 H 0.003308 -0.000017 0.000407 0.000042 9 H -0.001395 0.000001 -0.000008 0.000190 10 H -0.000023 0.000000 0.000000 0.001876 11 H -0.001586 -0.001258 0.001923 -0.000210 12 H 0.000022 0.000000 0.000000 -0.018805 13 H 0.505840 -0.000053 0.000053 0.001538 14 H -0.000053 0.464135 -0.019180 0.000000 15 H 0.000053 -0.019180 0.469125 -0.000001 16 H 0.001538 0.000000 -0.000001 0.465601 Mulliken charges: 1 1 C -0.221088 2 C -0.435884 3 C -0.472782 4 C -0.209101 5 C -0.425798 6 C -0.433621 7 H 0.229022 8 H 0.225524 9 H 0.229496 10 H 0.226256 11 H 0.233709 12 H 0.213092 13 H 0.220503 14 H 0.209306 15 H 0.202349 16 H 0.209019 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005168 2 C 0.019135 3 C -0.023256 4 C 0.024608 5 C -0.014144 6 C -0.011511 Electronic spatial extent (au): = 680.5042 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2132 Y= 0.2956 Z= -0.0122 Tot= 0.3646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6520 YY= -37.2863 ZZ= -38.8578 XY= 1.3824 XZ= -0.2710 YZ= -0.3247 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7200 YY= 1.6457 ZZ= 0.0742 XY= 1.3824 XZ= -0.2710 YZ= -0.3247 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.7518 YYY= -0.6065 ZZZ= -0.0888 XYY= 0.5582 XXY= -1.8899 XXZ= -7.6257 XZZ= -4.2841 YZZ= 0.7587 YYZ= 0.3988 XYZ= 1.4819 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -628.5024 YYYY= -197.1040 ZZZZ= -126.5000 XXXY= 13.6776 XXXZ= -5.9252 YYYX= 1.6701 YYYZ= 1.7487 ZZZX= 3.3852 ZZZY= -2.3631 XXYY= -122.8606 XXZZ= -122.4036 YYZZ= -55.3708 XXYZ= 5.8447 YYXZ= -2.8980 ZZXY= 1.1195 N-N= 2.226814660839D+02 E-N=-9.835100398289D+02 KE= 2.311491611880D+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 0.049690426 -0.003777864 -0.011902081 2 6 0.004632754 -0.008844062 -0.022812553 3 6 -0.011416071 0.006841338 -0.020424648 4 6 -0.022318001 0.044939789 0.021803944 5 6 0.029225796 -0.045362810 -0.008443841 6 6 -0.048815540 0.002879185 0.020834285 7 1 0.002336730 0.005751833 0.007134129 8 1 -0.007495248 0.004804031 0.002485439 9 1 -0.001677500 -0.006515077 0.010406107 10 1 -0.003182605 -0.000212371 0.001826117 11 1 0.000345575 -0.002472996 0.001064148 12 1 0.004688306 -0.001259119 -0.001607135 13 1 0.008041467 0.000225170 0.005936225 14 1 -0.003820862 0.004110615 0.001000457 15 1 -0.002233209 0.005180174 0.000148681 16 1 0.001997983 -0.006287835 -0.007449275 ------------------------------------------------------------------- Cartesian Forces: Max 0.049690426 RMS 0.016633210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043152282 RMS 0.011801929 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-3.23105719D-02 EMin= 2.36824078D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.923 Iteration 1 RMS(Cart)= 0.21951295 RMS(Int)= 0.01137854 Iteration 2 RMS(Cart)= 0.01635127 RMS(Int)= 0.00073385 Iteration 3 RMS(Cart)= 0.00020170 RMS(Int)= 0.00072370 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00072370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00380 0.00000 0.01104 0.01104 2.92122 R2 2.56096 -0.04017 0.00000 -0.06483 -0.06483 2.49613 R3 2.02201 0.00233 0.00000 0.00531 0.00531 2.02732 R4 2.91018 0.01175 0.00000 0.03413 0.03413 2.94431 R5 2.02201 0.00906 0.00000 0.02065 0.02065 2.04266 R6 2.02201 0.01186 0.00000 0.02705 0.02705 2.04906 R7 2.91018 -0.00968 0.00000 -0.02814 -0.02814 2.88204 R8 2.02201 0.00924 0.00000 0.02106 0.02106 2.04307 R9 2.02201 0.00639 0.00000 0.01458 0.01458 2.03658 R10 2.56096 -0.04315 0.00000 -0.06965 -0.06965 2.49131 R11 2.02201 -0.00002 0.00000 -0.00005 -0.00005 2.02196 R12 2.02201 0.00197 0.00000 0.00449 0.00449 2.02650 R13 2.02201 0.00259 0.00000 0.00590 0.00590 2.02790 R14 2.02201 0.00188 0.00000 0.00428 0.00428 2.02629 R15 2.02201 -0.00289 0.00000 -0.00659 -0.00659 2.01542 A1 2.09440 0.03806 0.00000 0.13917 0.13884 2.23323 A2 2.09440 -0.02179 0.00000 -0.08285 -0.08317 2.01123 A3 2.09440 -0.01627 0.00000 -0.05632 -0.05666 2.03773 A4 1.91063 0.04125 0.00000 0.16337 0.16259 2.07323 A5 1.91063 -0.01054 0.00000 -0.03229 -0.03157 1.87906 A6 1.91063 -0.01376 0.00000 -0.04172 -0.04497 1.86566 A7 1.91063 -0.01392 0.00000 -0.05598 -0.05600 1.85464 A8 1.91063 -0.00706 0.00000 -0.00710 -0.00866 1.90197 A9 1.91063 0.00403 0.00000 -0.02629 -0.02861 1.88202 A10 1.91063 0.01056 0.00000 0.04661 0.04586 1.95649 A11 1.91063 -0.00247 0.00000 -0.01602 -0.01552 1.89511 A12 1.91063 -0.00101 0.00000 0.01318 0.01176 1.92239 A13 1.91063 -0.00549 0.00000 -0.03388 -0.03348 1.87715 A14 1.91063 -0.00008 0.00000 0.02201 0.02063 1.93127 A15 1.91063 -0.00152 0.00000 -0.03191 -0.03177 1.87886 A16 2.09440 0.01057 0.00000 0.03866 0.03864 2.13304 A17 2.09440 -0.00791 0.00000 -0.03194 -0.03196 2.06244 A18 2.09440 -0.00266 0.00000 -0.00672 -0.00674 2.08765 A19 2.09440 0.00375 0.00000 0.01797 0.01797 2.11237 A20 2.09440 0.00314 0.00000 0.01506 0.01506 2.10945 A21 2.09440 -0.00689 0.00000 -0.03303 -0.03304 2.06136 A22 2.09440 -0.00006 0.00000 -0.00031 -0.00037 2.09403 A23 2.09440 0.00963 0.00000 0.04619 0.04613 2.14053 A24 2.09440 -0.00956 0.00000 -0.04588 -0.04594 2.04846 D1 0.52360 0.00493 0.00000 0.08502 0.08432 0.60791 D2 2.61799 0.00668 0.00000 0.09673 0.09625 2.71424 D3 -1.57080 -0.00326 0.00000 0.01922 0.02000 -1.55079 D4 -2.61799 0.00251 0.00000 0.03475 0.03431 -2.58368 D5 -0.52360 0.00426 0.00000 0.04646 0.04624 -0.47736 D6 1.57080 -0.00568 0.00000 -0.03106 -0.03000 1.54079 D7 3.14159 -0.00186 0.00000 -0.03529 -0.03548 3.10612 D8 0.00000 -0.00054 0.00000 -0.01468 -0.01488 -0.01488 D9 0.00000 0.00056 0.00000 0.01499 0.01518 0.01518 D10 -3.14159 0.00188 0.00000 0.03559 0.03578 -3.10581 D11 1.04720 0.00304 0.00000 0.03917 0.03823 1.08542 D12 3.14159 0.00128 0.00000 0.01641 0.01517 -3.12642 D13 -1.04720 -0.00271 0.00000 -0.02441 -0.02586 -1.07306 D14 -1.04720 -0.00079 0.00000 0.01295 0.01391 -1.03328 D15 1.04720 -0.00255 0.00000 -0.00981 -0.00914 1.03805 D16 -3.14159 -0.00654 0.00000 -0.05063 -0.05017 3.09142 D17 3.14159 0.00713 0.00000 0.08378 0.08456 -3.05704 D18 -1.04720 0.00536 0.00000 0.06101 0.06150 -0.98570 D19 1.04720 0.00137 0.00000 0.02020 0.02047 1.06767 D20 1.57080 -0.00149 0.00000 -0.01610 -0.01660 1.55420 D21 -1.57080 -0.00092 0.00000 -0.00435 -0.00491 -1.57571 D22 -0.52360 -0.00157 0.00000 -0.00427 -0.00411 -0.52771 D23 2.61799 -0.00101 0.00000 0.00748 0.00757 2.62557 D24 -2.61799 0.00369 0.00000 0.04207 0.04251 -2.57549 D25 0.52360 0.00426 0.00000 0.05382 0.05419 0.57779 D26 -3.14159 0.00114 0.00000 0.01931 0.01936 -3.12223 D27 0.00000 0.00095 0.00000 0.01624 0.01629 0.01629 D28 0.00000 0.00058 0.00000 0.00756 0.00751 0.00751 D29 3.14159 0.00038 0.00000 0.00449 0.00444 -3.13715 Item Value Threshold Converged? Maximum Force 0.043152 0.000450 NO RMS Force 0.011802 0.000300 NO Maximum Displacement 0.785825 0.001800 NO RMS Displacement 0.218331 0.001200 NO Predicted change in Energy=-1.826562D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.489797 -1.614479 -0.314503 2 6 0 -0.430323 -0.577674 0.830544 3 6 0 0.635496 0.556676 0.760983 4 6 0 0.435050 1.458675 -0.452350 5 6 0 -0.337377 2.526357 -0.414393 6 6 0 0.514534 -2.109318 -1.015368 7 1 0 0.541104 1.172740 1.644404 8 1 0 -1.392148 -0.086781 0.878765 9 1 0 -0.294450 -1.133107 1.751830 10 1 0 -1.466269 -2.003710 -0.528810 11 1 0 0.935104 1.199935 -1.362209 12 1 0 0.329397 -2.852742 -1.765568 13 1 0 1.627173 0.134725 0.761276 14 1 0 -0.478721 3.137591 -1.284110 15 1 0 -0.845127 2.806656 0.488496 16 1 0 1.526989 -1.813528 -0.857585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545844 0.000000 3 C 2.671492 1.558063 0.000000 4 C 3.212261 2.557617 1.525109 0.000000 5 C 4.144845 3.345672 2.491513 1.318344 0.000000 6 C 1.320893 2.577999 3.205866 3.613016 4.751464 7 H 3.559307 2.161016 1.081146 2.118816 2.615847 8 H 2.138221 1.080930 2.130552 2.738422 3.100531 9 H 2.130637 1.084314 2.168397 3.479643 4.252769 10 H 1.072812 2.225894 3.554794 3.950819 4.670011 11 H 3.323997 3.135674 2.238636 1.069974 2.068081 12 H 2.076044 3.534530 4.254560 4.508217 5.586141 13 H 2.949336 2.178440 1.077713 2.155664 3.310825 14 H 4.849993 4.275196 3.476349 2.084601 1.072377 15 H 4.507495 3.426770 2.707195 2.083530 1.073120 16 H 2.098090 2.864993 3.005393 3.473306 4.744142 6 7 8 9 10 6 C 0.000000 7 H 4.224571 0.000000 8 H 3.363605 2.431062 0.000000 9 H 3.043819 2.454918 1.749852 0.000000 10 H 2.042419 4.340765 2.379365 2.707846 0.000000 11 H 3.353853 3.032441 3.477600 4.080702 4.089558 12 H 1.072266 5.279889 4.196040 3.964646 2.339837 13 H 3.070857 1.742680 3.029715 2.506239 3.975753 14 H 5.346852 3.671087 3.988602 5.243067 5.289490 15 H 5.317621 2.434634 2.970441 4.173846 4.955841 16 H 1.066514 4.018670 3.810240 3.254176 3.017259 11 12 13 14 15 11 H 0.000000 12 H 4.117495 0.000000 13 H 2.474433 4.122393 0.000000 14 H 2.399898 6.063740 4.199475 0.000000 15 H 3.029172 6.203958 3.650465 1.840082 0.000000 16 H 3.112223 1.827191 2.535042 5.358952 5.365163 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 -1.661605 0.065579 -0.575701 2 6 0 -0.532330 1.060508 -0.222870 3 6 0 0.572792 0.615780 0.781363 4 6 0 1.371679 -0.576128 0.264553 5 6 0 2.452324 -0.429842 -0.476282 6 6 0 -2.232136 -0.828359 0.211780 7 1 0 1.263396 1.436115 0.919180 8 1 0 -0.022036 1.316380 -1.140769 9 1 0 -1.009668 1.958568 0.153124 10 1 0 -2.050184 0.149374 -1.572150 11 1 0 1.027558 -1.559235 0.509351 12 1 0 -3.033293 -1.436319 -0.160089 13 1 0 0.134776 0.392725 1.740454 14 1 0 2.989739 -1.281748 -0.844295 15 1 0 2.817466 0.546712 -0.730449 16 1 0 -1.942096 -0.967800 1.228581 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7751221 1.9449494 1.7992001 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 217.8258089086 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= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yw10612\Desktop\Year 3\computational lab\part a\gauche 5 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999623 0.019419 -0.005915 0.018497 Ang= 3.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723272. 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) = -231.684984233 A.U. after 13 cycles NFock= 13 Conv=0.26D-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 0.009754110 0.007356658 0.002231711 2 6 -0.000970836 -0.004992523 -0.008820074 3 6 -0.002888137 -0.003003375 -0.012681780 4 6 -0.003264540 -0.000086267 0.007644002 5 6 0.004657159 -0.004857184 -0.002438527 6 6 -0.008384063 0.004460883 0.007172072 7 1 -0.000886038 -0.002313823 0.003947769 8 1 -0.002849619 -0.001262514 0.001395761 9 1 -0.000703253 0.000728677 0.003012130 10 1 -0.004340819 0.002507175 0.002222161 11 1 0.001063399 -0.003612888 -0.001918530 12 1 0.002531187 -0.000714226 -0.000993622 13 1 0.004329086 -0.001496087 -0.000595565 14 1 -0.002040452 0.002077776 0.001189220 15 1 -0.001543100 0.003201723 -0.000339070 16 1 0.005535917 0.002005995 -0.001027659 ------------------------------------------------------------------- Cartesian Forces: Max 0.012681780 RMS 0.004274612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018935983 RMS 0.004427811 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= -9.28D-03 DEPred=-1.83D-02 R= 5.08D-01 TightC=F SS= 1.41D+00 RLast= 3.68D-01 DXNew= 5.0454D-01 1.1054D+00 Trust test= 5.08D-01 RLast= 3.68D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00244 0.01231 0.01252 Eigenvalues --- 0.02679 0.02681 0.02682 0.02689 0.03396 Eigenvalues --- 0.04082 0.05298 0.05433 0.09155 0.10143 Eigenvalues --- 0.12725 0.13426 0.15235 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16076 0.21308 0.21971 Eigenvalues --- 0.22028 0.26167 0.28285 0.28519 0.35479 Eigenvalues --- 0.36515 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39231 Eigenvalues --- 0.52310 0.54340 RFO step: Lambda=-4.06935228D-03 EMin= 2.36256657D-03 Quartic linear search produced a step of -0.24201. Iteration 1 RMS(Cart)= 0.14405843 RMS(Int)= 0.00704131 Iteration 2 RMS(Cart)= 0.01040260 RMS(Int)= 0.00021930 Iteration 3 RMS(Cart)= 0.00005505 RMS(Int)= 0.00021479 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00021479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92122 -0.01778 -0.00267 -0.04249 -0.04517 2.87605 R2 2.49613 -0.00513 0.01569 -0.03386 -0.01817 2.47795 R3 2.02732 0.00260 -0.00129 0.00737 0.00608 2.03340 R4 2.94431 -0.00751 -0.00826 -0.00654 -0.01480 2.92951 R5 2.04266 0.00202 -0.00500 0.01233 0.00733 2.05000 R6 2.04906 0.00210 -0.00655 0.01503 0.00849 2.05754 R7 2.88204 -0.00508 0.00681 -0.02424 -0.01743 2.86461 R8 2.04307 0.00198 -0.00510 0.01242 0.00732 2.05039 R9 2.03658 0.00457 -0.00353 0.01505 0.01152 2.04811 R10 2.49131 -0.00033 0.01686 -0.02913 -0.01227 2.47903 R11 2.02196 0.00300 0.00001 0.00605 0.00606 2.02802 R12 2.02650 0.00049 -0.00109 0.00278 0.00169 2.02819 R13 2.02790 0.00128 -0.00143 0.00494 0.00351 2.03142 R14 2.02629 0.00075 -0.00104 0.00323 0.00219 2.02848 R15 2.01542 0.00566 0.00159 0.00881 0.01040 2.02582 A1 2.23323 -0.00845 -0.03360 0.02348 -0.01062 2.22261 A2 2.01123 -0.00060 0.02013 -0.03782 -0.01818 1.99304 A3 2.03773 0.00907 0.01371 0.01649 0.02970 2.06743 A4 2.07323 -0.01894 -0.03935 -0.00925 -0.04851 2.02471 A5 1.87906 0.00450 0.00764 0.00419 0.01207 1.89113 A6 1.86566 0.00731 0.01088 -0.00153 0.00954 1.87521 A7 1.85464 0.00768 0.01355 0.01631 0.03009 1.88473 A8 1.90197 0.00358 0.00210 -0.00608 -0.00401 1.89796 A9 1.88202 -0.00343 0.00692 -0.00328 0.00406 1.88608 A10 1.95649 -0.00279 -0.01110 0.00469 -0.00636 1.95013 A11 1.89511 -0.00149 0.00376 -0.00903 -0.00542 1.88969 A12 1.92239 0.00077 -0.00285 -0.00792 -0.01061 1.91178 A13 1.87715 0.00397 0.00810 0.02308 0.03112 1.90827 A14 1.93127 -0.00003 -0.00499 -0.00705 -0.01188 1.91939 A15 1.87886 -0.00030 0.00769 -0.00339 0.00427 1.88313 A16 2.13304 0.00496 -0.00935 0.03118 0.02182 2.15486 A17 2.06244 -0.00497 0.00773 -0.03153 -0.02380 2.03864 A18 2.08765 0.00000 0.00163 0.00024 0.00187 2.08952 A19 2.11237 0.00197 -0.00435 0.01534 0.01098 2.12335 A20 2.10945 0.00236 -0.00364 0.01616 0.01251 2.12196 A21 2.06136 -0.00433 0.00799 -0.03148 -0.02350 2.03786 A22 2.09403 0.00290 0.00009 0.01350 0.01342 2.10744 A23 2.14053 -0.00030 -0.01116 0.01473 0.00339 2.14392 A24 2.04846 -0.00258 0.01112 -0.02768 -0.01674 2.03172 D1 0.60791 -0.00200 -0.02040 -0.17832 -0.19825 0.40967 D2 2.71424 -0.00120 -0.02329 -0.15949 -0.18238 2.53186 D3 -1.55079 0.00068 -0.00484 -0.16199 -0.16668 -1.71747 D4 -2.58368 -0.00130 -0.00830 -0.12412 -0.13263 -2.71632 D5 -0.47736 -0.00050 -0.01119 -0.10529 -0.11677 -0.59412 D6 1.54079 0.00138 0.00726 -0.10779 -0.10107 1.43973 D7 3.10612 0.00013 0.00859 0.02480 0.03388 3.14000 D8 -0.01488 -0.00111 0.00360 -0.00687 -0.00277 -0.01764 D9 0.01518 -0.00034 -0.00367 -0.02879 -0.03297 -0.01779 D10 -3.10581 -0.00158 -0.00866 -0.06046 -0.06962 3.10776 D11 1.08542 -0.00083 -0.00925 -0.01481 -0.02404 1.06138 D12 -3.12642 0.00143 -0.00367 0.01074 0.00710 -3.11933 D13 -1.07306 0.00063 0.00626 -0.00322 0.00311 -1.06995 D14 -1.03328 -0.00029 -0.00337 -0.02751 -0.03093 -1.06422 D15 1.03805 0.00198 0.00221 -0.00196 0.00021 1.03826 D16 3.09142 0.00118 0.01214 -0.01592 -0.00378 3.08764 D17 -3.05704 -0.00208 -0.02046 -0.02925 -0.04975 -3.10678 D18 -0.98570 0.00018 -0.01488 -0.00370 -0.01860 -1.00430 D19 1.06767 -0.00062 -0.00495 -0.01767 -0.02259 1.04508 D20 1.55420 0.00072 0.00402 0.07730 0.08143 1.63563 D21 -1.57571 0.00108 0.00119 0.08852 0.08980 -1.48591 D22 -0.52771 0.00165 0.00100 0.07081 0.07176 -0.45595 D23 2.62557 0.00200 -0.00183 0.08203 0.08013 2.70569 D24 -2.57549 -0.00031 -0.01029 0.06521 0.05489 -2.52060 D25 0.57779 0.00005 -0.01311 0.07643 0.06326 0.64105 D26 -3.12223 0.00030 -0.00469 0.00757 0.00291 -3.11932 D27 0.01629 0.00062 -0.00394 0.01573 0.01181 0.02810 D28 0.00751 -0.00009 -0.00182 -0.00401 -0.00585 0.00166 D29 -3.13715 0.00023 -0.00107 0.00415 0.00305 -3.13410 Item Value Threshold Converged? Maximum Force 0.018936 0.000450 NO RMS Force 0.004428 0.000300 NO Maximum Displacement 0.667012 0.001800 NO RMS Displacement 0.145842 0.001200 NO Predicted change in Energy=-2.133849D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.483512 -1.615438 -0.255632 2 6 0 -0.474028 -0.606461 0.883747 3 6 0 0.596696 0.510942 0.793316 4 6 0 0.420044 1.358277 -0.451160 5 6 0 -0.265595 2.476464 -0.473624 6 6 0 0.510624 -1.924252 -1.052986 7 1 0 0.506435 1.140506 1.672389 8 1 0 -1.449111 -0.133199 0.929051 9 1 0 -0.324311 -1.160470 1.809032 10 1 0 -1.431222 -2.102517 -0.405445 11 1 0 0.873974 0.994299 -1.352926 12 1 0 0.386179 -2.658087 -1.826449 13 1 0 1.585401 0.067053 0.801676 14 1 0 -0.388905 3.043598 -1.376435 15 1 0 -0.726904 2.871861 0.413188 16 1 0 1.474871 -1.460560 -0.986340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521943 0.000000 3 C 2.605501 1.550231 0.000000 4 C 3.114101 2.538018 1.515884 0.000000 5 C 4.103495 3.374955 2.492380 1.311848 0.000000 6 C 1.311276 2.541072 3.057190 3.338472 4.506048 7 H 3.506065 2.152942 1.085019 2.136433 2.643139 8 H 2.129058 1.084811 2.149108 2.761018 3.190383 9 H 2.120184 1.088804 2.161839 3.465057 4.294328 10 H 1.076031 2.194634 3.518472 3.925095 4.725505 11 H 3.139674 3.063046 2.217403 1.073180 2.066059 12 H 2.076282 3.506321 4.117067 4.245439 5.349631 13 H 2.868637 2.168319 1.083811 2.143575 3.295123 14 H 4.792887 4.294019 3.477582 2.085866 1.073272 15 H 4.543392 3.519104 2.733194 2.086510 1.074980 16 H 2.095993 2.832829 2.797354 3.056946 4.335003 6 7 8 9 10 6 C 0.000000 7 H 4.101271 0.000000 8 H 3.313141 2.449293 0.000000 9 H 3.077601 2.450164 1.759212 0.000000 10 H 2.054715 4.311509 2.378952 2.648889 0.000000 11 H 2.956337 3.051064 3.446070 4.009601 3.975163 12 H 1.073427 5.165815 4.163668 3.995545 2.372943 13 H 2.925784 1.753456 3.043779 2.483663 3.906941 14 H 5.058983 3.703879 4.065875 5.274994 5.339639 15 H 5.165640 2.470688 3.133382 4.286042 5.090251 16 H 1.072019 3.843469 3.739021 3.337846 3.032314 11 12 13 14 15 11 H 0.000000 12 H 3.715117 0.000000 13 H 2.451168 3.971343 0.000000 14 H 2.407289 5.771697 4.183524 0.000000 15 H 3.034338 6.069206 3.655766 1.829340 0.000000 16 H 2.553781 1.823487 2.354319 4.890120 5.057308 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 -1.662978 0.082129 -0.530757 2 6 0 -0.583313 1.109345 -0.221792 3 6 0 0.527145 0.654181 0.759496 4 6 0 1.293123 -0.540016 0.225570 5 6 0 2.406884 -0.437369 -0.459955 6 6 0 -2.021035 -0.941732 0.206095 7 1 0 1.211451 1.483171 0.907029 8 1 0 -0.109133 1.397443 -1.153977 9 1 0 -1.076967 1.987457 0.191389 10 1 0 -2.159607 0.234212 -1.473134 11 1 0 0.872789 -1.508972 0.415728 12 1 0 -2.802879 -1.602964 -0.115988 13 1 0 0.085719 0.411873 1.719222 14 1 0 2.915099 -1.302162 -0.841746 15 1 0 2.857611 0.517416 -0.661975 16 1 0 -1.553037 -1.176694 1.141507 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5102568 2.1139516 1.8888013 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 220.5121610138 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= 9.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yw10612\Desktop\Year 3\computational lab\part a\gauche 5 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 -0.006201 -0.004435 -0.012454 Ang= -1.67 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723402. 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) = -231.687641020 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006137196 0.006515702 0.002695797 2 6 0.002358172 -0.002912058 -0.002268331 3 6 -0.000667339 -0.001861850 -0.004103869 4 6 0.002542063 -0.003982921 0.002757951 5 6 -0.001643175 0.004870216 -0.000385365 6 6 0.003512020 -0.001154749 -0.003445800 7 1 0.000566340 -0.001056413 -0.000124674 8 1 0.000427793 -0.000719214 0.001181206 9 1 -0.002389500 0.001915594 0.000836266 10 1 0.000142494 -0.001825055 0.001698348 11 1 -0.000811166 -0.000957727 -0.000238389 12 1 0.001389166 -0.000232253 -0.000040982 13 1 0.000601339 0.000406172 0.001148777 14 1 -0.000738694 0.000647945 0.000422769 15 1 -0.000450267 0.000954786 -0.000468069 16 1 0.001297949 -0.000608174 0.000334366 ------------------------------------------------------------------- Cartesian Forces: Max 0.006515702 RMS 0.002232979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007086616 RMS 0.001554773 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 1 2 3 DE= -2.66D-03 DEPred=-2.13D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.46D-01 DXNew= 8.4853D-01 1.3395D+00 Trust test= 1.25D+00 RLast= 4.46D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00203 0.00238 0.00263 0.01249 0.01367 Eigenvalues --- 0.02679 0.02681 0.02683 0.02793 0.03629 Eigenvalues --- 0.04172 0.05330 0.05471 0.09055 0.09723 Eigenvalues --- 0.12781 0.13192 0.15245 0.15998 0.16000 Eigenvalues --- 0.16000 0.16045 0.16201 0.21440 0.21998 Eigenvalues --- 0.22223 0.25407 0.28220 0.28519 0.30147 Eigenvalues --- 0.37060 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37327 0.37372 Eigenvalues --- 0.53979 0.59543 RFO step: Lambda=-2.38294478D-03 EMin= 2.02990167D-03 Quartic linear search produced a step of 0.01940. Iteration 1 RMS(Cart)= 0.15892828 RMS(Int)= 0.00811888 Iteration 2 RMS(Cart)= 0.01188635 RMS(Int)= 0.00025039 Iteration 3 RMS(Cart)= 0.00005489 RMS(Int)= 0.00024571 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87605 -0.00272 -0.00088 -0.01960 -0.02048 2.85558 R2 2.47795 0.00709 -0.00035 0.00755 0.00720 2.48515 R3 2.03340 0.00046 0.00012 0.00268 0.00280 2.03621 R4 2.92951 -0.00106 -0.00029 -0.00663 -0.00692 2.92259 R5 2.05000 -0.00065 0.00014 0.00031 0.00045 2.05045 R6 2.05754 -0.00059 0.00016 0.00080 0.00096 2.05850 R7 2.86461 -0.00073 -0.00034 -0.00689 -0.00723 2.85738 R8 2.05039 -0.00076 0.00014 0.00002 0.00017 2.05055 R9 2.04811 0.00039 0.00022 0.00389 0.00411 2.05222 R10 2.47903 0.00700 -0.00024 0.00876 0.00852 2.48756 R11 2.02802 0.00018 0.00012 0.00190 0.00202 2.03004 R12 2.02819 0.00007 0.00003 0.00063 0.00067 2.02886 R13 2.03142 0.00016 0.00007 0.00130 0.00137 2.03279 R14 2.02848 0.00003 0.00004 0.00064 0.00068 2.02916 R15 2.02582 0.00093 0.00020 0.00476 0.00496 2.03078 A1 2.22261 -0.00226 -0.00021 -0.01016 -0.01146 2.21115 A2 1.99304 0.00084 -0.00035 -0.00201 -0.00345 1.98960 A3 2.06743 0.00144 0.00058 0.01333 0.01279 2.08022 A4 2.02471 -0.00263 -0.00094 -0.01686 -0.01776 2.00695 A5 1.89113 0.00140 0.00023 0.01363 0.01392 1.90505 A6 1.87521 0.00125 0.00019 0.01027 0.01042 1.88563 A7 1.88473 0.00081 0.00058 0.01037 0.01102 1.89575 A8 1.89796 0.00072 -0.00008 0.00136 0.00131 1.89927 A9 1.88608 -0.00157 0.00008 -0.01987 -0.01982 1.86626 A10 1.95013 0.00078 -0.00012 0.00530 0.00514 1.95527 A11 1.88969 0.00000 -0.00011 -0.00578 -0.00589 1.88379 A12 1.91178 -0.00047 -0.00021 0.00008 -0.00022 1.91156 A13 1.90827 -0.00071 0.00060 -0.00160 -0.00097 1.90730 A14 1.91939 0.00084 -0.00023 0.01209 0.01183 1.93121 A15 1.88313 -0.00049 0.00008 -0.01098 -0.01091 1.87222 A16 2.15486 0.00124 0.00042 0.01098 0.01138 2.16624 A17 2.03864 -0.00100 -0.00046 -0.01099 -0.01147 2.02717 A18 2.08952 -0.00025 0.00004 -0.00019 -0.00018 2.08934 A19 2.12335 0.00065 0.00021 0.00667 0.00688 2.13023 A20 2.12196 0.00084 0.00024 0.00812 0.00836 2.13032 A21 2.03786 -0.00148 -0.00046 -0.01477 -0.01523 2.02263 A22 2.10744 0.00143 0.00026 0.01167 0.01174 2.11918 A23 2.14392 -0.00020 0.00007 0.00050 0.00038 2.14430 A24 2.03172 -0.00121 -0.00032 -0.01168 -0.01219 2.01953 D1 0.40967 0.00064 -0.00385 0.02806 0.02404 0.43371 D2 2.53186 0.00098 -0.00354 0.04059 0.03685 2.56872 D3 -1.71747 0.00052 -0.00323 0.02974 0.02637 -1.69110 D4 -2.71632 -0.00088 -0.00257 -0.06191 -0.06432 -2.78064 D5 -0.59412 -0.00055 -0.00227 -0.04938 -0.05151 -0.64563 D6 1.43973 -0.00101 -0.00196 -0.06023 -0.06199 1.37773 D7 3.14000 -0.00127 0.00066 -0.06268 -0.06223 3.07776 D8 -0.01764 0.00009 -0.00005 -0.02499 -0.02525 -0.04289 D9 -0.01779 0.00031 -0.00064 0.03053 0.03010 0.01231 D10 3.10776 0.00167 -0.00135 0.06823 0.06708 -3.10834 D11 1.06138 0.00132 -0.00047 0.15018 0.14969 1.21107 D12 -3.11933 0.00092 0.00014 0.14767 0.14777 -2.97156 D13 -1.06995 0.00006 0.00006 0.13125 0.13130 -0.93865 D14 -1.06422 0.00067 -0.00060 0.13587 0.13529 -0.92893 D15 1.03826 0.00026 0.00000 0.13337 0.13336 1.17163 D16 3.08764 -0.00059 -0.00007 0.11695 0.11689 -3.07865 D17 -3.10678 0.00169 -0.00097 0.15302 0.15207 -2.95471 D18 -1.00430 0.00129 -0.00036 0.15051 0.15015 -0.85415 D19 1.04508 0.00044 -0.00044 0.13409 0.13368 1.17875 D20 1.63563 0.00044 0.00158 0.13487 0.13644 1.77207 D21 -1.48591 0.00058 0.00174 0.14685 0.14855 -1.33735 D22 -0.45595 0.00042 0.00139 0.13979 0.14119 -0.31476 D23 2.70569 0.00056 0.00155 0.15178 0.15331 2.85900 D24 -2.52060 0.00095 0.00107 0.14696 0.14807 -2.37252 D25 0.64105 0.00109 0.00123 0.15894 0.16019 0.80124 D26 -3.11932 0.00024 0.00006 0.01222 0.01229 -3.10703 D27 0.02810 0.00009 0.00023 0.00890 0.00915 0.03725 D28 0.00166 0.00009 -0.00011 -0.00021 -0.00035 0.00132 D29 -3.13410 -0.00006 0.00006 -0.00353 -0.00349 -3.13759 Item Value Threshold Converged? Maximum Force 0.007087 0.000450 NO RMS Force 0.001555 0.000300 NO Maximum Displacement 0.552875 0.001800 NO RMS Displacement 0.157475 0.001200 NO Predicted change in Energy=-1.591199D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.465990 -1.662354 -0.269241 2 6 0 -0.516303 -0.610737 0.814741 3 6 0 0.559463 0.494756 0.702995 4 6 0 0.317062 1.404450 -0.480230 5 6 0 -0.217933 2.603943 -0.391924 6 6 0 0.584671 -2.007691 -0.980788 7 1 0 0.533135 1.080119 1.616293 8 1 0 -1.495343 -0.142970 0.811722 9 1 0 -0.407007 -1.111554 1.775906 10 1 0 -1.388424 -2.204408 -0.397037 11 1 0 0.581406 1.008975 -1.443419 12 1 0 0.539220 -2.809854 -1.693169 13 1 0 1.543171 0.038933 0.640448 14 1 0 -0.403821 3.210109 -1.258341 15 1 0 -0.493517 3.038065 0.552921 16 1 0 1.540846 -1.527768 -0.879479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511108 0.000000 3 C 2.578744 1.546569 0.000000 4 C 3.172219 2.536223 1.512059 0.000000 5 C 4.275263 3.446626 2.500372 1.316359 0.000000 6 C 1.315084 2.527360 3.016289 3.459029 4.717850 7 H 3.474860 2.145414 1.085107 2.132436 2.630414 8 H 2.129924 1.085050 2.154239 2.710804 3.259766 9 H 2.118840 1.089312 2.159962 3.456111 4.305828 10 H 1.077515 2.183756 3.505684 3.992426 4.948770 11 H 3.100279 2.987928 2.207259 1.074249 2.070871 12 H 2.086809 3.498550 4.081967 4.391006 5.619227 13 H 2.785434 2.166538 1.085987 2.150325 3.278194 14 H 4.972230 4.348469 3.485383 2.094166 1.073625 15 H 4.771860 3.658255 2.756757 2.095981 1.075704 16 H 2.101879 2.818367 2.749171 3.202335 4.516863 6 7 8 9 10 6 C 0.000000 7 H 4.035103 0.000000 8 H 3.319147 2.501600 0.000000 9 H 3.063633 2.390141 1.747078 0.000000 10 H 2.067019 4.305114 2.392083 2.622821 0.000000 11 H 3.051936 3.060919 3.274985 3.979655 3.911646 12 H 1.073787 5.107295 4.186430 3.976688 2.400485 13 H 2.781330 1.748289 3.048769 2.532999 3.834476 14 H 5.317856 3.698414 4.088975 5.280477 5.570304 15 H 5.382788 2.453228 3.345089 4.326952 5.402482 16 H 1.074644 3.747724 3.741160 3.319403 3.044867 11 12 13 14 15 11 H 0.000000 12 H 3.827219 0.000000 13 H 2.491681 3.816972 0.000000 14 H 2.418660 6.108875 4.177623 0.000000 15 H 3.042702 6.348986 3.626369 1.821624 0.000000 16 H 2.770130 1.819090 2.182828 5.135440 5.199734 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 -1.704423 0.125505 -0.528023 2 6 0 -0.587471 1.082815 -0.182450 3 6 0 0.493226 0.511278 0.764818 4 6 0 1.331825 -0.552173 0.092401 5 6 0 2.542161 -0.347044 -0.382792 6 6 0 -2.108196 -0.901751 0.186930 7 1 0 1.134004 1.330705 1.073686 8 1 0 -0.106532 1.413723 -1.097071 9 1 0 -1.029733 1.964268 0.280202 10 1 0 -2.239789 0.382979 -1.426983 11 1 0 0.874009 -1.517952 -0.015709 12 1 0 -2.951927 -1.494828 -0.112058 13 1 0 0.020105 0.117137 1.659344 14 1 0 3.096510 -1.118896 -0.882404 15 1 0 3.037582 0.603486 -0.292283 16 1 0 -1.636959 -1.192393 1.107975 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2029122 1.9803206 1.8018113 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 219.7046183341 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= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yw10612\Desktop\Year 3\computational lab\part a\gauche 5 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999103 -0.041988 0.005543 0.000138 Ang= -4.85 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723290. 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) = -231.688700507 A.U. after 13 cycles NFock= 13 Conv=0.22D-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 -0.002407729 -0.003971856 0.002228122 2 6 0.001190530 0.001664478 -0.000137576 3 6 0.000030247 0.001940097 0.003090156 4 6 -0.000046249 -0.001246255 -0.000257482 5 6 0.000266869 0.001142833 0.000861456 6 6 0.002378083 -0.001044377 -0.001448606 7 1 0.000607446 0.000338882 -0.000437592 8 1 0.000827003 0.000360076 -0.000029270 9 1 -0.000595093 0.000340441 -0.000615975 10 1 0.000975227 0.000039489 -0.001947761 11 1 -0.000866254 -0.000532514 -0.000315849 12 1 -0.000577654 0.000658516 -0.000251387 13 1 -0.001070873 0.001524351 0.000277180 14 1 0.000459808 -0.000493205 -0.000289703 15 1 0.000202272 -0.000656205 -0.000098144 16 1 -0.001373633 -0.000064751 -0.000627569 ------------------------------------------------------------------- Cartesian Forces: Max 0.003971856 RMS 0.001229374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004485282 RMS 0.001046242 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= -1.06D-03 DEPred=-1.59D-03 R= 6.66D-01 TightC=F SS= 1.41D+00 RLast= 5.77D-01 DXNew= 1.4270D+00 1.7319D+00 Trust test= 6.66D-01 RLast= 5.77D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00174 0.00223 0.00363 0.01258 0.01706 Eigenvalues --- 0.02681 0.02681 0.02702 0.02980 0.03702 Eigenvalues --- 0.04458 0.05250 0.05364 0.09148 0.09591 Eigenvalues --- 0.12788 0.13113 0.15412 0.15999 0.16000 Eigenvalues --- 0.16025 0.16074 0.16296 0.21605 0.22079 Eigenvalues --- 0.22517 0.25470 0.28208 0.28585 0.32447 Eigenvalues --- 0.37171 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37330 0.37871 Eigenvalues --- 0.54178 0.56265 RFO step: Lambda=-1.07998399D-03 EMin= 1.74063087D-03 Quartic linear search produced a step of -0.10982. Iteration 1 RMS(Cart)= 0.09948201 RMS(Int)= 0.00478667 Iteration 2 RMS(Cart)= 0.00676177 RMS(Int)= 0.00003282 Iteration 3 RMS(Cart)= 0.00001708 RMS(Int)= 0.00002838 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85558 0.00449 0.00225 0.00707 0.00932 2.86490 R2 2.48515 0.00172 -0.00079 0.00563 0.00484 2.48999 R3 2.03621 -0.00062 -0.00031 -0.00043 -0.00074 2.03547 R4 2.92259 0.00095 0.00076 0.00138 0.00214 2.92473 R5 2.05045 -0.00059 -0.00005 -0.00116 -0.00121 2.04924 R6 2.05850 -0.00076 -0.00011 -0.00125 -0.00136 2.05715 R7 2.85738 -0.00100 0.00079 -0.00537 -0.00458 2.85280 R8 2.05055 -0.00020 -0.00002 -0.00043 -0.00045 2.05011 R9 2.05222 -0.00163 -0.00045 -0.00222 -0.00267 2.04955 R10 2.48756 -0.00035 -0.00094 0.00259 0.00166 2.48922 R11 2.03004 0.00027 -0.00022 0.00104 0.00082 2.03086 R12 2.02886 -0.00012 -0.00007 0.00000 -0.00007 2.02878 R13 2.03279 -0.00040 -0.00015 -0.00039 -0.00054 2.03224 R14 2.02916 -0.00030 -0.00007 -0.00042 -0.00049 2.02867 R15 2.03078 -0.00131 -0.00054 -0.00153 -0.00207 2.02871 A1 2.21115 0.00135 0.00126 0.00403 0.00526 2.21640 A2 1.98960 0.00116 0.00038 0.00544 0.00579 1.99539 A3 2.08022 -0.00244 -0.00140 -0.00804 -0.00948 2.07074 A4 2.00695 0.00312 0.00195 0.01142 0.01333 2.02028 A5 1.90505 -0.00085 -0.00153 -0.00007 -0.00157 1.90348 A6 1.88563 -0.00076 -0.00114 0.00471 0.00349 1.88912 A7 1.89575 -0.00138 -0.00121 -0.00714 -0.00835 1.88740 A8 1.89927 -0.00062 -0.00014 0.00169 0.00145 1.90072 A9 1.86626 0.00035 0.00218 -0.01231 -0.01014 1.85612 A10 1.95527 -0.00194 -0.00056 -0.00349 -0.00406 1.95121 A11 1.88379 0.00164 0.00065 0.01196 0.01261 1.89640 A12 1.91156 0.00061 0.00002 -0.00031 -0.00029 1.91127 A13 1.90730 0.00036 0.00011 0.00135 0.00145 1.90875 A14 1.93121 0.00005 -0.00130 -0.00111 -0.00242 1.92880 A15 1.87222 -0.00063 0.00120 -0.00830 -0.00710 1.86512 A16 2.16624 -0.00043 -0.00125 0.00273 0.00148 2.16772 A17 2.02717 0.00016 0.00126 -0.00351 -0.00225 2.02492 A18 2.08934 0.00027 0.00002 0.00074 0.00076 2.09010 A19 2.13023 -0.00056 -0.00076 -0.00021 -0.00097 2.12926 A20 2.13032 -0.00029 -0.00092 0.00167 0.00075 2.13107 A21 2.02263 0.00085 0.00167 -0.00146 0.00022 2.02285 A22 2.11918 -0.00051 -0.00129 0.00174 0.00040 2.11958 A23 2.14430 0.00023 -0.00004 0.00209 0.00199 2.14629 A24 2.01953 0.00030 0.00134 -0.00351 -0.00222 2.01731 D1 0.43371 -0.00049 -0.00264 -0.07654 -0.07920 0.35451 D2 2.56872 -0.00075 -0.00405 -0.07788 -0.08195 2.48676 D3 -1.69110 -0.00120 -0.00290 -0.08993 -0.09289 -1.78400 D4 -2.78064 0.00058 0.00706 -0.05347 -0.04635 -2.82699 D5 -0.64563 0.00032 0.00566 -0.05481 -0.04910 -0.69473 D6 1.37773 -0.00013 0.00681 -0.06686 -0.06004 1.31769 D7 3.07776 0.00129 0.00683 0.02419 0.03098 3.10874 D8 -0.04289 -0.00001 0.00277 0.00546 0.00818 -0.03471 D9 0.01231 0.00002 -0.00331 -0.00048 -0.00373 0.00858 D10 -3.10834 -0.00127 -0.00737 -0.01921 -0.02653 -3.13487 D11 1.21107 -0.00080 -0.01644 0.00919 -0.00727 1.20380 D12 -2.97156 -0.00046 -0.01623 0.01661 0.00036 -2.97119 D13 -0.93865 0.00003 -0.01442 0.01324 -0.00120 -0.93985 D14 -0.92893 -0.00081 -0.01486 0.00679 -0.00805 -0.93698 D15 1.17163 -0.00046 -0.01465 0.01421 -0.00041 1.17122 D16 -3.07865 0.00003 -0.01284 0.01084 -0.00198 -3.08063 D17 -2.95471 -0.00013 -0.01670 0.02438 0.00768 -2.94703 D18 -0.85415 0.00021 -0.01649 0.03180 0.01531 -0.83884 D19 1.17875 0.00070 -0.01468 0.02842 0.01375 1.19250 D20 1.77207 0.00116 -0.01498 0.20655 0.19157 1.96364 D21 -1.33735 0.00110 -0.01631 0.20801 0.19169 -1.14566 D22 -0.31476 0.00009 -0.01551 0.19290 0.17740 -0.13736 D23 2.85900 0.00003 -0.01684 0.19436 0.17752 3.03653 D24 -2.37252 0.00061 -0.01626 0.20289 0.18662 -2.18590 D25 0.80124 0.00055 -0.01759 0.20434 0.18675 0.98799 D26 -3.10703 -0.00020 -0.00135 -0.00130 -0.00265 -3.10968 D27 0.03725 -0.00010 -0.00100 -0.00048 -0.00149 0.03576 D28 0.00132 -0.00014 0.00004 -0.00287 -0.00283 -0.00152 D29 -3.13759 -0.00005 0.00038 -0.00206 -0.00167 -3.13926 Item Value Threshold Converged? Maximum Force 0.004485 0.000450 NO RMS Force 0.001046 0.000300 NO Maximum Displacement 0.411750 0.001800 NO RMS Displacement 0.099441 0.001200 NO Predicted change in Energy=-7.018529D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.438152 -1.710632 -0.250089 2 6 0 -0.533262 -0.642631 0.821685 3 6 0 0.504243 0.501724 0.724659 4 6 0 0.254201 1.384915 -0.473863 5 6 0 -0.136250 2.640759 -0.399587 6 6 0 0.606007 -1.984942 -1.005517 7 1 0 0.448434 1.098348 1.629019 8 1 0 -1.524220 -0.202955 0.796564 9 1 0 -0.436571 -1.124934 1.792804 10 1 0 -1.324361 -2.313737 -0.355393 11 1 0 0.383620 0.922606 -1.435354 12 1 0 0.584910 -2.785077 -1.720918 13 1 0 1.503627 0.082181 0.685690 14 1 0 -0.331536 3.228588 -1.276460 15 1 0 -0.275628 3.141169 0.542053 16 1 0 1.525573 -1.433364 -0.953895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516038 0.000000 3 C 2.594756 1.547702 0.000000 4 C 3.179911 2.531696 1.509636 0.000000 5 C 4.364412 3.525588 2.499926 1.317237 0.000000 6 C 1.317644 2.537400 3.031068 3.429630 4.723897 7 H 3.493917 2.155580 1.084870 2.131188 2.614599 8 H 2.132631 1.084410 2.148582 2.701499 3.382890 9 H 2.125196 1.088595 2.161500 3.451708 4.367747 10 H 1.077122 2.191790 3.526632 4.023173 5.095154 11 H 3.002349 2.895662 2.203939 1.074683 2.072469 12 H 2.089121 3.507879 4.097611 4.365014 5.630780 13 H 2.803635 2.166279 1.084575 2.145400 3.226971 14 H 5.045859 4.407861 3.484076 2.094369 1.073586 15 H 4.918726 3.802856 2.758299 2.096957 1.075417 16 H 2.104385 2.831386 2.757757 3.128820 4.434793 6 7 8 9 10 6 C 0.000000 7 H 4.058607 0.000000 8 H 3.310717 2.505541 0.000000 9 H 3.107601 2.398550 1.739403 0.000000 10 H 2.063272 4.327011 2.412955 2.610781 0.000000 11 H 2.947550 3.070093 3.144550 3.909749 3.815420 12 H 1.073526 5.130468 4.177739 4.018177 2.394188 13 H 2.817606 1.742383 3.043264 2.539133 3.849909 14 H 5.304083 3.686202 4.182752 5.327717 5.705387 15 H 5.426718 2.424640 3.578676 4.448586 5.626833 16 H 1.073548 3.773757 3.725487 3.389616 3.042267 11 12 13 14 15 11 H 0.000000 12 H 3.724107 0.000000 13 H 2.541566 3.854475 0.000000 14 H 2.419556 6.099310 4.137358 0.000000 15 H 3.044136 6.401715 3.541721 1.821470 0.000000 16 H 2.662039 1.816673 2.232845 5.028588 5.138924 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 -1.753261 0.118131 -0.481550 2 6 0 -0.623116 1.089278 -0.202240 3 6 0 0.508694 0.559372 0.710770 4 6 0 1.320342 -0.516437 0.030429 5 6 0 2.580158 -0.377988 -0.328469 6 6 0 -2.076704 -0.946216 0.224664 7 1 0 1.158183 1.387363 0.974469 8 1 0 -0.181164 1.398398 -1.143020 9 1 0 -1.047379 1.985884 0.246244 10 1 0 -2.357482 0.374249 -1.335665 11 1 0 0.801201 -1.431825 -0.187516 12 1 0 -2.917777 -1.558956 -0.039160 13 1 0 0.082998 0.186404 1.635963 14 1 0 3.115805 -1.157301 -0.836742 15 1 0 3.136200 0.520343 -0.127622 16 1 0 -1.527259 -1.261404 1.091423 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2570747 1.9692529 1.7657999 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 219.3152211224 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yw10612\Desktop\Year 3\computational lab\part a\gauche 5 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.009138 -0.004417 -0.003720 Ang= 1.24 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723189. 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) = -231.689425456 A.U. after 12 cycles NFock= 12 Conv=0.94D-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 0.001007233 -0.001210711 -0.000036813 2 6 0.000238600 0.001142827 0.000623025 3 6 0.000736255 -0.000275562 0.000957480 4 6 -0.000934063 0.001151966 -0.000355203 5 6 0.000649189 0.000051637 0.000366230 6 6 -0.000239493 0.000948885 -0.000011371 7 1 -0.000673671 -0.000146225 -0.000204777 8 1 -0.000534495 0.000006854 -0.000770612 9 1 0.000345930 -0.000437937 -0.000556851 10 1 0.000345256 0.000162040 -0.000113504 11 1 -0.000500235 -0.000112116 0.000152469 12 1 -0.000684833 -0.000140144 0.000323752 13 1 0.000392130 0.000008476 -0.000439178 14 1 0.000480816 -0.000450257 -0.000345415 15 1 -0.000135639 -0.000759307 0.000000019 16 1 -0.000492981 0.000059573 0.000410749 ------------------------------------------------------------------- Cartesian Forces: Max 0.001210711 RMS 0.000551053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001718487 RMS 0.000403115 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -7.25D-04 DEPred=-7.02D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.89D-01 DXNew= 2.4000D+00 1.4673D+00 Trust test= 1.03D+00 RLast= 4.89D-01 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00153 0.00227 0.00366 0.01261 0.01633 Eigenvalues --- 0.02675 0.02681 0.02698 0.03019 0.03658 Eigenvalues --- 0.04540 0.05303 0.05397 0.09135 0.09797 Eigenvalues --- 0.12783 0.13201 0.15196 0.15960 0.16000 Eigenvalues --- 0.16000 0.16066 0.16306 0.21613 0.22025 Eigenvalues --- 0.22624 0.25435 0.28209 0.28554 0.32968 Eigenvalues --- 0.37062 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37294 0.37345 0.38112 Eigenvalues --- 0.54160 0.57744 RFO step: Lambda=-2.48092097D-04 EMin= 1.52701123D-03 Quartic linear search produced a step of 0.33807. Iteration 1 RMS(Cart)= 0.08170478 RMS(Int)= 0.00307227 Iteration 2 RMS(Cart)= 0.00457235 RMS(Int)= 0.00002417 Iteration 3 RMS(Cart)= 0.00000837 RMS(Int)= 0.00002312 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86490 -0.00028 0.00315 -0.00471 -0.00156 2.86333 R2 2.48999 -0.00172 0.00164 -0.00576 -0.00413 2.48586 R3 2.03547 -0.00036 -0.00025 -0.00068 -0.00093 2.03453 R4 2.92473 -0.00039 0.00072 -0.00189 -0.00116 2.92357 R5 2.04924 0.00051 -0.00041 0.00258 0.00217 2.05141 R6 2.05715 -0.00027 -0.00046 0.00012 -0.00034 2.05680 R7 2.85280 0.00015 -0.00155 -0.00017 -0.00171 2.85108 R8 2.05011 -0.00022 -0.00015 -0.00012 -0.00027 2.04984 R9 2.04955 0.00037 -0.00090 0.00261 0.00171 2.05126 R10 2.48922 -0.00140 0.00056 -0.00452 -0.00395 2.48526 R11 2.03086 -0.00015 0.00028 -0.00046 -0.00018 2.03067 R12 2.02878 -0.00005 -0.00003 0.00004 0.00001 2.02880 R13 2.03224 -0.00034 -0.00018 -0.00076 -0.00095 2.03129 R14 2.02867 -0.00010 -0.00017 -0.00007 -0.00023 2.02844 R15 2.02871 -0.00037 -0.00070 -0.00062 -0.00132 2.02739 A1 2.21640 -0.00015 0.00178 0.00084 0.00254 2.21895 A2 1.99539 0.00023 0.00196 -0.00159 0.00029 1.99568 A3 2.07074 -0.00007 -0.00321 0.00082 -0.00246 2.06827 A4 2.02028 0.00004 0.00451 -0.00136 0.00314 2.02342 A5 1.90348 -0.00037 -0.00053 -0.00283 -0.00336 1.90012 A6 1.88912 -0.00039 0.00118 -0.00871 -0.00755 1.88157 A7 1.88740 0.00035 -0.00282 0.00692 0.00410 1.89150 A8 1.90072 0.00008 0.00049 -0.00083 -0.00037 1.90035 A9 1.85612 0.00032 -0.00343 0.00770 0.00425 1.86037 A10 1.95121 -0.00001 -0.00137 0.00105 -0.00033 1.95088 A11 1.89640 -0.00017 0.00426 -0.00472 -0.00046 1.89594 A12 1.91127 0.00010 -0.00010 0.00068 0.00058 1.91185 A13 1.90875 0.00004 0.00049 -0.00168 -0.00119 1.90756 A14 1.92880 -0.00022 -0.00082 -0.00114 -0.00196 1.92684 A15 1.86512 0.00028 -0.00240 0.00595 0.00355 1.86867 A16 2.16772 -0.00003 0.00050 0.00207 0.00253 2.17025 A17 2.02492 -0.00002 -0.00076 -0.00181 -0.00260 2.02232 A18 2.09010 0.00005 0.00026 0.00019 0.00041 2.09051 A19 2.12926 -0.00050 -0.00033 -0.00262 -0.00294 2.12631 A20 2.13107 -0.00036 0.00025 -0.00168 -0.00142 2.12965 A21 2.02285 0.00085 0.00007 0.00430 0.00437 2.02722 A22 2.11958 -0.00068 0.00013 -0.00412 -0.00401 2.11557 A23 2.14629 -0.00019 0.00067 -0.00067 -0.00003 2.14626 A24 2.01731 0.00087 -0.00075 0.00481 0.00402 2.02133 D1 0.35451 -0.00035 -0.02678 -0.05603 -0.08282 0.27169 D2 2.48676 -0.00016 -0.02771 -0.05010 -0.07783 2.40893 D3 -1.78400 -0.00018 -0.03140 -0.04718 -0.07861 -1.86261 D4 -2.82699 -0.00016 -0.01567 -0.05376 -0.06940 -2.89639 D5 -0.69473 0.00003 -0.01660 -0.04783 -0.06441 -0.75914 D6 1.31769 0.00001 -0.02030 -0.04491 -0.06519 1.25250 D7 3.10874 0.00003 0.01047 -0.00678 0.00366 3.11240 D8 -0.03471 0.00017 0.00277 0.00983 0.01257 -0.02215 D9 0.00858 -0.00017 -0.00126 -0.00909 -0.01032 -0.00174 D10 -3.13487 -0.00003 -0.00897 0.00752 -0.00141 -3.13628 D11 1.20380 0.00005 -0.00246 0.03397 0.03151 1.23531 D12 -2.97119 -0.00002 0.00012 0.02939 0.02951 -2.94168 D13 -0.93985 0.00027 -0.00041 0.03423 0.03382 -0.90603 D14 -0.93698 0.00024 -0.00272 0.03322 0.03050 -0.90648 D15 1.17122 0.00017 -0.00014 0.02864 0.02850 1.19972 D16 -3.08063 0.00046 -0.00067 0.03348 0.03281 -3.04782 D17 -2.94703 -0.00036 0.00260 0.02089 0.02349 -2.92354 D18 -0.83884 -0.00043 0.00518 0.01631 0.02149 -0.81735 D19 1.19250 -0.00015 0.00465 0.02115 0.02580 1.21830 D20 1.96364 0.00028 0.06476 0.08135 0.14610 2.10974 D21 -1.14566 0.00011 0.06481 0.06498 0.12979 -1.01588 D22 -0.13736 0.00048 0.05997 0.08772 0.14769 0.01033 D23 3.03653 0.00031 0.06002 0.07135 0.13137 -3.11529 D24 -2.18590 0.00024 0.06309 0.08214 0.14523 -2.04067 D25 0.98799 0.00008 0.06314 0.06577 0.12891 1.11690 D26 -3.10968 -0.00037 -0.00090 -0.02110 -0.02201 -3.13169 D27 0.03576 -0.00039 -0.00050 -0.02289 -0.02340 0.01236 D28 -0.00152 -0.00020 -0.00096 -0.00419 -0.00514 -0.00666 D29 -3.13926 -0.00022 -0.00057 -0.00598 -0.00653 3.13739 Item Value Threshold Converged? Maximum Force 0.001718 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.331672 0.001800 NO RMS Displacement 0.081113 0.001200 NO Predicted change in Energy=-1.962290D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.411648 -1.748319 -0.230346 2 6 0 -0.553805 -0.662574 0.816943 3 6 0 0.460287 0.502244 0.725874 4 6 0 0.194742 1.383393 -0.469670 5 6 0 -0.067534 2.670201 -0.399368 6 6 0 0.621331 -1.963682 -1.015847 7 1 0 0.388891 1.095415 1.631238 8 1 0 -1.555921 -0.249083 0.760169 9 1 0 -0.465697 -1.130586 1.795639 10 1 0 -1.255959 -2.412912 -0.298041 11 1 0 0.214368 0.894232 -1.426263 12 1 0 0.631026 -2.782156 -1.710254 13 1 0 1.468923 0.103164 0.685192 14 1 0 -0.259414 3.257712 -1.277214 15 1 0 -0.100115 3.194821 0.538264 16 1 0 1.501160 -1.349853 -1.004917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515210 0.000000 3 C 2.596085 1.547086 0.000000 4 C 3.198844 2.530153 1.508729 0.000000 5 C 4.435121 3.580958 2.498960 1.315144 0.000000 6 C 1.315461 2.536325 3.023296 3.418070 4.725193 7 H 3.491873 2.154595 1.084727 2.129422 2.609911 8 H 2.130303 1.085558 2.151921 2.691153 3.475923 9 H 2.118756 1.088414 2.160550 3.447883 4.407105 10 H 1.076628 2.190865 3.534407 4.067668 5.221174 11 H 2.967354 2.836496 2.201324 1.074586 2.070760 12 H 2.084734 3.504736 4.092818 4.368203 5.651071 13 H 2.793340 2.166828 1.085480 2.143882 3.182240 14 H 5.116586 4.454302 3.481801 2.090803 1.073593 15 H 5.012230 3.893969 2.756668 2.093834 1.074915 16 H 2.101802 2.830972 2.740313 3.076337 4.357559 6 7 8 9 10 6 C 0.000000 7 H 4.052057 0.000000 8 H 3.291582 2.519669 0.000000 9 H 3.127320 2.390070 1.742938 0.000000 10 H 2.059434 4.328511 2.427333 2.579218 0.000000 11 H 2.915773 3.069079 3.036705 3.865621 3.791035 12 H 1.073403 5.124428 4.159590 4.027626 2.385666 13 H 2.807811 1.745289 3.046208 2.549115 3.836974 14 H 5.301602 3.681701 4.257872 5.361170 5.840194 15 H 5.435614 2.416863 3.745542 4.519269 5.786368 16 H 1.072849 3.763747 3.697698 3.429244 3.038334 11 12 13 14 15 11 H 0.000000 12 H 3.710806 0.000000 13 H 2.580298 3.842565 0.000000 14 H 2.415104 6.120492 4.097482 0.000000 15 H 3.041542 6.427648 3.470131 1.823538 0.000000 16 H 2.620931 1.818276 2.229073 4.939982 5.059600 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 -1.792526 0.117793 -0.436717 2 6 0 -0.652369 1.088867 -0.206678 3 6 0 0.509482 0.571714 0.674305 4 6 0 1.323872 -0.481715 -0.035147 5 6 0 2.611645 -0.382080 -0.282770 6 6 0 -2.046242 -0.983110 0.237138 7 1 0 1.150384 1.408958 0.929062 8 1 0 -0.246155 1.387459 -1.168067 9 1 0 -1.066566 1.986780 0.248116 10 1 0 -2.462840 0.400362 -1.230419 11 1 0 0.783877 -1.352361 -0.359363 12 1 0 -2.900955 -1.590833 0.008371 13 1 0 0.112424 0.179612 1.605362 14 1 0 3.150235 -1.153823 -0.799428 15 1 0 3.185977 0.474051 0.021573 16 1 0 -1.429553 -1.329017 1.044013 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3777120 1.9574383 1.7410849 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 219.2695848944 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: "\\icnas3.cc.ic.ac.uk\yw10612\Desktop\Year 3\computational lab\part a\gauche 5 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.002073 -0.002990 -0.004631 Ang= -0.67 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.689599729 A.U. after 12 cycles NFock= 12 Conv=0.58D-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 -0.000943639 0.000436784 0.000153361 2 6 0.000240674 0.000186185 0.001016422 3 6 -0.000497377 -0.001062768 0.000620928 4 6 0.000795216 -0.000745149 -0.000802119 5 6 -0.000356826 0.001913499 0.000065824 6 6 0.001747360 -0.000440026 -0.000866919 7 1 -0.000032530 -0.000109163 -0.000140326 8 1 0.000001383 -0.000116335 -0.000033843 9 1 -0.000209148 0.000095924 -0.000127723 10 1 -0.000189255 0.000015732 0.000373889 11 1 -0.000079032 -0.000083645 -0.000078541 12 1 -0.000205241 0.000007543 -0.000054195 13 1 -0.000109475 0.000032450 -0.000159676 14 1 -0.000076239 -0.000170750 -0.000021928 15 1 0.000025663 -0.000121281 0.000039436 16 1 -0.000111535 0.000161003 0.000015410 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913499 RMS 0.000542025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001708650 RMS 0.000364625 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.74D-04 DEPred=-1.96D-04 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 3.96D-01 DXNew= 2.4677D+00 1.1866D+00 Trust test= 8.88D-01 RLast= 3.96D-01 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00152 0.00232 0.00369 0.01285 0.01652 Eigenvalues --- 0.02659 0.02688 0.02709 0.03036 0.03666 Eigenvalues --- 0.04550 0.05298 0.05408 0.09125 0.09771 Eigenvalues --- 0.12754 0.13197 0.14935 0.15960 0.16000 Eigenvalues --- 0.16003 0.16066 0.16357 0.21613 0.22236 Eigenvalues --- 0.22670 0.25530 0.28370 0.28560 0.33003 Eigenvalues --- 0.37025 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37323 0.37382 0.38066 Eigenvalues --- 0.54220 0.62132 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.44502553D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.98661 0.01339 Iteration 1 RMS(Cart)= 0.01421762 RMS(Int)= 0.00009972 Iteration 2 RMS(Cart)= 0.00013098 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86333 0.00016 0.00002 0.00026 0.00028 2.86361 R2 2.48586 0.00171 0.00006 0.00242 0.00248 2.48834 R3 2.03453 0.00012 0.00001 0.00025 0.00026 2.03479 R4 2.92357 -0.00045 0.00002 -0.00159 -0.00157 2.92200 R5 2.05141 -0.00004 -0.00003 0.00023 0.00020 2.05161 R6 2.05680 -0.00017 0.00000 -0.00037 -0.00036 2.05644 R7 2.85108 0.00104 0.00002 0.00321 0.00323 2.85432 R8 2.04984 -0.00017 0.00000 -0.00039 -0.00039 2.04945 R9 2.05126 -0.00011 -0.00002 0.00001 -0.00002 2.05124 R10 2.48526 0.00167 0.00005 0.00237 0.00242 2.48768 R11 2.03067 0.00011 0.00000 0.00028 0.00029 2.03096 R12 2.02880 -0.00006 0.00000 -0.00014 -0.00014 2.02866 R13 2.03129 -0.00003 0.00001 -0.00014 -0.00012 2.03117 R14 2.02844 0.00003 0.00000 0.00007 0.00007 2.02851 R15 2.02739 0.00000 0.00002 -0.00013 -0.00012 2.02727 A1 2.21895 0.00012 -0.00003 0.00141 0.00138 2.22032 A2 1.99568 -0.00044 0.00000 -0.00304 -0.00305 1.99263 A3 2.06827 0.00031 0.00003 0.00152 0.00155 2.06982 A4 2.02342 -0.00062 -0.00004 -0.00172 -0.00176 2.02166 A5 1.90012 0.00007 0.00005 -0.00139 -0.00134 1.89877 A6 1.88157 0.00024 0.00010 0.00077 0.00087 1.88244 A7 1.89150 0.00028 -0.00005 0.00129 0.00123 1.89273 A8 1.90035 0.00021 0.00001 0.00174 0.00175 1.90209 A9 1.86037 -0.00015 -0.00006 -0.00064 -0.00070 1.85967 A10 1.95088 0.00071 0.00000 0.00355 0.00355 1.95444 A11 1.89594 -0.00021 0.00001 -0.00058 -0.00058 1.89536 A12 1.91185 -0.00019 -0.00001 -0.00090 -0.00090 1.91095 A13 1.90756 -0.00015 0.00002 -0.00026 -0.00024 1.90732 A14 1.92684 -0.00032 0.00003 -0.00220 -0.00218 1.92466 A15 1.86867 0.00015 -0.00005 0.00028 0.00023 1.86890 A16 2.17025 0.00005 -0.00003 0.00077 0.00073 2.17098 A17 2.02232 -0.00005 0.00003 -0.00084 -0.00081 2.02151 A18 2.09051 0.00000 -0.00001 -0.00001 -0.00002 2.09048 A19 2.12631 -0.00011 0.00004 -0.00083 -0.00079 2.12552 A20 2.12965 -0.00008 0.00002 -0.00049 -0.00047 2.12918 A21 2.02722 0.00018 -0.00006 0.00132 0.00126 2.02848 A22 2.11557 -0.00013 0.00005 -0.00115 -0.00111 2.11446 A23 2.14626 -0.00008 0.00000 -0.00025 -0.00026 2.14601 A24 2.02133 0.00021 -0.00005 0.00144 0.00138 2.02271 D1 0.27169 0.00000 0.00111 -0.01926 -0.01815 0.25353 D2 2.40893 -0.00003 0.00104 -0.01989 -0.01885 2.39009 D3 -1.86261 -0.00004 0.00105 -0.02095 -0.01990 -1.88251 D4 -2.89639 -0.00006 0.00093 -0.02417 -0.02324 -2.91963 D5 -0.75914 -0.00008 0.00086 -0.02480 -0.02394 -0.78308 D6 1.25250 -0.00010 0.00087 -0.02587 -0.02499 1.22751 D7 3.11240 0.00007 -0.00005 0.00085 0.00079 3.11319 D8 -0.02215 -0.00015 -0.00017 -0.00579 -0.00597 -0.02811 D9 -0.00174 0.00014 0.00014 0.00600 0.00614 0.00440 D10 -3.13628 -0.00007 0.00002 -0.00064 -0.00062 -3.13690 D11 1.23531 -0.00012 -0.00042 -0.00220 -0.00263 1.23269 D12 -2.94168 -0.00001 -0.00040 -0.00068 -0.00107 -2.94275 D13 -0.90603 -0.00006 -0.00045 -0.00117 -0.00163 -0.90766 D14 -0.90648 0.00000 -0.00041 -0.00018 -0.00058 -0.90706 D15 1.19972 0.00012 -0.00038 0.00135 0.00097 1.20068 D16 -3.04782 0.00007 -0.00044 0.00085 0.00042 -3.04740 D17 -2.92354 -0.00008 -0.00031 -0.00103 -0.00135 -2.92489 D18 -0.81735 0.00003 -0.00029 0.00049 0.00020 -0.81715 D19 1.21830 -0.00002 -0.00035 0.00000 -0.00035 1.21795 D20 2.10974 -0.00002 -0.00196 0.01344 0.01149 2.12123 D21 -1.01588 0.00007 -0.00174 0.01952 0.01778 -0.99809 D22 0.01033 -0.00011 -0.00198 0.01207 0.01010 0.02043 D23 -3.11529 -0.00001 -0.00176 0.01815 0.01639 -3.09889 D24 -2.04067 -0.00001 -0.00194 0.01319 0.01124 -2.02943 D25 1.11690 0.00009 -0.00173 0.01927 0.01754 1.13444 D26 -3.13169 0.00014 0.00029 0.00526 0.00555 -3.12613 D27 0.01236 0.00005 0.00031 0.00157 0.00188 0.01424 D28 -0.00666 0.00004 0.00007 -0.00105 -0.00098 -0.00764 D29 3.13739 -0.00005 0.00009 -0.00474 -0.00465 3.13274 Item Value Threshold Converged? Maximum Force 0.001709 0.000450 NO RMS Force 0.000365 0.000300 NO Maximum Displacement 0.048907 0.001800 NO RMS Displacement 0.014206 0.001200 NO Predicted change in Energy=-1.653725D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.408164 -1.751789 -0.226341 2 6 0 -0.557645 -0.666142 0.820244 3 6 0 0.453588 0.500151 0.730405 4 6 0 0.195470 1.381094 -0.469070 5 6 0 -0.055890 2.671630 -0.403424 6 6 0 0.620848 -1.954068 -1.022650 7 1 0 0.377215 1.094524 1.634326 8 1 0 -1.561070 -0.256323 0.758181 9 1 0 -0.473472 -1.132963 1.799642 10 1 0 -1.241886 -2.431167 -0.279013 11 1 0 0.205049 0.887076 -1.423488 12 1 0 0.634233 -2.774078 -1.715242 13 1 0 1.462922 0.102384 0.694729 14 1 0 -0.247367 3.255876 -1.283446 15 1 0 -0.082287 3.199786 0.532341 16 1 0 1.489089 -1.323973 -1.025797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515359 0.000000 3 C 2.594072 1.546254 0.000000 4 C 3.199726 2.533907 1.510439 0.000000 5 C 4.440956 3.590243 2.502091 1.316425 0.000000 6 C 1.316772 2.538475 3.020657 3.407448 4.715771 7 H 3.490043 2.153286 1.084521 2.130593 2.612904 8 H 2.129529 1.085664 2.152178 2.696797 3.491103 9 H 2.119391 1.088222 2.160965 3.451814 4.416198 10 H 1.076765 2.189033 3.533579 4.078658 5.240287 11 H 2.961891 2.833465 2.202439 1.074737 2.072017 12 H 2.085303 3.506088 4.090769 4.360150 5.643835 13 H 2.790572 2.165428 1.085471 2.143819 3.180213 14 H 5.120549 4.461390 3.484387 2.091440 1.073520 15 H 5.019949 3.905669 2.759424 2.094663 1.074849 16 H 2.102789 2.833677 2.735678 3.049718 4.328874 6 7 8 9 10 6 C 0.000000 7 H 4.051271 0.000000 8 H 3.288535 2.519795 0.000000 9 H 3.136412 2.390125 1.742414 0.000000 10 H 2.061650 4.325836 2.430555 2.568385 0.000000 11 H 2.899252 3.069675 3.030878 3.863874 3.796602 12 H 1.073443 5.123646 4.156473 4.034189 2.387502 13 H 2.808464 1.745265 3.045854 2.548832 3.831846 14 H 5.288225 3.684418 4.269613 5.368283 5.860069 15 H 5.429052 2.420256 3.765965 4.531202 5.806083 16 H 1.072787 3.763196 3.691330 3.445466 3.040031 11 12 13 14 15 11 H 0.000000 12 H 3.697752 0.000000 13 H 2.585503 3.843009 0.000000 14 H 2.415678 6.109338 4.096678 0.000000 15 H 3.042442 6.422778 3.465247 1.824138 0.000000 16 H 2.587596 1.819043 2.235036 4.904760 5.036011 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 -1.796866 0.116172 -0.428906 2 6 0 -0.658833 1.092026 -0.207770 3 6 0 0.507529 0.579517 0.668492 4 6 0 1.322750 -0.478016 -0.037528 5 6 0 2.613336 -0.383656 -0.279314 6 6 0 -2.034079 -0.994776 0.236987 7 1 0 1.147962 1.418687 0.917142 8 1 0 -0.259191 1.387747 -1.172913 9 1 0 -1.073143 1.990793 0.244770 10 1 0 -2.483337 0.408097 -1.205411 11 1 0 0.779465 -1.343890 -0.369438 12 1 0 -2.889157 -1.604123 0.013789 13 1 0 0.114839 0.190394 1.602636 14 1 0 3.149436 -1.155883 -0.797683 15 1 0 3.189628 0.469574 0.029209 16 1 0 -1.399529 -1.348995 1.026131 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3499880 1.9619398 1.7394162 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 219.2259088379 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: "\\icnas3.cc.ic.ac.uk\yw10612\Desktop\Year 3\computational lab\part a\gauche 5 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000262 -0.000654 -0.001261 Ang= 0.17 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.689611816 A.U. after 10 cycles NFock= 10 Conv=0.51D-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 0.000306702 -0.000343262 0.000110342 2 6 0.000069455 0.000377590 -0.000094726 3 6 0.000014149 -0.000220765 0.000321495 4 6 -0.000430251 0.000000254 -0.000176138 5 6 -0.000117967 -0.000036425 0.000120371 6 6 -0.000104590 0.000115782 -0.000184977 7 1 0.000081969 0.000104800 -0.000078898 8 1 -0.000020581 -0.000015714 -0.000009651 9 1 0.000027677 0.000068563 -0.000112916 10 1 -0.000055655 0.000012378 -0.000050947 11 1 0.000138008 0.000145932 -0.000003389 12 1 -0.000052061 -0.000018470 0.000061628 13 1 -0.000037342 -0.000062523 -0.000032311 14 1 0.000123724 -0.000058940 -0.000022080 15 1 0.000070738 -0.000044735 0.000015793 16 1 -0.000013975 -0.000024465 0.000136401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430251 RMS 0.000143280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000253794 RMS 0.000088274 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -1.21D-05 DEPred=-1.65D-05 R= 7.31D-01 TightC=F SS= 1.41D+00 RLast= 6.55D-02 DXNew= 2.4677D+00 1.9654D-01 Trust test= 7.31D-01 RLast= 6.55D-02 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00146 0.00232 0.00433 0.01377 0.01687 Eigenvalues --- 0.02656 0.02702 0.02772 0.03075 0.03751 Eigenvalues --- 0.04675 0.05294 0.05397 0.09080 0.09722 Eigenvalues --- 0.12918 0.13213 0.14186 0.15978 0.15991 Eigenvalues --- 0.16004 0.16049 0.16388 0.21431 0.22415 Eigenvalues --- 0.22659 0.25766 0.27108 0.28733 0.33133 Eigenvalues --- 0.36968 0.37186 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37266 0.37310 0.37406 0.38118 Eigenvalues --- 0.54220 0.61800 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.65333900D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78792 0.22924 -0.01716 Iteration 1 RMS(Cart)= 0.00591410 RMS(Int)= 0.00000955 Iteration 2 RMS(Cart)= 0.00001499 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86361 0.00014 -0.00009 0.00073 0.00064 2.86425 R2 2.48834 -0.00015 -0.00060 0.00073 0.00013 2.48847 R3 2.03479 0.00004 -0.00007 0.00018 0.00011 2.03490 R4 2.92200 -0.00024 0.00031 -0.00129 -0.00098 2.92102 R5 2.05161 0.00001 -0.00001 0.00006 0.00005 2.05166 R6 2.05644 -0.00013 0.00007 -0.00041 -0.00034 2.05610 R7 2.85432 0.00009 -0.00071 0.00161 0.00090 2.85522 R8 2.04945 -0.00001 0.00008 -0.00015 -0.00007 2.04938 R9 2.05124 -0.00001 0.00003 -0.00014 -0.00010 2.05114 R10 2.48768 -0.00015 -0.00058 0.00070 0.00012 2.48780 R11 2.03096 -0.00006 -0.00006 0.00003 -0.00004 2.03092 R12 2.02866 -0.00004 0.00003 -0.00014 -0.00011 2.02855 R13 2.03117 -0.00001 0.00001 -0.00006 -0.00005 2.03112 R14 2.02851 -0.00003 -0.00002 -0.00003 -0.00005 2.02847 R15 2.02727 -0.00003 0.00000 -0.00010 -0.00010 2.02718 A1 2.22032 0.00000 -0.00025 0.00054 0.00029 2.22061 A2 1.99263 0.00001 0.00065 -0.00110 -0.00045 1.99218 A3 2.06982 0.00000 -0.00037 0.00067 0.00030 2.07012 A4 2.02166 0.00015 0.00043 -0.00041 0.00001 2.02167 A5 1.89877 -0.00001 0.00023 -0.00009 0.00013 1.89891 A6 1.88244 -0.00009 -0.00031 -0.00027 -0.00058 1.88186 A7 1.89273 -0.00002 -0.00019 0.00081 0.00062 1.89335 A8 1.90209 -0.00006 -0.00038 0.00004 -0.00033 1.90176 A9 1.85967 0.00003 0.00022 -0.00006 0.00016 1.85983 A10 1.95444 0.00001 -0.00076 0.00111 0.00035 1.95479 A11 1.89536 0.00013 0.00011 0.00077 0.00088 1.89625 A12 1.91095 -0.00007 0.00020 -0.00062 -0.00041 1.91053 A13 1.90732 -0.00015 0.00003 -0.00085 -0.00082 1.90650 A14 1.92466 0.00008 0.00043 -0.00071 -0.00029 1.92438 A15 1.86890 0.00000 0.00001 0.00028 0.00029 1.86919 A16 2.17098 -0.00025 -0.00011 -0.00074 -0.00086 2.17013 A17 2.02151 0.00023 0.00013 0.00077 0.00089 2.02240 A18 2.09048 0.00003 0.00001 0.00005 0.00006 2.09054 A19 2.12552 -0.00006 0.00012 -0.00064 -0.00053 2.12499 A20 2.12918 -0.00003 0.00008 -0.00040 -0.00033 2.12885 A21 2.02848 0.00009 -0.00019 0.00105 0.00086 2.02934 A22 2.11446 -0.00004 0.00017 -0.00070 -0.00053 2.11393 A23 2.14601 -0.00007 0.00005 -0.00046 -0.00041 2.14560 A24 2.02271 0.00011 -0.00022 0.00116 0.00094 2.02365 D1 0.25353 -0.00005 0.00243 -0.00605 -0.00362 0.24991 D2 2.39009 0.00002 0.00266 -0.00535 -0.00269 2.38740 D3 -1.88251 0.00000 0.00287 -0.00561 -0.00274 -1.88525 D4 -2.91963 0.00000 0.00374 -0.00141 0.00232 -2.91731 D5 -0.78308 0.00007 0.00397 -0.00072 0.00325 -0.77982 D6 1.22751 0.00005 0.00418 -0.00098 0.00320 1.23071 D7 3.11319 0.00000 -0.00011 0.00388 0.00378 3.11697 D8 -0.02811 0.00011 0.00148 0.00204 0.00352 -0.02459 D9 0.00440 -0.00005 -0.00148 -0.00091 -0.00239 0.00201 D10 -3.13690 0.00006 0.00011 -0.00275 -0.00265 -3.13955 D11 1.23269 0.00015 0.00110 0.00842 0.00952 1.24220 D12 -2.94275 0.00004 0.00073 0.00858 0.00931 -2.93344 D13 -0.90766 0.00008 0.00093 0.00901 0.00993 -0.89773 D14 -0.90706 0.00007 0.00065 0.00820 0.00884 -0.89822 D15 1.20068 -0.00003 0.00028 0.00836 0.00864 1.20932 D16 -3.04740 0.00001 0.00047 0.00878 0.00926 -3.03815 D17 -2.92489 0.00008 0.00069 0.00781 0.00850 -2.91640 D18 -0.81715 -0.00002 0.00033 0.00797 0.00829 -0.80886 D19 1.21795 0.00002 0.00052 0.00840 0.00891 1.22686 D20 2.12123 0.00007 0.00007 0.00005 0.00012 2.12135 D21 -0.99809 -0.00004 -0.00154 -0.00368 -0.00522 -1.00332 D22 0.02043 0.00000 0.00039 -0.00106 -0.00066 0.01976 D23 -3.09889 -0.00011 -0.00122 -0.00478 -0.00601 -3.10490 D24 -2.02943 0.00004 0.00011 -0.00047 -0.00036 -2.02979 D25 1.13444 -0.00007 -0.00151 -0.00420 -0.00571 1.12873 D26 -3.12613 -0.00015 -0.00156 -0.00353 -0.00508 -3.13122 D27 0.01424 -0.00001 -0.00080 -0.00055 -0.00135 0.01289 D28 -0.00764 -0.00004 0.00012 0.00035 0.00047 -0.00717 D29 3.13274 0.00011 0.00087 0.00332 0.00420 3.13693 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.017930 0.001800 NO RMS Displacement 0.005915 0.001200 NO Predicted change in Energy=-4.406809D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.406304 -1.755408 -0.224055 2 6 0 -0.558448 -0.665161 0.817842 3 6 0 0.453291 0.499876 0.726338 4 6 0 0.191478 1.384232 -0.470421 5 6 0 -0.057803 2.674966 -0.399644 6 6 0 0.623337 -1.959491 -1.019206 7 1 0 0.381819 1.093082 1.631380 8 1 0 -1.561777 -0.255654 0.751793 9 1 0 -0.476512 -1.128354 1.798949 10 1 0 -1.241465 -2.433036 -0.277674 11 1 0 0.201453 0.894186 -1.426860 12 1 0 0.636393 -2.780776 -1.710253 13 1 0 1.461812 0.100723 0.685240 14 1 0 -0.247516 3.262665 -1.277673 15 1 0 -0.080687 3.199636 0.538138 16 1 0 1.491565 -1.329468 -1.022495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515697 0.000000 3 C 2.593927 1.545736 0.000000 4 C 3.205523 2.534171 1.510915 0.000000 5 C 4.447527 3.590176 2.502013 1.316489 0.000000 6 C 1.316843 2.539026 3.020649 3.415867 4.725039 7 H 3.489653 2.153454 1.084483 2.130391 2.611643 8 H 2.129944 1.085692 2.152202 2.693870 3.489453 9 H 2.119121 1.088041 2.160130 3.450991 4.412978 10 H 1.076823 2.189075 3.533017 4.081913 5.244770 11 H 2.972618 2.836847 2.203443 1.074718 2.072091 12 H 2.085037 3.506385 4.090620 4.368343 5.653735 13 H 2.786019 2.164627 1.085416 2.143991 3.180084 14 H 5.129950 4.462699 3.484278 2.091144 1.073460 15 H 5.023886 3.904247 2.758488 2.094506 1.074820 16 H 2.102579 2.833848 2.735493 3.059277 4.338660 6 7 8 9 10 6 C 0.000000 7 H 4.049956 0.000000 8 H 3.288498 2.523951 0.000000 9 H 3.137269 2.387382 1.742395 0.000000 10 H 2.061941 4.325858 2.429690 2.568990 0.000000 11 H 2.913355 3.070003 3.029462 3.867318 3.804346 12 H 1.073417 5.122314 4.155702 4.035289 2.387375 13 H 2.802260 1.745378 3.045246 2.551093 3.828165 14 H 5.300575 3.683170 4.269026 5.366479 5.867618 15 H 5.434847 2.417986 3.765409 4.525243 5.808610 16 H 1.072735 3.760763 3.691080 3.445913 3.040078 11 12 13 14 15 11 H 0.000000 12 H 3.711446 0.000000 13 H 2.584387 3.837022 0.000000 14 H 2.415268 6.123038 4.095450 0.000000 15 H 3.042354 6.429214 3.464709 1.824548 0.000000 16 H 2.602410 1.819513 2.227709 4.917032 5.041858 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 -1.799650 0.119623 -0.427581 2 6 0 -0.657139 1.090720 -0.206278 3 6 0 0.506742 0.573137 0.669387 4 6 0 1.325839 -0.478600 -0.041804 5 6 0 2.617197 -0.379972 -0.278047 6 6 0 -2.039748 -0.992542 0.235381 7 1 0 1.146153 1.410474 0.926533 8 1 0 -0.256866 1.385811 -1.171384 9 1 0 -1.067884 1.990376 0.247309 10 1 0 -2.483481 0.414004 -1.205567 11 1 0 0.786436 -1.345344 -0.377687 12 1 0 -2.896018 -1.599185 0.009523 13 1 0 0.111224 0.176381 1.599052 14 1 0 3.157115 -1.149640 -0.796136 15 1 0 3.190134 0.472707 0.038055 16 1 0 -1.406265 -1.349782 1.023949 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3780736 1.9559401 1.7360603 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 219.1672229588 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yw10612\Desktop\Year 3\computational lab\part a\gauche 5 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001639 0.000247 0.000202 Ang= -0.19 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) = -231.689614377 A.U. after 9 cycles NFock= 9 Conv=0.22D-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 -0.000020679 0.000147135 -0.000267605 2 6 0.000090940 -0.000015591 -0.000035090 3 6 -0.000061416 0.000033333 0.000002972 4 6 0.000074541 0.000026978 0.000071576 5 6 0.000109490 -0.000190995 0.000015260 6 6 -0.000285145 0.000126306 0.000014752 7 1 0.000050428 0.000057011 -0.000037345 8 1 0.000015782 -0.000054399 -0.000011099 9 1 -0.000023632 0.000017873 0.000030922 10 1 0.000089773 -0.000101278 0.000056546 11 1 -0.000032032 -0.000005331 0.000007330 12 1 0.000051332 -0.000028036 0.000064715 13 1 -0.000000152 0.000041944 0.000023407 14 1 -0.000050382 0.000010396 0.000010484 15 1 -0.000044550 -0.000005212 -0.000007090 16 1 0.000035702 -0.000060134 0.000060267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285145 RMS 0.000082177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245189 RMS 0.000060867 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -2.56D-06 DEPred=-4.41D-06 R= 5.81D-01 TightC=F SS= 1.41D+00 RLast= 3.13D-02 DXNew= 2.4677D+00 9.3912D-02 Trust test= 5.81D-01 RLast= 3.13D-02 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00137 0.00218 0.00544 0.01427 0.01832 Eigenvalues --- 0.02669 0.02700 0.02869 0.03372 0.03912 Eigenvalues --- 0.04658 0.05297 0.05381 0.08741 0.09708 Eigenvalues --- 0.12583 0.13173 0.14375 0.15974 0.16003 Eigenvalues --- 0.16027 0.16039 0.16458 0.21134 0.22414 Eigenvalues --- 0.23115 0.25778 0.27446 0.29038 0.33135 Eigenvalues --- 0.36930 0.37192 0.37223 0.37230 0.37230 Eigenvalues --- 0.37243 0.37261 0.37308 0.37404 0.38167 Eigenvalues --- 0.54208 0.64776 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-6.33055732D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.67043 0.27343 0.05294 0.00319 Iteration 1 RMS(Cart)= 0.00349603 RMS(Int)= 0.00000573 Iteration 2 RMS(Cart)= 0.00000863 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86425 -0.00002 -0.00022 0.00024 0.00002 2.86427 R2 2.48847 -0.00025 -0.00017 -0.00017 -0.00034 2.48813 R3 2.03490 -0.00001 -0.00005 0.00008 0.00004 2.03494 R4 2.92102 0.00000 0.00041 -0.00061 -0.00019 2.92082 R5 2.05166 -0.00003 -0.00004 0.00001 -0.00003 2.05163 R6 2.05610 0.00002 0.00013 -0.00013 0.00000 2.05610 R7 2.85522 -0.00018 -0.00047 0.00019 -0.00028 2.85494 R8 2.04938 0.00000 0.00005 -0.00003 0.00002 2.04939 R9 2.05114 -0.00002 0.00003 -0.00005 -0.00002 2.05112 R10 2.48780 -0.00018 -0.00016 -0.00010 -0.00027 2.48754 R11 2.03092 0.00000 0.00000 -0.00001 -0.00001 2.03091 R12 2.02855 0.00001 0.00004 -0.00005 -0.00001 2.02854 R13 2.03112 -0.00001 0.00003 -0.00003 0.00000 2.03111 R14 2.02847 -0.00002 0.00001 -0.00005 -0.00003 2.02843 R15 2.02718 -0.00001 0.00004 -0.00005 -0.00001 2.02717 A1 2.22061 -0.00005 -0.00018 0.00020 0.00002 2.22063 A2 1.99218 0.00007 0.00032 -0.00028 0.00004 1.99222 A3 2.07012 -0.00003 -0.00018 0.00006 -0.00012 2.07000 A4 2.02167 0.00000 0.00008 0.00006 0.00015 2.02182 A5 1.89891 -0.00007 0.00004 -0.00043 -0.00039 1.89852 A6 1.88186 0.00005 0.00017 0.00009 0.00026 1.88212 A7 1.89335 0.00005 -0.00029 0.00052 0.00024 1.89359 A8 1.90176 -0.00003 0.00001 -0.00011 -0.00010 1.90166 A9 1.85983 -0.00001 -0.00003 -0.00016 -0.00018 1.85964 A10 1.95479 -0.00014 -0.00031 0.00005 -0.00026 1.95453 A11 1.89625 0.00009 -0.00026 0.00092 0.00066 1.89691 A12 1.91053 0.00006 0.00019 -0.00002 0.00016 1.91069 A13 1.90650 0.00001 0.00029 -0.00060 -0.00031 1.90619 A14 1.92438 0.00002 0.00022 -0.00030 -0.00007 1.92430 A15 1.86919 -0.00004 -0.00012 -0.00004 -0.00016 1.86904 A16 2.17013 -0.00006 0.00023 -0.00056 -0.00033 2.16980 A17 2.02240 0.00003 -0.00024 0.00048 0.00024 2.02264 A18 2.09054 0.00003 -0.00002 0.00009 0.00008 2.09062 A19 2.12499 0.00002 0.00023 -0.00018 0.00004 2.12504 A20 2.12885 0.00000 0.00014 -0.00016 -0.00002 2.12883 A21 2.02934 -0.00002 -0.00037 0.00035 -0.00002 2.02932 A22 2.11393 0.00002 0.00025 -0.00021 0.00004 2.11397 A23 2.14560 -0.00001 0.00015 -0.00021 -0.00006 2.14554 A24 2.02365 -0.00002 -0.00040 0.00042 0.00001 2.02367 D1 0.24991 0.00001 0.00248 -0.00579 -0.00331 0.24660 D2 2.38740 0.00003 0.00219 -0.00540 -0.00320 2.38419 D3 -1.88525 0.00001 0.00227 -0.00575 -0.00348 -1.88873 D4 -2.91731 -0.00006 0.00076 -0.00692 -0.00616 -2.92347 D5 -0.77982 -0.00004 0.00048 -0.00653 -0.00605 -0.78588 D6 1.23071 -0.00006 0.00056 -0.00689 -0.00633 1.22438 D7 3.11697 -0.00011 -0.00130 -0.00189 -0.00319 3.11378 D8 -0.02459 0.00004 -0.00086 0.00153 0.00067 -0.02393 D9 0.00201 -0.00003 0.00048 -0.00071 -0.00023 0.00178 D10 -3.13955 0.00012 0.00091 0.00272 0.00363 -3.13592 D11 1.24220 -0.00005 -0.00309 0.00093 -0.00216 1.24004 D12 -2.93344 -0.00007 -0.00310 0.00083 -0.00228 -2.93572 D13 -0.89773 -0.00003 -0.00329 0.00129 -0.00200 -0.89973 D14 -0.89822 -0.00001 -0.00298 0.00104 -0.00194 -0.90016 D15 1.20932 -0.00002 -0.00299 0.00094 -0.00205 1.20727 D16 -3.03815 0.00002 -0.00318 0.00140 -0.00178 -3.03993 D17 -2.91640 -0.00001 -0.00280 0.00100 -0.00180 -2.91819 D18 -0.80886 -0.00002 -0.00281 0.00090 -0.00191 -0.81077 D19 1.22686 0.00002 -0.00300 0.00136 -0.00164 1.22522 D20 2.12135 -0.00002 -0.00115 -0.00309 -0.00424 2.11711 D21 -1.00332 0.00002 0.00031 -0.00389 -0.00358 -1.00690 D22 0.01976 -0.00005 -0.00082 -0.00387 -0.00469 0.01508 D23 -3.10490 -0.00002 0.00064 -0.00467 -0.00403 -3.10893 D24 -2.02979 -0.00002 -0.00097 -0.00329 -0.00427 -2.03406 D25 1.12873 0.00002 0.00049 -0.00409 -0.00361 1.12512 D26 -3.13122 0.00006 0.00143 -0.00056 0.00087 -3.13034 D27 0.01289 -0.00002 0.00042 -0.00049 -0.00008 0.01281 D28 -0.00717 0.00002 -0.00008 0.00027 0.00019 -0.00698 D29 3.13693 -0.00006 -0.00110 0.00034 -0.00076 3.13617 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.015050 0.001800 NO RMS Displacement 0.003497 0.001200 NO Predicted change in Energy=-1.404915D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.407135 -1.754293 -0.224311 2 6 0 -0.558376 -0.664525 0.818234 3 6 0 0.454229 0.499696 0.727664 4 6 0 0.194818 1.383038 -0.470180 5 6 0 -0.058358 2.672913 -0.400206 6 6 0 0.620783 -1.956719 -1.021811 7 1 0 0.381990 1.094116 1.631859 8 1 0 -1.561450 -0.254444 0.752135 9 1 0 -0.477112 -1.128151 1.799193 10 1 0 -1.240238 -2.434756 -0.274294 11 1 0 0.209417 0.892993 -1.426550 12 1 0 0.634651 -2.779477 -1.711059 13 1 0 1.462601 0.100007 0.688456 14 1 0 -0.246980 3.260106 -1.278804 15 1 0 -0.086558 3.197321 0.537576 16 1 0 1.488353 -1.325806 -1.026502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515707 0.000000 3 C 2.593968 1.545633 0.000000 4 C 3.204004 2.533737 1.510767 0.000000 5 C 4.444405 3.587911 2.501541 1.316348 0.000000 6 C 1.316662 2.538887 3.020328 3.411703 4.720288 7 H 3.490203 2.153855 1.084491 2.130041 2.610707 8 H 2.129657 1.085676 2.152275 2.694416 3.486631 9 H 2.119320 1.088041 2.159966 3.450741 4.411440 10 H 1.076842 2.189125 3.533574 4.083296 5.244137 11 H 2.972144 2.838032 2.203465 1.074710 2.072004 12 H 2.084883 3.506231 4.090587 4.365749 5.650412 13 H 2.787020 2.164647 1.085404 2.143800 3.180935 14 H 5.126578 4.460636 3.483888 2.091040 1.073457 15 H 5.020132 3.900671 2.757855 2.094366 1.074818 16 H 2.102376 2.833627 2.734771 3.052960 4.332934 6 7 8 9 10 6 C 0.000000 7 H 4.050504 0.000000 8 H 3.287365 2.523784 0.000000 9 H 3.138465 2.388416 1.742264 0.000000 10 H 2.061723 4.326428 2.431150 2.566890 0.000000 11 H 2.907559 3.069869 3.033027 3.868044 3.808294 12 H 1.073399 5.122857 4.155235 4.035438 2.387119 13 H 2.804245 1.745274 3.045418 2.550410 3.828478 14 H 5.294746 3.682265 4.266686 5.365057 5.867457 15 H 5.431036 2.416704 3.759790 4.522601 5.806066 16 H 1.072730 3.761243 3.689535 3.447705 3.039868 11 12 13 14 15 11 H 0.000000 12 H 3.707938 0.000000 13 H 2.583128 3.838567 0.000000 14 H 2.415234 6.118879 4.096219 0.000000 15 H 3.042256 6.426400 3.466412 1.824532 0.000000 16 H 2.592062 1.819501 2.230401 4.909749 5.038389 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 -1.798914 0.119508 -0.427493 2 6 0 -0.656674 1.091041 -0.206625 3 6 0 0.506945 0.574760 0.669974 4 6 0 1.324525 -0.479486 -0.038930 5 6 0 2.614825 -0.380363 -0.279915 6 6 0 -2.037141 -0.993677 0.234069 7 1 0 1.147702 1.411741 0.924953 8 1 0 -0.256389 1.385103 -1.172022 9 1 0 -1.067561 1.991242 0.245750 10 1 0 -2.485822 0.415968 -1.201998 11 1 0 0.784921 -1.348166 -0.369422 12 1 0 -2.894938 -1.599052 0.010707 13 1 0 0.111525 0.180664 1.600799 14 1 0 3.153878 -1.151415 -0.796838 15 1 0 3.187688 0.474567 0.030177 16 1 0 -1.402393 -1.351347 1.021417 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3680236 1.9589726 1.7378492 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 219.2072537190 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: "\\icnas3.cc.ic.ac.uk\yw10612\Desktop\Year 3\computational lab\part a\gauche 5 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000289 -0.000115 -0.000011 Ang= 0.04 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) = -231.689615575 A.U. after 9 cycles NFock= 9 Conv=0.30D-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 -0.000043922 0.000015616 0.000073883 2 6 0.000001585 -0.000002977 -0.000050875 3 6 0.000000969 0.000053086 -0.000067284 4 6 0.000074375 -0.000048467 0.000018918 5 6 0.000008802 -0.000008666 -0.000004948 6 6 0.000016874 -0.000062824 0.000073430 7 1 -0.000007690 -0.000013114 -0.000006184 8 1 0.000006750 0.000011201 0.000001592 9 1 -0.000011646 -0.000036941 0.000002200 10 1 0.000017777 0.000008087 -0.000016428 11 1 -0.000033746 0.000024483 0.000020292 12 1 0.000003962 0.000033848 -0.000033214 13 1 0.000008430 -0.000009323 0.000019358 14 1 -0.000025908 0.000023181 0.000006282 15 1 -0.000012312 0.000007456 -0.000009070 16 1 -0.000004301 0.000005354 -0.000027951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074375 RMS 0.000030798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048972 RMS 0.000019708 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.20D-06 DEPred=-1.40D-06 R= 8.53D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-02 DXNew= 2.4677D+00 5.2793D-02 Trust test= 8.53D-01 RLast= 1.76D-02 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00151 0.00196 0.00606 0.01465 0.01804 Eigenvalues --- 0.02668 0.02677 0.02957 0.03839 0.04004 Eigenvalues --- 0.04607 0.05298 0.05405 0.08788 0.09744 Eigenvalues --- 0.12754 0.13719 0.14437 0.15989 0.16003 Eigenvalues --- 0.16030 0.16048 0.16395 0.20975 0.22363 Eigenvalues --- 0.22971 0.25873 0.27695 0.28891 0.33140 Eigenvalues --- 0.36925 0.37205 0.37215 0.37230 0.37232 Eigenvalues --- 0.37237 0.37268 0.37306 0.37460 0.38180 Eigenvalues --- 0.54201 0.64845 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.31878088D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.76246 0.15063 0.05733 0.01762 0.01196 Iteration 1 RMS(Cart)= 0.00167095 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000158 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 2.86427 -0.00005 -0.00005 -0.00007 -0.00012 2.86415 R2 2.48813 0.00001 0.00005 -0.00010 -0.00006 2.48807 R3 2.03494 -0.00002 -0.00001 -0.00003 -0.00004 2.03489 R4 2.92082 0.00003 0.00019 -0.00010 0.00009 2.92091 R5 2.05163 0.00000 -0.00003 0.00000 -0.00003 2.05160 R6 2.05610 0.00002 0.00004 -0.00001 0.00004 2.05614 R7 2.85494 -0.00003 -0.00009 -0.00007 -0.00016 2.85478 R8 2.04939 -0.00001 0.00002 -0.00004 -0.00002 2.04937 R9 2.05112 0.00001 -0.00001 0.00001 0.00000 2.05112 R10 2.48754 0.00003 0.00003 -0.00005 -0.00002 2.48752 R11 2.03091 -0.00003 0.00000 -0.00007 -0.00007 2.03084 R12 2.02854 0.00001 0.00002 0.00001 0.00002 2.02856 R13 2.03111 0.00000 0.00002 -0.00003 -0.00001 2.03110 R14 2.02843 0.00000 0.00001 -0.00003 -0.00002 2.02841 R15 2.02717 0.00000 0.00003 -0.00003 0.00000 2.02717 A1 2.22063 -0.00001 -0.00010 -0.00002 -0.00013 2.22051 A2 1.99222 0.00002 0.00012 0.00009 0.00021 1.99242 A3 2.07000 -0.00001 -0.00001 -0.00006 -0.00008 2.06992 A4 2.02182 0.00003 -0.00002 0.00010 0.00008 2.02190 A5 1.89852 0.00001 0.00016 -0.00012 0.00004 1.89856 A6 1.88212 -0.00005 0.00005 -0.00025 -0.00020 1.88192 A7 1.89359 -0.00003 -0.00020 0.00008 -0.00011 1.89348 A8 1.90166 0.00003 0.00001 0.00016 0.00017 1.90183 A9 1.85964 0.00000 0.00000 0.00002 0.00002 1.85966 A10 1.95453 0.00000 -0.00007 -0.00008 -0.00015 1.95438 A11 1.89691 -0.00001 -0.00021 0.00010 -0.00011 1.89680 A12 1.91069 0.00000 0.00002 0.00011 0.00013 1.91082 A13 1.90619 -0.00001 0.00017 -0.00029 -0.00013 1.90606 A14 1.92430 0.00002 0.00013 0.00015 0.00028 1.92458 A15 1.86904 0.00000 -0.00004 0.00001 -0.00003 1.86901 A16 2.16980 -0.00001 0.00010 -0.00023 -0.00013 2.16967 A17 2.02264 0.00002 -0.00008 0.00025 0.00017 2.02281 A18 2.09062 -0.00001 -0.00003 -0.00004 -0.00007 2.09055 A19 2.12504 0.00003 0.00009 0.00004 0.00014 2.12517 A20 2.12883 0.00000 0.00006 -0.00007 0.00000 2.12882 A21 2.02932 -0.00003 -0.00016 0.00003 -0.00013 2.02919 A22 2.11397 0.00002 0.00012 0.00001 0.00013 2.11410 A23 2.14554 0.00000 0.00006 -0.00005 0.00000 2.14554 A24 2.02367 -0.00003 -0.00017 0.00005 -0.00013 2.02354 D1 0.24660 0.00001 0.00263 -0.00136 0.00127 0.24787 D2 2.38419 0.00001 0.00248 -0.00127 0.00121 2.38540 D3 -1.88873 -0.00001 0.00259 -0.00144 0.00115 -1.88758 D4 -2.92347 0.00002 0.00278 -0.00131 0.00147 -2.92200 D5 -0.78588 0.00001 0.00263 -0.00122 0.00141 -0.78447 D6 1.22438 0.00000 0.00274 -0.00139 0.00135 1.22573 D7 3.11378 0.00004 0.00036 0.00052 0.00088 3.11466 D8 -0.02393 -0.00002 -0.00044 0.00016 -0.00027 -0.02420 D9 0.00178 0.00003 0.00020 0.00046 0.00067 0.00245 D10 -3.13592 -0.00002 -0.00060 0.00011 -0.00049 -3.13640 D11 1.24004 0.00003 -0.00061 0.00156 0.00095 1.24099 D12 -2.93572 0.00001 -0.00059 0.00122 0.00062 -2.93509 D13 -0.89973 0.00000 -0.00074 0.00134 0.00060 -0.89913 D14 -0.90016 0.00002 -0.00066 0.00158 0.00093 -0.89923 D15 1.20727 0.00000 -0.00063 0.00124 0.00060 1.20787 D16 -3.03993 -0.00001 -0.00079 0.00136 0.00058 -3.03935 D17 -2.91819 0.00002 -0.00055 0.00143 0.00088 -2.91732 D18 -0.81077 0.00000 -0.00053 0.00108 0.00055 -0.81022 D19 1.22522 -0.00001 -0.00068 0.00121 0.00053 1.22575 D20 2.11711 -0.00003 -0.00109 -0.00169 -0.00278 2.11433 D21 -1.00690 0.00000 -0.00077 -0.00019 -0.00097 -1.00786 D22 0.01508 -0.00001 -0.00089 -0.00157 -0.00247 0.01261 D23 -3.10893 0.00002 -0.00058 -0.00007 -0.00065 -3.10958 D24 -2.03406 -0.00001 -0.00102 -0.00150 -0.00252 -2.03658 D25 1.12512 0.00001 -0.00071 0.00001 -0.00070 1.12442 D26 -3.13034 0.00003 0.00033 0.00124 0.00158 -3.12877 D27 0.01281 0.00001 0.00036 0.00030 0.00066 0.01346 D28 -0.00698 0.00000 0.00000 -0.00031 -0.00030 -0.00729 D29 3.13617 -0.00002 0.00003 -0.00126 -0.00123 3.13494 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.004803 0.001800 NO RMS Displacement 0.001671 0.001200 NO Predicted change in Energy=-2.141839D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.407441 -1.754020 -0.224467 2 6 0 -0.558065 -0.663859 0.817661 3 6 0 0.455363 0.499700 0.726979 4 6 0 0.195819 1.383476 -0.470412 5 6 0 -0.059435 2.672885 -0.399575 6 6 0 0.621065 -1.958098 -1.020737 7 1 0 0.383701 1.093965 1.631307 8 1 0 -1.560793 -0.253019 0.751263 9 1 0 -0.477384 -1.127448 1.798706 10 1 0 -1.241537 -2.433150 -0.275510 11 1 0 0.210413 0.894016 -1.427043 12 1 0 0.634268 -2.780461 -1.710455 13 1 0 1.463500 0.099441 0.687461 14 1 0 -0.249514 3.260389 -1.277668 15 1 0 -0.088809 3.196546 0.538584 16 1 0 1.489485 -1.328348 -1.024693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515642 0.000000 3 C 2.594018 1.545681 0.000000 4 C 3.204417 2.533585 1.510684 0.000000 5 C 4.444014 3.586664 2.501375 1.316339 0.000000 6 C 1.316631 2.538722 3.020387 3.413182 4.721751 7 H 3.490103 2.153808 1.084480 2.129868 2.610334 8 H 2.129618 1.085662 2.152223 2.693750 3.484167 9 H 2.119131 1.088060 2.160145 3.450629 4.410176 10 H 1.076820 2.189189 3.533563 4.082967 5.242553 11 H 2.973219 2.838350 2.203474 1.074676 2.071927 12 H 2.084922 3.506143 4.090544 4.366728 5.651426 13 H 2.786996 2.164787 1.085406 2.143928 3.181759 14 H 5.126253 4.459297 3.483800 2.091121 1.073470 15 H 5.019151 3.898822 2.757643 2.094351 1.074814 16 H 2.102352 2.833421 2.734871 3.055289 4.335873 6 7 8 9 10 6 C 0.000000 7 H 4.050280 0.000000 8 H 3.287520 2.523867 0.000000 9 H 3.137807 2.388339 1.742280 0.000000 10 H 2.061632 4.326418 2.430876 2.567326 0.000000 11 H 2.910030 3.069775 3.032800 3.868442 3.808442 12 H 1.073390 5.122630 4.155275 4.035150 2.387119 13 H 2.803766 1.745247 3.045430 2.550912 3.828650 14 H 5.296842 3.681914 4.263807 5.363685 5.865562 15 H 5.431921 2.416228 3.756523 4.520600 5.803879 16 H 1.072732 3.760944 3.689790 3.446813 3.039793 11 12 13 14 15 11 H 0.000000 12 H 3.709685 0.000000 13 H 2.583158 3.838159 0.000000 14 H 2.415278 6.120478 4.097285 0.000000 15 H 3.042181 6.426946 3.467548 1.824464 0.000000 16 H 2.595538 1.819423 2.229513 4.913718 5.040785 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 -1.798534 0.120076 -0.428304 2 6 0 -0.655744 1.090634 -0.206453 3 6 0 0.506915 0.573396 0.670940 4 6 0 1.324856 -0.480335 -0.038137 5 6 0 2.614796 -0.379824 -0.280418 6 6 0 -2.038733 -0.992292 0.233859 7 1 0 1.147666 1.410056 0.926935 8 1 0 -0.254451 1.384505 -1.171473 9 1 0 -1.066480 1.991065 0.245649 10 1 0 -2.483948 0.416294 -1.204194 11 1 0 0.785691 -1.349042 -0.369163 12 1 0 -2.896257 -1.597597 0.009305 13 1 0 0.110628 0.178888 1.601224 14 1 0 3.154108 -1.149818 -0.798675 15 1 0 3.187059 0.475687 0.029164 16 1 0 -1.405346 -1.349968 1.022301 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3717061 1.9582510 1.7379406 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 219.2070729419 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: "\\icnas3.cc.ic.ac.uk\yw10612\Desktop\Year 3\computational lab\part a\gauche 5 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000191 0.000090 0.000143 Ang= -0.03 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) = -231.689615716 A.U. after 8 cycles NFock= 8 Conv=0.75D-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 -0.000041417 0.000021619 0.000026197 2 6 -0.000001770 -0.000025638 -0.000005702 3 6 0.000045525 0.000026711 -0.000016064 4 6 -0.000060996 -0.000053145 0.000008494 5 6 -0.000036372 0.000021478 -0.000006605 6 6 0.000025644 -0.000004399 -0.000024637 7 1 -0.000003764 -0.000012732 0.000006410 8 1 0.000001744 0.000008583 0.000003926 9 1 -0.000005288 -0.000000334 0.000009713 10 1 0.000001131 0.000003422 0.000001533 11 1 0.000030437 0.000002525 -0.000007099 12 1 0.000010935 -0.000002988 -0.000000676 13 1 -0.000003557 -0.000005826 0.000015360 14 1 0.000014018 0.000011352 0.000001720 15 1 0.000020151 0.000010721 -0.000003098 16 1 0.000003580 -0.000001351 -0.000009472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060996 RMS 0.000019969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053763 RMS 0.000012220 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -1.41D-07 DEPred=-2.14D-07 R= 6.59D-01 Trust test= 6.59D-01 RLast= 6.59D-03 DXMaxT set to 1.47D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00150 0.00183 0.00673 0.01650 0.01804 Eigenvalues --- 0.02653 0.02726 0.03625 0.03855 0.04129 Eigenvalues --- 0.04522 0.05300 0.05397 0.09122 0.09684 Eigenvalues --- 0.12755 0.13393 0.14398 0.15777 0.16003 Eigenvalues --- 0.16028 0.16037 0.16364 0.21100 0.22265 Eigenvalues --- 0.23051 0.25899 0.27629 0.28847 0.33171 Eigenvalues --- 0.36940 0.37178 0.37212 0.37227 0.37231 Eigenvalues --- 0.37242 0.37267 0.37290 0.37447 0.38199 Eigenvalues --- 0.54179 0.66535 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.41740440D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.67348 0.25790 0.03832 0.01746 0.01284 Iteration 1 RMS(Cart)= 0.00037412 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86415 -0.00001 0.00002 -0.00007 -0.00006 2.86409 R2 2.48807 0.00005 0.00001 0.00005 0.00006 2.48813 R3 2.03489 0.00000 0.00000 -0.00002 -0.00001 2.03488 R4 2.92091 0.00000 0.00003 0.00001 0.00004 2.92095 R5 2.05160 0.00000 0.00001 -0.00001 0.00000 2.05160 R6 2.05614 0.00001 0.00000 0.00002 0.00003 2.05616 R7 2.85478 0.00001 0.00000 -0.00002 -0.00002 2.85476 R8 2.04937 0.00000 0.00001 -0.00002 0.00000 2.04937 R9 2.05112 0.00000 0.00000 0.00000 0.00001 2.05113 R10 2.48752 0.00004 -0.00001 0.00006 0.00005 2.48757 R11 2.03084 0.00001 0.00002 -0.00002 0.00000 2.03084 R12 2.02856 0.00000 0.00000 0.00001 0.00001 2.02857 R13 2.03110 0.00000 0.00001 0.00000 0.00000 2.03111 R14 2.02841 0.00000 0.00001 0.00000 0.00000 2.02842 R15 2.02717 0.00000 0.00000 0.00000 0.00001 2.02718 A1 2.22051 0.00000 0.00001 -0.00001 0.00000 2.22051 A2 1.99242 0.00000 -0.00002 0.00002 0.00000 1.99243 A3 2.06992 0.00000 0.00000 -0.00001 -0.00001 2.06992 A4 2.02190 -0.00001 -0.00001 0.00002 0.00000 2.02190 A5 1.89856 0.00001 0.00003 -0.00001 0.00002 1.89858 A6 1.88192 0.00001 0.00005 -0.00001 0.00004 1.88196 A7 1.89348 0.00000 -0.00001 -0.00008 -0.00010 1.89338 A8 1.90183 0.00000 -0.00006 0.00012 0.00006 1.90189 A9 1.85966 0.00000 0.00001 -0.00004 -0.00003 1.85963 A10 1.95438 -0.00003 0.00001 -0.00010 -0.00009 1.95429 A11 1.89680 0.00000 -0.00003 -0.00010 -0.00012 1.89667 A12 1.91082 0.00000 -0.00003 0.00004 0.00001 1.91084 A13 1.90606 0.00002 0.00009 -0.00002 0.00007 1.90613 A14 1.92458 0.00002 -0.00005 0.00022 0.00017 1.92475 A15 1.86901 -0.00001 0.00001 -0.00004 -0.00003 1.86897 A16 2.16967 0.00001 0.00008 -0.00003 0.00005 2.16972 A17 2.02281 -0.00001 -0.00009 0.00007 -0.00001 2.02279 A18 2.09055 -0.00001 0.00002 -0.00004 -0.00003 2.09052 A19 2.12517 0.00001 -0.00002 0.00009 0.00006 2.12524 A20 2.12882 0.00000 0.00002 0.00000 0.00002 2.12885 A21 2.02919 -0.00001 0.00000 -0.00009 -0.00009 2.02910 A22 2.11410 0.00001 -0.00001 0.00007 0.00006 2.11416 A23 2.14554 0.00001 0.00002 0.00002 0.00004 2.14558 A24 2.02354 -0.00001 -0.00001 -0.00009 -0.00010 2.02345 D1 0.24787 0.00000 0.00016 -0.00008 0.00008 0.24795 D2 2.38540 -0.00001 0.00015 -0.00018 -0.00003 2.38537 D3 -1.88758 0.00000 0.00020 -0.00024 -0.00004 -1.88762 D4 -2.92200 0.00000 0.00017 -0.00028 -0.00011 -2.92211 D5 -0.78447 -0.00001 0.00016 -0.00038 -0.00022 -0.78468 D6 1.22573 0.00000 0.00022 -0.00044 -0.00022 1.22551 D7 3.11466 -0.00001 -0.00019 0.00008 -0.00011 3.11455 D8 -0.02420 0.00000 0.00001 -0.00025 -0.00023 -0.02443 D9 0.00245 0.00000 -0.00021 0.00029 0.00008 0.00253 D10 -3.13640 0.00000 0.00000 -0.00004 -0.00004 -3.13645 D11 1.24099 -0.00001 -0.00042 0.00003 -0.00039 1.24060 D12 -2.93509 0.00000 -0.00032 -0.00013 -0.00044 -2.93554 D13 -0.89913 -0.00001 -0.00034 -0.00021 -0.00055 -0.89967 D14 -0.89923 0.00000 -0.00043 0.00009 -0.00034 -0.89957 D15 1.20787 0.00000 -0.00033 -0.00006 -0.00039 1.20748 D16 -3.03935 -0.00001 -0.00035 -0.00015 -0.00050 -3.03985 D17 -2.91732 0.00000 -0.00040 0.00012 -0.00028 -2.91760 D18 -0.81022 0.00000 -0.00030 -0.00004 -0.00034 -0.81055 D19 1.22575 0.00000 -0.00033 -0.00012 -0.00044 1.22531 D20 2.11433 0.00001 0.00105 -0.00107 -0.00002 2.11430 D21 -1.00786 -0.00001 0.00049 -0.00123 -0.00073 -1.00860 D22 0.01261 0.00002 0.00102 -0.00087 0.00014 0.01275 D23 -3.10958 0.00000 0.00046 -0.00103 -0.00057 -3.11015 D24 -2.03658 0.00000 0.00098 -0.00094 0.00004 -2.03654 D25 1.12442 -0.00002 0.00042 -0.00109 -0.00067 1.12375 D26 -3.12877 -0.00002 -0.00049 -0.00010 -0.00059 -3.12936 D27 0.01346 0.00001 -0.00019 0.00025 0.00006 0.01352 D28 -0.00729 0.00000 0.00008 0.00006 0.00014 -0.00714 D29 3.13494 0.00003 0.00038 0.00041 0.00079 3.13574 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001484 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-4.804223D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5156 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3166 -DE/DX = 0.0001 ! ! R3 R(1,10) 1.0768 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5457 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0857 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0881 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5107 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0845 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0854 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3163 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0747 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0735 -DE/DX = 0.0 ! ! R13 R(5,15) 1.0748 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0734 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0727 -DE/DX = 0.0 ! ! A1 A(2,1,6) 127.2256 -DE/DX = 0.0 ! ! A2 A(2,1,10) 114.1575 -DE/DX = 0.0 ! ! A3 A(6,1,10) 118.598 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.8462 -DE/DX = 0.0 ! ! A5 A(1,2,8) 108.7795 -DE/DX = 0.0 ! ! A6 A(1,2,9) 107.8259 -DE/DX = 0.0 ! ! A7 A(3,2,8) 108.4882 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9666 -DE/DX = 0.0 ! ! A9 A(8,2,9) 106.5508 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9777 -DE/DX = 0.0 ! ! A11 A(2,3,7) 108.6784 -DE/DX = 0.0 ! ! A12 A(2,3,13) 109.4822 -DE/DX = 0.0 ! ! A13 A(4,3,7) 109.2094 -DE/DX = 0.0 ! ! A14 A(4,3,13) 110.2704 -DE/DX = 0.0 ! ! A15 A(7,3,13) 107.0861 -DE/DX = 0.0 ! ! A16 A(3,4,5) 124.3128 -DE/DX = 0.0 ! ! A17 A(3,4,11) 115.8982 -DE/DX = 0.0 ! ! A18 A(5,4,11) 119.7797 -DE/DX = 0.0 ! ! A19 A(4,5,14) 121.7635 -DE/DX = 0.0 ! ! A20 A(4,5,15) 121.9726 -DE/DX = 0.0 ! ! A21 A(14,5,15) 116.2638 -DE/DX = 0.0 ! ! A22 A(1,6,12) 121.129 -DE/DX = 0.0 ! ! A23 A(1,6,16) 122.9305 -DE/DX = 0.0 ! ! A24 A(12,6,16) 115.9404 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 14.2019 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 136.6736 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -108.1506 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -167.4184 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -44.9467 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) 70.2292 -DE/DX = 0.0 ! ! D7 D(2,1,6,12) 178.4567 -DE/DX = 0.0 ! ! D8 D(2,1,6,16) -1.3866 -DE/DX = 0.0 ! ! D9 D(10,1,6,12) 0.1405 -DE/DX = 0.0 ! ! D10 D(10,1,6,16) -179.7027 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 71.1036 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) -168.1684 -DE/DX = 0.0 ! ! D13 D(1,2,3,13) -51.5162 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -51.522 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) 69.206 -DE/DX = 0.0 ! ! D16 D(8,2,3,13) -174.1418 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) -167.1499 -DE/DX = 0.0 ! ! D18 D(9,2,3,7) -46.4219 -DE/DX = 0.0 ! ! D19 D(9,2,3,13) 70.2303 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 121.1419 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -57.7463 -DE/DX = 0.0 ! ! D22 D(7,3,4,5) 0.7224 -DE/DX = 0.0 ! ! D23 D(7,3,4,11) -178.1658 -DE/DX = 0.0 ! ! D24 D(13,3,4,5) -116.6874 -DE/DX = 0.0 ! ! D25 D(13,3,4,11) 64.4244 -DE/DX = 0.0 ! ! D26 D(3,4,5,14) -179.2651 -DE/DX = 0.0 ! ! D27 D(3,4,5,15) 0.7714 -DE/DX = 0.0 ! ! D28 D(11,4,5,14) -0.4174 -DE/DX = 0.0 ! ! D29 D(11,4,5,15) 179.6191 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.407441 -1.754020 -0.224467 2 6 0 -0.558065 -0.663859 0.817661 3 6 0 0.455363 0.499700 0.726979 4 6 0 0.195819 1.383476 -0.470412 5 6 0 -0.059435 2.672885 -0.399575 6 6 0 0.621065 -1.958098 -1.020737 7 1 0 0.383701 1.093965 1.631307 8 1 0 -1.560793 -0.253019 0.751263 9 1 0 -0.477384 -1.127448 1.798706 10 1 0 -1.241537 -2.433150 -0.275510 11 1 0 0.210413 0.894016 -1.427043 12 1 0 0.634268 -2.780461 -1.710455 13 1 0 1.463500 0.099441 0.687461 14 1 0 -0.249514 3.260389 -1.277668 15 1 0 -0.088809 3.196546 0.538584 16 1 0 1.489485 -1.328348 -1.024693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515642 0.000000 3 C 2.594018 1.545681 0.000000 4 C 3.204417 2.533585 1.510684 0.000000 5 C 4.444014 3.586664 2.501375 1.316339 0.000000 6 C 1.316631 2.538722 3.020387 3.413182 4.721751 7 H 3.490103 2.153808 1.084480 2.129868 2.610334 8 H 2.129618 1.085662 2.152223 2.693750 3.484167 9 H 2.119131 1.088060 2.160145 3.450629 4.410176 10 H 1.076820 2.189189 3.533563 4.082967 5.242553 11 H 2.973219 2.838350 2.203474 1.074676 2.071927 12 H 2.084922 3.506143 4.090544 4.366728 5.651426 13 H 2.786996 2.164787 1.085406 2.143928 3.181759 14 H 5.126253 4.459297 3.483800 2.091121 1.073470 15 H 5.019151 3.898822 2.757643 2.094351 1.074814 16 H 2.102352 2.833421 2.734871 3.055289 4.335873 6 7 8 9 10 6 C 0.000000 7 H 4.050280 0.000000 8 H 3.287520 2.523867 0.000000 9 H 3.137807 2.388339 1.742280 0.000000 10 H 2.061632 4.326418 2.430876 2.567326 0.000000 11 H 2.910030 3.069775 3.032800 3.868442 3.808442 12 H 1.073390 5.122630 4.155275 4.035150 2.387119 13 H 2.803766 1.745247 3.045430 2.550912 3.828650 14 H 5.296842 3.681914 4.263807 5.363685 5.865562 15 H 5.431921 2.416228 3.756523 4.520600 5.803879 16 H 1.072732 3.760944 3.689790 3.446813 3.039793 11 12 13 14 15 11 H 0.000000 12 H 3.709685 0.000000 13 H 2.583158 3.838159 0.000000 14 H 2.415278 6.120478 4.097285 0.000000 15 H 3.042181 6.426946 3.467548 1.824464 0.000000 16 H 2.595538 1.819423 2.229513 4.913718 5.040785 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 -1.798534 0.120076 -0.428304 2 6 0 -0.655744 1.090634 -0.206453 3 6 0 0.506915 0.573396 0.670940 4 6 0 1.324856 -0.480335 -0.038137 5 6 0 2.614796 -0.379824 -0.280418 6 6 0 -2.038733 -0.992292 0.233859 7 1 0 1.147666 1.410056 0.926935 8 1 0 -0.254451 1.384505 -1.171473 9 1 0 -1.066480 1.991065 0.245649 10 1 0 -2.483948 0.416294 -1.204194 11 1 0 0.785691 -1.349042 -0.369163 12 1 0 -2.896257 -1.597597 0.009305 13 1 0 0.110628 0.178888 1.601224 14 1 0 3.154108 -1.149818 -0.798675 15 1 0 3.187059 0.475687 0.029164 16 1 0 -1.405346 -1.349968 1.022301 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3717061 1.9582510 1.7379406 ********************************************************************** 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 -1.04828 -0.97540 -0.87753 Alpha occ. eigenvalues -- -0.76370 -0.73676 -0.66513 -0.62566 -0.60943 Alpha occ. eigenvalues -- -0.59613 -0.55348 -0.52493 -0.50018 -0.47582 Alpha occ. eigenvalues -- -0.46445 -0.36536 -0.35641 Alpha virt. eigenvalues -- 0.18848 0.19533 0.27460 0.29110 0.30966 Alpha virt. eigenvalues -- 0.32085 0.33599 0.35589 0.37048 0.38341 Alpha virt. eigenvalues -- 0.38585 0.40855 0.41999 0.51304 0.51740 Alpha virt. eigenvalues -- 0.59880 0.62283 0.84389 0.91480 0.93318 Alpha virt. eigenvalues -- 0.96477 0.98611 1.01177 1.03128 1.05964 Alpha virt. eigenvalues -- 1.07262 1.10383 1.11516 1.12185 1.13777 Alpha virt. eigenvalues -- 1.18131 1.20418 1.30082 1.33296 1.33920 Alpha virt. eigenvalues -- 1.37845 1.39153 1.39464 1.40807 1.43768 Alpha virt. eigenvalues -- 1.45597 1.47219 1.59956 1.64424 1.66547 Alpha virt. eigenvalues -- 1.73583 1.75850 1.99739 2.06051 2.29492 Alpha virt. eigenvalues -- 2.54707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.257854 0.264588 -0.071680 0.001992 0.000150 0.543301 2 C 0.264588 5.452434 0.254577 -0.092472 0.000542 -0.069933 3 C -0.071680 0.254577 5.435348 0.270655 -0.080325 -0.004270 4 C 0.001992 -0.092472 0.270655 5.292496 0.543237 -0.000779 5 C 0.000150 0.000542 -0.080325 0.543237 5.197656 0.000082 6 C 0.543301 -0.069933 -0.004270 -0.000779 0.000082 5.213222 7 H 0.003141 -0.039832 0.396050 -0.051101 0.001764 -0.000040 8 H -0.047591 0.381816 -0.042939 -0.001036 0.000799 0.001861 9 H -0.049787 0.384877 -0.039103 0.003913 -0.000017 -0.000076 10 H 0.403749 -0.040840 0.002176 -0.000077 0.000000 -0.045096 11 H 0.002486 -0.001412 -0.037760 0.396222 -0.039349 0.001914 12 H -0.051117 0.002439 0.000041 -0.000007 0.000000 0.397774 13 H -0.002218 -0.046596 0.384665 -0.047961 0.000438 0.000828 14 H 0.000001 -0.000076 0.002685 -0.051682 0.396618 0.000000 15 H -0.000001 0.000034 -0.001779 -0.054729 0.399629 0.000000 16 H -0.051216 -0.002593 -0.000063 -0.000087 0.000026 0.398282 7 8 9 10 11 12 1 C 0.003141 -0.047591 -0.049787 0.403749 0.002486 -0.051117 2 C -0.039832 0.381816 0.384877 -0.040840 -0.001412 0.002439 3 C 0.396050 -0.042939 -0.039103 0.002176 -0.037760 0.000041 4 C -0.051101 -0.001036 0.003913 -0.000077 0.396222 -0.000007 5 C 0.001764 0.000799 -0.000017 0.000000 -0.039349 0.000000 6 C -0.000040 0.001861 -0.000076 -0.045096 0.001914 0.397774 7 H 0.491216 -0.000656 -0.002525 -0.000028 0.002105 0.000000 8 H -0.000656 0.505594 -0.026776 -0.001426 0.000056 -0.000046 9 H -0.002525 -0.026776 0.502877 0.000127 0.000018 -0.000059 10 H -0.000028 -0.001426 0.000127 0.460175 -0.000002 -0.002687 11 H 0.002105 0.000056 0.000018 -0.000002 0.440922 0.000034 12 H 0.000000 -0.000046 -0.000059 -0.002687 0.000034 0.463654 13 H -0.023895 0.003361 -0.000844 0.000005 -0.000477 -0.000023 14 H 0.000067 -0.000012 0.000001 0.000000 -0.001927 0.000000 15 H 0.002424 0.000054 -0.000002 0.000000 0.002184 0.000000 16 H 0.000021 0.000039 0.000066 0.002263 0.000120 -0.022109 13 14 15 16 1 C -0.002218 0.000001 -0.000001 -0.051216 2 C -0.046596 -0.000076 0.000034 -0.002593 3 C 0.384665 0.002685 -0.001779 -0.000063 4 C -0.047961 -0.051682 -0.054729 -0.000087 5 C 0.000438 0.396618 0.399629 0.000026 6 C 0.000828 0.000000 0.000000 0.398282 7 H -0.023895 0.000067 0.002424 0.000021 8 H 0.003361 -0.000012 0.000054 0.000039 9 H -0.000844 0.000001 -0.000002 0.000066 10 H 0.000005 0.000000 0.000000 0.002263 11 H -0.000477 -0.001927 0.002184 0.000120 12 H -0.000023 0.000000 0.000000 -0.022109 13 H 0.507685 -0.000063 0.000082 0.001451 14 H -0.000063 0.467612 -0.021923 0.000000 15 H 0.000082 -0.021923 0.472481 0.000000 16 H 0.001451 0.000000 0.000000 0.465356 Mulliken charges: 1 1 C -0.203653 2 C -0.447553 3 C -0.468277 4 C -0.208584 5 C -0.421249 6 C -0.437069 7 H 0.221287 8 H 0.226902 9 H 0.227309 10 H 0.221660 11 H 0.234869 12 H 0.212105 13 H 0.223563 14 H 0.208699 15 H 0.201547 16 H 0.208445 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018006 2 C 0.006658 3 C -0.023427 4 C 0.026285 5 C -0.011003 6 C -0.016519 Electronic spatial extent (au): = 750.6490 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2281 Y= 0.3786 Z= -0.0434 Tot= 0.4441 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7202 YY= -37.6428 ZZ= -40.0108 XY= 0.8791 XZ= 0.6975 YZ= 0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0711 YY= 1.1485 ZZ= -1.2195 XY= 0.8791 XZ= 0.6975 YZ= 0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4441 YYY= 0.5187 ZZZ= 0.6868 XYY= -1.0257 XXY= -1.1159 XXZ= -6.7583 XZZ= -2.3348 YZZ= 0.7181 YYZ= 0.3003 XYZ= 4.2556 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.1855 YYYY= -195.4983 ZZZZ= -100.8904 XXXY= 13.6772 XXXZ= 6.6337 YYYX= 2.3382 YYYZ= 2.2326 ZZZX= 2.7086 ZZZY= -2.5328 XXYY= -146.2831 XXZZ= -145.7615 YYZZ= -49.1393 XXYZ= 6.1557 YYXZ= -3.9332 ZZXY= -1.4518 N-N= 2.192070729419D+02 E-N=-9.766021118445D+02 KE= 2.312733777504D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP89|FOpt|RHF|3-21G|C6H10|YW10612|26-Feb-2 016|0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.4074406666,-1.7540196462,-0.224466988|C,-0.55 80653828,-0.6638585624,0.8176607984|C,0.4553634964,0.4996999594,0.7269 786913|C,0.1958193434,1.3834760694,-0.4704117189|C,-0.0594350272,2.672 8853576,-0.399575221|C,0.6210649425,-1.9580981412,-1.0207372301|H,0.38 37010489,1.0939648984,1.6313072347|H,-1.5607934007,-0.2530187505,0.751 2625355|H,-0.4773841721,-1.1274476663,1.7987061901|H,-1.2415372821,-2. 4331503073,-0.2755103101|H,0.2104131798,0.8940164882,-1.4270432684|H,0 .6342676151,-2.780461035,-1.7104554952|H,1.4634995444,0.0994411124,0.6 874608627|H,-0.2495143947,3.2603894349,-1.2776675358|H,-0.0888091216,3 .1965462416,0.5385835014|H,1.4894849074,-1.3283482828,-1.0246929966||V ersion=EM64W-G09RevD.01|State=1-A|HF=-231.6896157|RMSD=7.495e-009|RMSF =1.997e-005|Dipole=-0.0719686,-0.0961882,0.1268759|Quadrupole=-0.65924 98,-0.0328636,0.6921134,0.2722283,-0.5912786,0.7694132|PG=C01 [X(C6H10 )]||@ In the race for quality, there is no finish line. -- David T. Kearns Job cpu time: 0 days 0 hours 4 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 26 02:29:25 2016.