Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3936. 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 20-Jan-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\pm3412\downloads\Physical Computational\Gauche6 optimi sation\gauche6 optimisation.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; -------------------- gauche6 optimisation -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.293 4.11312 2.04819 H -5.0852 3.57256 2.52266 H -3.75096 4.85685 2.59404 C -3.97617 3.85578 0.75593 H -3.18397 4.39633 0.28146 C -4.7563 2.78535 -0.02968 H -5.59622 3.23907 -0.51298 H -4.11599 2.34566 -0.7656 C -5.24915 1.69474 0.93947 H -4.40923 1.24102 1.42277 H -5.7912 0.951 0.39363 C -6.17072 2.32756 1.99864 H -6.75471 3.18989 1.75319 C -6.24206 1.79227 3.2416 H -6.88237 2.23196 3.97752 H -5.65807 0.92994 3.48706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 90.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -150.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -30.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -90.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 30.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 150.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -180.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -180.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -180.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -0.0001 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.293003 4.113116 2.048194 2 1 0 -5.085204 3.572562 2.522662 3 1 0 -3.750962 4.856853 2.594038 4 6 0 -3.976167 3.855776 0.755926 5 1 0 -3.183966 4.396329 0.281458 6 6 0 -4.756303 2.785352 -0.029682 7 1 0 -5.596221 3.239067 -0.512982 8 1 0 -4.115992 2.345664 -0.765601 9 6 0 -5.249153 1.694738 0.939472 10 1 0 -4.409234 1.241022 1.422772 11 1 0 -5.791195 0.951002 0.393628 12 6 0 -6.170722 2.327560 1.998645 13 1 0 -6.754708 3.189888 1.753186 14 6 0 -6.242060 1.792269 3.241602 15 1 0 -6.882371 2.231956 3.977520 16 1 0 -5.658074 0.929940 3.487061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.003658 3.096368 3.959266 2.148263 2.790944 8 H 3.327561 3.641061 4.210284 2.148263 2.483995 9 C 2.827019 2.461624 3.870547 2.514809 3.463607 10 H 2.941697 2.665103 3.857385 2.732978 3.572092 11 H 3.870547 3.450187 4.925447 3.444314 4.322095 12 C 2.591620 1.732909 3.550642 2.948875 4.018613 13 H 2.645632 1.877705 3.536707 3.026256 4.046194 14 C 3.257203 2.241570 4.002072 3.946000 4.989541 15 H 3.737096 2.672760 4.313911 4.632654 5.658939 16 H 3.750515 2.870836 4.455919 4.341478 5.330381 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 2.708485 2.545589 3.744306 2.272510 3.067328 14 C 3.727598 4.075197 4.569911 2.509019 2.640315 15 H 4.569911 4.778395 5.492084 3.490808 3.691218 16 H 4.077159 4.619116 4.739981 2.691159 2.432624 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.959267 2.105120 2.425200 1.070000 0.000000 16 H 3.096367 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815310 1.475730 -0.069158 2 1 0 0.220823 1.292003 0.124677 3 1 0 -1.156684 2.473148 -0.252243 4 6 0 -1.695252 0.445156 -0.082772 5 1 0 -2.731386 0.628883 -0.276607 6 6 0 -1.203930 -0.990381 0.180736 7 1 0 -1.252621 -1.197168 1.229434 8 1 0 -1.824848 -1.682665 -0.348512 9 6 0 0.251130 -1.131929 -0.303378 10 1 0 0.299821 -0.925142 -1.352076 11 1 0 0.592503 -2.129347 -0.120291 12 6 0 1.144789 -0.135558 0.458344 13 1 0 0.893271 0.153076 1.457508 14 6 0 2.249766 0.375682 -0.136826 15 1 0 2.870685 1.067965 0.392422 16 1 0 2.501284 0.087047 -1.135989 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7228388 2.8316937 2.0752902 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 226.4393741075 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.92D-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=4723774. 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) = -231.651689255 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0015 ********************************************************************** 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 -- -11.18276 -11.17017 -11.16858 -11.16575 -11.15481 Alpha occ. eigenvalues -- -11.14227 -1.10750 -1.03026 -0.97382 -0.86656 Alpha occ. eigenvalues -- -0.77475 -0.74208 -0.65620 -0.63123 -0.62348 Alpha occ. eigenvalues -- -0.56613 -0.54928 -0.53747 -0.50016 -0.48384 Alpha occ. eigenvalues -- -0.46958 -0.34628 -0.33457 Alpha virt. eigenvalues -- 0.17407 0.18672 0.28546 0.30241 0.30493 Alpha virt. eigenvalues -- 0.32305 0.35224 0.36199 0.36882 0.38171 Alpha virt. eigenvalues -- 0.39889 0.40851 0.44032 0.49877 0.50877 Alpha virt. eigenvalues -- 0.56504 0.59734 0.86809 0.93776 0.94391 Alpha virt. eigenvalues -- 0.96474 0.99490 1.01205 1.02791 1.05185 Alpha virt. eigenvalues -- 1.08210 1.08787 1.10221 1.13616 1.16061 Alpha virt. eigenvalues -- 1.16410 1.25736 1.31445 1.34135 1.35563 Alpha virt. eigenvalues -- 1.36839 1.39685 1.40772 1.42557 1.44154 Alpha virt. eigenvalues -- 1.47834 1.52810 1.55300 1.67502 1.72554 Alpha virt. eigenvalues -- 1.77728 1.92741 2.03555 2.13718 2.40648 Alpha virt. eigenvalues -- 2.53580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.359625 0.395034 0.394797 0.517072 -0.039832 -0.079077 2 H 0.395034 0.445822 -0.016262 -0.057532 0.001787 -0.001324 3 H 0.394797 -0.016262 0.464147 -0.048182 -0.001821 0.002603 4 C 0.517072 -0.057532 -0.048182 5.314679 0.403996 0.265849 5 H -0.039832 0.001787 -0.001821 0.403996 0.446134 -0.031421 6 C -0.079077 -0.001324 0.002603 0.265849 -0.031421 5.452262 7 H -0.000209 0.000306 -0.000065 -0.046853 0.000706 0.383625 8 H 0.002485 -0.000037 -0.000049 -0.043962 -0.001509 0.391116 9 C -0.007051 -0.007408 0.000086 -0.087072 0.001937 0.256483 10 H 0.002866 0.000115 -0.000032 0.000847 -0.000002 -0.043205 11 H -0.000128 0.000399 0.000001 0.004115 -0.000028 -0.043014 12 C -0.074395 -0.033223 0.000436 0.010180 -0.000086 -0.091873 13 H -0.006076 -0.008424 0.000103 0.001513 -0.000027 -0.001617 14 C -0.019935 -0.015042 0.000329 0.001333 -0.000008 0.003212 15 H 0.000074 0.000457 -0.000002 -0.000006 0.000000 -0.000077 16 H 0.000078 0.000197 0.000002 -0.000019 0.000000 0.000032 7 8 9 10 11 12 1 C -0.000209 0.002485 -0.007051 0.002866 -0.000128 -0.074395 2 H 0.000306 -0.000037 -0.007408 0.000115 0.000399 -0.033223 3 H -0.000065 -0.000049 0.000086 -0.000032 0.000001 0.000436 4 C -0.046853 -0.043962 -0.087072 0.000847 0.004115 0.010180 5 H 0.000706 -0.001509 0.001937 -0.000002 -0.000028 -0.000086 6 C 0.383625 0.391116 0.256483 -0.043205 -0.043014 -0.091873 7 H 0.502160 -0.023936 -0.045166 0.003266 -0.000503 -0.002285 8 H -0.023936 0.494709 -0.038566 -0.001788 -0.002390 0.003942 9 C -0.045166 -0.038566 5.431528 0.388866 0.386795 0.263831 10 H 0.003266 -0.001788 0.388866 0.475962 -0.019759 -0.047037 11 H -0.000503 -0.002390 0.386795 -0.019759 0.485133 -0.044973 12 C -0.002285 0.003942 0.263831 -0.047037 -0.044973 5.510651 13 H 0.001525 0.000015 -0.030768 0.001726 0.000592 0.401697 14 C 0.000019 -0.000068 -0.083732 0.000588 -0.001108 0.531763 15 H 0.000001 0.000001 0.002623 0.000053 -0.000054 -0.054704 16 H 0.000002 0.000000 -0.001073 0.001544 0.000239 -0.055565 13 14 15 16 1 C -0.006076 -0.019935 0.000074 0.000078 2 H -0.008424 -0.015042 0.000457 0.000197 3 H 0.000103 0.000329 -0.000002 0.000002 4 C 0.001513 0.001333 -0.000006 -0.000019 5 H -0.000027 -0.000008 0.000000 0.000000 6 C -0.001617 0.003212 -0.000077 0.000032 7 H 0.001525 0.000019 0.000001 0.000002 8 H 0.000015 -0.000068 0.000001 0.000000 9 C -0.030768 -0.083732 0.002623 -0.001073 10 H 0.001726 0.000588 0.000053 0.001544 11 H 0.000592 -0.001108 -0.000054 0.000239 12 C 0.401697 0.531763 -0.054704 -0.055565 13 H 0.429061 -0.038106 -0.001027 0.001877 14 C -0.038106 5.229930 0.396310 0.402773 15 H -0.001027 0.396310 0.465950 -0.018259 16 H 0.001877 0.402773 -0.018259 0.459313 Mulliken charges: 1 1 C -0.445326 2 H 0.295135 3 H 0.203909 4 C -0.235958 5 H 0.220174 6 C -0.463575 7 H 0.227409 8 H 0.220034 9 C -0.431312 10 H 0.235991 11 H 0.234685 12 C -0.318360 13 H 0.247935 14 C -0.408259 15 H 0.208659 16 H 0.208859 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053718 4 C -0.015783 6 C -0.016132 9 C 0.039363 12 C -0.070425 14 C 0.009259 Electronic spatial extent (au): = 641.2330 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1838 Y= -0.4664 Z= 0.0702 Tot= 0.5062 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1228 YY= -38.5299 ZZ= -39.3476 XY= 1.6921 XZ= -0.0549 YZ= 0.6706 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1227 YY= 0.4702 ZZ= -0.3475 XY= 1.6921 XZ= -0.0549 YZ= 0.6706 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.2041 YYY= -0.2077 ZZZ= 0.9524 XYY= -1.1448 XXY= 4.0853 XXZ= -3.9043 XZZ= 3.2551 YZZ= -2.2726 YYZ= -0.5994 XYZ= 2.4340 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -520.6210 YYYY= -261.0981 ZZZZ= -77.3454 XXXY= 12.6603 XXXZ= -0.4426 YYYX= -2.6772 YYYZ= -0.8281 ZZZX= -3.1827 ZZZY= 1.7341 XXYY= -131.7911 XXZZ= -102.9548 YYZZ= -62.3089 XXYZ= 3.1698 YYXZ= 4.0839 ZZXY= 3.9303 N-N= 2.264393741075D+02 E-N=-9.911394137184D+02 KE= 2.313123958332D+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 0.025356087 0.007404661 -0.045575991 2 1 0.026567088 0.021747850 0.004965166 3 1 0.000820348 0.002368011 0.003112895 4 6 -0.021736479 -0.000614111 0.043557422 5 1 0.000889173 0.000187600 -0.004700042 6 6 0.017469450 0.005958701 0.017707766 7 1 -0.007801569 0.003628333 -0.008477903 8 1 0.004240809 -0.002799045 -0.009509353 9 6 -0.015113307 0.027409502 0.002176202 10 1 0.005588345 -0.004684160 0.004356564 11 1 -0.006241359 -0.008159008 -0.004661114 12 6 -0.014219919 -0.064213710 0.039904163 13 1 -0.004724439 -0.001952439 -0.006169332 14 6 -0.011343400 0.017214665 -0.046582466 15 1 -0.000591088 -0.003044099 0.004821059 16 1 0.000840260 -0.000452751 0.005074962 ------------------------------------------------------------------- Cartesian Forces: Max 0.064213710 RMS 0.018887934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.158390611 RMS 0.035706887 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=-2.09776795D-01 EMin= 2.36824015D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.460 Iteration 1 RMS(Cart)= 0.28189778 RMS(Int)= 0.01538466 Iteration 2 RMS(Cart)= 0.05109380 RMS(Int)= 0.00095574 Iteration 3 RMS(Cart)= 0.00118903 RMS(Int)= 0.00083909 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00083909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.02845 0.00000 -0.02251 -0.02251 1.99950 R2 2.02201 0.00365 0.00000 0.00289 0.00289 2.02489 R3 2.56096 -0.04210 0.00000 -0.02588 -0.02588 2.53508 R4 2.02201 0.00284 0.00000 0.00224 0.00224 2.02425 R5 2.91018 0.03846 0.00000 0.03578 0.03578 2.94596 R6 2.02201 0.01149 0.00000 0.00909 0.00909 2.03110 R7 2.02201 0.01023 0.00000 0.00809 0.00809 2.03010 R8 2.91018 0.04081 0.00000 0.03796 0.03796 2.94814 R9 2.02201 0.00834 0.00000 0.00660 0.00660 2.02861 R10 2.02201 0.01121 0.00000 0.00887 0.00887 2.03088 R11 2.91018 -0.00561 0.00000 -0.00522 -0.00522 2.90496 R12 2.02201 0.00242 0.00000 0.00191 0.00191 2.02392 R13 2.56096 -0.03848 0.00000 -0.02366 -0.02366 2.53730 R14 2.02201 0.00242 0.00000 0.00191 0.00191 2.02392 R15 2.02201 0.00199 0.00000 0.00157 0.00157 2.02358 A1 2.09440 -0.01423 0.00000 -0.01772 -0.01772 2.07667 A2 2.09440 0.02518 0.00000 0.03136 0.03136 2.12575 A3 2.09440 -0.01096 0.00000 -0.01364 -0.01365 2.08075 A4 2.09440 -0.05936 0.00000 -0.06294 -0.06294 2.03146 A5 2.09440 0.12627 0.00000 0.13528 0.13528 2.22968 A6 2.09440 -0.06691 0.00000 -0.07235 -0.07235 2.02205 A7 1.91063 -0.02905 0.00000 -0.01913 -0.02095 1.88968 A8 1.91063 -0.06462 0.00000 -0.07676 -0.07561 1.83502 A9 1.91063 0.15839 0.00000 0.17380 0.17408 2.08472 A10 1.91063 0.01880 0.00000 0.00684 0.00404 1.91467 A11 1.91063 -0.04267 0.00000 -0.03996 -0.04252 1.86811 A12 1.91063 -0.04085 0.00000 -0.04479 -0.04267 1.86796 A13 1.91063 -0.02105 0.00000 -0.01552 -0.01724 1.89340 A14 1.91063 -0.02750 0.00000 -0.03320 -0.03182 1.87882 A15 1.91063 0.09377 0.00000 0.10273 0.10263 2.01327 A16 1.91063 0.01191 0.00000 0.00542 0.00460 1.91523 A17 1.91063 -0.01104 0.00000 -0.00043 -0.00183 1.90880 A18 1.91063 -0.04609 0.00000 -0.05900 -0.05802 1.85262 A19 2.09440 -0.01103 0.00000 -0.01251 -0.01254 2.08185 A20 2.09440 0.01405 0.00000 0.01505 0.01501 2.10941 A21 2.09440 -0.00302 0.00000 -0.00254 -0.00258 2.09182 A22 2.09440 0.00397 0.00000 0.00494 0.00494 2.09933 A23 2.09440 0.00245 0.00000 0.00305 0.00305 2.09744 A24 2.09440 -0.00641 0.00000 -0.00799 -0.00799 2.08641 D1 3.14159 0.00336 0.00000 0.00654 0.00654 -3.13505 D2 0.00000 0.00316 0.00000 0.00613 0.00613 0.00613 D3 0.00000 0.00026 0.00000 0.00051 0.00051 0.00052 D4 -3.14159 0.00006 0.00000 0.00010 0.00010 -3.14149 D5 1.57080 0.02238 0.00000 0.03628 0.03639 1.60719 D6 -2.61799 -0.01195 0.00000 -0.01406 -0.01245 -2.63044 D7 -0.52360 -0.00456 0.00000 -0.00950 -0.01121 -0.53481 D8 -1.57080 0.02218 0.00000 0.03587 0.03598 -1.53482 D9 0.52360 -0.01214 0.00000 -0.01447 -0.01286 0.51074 D10 2.61799 -0.00476 0.00000 -0.00991 -0.01163 2.60637 D11 -1.04720 0.01219 0.00000 0.02830 0.02833 -1.01887 D12 3.14159 0.02734 0.00000 0.05150 0.05131 -3.09028 D13 1.04720 0.04320 0.00000 0.08118 0.08145 1.12865 D14 3.14159 -0.02309 0.00000 -0.03024 -0.02984 3.11175 D15 1.04720 -0.00795 0.00000 -0.00703 -0.00685 1.04034 D16 -1.04720 0.00792 0.00000 0.02265 0.02329 -1.02391 D17 1.04720 0.00503 0.00000 0.01328 0.01284 1.06003 D18 -1.04720 0.02017 0.00000 0.03649 0.03582 -1.01138 D19 3.14159 0.03604 0.00000 0.06617 0.06596 -3.07563 D20 0.52360 -0.00769 0.00000 -0.01499 -0.01601 0.50759 D21 -2.61799 -0.01520 0.00000 -0.03055 -0.03154 -2.64953 D22 2.61799 0.01719 0.00000 0.02865 0.02893 2.64692 D23 -0.52360 0.00968 0.00000 0.01309 0.01340 -0.51020 D24 -1.57080 -0.00321 0.00000 -0.00110 -0.00041 -1.57121 D25 1.57080 -0.01071 0.00000 -0.01667 -0.01594 1.55485 D26 -3.14159 0.00446 0.00000 0.00916 0.00919 -3.13241 D27 0.00000 0.00539 0.00000 0.01097 0.01100 0.01100 D28 0.00000 -0.00304 0.00000 -0.00641 -0.00643 -0.00643 D29 3.14159 -0.00211 0.00000 -0.00459 -0.00462 3.13697 Item Value Threshold Converged? Maximum Force 0.158391 0.000450 NO RMS Force 0.035707 0.000300 NO Maximum Displacement 1.031624 0.001800 NO RMS Displacement 0.326013 0.001200 NO Predicted change in Energy=-8.615879D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.993157 4.476677 1.951576 2 1 0 -4.702178 4.118474 2.650526 3 1 0 -3.334267 5.270636 2.240824 4 6 0 -3.893195 3.959415 0.717849 5 1 0 -3.141363 4.383163 0.083318 6 6 0 -4.741965 2.810845 0.092825 7 1 0 -5.580901 3.250102 -0.415564 8 1 0 -4.092650 2.338637 -0.620961 9 6 0 -5.304450 1.684321 1.013929 10 1 0 -4.480773 1.208678 1.511628 11 1 0 -5.809504 0.972539 0.386832 12 6 0 -6.335746 2.141566 2.058180 13 1 0 -6.955666 2.988793 1.846107 14 6 0 -6.478800 1.482655 3.219286 15 1 0 -7.206084 1.804243 3.936717 16 1 0 -5.864635 0.632346 3.434826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.058088 0.000000 3 H 1.071528 1.834806 0.000000 4 C 1.341505 2.101189 2.085941 0.000000 5 H 2.055404 3.016084 2.340866 1.071188 0.000000 6 C 2.605891 2.872858 3.556134 1.558936 2.243702 7 H 3.103026 3.305622 4.023222 2.153161 2.735700 8 H 3.346500 3.773854 4.166723 2.111663 2.362423 9 C 3.224271 2.994375 4.271832 2.693577 3.581721 10 H 3.333337 3.132574 4.283189 2.922650 3.729804 11 H 4.245766 4.030806 5.295066 3.564161 4.340905 12 C 3.309355 2.632031 4.339737 3.326728 4.373662 13 H 3.316833 2.646031 4.298504 3.404967 4.427256 14 C 4.092636 3.229151 5.019390 4.367709 5.420860 15 H 4.626617 3.644104 5.466526 5.097167 6.166155 16 H 4.525631 3.757595 5.416839 4.726302 5.719917 6 7 8 9 10 6 C 0.000000 7 H 1.074811 0.000000 8 H 1.074282 1.757227 0.000000 9 C 1.560089 2.138117 2.137628 0.000000 10 H 2.155960 3.015255 2.444460 1.073492 0.000000 11 H 2.146031 2.425570 2.414427 1.074693 1.756831 12 C 2.617383 2.813903 3.499731 1.537240 2.147074 13 H 2.829512 2.659590 3.834839 2.262893 3.066885 14 C 3.815160 4.140317 4.601512 2.506665 2.642588 15 H 4.675536 4.865601 5.545402 3.489024 3.696359 16 H 4.144300 4.664617 4.743498 2.698371 2.438427 11 12 13 14 15 11 H 0.000000 12 C 2.106409 0.000000 13 H 2.740156 1.071013 0.000000 14 C 2.954822 1.342682 2.093197 0.000000 15 H 3.904337 2.097660 2.415889 1.071012 0.000000 16 H 3.067416 2.096389 3.044211 1.070832 1.850600 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 -1.590757 1.390730 -0.067973 2 1 0 -0.599538 1.732512 0.074224 3 1 0 -2.368566 2.108555 -0.235043 4 6 0 -1.897385 0.084844 -0.051380 5 1 0 -2.926853 -0.164631 -0.210756 6 6 0 -0.932812 -1.119266 0.172226 7 1 0 -0.920637 -1.350878 1.221715 8 1 0 -1.370548 -1.934508 -0.373529 9 6 0 0.553522 -1.007068 -0.288315 10 1 0 0.568854 -0.805318 -1.342567 11 1 0 1.027427 -1.951579 -0.092665 12 6 0 1.391847 0.052022 0.445610 13 1 0 1.147225 0.305000 1.457159 14 6 0 2.432676 0.646851 -0.159079 15 1 0 3.015647 1.377452 0.363831 16 1 0 2.684435 0.394715 -1.168895 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8299707 2.1987266 1.7198869 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 217.0105485973 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= 9.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\pm3412\downloads\Physical Computational\Gauche6 optimisation\gauche6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994575 0.002178 -0.008150 -0.103682 Ang= 11.94 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=4723157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.679741650 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0025 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 0.005798399 -0.014010030 -0.038271107 2 1 -0.005151647 -0.002244113 0.009006648 3 1 -0.001027193 0.001322779 0.003488233 4 6 -0.013668331 -0.003085136 0.032263339 5 1 0.000099347 -0.001745378 -0.007165106 6 6 0.008390201 0.010105304 0.017191999 7 1 -0.002965927 0.004232554 -0.009151848 8 1 -0.000841296 -0.003408505 -0.009436654 9 6 -0.004796609 0.024851802 0.008283642 10 1 0.002930011 -0.005941935 0.003461816 11 1 0.001132795 -0.006410604 -0.007641689 12 6 0.011259906 -0.023705165 0.025530258 13 1 -0.000819155 0.001936589 -0.003983811 14 6 0.000433832 0.023261175 -0.031661920 15 1 -0.000476554 -0.003832433 0.003181807 16 1 -0.000297778 -0.001326905 0.004904394 ------------------------------------------------------------------- Cartesian Forces: Max 0.038271107 RMS 0.012595644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029434278 RMS 0.007597716 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= -2.81D-02 DEPred=-8.62D-02 R= 3.26D-01 Trust test= 3.26D-01 RLast= 3.36D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00249 0.01220 0.01226 Eigenvalues --- 0.02681 0.02681 0.02681 0.02682 0.03460 Eigenvalues --- 0.03977 0.05308 0.05423 0.09558 0.10181 Eigenvalues --- 0.13021 0.13433 0.15953 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16060 0.21913 0.22044 Eigenvalues --- 0.22146 0.27983 0.28471 0.28519 0.36954 Eigenvalues --- 0.37056 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.52471 Eigenvalues --- 0.53927 0.98878 RFO step: Lambda=-7.95502733D-03 EMin= 2.36785831D-03 Quartic linear search produced a step of -0.20057. Iteration 1 RMS(Cart)= 0.09606426 RMS(Int)= 0.00190261 Iteration 2 RMS(Cart)= 0.00318137 RMS(Int)= 0.00013643 Iteration 3 RMS(Cart)= 0.00000528 RMS(Int)= 0.00013639 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99950 0.01016 0.00451 0.00998 0.01449 2.01399 R2 2.02489 0.00129 -0.00058 0.00417 0.00359 2.02849 R3 2.53508 -0.02943 0.00519 -0.05700 -0.05181 2.48326 R4 2.02425 0.00362 -0.00045 0.00875 0.00830 2.03255 R5 2.94596 -0.02243 -0.00718 -0.04430 -0.05148 2.89448 R6 2.03110 0.00837 -0.00182 0.02220 0.02037 2.05147 R7 2.03010 0.00726 -0.00162 0.01935 0.01773 2.04783 R8 2.94814 -0.00853 -0.00761 -0.00539 -0.01300 2.93514 R9 2.02861 0.00649 -0.00132 0.01697 0.01565 2.04425 R10 2.03088 0.00817 -0.00178 0.02166 0.01988 2.05076 R11 2.90496 -0.00925 0.00105 -0.02766 -0.02662 2.87835 R12 2.02392 0.00279 -0.00038 0.00684 0.00646 2.03038 R13 2.53730 -0.02923 0.00474 -0.05551 -0.05076 2.48654 R14 2.02392 0.00130 -0.00038 0.00371 0.00333 2.02725 R15 2.02358 0.00187 -0.00032 0.00473 0.00441 2.02799 A1 2.07667 -0.00437 0.00355 -0.02712 -0.02357 2.05310 A2 2.12575 0.00139 -0.00629 0.01780 0.01150 2.13725 A3 2.08075 0.00297 0.00274 0.00928 0.01201 2.09276 A4 2.03146 0.00855 0.01262 0.01079 0.02341 2.05487 A5 2.22968 -0.00432 -0.02713 0.04263 0.01549 2.24517 A6 2.02205 -0.00423 0.01451 -0.05342 -0.03891 1.98314 A7 1.88968 0.00464 0.00420 -0.01640 -0.01195 1.87773 A8 1.83502 0.00792 0.01517 0.01451 0.02974 1.86476 A9 2.08472 -0.02024 -0.03492 0.00216 -0.03284 2.05188 A10 1.91467 -0.00595 -0.00081 -0.01500 -0.01527 1.89940 A11 1.86811 0.00851 0.00853 0.00331 0.01194 1.88005 A12 1.86796 0.00508 0.00856 0.00980 0.01816 1.88612 A13 1.89340 0.00435 0.00346 -0.00075 0.00299 1.89639 A14 1.87882 -0.00123 0.00638 -0.01688 -0.01086 1.86796 A15 2.01327 -0.00702 -0.02059 0.01902 -0.00160 2.01167 A16 1.91523 -0.00252 -0.00092 -0.00625 -0.00696 1.90827 A17 1.90880 0.00088 0.00037 -0.01481 -0.01413 1.89467 A18 1.85262 0.00545 0.01164 0.01899 0.03047 1.88309 A19 2.08185 -0.00906 0.00252 -0.04105 -0.03854 2.04332 A20 2.10941 0.01126 -0.00301 0.04591 0.04290 2.15231 A21 2.09182 -0.00220 0.00052 -0.00481 -0.00430 2.08752 A22 2.09933 0.00318 -0.00099 0.01690 0.01591 2.11524 A23 2.09744 0.00307 -0.00061 0.01571 0.01510 2.11254 A24 2.08641 -0.00625 0.00160 -0.03261 -0.03101 2.05540 D1 -3.13505 0.00087 -0.00131 0.01502 0.01368 -3.12137 D2 0.00613 0.00093 -0.00123 0.01790 0.01670 0.02283 D3 0.00052 0.00034 -0.00010 0.00671 0.00658 0.00710 D4 -3.14149 0.00039 -0.00002 0.00959 0.00960 -3.13189 D5 1.60719 0.00144 -0.00730 0.07053 0.06342 1.67061 D6 -2.63044 0.00080 0.00250 0.05284 0.05506 -2.57538 D7 -0.53481 0.00093 0.00225 0.07884 0.08122 -0.45359 D8 -1.53482 0.00149 -0.00722 0.07341 0.06635 -1.46846 D9 0.51074 0.00085 0.00258 0.05572 0.05799 0.56873 D10 2.60637 0.00099 0.00233 0.08172 0.08415 2.69052 D11 -1.01887 -0.00036 -0.00568 -0.07196 -0.07762 -1.09649 D12 -3.09028 0.00094 -0.01029 -0.05475 -0.06502 3.12788 D13 1.12865 -0.00077 -0.01634 -0.07854 -0.09492 1.03373 D14 3.11175 0.00078 0.00599 -0.05406 -0.04807 3.06368 D15 1.04034 0.00208 0.00137 -0.03685 -0.03547 1.00487 D16 -1.02391 0.00038 -0.00467 -0.06064 -0.06537 -1.08928 D17 1.06003 0.00083 -0.00257 -0.04326 -0.04580 1.01423 D18 -1.01138 0.00213 -0.00718 -0.02606 -0.03320 -1.04458 D19 -3.07563 0.00043 -0.01323 -0.04985 -0.06310 -3.13873 D20 0.50759 0.00000 0.00321 0.07668 0.08014 0.58773 D21 -2.64953 -0.00052 0.00633 0.07974 0.08626 -2.56327 D22 2.64692 0.00138 -0.00580 0.07773 0.07195 2.71887 D23 -0.51020 0.00086 -0.00269 0.08079 0.07807 -0.43213 D24 -1.57121 0.00189 0.00008 0.07322 0.07311 -1.49810 D25 1.55485 0.00136 0.00320 0.07628 0.07923 1.63409 D26 -3.13241 0.00141 -0.00184 0.02329 0.02141 -3.11100 D27 0.01100 0.00123 -0.00221 0.01810 0.01585 0.02685 D28 -0.00643 0.00082 0.00129 0.02606 0.02739 0.02096 D29 3.13697 0.00065 0.00093 0.02087 0.02183 -3.12438 Item Value Threshold Converged? Maximum Force 0.029434 0.000450 NO RMS Force 0.007598 0.000300 NO Maximum Displacement 0.312746 0.001800 NO RMS Displacement 0.094760 0.001200 NO Predicted change in Energy=-3.359573D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.058141 4.376512 1.986274 2 1 0 -4.738242 3.952976 2.689066 3 1 0 -3.440850 5.189420 2.318511 4 6 0 -3.947390 3.930405 0.755199 5 1 0 -3.222799 4.401868 0.115227 6 6 0 -4.726526 2.801721 0.073212 7 1 0 -5.551106 3.253637 -0.469329 8 1 0 -4.051802 2.339361 -0.637629 9 6 0 -5.312465 1.683852 0.978475 10 1 0 -4.495238 1.170364 1.467041 11 1 0 -5.835419 0.989947 0.328316 12 6 0 -6.293300 2.157200 2.043326 13 1 0 -6.919367 2.994064 1.794125 14 6 0 -6.408272 1.588223 3.224185 15 1 0 -7.130497 1.932428 3.938855 16 1 0 -5.783921 0.761114 3.503044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065756 0.000000 3 H 1.073429 1.830117 0.000000 4 C 1.314086 2.089449 2.070180 0.000000 5 H 2.049208 3.020383 2.349945 1.075580 0.000000 6 C 2.566419 2.858009 3.520715 1.531694 2.196231 7 H 3.085413 3.335458 3.996559 2.128236 2.661043 8 H 3.321880 3.760565 4.151489 2.117143 2.346907 9 C 3.136783 2.899100 4.193763 2.638235 3.535465 10 H 3.277200 3.048824 4.241408 2.902530 3.726811 11 H 4.168496 3.944170 5.227849 3.520394 4.302603 12 C 3.150323 2.461707 4.172117 3.210424 4.264279 13 H 3.183504 2.545140 4.146643 3.284623 4.297118 14 C 3.850986 2.944047 4.753363 4.199720 5.265876 15 H 4.384688 3.371568 5.181410 4.925419 5.999031 16 H 4.283691 3.456007 5.148105 4.579072 5.593901 6 7 8 9 10 6 C 0.000000 7 H 1.085592 0.000000 8 H 1.083663 1.764125 0.000000 9 C 1.553208 2.148793 2.151918 0.000000 10 H 2.158143 3.033877 2.448024 1.081771 0.000000 11 H 2.139450 2.416891 2.436237 1.085215 1.767860 12 C 2.598372 2.840152 3.499288 1.523156 2.130488 13 H 2.794116 2.657582 3.816410 2.228020 3.051109 14 C 3.772198 4.141302 4.585931 2.500630 2.630943 15 H 4.634430 4.865404 5.530656 3.482942 3.692587 16 H 4.128668 4.695382 4.757758 2.728949 2.444074 11 12 13 14 15 11 H 0.000000 12 C 2.124475 0.000000 13 H 2.709248 1.074431 0.000000 14 C 3.012002 1.315819 2.069463 0.000000 15 H 3.949872 2.084335 2.402398 1.072772 0.000000 16 H 3.183381 2.083098 3.032442 1.073166 1.837165 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 -1.417075 1.419198 -0.069888 2 1 0 -0.389724 1.688341 0.019269 3 1 0 -2.129714 2.211217 -0.200652 4 6 0 -1.824072 0.170107 -0.039117 5 1 0 -2.877017 -0.016270 -0.155058 6 6 0 -0.992245 -1.102523 0.146800 7 1 0 -1.026227 -1.365723 1.199454 8 1 0 -1.480481 -1.883062 -0.424784 9 6 0 0.500256 -1.054441 -0.280499 10 1 0 0.549548 -0.871067 -1.345474 11 1 0 0.924403 -2.029542 -0.063776 12 6 0 1.346735 -0.007204 0.431380 13 1 0 1.100762 0.206947 1.455117 14 6 0 2.349941 0.622616 -0.141583 15 1 0 2.941466 1.334565 0.400696 16 1 0 2.605734 0.438081 -1.167352 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7288468 2.3824084 1.8148902 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 220.1130040913 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= 9.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\pm3412\downloads\Physical Computational\Gauche6 optimisation\gauche6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999807 -0.004860 0.001579 0.018949 Ang= -2.25 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=4723343. 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) = -231.684739470 A.U. after 12 cycles NFock= 12 Conv=0.20D-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 0.001678558 -0.000617126 -0.000689414 2 1 -0.000874437 -0.000046696 0.003390987 3 1 -0.000844445 0.000288185 0.001972935 4 6 0.000215054 -0.007286911 -0.004171431 5 1 -0.000745651 0.000866679 -0.002458105 6 6 -0.001317717 0.006391236 0.010770015 7 1 0.001204903 -0.000190384 -0.005079075 8 1 -0.003338596 -0.000766076 -0.003012175 9 6 0.001769768 0.009317387 0.004452438 10 1 0.000007617 -0.003734383 -0.000889487 11 1 0.001786722 -0.002385849 -0.000288283 12 6 0.003479547 -0.001140772 -0.004197911 13 1 -0.001642870 -0.000108025 -0.002655529 14 6 -0.001321783 0.001716687 -0.001539574 15 1 0.000473989 -0.001578861 0.001698226 16 1 -0.000530658 -0.000725090 0.002696384 ------------------------------------------------------------------- Cartesian Forces: Max 0.010770015 RMS 0.003228145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006168672 RMS 0.002048043 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= -5.00D-03 DEPred=-3.36D-03 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 3.53D-01 DXNew= 5.0454D-01 1.0591D+00 Trust test= 1.49D+00 RLast= 3.53D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00237 0.00249 0.01247 0.01255 Eigenvalues --- 0.02681 0.02681 0.02682 0.02710 0.03580 Eigenvalues --- 0.03965 0.05306 0.05429 0.09545 0.09958 Eigenvalues --- 0.13129 0.13300 0.15073 0.16000 0.16000 Eigenvalues --- 0.16000 0.16056 0.16106 0.21354 0.22036 Eigenvalues --- 0.22441 0.27725 0.28336 0.28562 0.36705 Eigenvalues --- 0.37023 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37455 0.53911 Eigenvalues --- 0.56034 0.82767 RFO step: Lambda=-6.00210505D-03 EMin= 2.26057949D-03 Quartic linear search produced a step of 0.09293. Iteration 1 RMS(Cart)= 0.19657687 RMS(Int)= 0.01582157 Iteration 2 RMS(Cart)= 0.02853975 RMS(Int)= 0.00023779 Iteration 3 RMS(Cart)= 0.00037050 RMS(Int)= 0.00015925 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00015925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01399 0.00281 0.00135 0.01326 0.01461 2.02859 R2 2.02849 0.00034 0.00033 0.00019 0.00052 2.02901 R3 2.48326 0.00426 -0.00482 0.01620 0.01138 2.49465 R4 2.03255 0.00134 0.00077 0.00310 0.00388 2.03643 R5 2.89448 -0.00617 -0.00478 -0.03058 -0.03537 2.85912 R6 2.05147 0.00154 0.00189 0.00169 0.00358 2.05505 R7 2.04783 0.00022 0.00165 -0.00182 -0.00017 2.04765 R8 2.93514 -0.00292 -0.00121 -0.01999 -0.02120 2.91394 R9 2.04425 0.00138 0.00145 0.00194 0.00340 2.04765 R10 2.05076 0.00084 0.00185 -0.00029 0.00155 2.05231 R11 2.87835 -0.00366 -0.00247 -0.01173 -0.01420 2.86415 R12 2.03038 0.00149 0.00060 0.00367 0.00427 2.03465 R13 2.48654 0.00294 -0.00472 0.01298 0.00826 2.49480 R14 2.02725 0.00031 0.00031 0.00033 0.00063 2.02788 R15 2.02799 0.00095 0.00041 0.00225 0.00266 2.03065 A1 2.05310 -0.00281 -0.00219 -0.01330 -0.01550 2.03761 A2 2.13725 0.00130 0.00107 0.00024 0.00131 2.13856 A3 2.09276 0.00151 0.00112 0.01303 0.01415 2.10690 A4 2.05487 0.00201 0.00218 0.02733 0.02950 2.08436 A5 2.24517 -0.00097 0.00144 -0.03898 -0.03755 2.20763 A6 1.98314 -0.00104 -0.00362 0.01164 0.00802 1.99116 A7 1.87773 0.00230 -0.00111 0.03855 0.03787 1.91560 A8 1.86476 0.00111 0.00276 0.01714 0.01958 1.88435 A9 2.05188 -0.00290 -0.00305 -0.04865 -0.05144 2.00044 A10 1.89940 -0.00298 -0.00142 -0.04424 -0.04577 1.85363 A11 1.88005 0.00183 0.00111 0.03392 0.03553 1.91557 A12 1.88612 0.00042 0.00169 0.00026 0.00198 1.88810 A13 1.89639 0.00143 0.00028 0.02808 0.02856 1.92494 A14 1.86796 0.00094 -0.00101 -0.00046 -0.00176 1.86620 A15 2.01167 -0.00282 -0.00015 -0.03349 -0.03372 1.97794 A16 1.90827 -0.00225 -0.00065 -0.03183 -0.03236 1.87592 A17 1.89467 0.00283 -0.00131 0.03953 0.03841 1.93308 A18 1.88309 -0.00028 0.00283 -0.00442 -0.00191 1.88117 A19 2.04332 -0.00360 -0.00358 -0.01621 -0.02009 2.02322 A20 2.15231 0.00375 0.00399 0.01304 0.01671 2.16902 A21 2.08752 -0.00016 -0.00040 0.00278 0.00206 2.08958 A22 2.11524 0.00136 0.00148 0.00724 0.00872 2.12396 A23 2.11254 0.00203 0.00140 0.01212 0.01352 2.12606 A24 2.05540 -0.00339 -0.00288 -0.01935 -0.02223 2.03317 D1 -3.12137 0.00029 0.00127 0.00528 0.00652 -3.11484 D2 0.02283 0.00039 0.00155 0.01118 0.01276 0.03559 D3 0.00710 0.00013 0.00061 0.00240 0.00298 0.01008 D4 -3.13189 0.00023 0.00089 0.00830 0.00922 -3.12267 D5 1.67061 0.00252 0.00589 0.16375 0.16948 1.84010 D6 -2.57538 0.00077 0.00512 0.14028 0.14557 -2.42981 D7 -0.45359 0.00024 0.00755 0.12142 0.12900 -0.32459 D8 -1.46846 0.00262 0.00617 0.16943 0.17540 -1.29306 D9 0.56873 0.00086 0.00539 0.14596 0.15149 0.72022 D10 2.69052 0.00034 0.00782 0.12710 0.13492 2.82544 D11 -1.09649 0.00095 -0.00721 0.17913 0.17174 -0.92475 D12 3.12788 0.00234 -0.00604 0.20215 0.19602 -2.95929 D13 1.03373 0.00379 -0.00882 0.22906 0.21997 1.25370 D14 3.06368 -0.00156 -0.00447 0.13444 0.13005 -3.08945 D15 1.00487 -0.00017 -0.00330 0.15747 0.15433 1.15920 D16 -1.08928 0.00127 -0.00607 0.18438 0.17828 -0.91100 D17 1.01423 0.00075 -0.00426 0.16831 0.16417 1.17840 D18 -1.04458 0.00214 -0.00309 0.19133 0.18844 -0.85614 D19 -3.13873 0.00359 -0.00586 0.21824 0.21240 -2.92633 D20 0.58773 0.00009 0.00745 0.06774 0.07519 0.66292 D21 -2.56327 -0.00080 0.00802 0.01995 0.02819 -2.53509 D22 2.71887 0.00218 0.00669 0.11154 0.11810 2.83697 D23 -0.43213 0.00129 0.00726 0.06374 0.07109 -0.36104 D24 -1.49810 0.00090 0.00679 0.09290 0.09949 -1.39861 D25 1.63409 0.00001 0.00736 0.04511 0.05248 1.68657 D26 -3.11100 0.00051 0.00199 0.02383 0.02597 -3.08503 D27 0.02685 0.00063 0.00147 0.02770 0.02933 0.05618 D28 0.02096 -0.00042 0.00255 -0.02522 -0.02283 -0.00187 D29 -3.12438 -0.00030 0.00203 -0.02134 -0.01946 3.13934 Item Value Threshold Converged? Maximum Force 0.006169 0.000450 NO RMS Force 0.002048 0.000300 NO Maximum Displacement 0.633116 0.001800 NO RMS Displacement 0.200420 0.001200 NO Predicted change in Energy=-4.515343D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.934354 4.205632 2.029773 2 1 0 -4.460480 3.617946 2.757913 3 1 0 -3.343642 5.021136 2.402405 4 6 0 -3.983059 3.943928 0.736781 5 1 0 -3.415106 4.551829 0.051816 6 6 0 -4.785961 2.848432 0.070193 7 1 0 -5.649732 3.278845 -0.431075 8 1 0 -4.172055 2.410317 -0.707817 9 6 0 -5.241554 1.719435 1.016516 10 1 0 -4.393652 1.319456 1.559836 11 1 0 -5.634180 0.922473 0.391879 12 6 0 -6.339875 2.143106 1.971169 13 1 0 -7.084526 2.807421 1.566890 14 6 0 -6.458490 1.703320 3.210292 15 1 0 -7.282261 1.991905 3.834535 16 1 0 -5.736406 1.037911 3.646791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073485 0.000000 3 H 1.073705 1.828293 0.000000 4 C 1.320110 2.102183 2.084115 0.000000 5 H 2.074075 3.047606 2.398046 1.077632 0.000000 6 C 2.531241 2.814592 3.498592 1.512979 2.186583 7 H 3.139623 3.420374 4.047498 2.141033 2.616721 8 H 3.282386 3.681418 4.144409 2.115312 2.395013 9 C 2.986074 2.692004 4.052653 2.571077 3.505570 10 H 2.960035 2.592858 3.938894 2.780983 3.698637 11 H 4.043667 3.773760 5.107624 3.460398 4.267571 12 C 3.169224 2.515203 4.176893 3.212672 4.247368 13 H 3.477476 2.993511 4.426380 3.405853 4.336249 14 C 3.745191 2.804013 4.621998 4.155279 5.229929 15 H 4.400708 3.430098 5.171069 4.928612 5.984736 16 H 3.987053 3.012420 4.810395 4.470719 5.537138 6 7 8 9 10 6 C 0.000000 7 H 1.087486 0.000000 8 H 1.083571 1.736220 0.000000 9 C 1.541988 2.166539 2.143472 0.000000 10 H 2.170418 3.062789 2.526130 1.083568 0.000000 11 H 2.128914 2.495994 2.358139 1.086037 1.749466 12 C 2.554573 2.745355 3.456561 1.515641 2.152994 13 H 2.743207 2.504544 3.716783 2.209790 3.074882 14 C 3.737493 4.049188 4.591210 2.508753 2.671126 15 H 4.597328 4.745186 5.520997 3.489979 3.737715 16 H 4.119877 4.653847 4.826314 2.761829 2.497526 11 12 13 14 15 11 H 0.000000 12 C 2.117099 0.000000 13 H 2.652769 1.076690 0.000000 14 C 3.038529 1.320192 2.076471 0.000000 15 H 3.963804 2.093582 2.417928 1.073108 0.000000 16 H 3.258563 2.096030 3.045420 1.074573 1.826204 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 -1.337033 1.420437 -0.096404 2 1 0 -0.291846 1.619263 -0.239311 3 1 0 -1.996843 2.267303 -0.114072 4 6 0 -1.810498 0.200222 0.075633 5 1 0 -2.872235 0.055545 0.189971 6 6 0 -1.002333 -1.076960 0.144769 7 1 0 -0.951877 -1.424773 1.173898 8 1 0 -1.537080 -1.841109 -0.406817 9 6 0 0.420694 -0.969018 -0.439244 10 1 0 0.384160 -0.573177 -1.447259 11 1 0 0.815195 -1.979076 -0.499478 12 6 0 1.363483 -0.154533 0.423849 13 1 0 1.251887 -0.276873 1.487729 14 6 0 2.321541 0.621038 -0.048932 15 1 0 2.998960 1.140368 0.601422 16 1 0 2.464555 0.765421 -1.104112 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8038540 2.4289959 1.8746270 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 221.4994693202 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= 9.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\pm3412\downloads\Physical Computational\Gauche6 optimisation\gauche6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999127 -0.039383 -0.007523 0.011725 Ang= -4.79 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=4723379. 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) = -231.687794027 A.U. after 13 cycles NFock= 13 Conv=0.45D-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 0.003041035 -0.002581241 -0.003489536 2 1 0.000438219 0.003247486 -0.002087578 3 1 0.000398297 -0.000260566 0.000358509 4 6 -0.001457454 0.003379241 0.002394478 5 1 -0.001348047 0.001823264 0.001319843 6 6 0.005136827 -0.002283428 0.003757996 7 1 -0.000376122 0.000575073 0.000885846 8 1 0.000969190 -0.000772368 -0.001758606 9 6 -0.005592736 0.002128795 -0.002262813 10 1 -0.000077087 0.000909366 0.000212808 11 1 -0.000723435 -0.001953117 0.000264826 12 6 -0.000374788 -0.006607129 0.004155952 13 1 0.000498938 0.000024914 -0.000313102 14 6 -0.000649005 0.002428348 -0.003943111 15 1 0.000169997 0.000231206 0.000428644 16 1 -0.000053830 -0.000289843 0.000075844 ------------------------------------------------------------------- Cartesian Forces: Max 0.006607129 RMS 0.002287487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011471156 RMS 0.002390244 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= -3.05D-03 DEPred=-4.52D-03 R= 6.76D-01 TightC=F SS= 1.41D+00 RLast= 7.03D-01 DXNew= 8.4853D-01 2.1099D+00 Trust test= 6.76D-01 RLast= 7.03D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00215 0.00237 0.00438 0.01269 0.01327 Eigenvalues --- 0.02679 0.02681 0.02690 0.02742 0.03731 Eigenvalues --- 0.04593 0.05095 0.05339 0.09307 0.09589 Eigenvalues --- 0.12803 0.13058 0.14514 0.15990 0.16000 Eigenvalues --- 0.16005 0.16043 0.16299 0.20819 0.22067 Eigenvalues --- 0.22654 0.27651 0.28360 0.28598 0.36711 Eigenvalues --- 0.37070 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37319 0.37434 0.53923 Eigenvalues --- 0.56983 0.89515 RFO step: Lambda=-1.93235069D-03 EMin= 2.15170749D-03 Quartic linear search produced a step of -0.01406. Iteration 1 RMS(Cart)= 0.10373460 RMS(Int)= 0.00642085 Iteration 2 RMS(Cart)= 0.01041338 RMS(Int)= 0.00011204 Iteration 3 RMS(Cart)= 0.00007796 RMS(Int)= 0.00010099 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02859 -0.00341 -0.00021 -0.00435 -0.00455 2.02404 R2 2.02901 0.00015 -0.00001 0.00022 0.00021 2.02922 R3 2.49465 -0.00489 -0.00016 -0.00535 -0.00551 2.48913 R4 2.03643 -0.00052 -0.00005 -0.00086 -0.00091 2.03551 R5 2.85912 0.00397 0.00050 0.00379 0.00429 2.86340 R6 2.05505 0.00012 -0.00005 0.00019 0.00014 2.05519 R7 2.04765 0.00212 0.00000 0.00464 0.00464 2.05229 R8 2.91394 0.00345 0.00030 0.00420 0.00450 2.91844 R9 2.04765 -0.00029 -0.00005 -0.00066 -0.00071 2.04693 R10 2.05231 0.00154 -0.00002 0.00341 0.00339 2.05570 R11 2.86415 -0.00063 0.00020 -0.00367 -0.00347 2.86068 R12 2.03465 -0.00021 -0.00006 -0.00004 -0.00010 2.03455 R13 2.49480 -0.00397 -0.00012 -0.00437 -0.00449 2.49031 R14 2.02788 0.00018 -0.00001 0.00040 0.00039 2.02827 R15 2.03065 0.00017 -0.00004 0.00070 0.00066 2.03131 A1 2.03761 -0.00054 0.00022 -0.00259 -0.00257 2.03504 A2 2.13856 0.00054 -0.00002 -0.00135 -0.00158 2.13699 A3 2.10690 0.00002 -0.00020 0.00446 0.00406 2.11096 A4 2.08436 -0.00426 -0.00041 -0.00822 -0.00867 2.07570 A5 2.20763 0.00538 0.00053 0.00093 0.00143 2.20906 A6 1.99116 -0.00112 -0.00011 0.00739 0.00725 1.99842 A7 1.91560 -0.00340 -0.00053 -0.01737 -0.01779 1.89781 A8 1.88435 -0.00389 -0.00028 0.00812 0.00746 1.89180 A9 2.00044 0.01147 0.00072 0.01991 0.02044 2.02088 A10 1.85363 0.00165 0.00064 -0.00254 -0.00179 1.85183 A11 1.91557 -0.00438 -0.00050 -0.01975 -0.02014 1.89543 A12 1.88810 -0.00205 -0.00003 0.01112 0.01077 1.89887 A13 1.92494 -0.00204 -0.00040 -0.00913 -0.00953 1.91541 A14 1.86620 0.00019 0.00002 0.01607 0.01608 1.88228 A15 1.97794 0.00465 0.00047 0.00209 0.00251 1.98046 A16 1.87592 0.00055 0.00045 -0.00283 -0.00234 1.87358 A17 1.93308 -0.00091 -0.00054 -0.00531 -0.00589 1.92719 A18 1.88117 -0.00260 0.00003 -0.00009 -0.00015 1.88102 A19 2.02322 -0.00170 0.00028 -0.00867 -0.00860 2.01462 A20 2.16902 0.00240 -0.00023 0.01125 0.01081 2.17983 A21 2.08958 -0.00068 -0.00003 -0.00075 -0.00098 2.08860 A22 2.12396 0.00028 -0.00012 0.00217 0.00205 2.12600 A23 2.12606 -0.00004 -0.00019 0.00132 0.00113 2.12719 A24 2.03317 -0.00024 0.00031 -0.00350 -0.00318 2.02998 D1 -3.11484 -0.00139 -0.00009 -0.04420 -0.04433 3.12401 D2 0.03559 -0.00167 -0.00018 -0.05930 -0.05944 -0.02385 D3 0.01008 -0.00030 -0.00004 -0.00557 -0.00565 0.00443 D4 -3.12267 -0.00058 -0.00013 -0.02066 -0.02076 3.13976 D5 1.84010 0.00159 -0.00238 0.19118 0.18882 2.02892 D6 -2.42981 -0.00040 -0.00205 0.18345 0.18135 -2.24846 D7 -0.32459 0.00159 -0.00181 0.21642 0.21471 -0.10988 D8 -1.29306 0.00134 -0.00247 0.17684 0.17435 -1.11871 D9 0.72022 -0.00065 -0.00213 0.16912 0.16689 0.88710 D10 2.82544 0.00134 -0.00190 0.20209 0.20025 3.02569 D11 -0.92475 0.00014 -0.00241 0.01572 0.01319 -0.91156 D12 -2.95929 0.00045 -0.00276 0.01478 0.01197 -2.94732 D13 1.25370 0.00083 -0.00309 0.00312 -0.00008 1.25362 D14 -3.08945 -0.00037 -0.00183 0.03969 0.03784 -3.05161 D15 1.15920 -0.00006 -0.00217 0.03876 0.03662 1.19582 D16 -0.91100 0.00032 -0.00251 0.02709 0.02457 -0.88643 D17 1.17840 0.00115 -0.00231 0.04711 0.04488 1.22328 D18 -0.85614 0.00146 -0.00265 0.04618 0.04366 -0.81247 D19 -2.92633 0.00183 -0.00299 0.03452 0.03161 -2.89472 D20 0.66292 0.00019 -0.00106 0.03122 0.03018 0.69310 D21 -2.53509 0.00058 -0.00040 0.06896 0.06852 -2.46656 D22 2.83697 0.00030 -0.00166 0.01653 0.01490 2.85187 D23 -0.36104 0.00068 -0.00100 0.05427 0.05324 -0.30780 D24 -1.39861 -0.00109 -0.00140 0.01010 0.00874 -1.38987 D25 1.68657 -0.00071 -0.00074 0.04784 0.04708 1.73365 D26 -3.08503 -0.00054 -0.00037 -0.03105 -0.03146 -3.11649 D27 0.05618 -0.00038 -0.00041 -0.02702 -0.02748 0.02870 D28 -0.00187 -0.00017 0.00032 0.00781 0.00818 0.00631 D29 3.13934 -0.00001 0.00027 0.01185 0.01217 -3.13167 Item Value Threshold Converged? Maximum Force 0.011471 0.000450 NO RMS Force 0.002390 0.000300 NO Maximum Displacement 0.448738 0.001800 NO RMS Displacement 0.106260 0.001200 NO Predicted change in Energy=-1.207635D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.829276 4.149895 2.034308 2 1 0 -4.223017 3.475468 2.767328 3 1 0 -3.275733 4.992393 2.404267 4 6 0 -4.025464 3.982619 0.742594 5 1 0 -3.617083 4.704890 0.055719 6 6 0 -4.780816 2.846160 0.083900 7 1 0 -5.653438 3.253353 -0.421578 8 1 0 -4.152464 2.422535 -0.694027 9 6 0 -5.241389 1.711253 1.024610 10 1 0 -4.399975 1.352974 1.605095 11 1 0 -5.584564 0.884494 0.406490 12 6 0 -6.381285 2.109995 1.937433 13 1 0 -7.139573 2.727717 1.487355 14 6 0 -6.502942 1.741352 3.196776 15 1 0 -7.345294 2.035281 3.793477 16 1 0 -5.763020 1.132714 3.684151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071076 0.000000 3 H 1.073817 1.824890 0.000000 4 C 1.317192 2.096611 2.083961 0.000000 5 H 2.065879 3.038332 2.390576 1.077148 0.000000 6 C 2.531648 2.812108 3.500813 1.515247 2.193159 7 H 3.187903 3.502079 4.082051 2.130123 2.545882 8 H 3.245309 3.618649 4.119739 2.124587 2.461279 9 C 2.993414 2.680783 4.066096 2.591739 3.541043 10 H 2.886640 2.426331 3.892039 2.792705 3.774762 11 H 4.048909 3.760386 5.118265 3.484557 4.311548 12 C 3.268536 2.685398 4.262699 3.237940 4.232628 13 H 3.644148 3.271660 4.571515 3.439059 4.285643 14 C 3.781653 2.896488 4.648894 4.145381 5.193937 15 H 4.464151 3.588277 5.218787 4.911342 5.915843 16 H 3.945216 2.949689 4.766741 4.449024 5.525487 6 7 8 9 10 6 C 0.000000 7 H 1.087559 0.000000 8 H 1.086027 1.737069 0.000000 9 C 1.544369 2.153908 2.155317 0.000000 10 H 2.165335 3.047952 2.547780 1.083191 0.000000 11 H 2.144343 2.510365 2.372260 1.087829 1.749107 12 C 2.557151 2.720655 3.462644 1.513804 2.146885 13 H 2.747262 2.475665 3.711385 2.202371 3.067438 14 C 3.725093 4.012517 4.596423 2.512116 2.665850 15 H 4.582034 4.702421 5.521034 3.492569 3.732220 16 H 4.106389 4.622351 4.840038 2.771275 2.495773 11 12 13 14 15 11 H 0.000000 12 C 2.116696 0.000000 13 H 2.642686 1.076639 0.000000 14 C 3.059954 1.317817 2.073725 0.000000 15 H 3.986999 2.092796 2.416607 1.073314 0.000000 16 H 3.291887 2.094840 3.043821 1.074923 1.824875 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 -1.403386 1.394734 -0.139392 2 1 0 -0.398923 1.608069 -0.443934 3 1 0 -2.073136 2.231330 -0.071404 4 6 0 -1.806539 0.177883 0.163488 5 1 0 -2.825808 0.030084 0.478916 6 6 0 -0.975088 -1.087795 0.111313 7 1 0 -0.884907 -1.488290 1.118416 8 1 0 -1.520114 -1.832461 -0.461289 9 6 0 0.440452 -0.937543 -0.487642 10 1 0 0.378915 -0.455509 -1.455712 11 1 0 0.842595 -1.935630 -0.647245 12 6 0 1.400532 -0.191206 0.413930 13 1 0 1.321042 -0.418801 1.463231 14 6 0 2.306009 0.672446 0.000578 15 1 0 2.978033 1.157549 0.682533 16 1 0 2.410420 0.932542 -1.037163 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7615817 2.3977342 1.8653539 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 221.0302379438 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\pm3412\downloads\Physical Computational\Gauche6 optimisation\gauche6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999839 -0.014769 -0.003030 -0.009689 Ang= -2.05 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=4723336. 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) = -231.688954105 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125312 0.000174834 -0.001437933 2 1 0.000525298 0.000723705 -0.000069443 3 1 0.000132005 -0.000293023 0.000169765 4 6 -0.000113038 -0.000913785 0.001329650 5 1 -0.000679783 -0.000106487 -0.000221635 6 6 -0.001103361 0.000296541 0.001189930 7 1 -0.000032544 0.000634350 -0.000812250 8 1 0.000817137 -0.000241428 0.000193444 9 6 -0.000877368 0.000009609 -0.000236387 10 1 0.000031465 -0.000823723 0.000450007 11 1 0.000654800 0.000364602 -0.000668296 12 6 0.001190400 0.000528420 0.002085798 13 1 -0.000443851 -0.000597241 -0.000220172 14 6 -0.000111423 0.000610984 -0.001568043 15 1 -0.000084684 -0.000151708 -0.000143756 16 1 -0.000030363 -0.000215649 -0.000040677 ------------------------------------------------------------------- Cartesian Forces: Max 0.002085798 RMS 0.000692914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002803634 RMS 0.000722165 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= -1.16D-03 DEPred=-1.21D-03 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 4.93D-01 DXNew= 1.4270D+00 1.4780D+00 Trust test= 9.61D-01 RLast= 4.93D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00203 0.00239 0.00513 0.01258 0.01374 Eigenvalues --- 0.02652 0.02682 0.02694 0.02738 0.03705 Eigenvalues --- 0.04640 0.05140 0.05307 0.09385 0.09780 Eigenvalues --- 0.12963 0.13313 0.14596 0.15991 0.15999 Eigenvalues --- 0.16014 0.16045 0.16590 0.20632 0.22137 Eigenvalues --- 0.22786 0.27849 0.28475 0.28772 0.36711 Eigenvalues --- 0.37030 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37419 0.37471 0.53916 Eigenvalues --- 0.54886 0.80408 RFO step: Lambda=-3.92242784D-04 EMin= 2.02588715D-03 Quartic linear search produced a step of 0.17974. Iteration 1 RMS(Cart)= 0.06049504 RMS(Int)= 0.00239032 Iteration 2 RMS(Cart)= 0.00377681 RMS(Int)= 0.00004885 Iteration 3 RMS(Cart)= 0.00000735 RMS(Int)= 0.00004868 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02404 -0.00070 -0.00082 -0.00113 -0.00195 2.02209 R2 2.02922 -0.00010 0.00004 -0.00018 -0.00014 2.02908 R3 2.48913 -0.00112 -0.00099 -0.00164 -0.00263 2.48650 R4 2.03551 -0.00019 -0.00016 -0.00005 -0.00022 2.03530 R5 2.86340 -0.00042 0.00077 -0.00490 -0.00413 2.85928 R6 2.05519 0.00064 0.00002 0.00261 0.00264 2.05783 R7 2.05229 0.00043 0.00083 0.00139 0.00222 2.05451 R8 2.91844 -0.00010 0.00081 -0.00207 -0.00126 2.91717 R9 2.04693 0.00054 -0.00013 0.00223 0.00210 2.04904 R10 2.05570 -0.00010 0.00061 -0.00001 0.00060 2.05630 R11 2.86068 -0.00028 -0.00062 -0.00281 -0.00343 2.85725 R12 2.03455 0.00006 -0.00002 0.00076 0.00074 2.03529 R13 2.49031 -0.00172 -0.00081 -0.00325 -0.00406 2.48625 R14 2.02827 -0.00006 0.00007 -0.00005 0.00002 2.02829 R15 2.03131 0.00008 0.00012 0.00061 0.00073 2.03204 A1 2.03504 -0.00054 -0.00046 -0.00551 -0.00602 2.02902 A2 2.13699 0.00060 -0.00028 0.00444 0.00411 2.14110 A3 2.11096 -0.00006 0.00073 0.00128 0.00197 2.11293 A4 2.07570 -0.00085 -0.00156 -0.00090 -0.00247 2.07323 A5 2.20906 0.00269 0.00026 0.01132 0.01157 2.22062 A6 1.99842 -0.00183 0.00130 -0.01044 -0.00915 1.98927 A7 1.89781 -0.00099 -0.00320 -0.00047 -0.00373 1.89408 A8 1.89180 -0.00129 0.00134 -0.00979 -0.00851 1.88330 A9 2.02088 0.00280 0.00367 0.01029 0.01391 2.03479 A10 1.85183 0.00038 -0.00032 -0.00176 -0.00209 1.84975 A11 1.89543 -0.00025 -0.00362 0.00735 0.00372 1.89915 A12 1.89887 -0.00084 0.00194 -0.00660 -0.00468 1.89419 A13 1.91541 0.00069 -0.00171 0.00889 0.00718 1.92259 A14 1.88228 -0.00105 0.00289 -0.01057 -0.00767 1.87461 A15 1.98046 0.00025 0.00045 -0.00127 -0.00084 1.97962 A16 1.87358 -0.00010 -0.00042 -0.00467 -0.00507 1.86851 A17 1.92719 -0.00039 -0.00106 0.00150 0.00043 1.92762 A18 1.88102 0.00055 -0.00003 0.00545 0.00540 1.88642 A19 2.01462 -0.00016 -0.00155 -0.00315 -0.00491 2.00972 A20 2.17983 0.00037 0.00194 0.00367 0.00539 2.18522 A21 2.08860 -0.00021 -0.00018 -0.00117 -0.00156 2.08704 A22 2.12600 -0.00008 0.00037 0.00039 0.00073 2.12673 A23 2.12719 0.00002 0.00020 0.00169 0.00187 2.12906 A24 2.02998 0.00006 -0.00057 -0.00204 -0.00264 2.02734 D1 3.12401 0.00008 -0.00797 0.00456 -0.00341 3.12060 D2 -0.02385 0.00001 -0.01068 0.00022 -0.01046 -0.03431 D3 0.00443 -0.00019 -0.00101 -0.00655 -0.00757 -0.00313 D4 3.13976 -0.00026 -0.00373 -0.01089 -0.01462 3.12514 D5 2.02892 0.00089 0.03394 0.11000 0.14392 2.17284 D6 -2.24846 0.00014 0.03260 0.10250 0.13511 -2.11335 D7 -0.10988 0.00000 0.03859 0.09337 0.13197 0.02210 D8 -1.11871 0.00082 0.03134 0.10586 0.13717 -0.98153 D9 0.88710 0.00007 0.03000 0.09836 0.12836 1.01547 D10 3.02569 -0.00007 0.03599 0.08923 0.12523 -3.13227 D11 -0.91156 0.00018 0.00237 -0.04392 -0.04156 -0.95312 D12 -2.94732 0.00052 0.00215 -0.03720 -0.03503 -2.98235 D13 1.25362 0.00039 -0.00001 -0.03606 -0.03607 1.21754 D14 -3.05161 -0.00031 0.00680 -0.05639 -0.04962 -3.10123 D15 1.19582 0.00003 0.00658 -0.04967 -0.04310 1.15272 D16 -0.88643 -0.00011 0.00442 -0.04853 -0.04414 -0.93057 D17 1.22328 -0.00018 0.00807 -0.05472 -0.04665 1.17664 D18 -0.81247 0.00016 0.00785 -0.04801 -0.04013 -0.85260 D19 -2.89472 0.00002 0.00568 -0.04686 -0.04117 -2.93589 D20 0.69310 -0.00024 0.00542 0.03860 0.04402 0.73712 D21 -2.46656 -0.00075 0.01232 -0.00359 0.00873 -2.45784 D22 2.85187 0.00056 0.00268 0.05052 0.05319 2.90505 D23 -0.30780 0.00005 0.00957 0.00832 0.01789 -0.28991 D24 -1.38987 0.00054 0.00157 0.04890 0.05047 -1.33940 D25 1.73365 0.00003 0.00846 0.00670 0.01518 1.74883 D26 -3.11649 0.00044 -0.00565 0.02923 0.02358 -3.09291 D27 0.02870 0.00009 -0.00494 0.01399 0.00905 0.03776 D28 0.00631 -0.00009 0.00147 -0.01464 -0.01318 -0.00687 D29 -3.13167 -0.00044 0.00219 -0.02989 -0.02771 3.12380 Item Value Threshold Converged? Maximum Force 0.002804 0.000450 NO RMS Force 0.000722 0.000300 NO Maximum Displacement 0.305153 0.001800 NO RMS Displacement 0.060894 0.001200 NO Predicted change in Energy=-2.616079D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.772258 4.143303 2.029480 2 1 0 -4.061538 3.425757 2.768693 3 1 0 -3.243236 5.006597 2.386944 4 6 0 -4.057307 4.002248 0.752695 5 1 0 -3.752496 4.773057 0.064987 6 6 0 -4.774026 2.841938 0.097445 7 1 0 -5.632238 3.229701 -0.449305 8 1 0 -4.109033 2.417903 -0.650877 9 6 0 -5.249283 1.707705 1.030537 10 1 0 -4.417503 1.332544 1.616294 11 1 0 -5.590662 0.889094 0.400144 12 6 0 -6.391930 2.112025 1.934415 13 1 0 -7.161091 2.701268 1.464118 14 6 0 -6.527177 1.752849 3.192860 15 1 0 -7.384314 2.035701 3.773665 16 1 0 -5.791243 1.151404 3.695802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070043 0.000000 3 H 1.073741 1.820551 0.000000 4 C 1.315800 2.096809 2.083793 0.000000 5 H 2.063059 3.036569 2.388592 1.077032 0.000000 6 C 2.535715 2.825606 3.502980 1.513063 2.184903 7 H 3.230878 3.586231 4.112055 2.126509 2.485936 8 H 3.205423 3.565316 4.084029 2.117272 2.487233 9 C 3.018548 2.717283 4.092279 2.600564 3.545285 10 H 2.913319 2.415838 3.933378 2.828933 3.832221 11 H 4.068318 3.792480 5.139223 3.488152 4.310030 12 C 3.316294 2.802256 4.300883 3.227982 4.188372 13 H 3.726029 3.440063 4.638506 3.439789 4.227103 14 C 3.828486 3.009637 4.692616 4.136963 5.157917 15 H 4.531127 3.739394 5.281831 4.905358 5.868348 16 H 3.975474 3.004012 4.802911 4.449239 5.518666 6 7 8 9 10 6 C 0.000000 7 H 1.088955 0.000000 8 H 1.087201 1.737758 0.000000 9 C 1.543702 2.157095 2.152139 0.000000 10 H 2.170779 3.056385 2.532434 1.084304 0.000000 11 H 2.138252 2.490328 2.374264 1.088145 1.746990 12 C 2.554377 2.740155 3.462501 1.511989 2.146428 13 H 2.754208 2.505558 3.724051 2.197765 3.069828 14 C 3.720383 4.030803 4.589557 2.512109 2.667010 15 H 4.580198 4.725344 5.518162 3.491516 3.735056 16 H 4.103756 4.639667 4.829852 2.776118 2.498865 11 12 13 14 15 11 H 0.000000 12 C 2.119334 0.000000 13 H 2.623407 1.077031 0.000000 14 C 3.069592 1.315669 2.071207 0.000000 15 H 3.989052 2.091290 2.413880 1.073323 0.000000 16 H 3.312160 2.094303 3.042857 1.075307 1.823710 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 -1.460318 1.377734 -0.162235 2 1 0 -0.501765 1.613987 -0.574973 3 1 0 -2.143180 2.198310 -0.047025 4 6 0 -1.794007 0.159790 0.207349 5 1 0 -2.769431 -0.003926 0.633663 6 6 0 -0.955179 -1.094147 0.091718 7 1 0 -0.871594 -1.546673 1.078661 8 1 0 -1.502802 -1.807460 -0.519265 9 6 0 0.460505 -0.926112 -0.500413 10 1 0 0.405544 -0.439310 -1.467739 11 1 0 0.864043 -1.922816 -0.667138 12 6 0 1.409272 -0.182223 0.412046 13 1 0 1.352958 -0.455954 1.452188 14 6 0 2.303271 0.699908 0.020132 15 1 0 2.980842 1.164815 0.710625 16 1 0 2.404118 0.989335 -1.010571 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7356625 2.3742022 1.8572575 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 220.7013517392 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\pm3412\downloads\Physical Computational\Gauche6 optimisation\gauche6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.004404 -0.001074 -0.007211 Ang= -0.98 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723279. 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) = -231.689123975 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000136950 0.000127781 -0.000160625 2 1 -0.000261408 -0.000581577 0.000420350 3 1 -0.000077048 0.000006378 -0.000103495 4 6 -0.000093825 -0.000022436 0.000314477 5 1 0.000085237 -0.000071847 -0.000205316 6 6 -0.001061690 0.000153228 -0.000560274 7 1 0.000368710 -0.000253841 0.000324645 8 1 0.000224776 -0.000119538 -0.000066719 9 6 0.001043459 0.000421622 0.000419339 10 1 -0.000113387 0.000066830 0.000062304 11 1 0.000063614 0.000367010 0.000030597 12 6 -0.001149075 -0.000737782 -0.001672632 13 1 0.000342052 0.000578426 0.000360256 14 6 0.000132490 -0.000750584 0.001060613 15 1 0.000134196 0.000383532 -0.000101167 16 1 0.000224949 0.000432799 -0.000122352 ------------------------------------------------------------------- Cartesian Forces: Max 0.001672632 RMS 0.000492535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001659879 RMS 0.000380732 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= -1.70D-04 DEPred=-2.62D-04 R= 6.49D-01 TightC=F SS= 1.41D+00 RLast= 3.66D-01 DXNew= 2.4000D+00 1.0989D+00 Trust test= 6.49D-01 RLast= 3.66D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00211 0.00264 0.00517 0.01261 0.01622 Eigenvalues --- 0.02651 0.02688 0.02717 0.02883 0.03645 Eigenvalues --- 0.04610 0.05121 0.05309 0.09376 0.09910 Eigenvalues --- 0.12857 0.13337 0.14696 0.15973 0.15994 Eigenvalues --- 0.16009 0.16044 0.16465 0.20882 0.22110 Eigenvalues --- 0.22674 0.27699 0.28352 0.28694 0.36718 Eigenvalues --- 0.37056 0.37164 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37268 0.37398 0.37522 0.54064 Eigenvalues --- 0.56051 0.82326 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.09444630D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.78020 0.21980 Iteration 1 RMS(Cart)= 0.01830068 RMS(Int)= 0.00019710 Iteration 2 RMS(Cart)= 0.00029359 RMS(Int)= 0.00002187 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02209 0.00075 0.00043 0.00070 0.00112 2.02321 R2 2.02908 -0.00007 0.00003 -0.00020 -0.00017 2.02891 R3 2.48650 0.00006 0.00058 -0.00101 -0.00043 2.48607 R4 2.03530 0.00010 0.00005 0.00009 0.00013 2.03543 R5 2.85928 -0.00040 0.00091 -0.00154 -0.00064 2.85864 R6 2.05783 -0.00054 -0.00058 -0.00035 -0.00093 2.05690 R7 2.05451 0.00023 -0.00049 0.00109 0.00060 2.05511 R8 2.91717 -0.00075 0.00028 -0.00190 -0.00162 2.91555 R9 2.04904 -0.00008 -0.00046 0.00048 0.00002 2.04906 R10 2.05630 -0.00031 -0.00013 -0.00057 -0.00070 2.05559 R11 2.85725 -0.00007 0.00075 -0.00083 -0.00008 2.85717 R12 2.03529 -0.00009 -0.00016 -0.00005 -0.00021 2.03508 R13 2.48625 0.00073 0.00089 -0.00043 0.00046 2.48671 R14 2.02829 -0.00006 0.00000 -0.00014 -0.00015 2.02814 R15 2.03204 -0.00015 -0.00016 -0.00016 -0.00032 2.03171 A1 2.02902 0.00016 0.00132 -0.00083 0.00049 2.02952 A2 2.14110 -0.00012 -0.00090 0.00107 0.00016 2.14127 A3 2.11293 -0.00004 -0.00043 -0.00021 -0.00065 2.11229 A4 2.07323 0.00056 0.00054 0.00055 0.00109 2.07432 A5 2.22062 -0.00080 -0.00254 0.00271 0.00017 2.22079 A6 1.98927 0.00024 0.00201 -0.00331 -0.00130 1.98797 A7 1.89408 0.00057 0.00082 0.00153 0.00237 1.89645 A8 1.88330 0.00050 0.00187 -0.00371 -0.00185 1.88144 A9 2.03479 -0.00166 -0.00306 -0.00007 -0.00313 2.03165 A10 1.84975 -0.00014 0.00046 0.00140 0.00187 1.85161 A11 1.89915 0.00044 -0.00082 0.00304 0.00223 1.90139 A12 1.89419 0.00040 0.00103 -0.00209 -0.00108 1.89310 A13 1.92259 0.00013 -0.00158 0.00260 0.00103 1.92362 A14 1.87461 0.00002 0.00169 -0.00376 -0.00208 1.87253 A15 1.97962 -0.00038 0.00018 -0.00029 -0.00011 1.97951 A16 1.86851 0.00003 0.00111 0.00002 0.00113 1.86964 A17 1.92762 0.00002 -0.00009 -0.00049 -0.00058 1.92704 A18 1.88642 0.00021 -0.00119 0.00183 0.00064 1.88706 A19 2.00972 0.00048 0.00108 0.00145 0.00243 2.01215 A20 2.18522 -0.00064 -0.00119 -0.00090 -0.00218 2.18304 A21 2.08704 0.00019 0.00034 0.00050 0.00074 2.08778 A22 2.12673 -0.00014 -0.00016 -0.00068 -0.00088 2.12586 A23 2.12906 -0.00014 -0.00041 -0.00044 -0.00088 2.12818 A24 2.02734 0.00029 0.00058 0.00125 0.00179 2.02913 D1 3.12060 0.00002 0.00075 0.00193 0.00268 3.12328 D2 -0.03431 -0.00002 0.00230 -0.00253 -0.00023 -0.03454 D3 -0.00313 0.00007 0.00166 0.00034 0.00200 -0.00113 D4 3.12514 0.00003 0.00321 -0.00412 -0.00091 3.12423 D5 2.17284 -0.00020 -0.03163 0.03012 -0.00151 2.17133 D6 -2.11335 0.00018 -0.02970 0.03063 0.00092 -2.11243 D7 0.02210 -0.00005 -0.02901 0.02486 -0.00415 0.01795 D8 -0.98153 -0.00023 -0.03015 0.02586 -0.00428 -0.98582 D9 1.01547 0.00015 -0.02821 0.02637 -0.00185 1.01361 D10 -3.13227 -0.00008 -0.02752 0.02060 -0.00692 -3.13919 D11 -0.95312 0.00010 0.00913 0.00055 0.00968 -0.94344 D12 -2.98235 -0.00001 0.00770 0.00127 0.00896 -2.97339 D13 1.21754 -0.00005 0.00793 0.00170 0.00962 1.22717 D14 -3.10123 0.00019 0.01091 -0.00394 0.00697 -3.09426 D15 1.15272 0.00008 0.00947 -0.00322 0.00626 1.15897 D16 -0.93057 0.00003 0.00970 -0.00279 0.00692 -0.92365 D17 1.17664 -0.00009 0.01025 -0.00609 0.00416 1.18080 D18 -0.85260 -0.00020 0.00882 -0.00537 0.00345 -0.84915 D19 -2.93589 -0.00024 0.00905 -0.00494 0.00411 -2.93178 D20 0.73712 -0.00020 -0.00967 0.01485 0.00517 0.74229 D21 -2.45784 0.00039 -0.00192 0.03777 0.03586 -2.42198 D22 2.90505 -0.00030 -0.01169 0.01768 0.00599 2.91104 D23 -0.28991 0.00030 -0.00393 0.04060 0.03667 -0.25323 D24 -1.33940 -0.00014 -0.01109 0.01850 0.00740 -1.33199 D25 1.74883 0.00046 -0.00334 0.04142 0.03809 1.78692 D26 -3.09291 -0.00062 -0.00518 -0.01861 -0.02379 -3.11670 D27 0.03776 0.00006 -0.00199 -0.00379 -0.00578 0.03198 D28 -0.00687 0.00001 0.00290 0.00527 0.00816 0.00130 D29 3.12380 0.00068 0.00609 0.02009 0.02618 -3.13320 Item Value Threshold Converged? Maximum Force 0.001660 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.080504 0.001800 NO RMS Displacement 0.018355 0.001200 NO Predicted change in Energy=-4.326950D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.779119 4.131204 2.037822 2 1 0 -4.071379 3.409532 2.772695 3 1 0 -3.248825 4.991319 2.400755 4 6 0 -4.061565 3.998199 0.759828 5 1 0 -3.752135 4.770750 0.076037 6 6 0 -4.778473 2.843294 0.096066 7 1 0 -5.635952 3.232991 -0.449480 8 1 0 -4.110511 2.423413 -0.652416 9 6 0 -5.250525 1.704449 1.023733 10 1 0 -4.419781 1.332544 1.613046 11 1 0 -5.583688 0.886922 0.388201 12 6 0 -6.399940 2.099412 1.923090 13 1 0 -7.174274 2.680640 1.451564 14 6 0 -6.517139 1.766646 3.190826 15 1 0 -7.368686 2.057771 3.775606 16 1 0 -5.763343 1.194005 3.700525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070638 0.000000 3 H 1.073653 1.821259 0.000000 4 C 1.315574 2.097202 2.083141 0.000000 5 H 2.063576 3.037564 2.388783 1.077104 0.000000 6 C 2.535318 2.825765 3.502203 1.512727 2.183772 7 H 3.231298 3.586288 4.112655 2.127595 2.487898 8 H 3.203709 3.564456 4.081482 2.115840 2.483761 9 C 3.013727 2.712298 4.087360 2.597030 3.541964 10 H 2.902306 2.404173 3.921512 2.821704 3.824841 11 H 4.062399 3.786350 5.133034 3.483534 4.305363 12 C 3.318138 2.803647 4.303582 3.229019 4.190289 13 H 3.738303 3.450308 4.652886 3.450133 4.239301 14 C 3.797013 2.975844 4.658820 4.113322 5.135348 15 H 4.494887 3.702070 5.241105 4.878240 5.841790 16 H 3.915209 2.938055 4.736221 4.405366 5.474941 6 7 8 9 10 6 C 0.000000 7 H 1.088465 0.000000 8 H 1.087519 1.738841 0.000000 9 C 1.542844 2.157627 2.150818 0.000000 10 H 2.170772 3.056924 2.533370 1.084315 0.000000 11 H 2.135674 2.491682 2.369375 1.087772 1.747428 12 C 2.553533 2.738205 3.461169 1.511949 2.145983 13 H 2.757480 2.507090 3.725526 2.199272 3.070940 14 C 3.709403 4.022249 4.581890 2.510870 2.660215 15 H 4.567851 4.715386 5.509699 3.490594 3.728091 16 H 4.084390 4.625606 4.815744 2.772859 2.486347 11 12 13 14 15 11 H 0.000000 12 C 2.119501 0.000000 13 H 2.622619 1.076920 0.000000 14 C 3.082199 1.315912 2.071773 0.000000 15 H 4.003950 2.090938 2.413904 1.073245 0.000000 16 H 3.331376 2.093871 3.042800 1.075137 1.824515 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 -1.446536 1.380497 -0.159638 2 1 0 -0.486245 1.611799 -0.572682 3 1 0 -2.125434 2.204240 -0.044424 4 6 0 -1.786917 0.164545 0.209599 5 1 0 -2.763944 0.004568 0.633838 6 6 0 -0.955607 -1.093932 0.093400 7 1 0 -0.871656 -1.548070 1.079030 8 1 0 -1.508792 -1.802412 -0.518761 9 6 0 0.457192 -0.930217 -0.504565 10 1 0 0.401343 -0.435403 -1.467778 11 1 0 0.851729 -1.928652 -0.679828 12 6 0 1.415312 -0.199617 0.408792 13 1 0 1.368027 -0.483095 1.446655 14 6 0 2.286026 0.707818 0.021436 15 1 0 2.958143 1.178419 0.713281 16 1 0 2.360004 1.024046 -1.003476 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6986933 2.3964696 1.8670716 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 220.8940052168 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\pm3412\downloads\Physical Computational\Gauche6 optimisation\gauche6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001553 -0.000629 0.000525 Ang= -0.20 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=4723362. 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) = -231.689152005 A.U. after 10 cycles NFock= 10 Conv=0.57D-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 0.000168698 -0.000053545 0.000266969 2 1 -0.000146512 -0.000089124 0.000060409 3 1 -0.000007845 0.000010793 -0.000003629 4 6 -0.000099467 0.000250447 -0.000316247 5 1 0.000027011 0.000115441 0.000017871 6 6 -0.000037861 0.000040720 -0.000121716 7 1 0.000212283 -0.000164390 0.000220802 8 1 -0.000081253 -0.000006201 -0.000117696 9 6 -0.000153415 -0.000484347 -0.000017186 10 1 -0.000148642 0.000078923 -0.000098013 11 1 0.000053301 -0.000105746 0.000071404 12 6 0.000511194 0.001013496 -0.000370912 13 1 -0.000179904 -0.000411482 -0.000072691 14 6 0.000159676 0.000220269 0.000719026 15 1 -0.000105307 -0.000164762 -0.000073013 16 1 -0.000171956 -0.000250493 -0.000165377 ------------------------------------------------------------------- Cartesian Forces: Max 0.001013496 RMS 0.000257587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000522820 RMS 0.000162925 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= -2.80D-05 DEPred=-4.33D-05 R= 6.48D-01 TightC=F SS= 1.41D+00 RLast= 7.85D-02 DXNew= 2.4000D+00 2.3550D-01 Trust test= 6.48D-01 RLast= 7.85D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00211 0.00272 0.00494 0.01261 0.01860 Eigenvalues --- 0.02654 0.02691 0.02718 0.03631 0.03855 Eigenvalues --- 0.04734 0.05139 0.05314 0.09376 0.09886 Eigenvalues --- 0.12765 0.13334 0.14670 0.15953 0.16000 Eigenvalues --- 0.16016 0.16045 0.16468 0.20885 0.22066 Eigenvalues --- 0.22679 0.27788 0.28457 0.28899 0.36629 Eigenvalues --- 0.37020 0.37081 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37419 0.37615 0.53932 Eigenvalues --- 0.55313 0.81666 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-4.17662302D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.65895 0.26923 0.07183 Iteration 1 RMS(Cart)= 0.00360301 RMS(Int)= 0.00001150 Iteration 2 RMS(Cart)= 0.00001351 RMS(Int)= 0.00000492 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02321 0.00014 -0.00024 0.00055 0.00031 2.02352 R2 2.02891 0.00000 0.00007 -0.00008 -0.00001 2.02890 R3 2.48607 0.00030 0.00033 -0.00014 0.00020 2.48627 R4 2.03543 0.00008 -0.00003 0.00015 0.00012 2.03555 R5 2.85864 0.00016 0.00051 0.00017 0.00069 2.85933 R6 2.05690 -0.00034 0.00013 -0.00092 -0.00080 2.05610 R7 2.05511 0.00003 -0.00036 0.00049 0.00013 2.05524 R8 2.91555 0.00008 0.00064 -0.00040 0.00024 2.91579 R9 2.04906 -0.00019 -0.00016 -0.00028 -0.00044 2.04862 R10 2.05559 0.00002 0.00020 -0.00021 -0.00001 2.05558 R11 2.85717 -0.00003 0.00027 -0.00018 0.00009 2.85726 R12 2.03508 -0.00006 0.00002 -0.00021 -0.00020 2.03489 R13 2.48671 0.00052 0.00014 0.00050 0.00064 2.48735 R14 2.02814 0.00000 0.00005 -0.00007 -0.00002 2.02812 R15 2.03171 -0.00007 0.00006 -0.00025 -0.00019 2.03152 A1 2.02952 0.00005 0.00026 0.00025 0.00052 2.03003 A2 2.14127 -0.00009 -0.00035 -0.00012 -0.00047 2.14079 A3 2.11229 0.00004 0.00008 -0.00016 -0.00008 2.11220 A4 2.07432 0.00013 -0.00020 0.00036 0.00017 2.07449 A5 2.22079 -0.00042 -0.00089 -0.00038 -0.00127 2.21952 A6 1.98797 0.00030 0.00110 0.00000 0.00110 1.98907 A7 1.89645 0.00010 -0.00054 0.00039 -0.00015 1.89630 A8 1.88144 0.00017 0.00124 -0.00008 0.00116 1.88261 A9 2.03165 -0.00031 0.00007 -0.00108 -0.00101 2.03064 A10 1.85161 -0.00006 -0.00049 0.00058 0.00010 1.85171 A11 1.90139 0.00000 -0.00103 0.00005 -0.00098 1.90041 A12 1.89310 0.00012 0.00071 0.00029 0.00100 1.89410 A13 1.92362 0.00008 -0.00087 0.00038 -0.00049 1.92313 A14 1.87253 0.00021 0.00126 0.00002 0.00128 1.87381 A15 1.97951 -0.00041 0.00010 -0.00101 -0.00091 1.97860 A16 1.86964 -0.00009 -0.00002 0.00021 0.00019 1.86983 A17 1.92704 0.00010 0.00017 -0.00072 -0.00055 1.92649 A18 1.88706 0.00013 -0.00061 0.00122 0.00062 1.88768 A19 2.01215 0.00002 -0.00048 0.00088 0.00042 2.01257 A20 2.18304 -0.00002 0.00036 -0.00088 -0.00050 2.18254 A21 2.08778 -0.00001 -0.00014 -0.00004 -0.00015 2.08763 A22 2.12586 0.00001 0.00025 -0.00037 -0.00012 2.12574 A23 2.12818 -0.00006 0.00017 -0.00066 -0.00050 2.12768 A24 2.02913 0.00005 -0.00042 0.00105 0.00063 2.02976 D1 3.12328 -0.00008 -0.00067 -0.00144 -0.00211 3.12118 D2 -0.03454 -0.00007 0.00083 -0.00296 -0.00213 -0.03668 D3 -0.00113 0.00001 -0.00014 0.00056 0.00042 -0.00071 D4 3.12423 0.00001 0.00136 -0.00096 0.00040 3.12463 D5 2.17133 -0.00009 -0.00982 0.00274 -0.00708 2.16425 D6 -2.11243 -0.00002 -0.01002 0.00358 -0.00644 -2.11887 D7 0.01795 0.00006 -0.00807 0.00315 -0.00491 0.01304 D8 -0.98582 -0.00008 -0.00839 0.00128 -0.00711 -0.99292 D9 1.01361 -0.00001 -0.00859 0.00212 -0.00647 1.00714 D10 -3.13919 0.00007 -0.00663 0.00169 -0.00494 3.13905 D11 -0.94344 -0.00002 -0.00032 0.00482 0.00451 -0.93893 D12 -2.97339 -0.00007 -0.00054 0.00436 0.00381 -2.96958 D13 1.22717 -0.00013 -0.00069 0.00343 0.00273 1.22990 D14 -3.09426 0.00007 0.00119 0.00506 0.00625 -3.08801 D15 1.15897 0.00002 0.00096 0.00459 0.00556 1.16453 D16 -0.92365 -0.00004 0.00081 0.00366 0.00448 -0.91918 D17 1.18080 0.00008 0.00193 0.00419 0.00612 1.18692 D18 -0.84915 0.00003 0.00171 0.00372 0.00543 -0.84372 D19 -2.93178 -0.00003 0.00156 0.00279 0.00435 -2.92743 D20 0.74229 0.00021 -0.00493 0.01133 0.00641 0.74870 D21 -2.42198 -0.00006 -0.01286 0.00952 -0.00334 -2.42532 D22 2.91104 0.00009 -0.00586 0.01053 0.00466 2.91571 D23 -0.25323 -0.00018 -0.01379 0.00871 -0.00508 -0.25832 D24 -1.33199 0.00012 -0.00615 0.01110 0.00495 -1.32704 D25 1.78692 -0.00015 -0.01408 0.00928 -0.00480 1.78212 D26 -3.11670 0.00032 0.00642 0.00205 0.00847 -3.10823 D27 0.03198 -0.00015 0.00132 -0.00203 -0.00072 0.03127 D28 0.00130 0.00004 -0.00184 0.00018 -0.00166 -0.00036 D29 -3.13320 -0.00043 -0.00694 -0.00391 -0.01085 3.13914 Item Value Threshold Converged? Maximum Force 0.000523 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.012003 0.001800 NO RMS Displacement 0.003604 0.001200 NO Predicted change in Energy=-8.072224D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.778920 4.130786 2.037130 2 1 0 -4.077039 3.411054 2.771791 3 1 0 -3.246804 4.989509 2.400674 4 6 0 -4.059190 3.998039 0.758524 5 1 0 -3.745783 4.769121 0.074790 6 6 0 -4.778956 2.844049 0.095434 7 1 0 -5.638163 3.234747 -0.445821 8 1 0 -4.114555 2.424109 -0.656277 9 6 0 -5.249519 1.705710 1.024688 10 1 0 -4.418304 1.336673 1.614711 11 1 0 -5.581796 0.886110 0.391379 12 6 0 -6.398614 2.102012 1.923945 13 1 0 -7.176376 2.677084 1.450754 14 6 0 -6.516440 1.767893 3.191619 15 1 0 -7.371141 2.053360 3.774564 16 1 0 -5.763733 1.192836 3.699993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070802 0.000000 3 H 1.073646 1.821685 0.000000 4 C 1.315677 2.097168 2.083180 0.000000 5 H 2.063818 3.037744 2.388992 1.077165 0.000000 6 C 2.534945 2.824370 3.502087 1.513091 2.184897 7 H 3.228733 3.580673 4.111000 2.127491 2.491274 8 H 3.206219 3.567508 4.084019 2.117069 2.483854 9 C 3.011427 2.708372 4.085038 2.596632 3.542317 10 H 2.897295 2.399656 3.915783 2.818667 3.821693 11 H 4.060392 3.782327 5.131017 3.483851 4.306848 12 C 3.315348 2.796810 4.301025 3.228936 4.191701 13 H 3.741630 3.448151 4.657381 3.455568 4.247218 14 C 3.796067 2.971012 4.657781 4.114799 5.137949 15 H 4.498715 3.701351 5.245827 4.883369 5.848667 16 H 3.916140 2.937174 4.736865 4.407592 5.477594 6 7 8 9 10 6 C 0.000000 7 H 1.088044 0.000000 8 H 1.087588 1.738622 0.000000 9 C 1.542970 2.156709 2.151716 0.000000 10 H 2.170358 3.055574 2.536172 1.084083 0.000000 11 H 2.136740 2.494027 2.369772 1.087765 1.747359 12 C 2.552913 2.734441 3.460956 1.511998 2.145459 13 H 2.759057 2.504812 3.725362 2.199518 3.070920 14 C 3.709895 4.019203 4.583227 2.510885 2.659842 15 H 4.569531 4.712806 5.511367 3.490553 3.727983 16 H 4.085234 4.623088 4.817978 2.772132 2.485814 11 12 13 14 15 11 H 0.000000 12 C 2.119992 0.000000 13 H 2.621555 1.076816 0.000000 14 C 3.080981 1.316250 2.071896 0.000000 15 H 4.001272 2.091164 2.413931 1.073234 0.000000 16 H 3.327779 2.093805 3.042636 1.075036 1.824780 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 -1.444927 1.380678 -0.158699 2 1 0 -0.481895 1.610981 -0.566309 3 1 0 -2.123210 2.205154 -0.045176 4 6 0 -1.788117 0.164828 0.208635 5 1 0 -2.766921 0.005574 0.629187 6 6 0 -0.956219 -1.093842 0.094009 7 1 0 -0.869786 -1.544820 1.080410 8 1 0 -1.509302 -1.805003 -0.515250 9 6 0 0.456029 -0.929069 -0.505294 10 1 0 0.398700 -0.431581 -1.466779 11 1 0 0.851344 -1.926630 -0.683706 12 6 0 1.413976 -0.199203 0.408911 13 1 0 1.371782 -0.488279 1.445341 14 6 0 2.286521 0.706904 0.021422 15 1 0 2.963722 1.171650 0.712250 16 1 0 2.361986 1.021176 -1.003878 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7037183 2.3962827 1.8673171 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 220.9052371856 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\pm3412\downloads\Physical Computational\Gauche6 optimisation\gauche6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000221 -0.000050 0.000279 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=4723362. 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) = -231.689159513 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037255 0.000005806 0.000221594 2 1 0.000036052 0.000008181 -0.000014267 3 1 0.000006951 -0.000009411 0.000027315 4 6 -0.000010363 0.000012627 -0.000252222 5 1 -0.000007527 0.000019629 0.000006571 6 6 0.000039742 0.000032085 -0.000040002 7 1 0.000028243 -0.000022187 -0.000023275 8 1 -0.000049974 0.000043453 0.000020654 9 6 0.000014477 -0.000046957 0.000069352 10 1 -0.000018805 -0.000044541 -0.000053132 11 1 -0.000024639 -0.000006592 0.000057865 12 6 0.000076163 0.000047028 -0.000113985 13 1 -0.000003230 -0.000005434 -0.000019655 14 6 -0.000095342 -0.000090819 0.000076126 15 1 0.000035466 0.000042958 0.000023290 16 1 0.000010042 0.000014174 0.000013771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252222 RMS 0.000063457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229717 RMS 0.000048594 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= -7.51D-06 DEPred=-8.07D-06 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 2.85D-02 DXNew= 2.4000D+00 8.5606D-02 Trust test= 9.30D-01 RLast= 2.85D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00208 0.00279 0.00538 0.01266 0.01824 Eigenvalues --- 0.02654 0.02685 0.02730 0.03658 0.04226 Eigenvalues --- 0.04754 0.05136 0.05313 0.09370 0.09895 Eigenvalues --- 0.12848 0.13300 0.14737 0.15930 0.15998 Eigenvalues --- 0.16011 0.16044 0.16464 0.20966 0.21976 Eigenvalues --- 0.22682 0.27766 0.28319 0.28699 0.36612 Eigenvalues --- 0.37063 0.37109 0.37188 0.37230 0.37230 Eigenvalues --- 0.37231 0.37232 0.37386 0.37575 0.54186 Eigenvalues --- 0.55447 0.76124 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.89312596D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82893 0.10723 0.05438 0.00945 Iteration 1 RMS(Cart)= 0.00115225 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02352 -0.00003 -0.00011 0.00007 -0.00003 2.02349 R2 2.02890 0.00001 0.00001 0.00002 0.00003 2.02893 R3 2.48627 0.00023 0.00002 0.00019 0.00021 2.48648 R4 2.03555 0.00001 -0.00003 0.00009 0.00007 2.03561 R5 2.85933 0.00002 -0.00004 0.00008 0.00004 2.85937 R6 2.05610 -0.00002 0.00017 -0.00020 -0.00003 2.05608 R7 2.05524 -0.00006 -0.00008 0.00002 -0.00006 2.05518 R8 2.91579 0.00010 0.00007 0.00030 0.00037 2.91616 R9 2.04862 -0.00003 0.00005 -0.00009 -0.00003 2.04859 R10 2.05558 -0.00002 0.00004 -0.00002 0.00003 2.05560 R11 2.85726 -0.00003 0.00002 -0.00021 -0.00019 2.85707 R12 2.03489 0.00001 0.00004 -0.00001 0.00003 2.03492 R13 2.48735 0.00012 -0.00010 0.00019 0.00009 2.48744 R14 2.02812 0.00000 0.00001 -0.00001 0.00000 2.02812 R15 2.03152 0.00001 0.00005 -0.00003 0.00002 2.03154 A1 2.03003 -0.00003 -0.00006 -0.00019 -0.00026 2.02977 A2 2.14079 -0.00001 0.00003 0.00008 0.00011 2.14090 A3 2.11220 0.00003 0.00004 0.00012 0.00016 2.11236 A4 2.07449 0.00004 -0.00007 0.00009 0.00002 2.07450 A5 2.21952 -0.00010 0.00010 -0.00008 0.00002 2.21954 A6 1.98907 0.00006 -0.00002 0.00000 -0.00002 1.98905 A7 1.89630 0.00001 -0.00009 0.00008 -0.00001 1.89629 A8 1.88261 0.00003 0.00000 0.00013 0.00013 1.88274 A9 2.03064 -0.00007 0.00024 -0.00003 0.00021 2.03085 A10 1.85171 -0.00003 -0.00012 -0.00041 -0.00053 1.85118 A11 1.90041 0.00002 -0.00001 -0.00011 -0.00012 1.90029 A12 1.89410 0.00004 -0.00006 0.00031 0.00025 1.89435 A13 1.92313 0.00004 -0.00005 0.00035 0.00030 1.92343 A14 1.87381 0.00008 -0.00001 0.00028 0.00026 1.87408 A15 1.97860 -0.00014 0.00017 -0.00038 -0.00021 1.97839 A16 1.86983 -0.00004 -0.00006 -0.00031 -0.00037 1.86946 A17 1.92649 0.00006 0.00013 0.00029 0.00042 1.92691 A18 1.88768 0.00000 -0.00020 -0.00024 -0.00044 1.88724 A19 2.01257 -0.00004 -0.00018 -0.00016 -0.00033 2.01224 A20 2.18254 0.00006 0.00017 0.00019 0.00036 2.18290 A21 2.08763 -0.00001 -0.00001 -0.00004 -0.00004 2.08758 A22 2.12574 0.00001 0.00007 0.00006 0.00013 2.12587 A23 2.12768 0.00000 0.00012 -0.00008 0.00004 2.12773 A24 2.02976 -0.00001 -0.00020 0.00002 -0.00017 2.02959 D1 3.12118 0.00002 0.00022 0.00004 0.00027 3.12144 D2 -0.03668 0.00003 0.00048 0.00083 0.00131 -0.03537 D3 -0.00071 -0.00001 -0.00013 -0.00048 -0.00061 -0.00132 D4 3.12463 0.00000 0.00013 0.00030 0.00043 3.12506 D5 2.16425 -0.00001 -0.00005 0.00100 0.00094 2.16520 D6 -2.11887 -0.00002 -0.00023 0.00062 0.00039 -2.11848 D7 0.01304 0.00001 -0.00014 0.00111 0.00096 0.01400 D8 -0.99292 0.00001 0.00019 0.00175 0.00194 -0.99098 D9 1.00714 0.00000 0.00001 0.00137 0.00138 1.00853 D10 3.13905 0.00003 0.00010 0.00186 0.00196 3.14101 D11 -0.93893 -0.00003 -0.00100 -0.00127 -0.00226 -0.94120 D12 -2.96958 -0.00004 -0.00089 -0.00124 -0.00213 -2.97171 D13 1.22990 -0.00002 -0.00074 -0.00089 -0.00163 1.22827 D14 -3.08801 -0.00001 -0.00105 -0.00126 -0.00230 -3.09031 D15 1.16453 -0.00002 -0.00094 -0.00123 -0.00217 1.16236 D16 -0.91918 0.00000 -0.00079 -0.00088 -0.00167 -0.92085 D17 1.18692 0.00000 -0.00087 -0.00087 -0.00175 1.18518 D18 -0.84372 -0.00002 -0.00077 -0.00084 -0.00161 -0.84534 D19 -2.92743 0.00000 -0.00062 -0.00050 -0.00111 -2.92855 D20 0.74870 0.00000 -0.00184 0.00215 0.00030 0.74901 D21 -2.42532 0.00001 -0.00180 0.00165 -0.00015 -2.42547 D22 2.91571 0.00000 -0.00168 0.00255 0.00087 2.91658 D23 -0.25832 0.00001 -0.00164 0.00206 0.00042 -0.25790 D24 -1.32704 -0.00001 -0.00180 0.00220 0.00040 -1.32664 D25 1.78212 -0.00001 -0.00175 0.00170 -0.00005 1.78206 D26 -3.10823 -0.00005 -0.00015 -0.00094 -0.00110 -3.10933 D27 0.03127 0.00001 0.00041 0.00015 0.00055 0.03182 D28 -0.00036 -0.00005 -0.00011 -0.00146 -0.00158 -0.00194 D29 3.13914 0.00002 0.00045 -0.00037 0.00008 3.13921 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.003676 0.001800 NO RMS Displacement 0.001152 0.001200 YES Predicted change in Energy=-4.472745D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.779398 4.130929 2.037422 2 1 0 -4.075965 3.410374 2.771879 3 1 0 -3.248273 4.990128 2.401334 4 6 0 -4.059526 3.998141 0.758674 5 1 0 -3.747493 4.770029 0.075167 6 6 0 -4.778422 2.843717 0.095350 7 1 0 -5.637313 3.233992 -0.446683 8 1 0 -4.113638 2.424043 -0.656123 9 6 0 -5.249567 1.705216 1.024435 10 1 0 -4.418510 1.334728 1.613740 11 1 0 -5.583165 0.886125 0.391140 12 6 0 -6.398027 2.102252 1.924012 13 1 0 -7.175391 2.677850 1.450762 14 6 0 -6.516327 1.768016 3.191657 15 1 0 -7.370269 2.055046 3.774952 16 1 0 -5.764051 1.192507 3.700179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070784 0.000000 3 H 1.073662 1.821538 0.000000 4 C 1.315789 2.097316 2.083387 0.000000 5 H 2.063955 3.037896 2.389292 1.077199 0.000000 6 C 2.535076 2.824599 3.502285 1.513111 2.184926 7 H 3.229105 3.581628 4.111293 2.127492 2.490614 8 H 3.206300 3.567277 4.084323 2.117159 2.484451 9 C 3.011913 2.708960 4.085545 2.596985 3.542656 10 H 2.899432 2.401443 3.918126 2.820244 3.823449 11 H 4.061104 3.783042 5.131807 3.484422 4.307463 12 C 3.314455 2.796791 4.299840 3.228157 4.190536 13 H 3.740104 3.447954 4.655371 3.454094 4.244992 14 C 3.795576 2.971350 4.656909 4.114455 5.137221 15 H 4.496961 3.700745 5.243319 4.882067 5.846713 16 H 3.916367 2.937739 4.736883 4.407883 5.477762 6 7 8 9 10 6 C 0.000000 7 H 1.088029 0.000000 8 H 1.087555 1.738238 0.000000 9 C 1.543166 2.156778 2.152051 0.000000 10 H 2.170736 3.055818 2.536106 1.084065 0.000000 11 H 2.137117 2.493463 2.370962 1.087778 1.747117 12 C 2.552821 2.734906 3.461081 1.511898 2.145658 13 H 2.758643 2.505050 3.725280 2.199220 3.070982 14 C 3.710063 4.019860 4.583525 2.511071 2.660526 15 H 4.569371 4.713306 5.511464 3.490717 3.728617 16 H 4.085676 4.623871 4.818496 2.772574 2.486752 11 12 13 14 15 11 H 0.000000 12 C 2.119590 0.000000 13 H 2.620737 1.076834 0.000000 14 C 3.080815 1.316296 2.071926 0.000000 15 H 4.001288 2.091283 2.414068 1.073237 0.000000 16 H 3.328112 2.093879 3.042696 1.075046 1.824693 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 -1.444399 1.380940 -0.159178 2 1 0 -0.481929 1.610697 -0.568374 3 1 0 -2.122069 2.205879 -0.045211 4 6 0 -1.787898 0.165190 0.208600 5 1 0 -2.766233 0.006536 0.630557 6 6 0 -0.956534 -1.093847 0.093858 7 1 0 -0.870633 -1.545150 1.080141 8 1 0 -1.509882 -1.804850 -0.515286 9 6 0 0.456223 -0.929837 -0.504957 10 1 0 0.399699 -0.434153 -1.467401 11 1 0 0.852061 -1.927533 -0.681525 12 6 0 1.413398 -0.198861 0.409005 13 1 0 1.370417 -0.487143 1.445643 14 6 0 2.286458 0.706801 0.021479 15 1 0 2.962348 1.173016 0.712603 16 1 0 2.362730 1.020386 -1.003983 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7014621 2.3968617 1.8674566 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 220.9006555594 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\pm3412\downloads\Physical Computational\Gauche6 optimisation\gauche6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000197 0.000066 0.000055 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4723362. 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) = -231.689159931 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025823 -0.000043283 0.000086121 2 1 -0.000009820 -0.000000945 -0.000021479 3 1 -0.000003338 -0.000002866 -0.000005519 4 6 -0.000070721 0.000067359 -0.000097253 5 1 0.000007556 -0.000010316 0.000024109 6 6 0.000018388 -0.000043080 -0.000038096 7 1 -0.000004201 0.000005531 0.000015456 8 1 -0.000006539 -0.000003706 0.000040251 9 6 0.000038553 -0.000058777 0.000001859 10 1 -0.000004417 0.000010905 -0.000011246 11 1 0.000011873 0.000023141 -0.000004963 12 6 -0.000021919 0.000030034 -0.000040275 13 1 0.000008943 0.000018885 0.000008830 14 6 0.000009797 0.000018760 0.000065946 15 1 -0.000005181 -0.000008433 -0.000017522 16 1 0.000005205 -0.000003209 -0.000006219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097253 RMS 0.000032476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000110492 RMS 0.000029405 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= -4.18D-07 DEPred=-4.47D-07 R= 9.35D-01 Trust test= 9.35D-01 RLast= 7.27D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00205 0.00263 0.00538 0.01339 0.01948 Eigenvalues --- 0.02650 0.02717 0.02827 0.03613 0.04282 Eigenvalues --- 0.04756 0.05292 0.05469 0.09661 0.10012 Eigenvalues --- 0.12959 0.13476 0.14782 0.15883 0.16004 Eigenvalues --- 0.16024 0.16044 0.16458 0.20294 0.21860 Eigenvalues --- 0.22684 0.26908 0.28301 0.28703 0.36638 Eigenvalues --- 0.36877 0.37086 0.37208 0.37230 0.37230 Eigenvalues --- 0.37231 0.37256 0.37320 0.37573 0.53943 Eigenvalues --- 0.57124 0.65721 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.93373476D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02554 -0.00583 -0.00796 -0.00739 -0.00437 Iteration 1 RMS(Cart)= 0.00106994 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02349 -0.00001 0.00001 -0.00006 -0.00005 2.02343 R2 2.02893 -0.00001 0.00000 0.00000 0.00000 2.02892 R3 2.48648 0.00006 -0.00001 0.00010 0.00009 2.48657 R4 2.03561 -0.00002 0.00000 -0.00003 -0.00003 2.03559 R5 2.85937 -0.00002 -0.00001 0.00000 -0.00001 2.85935 R6 2.05608 0.00000 -0.00002 0.00000 -0.00002 2.05606 R7 2.05518 -0.00003 0.00002 -0.00008 -0.00007 2.05511 R8 2.91616 -0.00004 -0.00001 0.00004 0.00003 2.91620 R9 2.04859 -0.00001 0.00000 -0.00004 -0.00004 2.04855 R10 2.05560 -0.00002 -0.00001 -0.00002 -0.00002 2.05558 R11 2.85707 0.00002 -0.00002 0.00003 0.00001 2.85708 R12 2.03492 0.00000 0.00000 0.00001 0.00001 2.03493 R13 2.48744 0.00004 0.00000 0.00004 0.00005 2.48748 R14 2.02812 -0.00001 0.00000 -0.00002 -0.00002 2.02811 R15 2.03154 0.00000 0.00000 0.00001 0.00001 2.03155 A1 2.02977 0.00002 -0.00002 0.00000 -0.00001 2.02976 A2 2.14090 -0.00002 0.00001 -0.00005 -0.00004 2.14086 A3 2.11236 0.00001 0.00000 0.00005 0.00005 2.11242 A4 2.07450 0.00004 0.00001 0.00003 0.00004 2.07454 A5 2.21954 -0.00011 0.00003 -0.00024 -0.00021 2.21933 A6 1.98905 0.00007 -0.00003 0.00020 0.00016 1.98921 A7 1.89629 0.00002 0.00001 -0.00002 -0.00001 1.89628 A8 1.88274 0.00004 -0.00003 0.00013 0.00010 1.88283 A9 2.03085 -0.00010 0.00001 -0.00012 -0.00011 2.03074 A10 1.85118 0.00000 0.00000 0.00006 0.00006 1.85124 A11 1.90029 0.00002 0.00002 -0.00007 -0.00005 1.90024 A12 1.89435 0.00002 -0.00001 0.00004 0.00003 1.89438 A13 1.92343 0.00002 0.00004 0.00008 0.00012 1.92355 A14 1.87408 0.00001 -0.00003 -0.00004 -0.00007 1.87401 A15 1.97839 -0.00009 -0.00003 -0.00028 -0.00031 1.97808 A16 1.86946 -0.00001 -0.00001 0.00001 -0.00001 1.86945 A17 1.92691 0.00002 -0.00001 0.00021 0.00020 1.92711 A18 1.88724 0.00005 0.00003 0.00004 0.00007 1.88731 A19 2.01224 0.00000 0.00001 -0.00008 -0.00007 2.01216 A20 2.18290 0.00000 0.00000 0.00012 0.00012 2.18302 A21 2.08758 0.00000 0.00000 -0.00003 -0.00003 2.08755 A22 2.12587 -0.00001 -0.00001 -0.00002 -0.00003 2.12584 A23 2.12773 0.00000 -0.00001 -0.00001 -0.00002 2.12770 A24 2.02959 0.00001 0.00002 0.00003 0.00005 2.02964 D1 3.12144 0.00000 -0.00002 0.00051 0.00049 3.12194 D2 -0.03537 -0.00001 -0.00006 -0.00020 -0.00025 -0.03562 D3 -0.00132 0.00001 -0.00002 0.00040 0.00039 -0.00093 D4 3.12506 -0.00001 -0.00006 -0.00031 -0.00036 3.12470 D5 2.16520 -0.00001 0.00050 0.00171 0.00220 2.16740 D6 -2.11848 0.00002 0.00048 0.00183 0.00232 -2.11617 D7 0.01400 0.00001 0.00046 0.00190 0.00236 0.01636 D8 -0.99098 -0.00002 0.00046 0.00103 0.00149 -0.98950 D9 1.00853 0.00001 0.00045 0.00115 0.00160 1.01012 D10 3.14101 0.00000 0.00042 0.00122 0.00164 -3.14054 D11 -0.94120 -0.00001 -0.00004 -0.00051 -0.00055 -0.94175 D12 -2.97171 -0.00002 -0.00003 -0.00054 -0.00057 -2.97228 D13 1.22827 -0.00003 -0.00003 -0.00039 -0.00042 1.22784 D14 -3.09031 0.00002 -0.00007 -0.00035 -0.00042 -3.09073 D15 1.16236 0.00001 -0.00006 -0.00037 -0.00043 1.16192 D16 -0.92085 0.00000 -0.00007 -0.00022 -0.00029 -0.92114 D17 1.18518 -0.00001 -0.00008 -0.00040 -0.00048 1.18470 D18 -0.84534 -0.00001 -0.00007 -0.00042 -0.00049 -0.84583 D19 -2.92855 -0.00003 -0.00007 -0.00028 -0.00035 -2.92890 D20 0.74901 0.00000 0.00039 -0.00099 -0.00060 0.74841 D21 -2.42547 0.00001 0.00039 -0.00070 -0.00031 -2.42578 D22 2.91658 -0.00002 0.00042 -0.00093 -0.00052 2.91606 D23 -0.25790 -0.00001 0.00042 -0.00065 -0.00023 -0.25813 D24 -1.32664 0.00001 0.00042 -0.00079 -0.00037 -1.32702 D25 1.78206 0.00002 0.00042 -0.00050 -0.00008 1.78198 D26 -3.10933 0.00001 -0.00004 0.00006 0.00002 -3.10931 D27 0.03182 -0.00001 -0.00003 -0.00018 -0.00021 0.03161 D28 -0.00194 0.00002 -0.00003 0.00036 0.00032 -0.00161 D29 3.13921 0.00000 -0.00003 0.00012 0.00009 3.13931 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.004509 0.001800 NO RMS Displacement 0.001070 0.001200 YES Predicted change in Energy=-1.078197D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.778854 4.130373 2.037325 2 1 0 -4.073579 3.408669 2.771353 3 1 0 -3.248298 4.989809 2.401503 4 6 0 -4.060426 3.998547 0.758745 5 1 0 -3.749863 4.771297 0.075562 6 6 0 -4.778424 2.843606 0.095362 7 1 0 -5.637373 3.233296 -0.446977 8 1 0 -4.113209 2.424100 -0.655773 9 6 0 -5.249291 1.705116 1.024632 10 1 0 -4.418226 1.334809 1.614002 11 1 0 -5.582729 0.885921 0.391410 12 6 0 -6.397920 2.102406 1.923888 13 1 0 -7.174939 2.678257 1.450373 14 6 0 -6.516684 1.768434 3.191585 15 1 0 -7.370791 2.055692 3.774510 16 1 0 -5.764727 1.192762 3.700399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070755 0.000000 3 H 1.073660 1.821505 0.000000 4 C 1.315837 2.097313 2.083461 0.000000 5 H 2.064010 3.037899 2.389418 1.077186 0.000000 6 C 2.534981 2.824364 3.502251 1.513105 2.185022 7 H 3.229643 3.582437 4.111795 2.127471 2.490218 8 H 3.205610 3.565969 4.083855 2.117199 2.485197 9 C 3.011578 2.708399 4.085212 2.596907 3.542666 10 H 2.898823 2.399820 3.917641 2.820459 3.823997 11 H 4.060723 3.782317 5.131466 3.484363 4.307587 12 C 3.314366 2.797692 4.299457 3.227505 4.189450 13 H 3.739859 3.449192 4.654722 3.452782 4.242884 14 C 3.795627 2.972495 4.656590 4.114039 5.136349 15 H 4.497124 3.702497 5.243009 4.881398 5.845327 16 H 3.916512 2.938257 4.736783 4.407994 5.477685 6 7 8 9 10 6 C 0.000000 7 H 1.088018 0.000000 8 H 1.087519 1.738238 0.000000 9 C 1.543185 2.156751 2.152064 0.000000 10 H 2.170824 3.055848 2.536034 1.084044 0.000000 11 H 2.137073 2.493201 2.371092 1.087765 1.747083 12 C 2.552578 2.734656 3.460930 1.511903 2.145792 13 H 2.758021 2.504419 3.724867 2.199178 3.071009 14 C 3.710006 4.019719 4.583531 2.511171 2.660888 15 H 4.569169 4.713008 5.511349 3.490773 3.728955 16 H 4.085875 4.623930 4.818707 2.772708 2.487227 11 12 13 14 15 11 H 0.000000 12 C 2.119637 0.000000 13 H 2.620879 1.076838 0.000000 14 C 3.080923 1.316320 2.071931 0.000000 15 H 4.001362 2.091283 2.414034 1.073227 0.000000 16 H 3.328166 2.093892 3.042699 1.075050 1.824715 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 -1.444476 1.380737 -0.159783 2 1 0 -0.482776 1.609970 -0.571002 3 1 0 -2.121762 2.205905 -0.045202 4 6 0 -1.787503 0.165272 0.209547 5 1 0 -2.765196 0.006990 0.633094 6 6 0 -0.956487 -1.093884 0.093680 7 1 0 -0.870323 -1.545828 1.079635 8 1 0 -1.510092 -1.804369 -0.515772 9 6 0 0.456147 -0.929626 -0.505404 10 1 0 0.399515 -0.433711 -1.467700 11 1 0 0.851951 -1.927267 -0.682275 12 6 0 1.413182 -0.198936 0.408941 13 1 0 1.369734 -0.487349 1.445527 14 6 0 2.286421 0.706824 0.021962 15 1 0 2.962147 1.172723 0.713445 16 1 0 2.363104 1.020610 -1.003411 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7010564 2.3970267 1.8677746 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 220.9042339314 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\pm3412\downloads\Physical Computational\Gauche6 optimisation\gauche6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000041 -0.000006 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4723362. 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) = -231.689160075 A.U. after 8 cycles NFock= 8 Conv=0.64D-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 0.000016819 -0.000021563 0.000007722 2 1 -0.000025557 -0.000006623 -0.000000998 3 1 -0.000003458 -0.000001677 -0.000008794 4 6 -0.000002512 0.000032899 -0.000020927 5 1 -0.000012385 0.000001636 0.000020569 6 6 0.000003468 -0.000033296 -0.000016984 7 1 -0.000007290 -0.000000024 0.000011666 8 1 0.000011714 -0.000004959 0.000018508 9 6 0.000009305 -0.000027921 -0.000030206 10 1 -0.000002929 0.000011922 0.000003180 11 1 0.000006483 0.000012073 -0.000003757 12 6 -0.000016434 0.000028428 0.000010654 13 1 0.000004929 0.000006304 0.000007719 14 6 0.000018924 0.000001086 0.000013632 15 1 -0.000003517 0.000000053 -0.000009028 16 1 0.000002442 0.000001663 -0.000002955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033296 RMS 0.000014375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073263 RMS 0.000019185 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= -1.43D-07 DEPred=-1.08D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 5.20D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00161 0.00252 0.00524 0.01506 0.01989 Eigenvalues --- 0.02668 0.02805 0.02854 0.03797 0.04275 Eigenvalues --- 0.04888 0.05299 0.05647 0.09665 0.09931 Eigenvalues --- 0.12954 0.13561 0.14758 0.15724 0.16003 Eigenvalues --- 0.16031 0.16072 0.16147 0.20400 0.21667 Eigenvalues --- 0.22462 0.25371 0.28389 0.28914 0.35649 Eigenvalues --- 0.36686 0.37106 0.37214 0.37230 0.37231 Eigenvalues --- 0.37231 0.37246 0.37413 0.37649 0.44259 Eigenvalues --- 0.54355 0.69292 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.03505017D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.42667 -0.25893 -0.13295 -0.02158 -0.01322 Iteration 1 RMS(Cart)= 0.00119792 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02343 0.00001 0.00000 -0.00004 -0.00005 2.02339 R2 2.02892 -0.00001 0.00000 -0.00001 -0.00001 2.02892 R3 2.48657 -0.00001 0.00008 -0.00003 0.00004 2.48662 R4 2.03559 -0.00002 0.00001 -0.00005 -0.00004 2.03554 R5 2.85935 -0.00001 0.00002 0.00003 0.00005 2.85941 R6 2.05606 0.00000 -0.00005 0.00003 -0.00002 2.05604 R7 2.05511 0.00000 -0.00003 -0.00003 -0.00006 2.05505 R8 2.91620 -0.00004 0.00006 -0.00002 0.00005 2.91624 R9 2.04855 0.00000 -0.00004 -0.00001 -0.00004 2.04850 R10 2.05558 -0.00001 -0.00002 -0.00001 -0.00003 2.05555 R11 2.85708 0.00002 -0.00003 0.00005 0.00002 2.85711 R12 2.03493 0.00000 0.00000 0.00000 0.00000 2.03493 R13 2.48748 0.00000 0.00006 -0.00005 0.00001 2.48750 R14 2.02811 0.00000 -0.00001 -0.00001 -0.00002 2.02809 R15 2.03155 0.00000 0.00000 0.00001 0.00001 2.03155 A1 2.02976 0.00002 -0.00002 0.00002 0.00000 2.02976 A2 2.14086 -0.00002 -0.00001 -0.00001 -0.00003 2.14084 A3 2.11242 0.00000 0.00004 -0.00002 0.00002 2.11244 A4 2.07454 0.00002 0.00004 -0.00005 -0.00002 2.07452 A5 2.21933 -0.00007 -0.00013 -0.00004 -0.00017 2.21917 A6 1.98921 0.00005 0.00009 0.00010 0.00019 1.98940 A7 1.89628 0.00002 0.00002 0.00000 0.00002 1.89630 A8 1.88283 0.00003 0.00008 -0.00003 0.00005 1.88288 A9 2.03074 -0.00007 -0.00009 0.00002 -0.00007 2.03068 A10 1.85124 0.00000 -0.00004 0.00019 0.00015 1.85138 A11 1.90024 0.00002 -0.00005 -0.00008 -0.00012 1.90012 A12 1.89438 0.00002 0.00008 -0.00007 0.00000 1.89439 A13 1.92355 0.00001 0.00010 -0.00007 0.00003 1.92358 A14 1.87401 0.00000 0.00003 -0.00005 -0.00001 1.87399 A15 1.97808 -0.00004 -0.00020 -0.00005 -0.00026 1.97782 A16 1.86945 0.00000 -0.00004 0.00007 0.00002 1.86947 A17 1.92711 0.00000 0.00013 -0.00007 0.00006 1.92717 A18 1.88731 0.00003 -0.00001 0.00019 0.00017 1.88748 A19 2.01216 0.00001 -0.00004 -0.00001 -0.00005 2.01211 A20 2.18302 -0.00002 0.00006 0.00001 0.00007 2.18310 A21 2.08755 0.00001 -0.00002 0.00000 -0.00002 2.08753 A22 2.12584 -0.00001 0.00000 -0.00005 -0.00005 2.12579 A23 2.12770 0.00000 -0.00003 0.00003 -0.00001 2.12770 A24 2.02964 0.00001 0.00004 0.00002 0.00006 2.02970 D1 3.12194 -0.00002 0.00022 -0.00065 -0.00043 3.12150 D2 -0.03562 -0.00001 0.00003 -0.00027 -0.00024 -0.03586 D3 -0.00093 0.00000 0.00010 -0.00012 -0.00001 -0.00094 D4 3.12470 0.00000 -0.00008 0.00026 0.00018 3.12488 D5 2.16740 -0.00002 0.00083 0.00093 0.00176 2.16916 D6 -2.11617 0.00001 0.00084 0.00113 0.00197 -2.11419 D7 0.01636 0.00000 0.00094 0.00102 0.00197 0.01832 D8 -0.98950 -0.00001 0.00066 0.00130 0.00195 -0.98754 D9 1.01012 0.00001 0.00066 0.00150 0.00216 1.01229 D10 -3.14054 0.00001 0.00076 0.00139 0.00215 -3.13838 D11 -0.94175 0.00000 -0.00033 -0.00119 -0.00152 -0.94327 D12 -2.97228 -0.00001 -0.00035 -0.00121 -0.00155 -2.97383 D13 1.22784 -0.00003 -0.00023 -0.00137 -0.00160 1.22624 D14 -3.09073 0.00001 -0.00026 -0.00113 -0.00139 -3.09212 D15 1.16192 0.00001 -0.00027 -0.00115 -0.00142 1.16050 D16 -0.92114 -0.00001 -0.00016 -0.00132 -0.00148 -0.92262 D17 1.18470 0.00000 -0.00023 -0.00127 -0.00150 1.18320 D18 -0.84583 -0.00001 -0.00025 -0.00129 -0.00154 -0.84737 D19 -2.92890 -0.00003 -0.00013 -0.00146 -0.00159 -2.93048 D20 0.74841 0.00001 0.00009 0.00038 0.00046 0.74887 D21 -2.42578 0.00001 0.00020 0.00043 0.00063 -2.42515 D22 2.91606 -0.00001 0.00017 0.00020 0.00036 2.91643 D23 -0.25813 -0.00001 0.00028 0.00025 0.00053 -0.25759 D24 -1.32702 0.00000 0.00018 0.00034 0.00052 -1.32649 D25 1.78198 0.00001 0.00029 0.00040 0.00069 1.78267 D26 -3.10931 0.00000 -0.00019 0.00018 -0.00001 -3.10932 D27 0.03161 0.00000 -0.00010 0.00005 -0.00005 0.03157 D28 -0.00161 0.00001 -0.00008 0.00024 0.00017 -0.00145 D29 3.13931 0.00000 0.00002 0.00011 0.00013 3.13944 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.004196 0.001800 NO RMS Displacement 0.001198 0.001200 YES Predicted change in Energy=-1.032575D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.779204 4.129629 2.037616 2 1 0 -4.072876 3.407002 2.771121 3 1 0 -3.249703 4.989466 2.402371 4 6 0 -4.061205 3.998604 0.759025 5 1 0 -3.752083 4.772437 0.076452 6 6 0 -4.778100 2.843228 0.095144 7 1 0 -5.636801 3.232424 -0.447922 8 1 0 -4.112042 2.423835 -0.655260 9 6 0 -5.249360 1.704742 1.024260 10 1 0 -4.418406 1.333876 1.613393 11 1 0 -5.583348 0.885888 0.390911 12 6 0 -6.397553 2.102789 1.923760 13 1 0 -7.174428 2.678861 1.450273 14 6 0 -6.516084 1.769407 3.191641 15 1 0 -7.369933 2.057262 3.774634 16 1 0 -5.764209 1.193642 3.700478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070730 0.000000 3 H 1.073656 1.821478 0.000000 4 C 1.315860 2.097298 2.083490 0.000000 5 H 2.064002 3.037855 2.389432 1.077163 0.000000 6 C 2.534920 2.824188 3.502232 1.513132 2.185156 7 H 3.230099 3.583096 4.112128 2.127499 2.489732 8 H 3.205012 3.564862 4.083528 2.117235 2.486142 9 C 3.011367 2.708012 4.085001 2.596895 3.542729 10 H 2.899101 2.399496 3.918124 2.821048 3.824902 11 H 4.060595 3.781923 5.131396 3.484454 4.307862 12 C 3.313125 2.796984 4.297783 3.226336 4.187849 13 H 3.738615 3.448833 4.652832 3.451333 4.240623 14 C 3.793802 2.971165 4.654135 4.112587 5.134422 15 H 4.495027 3.701273 5.239963 4.879588 5.842736 16 H 3.914764 2.936541 4.734565 4.406833 5.476311 6 7 8 9 10 6 C 0.000000 7 H 1.088008 0.000000 8 H 1.087488 1.738303 0.000000 9 C 1.543209 2.156675 2.152064 0.000000 10 H 2.170853 3.055813 2.535480 1.084022 0.000000 11 H 2.137073 2.492535 2.371602 1.087750 1.747067 12 C 2.552394 2.734903 3.460922 1.511916 2.145829 13 H 2.757857 2.504770 3.725119 2.199154 3.071034 14 C 3.709714 4.019947 4.583268 2.511237 2.660980 15 H 4.568806 4.713251 5.511097 3.490796 3.729044 16 H 4.085582 4.624077 4.818245 2.772802 2.487323 11 12 13 14 15 11 H 0.000000 12 C 2.119765 0.000000 13 H 2.620789 1.076839 0.000000 14 C 3.081346 1.316327 2.071928 0.000000 15 H 4.001698 2.091251 2.413972 1.073219 0.000000 16 H 3.328762 2.093896 3.042698 1.075052 1.824744 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 -1.443283 1.380936 -0.160452 2 1 0 -0.481915 1.609128 -0.572959 3 1 0 -2.119606 2.206791 -0.045179 4 6 0 -1.786843 0.165937 0.209998 5 1 0 -2.763979 0.008775 0.635187 6 6 0 -0.956885 -1.093889 0.093478 7 1 0 -0.871103 -1.546429 1.079181 8 1 0 -1.510941 -1.803519 -0.516503 9 6 0 0.456002 -0.930371 -0.505278 10 1 0 0.399825 -0.435163 -1.467939 11 1 0 0.851643 -1.928221 -0.681248 12 6 0 1.412593 -0.199071 0.409065 13 1 0 1.368818 -0.487067 1.445754 14 6 0 2.285686 0.706838 0.022087 15 1 0 2.961030 1.173110 0.713679 16 1 0 2.362611 1.020317 -1.003365 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6984293 2.3985968 1.8685704 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 220.9172487882 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\pm3412\downloads\Physical Computational\Gauche6 optimisation\gauche6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000117 0.000030 0.000121 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4723362. 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) = -231.689160167 A.U. after 7 cycles NFock= 7 Conv=0.84D-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 -0.000003731 0.000004019 -0.000027743 2 1 -0.000010896 -0.000017791 0.000007227 3 1 0.000008055 -0.000002716 -0.000010977 4 6 -0.000018911 0.000019004 0.000033007 5 1 0.000003520 -0.000005780 -0.000001013 6 6 0.000000634 -0.000024454 0.000008751 7 1 -0.000001198 0.000005241 0.000003639 8 1 0.000015323 -0.000009850 -0.000009508 9 6 0.000008009 0.000019596 -0.000026081 10 1 0.000005724 0.000008209 0.000018697 11 1 -0.000001197 0.000004922 -0.000001161 12 6 -0.000022189 0.000004668 0.000012248 13 1 0.000002320 0.000000842 0.000006774 14 6 0.000020859 -0.000008988 -0.000013361 15 1 -0.000002697 0.000003699 0.000001646 16 1 -0.000003626 -0.000000622 -0.000002145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033007 RMS 0.000012527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000033656 RMS 0.000010764 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -9.20D-08 DEPred=-1.03D-07 R= 8.91D-01 Trust test= 8.91D-01 RLast= 6.85D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00170 0.00244 0.00516 0.01593 0.02035 Eigenvalues --- 0.02692 0.02805 0.02879 0.03784 0.04264 Eigenvalues --- 0.04923 0.05234 0.05422 0.09664 0.09960 Eigenvalues --- 0.12930 0.13541 0.14643 0.15966 0.16005 Eigenvalues --- 0.16028 0.16074 0.16203 0.21398 0.21710 Eigenvalues --- 0.22847 0.25997 0.28340 0.28878 0.35272 Eigenvalues --- 0.36677 0.37179 0.37223 0.37230 0.37231 Eigenvalues --- 0.37235 0.37281 0.37433 0.37805 0.41029 Eigenvalues --- 0.54329 0.69888 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.48962549D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92159 0.25132 -0.22795 0.05427 0.00077 Iteration 1 RMS(Cart)= 0.00044548 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02339 0.00002 0.00000 0.00003 0.00003 2.02342 R2 2.02892 0.00000 0.00000 0.00000 0.00000 2.02891 R3 2.48662 -0.00003 0.00000 -0.00002 -0.00002 2.48660 R4 2.03554 0.00000 0.00000 -0.00001 -0.00001 2.03553 R5 2.85941 -0.00001 -0.00001 0.00000 0.00000 2.85940 R6 2.05604 0.00000 0.00000 0.00000 0.00000 2.05603 R7 2.05505 0.00002 0.00000 0.00002 0.00002 2.05507 R8 2.91624 -0.00003 -0.00002 -0.00003 -0.00005 2.91620 R9 2.04850 0.00001 0.00000 0.00002 0.00001 2.04852 R10 2.05555 0.00000 0.00000 -0.00001 -0.00002 2.05553 R11 2.85711 0.00001 0.00001 0.00002 0.00003 2.85714 R12 2.03493 0.00000 0.00000 -0.00001 -0.00001 2.03492 R13 2.48750 -0.00001 0.00000 0.00000 0.00000 2.48750 R14 2.02809 0.00000 0.00000 0.00001 0.00001 2.02810 R15 2.03155 0.00000 0.00000 -0.00001 -0.00001 2.03155 A1 2.02976 0.00001 0.00001 0.00006 0.00007 2.02983 A2 2.14084 -0.00001 -0.00001 -0.00002 -0.00003 2.14081 A3 2.11244 -0.00001 0.00000 -0.00003 -0.00003 2.11241 A4 2.07452 0.00001 0.00001 0.00003 0.00003 2.07456 A5 2.21917 -0.00002 -0.00002 -0.00007 -0.00009 2.21907 A6 1.98940 0.00001 0.00001 0.00004 0.00005 1.98946 A7 1.89630 0.00000 0.00000 0.00000 0.00000 1.89630 A8 1.88288 0.00001 0.00000 0.00003 0.00003 1.88291 A9 2.03068 -0.00002 -0.00002 -0.00008 -0.00010 2.03057 A10 1.85138 0.00000 0.00003 0.00004 0.00006 1.85145 A11 1.90012 0.00001 0.00001 0.00001 0.00002 1.90013 A12 1.89439 0.00000 -0.00001 0.00002 0.00001 1.89439 A13 1.92358 0.00000 0.00000 -0.00002 -0.00002 1.92356 A14 1.87399 -0.00001 -0.00003 0.00003 0.00000 1.87400 A15 1.97782 0.00002 -0.00002 0.00008 0.00005 1.97787 A16 1.86947 0.00001 0.00002 0.00005 0.00006 1.86954 A17 1.92717 -0.00002 0.00001 -0.00012 -0.00011 1.92706 A18 1.88748 0.00000 0.00002 0.00000 0.00002 1.88750 A19 2.01211 0.00002 0.00001 0.00006 0.00007 2.01218 A20 2.18310 -0.00003 -0.00001 -0.00009 -0.00010 2.18300 A21 2.08753 0.00001 0.00000 0.00003 0.00003 2.08756 A22 2.12579 0.00000 -0.00001 -0.00001 -0.00002 2.12577 A23 2.12770 0.00000 -0.00001 0.00001 0.00000 2.12770 A24 2.02970 0.00000 0.00001 0.00000 0.00001 2.02971 D1 3.12150 0.00000 0.00011 0.00009 0.00019 3.12169 D2 -0.03586 -0.00001 -0.00010 -0.00010 -0.00019 -0.03605 D3 -0.00094 0.00000 0.00010 -0.00015 -0.00005 -0.00100 D4 3.12488 -0.00001 -0.00010 -0.00033 -0.00044 3.12444 D5 2.16916 0.00000 0.00020 0.00007 0.00026 2.16943 D6 -2.11419 0.00001 0.00023 0.00013 0.00036 -2.11384 D7 0.01832 0.00000 0.00020 0.00012 0.00032 0.01864 D8 -0.98754 -0.00001 0.00000 -0.00011 -0.00010 -0.98765 D9 1.01229 0.00000 0.00004 -0.00005 -0.00001 1.01227 D10 -3.13838 0.00000 0.00001 -0.00006 -0.00005 -3.13843 D11 -0.94327 0.00000 0.00014 -0.00031 -0.00016 -0.94343 D12 -2.97383 0.00000 0.00014 -0.00037 -0.00023 -2.97406 D13 1.22624 -0.00001 0.00014 -0.00043 -0.00029 1.22596 D14 -3.09212 0.00001 0.00016 -0.00026 -0.00010 -3.09222 D15 1.16050 0.00000 0.00015 -0.00031 -0.00016 1.16034 D16 -0.92262 0.00000 0.00015 -0.00037 -0.00022 -0.92284 D17 1.18320 0.00000 0.00013 -0.00031 -0.00019 1.18301 D18 -0.84737 0.00000 0.00012 -0.00037 -0.00025 -0.84762 D19 -2.93048 -0.00001 0.00012 -0.00043 -0.00031 -2.93079 D20 0.74887 0.00000 -0.00016 -0.00069 -0.00085 0.74802 D21 -2.42515 0.00000 -0.00009 -0.00075 -0.00085 -2.42600 D22 2.91643 0.00000 -0.00017 -0.00075 -0.00092 2.91550 D23 -0.25759 0.00000 -0.00010 -0.00082 -0.00092 -0.25851 D24 -1.32649 0.00000 -0.00013 -0.00077 -0.00090 -1.32739 D25 1.78267 0.00000 -0.00006 -0.00083 -0.00090 1.78178 D26 -3.10932 0.00000 0.00006 -0.00019 -0.00013 -3.10944 D27 0.03157 0.00000 -0.00006 0.00002 -0.00004 0.03153 D28 -0.00145 0.00000 0.00013 -0.00026 -0.00012 -0.00157 D29 3.13944 0.00000 0.00001 -0.00005 -0.00004 3.13940 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001953 0.001800 NO RMS Displacement 0.000445 0.001200 YES Predicted change in Energy=-2.541031D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.779401 4.129726 2.037469 2 1 0 -4.073072 3.407042 2.770942 3 1 0 -3.249741 4.989480 2.402181 4 6 0 -4.061383 3.998718 0.758880 5 1 0 -3.752142 4.772469 0.076278 6 6 0 -4.778036 2.843162 0.095059 7 1 0 -5.636701 3.232178 -0.448189 8 1 0 -4.111799 2.423655 -0.655137 9 6 0 -5.249296 1.704883 1.024389 10 1 0 -4.418333 1.334163 1.613614 11 1 0 -5.583320 0.885923 0.391211 12 6 0 -6.397419 2.103086 1.923938 13 1 0 -7.173958 2.679809 1.450705 14 6 0 -6.516192 1.769062 3.191629 15 1 0 -7.369885 2.057129 3.774749 16 1 0 -5.764656 1.192609 3.700181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070746 0.000000 3 H 1.073653 1.821529 0.000000 4 C 1.315852 2.097286 2.083461 0.000000 5 H 2.064009 3.037861 2.389419 1.077156 0.000000 6 C 2.534853 2.824055 3.502168 1.513130 2.185186 7 H 3.230116 3.583060 4.112213 2.127493 2.489804 8 H 3.204885 3.564627 4.083355 2.117264 2.486211 9 C 3.011111 2.707637 4.084741 2.596789 3.542664 10 H 2.898803 2.399050 3.917753 2.820964 3.824808 11 H 4.060363 3.781535 5.131157 3.484389 4.307857 12 C 3.312730 2.796481 4.297425 3.226119 4.187713 13 H 3.737588 3.447809 4.651812 3.450545 4.239940 14 C 3.794054 2.971328 4.654462 4.112872 5.134767 15 H 4.495039 3.701198 5.240058 4.879694 5.842929 16 H 3.915674 2.937457 4.735592 4.407566 5.477069 6 7 8 9 10 6 C 0.000000 7 H 1.088006 0.000000 8 H 1.087498 1.738351 0.000000 9 C 1.543185 2.156664 2.152055 0.000000 10 H 2.170823 3.055800 2.535387 1.084029 0.000000 11 H 2.137047 2.492460 2.371674 1.087741 1.747107 12 C 2.552433 2.735056 3.460991 1.511933 2.145770 13 H 2.757698 2.504809 3.725185 2.199215 3.070956 14 C 3.709935 4.020260 4.583361 2.511189 2.660879 15 H 4.568988 4.713584 5.511203 3.490767 3.728920 16 H 4.085908 4.624413 4.818320 2.772703 2.487244 11 12 13 14 15 11 H 0.000000 12 C 2.119788 0.000000 13 H 2.621199 1.076834 0.000000 14 C 3.080994 1.316327 2.071939 0.000000 15 H 4.001484 2.091244 2.413980 1.073222 0.000000 16 H 3.328096 2.093895 3.042703 1.075049 1.824752 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 -1.443118 1.380949 -0.160521 2 1 0 -0.481676 1.608942 -0.573008 3 1 0 -2.119441 2.206843 -0.045554 4 6 0 -1.786856 0.166042 0.210034 5 1 0 -2.764087 0.008989 0.635027 6 6 0 -0.957047 -1.093870 0.093413 7 1 0 -0.871399 -1.546545 1.079063 8 1 0 -1.511084 -1.803348 -0.516781 9 6 0 0.455885 -0.930285 -0.505153 10 1 0 0.399791 -0.435026 -1.467801 11 1 0 0.851603 -1.928105 -0.681060 12 6 0 1.412366 -0.198853 0.409229 13 1 0 1.367998 -0.486137 1.446085 14 6 0 2.286026 0.706406 0.022007 15 1 0 2.961199 1.172924 0.713605 16 1 0 2.363555 1.019126 -1.003627 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6993269 2.3984479 1.8685902 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 220.9194854238 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\pm3412\downloads\Physical Computational\Gauche6 optimisation\gauche6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000043 0.000022 0.000049 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4723362. 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) = -231.689160194 A.U. after 7 cycles NFock= 7 Conv=0.95D-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 0.000009006 -0.000001585 -0.000017165 2 1 -0.000007360 -0.000001699 0.000003545 3 1 -0.000003720 0.000002639 -0.000001406 4 6 0.000007200 -0.000003845 0.000019323 5 1 -0.000003314 0.000000803 -0.000002173 6 6 -0.000011389 -0.000008846 0.000015801 7 1 -0.000001530 -0.000000396 -0.000002382 8 1 0.000009197 -0.000002643 -0.000005864 9 6 0.000002513 0.000013258 -0.000019119 10 1 0.000003850 0.000000843 0.000006221 11 1 0.000000116 -0.000002102 -0.000001433 12 6 -0.000014977 -0.000000237 0.000008740 13 1 0.000002350 0.000002945 0.000005747 14 6 0.000012716 0.000004849 -0.000010608 15 1 -0.000003627 -0.000004423 0.000000527 16 1 -0.000001031 0.000000439 0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019323 RMS 0.000007647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017899 RMS 0.000005098 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -2.77D-08 DEPred=-2.54D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 2.42D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00173 0.00208 0.00492 0.01737 0.02033 Eigenvalues --- 0.02703 0.02843 0.03511 0.03958 0.04360 Eigenvalues --- 0.04946 0.05155 0.05394 0.09689 0.10024 Eigenvalues --- 0.12859 0.13505 0.14533 0.15901 0.16022 Eigenvalues --- 0.16050 0.16076 0.16292 0.20598 0.21845 Eigenvalues --- 0.22477 0.26133 0.28530 0.28856 0.35352 Eigenvalues --- 0.36687 0.37187 0.37224 0.37230 0.37232 Eigenvalues --- 0.37254 0.37263 0.37319 0.37751 0.39983 Eigenvalues --- 0.54279 0.67652 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.83995228D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.18042 -0.07127 -0.26214 0.09974 0.05324 Iteration 1 RMS(Cart)= 0.00039902 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02342 0.00001 0.00001 0.00001 0.00002 2.02343 R2 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 R3 2.48660 -0.00002 -0.00002 0.00001 -0.00001 2.48659 R4 2.03553 0.00000 -0.00001 0.00001 0.00000 2.03553 R5 2.85940 0.00000 0.00000 0.00000 0.00000 2.85940 R6 2.05603 0.00000 0.00000 0.00000 0.00001 2.05604 R7 2.05507 0.00001 0.00001 0.00001 0.00002 2.05510 R8 2.91620 -0.00002 -0.00003 -0.00004 -0.00007 2.91613 R9 2.04852 0.00001 0.00001 0.00001 0.00002 2.04854 R10 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 R11 2.85714 0.00001 0.00002 0.00002 0.00004 2.85718 R12 2.03492 0.00000 0.00000 0.00000 -0.00001 2.03491 R13 2.48750 -0.00001 -0.00001 0.00000 -0.00001 2.48749 R14 2.02810 0.00000 0.00000 0.00001 0.00001 2.02810 R15 2.03155 0.00000 0.00000 0.00000 0.00000 2.03155 A1 2.02983 0.00000 0.00003 0.00000 0.00003 2.02985 A2 2.14081 0.00000 -0.00001 0.00000 -0.00001 2.14080 A3 2.11241 0.00000 -0.00002 0.00000 -0.00002 2.11239 A4 2.07456 0.00000 0.00000 0.00002 0.00001 2.07457 A5 2.21907 0.00000 0.00000 0.00001 0.00000 2.21908 A6 1.98946 -0.00001 0.00001 -0.00002 -0.00002 1.98944 A7 1.89630 0.00000 0.00000 0.00002 0.00002 1.89632 A8 1.88291 0.00000 -0.00001 -0.00001 -0.00002 1.88289 A9 2.03057 0.00000 -0.00002 0.00001 -0.00001 2.03056 A10 1.85145 0.00000 0.00005 -0.00004 0.00000 1.85145 A11 1.90013 0.00000 0.00000 0.00002 0.00002 1.90016 A12 1.89439 0.00000 -0.00002 0.00001 -0.00001 1.89438 A13 1.92356 0.00000 -0.00003 0.00001 -0.00003 1.92354 A14 1.87400 0.00000 0.00000 0.00001 0.00001 1.87400 A15 1.97787 0.00001 0.00004 0.00003 0.00007 1.97795 A16 1.86954 0.00000 0.00003 -0.00002 0.00001 1.86955 A17 1.92706 -0.00001 -0.00007 0.00000 -0.00007 1.92699 A18 1.88750 0.00000 0.00003 -0.00003 0.00001 1.88751 A19 2.01218 0.00001 0.00004 0.00004 0.00007 2.01226 A20 2.18300 -0.00001 -0.00005 -0.00004 -0.00009 2.18291 A21 2.08756 0.00000 0.00001 0.00001 0.00002 2.08757 A22 2.12577 0.00000 -0.00001 0.00002 0.00001 2.12578 A23 2.12770 0.00000 0.00000 0.00000 0.00001 2.12771 A24 2.02971 0.00000 0.00001 -0.00002 -0.00001 2.02970 D1 3.12169 -0.00001 -0.00010 -0.00004 -0.00014 3.12155 D2 -0.03605 0.00000 -0.00009 0.00001 -0.00008 -0.03614 D3 -0.00100 0.00000 -0.00004 0.00011 0.00008 -0.00092 D4 3.12444 0.00000 -0.00003 0.00016 0.00013 3.12458 D5 2.16943 0.00000 -0.00015 0.00008 -0.00007 2.16936 D6 -2.11384 0.00000 -0.00010 0.00003 -0.00006 -2.11390 D7 0.01864 0.00000 -0.00014 0.00003 -0.00011 0.01854 D8 -0.98765 0.00000 -0.00014 0.00013 -0.00001 -0.98766 D9 1.01227 0.00000 -0.00008 0.00008 -0.00001 1.01226 D10 -3.13843 0.00000 -0.00013 0.00008 -0.00005 -3.13848 D11 -0.94343 0.00000 0.00001 -0.00020 -0.00019 -0.94362 D12 -2.97406 0.00000 -0.00001 -0.00019 -0.00020 -2.97425 D13 1.22596 0.00000 -0.00007 -0.00018 -0.00025 1.22570 D14 -3.09222 0.00000 0.00002 -0.00025 -0.00023 -3.09245 D15 1.16034 0.00000 0.00000 -0.00023 -0.00024 1.16010 D16 -0.92284 0.00000 -0.00007 -0.00023 -0.00029 -0.92313 D17 1.18301 0.00000 -0.00003 -0.00021 -0.00024 1.18277 D18 -0.84762 0.00000 -0.00005 -0.00019 -0.00025 -0.84787 D19 -2.93079 0.00000 -0.00012 -0.00019 -0.00030 -2.93109 D20 0.74802 0.00000 -0.00003 -0.00057 -0.00059 0.74743 D21 -2.42600 0.00000 -0.00003 -0.00050 -0.00053 -2.42652 D22 2.91550 0.00000 -0.00009 -0.00054 -0.00063 2.91487 D23 -0.25851 0.00000 -0.00009 -0.00047 -0.00056 -0.25908 D24 -1.32739 0.00000 -0.00007 -0.00058 -0.00065 -1.32804 D25 1.78178 0.00000 -0.00007 -0.00051 -0.00058 1.78119 D26 -3.10944 0.00000 0.00003 0.00007 0.00010 -3.10934 D27 0.03153 0.00000 -0.00001 -0.00002 -0.00003 0.03149 D28 -0.00157 0.00001 0.00003 0.00015 0.00018 -0.00140 D29 3.13940 0.00000 -0.00001 0.00005 0.00004 3.13944 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001585 0.001800 YES RMS Displacement 0.000399 0.001200 YES Predicted change in Energy=-7.443385D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0707 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0737 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3159 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0772 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5131 -DE/DX = 0.0 ! ! R6 R(6,7) 1.088 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0875 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5432 -DE/DX = 0.0 ! ! R9 R(9,10) 1.084 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0877 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5119 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3163 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0732 -DE/DX = 0.0 ! ! R15 R(14,16) 1.075 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3006 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.6592 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.032 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.8633 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.1435 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.9875 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.6497 -DE/DX = 0.0 ! ! A8 A(4,6,8) 107.883 -DE/DX = 0.0 ! ! A9 A(4,6,9) 116.3432 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.0802 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.8696 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.5407 -DE/DX = 0.0 ! ! A13 A(6,9,10) 110.2121 -DE/DX = 0.0 ! ! A14 A(6,9,11) 107.3721 -DE/DX = 0.0 ! ! A15 A(6,9,12) 113.3239 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.1165 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.4124 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.1459 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.2897 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.0764 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6082 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.7978 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.9082 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.294 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 178.8599 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -2.0656 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.057 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.0174 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 124.2991 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -121.1139 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 1.0683 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -56.588 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 57.9989 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -179.8189 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -54.0545 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -170.401 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 70.2421 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -177.1711 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 66.4824 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -52.8746 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 67.7815 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -48.565 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -167.922 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 42.8584 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -138.9994 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 167.0461 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -14.8117 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -76.0539 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 102.0883 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -178.158 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 1.8064 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.0901 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.8743 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.779401 4.129726 2.037469 2 1 0 -4.073072 3.407042 2.770942 3 1 0 -3.249741 4.989480 2.402181 4 6 0 -4.061383 3.998718 0.758880 5 1 0 -3.752142 4.772469 0.076278 6 6 0 -4.778036 2.843162 0.095059 7 1 0 -5.636701 3.232178 -0.448189 8 1 0 -4.111799 2.423655 -0.655137 9 6 0 -5.249296 1.704883 1.024389 10 1 0 -4.418333 1.334163 1.613614 11 1 0 -5.583320 0.885923 0.391211 12 6 0 -6.397419 2.103086 1.923938 13 1 0 -7.173958 2.679809 1.450705 14 6 0 -6.516192 1.769062 3.191629 15 1 0 -7.369885 2.057129 3.774749 16 1 0 -5.764656 1.192609 3.700181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070746 0.000000 3 H 1.073653 1.821529 0.000000 4 C 1.315852 2.097286 2.083461 0.000000 5 H 2.064009 3.037861 2.389419 1.077156 0.000000 6 C 2.534853 2.824055 3.502168 1.513130 2.185186 7 H 3.230116 3.583060 4.112213 2.127493 2.489804 8 H 3.204885 3.564627 4.083355 2.117264 2.486211 9 C 3.011111 2.707637 4.084741 2.596789 3.542664 10 H 2.898803 2.399050 3.917753 2.820964 3.824808 11 H 4.060363 3.781535 5.131157 3.484389 4.307857 12 C 3.312730 2.796481 4.297425 3.226119 4.187713 13 H 3.737588 3.447809 4.651812 3.450545 4.239940 14 C 3.794054 2.971328 4.654462 4.112872 5.134767 15 H 4.495039 3.701198 5.240058 4.879694 5.842929 16 H 3.915674 2.937457 4.735592 4.407566 5.477069 6 7 8 9 10 6 C 0.000000 7 H 1.088006 0.000000 8 H 1.087498 1.738351 0.000000 9 C 1.543185 2.156664 2.152055 0.000000 10 H 2.170823 3.055800 2.535387 1.084029 0.000000 11 H 2.137047 2.492460 2.371674 1.087741 1.747107 12 C 2.552433 2.735056 3.460991 1.511933 2.145770 13 H 2.757698 2.504809 3.725185 2.199215 3.070956 14 C 3.709935 4.020260 4.583361 2.511189 2.660879 15 H 4.568988 4.713584 5.511203 3.490767 3.728920 16 H 4.085908 4.624413 4.818320 2.772703 2.487244 11 12 13 14 15 11 H 0.000000 12 C 2.119788 0.000000 13 H 2.621199 1.076834 0.000000 14 C 3.080994 1.316327 2.071939 0.000000 15 H 4.001484 2.091244 2.413980 1.073222 0.000000 16 H 3.328096 2.093895 3.042703 1.075049 1.824752 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 -1.443118 1.380949 -0.160521 2 1 0 -0.481676 1.608942 -0.573008 3 1 0 -2.119441 2.206843 -0.045554 4 6 0 -1.786856 0.166042 0.210034 5 1 0 -2.764087 0.008989 0.635027 6 6 0 -0.957047 -1.093870 0.093413 7 1 0 -0.871399 -1.546545 1.079063 8 1 0 -1.511084 -1.803348 -0.516781 9 6 0 0.455885 -0.930285 -0.505153 10 1 0 0.399791 -0.435026 -1.467801 11 1 0 0.851603 -1.928105 -0.681060 12 6 0 1.412366 -0.198853 0.409229 13 1 0 1.367998 -0.486137 1.446085 14 6 0 2.286026 0.706406 0.022007 15 1 0 2.961199 1.172924 0.713605 16 1 0 2.363555 1.019126 -1.003627 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6993269 2.3984479 1.8685902 ********************************************************************** 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 -- -11.17270 -11.17042 -11.16953 -11.16832 -11.15539 Alpha occ. eigenvalues -- -11.15113 -1.09934 -1.04625 -0.97693 -0.87551 Alpha occ. eigenvalues -- -0.76396 -0.73576 -0.65624 -0.63294 -0.61760 Alpha occ. eigenvalues -- -0.57447 -0.55080 -0.54387 -0.48577 -0.47725 Alpha occ. eigenvalues -- -0.46971 -0.36523 -0.35144 Alpha virt. eigenvalues -- 0.18784 0.19986 0.27426 0.29062 0.30543 Alpha virt. eigenvalues -- 0.32663 0.34770 0.35550 0.36305 0.37388 Alpha virt. eigenvalues -- 0.39140 0.39763 0.42509 0.50953 0.52383 Alpha virt. eigenvalues -- 0.59569 0.61771 0.87422 0.88868 0.92699 Alpha virt. eigenvalues -- 0.96031 0.97483 1.02560 1.02893 1.05967 Alpha virt. eigenvalues -- 1.08890 1.09455 1.11625 1.12304 1.14122 Alpha virt. eigenvalues -- 1.20393 1.23742 1.29958 1.34395 1.34917 Alpha virt. eigenvalues -- 1.37244 1.37800 1.39579 1.41214 1.43921 Alpha virt. eigenvalues -- 1.45567 1.48266 1.57867 1.63411 1.67193 Alpha virt. eigenvalues -- 1.73037 1.77552 2.02164 2.05141 2.26913 Alpha virt. eigenvalues -- 2.57189 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207922 0.394875 0.396974 0.547568 -0.045006 -0.069264 2 H 0.394875 0.450804 -0.021079 -0.048625 0.002184 -0.003630 3 H 0.396974 -0.021079 0.469747 -0.052781 -0.002798 0.002569 4 C 0.547568 -0.048625 -0.052781 5.253979 0.404300 0.263887 5 H -0.045006 0.002184 -0.002798 0.404300 0.466370 -0.042545 6 C -0.069264 -0.003630 0.002569 0.263887 -0.042545 5.439355 7 H 0.001096 0.000062 -0.000053 -0.049252 -0.000601 0.382863 8 H 0.000785 0.000054 -0.000055 -0.050225 -0.000552 0.388649 9 C -0.002012 -0.001656 -0.000002 -0.071118 0.002197 0.254156 10 H 0.001615 0.000412 -0.000025 -0.001169 0.000004 -0.039255 11 H -0.000061 0.000124 0.000000 0.003429 -0.000030 -0.046788 12 C -0.003289 0.001545 0.000031 0.004360 -0.000058 -0.084714 13 H -0.000007 0.000087 0.000000 0.000289 -0.000009 -0.000976 14 C -0.001601 0.002507 0.000015 0.000093 0.000000 0.001825 15 H 0.000009 0.000011 0.000000 0.000000 0.000000 -0.000067 16 H -0.000025 0.000276 0.000000 -0.000004 0.000000 0.000025 7 8 9 10 11 12 1 C 0.001096 0.000785 -0.002012 0.001615 -0.000061 -0.003289 2 H 0.000062 0.000054 -0.001656 0.000412 0.000124 0.001545 3 H -0.000053 -0.000055 -0.000002 -0.000025 0.000000 0.000031 4 C -0.049252 -0.050225 -0.071118 -0.001169 0.003429 0.004360 5 H -0.000601 -0.000552 0.002197 0.000004 -0.000030 -0.000058 6 C 0.382863 0.388649 0.254156 -0.039255 -0.046788 -0.084714 7 H 0.519208 -0.029128 -0.043154 0.003137 -0.000897 -0.002435 8 H -0.029128 0.507667 -0.040381 -0.001613 -0.002448 0.003671 9 C -0.043154 -0.040381 5.445808 0.390943 0.388919 0.264599 10 H 0.003137 -0.001613 0.390943 0.491462 -0.023219 -0.049037 11 H -0.000897 -0.002448 0.388919 -0.023219 0.501123 -0.050420 12 C -0.002435 0.003671 0.264599 -0.049037 -0.050420 5.271361 13 H 0.002458 -0.000016 -0.040475 0.002113 0.000517 0.398271 14 C 0.000102 -0.000045 -0.079077 0.001949 -0.000591 0.546574 15 H 0.000000 0.000000 0.002574 0.000043 -0.000070 -0.050908 16 H 0.000003 0.000000 -0.001588 0.002021 0.000127 -0.055821 13 14 15 16 1 C -0.000007 -0.001601 0.000009 -0.000025 2 H 0.000087 0.002507 0.000011 0.000276 3 H 0.000000 0.000015 0.000000 0.000000 4 C 0.000289 0.000093 0.000000 -0.000004 5 H -0.000009 0.000000 0.000000 0.000000 6 C -0.000976 0.001825 -0.000067 0.000025 7 H 0.002458 0.000102 0.000000 0.000003 8 H -0.000016 -0.000045 0.000000 0.000000 9 C -0.040475 -0.079077 0.002574 -0.001588 10 H 0.002113 0.001949 0.000043 0.002021 11 H 0.000517 -0.000591 -0.000070 0.000127 12 C 0.398271 0.546574 -0.050908 -0.055821 13 H 0.456267 -0.039816 -0.002193 0.002297 14 C -0.039816 5.197699 0.396764 0.400337 15 H -0.002193 0.396764 0.465348 -0.021718 16 H 0.002297 0.400337 -0.021718 0.472056 Mulliken charges: 1 1 C -0.429580 2 H 0.222048 3 H 0.207459 4 C -0.204731 5 H 0.216547 6 C -0.446090 7 H 0.216591 8 H 0.223636 9 C -0.469732 10 H 0.220618 11 H 0.230286 12 C -0.193730 13 H 0.221195 14 C -0.426736 15 H 0.210205 16 H 0.202014 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000072 4 C 0.011815 6 C -0.005863 9 C -0.018828 12 C 0.027465 14 C -0.014518 Electronic spatial extent (au): = 702.2756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1282 Y= -0.5198 Z= 0.0289 Tot= 0.5361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0996 YY= -37.8957 ZZ= -38.9861 XY= 1.4893 XZ= -0.7018 YZ= -0.9637 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4391 YY= 0.7648 ZZ= -0.3256 XY= 1.4893 XZ= -0.7018 YZ= -0.9637 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.2968 YYY= 0.1520 ZZZ= 0.6316 XYY= -1.6947 XXY= 5.1649 XXZ= 4.5843 XZZ= 4.2983 YZZ= -1.6715 YYZ= -1.5585 XYZ= -0.5775 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.4518 YYYY= -260.9330 ZZZZ= -88.6587 XXXY= 16.2402 XXXZ= -5.0997 YYYX= -5.9736 YYYZ= -0.4108 ZZZX= -0.1218 ZZZY= -3.3122 XXYY= -137.9695 XXZZ= -116.5451 YYZZ= -60.3666 XXYZ= 2.5620 YYXZ= 0.1668 ZZXY= 5.1063 N-N= 2.209194854238D+02 E-N=-9.800679986383D+02 KE= 2.312718288444D+02 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RHF|3-21G|C6H10|PM3412|20-Jan-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||gauche6 optimisation||0,1|C,-3.7794009281,4.1297257889,2.0374689977|H,-4.07307 24264,3.4070421784,2.770941982|H,-3.2497414819,4.9894799032,2.40218085 34|C,-4.0613831671,3.998718055,0.7588803746|H,-3.7521419824,4.77246869 2,0.0762780596|C,-4.7780364744,2.8431617486,0.0950587028|H,-5.63670080 46,3.2321782011,-0.4481894043|H,-4.1117988024,2.4236554005,-0.65513690 08|C,-5.2492963611,1.7048828102,1.02438897|H,-4.418332789,1.3341626963 ,1.6136136202|H,-5.5833197014,0.8859228759,0.3912108239|C,-6.397419378 4,2.1030864209,1.9239384641|H,-7.1739576662,2.6798090273,1.4507045421| C,-6.5161915838,1.7690616846,3.1916285061|H,-7.3698851661,2.057128939, 3.7747490169|H,-5.7646555566,1.192608528,3.7001806619||Version=EM64W-G 09RevD.01|State=1-A|HF=-231.6891602|RMSD=9.487e-009|RMSF=7.647e-006|Di pole=-0.0155622,-0.0601516,-0.2015629|Quadrupole=-0.8322975,-0.7460402 ,1.5783377,-0.2701987,0.2227894,-0.5127097|PG=C01 [X(C6H10)]||@ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 20 14:08:13 2015.