Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4800. 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-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\mini mise step 75.chk Default route: MaxDisk=10GB -------------------------------------- # opt rhf/3-21g scrf geom=connectivity -------------------------------------- 1/14=-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=1,16=1,25=1,30=1,70=2201,71=1,72=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,70=2205,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; --------------- OPT_75step_Boat --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.27312 0.94805 -0.12356 C -1.65233 -0.18149 -0.39684 C -0.68051 -0.87821 0.52447 C 0.73657 -0.99048 -0.10222 C 1.37737 0.36374 -0.28176 C 2.47421 0.75867 0.333 H -2.95495 1.40181 -0.81813 H -1.82374 -0.67103 -1.34106 H 0.86876 1.03489 -0.9515 H 3.00722 0.11792 1.01307 H 2.88533 1.73923 0.18143 H -2.12564 1.46446 0.80764 H -0.61257 -0.34908 1.46795 H -1.04176 -1.88232 0.72921 H 0.65112 -1.48766 -1.06482 H 1.35828 -1.60967 0.5347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3175 estimate D2E/DX2 ! ! R2 R(1,6) 4.773 estimate D2E/DX2 ! ! R3 R(1,7) 1.0739 estimate D2E/DX2 ! ! R4 R(1,12) 1.075 estimate D2E/DX2 ! ! R5 R(2,3) 1.5095 estimate D2E/DX2 ! ! R6 R(2,8) 1.0773 estimate D2E/DX2 ! ! R7 R(3,4) 1.5535 estimate D2E/DX2 ! ! R8 R(3,13) 1.0839 estimate D2E/DX2 ! ! R9 R(3,14) 1.0866 estimate D2E/DX2 ! ! R10 R(4,5) 1.5089 estimate D2E/DX2 ! ! R11 R(4,15) 1.0868 estimate D2E/DX2 ! ! R12 R(4,16) 1.0842 estimate D2E/DX2 ! ! R13 R(5,6) 1.3179 estimate D2E/DX2 ! ! R14 R(5,9) 1.076 estimate D2E/DX2 ! ! R15 R(6,10) 1.0757 estimate D2E/DX2 ! ! R16 R(6,11) 1.074 estimate D2E/DX2 ! ! A1 A(2,1,6) 61.1304 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.82 estimate D2E/DX2 ! ! A3 A(2,1,12) 121.7943 estimate D2E/DX2 ! ! A4 A(6,1,7) 135.2465 estimate D2E/DX2 ! ! A5 A(6,1,12) 78.4477 estimate D2E/DX2 ! ! A6 A(7,1,12) 116.3857 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.9204 estimate D2E/DX2 ! ! A8 A(1,2,8) 119.7615 estimate D2E/DX2 ! ! A9 A(3,2,8) 115.3177 estimate D2E/DX2 ! ! A10 A(2,3,4) 111.987 estimate D2E/DX2 ! ! A11 A(2,3,13) 110.2619 estimate D2E/DX2 ! ! A12 A(2,3,14) 109.1164 estimate D2E/DX2 ! ! A13 A(4,3,13) 109.2231 estimate D2E/DX2 ! ! A14 A(4,3,14) 108.2096 estimate D2E/DX2 ! ! A15 A(13,3,14) 107.936 estimate D2E/DX2 ! ! A16 A(3,4,5) 111.748 estimate D2E/DX2 ! ! A17 A(3,4,15) 108.5811 estimate D2E/DX2 ! ! A18 A(3,4,16) 109.1081 estimate D2E/DX2 ! ! A19 A(5,4,15) 109.7904 estimate D2E/DX2 ! ! A20 A(5,4,16) 109.8105 estimate D2E/DX2 ! ! A21 A(15,4,16) 107.706 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.533 estimate D2E/DX2 ! ! A23 A(4,5,9) 115.6671 estimate D2E/DX2 ! ! A24 A(6,5,9) 119.7907 estimate D2E/DX2 ! ! A25 A(1,6,5) 30.6279 estimate D2E/DX2 ! ! A26 A(1,6,10) 125.2358 estimate D2E/DX2 ! ! A27 A(1,6,11) 109.33 estimate D2E/DX2 ! ! A28 A(5,6,10) 121.9225 estimate D2E/DX2 ! ! A29 A(5,6,11) 121.758 estimate D2E/DX2 ! ! A30 A(10,6,11) 116.3195 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 52.1448 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -127.5898 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.8968 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.1622 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -0.2061 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -179.9408 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 32.3305 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -62.1237 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 152.4863 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -75.0701 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -169.5243 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 45.0856 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 168.9474 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 74.4932 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -70.8968 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -118.3549 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 3.4848 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 121.8686 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 61.3902 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -176.77 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -58.3862 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 65.8642 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -55.3794 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -172.5106 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -56.569 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -177.8126 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 65.0562 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -173.8297 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 64.9267 estimate D2E/DX2 ! ! D30 D(14,3,4,16) -52.2045 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 116.3214 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -62.5699 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -123.1383 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 57.9704 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -4.8976 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 176.2112 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -105.5325 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 0.8467 estimate D2E/DX2 ! ! D39 D(4,5,6,11) -179.1888 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 73.316 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 179.6951 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -0.3404 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.273125 0.948053 -0.123561 2 6 0 -1.652328 -0.181489 -0.396841 3 6 0 -0.680511 -0.878213 0.524467 4 6 0 0.736566 -0.990480 -0.102217 5 6 0 1.377374 0.363736 -0.281755 6 6 0 2.474214 0.758672 0.333004 7 1 0 -2.954949 1.401807 -0.818127 8 1 0 -1.823741 -0.671027 -1.341063 9 1 0 0.868759 1.034895 -0.951502 10 1 0 3.007224 0.117924 1.013066 11 1 0 2.885334 1.739226 0.181430 12 1 0 -2.125641 1.464457 0.807640 13 1 0 -0.612568 -0.349081 1.467949 14 1 0 -1.041759 -1.882321 0.729211 15 1 0 0.651123 -1.487663 -1.064823 16 1 0 1.358283 -1.609667 0.534699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317550 0.000000 3 C 2.508308 1.509523 0.000000 4 C 3.580029 2.539308 1.553526 0.000000 5 C 3.700350 3.080521 2.535216 1.508897 0.000000 6 C 4.773001 4.294755 3.559261 2.503671 1.317938 7 H 1.073871 2.093115 3.489143 4.456776 4.487127 8 H 2.075013 1.077304 2.197749 2.862161 3.527039 9 H 3.250301 2.853615 2.870314 2.200206 1.075967 10 H 5.464716 4.877388 3.851027 2.761938 2.096043 11 H 5.227683 4.961242 4.436655 3.485535 2.092954 12 H 1.074969 2.093786 2.767072 3.879019 3.830076 13 H 2.640627 2.141642 1.083862 2.167251 2.743983 14 H 3.202265 2.129229 1.086579 2.156176 3.452395 15 H 3.920448 2.730966 2.161138 1.086785 2.137361 16 H 4.490252 3.459948 2.166059 1.084244 2.135715 6 7 8 9 10 6 C 0.000000 7 H 5.586997 0.000000 8 H 4.828970 2.418623 0.000000 9 H 2.074546 3.843586 3.211150 0.000000 10 H 1.075705 6.367820 5.431629 3.045225 0.000000 11 H 1.074003 5.934801 5.504788 2.417890 1.826225 12 H 4.677828 1.826142 3.044398 3.499362 5.310523 13 H 3.470366 3.711940 3.075896 3.156495 3.678031 14 H 4.415188 4.103663 2.522848 3.871049 4.525021 15 H 3.213035 4.627489 2.620717 2.534463 3.527994 16 H 2.625835 5.431674 3.811143 3.072805 2.435654 11 12 13 14 15 11 H 0.000000 12 H 5.057421 0.000000 13 H 4.272175 2.452410 0.000000 14 H 5.370077 3.518788 1.755211 0.000000 15 H 4.117967 4.464476 3.050937 2.498032 0.000000 16 H 3.697535 4.654295 2.518787 2.423299 1.753120 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.265298 -0.973193 0.139136 2 6 0 1.683059 0.128995 -0.287615 3 6 0 0.652810 0.916780 0.484811 4 6 0 -0.710051 0.977673 -0.258388 5 6 0 -1.353730 -0.383387 -0.358210 6 6 0 -2.500044 -0.710744 0.203717 7 1 0 2.992317 -1.495601 -0.453935 8 1 0 1.933494 0.524934 -1.257718 9 1 0 -0.804301 -1.118722 -0.919560 10 1 0 -3.075008 -0.004538 0.776283 11 1 0 -2.911742 -1.698653 0.114154 12 1 0 2.039353 -1.397271 1.100731 13 1 0 0.505039 0.480697 1.466011 14 1 0 1.011015 1.933535 0.621016 15 1 0 -0.543799 1.380013 -1.254171 16 1 0 -1.370420 1.658859 0.266478 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8411072 1.9549439 1.6776703 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 217.7561557379 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.265298 -0.973193 0.139136 2 C 2 1.9255 1.100 1.683059 0.128995 -0.287615 3 C 3 1.9255 1.100 0.652810 0.916780 0.484811 4 C 4 1.9255 1.100 -0.710051 0.977673 -0.258388 5 C 5 1.9255 1.100 -1.353730 -0.383387 -0.358210 6 C 6 1.9255 1.100 -2.500044 -0.710744 0.203717 7 H 7 1.4430 1.100 2.992317 -1.495601 -0.453935 8 H 8 1.4430 1.100 1.933494 0.524934 -1.257718 9 H 9 1.4430 1.100 -0.804301 -1.118722 -0.919560 10 H 10 1.4430 1.100 -3.075008 -0.004538 0.776283 11 H 11 1.4430 1.100 -2.911742 -1.698653 0.114154 12 H 12 1.4430 1.100 2.039353 -1.397271 1.100731 13 H 13 1.4430 1.100 0.505039 0.480697 1.466011 14 H 14 1.4430 1.100 1.011015 1.933535 0.621016 15 H 15 1.4430 1.100 -0.543799 1.380013 -1.254171 16 H 16 1.4430 1.100 -1.370420 1.658859 0.266478 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8667057. 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. Inv3: Mode=1 IEnd= 5062203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 1070. Iteration 1 A*A^-1 deviation from orthogonality is 4.31D-15 for 1070 276. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1034. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-12 for 880 867. Error on total polarization charges = 0.00557 SCF Done: E(RHF) = -231.695241973 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0018 ********************************************************************** 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 -- -11.17477 -11.17270 -11.16859 -11.16842 -11.15925 Alpha occ. eigenvalues -- -11.15780 -1.10120 -1.05235 -0.97862 -0.86685 Alpha occ. eigenvalues -- -0.76850 -0.74819 -0.65530 -0.63767 -0.60148 Alpha occ. eigenvalues -- -0.59793 -0.55085 -0.52235 -0.50799 -0.47560 Alpha occ. eigenvalues -- -0.46540 -0.37346 -0.35652 Alpha virt. eigenvalues -- 0.18190 0.19065 0.29273 0.30092 0.30590 Alpha virt. eigenvalues -- 0.31042 0.33389 0.36261 0.36448 0.37456 Alpha virt. eigenvalues -- 0.38320 0.38730 0.43567 0.50355 0.52574 Alpha virt. eigenvalues -- 0.59704 0.60437 0.86224 0.87525 0.94131 Alpha virt. eigenvalues -- 0.94510 0.96437 1.00883 1.02740 1.03991 Alpha virt. eigenvalues -- 1.08581 1.09730 1.11244 1.11749 1.13858 Alpha virt. eigenvalues -- 1.17009 1.19332 1.29329 1.31521 1.34724 Alpha virt. eigenvalues -- 1.34845 1.38395 1.39639 1.40393 1.43412 Alpha virt. eigenvalues -- 1.44768 1.53530 1.59492 1.63751 1.65015 Alpha virt. eigenvalues -- 1.74089 1.76385 2.00483 2.08589 2.32584 Alpha virt. eigenvalues -- 2.48692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.227230 0.534178 -0.079576 0.000592 0.000256 0.000054 2 C 0.534178 5.309279 0.267348 -0.090490 -0.000517 0.000180 3 C -0.079576 0.267348 5.457876 0.249798 -0.091417 0.000497 4 C 0.000592 -0.090490 0.249798 5.467930 0.261139 -0.080426 5 C 0.000256 -0.000517 -0.091417 0.261139 5.314078 0.535802 6 C 0.000054 0.000180 0.000497 -0.080426 0.535802 5.228968 7 H 0.395458 -0.051502 0.002529 -0.000071 0.000004 0.000000 8 H -0.040415 0.396915 -0.039124 -0.000005 0.000158 0.000001 9 H 0.001405 0.004045 -0.001356 -0.038604 0.395229 -0.039911 10 H 0.000000 -0.000001 0.000016 -0.001567 -0.054322 0.399066 11 H 0.000000 0.000001 -0.000069 0.002579 -0.051928 0.396056 12 H 0.399086 -0.054479 -0.001576 -0.000003 0.000067 0.000005 13 H 0.001998 -0.049615 0.388858 -0.041531 -0.000225 0.001036 14 H 0.001003 -0.048157 0.386709 -0.044201 0.004101 -0.000028 15 H 0.000152 -0.001263 -0.047389 0.384305 -0.047686 0.001025 16 H -0.000049 0.003480 -0.037308 0.394131 -0.050292 0.001850 7 8 9 10 11 12 1 C 0.395458 -0.040415 0.001405 0.000000 0.000000 0.399086 2 C -0.051502 0.396915 0.004045 -0.000001 0.000001 -0.054479 3 C 0.002529 -0.039124 -0.001356 0.000016 -0.000069 -0.001576 4 C -0.000071 -0.000005 -0.038604 -0.001567 0.002579 -0.000003 5 C 0.000004 0.000158 0.395229 -0.054322 -0.051928 0.000067 6 C 0.000000 0.000001 -0.039911 0.399066 0.396056 0.000005 7 H 0.457310 -0.001886 0.000029 0.000000 0.000000 -0.020471 8 H -0.001886 0.446162 0.000071 0.000000 0.000000 0.002176 9 H 0.000029 0.000071 0.440460 0.002127 -0.001806 0.000031 10 H 0.000000 0.000000 0.002127 0.460495 -0.020798 0.000000 11 H 0.000000 0.000000 -0.001806 -0.020798 0.459159 0.000000 12 H -0.020471 0.002176 0.000031 0.000000 0.000000 0.458021 13 H 0.000058 0.002149 0.000272 0.000058 -0.000011 0.002210 14 H -0.000060 -0.000581 0.000010 -0.000001 0.000001 0.000057 15 H 0.000001 0.001864 -0.000299 0.000067 -0.000062 0.000005 16 H 0.000001 -0.000034 0.002113 0.002254 0.000057 0.000000 13 14 15 16 1 C 0.001998 0.001003 0.000152 -0.000049 2 C -0.049615 -0.048157 -0.001263 0.003480 3 C 0.388858 0.386709 -0.047389 -0.037308 4 C -0.041531 -0.044201 0.384305 0.394131 5 C -0.000225 0.004101 -0.047686 -0.050292 6 C 0.001036 -0.000028 0.001025 0.001850 7 H 0.000058 -0.000060 0.000001 0.000001 8 H 0.002149 -0.000581 0.001864 -0.000034 9 H 0.000272 0.000010 -0.000299 0.002113 10 H 0.000058 -0.000001 0.000067 0.002254 11 H -0.000011 0.000001 -0.000062 0.000057 12 H 0.002210 0.000057 0.000005 0.000000 13 H 0.490217 -0.021562 0.003101 -0.000879 14 H -0.021562 0.494608 -0.000643 -0.002084 15 H 0.003101 -0.000643 0.503535 -0.022386 16 H -0.000879 -0.002084 -0.022386 0.482361 Mulliken charges: 1 1 C -0.441373 2 C -0.219402 3 C -0.455815 4 C -0.463575 5 C -0.214446 6 C -0.444174 7 H 0.218601 8 H 0.232548 9 H 0.236184 10 H 0.212608 11 H 0.216820 12 H 0.214870 13 H 0.223866 14 H 0.230829 15 H 0.225673 16 H 0.226785 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007902 2 C 0.013146 3 C -0.001120 4 C -0.011116 5 C 0.021738 6 C -0.014746 Electronic spatial extent (au): = 766.8616 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1551 Y= 0.4598 Z= -0.1039 Tot= 0.4962 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.2384 YY= -37.2622 ZZ= -38.7990 XY= -0.7865 XZ= -2.3738 YZ= -0.0845 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4719 YY= 1.5044 ZZ= -0.0325 XY= -0.7865 XZ= -2.3738 YZ= -0.0845 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.1995 YYY= 0.1604 ZZZ= -0.2737 XYY= -0.0754 XXY= -5.1865 XXZ= 1.5357 XZZ= 3.6305 YZZ= 0.8077 YYZ= -0.0353 XYZ= -1.9555 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -760.2844 YYYY= -214.1158 ZZZZ= -91.9760 XXXY= -10.2988 XXXZ= -32.7044 YYYX= 3.0565 YYYZ= 1.6438 ZZZX= -3.2561 ZZZY= -2.8589 XXYY= -145.9655 XXZZ= -142.4557 YYZZ= -51.2290 XXYZ= 1.5818 YYXZ= 0.1969 ZZXY= -3.2887 N-N= 2.177561557379D+02 E-N=-9.738028064383D+02 KE= 2.312773927421D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000062565 -0.000076570 -0.000055653 2 6 -0.000048649 0.000012018 -0.000010117 3 6 -0.000025189 0.000031671 0.000003927 4 6 -0.000021579 0.000052917 -0.000000875 5 6 0.000335172 0.000327904 0.000252588 6 6 -0.000151959 -0.000339624 -0.000190899 7 1 -0.000001105 -0.000015896 0.000006157 8 1 0.000007483 -0.000005253 0.000009385 9 1 0.000212207 -0.000188994 0.000307945 10 1 -0.000235080 0.000185592 -0.000319439 11 1 0.000017592 -0.000028521 0.000016390 12 1 -0.000018466 -0.000017209 -0.000018317 13 1 0.000000680 0.000000562 -0.000008304 14 1 0.000003234 0.000011937 0.000000190 15 1 0.000001236 0.000025038 0.000028828 16 1 -0.000013013 0.000024429 -0.000021808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339624 RMS 0.000133231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000672744 RMS 0.000106663 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00415 0.00951 0.01328 0.01872 0.02078 Eigenvalues --- 0.02124 0.02518 0.02656 0.03233 0.03617 Eigenvalues --- 0.04071 0.05049 0.05476 0.06631 0.07193 Eigenvalues --- 0.08904 0.09166 0.09202 0.09726 0.12022 Eigenvalues --- 0.13404 0.13972 0.14541 0.15298 0.15998 Eigenvalues --- 0.16000 0.18349 0.26435 0.29930 0.30788 Eigenvalues --- 0.35187 0.35211 0.35486 0.35532 0.36322 Eigenvalues --- 0.36486 0.36518 0.36609 0.36729 0.36745 Eigenvalues --- 0.57745 0.61023 RFO step: Lambda=-6.64702828D-06 EMin= 4.14913891D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00322669 RMS(Int)= 0.00000357 Iteration 2 RMS(Cart)= 0.00000428 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48981 -0.00011 0.00000 -0.00010 -0.00010 2.48971 R2 9.01966 0.00009 0.00000 0.01269 0.01269 9.03235 R3 2.02932 -0.00001 0.00000 -0.00002 -0.00002 2.02930 R4 2.03140 -0.00003 0.00000 -0.00007 -0.00007 2.03132 R5 2.85259 0.00002 0.00000 0.00005 0.00005 2.85264 R6 2.03581 -0.00001 0.00000 -0.00002 -0.00002 2.03579 R7 2.93574 0.00001 0.00000 0.00033 0.00033 2.93607 R8 2.04820 -0.00001 0.00000 -0.00002 -0.00002 2.04818 R9 2.05334 -0.00001 0.00000 -0.00003 -0.00003 2.05330 R10 2.85140 -0.00002 0.00000 0.00003 0.00003 2.85143 R11 2.05373 -0.00004 0.00000 -0.00011 -0.00011 2.05362 R12 2.04892 -0.00003 0.00000 -0.00010 -0.00010 2.04883 R13 2.49054 -0.00067 0.00000 -0.00106 -0.00105 2.48949 R14 2.03328 -0.00041 0.00000 -0.00113 -0.00113 2.03216 R15 2.03279 -0.00043 0.00000 -0.00117 -0.00117 2.03162 R16 2.02957 -0.00002 0.00000 -0.00006 -0.00006 2.02951 A1 1.06693 -0.00008 0.00000 -0.00116 -0.00116 1.06576 A2 2.12616 0.00005 0.00000 0.00011 0.00011 2.12627 A3 2.12571 -0.00003 0.00000 -0.00016 -0.00016 2.12555 A4 2.36050 0.00000 0.00000 0.00051 0.00051 2.36101 A5 1.36917 0.00005 0.00000 0.00025 0.00025 1.36942 A6 2.03131 -0.00002 0.00000 0.00005 0.00005 2.03137 A7 2.18027 -0.00002 0.00000 -0.00043 -0.00043 2.17985 A8 2.09023 0.00002 0.00000 0.00028 0.00028 2.09051 A9 2.01267 0.00000 0.00000 0.00014 0.00014 2.01282 A10 1.95454 0.00000 0.00000 0.00041 0.00042 1.95496 A11 1.92443 0.00005 0.00000 0.00013 0.00013 1.92456 A12 1.90444 -0.00005 0.00000 -0.00034 -0.00034 1.90410 A13 1.90630 -0.00001 0.00000 0.00008 0.00008 1.90638 A14 1.88861 0.00001 0.00000 -0.00024 -0.00024 1.88837 A15 1.88384 0.00000 0.00000 -0.00007 -0.00007 1.88377 A16 1.95037 0.00016 0.00000 0.00094 0.00094 1.95131 A17 1.89510 -0.00011 0.00000 -0.00030 -0.00030 1.89480 A18 1.90430 0.00002 0.00000 -0.00005 -0.00005 1.90425 A19 1.91620 0.00000 0.00000 -0.00015 -0.00015 1.91606 A20 1.91656 -0.00010 0.00000 -0.00035 -0.00036 1.91620 A21 1.87982 0.00002 0.00000 -0.00012 -0.00012 1.87970 A22 2.17351 0.00008 0.00000 0.00069 0.00069 2.17420 A23 2.01877 0.00003 0.00000 0.00009 0.00009 2.01886 A24 2.09074 -0.00011 0.00000 -0.00079 -0.00079 2.08995 A25 0.53456 -0.00009 0.00000 -0.00276 -0.00276 0.53180 A26 2.18578 -0.00003 0.00000 0.00036 0.00036 2.18613 A27 1.90817 0.00007 0.00000 0.00084 0.00084 1.90901 A28 2.12795 -0.00002 0.00000 -0.00057 -0.00056 2.12738 A29 2.12508 0.00003 0.00000 0.00009 0.00009 2.12517 A30 2.03016 0.00000 0.00000 0.00048 0.00048 2.03063 D1 0.91010 0.00004 0.00000 -0.00157 -0.00157 0.90853 D2 -2.22686 0.00003 0.00000 -0.00058 -0.00058 -2.22745 D3 3.13979 0.00000 0.00000 -0.00140 -0.00140 3.13839 D4 0.00283 0.00000 0.00000 -0.00041 -0.00041 0.00242 D5 -0.00360 0.00001 0.00000 -0.00077 -0.00076 -0.00436 D6 -3.14056 0.00001 0.00000 0.00022 0.00022 -3.14034 D7 0.56427 0.00000 0.00000 0.00195 0.00195 0.56622 D8 -1.08426 0.00006 0.00000 0.00529 0.00529 -1.07897 D9 2.66139 -0.00001 0.00000 0.00225 0.00225 2.66364 D10 -1.31022 0.00000 0.00000 0.00295 0.00295 -1.30727 D11 -2.95876 0.00006 0.00000 0.00629 0.00629 -2.95246 D12 0.78689 0.00000 0.00000 0.00325 0.00325 0.79014 D13 2.94869 -0.00002 0.00000 0.00249 0.00249 2.95118 D14 1.30015 0.00003 0.00000 0.00583 0.00583 1.30598 D15 -1.23738 -0.00003 0.00000 0.00279 0.00279 -1.23460 D16 -2.06568 -0.00001 0.00000 -0.00067 -0.00067 -2.06635 D17 0.06082 0.00001 0.00000 -0.00020 -0.00020 0.06062 D18 2.12701 0.00001 0.00000 -0.00041 -0.00041 2.12660 D19 1.07146 0.00000 0.00000 -0.00162 -0.00162 1.06984 D20 -3.08522 0.00002 0.00000 -0.00115 -0.00115 -3.08637 D21 -1.01903 0.00002 0.00000 -0.00136 -0.00136 -1.02039 D22 1.14955 0.00009 0.00000 0.00475 0.00475 1.15430 D23 -0.96655 0.00006 0.00000 0.00454 0.00454 -0.96201 D24 -3.01088 0.00008 0.00000 0.00488 0.00488 -3.00600 D25 -0.98732 0.00003 0.00000 0.00426 0.00426 -0.98306 D26 -3.10342 0.00000 0.00000 0.00405 0.00405 -3.09937 D27 1.13544 0.00002 0.00000 0.00439 0.00439 1.13983 D28 -3.03390 0.00003 0.00000 0.00443 0.00443 -3.02947 D29 1.13318 0.00000 0.00000 0.00422 0.00422 1.13740 D30 -0.91114 0.00002 0.00000 0.00456 0.00456 -0.90658 D31 2.03019 0.00011 0.00000 0.00158 0.00158 2.03178 D32 -1.09205 0.00009 0.00000 0.00251 0.00251 -1.08954 D33 -2.14917 0.00008 0.00000 0.00172 0.00172 -2.14745 D34 1.01177 0.00006 0.00000 0.00264 0.00264 1.01442 D35 -0.08548 0.00004 0.00000 0.00127 0.00127 -0.08421 D36 3.07547 0.00002 0.00000 0.00219 0.00219 3.07766 D37 -1.84189 0.00001 0.00000 -0.00041 -0.00041 -1.84230 D38 0.01478 -0.00003 0.00000 0.00077 0.00077 0.01555 D39 -3.12743 0.00001 0.00000 0.00100 0.00100 -3.12644 D40 1.27961 0.00003 0.00000 -0.00136 -0.00136 1.27824 D41 3.13627 0.00000 0.00000 -0.00018 -0.00018 3.13609 D42 -0.00594 0.00004 0.00000 0.00005 0.00005 -0.00589 Item Value Threshold Converged? Maximum Force 0.000673 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.009816 0.001800 NO RMS Displacement 0.003227 0.001200 NO Predicted change in Energy=-3.325273D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.276379 0.946212 -0.124848 2 6 0 -1.654245 -0.182806 -0.396996 3 6 0 -0.680660 -0.876310 0.524917 4 6 0 0.736294 -0.988615 -0.102474 5 6 0 1.379411 0.364778 -0.280071 6 6 0 2.477590 0.756824 0.332951 7 1 0 -2.958529 1.398694 -0.819904 8 1 0 -1.824930 -0.673740 -1.340614 9 1 0 0.870777 1.038456 -0.946308 10 1 0 3.010737 0.113717 1.009692 11 1 0 2.889351 1.737349 0.183165 12 1 0 -2.129205 1.463715 0.805745 13 1 0 -0.612670 -0.345341 1.467351 14 1 0 -1.040656 -1.880399 0.731852 15 1 0 0.649834 -1.484005 -1.065850 16 1 0 1.357534 -1.609701 0.532968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317497 0.000000 3 C 2.508008 1.509550 0.000000 4 C 3.580538 2.539832 1.553702 0.000000 5 C 3.704992 3.084898 2.536178 1.508911 0.000000 6 C 4.779714 4.299743 3.560691 2.503650 1.317381 7 H 1.073858 2.093120 3.488965 4.457091 4.492007 8 H 2.075124 1.077295 2.197861 2.862167 3.531441 9 H 3.253905 2.858140 2.870155 2.199808 1.075371 10 H 5.471181 4.881470 3.852476 2.761366 2.094693 11 H 5.235030 4.966674 4.437678 3.485416 2.092476 12 H 1.074930 2.093611 2.766382 3.879416 3.833673 13 H 2.640290 2.141748 1.083851 2.167454 2.743381 14 H 3.201668 2.128993 1.086561 2.156138 3.452758 15 H 3.918439 2.729334 2.161029 1.086729 2.137225 16 H 4.491185 3.460011 2.166140 1.084193 2.135434 6 7 8 9 10 6 C 0.000000 7 H 5.593966 0.000000 8 H 4.833116 2.418919 0.000000 9 H 2.073082 3.848290 3.217752 0.000000 10 H 1.075086 6.374223 5.433939 3.043108 0.000000 11 H 1.073970 5.942940 5.509963 2.416361 1.825941 12 H 4.684633 1.826128 3.044365 3.500062 5.318185 13 H 3.471503 3.711636 3.076050 3.152976 3.680932 14 H 4.414989 4.103491 2.523138 3.871629 4.524100 15 H 3.212266 4.625011 2.618488 2.534939 3.526252 16 H 2.625828 5.432228 3.809778 3.072120 2.435264 11 12 13 14 15 11 H 0.000000 12 H 5.064424 0.000000 13 H 4.272105 2.451588 0.000000 14 H 5.369741 3.517599 1.755146 0.000000 15 H 4.117353 4.462621 3.050832 2.499323 0.000000 16 H 3.697508 4.655926 2.520592 2.421601 1.752957 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.268464 -0.971871 0.138568 2 6 0 1.685053 0.129880 -0.287549 3 6 0 0.652957 0.914943 0.485233 4 6 0 -0.709594 0.975805 -0.258904 5 6 0 -1.355929 -0.384155 -0.356742 6 6 0 -2.503550 -0.708427 0.202996 7 1 0 2.995871 -1.493368 -0.454804 8 1 0 1.934960 0.526928 -1.257324 9 1 0 -0.806821 -1.121929 -0.914051 10 1 0 -3.078334 0.000085 0.771718 11 1 0 -2.916178 -1.696089 0.115393 12 1 0 2.042630 -1.396768 1.099784 13 1 0 0.504959 0.477260 1.465673 14 1 0 1.009894 1.931878 0.623259 15 1 0 -0.542064 1.375944 -1.255299 16 1 0 -1.369319 1.659012 0.264037 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8595887 1.9505135 1.6752206 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 217.7262744051 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.268464 -0.971871 0.138568 2 C 2 1.9255 1.100 1.685053 0.129880 -0.287549 3 C 3 1.9255 1.100 0.652957 0.914943 0.485233 4 C 4 1.9255 1.100 -0.709594 0.975805 -0.258904 5 C 5 1.9255 1.100 -1.355929 -0.384155 -0.356742 6 C 6 1.9255 1.100 -2.503550 -0.708427 0.202996 7 H 7 1.4430 1.100 2.995871 -1.493368 -0.454804 8 H 8 1.4430 1.100 1.934960 0.526928 -1.257324 9 H 9 1.4430 1.100 -0.806821 -1.121929 -0.914051 10 H 10 1.4430 1.100 -3.078334 0.000085 0.771718 11 H 11 1.4430 1.100 -2.916178 -1.696089 0.115393 12 H 12 1.4430 1.100 2.042630 -1.396768 1.099784 13 H 13 1.4430 1.100 0.504959 0.477260 1.465673 14 H 14 1.4430 1.100 1.009894 1.931878 0.623259 15 H 15 1.4430 1.100 -0.542064 1.375944 -1.255299 16 H 16 1.4430 1.100 -1.369319 1.659012 0.264037 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\minimise step 75.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000091 0.000026 0.000055 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=8669825. 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. Inv3: Mode=1 IEnd= 5070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1068. Iteration 1 A*A^-1 deviation from orthogonality is 3.86D-15 for 1075 287. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 851. Iteration 1 A^-1*A deviation from orthogonality is 3.96D-09 for 867 831. Iteration 2 A*A^-1 deviation from unit magnitude is 5.11D-15 for 269. Iteration 2 A*A^-1 deviation from orthogonality is 4.53D-15 for 1075 287. Iteration 2 A^-1*A deviation from unit magnitude is 1.11D-15 for 639. Iteration 2 A^-1*A deviation from orthogonality is 7.23D-16 for 814 601. Error on total polarization charges = 0.00557 SCF Done: E(RHF) = -231.695246560 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0018 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000077975 -0.000005618 -0.000103718 2 6 0.000162048 0.000076257 -0.000012653 3 6 0.000009677 -0.000008611 -0.000012016 4 6 0.000010595 0.000014467 -0.000015776 5 6 -0.000298680 0.000092448 0.000170873 6 6 0.000205380 -0.000078314 -0.000057519 7 1 -0.000049260 -0.000040181 0.000022355 8 1 -0.000007085 -0.000010099 0.000019895 9 1 -0.000079518 0.000039457 -0.000031278 10 1 0.000063258 -0.000021389 0.000007248 11 1 0.000057190 -0.000031081 -0.000001658 12 1 -0.000019107 0.000011799 -0.000000844 13 1 -0.000010947 0.000001615 -0.000002951 14 1 0.000029360 -0.000016253 0.000011317 15 1 0.000008638 -0.000012022 -0.000008088 16 1 -0.000003574 -0.000012476 0.000014814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298680 RMS 0.000072719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145492 RMS 0.000045537 Search for a local minimum. Step number 2 out of a maximum of 98 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 1 2 DE= -4.59D-06 DEPred=-3.33D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 5.0454D-01 6.9831D-02 Trust test= 1.38D+00 RLast= 2.33D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00289 0.00827 0.01051 0.01734 0.02065 Eigenvalues --- 0.02116 0.02541 0.02562 0.03264 0.03634 Eigenvalues --- 0.04111 0.05045 0.05448 0.06628 0.07195 Eigenvalues --- 0.08905 0.09169 0.09218 0.09637 0.11950 Eigenvalues --- 0.13366 0.14035 0.14568 0.15388 0.15997 Eigenvalues --- 0.16307 0.18411 0.26222 0.30014 0.30722 Eigenvalues --- 0.35192 0.35212 0.35490 0.35532 0.36319 Eigenvalues --- 0.36494 0.36609 0.36727 0.36745 0.40860 Eigenvalues --- 0.60415 0.72548 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-7.71428726D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.61294 -0.61294 Iteration 1 RMS(Cart)= 0.00541223 RMS(Int)= 0.00001180 Iteration 2 RMS(Cart)= 0.00001395 RMS(Int)= 0.00000406 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48971 -0.00001 -0.00006 0.00005 -0.00001 2.48970 R2 9.03235 0.00007 0.00778 0.01284 0.02061 9.05296 R3 2.02930 0.00000 -0.00002 0.00000 -0.00002 2.02928 R4 2.03132 0.00000 -0.00005 -0.00001 -0.00005 2.03127 R5 2.85264 0.00001 0.00003 0.00004 0.00008 2.85271 R6 2.03579 -0.00001 -0.00001 -0.00005 -0.00006 2.03573 R7 2.93607 -0.00013 0.00020 -0.00025 -0.00004 2.93603 R8 2.04818 0.00000 -0.00001 -0.00002 -0.00003 2.04815 R9 2.05330 0.00001 -0.00002 0.00003 0.00001 2.05331 R10 2.85143 -0.00007 0.00002 -0.00015 -0.00013 2.85130 R11 2.05362 0.00001 -0.00007 0.00003 -0.00003 2.05359 R12 2.04883 0.00001 -0.00006 0.00004 -0.00001 2.04881 R13 2.48949 0.00015 -0.00065 0.00022 -0.00042 2.48907 R14 2.03216 0.00008 -0.00069 0.00013 -0.00056 2.03160 R15 2.03162 0.00005 -0.00072 -0.00001 -0.00073 2.03089 R16 2.02951 -0.00001 -0.00004 -0.00004 -0.00008 2.02943 A1 1.06576 -0.00005 -0.00071 -0.00192 -0.00264 1.06312 A2 2.12627 0.00005 0.00007 -0.00001 0.00006 2.12633 A3 2.12555 -0.00003 -0.00010 -0.00008 -0.00018 2.12537 A4 2.36101 0.00003 0.00031 0.00123 0.00154 2.36255 A5 1.36942 0.00004 0.00015 0.00072 0.00087 1.37029 A6 2.03137 -0.00002 0.00003 0.00009 0.00012 2.03149 A7 2.17985 0.00001 -0.00026 0.00008 -0.00018 2.17967 A8 2.09051 0.00000 0.00017 0.00006 0.00023 2.09074 A9 2.01282 -0.00001 0.00009 -0.00013 -0.00005 2.01277 A10 1.95496 -0.00008 0.00025 -0.00014 0.00013 1.95508 A11 1.92456 0.00002 0.00008 0.00004 0.00012 1.92468 A12 1.90410 0.00004 -0.00021 0.00028 0.00006 1.90417 A13 1.90638 0.00005 0.00005 0.00027 0.00032 1.90670 A14 1.88837 -0.00002 -0.00015 -0.00043 -0.00058 1.88779 A15 1.88377 -0.00001 -0.00004 -0.00003 -0.00007 1.88370 A16 1.95131 0.00000 0.00057 0.00018 0.00076 1.95207 A17 1.89480 -0.00004 -0.00018 -0.00015 -0.00034 1.89446 A18 1.90425 0.00003 -0.00003 -0.00002 -0.00005 1.90420 A19 1.91606 0.00001 -0.00009 0.00003 -0.00006 1.91600 A20 1.91620 -0.00001 -0.00022 0.00003 -0.00020 1.91600 A21 1.87970 0.00000 -0.00007 -0.00009 -0.00016 1.87954 A22 2.17420 -0.00007 0.00042 -0.00048 -0.00005 2.17415 A23 2.01886 0.00000 0.00005 0.00000 0.00005 2.01891 A24 2.08995 0.00007 -0.00049 0.00050 0.00001 2.08996 A25 0.53180 -0.00012 -0.00169 -0.00453 -0.00621 0.52559 A26 2.18613 0.00005 0.00022 0.00120 0.00140 2.18753 A27 1.90901 0.00005 0.00051 0.00144 0.00196 1.91096 A28 2.12738 0.00006 -0.00035 -0.00017 -0.00050 2.12688 A29 2.12517 0.00000 0.00005 -0.00001 0.00004 2.12520 A30 2.03063 -0.00006 0.00029 0.00018 0.00047 2.03110 D1 0.90853 0.00006 -0.00096 -0.00009 -0.00105 0.90748 D2 -2.22745 0.00001 -0.00036 -0.00114 -0.00150 -2.22894 D3 3.13839 0.00006 -0.00086 0.00071 -0.00015 3.13824 D4 0.00242 0.00001 -0.00025 -0.00035 -0.00060 0.00182 D5 -0.00436 0.00002 -0.00047 0.00095 0.00049 -0.00388 D6 -3.14034 -0.00002 0.00014 -0.00010 0.00004 -3.14030 D7 0.56622 0.00004 0.00119 0.00142 0.00261 0.56883 D8 -1.07897 0.00007 0.00324 0.00639 0.00964 -1.06934 D9 2.66364 0.00002 0.00138 0.00148 0.00286 2.66649 D10 -1.30727 0.00002 0.00181 0.00346 0.00527 -1.30200 D11 -2.95246 0.00005 0.00386 0.00844 0.01230 -2.94016 D12 0.79014 0.00000 0.00199 0.00353 0.00552 0.79567 D13 2.95118 0.00001 0.00152 0.00227 0.00379 2.95496 D14 1.30598 0.00003 0.00357 0.00724 0.01082 1.31680 D15 -1.23460 -0.00002 0.00171 0.00234 0.00404 -1.23056 D16 -2.06635 -0.00005 -0.00041 -0.00131 -0.00172 -2.06807 D17 0.06062 -0.00003 -0.00012 -0.00102 -0.00114 0.05948 D18 2.12660 -0.00001 -0.00025 -0.00087 -0.00112 2.12548 D19 1.06984 -0.00001 -0.00099 -0.00030 -0.00129 1.06856 D20 -3.08637 0.00001 -0.00070 -0.00001 -0.00071 -3.08708 D21 -1.02039 0.00003 -0.00083 0.00015 -0.00068 -1.02107 D22 1.15430 0.00001 0.00291 0.00337 0.00629 1.16058 D23 -0.96201 0.00002 0.00278 0.00331 0.00610 -0.95591 D24 -3.00600 0.00002 0.00299 0.00351 0.00651 -2.99949 D25 -0.98306 0.00000 0.00261 0.00322 0.00583 -0.97723 D26 -3.09937 0.00001 0.00248 0.00316 0.00564 -3.09373 D27 1.13983 0.00002 0.00269 0.00336 0.00605 1.14588 D28 -3.02947 0.00000 0.00271 0.00334 0.00606 -3.02341 D29 1.13740 0.00001 0.00259 0.00329 0.00587 1.14328 D30 -0.90658 0.00001 0.00279 0.00349 0.00628 -0.90030 D31 2.03178 0.00011 0.00097 0.00489 0.00586 2.03764 D32 -1.08954 0.00004 0.00154 0.00365 0.00519 -1.08435 D33 -2.14745 0.00007 0.00105 0.00484 0.00590 -2.14155 D34 1.01442 0.00000 0.00162 0.00361 0.00523 1.01965 D35 -0.08421 0.00007 0.00078 0.00477 0.00555 -0.07866 D36 3.07766 0.00001 0.00134 0.00353 0.00488 3.08254 D37 -1.84230 -0.00007 -0.00025 -0.00303 -0.00329 -1.84559 D38 0.01555 -0.00008 0.00047 -0.00105 -0.00057 0.01498 D39 -3.12644 -0.00005 0.00061 -0.00115 -0.00054 -3.12697 D40 1.27824 0.00000 -0.00083 -0.00176 -0.00259 1.27565 D41 3.13609 -0.00001 -0.00011 0.00023 0.00012 3.13621 D42 -0.00589 0.00001 0.00003 0.00012 0.00016 -0.00574 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.017841 0.001800 NO RMS Displacement 0.005414 0.001200 NO Predicted change in Energy=-3.473033D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.281396 0.943524 -0.127288 2 6 0 -1.656304 -0.184301 -0.397582 3 6 0 -0.680926 -0.873567 0.525679 4 6 0 0.735825 -0.985443 -0.102187 5 6 0 1.381109 0.367272 -0.276481 6 6 0 2.483330 0.753567 0.332450 7 1 0 -2.964620 1.393196 -0.823098 8 1 0 -1.825847 -0.677600 -1.340133 9 1 0 0.870969 1.045090 -0.936867 10 1 0 3.017752 0.105818 1.003117 11 1 0 2.896886 1.733648 0.185033 12 1 0 -2.135133 1.463008 0.802311 13 1 0 -0.613517 -0.340195 1.466780 14 1 0 -1.038764 -1.877873 0.735303 15 1 0 0.648446 -1.478223 -1.066798 16 1 0 1.356443 -1.609093 0.531337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317492 0.000000 3 C 2.507925 1.509590 0.000000 4 C 3.581224 2.539955 1.553678 0.000000 5 C 3.710561 3.089462 2.536756 1.508842 0.000000 6 C 4.790621 4.306868 3.563343 2.503365 1.317160 7 H 1.073849 2.093144 3.488936 4.457682 4.498519 8 H 2.075225 1.077261 2.197841 2.861720 3.536619 9 H 3.256245 2.861702 2.868565 2.199549 1.075077 10 H 5.482749 4.888040 3.855822 2.760388 2.093880 11 H 5.247518 4.974888 4.440084 3.485131 2.092262 12 H 1.074901 2.093478 2.766013 3.880133 3.837759 13 H 2.640228 2.141857 1.083835 2.167654 2.741897 14 H 3.201324 2.129078 1.086564 2.155687 3.452559 15 H 3.915547 2.726528 2.160746 1.086712 2.137111 16 H 4.492606 3.459707 2.166080 1.084186 2.135227 6 7 8 9 10 6 C 0.000000 7 H 5.605763 0.000000 8 H 4.838881 2.419158 0.000000 9 H 2.072646 3.853033 3.225383 0.000000 10 H 1.074700 6.386015 5.437372 3.042113 0.000000 11 H 1.073928 5.957306 5.517649 2.416012 1.825843 12 H 4.696198 1.826165 3.044328 3.498006 5.332403 13 H 3.474691 3.711586 3.076093 3.146463 3.687821 14 H 4.414964 4.103344 2.523408 3.871297 4.523503 15 H 3.210230 4.621545 2.614925 2.536435 3.522407 16 H 2.625183 5.433215 3.807499 3.071806 2.433812 11 12 13 14 15 11 H 0.000000 12 H 5.076957 0.000000 13 H 4.273947 2.451199 0.000000 14 H 5.369844 3.516818 1.755092 0.000000 15 H 4.115663 4.460126 3.050684 2.500793 0.000000 16 H 3.696864 4.658577 2.523073 2.418856 1.752833 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.273499 -0.969482 0.138030 2 6 0 1.687265 0.130893 -0.287753 3 6 0 0.653018 0.912817 0.485415 4 6 0 -0.709015 0.972572 -0.259711 5 6 0 -1.357875 -0.386408 -0.353307 6 6 0 -2.509374 -0.704601 0.201414 7 1 0 3.002238 -1.488976 -0.455450 8 1 0 1.936393 0.529349 -1.257113 9 1 0 -0.807654 -1.128398 -0.903305 10 1 0 -3.085024 0.008618 0.762597 11 1 0 -2.924049 -1.691626 0.116871 12 1 0 2.048214 -1.395409 1.098886 13 1 0 0.505252 0.473667 1.465217 14 1 0 1.007663 1.930349 0.624974 15 1 0 -0.540090 1.368911 -1.257369 16 1 0 -1.368051 1.658769 0.260158 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8899575 1.9441072 1.6716099 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 217.6823511068 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.273499 -0.969482 0.138030 2 C 2 1.9255 1.100 1.687265 0.130893 -0.287753 3 C 3 1.9255 1.100 0.653018 0.912817 0.485415 4 C 4 1.9255 1.100 -0.709015 0.972572 -0.259711 5 C 5 1.9255 1.100 -1.357875 -0.386408 -0.353307 6 C 6 1.9255 1.100 -2.509374 -0.704601 0.201414 7 H 7 1.4430 1.100 3.002238 -1.488976 -0.455450 8 H 8 1.4430 1.100 1.936393 0.529349 -1.257113 9 H 9 1.4430 1.100 -0.807654 -1.128398 -0.903305 10 H 10 1.4430 1.100 -3.085024 0.008618 0.762597 11 H 11 1.4430 1.100 -2.924049 -1.691626 0.116871 12 H 12 1.4430 1.100 2.048214 -1.395409 1.098886 13 H 13 1.4430 1.100 0.505252 0.473667 1.465217 14 H 14 1.4430 1.100 1.007663 1.930349 0.624974 15 H 15 1.4430 1.100 -0.540090 1.368911 -1.257369 16 H 16 1.4430 1.100 -1.368051 1.658769 0.260158 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\minimise step 75.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000413 0.000067 0.000020 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=8683693. 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. Inv3: Mode=1 IEnd= 5109075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 1070. Iteration 1 A*A^-1 deviation from orthogonality is 4.97D-15 for 1070 177. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1042. Iteration 1 A^-1*A deviation from orthogonality is 6.66D-11 for 1137 898. Error on total polarization charges = 0.00557 SCF Done: E(RHF) = -231.695252268 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0018 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000020990 0.000024070 -0.000154695 2 6 0.000207335 0.000074361 0.000066052 3 6 0.000029309 -0.000042669 -0.000037640 4 6 0.000023464 -0.000038511 0.000007467 5 6 -0.000504927 -0.000064240 0.000123980 6 6 0.000256424 0.000092171 -0.000075396 7 1 -0.000069358 -0.000047660 0.000031760 8 1 -0.000009067 -0.000003213 -0.000002164 9 1 -0.000220528 0.000179441 -0.000186296 10 1 0.000258761 -0.000141316 0.000199429 11 1 0.000083426 -0.000012810 0.000009160 12 1 -0.000039677 0.000029257 0.000017091 13 1 -0.000008847 -0.000002757 0.000010219 14 1 -0.000023056 -0.000001280 0.000005262 15 1 0.000022853 -0.000032151 -0.000032425 16 1 0.000014877 -0.000012695 0.000018193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504927 RMS 0.000121005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000496945 RMS 0.000088390 Search for a local minimum. Step number 3 out of a maximum of 98 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 1 2 3 DE= -5.71D-06 DEPred=-3.47D-06 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 3.86D-02 DXNew= 5.0454D-01 1.1571D-01 Trust test= 1.64D+00 RLast= 3.86D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00135 0.00657 0.01024 0.01711 0.02054 Eigenvalues --- 0.02108 0.02494 0.02565 0.03250 0.03626 Eigenvalues --- 0.04054 0.05043 0.05439 0.06625 0.07209 Eigenvalues --- 0.08829 0.09177 0.09252 0.09535 0.11933 Eigenvalues --- 0.13358 0.14068 0.14478 0.15454 0.16006 Eigenvalues --- 0.16317 0.18567 0.26177 0.30026 0.30773 Eigenvalues --- 0.35193 0.35213 0.35492 0.35533 0.36327 Eigenvalues --- 0.36517 0.36609 0.36733 0.36745 0.44083 Eigenvalues --- 0.60476 0.99986 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.32889129D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.80589 -3.85272 1.04683 Iteration 1 RMS(Cart)= 0.01479162 RMS(Int)= 0.00009821 Iteration 2 RMS(Cart)= 0.00011788 RMS(Int)= 0.00003859 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48970 0.00001 0.00008 -0.00011 -0.00001 2.48969 R2 9.05296 0.00006 0.04455 0.01056 0.05506 9.10802 R3 2.02928 0.00000 -0.00002 -0.00001 -0.00003 2.02925 R4 2.03127 0.00002 -0.00007 0.00006 -0.00001 2.03125 R5 2.85271 -0.00003 0.00016 -0.00022 -0.00002 2.85269 R6 2.03573 0.00001 -0.00016 0.00012 -0.00004 2.03569 R7 2.93603 -0.00013 -0.00047 0.00046 0.00003 2.93606 R8 2.04815 0.00001 -0.00006 0.00005 -0.00001 2.04814 R9 2.05331 0.00001 0.00005 -0.00004 0.00001 2.05332 R10 2.85130 -0.00003 -0.00039 0.00043 0.00006 2.85136 R11 2.05359 0.00004 0.00002 0.00010 0.00012 2.05371 R12 2.04881 0.00003 0.00006 -0.00005 0.00001 2.04882 R13 2.48907 0.00050 -0.00007 0.00004 0.00002 2.48909 R14 2.03160 0.00033 -0.00038 0.00028 -0.00010 2.03150 R15 2.03089 0.00034 -0.00082 0.00055 -0.00027 2.03062 R16 2.02943 0.00002 -0.00016 0.00012 -0.00004 2.02939 A1 1.06312 -0.00002 -0.00619 -0.00143 -0.00766 1.05546 A2 2.12633 0.00004 0.00006 0.00003 0.00013 2.12646 A3 2.12537 -0.00001 -0.00034 -0.00002 -0.00037 2.12499 A4 2.36255 0.00003 0.00380 0.00084 0.00461 2.36716 A5 1.37029 0.00004 0.00219 0.00153 0.00375 1.37404 A6 2.03149 -0.00003 0.00028 0.00000 0.00024 2.03173 A7 2.17967 0.00004 -0.00005 0.00046 0.00043 2.18010 A8 2.09074 -0.00002 0.00034 -0.00035 -0.00003 2.09071 A9 2.01277 -0.00001 -0.00028 -0.00010 -0.00039 2.01238 A10 1.95508 -0.00010 -0.00008 0.00025 0.00026 1.95534 A11 1.92468 0.00002 0.00020 0.00021 0.00040 1.92508 A12 1.90417 0.00003 0.00053 -0.00153 -0.00104 1.90313 A13 1.90670 0.00005 0.00081 0.00003 0.00081 1.90751 A14 1.88779 0.00003 -0.00138 0.00122 -0.00018 1.88762 A15 1.88370 -0.00002 -0.00012 -0.00018 -0.00029 1.88341 A16 1.95207 -0.00007 0.00116 0.00048 0.00168 1.95375 A17 1.89446 0.00000 -0.00063 -0.00002 -0.00066 1.89380 A18 1.90420 0.00005 -0.00008 0.00063 0.00054 1.90474 A19 1.91600 0.00001 0.00000 -0.00034 -0.00034 1.91566 A20 1.91600 0.00003 -0.00018 -0.00051 -0.00072 1.91529 A21 1.87954 -0.00002 -0.00033 -0.00026 -0.00059 1.87896 A22 2.17415 -0.00012 -0.00086 -0.00027 -0.00115 2.17300 A23 2.01891 0.00000 0.00005 0.00031 0.00037 2.01927 A24 2.08996 0.00012 0.00086 -0.00003 0.00083 2.09079 A25 0.52559 -0.00011 -0.01455 -0.00420 -0.01872 0.50687 A26 2.18753 0.00011 0.00355 0.00195 0.00530 2.19283 A27 1.91096 0.00004 0.00461 0.00090 0.00553 1.91649 A28 2.12688 0.00011 -0.00082 -0.00019 -0.00085 2.12603 A29 2.12520 -0.00001 0.00001 0.00067 0.00061 2.12581 A30 2.03110 -0.00010 0.00082 -0.00048 0.00025 2.03135 D1 0.90748 0.00007 -0.00130 0.00093 -0.00035 0.90713 D2 -2.22894 0.00002 -0.00359 0.00073 -0.00285 -2.23179 D3 3.13824 0.00008 0.00104 0.00142 0.00247 3.14071 D4 0.00182 0.00003 -0.00125 0.00122 -0.00003 0.00179 D5 -0.00388 0.00001 0.00217 0.00009 0.00228 -0.00159 D6 -3.14030 -0.00004 -0.00013 -0.00011 -0.00022 -3.14052 D7 0.56883 0.00006 0.00528 -0.00019 0.00504 0.57387 D8 -1.06934 0.00007 0.02150 0.00598 0.02750 -1.04183 D9 2.66649 0.00004 0.00567 0.00208 0.00772 2.67421 D10 -1.30200 0.00002 0.01170 0.00127 0.01297 -1.28903 D11 -2.94016 0.00003 0.02792 0.00744 0.03543 -2.90473 D12 0.79567 0.00000 0.01210 0.00355 0.01564 0.81131 D13 2.95496 0.00002 0.00803 -0.00052 0.00746 2.96242 D14 1.31680 0.00003 0.02425 0.00565 0.02992 1.34672 D15 -1.23056 0.00000 0.00842 0.00175 0.01013 -1.22042 D16 -2.06807 -0.00005 -0.00412 -0.00027 -0.00439 -2.07247 D17 0.05948 -0.00004 -0.00300 0.00009 -0.00290 0.05658 D18 2.12548 -0.00004 -0.00271 -0.00094 -0.00365 2.12184 D19 1.06856 0.00000 -0.00192 -0.00008 -0.00199 1.06657 D20 -3.08708 0.00001 -0.00079 0.00028 -0.00049 -3.08757 D21 -1.02107 0.00001 -0.00050 -0.00075 -0.00125 -1.02232 D22 1.16058 -0.00003 0.01267 0.00061 0.01332 1.17390 D23 -0.95591 0.00000 0.01236 0.00074 0.01311 -0.94280 D24 -2.99949 -0.00001 0.01315 0.00072 0.01389 -2.98561 D25 -0.97723 -0.00002 0.01190 0.00016 0.01207 -0.96516 D26 -3.09373 0.00001 0.01159 0.00029 0.01186 -3.08187 D27 1.14588 0.00001 0.01238 0.00026 0.01264 1.15851 D28 -3.02341 -0.00004 0.01237 -0.00033 0.01207 -3.01134 D29 1.14328 -0.00001 0.01206 -0.00020 0.01187 1.15514 D30 -0.90030 -0.00002 0.01285 -0.00022 0.01264 -0.88766 D31 2.03764 0.00010 0.01479 0.00618 0.02095 2.05859 D32 -1.08435 0.00003 0.01195 0.00602 0.01796 -1.06639 D33 -2.14155 0.00006 0.01475 0.00624 0.02099 -2.12056 D34 1.01965 -0.00001 0.01191 0.00608 0.01800 1.03765 D35 -0.07866 0.00006 0.01424 0.00541 0.01964 -0.05902 D36 3.08254 -0.00001 0.01140 0.00525 0.01665 3.09919 D37 -1.84559 -0.00010 -0.00879 -0.00401 -0.01281 -1.85840 D38 0.01498 -0.00009 -0.00241 -0.00037 -0.00278 0.01220 D39 -3.12697 -0.00008 -0.00255 0.00011 -0.00241 -3.12938 D40 1.27565 -0.00003 -0.00585 -0.00385 -0.00971 1.26594 D41 3.13621 -0.00002 0.00052 -0.00020 0.00032 3.13653 D42 -0.00574 -0.00001 0.00038 0.00028 0.00069 -0.00505 Item Value Threshold Converged? Maximum Force 0.000497 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.052123 0.001800 NO RMS Displacement 0.014807 0.001200 NO Predicted change in Energy=-5.527896D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.294207 0.936923 -0.134196 2 6 0 -1.660738 -0.187412 -0.399462 3 6 0 -0.682354 -0.867237 0.527594 4 6 0 0.734860 -0.977172 -0.099614 5 6 0 1.384247 0.374624 -0.265885 6 6 0 2.499369 0.744968 0.329330 7 1 0 -2.980857 1.378418 -0.831842 8 1 0 -1.826726 -0.686214 -1.339723 9 1 0 0.867836 1.063852 -0.909285 10 1 0 3.039313 0.084178 0.982395 11 1 0 2.918095 1.723748 0.188156 12 1 0 -2.151602 1.461319 0.793203 13 1 0 -0.617773 -0.329214 1.466238 14 1 0 -1.036539 -1.871849 0.741937 15 1 0 0.647039 -1.464101 -1.067222 16 1 0 1.354291 -1.606001 0.529951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317490 0.000000 3 C 2.508192 1.509579 0.000000 4 C 3.583323 2.540181 1.553696 0.000000 5 C 3.723512 3.099300 2.538240 1.508874 0.000000 6 C 4.819759 4.325154 3.572376 2.502649 1.317169 7 H 1.073832 2.093201 3.489147 4.459991 4.514647 8 H 2.075188 1.077239 2.197551 2.860813 3.548076 9 H 3.258127 2.866926 2.863008 2.199780 1.075025 10 H 5.515468 4.906503 3.868182 2.758208 2.093277 11 H 5.281203 4.996353 4.448781 3.484867 2.092601 12 H 1.074893 2.093254 2.766118 3.882657 3.847701 13 H 2.641008 2.142130 1.083832 2.168262 2.739292 14 H 3.199771 2.128319 1.086571 2.155576 3.452904 15 H 3.909781 2.720602 2.160318 1.086774 2.136942 16 H 4.496564 3.459277 2.166495 1.084191 2.134743 6 7 8 9 10 6 C 0.000000 7 H 5.637593 0.000000 8 H 4.852743 2.419229 0.000000 9 H 2.073103 3.862303 3.241708 0.000000 10 H 1.074559 6.419420 5.446473 3.041961 0.000000 11 H 1.073906 5.996439 5.536755 2.417313 1.825843 12 H 4.728623 1.826282 3.044144 3.489047 5.373817 13 H 3.487550 3.712323 3.076106 3.129022 3.712045 14 H 4.418215 4.101388 2.522584 3.869304 4.527298 15 H 3.203352 4.614862 2.607466 2.542487 3.510138 16 H 2.622691 5.436427 3.802703 3.071832 2.429137 11 12 13 14 15 11 H 0.000000 12 H 5.112414 0.000000 13 H 4.283750 2.451860 0.000000 14 H 5.373465 3.515110 1.754907 0.000000 15 H 4.110480 4.455520 3.050597 2.504746 0.000000 16 H 3.694528 4.665730 2.529003 2.414888 1.752513 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.286536 -0.963321 0.136957 2 6 0 1.692148 0.132617 -0.288956 3 6 0 0.653963 0.908791 0.484708 4 6 0 -0.707929 0.964104 -0.261055 5 6 0 -1.361732 -0.393329 -0.342410 6 6 0 -2.525356 -0.694524 0.196287 7 1 0 3.019360 -1.477360 -0.456211 8 1 0 1.938594 0.532972 -1.258195 9 1 0 -0.806441 -1.147259 -0.870539 10 1 0 -3.105274 0.032240 0.734975 11 1 0 -2.945813 -1.679816 0.120860 12 1 0 2.064038 -1.390588 1.097859 13 1 0 0.508161 0.468595 1.464330 14 1 0 1.004717 1.927579 0.624987 15 1 0 -0.537427 1.350396 -1.262447 16 1 0 -1.365699 1.657217 0.251200 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9698719 1.9276779 1.6618326 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 217.5493602557 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.286536 -0.963321 0.136957 2 C 2 1.9255 1.100 1.692148 0.132617 -0.288956 3 C 3 1.9255 1.100 0.653963 0.908791 0.484708 4 C 4 1.9255 1.100 -0.707929 0.964104 -0.261055 5 C 5 1.9255 1.100 -1.361732 -0.393329 -0.342410 6 C 6 1.9255 1.100 -2.525356 -0.694524 0.196287 7 H 7 1.4430 1.100 3.019360 -1.477360 -0.456211 8 H 8 1.4430 1.100 1.938594 0.532972 -1.258195 9 H 9 1.4430 1.100 -0.806441 -1.147259 -0.870539 10 H 10 1.4430 1.100 -3.105274 0.032240 0.734975 11 H 11 1.4430 1.100 -2.945813 -1.679816 0.120860 12 H 12 1.4430 1.100 2.064038 -1.390588 1.097859 13 H 13 1.4430 1.100 0.508161 0.468595 1.464330 14 H 14 1.4430 1.100 1.004717 1.927579 0.624987 15 H 15 1.4430 1.100 -0.537427 1.350396 -1.262447 16 H 16 1.4430 1.100 -1.365699 1.657217 0.251200 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\minimise step 75.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001527 0.000130 0.000043 Ang= 0.18 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8669711. 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. Inv3: Mode=1 IEnd= 5070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1295. Iteration 1 A*A^-1 deviation from orthogonality is 6.44D-15 for 1295 441. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1114. Iteration 1 A^-1*A deviation from orthogonality is 3.79D-12 for 1132 894. Error on total polarization charges = 0.00557 SCF Done: E(RHF) = -231.695263491 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0018 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000081862 0.000051452 -0.000113936 2 6 0.000167340 0.000068690 0.000086119 3 6 0.000094252 -0.000030820 -0.000061992 4 6 -0.000048719 -0.000131768 -0.000013294 5 6 -0.000501748 -0.000210746 0.000114720 6 6 0.000124821 0.000202739 -0.000073771 7 1 -0.000032570 -0.000019950 0.000011528 8 1 0.000006747 0.000009181 -0.000029843 9 1 -0.000272306 0.000235064 -0.000215468 10 1 0.000373026 -0.000157249 0.000260262 11 1 0.000057817 -0.000000623 -0.000005958 12 1 -0.000088685 0.000050819 0.000027371 13 1 0.000000722 -0.000002456 0.000020929 14 1 0.000008454 -0.000016396 0.000005341 15 1 0.000027321 -0.000039375 -0.000043995 16 1 0.000001665 -0.000008563 0.000031988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000501748 RMS 0.000136800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000605182 RMS 0.000107421 Search for a local minimum. Step number 4 out of a maximum of 98 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 1 2 3 4 DE= -1.12D-05 DEPred=-5.53D-06 R= 2.03D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 5.0454D-01 3.1566D-01 Trust test= 2.03D+00 RLast= 1.05D-01 DXMaxT set to 3.16D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00103 0.00604 0.01019 0.01715 0.02030 Eigenvalues --- 0.02123 0.02449 0.02559 0.03226 0.03606 Eigenvalues --- 0.03980 0.05046 0.05440 0.06620 0.07254 Eigenvalues --- 0.08703 0.09188 0.09264 0.09453 0.11941 Eigenvalues --- 0.13359 0.14136 0.14489 0.15600 0.16011 Eigenvalues --- 0.16303 0.18754 0.26157 0.30032 0.30836 Eigenvalues --- 0.35193 0.35213 0.35493 0.35534 0.36330 Eigenvalues --- 0.36523 0.36610 0.36733 0.36745 0.44479 Eigenvalues --- 0.60520 1.05758 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.28607197D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57965 -0.66096 -0.59014 0.67144 Iteration 1 RMS(Cart)= 0.00721903 RMS(Int)= 0.00003540 Iteration 2 RMS(Cart)= 0.00003666 RMS(Int)= 0.00002384 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48969 0.00006 0.00006 -0.00004 0.00002 2.48972 R2 9.10802 -0.00004 0.02172 0.00093 0.02264 9.13067 R3 2.02925 0.00001 0.00000 -0.00001 -0.00001 2.02924 R4 2.03125 0.00004 0.00005 0.00003 0.00007 2.03133 R5 2.85269 -0.00001 -0.00005 0.00000 -0.00005 2.85264 R6 2.03569 0.00002 -0.00001 0.00007 0.00006 2.03575 R7 2.93606 -0.00019 -0.00020 -0.00054 -0.00073 2.93533 R8 2.04814 0.00002 0.00001 0.00004 0.00005 2.04820 R9 2.05332 0.00001 0.00003 0.00000 0.00003 2.05335 R10 2.85136 0.00002 0.00003 0.00012 0.00016 2.85152 R11 2.05371 0.00005 0.00014 0.00003 0.00018 2.05388 R12 2.04882 0.00002 0.00007 -0.00006 0.00001 2.04884 R13 2.48909 0.00061 0.00075 -0.00032 0.00044 2.48953 R14 2.03150 0.00041 0.00074 -0.00016 0.00058 2.03209 R15 2.03062 0.00044 0.00069 -0.00006 0.00063 2.03126 R16 2.02939 0.00002 0.00002 0.00000 0.00002 2.02941 A1 1.05546 -0.00001 -0.00345 -0.00047 -0.00393 1.05153 A2 2.12646 0.00001 0.00000 -0.00010 -0.00009 2.12637 A3 2.12499 0.00004 -0.00009 0.00024 0.00016 2.12515 A4 2.36716 -0.00001 0.00221 -0.00040 0.00180 2.36897 A5 1.37404 0.00008 0.00193 0.00129 0.00323 1.37727 A6 2.03173 -0.00005 0.00010 -0.00015 -0.00007 2.03166 A7 2.18010 0.00008 0.00055 0.00022 0.00078 2.18088 A8 2.09071 -0.00005 -0.00022 -0.00014 -0.00037 2.09034 A9 2.01238 -0.00003 -0.00032 -0.00009 -0.00041 2.01196 A10 1.95534 -0.00009 -0.00014 -0.00016 -0.00026 1.95508 A11 1.92508 0.00000 0.00014 0.00017 0.00030 1.92538 A12 1.90313 0.00007 -0.00038 0.00012 -0.00027 1.90286 A13 1.90751 0.00005 0.00039 0.00003 0.00041 1.90792 A14 1.88762 -0.00001 0.00011 -0.00017 -0.00007 1.88754 A15 1.88341 -0.00001 -0.00012 0.00001 -0.00011 1.88330 A16 1.95375 -0.00013 0.00029 -0.00041 -0.00009 1.95366 A17 1.89380 0.00005 -0.00015 0.00018 0.00003 1.89383 A18 1.90474 0.00002 0.00035 0.00007 0.00040 1.90514 A19 1.91566 0.00001 -0.00009 0.00004 -0.00006 1.91560 A20 1.91529 0.00007 -0.00016 0.00003 -0.00014 1.91515 A21 1.87896 -0.00002 -0.00025 0.00011 -0.00013 1.87883 A22 2.17300 -0.00010 -0.00113 0.00023 -0.00096 2.17204 A23 2.01927 -0.00002 0.00015 0.00003 0.00021 2.01949 A24 2.09079 0.00012 0.00101 -0.00026 0.00078 2.09157 A25 0.50687 -0.00006 -0.00849 -0.00171 -0.01020 0.49667 A26 2.19283 0.00018 0.00272 0.00173 0.00435 2.19718 A27 1.91649 -0.00003 0.00248 -0.00008 0.00242 1.91891 A28 2.12603 0.00016 -0.00008 -0.00004 -0.00002 2.12600 A29 2.12581 -0.00004 0.00029 0.00029 0.00053 2.12635 A30 2.03135 -0.00012 -0.00022 -0.00024 -0.00051 2.03084 D1 0.90713 0.00006 0.00094 0.00102 0.00195 0.90908 D2 -2.23179 0.00003 -0.00114 0.00135 0.00021 -2.23158 D3 3.14071 0.00004 0.00238 0.00040 0.00278 -3.13969 D4 0.00179 0.00002 0.00031 0.00074 0.00105 0.00283 D5 -0.00159 -0.00001 0.00180 -0.00029 0.00152 -0.00007 D6 -3.14052 -0.00004 -0.00028 0.00005 -0.00022 -3.14073 D7 0.57387 0.00002 0.00140 -0.00166 -0.00030 0.57357 D8 -1.04183 0.00003 0.01161 0.00259 0.01422 -1.02762 D9 2.67421 0.00003 0.00273 0.00021 0.00291 2.67713 D10 -1.28903 0.00001 0.00511 -0.00120 0.00388 -1.28515 D11 -2.90473 0.00002 0.01531 0.00305 0.01840 -2.88633 D12 0.81131 0.00002 0.00644 0.00066 0.00710 0.81841 D13 2.96242 0.00000 0.00234 -0.00223 0.00008 2.96250 D14 1.34672 0.00001 0.01255 0.00202 0.01460 1.36131 D15 -1.22042 0.00001 0.00367 -0.00036 0.00329 -1.21713 D16 -2.07247 -0.00005 -0.00196 -0.00037 -0.00233 -2.07479 D17 0.05658 -0.00004 -0.00145 -0.00032 -0.00177 0.05482 D18 2.12184 -0.00002 -0.00175 -0.00014 -0.00189 2.11995 D19 1.06657 -0.00002 0.00004 -0.00070 -0.00066 1.06591 D20 -3.08757 -0.00002 0.00054 -0.00065 -0.00010 -3.08767 D21 -1.02232 0.00000 0.00024 -0.00046 -0.00022 -1.02254 D22 1.17390 -0.00006 0.00402 -0.00034 0.00369 1.17759 D23 -0.94280 -0.00002 0.00406 -0.00025 0.00381 -0.93899 D24 -2.98561 -0.00004 0.00424 -0.00053 0.00372 -2.98188 D25 -0.96516 -0.00003 0.00366 -0.00048 0.00320 -0.96197 D26 -3.08187 0.00000 0.00370 -0.00038 0.00331 -3.07855 D27 1.15851 -0.00001 0.00389 -0.00066 0.00323 1.16174 D28 -3.01134 -0.00004 0.00353 -0.00041 0.00314 -3.00820 D29 1.15514 0.00000 0.00357 -0.00031 0.00326 1.15840 D30 -0.88766 -0.00002 0.00376 -0.00059 0.00317 -0.88449 D31 2.05859 0.00004 0.01060 0.00319 0.01376 2.07235 D32 -1.06639 -0.00001 0.00830 0.00308 0.01136 -1.05502 D33 -2.12056 0.00003 0.01053 0.00317 0.01370 -2.10687 D34 1.03765 -0.00003 0.00823 0.00306 0.01130 1.04895 D35 -0.05902 0.00005 0.01008 0.00335 0.01342 -0.04560 D36 3.09919 0.00000 0.00778 0.00324 0.01102 3.11021 D37 -1.85840 -0.00015 -0.00688 -0.00354 -0.01043 -1.86883 D38 0.01220 -0.00006 -0.00208 -0.00005 -0.00214 0.01006 D39 -3.12938 -0.00009 -0.00203 -0.00068 -0.00268 -3.13206 D40 1.26594 -0.00010 -0.00451 -0.00342 -0.00794 1.25799 D41 3.13653 0.00000 0.00029 0.00007 0.00035 3.13688 D42 -0.00505 -0.00003 0.00035 -0.00056 -0.00019 -0.00524 Item Value Threshold Converged? Maximum Force 0.000605 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.029040 0.001800 NO RMS Displacement 0.007223 0.001200 NO Predicted change in Energy=-1.323182D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.299069 0.934552 -0.137696 2 6 0 -1.661448 -0.187982 -0.400694 3 6 0 -0.683293 -0.865159 0.528492 4 6 0 0.734327 -0.973921 -0.097049 5 6 0 1.383927 0.378298 -0.259801 6 6 0 2.506428 0.741221 0.326563 7 1 0 -2.987106 1.372176 -0.836405 8 1 0 -1.824897 -0.688362 -1.340599 9 1 0 0.862654 1.072928 -0.893918 10 1 0 3.051003 0.074178 0.969906 11 1 0 2.927544 1.719302 0.187570 12 1 0 -2.159587 1.460728 0.789214 13 1 0 -0.620744 -0.326213 1.466776 14 1 0 -1.036424 -1.870048 0.743344 15 1 0 0.647665 -1.458855 -1.065867 16 1 0 1.353274 -1.604014 0.531739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317502 0.000000 3 C 2.508685 1.509551 0.000000 4 C 3.584050 2.539614 1.553312 0.000000 5 C 3.726767 3.100780 2.537910 1.508961 0.000000 6 C 4.831741 4.331687 3.577087 2.502299 1.317401 7 H 1.073826 2.093157 3.489436 4.460928 4.519535 8 H 2.075010 1.077273 2.197275 2.859649 3.549991 9 H 3.253846 2.864307 2.858214 2.200241 1.075333 10 H 5.530850 4.914720 3.875844 2.757515 2.093755 11 H 5.295197 5.004262 4.453516 3.484918 2.093128 12 H 1.074932 2.093387 2.767159 3.884291 3.850790 13 H 2.642089 2.142339 1.083859 2.168246 2.737902 14 H 3.199420 2.128104 1.086584 2.155195 3.452457 15 H 3.908087 2.718378 2.160071 1.086868 2.137044 16 H 4.498007 3.458775 2.166454 1.084198 2.134721 6 7 8 9 10 6 C 0.000000 7 H 5.650621 0.000000 8 H 4.856286 2.418834 0.000000 9 H 2.074030 3.861801 3.244164 0.000000 10 H 1.074895 6.434774 5.449248 3.043060 0.000000 11 H 1.073918 6.012662 5.542368 2.418922 1.825849 12 H 4.743779 1.826271 3.044127 3.480986 5.394944 13 H 3.495526 3.713332 3.076116 3.119445 3.726784 14 H 4.420886 4.100339 2.522081 3.866295 4.531932 15 H 3.199093 4.612911 2.604362 2.546707 3.502941 16 H 2.621447 5.437685 3.800637 3.072332 2.427056 11 12 13 14 15 11 H 0.000000 12 H 5.129107 0.000000 13 H 4.290786 2.453627 0.000000 14 H 5.376370 3.515348 1.754871 0.000000 15 H 4.107266 4.454881 3.050577 2.505690 0.000000 16 H 3.693400 4.668954 2.530576 2.413754 1.752513 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.291690 -0.960622 0.136745 2 6 0 1.693056 0.132657 -0.290092 3 6 0 0.654533 0.908314 0.483582 4 6 0 -0.707619 0.960644 -0.261120 5 6 0 -1.361796 -0.397091 -0.335764 6 6 0 -2.532164 -0.690480 0.193109 7 1 0 3.026306 -1.472389 -0.456162 8 1 0 1.937325 0.532181 -1.260262 9 1 0 -0.802208 -1.156770 -0.851604 10 1 0 -3.116104 0.042859 0.719063 11 1 0 -2.955069 -1.675052 0.121924 12 1 0 2.071963 -1.387297 1.098591 13 1 0 0.510411 0.469635 1.464163 14 1 0 1.004077 1.927814 0.621798 15 1 0 -0.537831 1.342296 -1.264513 16 1 0 -1.365076 1.656189 0.248246 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0036429 1.9218046 1.6580211 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 217.5061794511 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.291690 -0.960622 0.136745 2 C 2 1.9255 1.100 1.693056 0.132657 -0.290092 3 C 3 1.9255 1.100 0.654533 0.908314 0.483582 4 C 4 1.9255 1.100 -0.707619 0.960644 -0.261120 5 C 5 1.9255 1.100 -1.361796 -0.397091 -0.335764 6 C 6 1.9255 1.100 -2.532164 -0.690480 0.193109 7 H 7 1.4430 1.100 3.026306 -1.472389 -0.456162 8 H 8 1.4430 1.100 1.937325 0.532181 -1.260262 9 H 9 1.4430 1.100 -0.802208 -1.156770 -0.851604 10 H 10 1.4430 1.100 -3.116104 0.042859 0.719063 11 H 11 1.4430 1.100 -2.955069 -1.675052 0.121924 12 H 12 1.4430 1.100 2.071963 -1.387297 1.098591 13 H 13 1.4430 1.100 0.510411 0.469635 1.464163 14 H 14 1.4430 1.100 1.004077 1.927814 0.621798 15 H 15 1.4430 1.100 -0.537831 1.342296 -1.264513 16 H 16 1.4430 1.100 -1.365076 1.656189 0.248246 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.75D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\minimise step 75.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001004 0.000038 -0.000039 Ang= 0.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8658707. 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. Inv3: Mode=1 IEnd= 5038848. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 111. Iteration 1 A*A^-1 deviation from orthogonality is 4.82D-15 for 1153 447. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 41. Iteration 1 A^-1*A deviation from orthogonality is 5.61D-12 for 1125 891. Error on total polarization charges = 0.00557 SCF Done: E(RHF) = -231.695268164 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0018 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000081354 0.000027579 -0.000008694 2 6 0.000015008 -0.000006561 0.000057912 3 6 0.000025578 -0.000026192 -0.000024994 4 6 -0.000025027 -0.000043879 -0.000038268 5 6 -0.000151441 -0.000213947 0.000070855 6 6 0.000026337 0.000105202 -0.000065439 7 1 0.000040324 0.000029595 -0.000032056 8 1 0.000017213 0.000014396 -0.000021184 9 1 -0.000136760 0.000105366 -0.000060309 10 1 0.000222162 -0.000031879 0.000093993 11 1 -0.000024147 0.000027153 0.000002013 12 1 -0.000092166 0.000022317 0.000015131 13 1 -0.000005456 -0.000002181 0.000007847 14 1 -0.000027608 0.000001073 0.000008234 15 1 0.000023002 -0.000008421 -0.000013035 16 1 0.000011626 0.000000379 0.000007995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222162 RMS 0.000067145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264335 RMS 0.000053793 Search for a local minimum. Step number 5 out of a maximum of 98 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 1 2 3 4 5 DE= -4.67D-06 DEPred=-1.32D-06 R= 3.53D+00 TightC=F SS= 1.41D+00 RLast= 5.26D-02 DXNew= 5.3087D-01 1.5777D-01 Trust test= 3.53D+00 RLast= 5.26D-02 DXMaxT set to 3.16D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00110 0.00500 0.01017 0.01741 0.01983 Eigenvalues --- 0.02108 0.02338 0.02547 0.03221 0.03615 Eigenvalues --- 0.03852 0.05024 0.05440 0.06594 0.07302 Eigenvalues --- 0.08813 0.09186 0.09336 0.09483 0.12013 Eigenvalues --- 0.13253 0.13986 0.14228 0.15589 0.16003 Eigenvalues --- 0.16184 0.18547 0.26386 0.30122 0.30773 Eigenvalues --- 0.35194 0.35213 0.35492 0.35532 0.36325 Eigenvalues --- 0.36516 0.36610 0.36734 0.36746 0.41451 Eigenvalues --- 0.60460 0.74299 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-5.79373418D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.99464 -1.06442 -1.00469 1.72452 -0.65004 Iteration 1 RMS(Cart)= 0.00396779 RMS(Int)= 0.00002071 Iteration 2 RMS(Cart)= 0.00001502 RMS(Int)= 0.00001743 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48972 0.00002 -0.00003 0.00005 0.00000 2.48972 R2 9.13067 -0.00002 0.00478 0.00204 0.00685 9.13752 R3 2.02924 0.00001 -0.00001 0.00003 0.00002 2.02926 R4 2.03133 0.00001 0.00008 -0.00004 0.00004 2.03137 R5 2.85264 -0.00003 -0.00010 0.00003 -0.00010 2.85254 R6 2.03575 0.00001 0.00012 -0.00006 0.00006 2.03581 R7 2.93533 -0.00001 -0.00046 0.00014 -0.00034 2.93499 R8 2.04820 0.00001 0.00007 -0.00003 0.00004 2.04823 R9 2.05335 0.00001 0.00000 0.00005 0.00004 2.05339 R10 2.85152 0.00003 0.00031 -0.00018 0.00013 2.85165 R11 2.05388 0.00001 0.00013 -0.00006 0.00008 2.05396 R12 2.04884 0.00001 -0.00004 0.00005 0.00001 2.04885 R13 2.48953 0.00026 0.00020 0.00018 0.00035 2.48988 R14 2.03209 0.00017 0.00045 0.00000 0.00045 2.03254 R15 2.03126 0.00019 0.00067 -0.00012 0.00055 2.03180 R16 2.02941 0.00001 0.00007 -0.00003 0.00004 2.02945 A1 1.05153 0.00002 -0.00129 -0.00030 -0.00158 1.04995 A2 2.12637 -0.00003 -0.00009 -0.00003 -0.00015 2.12622 A3 2.12515 0.00007 0.00027 0.00009 0.00037 2.12552 A4 2.36897 -0.00007 0.00014 -0.00112 -0.00096 2.36801 A5 1.37727 0.00008 0.00218 0.00098 0.00315 1.38042 A6 2.03166 -0.00004 -0.00018 -0.00006 -0.00022 2.03144 A7 2.18088 0.00005 0.00066 -0.00008 0.00057 2.18145 A8 2.09034 -0.00003 -0.00042 0.00012 -0.00030 2.09005 A9 2.01196 -0.00002 -0.00024 -0.00004 -0.00027 2.01169 A10 1.95508 -0.00006 -0.00014 -0.00019 -0.00038 1.95470 A11 1.92538 0.00000 0.00022 -0.00024 -0.00001 1.92536 A12 1.90286 0.00002 -0.00049 0.00031 -0.00016 1.90270 A13 1.90792 0.00003 0.00006 0.00016 0.00023 1.90815 A14 1.88754 0.00003 0.00041 0.00004 0.00046 1.88800 A15 1.88330 -0.00001 -0.00006 -0.00007 -0.00013 1.88317 A16 1.95366 -0.00004 -0.00042 0.00005 -0.00038 1.95328 A17 1.89383 0.00003 0.00024 -0.00009 0.00016 1.89399 A18 1.90514 0.00001 0.00037 0.00015 0.00053 1.90566 A19 1.91560 -0.00001 -0.00007 -0.00019 -0.00027 1.91533 A20 1.91515 0.00002 -0.00011 0.00012 0.00002 1.91517 A21 1.87883 -0.00001 0.00001 -0.00005 -0.00004 1.87879 A22 2.17204 0.00000 -0.00037 0.00046 0.00007 2.17211 A23 2.01949 -0.00004 0.00019 -0.00051 -0.00031 2.01918 A24 2.09157 0.00003 0.00019 0.00005 0.00025 2.09183 A25 0.49667 -0.00001 -0.00395 -0.00126 -0.00522 0.49145 A26 2.19718 0.00015 0.00268 0.00151 0.00428 2.20146 A27 1.91891 -0.00008 0.00046 -0.00070 -0.00023 1.91868 A28 2.12600 0.00011 0.00021 0.00019 0.00035 2.12635 A29 2.12635 -0.00006 0.00051 -0.00016 0.00036 2.12670 A30 2.03084 -0.00006 -0.00072 -0.00003 -0.00071 2.03013 D1 0.90908 0.00005 0.00207 0.00081 0.00287 0.91194 D2 -2.23158 0.00006 0.00164 0.00097 0.00260 -2.22898 D3 -3.13969 -0.00003 0.00185 -0.00063 0.00121 -3.13848 D4 0.00283 -0.00002 0.00142 -0.00047 0.00095 0.00378 D5 -0.00007 -0.00003 0.00033 -0.00037 -0.00005 -0.00012 D6 -3.14073 -0.00002 -0.00010 -0.00021 -0.00031 -3.14105 D7 0.57357 -0.00003 -0.00219 -0.00157 -0.00375 0.56982 D8 -1.02762 0.00000 0.00531 0.00160 0.00690 -1.02071 D9 2.67713 0.00001 0.00075 0.00026 0.00103 2.67816 D10 -1.28515 -0.00002 -0.00079 -0.00159 -0.00239 -1.28754 D11 -2.88633 0.00001 0.00670 0.00158 0.00826 -2.87808 D12 0.81841 0.00002 0.00215 0.00024 0.00239 0.82080 D13 2.96250 -0.00003 -0.00290 -0.00219 -0.00508 2.95741 D14 1.36131 0.00000 0.00460 0.00097 0.00557 1.36688 D15 -1.21713 0.00001 0.00004 -0.00037 -0.00031 -1.21744 D16 -2.07479 0.00000 -0.00059 -0.00028 -0.00087 -2.07567 D17 0.05482 -0.00001 -0.00046 -0.00038 -0.00084 0.05397 D18 2.11995 -0.00001 -0.00069 -0.00042 -0.00110 2.11884 D19 1.06591 -0.00001 -0.00018 -0.00043 -0.00062 1.06529 D20 -3.08767 -0.00001 -0.00004 -0.00054 -0.00059 -3.08826 D21 -1.02254 -0.00002 -0.00028 -0.00057 -0.00085 -1.02339 D22 1.17759 -0.00003 -0.00092 -0.00015 -0.00110 1.17649 D23 -0.93899 -0.00001 -0.00073 0.00012 -0.00062 -0.93962 D24 -2.98188 -0.00002 -0.00108 0.00014 -0.00096 -2.98284 D25 -0.96197 -0.00001 -0.00116 0.00017 -0.00099 -0.96296 D26 -3.07855 0.00001 -0.00096 0.00044 -0.00052 -3.07907 D27 1.16174 0.00000 -0.00132 0.00046 -0.00086 1.16089 D28 -3.00820 -0.00003 -0.00135 0.00014 -0.00123 -3.00943 D29 1.15840 -0.00001 -0.00115 0.00041 -0.00075 1.15765 D30 -0.88449 -0.00002 -0.00151 0.00043 -0.00109 -0.88558 D31 2.07235 0.00000 0.00696 0.00231 0.00927 2.08162 D32 -1.05502 0.00000 0.00610 0.00248 0.00857 -1.04645 D33 -2.10687 0.00001 0.00694 0.00210 0.00904 -2.09783 D34 1.04895 0.00000 0.00608 0.00227 0.00834 1.05729 D35 -0.04560 0.00000 0.00684 0.00200 0.00884 -0.03675 D36 3.11021 0.00000 0.00598 0.00217 0.00815 3.11836 D37 -1.86883 -0.00010 -0.00622 -0.00259 -0.00881 -1.87765 D38 0.01006 0.00001 -0.00082 0.00016 -0.00067 0.00939 D39 -3.13206 -0.00001 -0.00127 0.00032 -0.00096 -3.13302 D40 1.25799 -0.00010 -0.00532 -0.00277 -0.00810 1.24990 D41 3.13688 0.00001 0.00008 -0.00002 0.00005 3.13693 D42 -0.00524 -0.00001 -0.00037 0.00014 -0.00024 -0.00548 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.017096 0.001800 NO RMS Displacement 0.003970 0.001200 NO Predicted change in Energy=-1.156035D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.299936 0.934237 -0.139249 2 6 0 -1.660762 -0.187572 -0.401575 3 6 0 -0.684361 -0.865374 0.528913 4 6 0 0.734064 -0.973388 -0.094479 5 6 0 1.382642 0.379503 -0.256341 6 6 0 2.509295 0.740209 0.323815 7 1 0 -2.987338 1.371225 -0.838997 8 1 0 -1.821814 -0.687192 -1.342335 9 1 0 0.857073 1.076344 -0.884871 10 1 0 3.058357 0.070960 0.961513 11 1 0 2.930204 1.718471 0.185294 12 1 0 -2.163523 1.459996 0.788382 13 1 0 -0.623596 -0.327097 1.467721 14 1 0 -1.038142 -1.870334 0.742479 15 1 0 0.649209 -1.458134 -1.063597 16 1 0 1.352880 -1.603026 0.534903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317503 0.000000 3 C 2.509008 1.509498 0.000000 4 C 3.584158 2.539096 1.553131 0.000000 5 C 3.725966 3.099190 2.537488 1.509028 0.000000 6 C 4.835367 4.333168 3.580419 2.502564 1.317588 7 H 1.073838 2.093082 3.489593 4.460982 4.518820 8 H 2.074861 1.077305 2.197070 2.858595 3.547642 9 H 3.246976 2.858418 2.853957 2.200284 1.075574 10 H 5.537890 4.918834 3.882242 2.758282 2.094370 11 H 5.298557 5.005435 4.456389 3.485313 2.093519 12 H 1.074956 2.093621 2.768138 3.885461 3.851518 13 H 2.642618 2.142299 1.083879 2.168271 2.738004 14 H 3.199247 2.127957 1.086607 2.155394 3.452477 15 H 3.908364 2.718192 2.160061 1.086908 2.136936 16 H 4.498361 3.458691 2.166684 1.084205 2.134801 6 7 8 9 10 6 C 0.000000 7 H 5.653609 0.000000 8 H 4.855104 2.418446 0.000000 9 H 2.074547 3.855977 3.239717 0.000000 10 H 1.075184 6.440726 5.449640 3.043941 0.000000 11 H 1.073940 6.015568 5.540987 2.419804 1.825713 12 H 4.750699 1.826175 3.044197 3.474329 5.406239 13 H 3.501810 3.713828 3.076005 3.113955 3.737844 14 H 4.424310 4.099773 2.521986 3.863032 4.538491 15 H 3.196490 4.613046 2.603459 2.549260 3.499028 16 H 2.621566 5.437948 3.800192 3.072557 2.427525 11 12 13 14 15 11 H 0.000000 12 H 5.135813 0.000000 13 H 4.296331 2.454908 0.000000 14 H 5.379381 3.515634 1.754823 0.000000 15 H 4.105299 4.456093 3.050713 2.505788 0.000000 16 H 3.693578 4.670273 2.530732 2.414855 1.752527 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.292770 -0.959994 0.136959 2 6 0 1.692458 0.131817 -0.291280 3 6 0 0.655492 0.909547 0.482295 4 6 0 -0.707611 0.959901 -0.260423 5 6 0 -1.360738 -0.398601 -0.331590 6 6 0 -2.534725 -0.689542 0.191042 7 1 0 3.026914 -1.472255 -0.456126 8 1 0 1.934411 0.528762 -1.263124 9 1 0 -0.797256 -1.160810 -0.839906 10 1 0 -3.122744 0.046334 0.709446 11 1 0 -2.957383 -1.674407 0.122134 12 1 0 2.076038 -1.384461 1.100486 13 1 0 0.513104 0.473354 1.464260 14 1 0 1.005698 1.929256 0.617441 15 1 0 -0.539585 1.339529 -1.264922 16 1 0 -1.365071 1.655930 0.248291 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0125366 1.9206601 1.6568048 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 217.4970029249 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.292770 -0.959994 0.136959 2 C 2 1.9255 1.100 1.692458 0.131817 -0.291280 3 C 3 1.9255 1.100 0.655492 0.909547 0.482295 4 C 4 1.9255 1.100 -0.707611 0.959901 -0.260423 5 C 5 1.9255 1.100 -1.360738 -0.398601 -0.331590 6 C 6 1.9255 1.100 -2.534725 -0.689542 0.191042 7 H 7 1.4430 1.100 3.026914 -1.472255 -0.456126 8 H 8 1.4430 1.100 1.934411 0.528762 -1.263124 9 H 9 1.4430 1.100 -0.797256 -1.160810 -0.839906 10 H 10 1.4430 1.100 -3.122744 0.046334 0.709446 11 H 11 1.4430 1.100 -2.957383 -1.674407 0.122134 12 H 12 1.4430 1.100 2.076038 -1.384461 1.100486 13 H 13 1.4430 1.100 0.513104 0.473354 1.464260 14 H 14 1.4430 1.100 1.005698 1.929256 0.617441 15 H 15 1.4430 1.100 -0.539585 1.339529 -1.264922 16 H 16 1.4430 1.100 -1.365071 1.655930 0.248291 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\minimise step 75.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000697 -0.000035 -0.000008 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=8680859. 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. Inv3: Mode=1 IEnd= 5101248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1158. Iteration 1 A*A^-1 deviation from orthogonality is 4.81D-15 for 893 29. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-10 for 1116 893. Iteration 2 A*A^-1 deviation from unit magnitude is 5.11D-15 for 832. Iteration 2 A*A^-1 deviation from orthogonality is 4.66D-15 for 1203 113. Iteration 2 A^-1*A deviation from unit magnitude is 1.22D-15 for 123. Iteration 2 A^-1*A deviation from orthogonality is 6.22D-16 for 514 491. Error on total polarization charges = 0.00556 SCF Done: E(RHF) = -231.695271175 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0018 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000001361 0.000004044 0.000059474 2 6 -0.000058649 -0.000037160 -0.000017188 3 6 -0.000026342 -0.000006753 0.000032899 4 6 0.000034792 0.000023968 -0.000047080 5 6 0.000053906 -0.000100700 0.000082100 6 6 -0.000015368 -0.000035624 -0.000030710 7 1 0.000087292 0.000052630 -0.000055595 8 1 0.000012614 0.000014570 -0.000007314 9 1 -0.000005096 0.000002617 0.000040947 10 1 0.000058535 0.000051316 -0.000037036 11 1 -0.000090238 0.000037938 -0.000024510 12 1 -0.000053753 -0.000002972 0.000004383 13 1 0.000006322 -0.000000713 0.000002394 14 1 0.000005250 0.000006033 -0.000003820 15 1 -0.000005571 -0.000004790 0.000000458 16 1 -0.000005053 -0.000004403 0.000000597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100700 RMS 0.000039025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103409 RMS 0.000030672 Search for a local minimum. Step number 6 out of a maximum of 98 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 1 2 3 4 5 6 DE= -3.01D-06 DEPred=-1.16D-06 R= 2.60D+00 TightC=F SS= 1.41D+00 RLast= 3.06D-02 DXNew= 5.3087D-01 9.1876D-02 Trust test= 2.60D+00 RLast= 3.06D-02 DXMaxT set to 3.16D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00100 0.00317 0.01013 0.01510 0.01762 Eigenvalues --- 0.02024 0.02271 0.02553 0.03223 0.03579 Eigenvalues --- 0.04000 0.04951 0.05441 0.06427 0.07104 Eigenvalues --- 0.08639 0.09187 0.09314 0.09732 0.11735 Eigenvalues --- 0.12302 0.13552 0.14229 0.15046 0.16002 Eigenvalues --- 0.16257 0.18675 0.26460 0.30089 0.30754 Eigenvalues --- 0.35196 0.35217 0.35494 0.35532 0.36328 Eigenvalues --- 0.36517 0.36611 0.36732 0.36745 0.42075 Eigenvalues --- 0.60473 0.78062 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.63306017D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.24821 -2.86482 0.22513 1.58811 -1.19663 Iteration 1 RMS(Cart)= 0.00583423 RMS(Int)= 0.00003185 Iteration 2 RMS(Cart)= 0.00003280 RMS(Int)= 0.00001986 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48972 0.00000 -0.00002 0.00004 0.00002 2.48974 R2 9.13752 -0.00002 0.00455 0.00174 0.00627 9.14379 R3 2.02926 0.00000 0.00005 -0.00001 0.00004 2.02930 R4 2.03137 0.00000 0.00000 0.00000 0.00000 2.03137 R5 2.85254 0.00001 -0.00009 0.00024 0.00016 2.85269 R6 2.03581 0.00000 0.00004 -0.00001 0.00003 2.03584 R7 2.93499 0.00005 -0.00039 0.00027 -0.00010 2.93489 R8 2.04823 0.00000 0.00002 0.00004 0.00006 2.04829 R9 2.05339 -0.00001 0.00008 -0.00011 -0.00003 2.05336 R10 2.85165 0.00001 0.00001 -0.00005 -0.00003 2.85162 R11 2.05396 0.00000 -0.00002 0.00012 0.00010 2.05406 R12 2.04885 0.00000 0.00000 0.00001 0.00001 2.04886 R13 2.48988 -0.00004 0.00002 -0.00003 0.00001 2.48989 R14 2.03254 -0.00002 0.00004 0.00014 0.00018 2.03272 R15 2.03180 -0.00002 0.00007 0.00014 0.00021 2.03202 R16 2.02945 0.00000 0.00000 0.00003 0.00003 2.02949 A1 1.04995 0.00001 -0.00129 -0.00022 -0.00154 1.04841 A2 2.12622 -0.00003 -0.00026 0.00005 -0.00019 2.12603 A3 2.12552 0.00005 0.00066 -0.00016 0.00048 2.12600 A4 2.36801 -0.00009 -0.00323 -0.00121 -0.00444 2.36357 A5 1.38042 0.00006 0.00466 0.00042 0.00510 1.38552 A6 2.03144 -0.00001 -0.00041 0.00011 -0.00029 2.03115 A7 2.18145 0.00001 0.00042 -0.00006 0.00037 2.18181 A8 2.09005 -0.00001 -0.00016 -0.00009 -0.00026 2.08979 A9 2.01169 0.00000 -0.00026 0.00015 -0.00011 2.01158 A10 1.95470 -0.00003 -0.00064 -0.00005 -0.00066 1.95404 A11 1.92536 0.00001 -0.00022 0.00036 0.00013 1.92550 A12 1.90270 0.00001 0.00029 -0.00016 0.00012 1.90281 A13 1.90815 0.00000 0.00033 -0.00009 0.00024 1.90839 A14 1.88800 0.00001 0.00045 -0.00022 0.00022 1.88822 A15 1.88317 0.00000 -0.00019 0.00016 -0.00003 1.88314 A16 1.95328 0.00001 -0.00055 0.00000 -0.00051 1.95277 A17 1.89399 -0.00001 0.00020 -0.00046 -0.00028 1.89371 A18 1.90566 -0.00001 0.00067 -0.00004 0.00062 1.90628 A19 1.91533 0.00000 -0.00051 0.00025 -0.00027 1.91506 A20 1.91517 0.00000 0.00018 0.00032 0.00048 1.91565 A21 1.87879 0.00000 0.00003 -0.00007 -0.00003 1.87876 A22 2.17211 0.00004 0.00113 0.00015 0.00127 2.17338 A23 2.01918 -0.00002 -0.00091 0.00009 -0.00081 2.01836 A24 2.09183 -0.00003 -0.00022 -0.00023 -0.00045 2.09137 A25 0.49145 0.00000 -0.00555 -0.00101 -0.00652 0.48494 A26 2.20146 0.00010 0.00655 0.00100 0.00744 2.20891 A27 1.91868 -0.00010 -0.00183 -0.00077 -0.00259 1.91609 A28 2.12635 0.00007 0.00054 0.00033 0.00095 2.12731 A29 2.12670 -0.00008 0.00027 -0.00074 -0.00052 2.12618 A30 2.03013 0.00001 -0.00081 0.00041 -0.00044 2.02969 D1 0.91194 0.00003 0.00413 0.00052 0.00465 0.91659 D2 -2.22898 0.00005 0.00505 0.00081 0.00586 -2.22312 D3 -3.13848 -0.00007 -0.00015 -0.00102 -0.00116 -3.13964 D4 0.00378 -0.00005 0.00078 -0.00073 0.00005 0.00383 D5 -0.00012 -0.00002 -0.00136 -0.00010 -0.00146 -0.00158 D6 -3.14105 0.00001 -0.00044 0.00019 -0.00025 -3.14130 D7 0.56982 -0.00004 -0.00710 -0.00101 -0.00813 0.56169 D8 -1.02071 -0.00001 0.00751 0.00080 0.00833 -1.01239 D9 2.67816 -0.00001 0.00092 -0.00044 0.00047 2.67863 D10 -1.28754 -0.00002 -0.00654 -0.00124 -0.00780 -1.29534 D11 -2.87808 0.00001 0.00807 0.00057 0.00866 -2.86942 D12 0.82080 0.00001 0.00147 -0.00068 0.00080 0.82160 D13 2.95741 -0.00003 -0.00986 -0.00148 -0.01136 2.94605 D14 1.36688 -0.00001 0.00474 0.00033 0.00509 1.37197 D15 -1.21744 -0.00001 -0.00185 -0.00091 -0.00276 -1.22020 D16 -2.07567 0.00001 -0.00087 -0.00010 -0.00097 -2.07664 D17 0.05397 0.00001 -0.00104 0.00001 -0.00103 0.05294 D18 2.11884 0.00002 -0.00123 0.00032 -0.00091 2.11793 D19 1.06529 -0.00001 -0.00175 -0.00038 -0.00214 1.06315 D20 -3.08826 -0.00002 -0.00193 -0.00027 -0.00219 -3.09045 D21 -1.02339 -0.00001 -0.00211 0.00004 -0.00208 -1.02547 D22 1.17649 0.00000 -0.00244 -0.00018 -0.00260 1.17389 D23 -0.93962 0.00000 -0.00159 -0.00018 -0.00176 -0.94137 D24 -2.98284 0.00001 -0.00210 0.00019 -0.00190 -2.98475 D25 -0.96296 0.00000 -0.00196 -0.00054 -0.00250 -0.96546 D26 -3.07907 0.00000 -0.00111 -0.00054 -0.00165 -3.08072 D27 1.16089 0.00001 -0.00162 -0.00017 -0.00180 1.15909 D28 -3.00943 0.00000 -0.00217 -0.00056 -0.00272 -3.01214 D29 1.15765 -0.00001 -0.00132 -0.00055 -0.00187 1.15578 D30 -0.88558 0.00000 -0.00184 -0.00019 -0.00202 -0.88760 D31 2.08162 0.00000 0.01116 0.00189 0.01306 2.09468 D32 -1.04645 0.00001 0.01146 0.00122 0.01268 -1.03377 D33 -2.09783 -0.00001 0.01071 0.00148 0.01219 -2.08563 D34 1.05729 0.00000 0.01100 0.00081 0.01181 1.06910 D35 -0.03675 0.00000 0.01055 0.00173 0.01228 -0.02447 D36 3.11836 0.00001 0.01084 0.00106 0.01190 3.13026 D37 -1.87765 -0.00006 -0.01230 -0.00189 -0.01419 -1.89183 D38 0.00939 0.00002 0.00022 -0.00040 -0.00018 0.00921 D39 -3.13302 0.00002 -0.00021 -0.00030 -0.00052 -3.13354 D40 1.24990 -0.00007 -0.01260 -0.00119 -0.01380 1.23610 D41 3.13693 0.00001 -0.00009 0.00030 0.00021 3.13714 D42 -0.00548 0.00001 -0.00052 0.00039 -0.00012 -0.00560 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.024518 0.001800 NO RMS Displacement 0.005841 0.001200 NO Predicted change in Energy=-6.724713D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.300232 0.934198 -0.140970 2 6 0 -1.659598 -0.186873 -0.402948 3 6 0 -0.686283 -0.866411 0.529640 4 6 0 0.733668 -0.973503 -0.090294 5 6 0 1.380684 0.380215 -0.251330 6 6 0 2.512566 0.739559 0.319425 7 1 0 -2.984366 1.372592 -0.843070 8 1 0 -1.816230 -0.684052 -1.345765 9 1 0 0.848792 1.079537 -0.871897 10 1 0 3.069176 0.068801 0.949134 11 1 0 2.930925 1.718865 0.180434 12 1 0 -2.168871 1.457976 0.788508 13 1 0 -0.628141 -0.329593 1.469483 14 1 0 -1.040923 -1.871595 0.740633 15 1 0 0.651168 -1.458319 -1.059639 16 1 0 1.351916 -1.602566 0.540232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317515 0.000000 3 C 2.509331 1.509581 0.000000 4 C 3.584194 2.538555 1.553077 0.000000 5 C 3.724006 3.096432 2.536995 1.509011 0.000000 6 C 4.838685 4.334403 3.585521 2.503383 1.317591 7 H 1.073859 2.093000 3.489792 4.460337 4.515377 8 H 2.074734 1.077322 2.197084 2.856916 3.542698 9 H 3.236005 2.848811 2.847363 2.199803 1.075670 10 H 5.546872 4.924916 3.892823 2.760689 2.095017 11 H 5.299435 5.004505 4.459798 3.485696 2.093240 12 H 1.074955 2.093909 2.769090 3.887045 3.852554 13 H 2.643220 2.142491 1.083909 2.168420 2.738686 14 H 3.199306 2.128104 1.086592 2.155500 3.452364 15 H 3.908818 2.717987 2.159847 1.086960 2.136765 16 H 4.498599 3.458756 2.167093 1.084211 2.135138 6 7 8 9 10 6 C 0.000000 7 H 5.654059 0.000000 8 H 4.851597 2.418063 0.000000 9 H 2.074362 3.844451 3.230656 0.000000 10 H 1.075297 6.446490 5.449820 3.044314 0.000000 11 H 1.073957 6.013163 5.535230 2.418971 1.825575 12 H 4.759413 1.826025 3.044299 3.465032 5.421508 13 H 3.511375 3.714448 3.076169 3.106290 3.754948 14 H 4.429765 4.099980 2.522779 3.857520 4.549893 15 H 3.193319 4.612815 2.601809 2.552453 3.494857 16 H 2.623244 5.437686 3.799710 3.072608 2.430977 11 12 13 14 15 11 H 0.000000 12 H 5.142543 0.000000 13 H 4.304042 2.456213 0.000000 14 H 5.383382 3.515766 1.754817 0.000000 15 H 4.102386 4.457919 3.050756 2.504984 0.000000 16 H 3.695216 4.671670 2.530730 2.416240 1.752553 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.293285 -0.959677 0.137472 2 6 0 1.691377 0.130249 -0.293356 3 6 0 0.657327 0.911910 0.480325 4 6 0 -0.707624 0.959635 -0.259052 5 6 0 -1.359173 -0.399843 -0.325511 6 6 0 -2.537564 -0.689098 0.188079 7 1 0 3.024344 -1.475104 -0.456716 8 1 0 1.928972 0.521981 -1.268404 9 1 0 -0.790021 -1.165016 -0.823146 10 1 0 -3.132483 0.048803 0.695854 11 1 0 -2.957588 -1.675280 0.121682 12 1 0 2.081552 -1.379435 1.104168 13 1 0 0.517574 0.479888 1.464543 14 1 0 1.008527 1.931944 0.610212 15 1 0 -0.542006 1.336638 -1.264996 16 1 0 -1.364643 1.656524 0.249066 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0183670 1.9201094 1.6555397 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 217.4923395276 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.293285 -0.959677 0.137472 2 C 2 1.9255 1.100 1.691377 0.130249 -0.293356 3 C 3 1.9255 1.100 0.657327 0.911910 0.480325 4 C 4 1.9255 1.100 -0.707624 0.959635 -0.259052 5 C 5 1.9255 1.100 -1.359173 -0.399843 -0.325511 6 C 6 1.9255 1.100 -2.537564 -0.689098 0.188079 7 H 7 1.4430 1.100 3.024344 -1.475104 -0.456716 8 H 8 1.4430 1.100 1.928972 0.521981 -1.268404 9 H 9 1.4430 1.100 -0.790021 -1.165016 -0.823146 10 H 10 1.4430 1.100 -3.132483 0.048803 0.695854 11 H 11 1.4430 1.100 -2.957588 -1.675280 0.121682 12 H 12 1.4430 1.100 2.081552 -1.379435 1.104168 13 H 13 1.4430 1.100 0.517574 0.479888 1.464543 14 H 14 1.4430 1.100 1.008527 1.931944 0.610212 15 H 15 1.4430 1.100 -0.542006 1.336638 -1.264996 16 H 16 1.4430 1.100 -1.364643 1.656524 0.249066 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\minimise step 75.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001003 -0.000090 0.000022 Ang= 0.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8678083. 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. Inv3: Mode=1 IEnd= 5093427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1245. Iteration 1 A*A^-1 deviation from orthogonality is 4.94D-15 for 1245 401. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 264. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-12 for 860 823. Error on total polarization charges = 0.00556 SCF Done: E(RHF) = -231.695274334 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0018 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000063827 -0.000004489 0.000063375 2 6 -0.000023411 -0.000014886 -0.000026629 3 6 -0.000076111 -0.000011241 0.000057549 4 6 0.000059236 0.000065324 -0.000048331 5 6 0.000061074 -0.000025352 0.000021549 6 6 0.000053843 -0.000077062 0.000023194 7 1 0.000072241 0.000029468 -0.000043035 8 1 0.000006725 -0.000002864 0.000009857 9 1 0.000058393 -0.000042711 0.000055368 10 1 -0.000065463 0.000053316 -0.000077146 11 1 -0.000085082 0.000036575 -0.000023243 12 1 0.000008770 -0.000020338 0.000003244 13 1 -0.000007718 0.000005491 -0.000016804 14 1 0.000014928 -0.000002621 -0.000001099 15 1 -0.000004112 0.000006495 0.000005832 16 1 -0.000009486 0.000004895 -0.000003682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085082 RMS 0.000041597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111318 RMS 0.000028634 Search for a local minimum. Step number 7 out of a maximum of 98 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 1 2 3 4 5 6 7 DE= -3.16D-06 DEPred=-6.72D-07 R= 4.70D+00 TightC=F SS= 1.41D+00 RLast= 4.53D-02 DXNew= 5.3087D-01 1.3594D-01 Trust test= 4.70D+00 RLast= 4.53D-02 DXMaxT set to 3.16D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00093 0.00236 0.00991 0.01290 0.01741 Eigenvalues --- 0.02007 0.02251 0.02554 0.03223 0.03544 Eigenvalues --- 0.04014 0.04847 0.05443 0.06088 0.06899 Eigenvalues --- 0.08434 0.09182 0.09276 0.09478 0.11891 Eigenvalues --- 0.12171 0.13542 0.14231 0.14941 0.16012 Eigenvalues --- 0.16275 0.18740 0.26434 0.30093 0.30901 Eigenvalues --- 0.35196 0.35216 0.35493 0.35538 0.36331 Eigenvalues --- 0.36532 0.36610 0.36732 0.36746 0.43102 Eigenvalues --- 0.60502 0.82468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.54312930D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.61508 -0.97964 0.15223 0.24439 -0.03206 Iteration 1 RMS(Cart)= 0.00190401 RMS(Int)= 0.00000972 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000952 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48974 -0.00001 0.00001 0.00000 0.00001 2.48976 R2 9.14379 -0.00001 -0.00168 -0.00039 -0.00207 9.14172 R3 2.02930 -0.00001 0.00002 -0.00002 0.00000 2.02929 R4 2.03137 -0.00001 -0.00003 0.00001 -0.00002 2.03135 R5 2.85269 -0.00001 0.00014 -0.00014 0.00002 2.85271 R6 2.03584 -0.00001 -0.00002 -0.00001 -0.00003 2.03582 R7 2.93489 0.00008 0.00022 0.00012 0.00034 2.93522 R8 2.04829 -0.00001 0.00001 -0.00004 -0.00003 2.04826 R9 2.05336 0.00000 -0.00004 0.00002 -0.00002 2.05335 R10 2.85162 -0.00003 -0.00010 -0.00015 -0.00025 2.85137 R11 2.05406 -0.00001 0.00000 0.00000 0.00000 2.05406 R12 2.04886 -0.00001 0.00000 -0.00003 -0.00003 2.04883 R13 2.48989 -0.00010 -0.00022 0.00007 -0.00014 2.48974 R14 2.03272 -0.00009 -0.00018 -0.00001 -0.00019 2.03253 R15 2.03202 -0.00011 -0.00021 -0.00006 -0.00027 2.03174 R16 2.02949 0.00000 0.00000 0.00003 0.00002 2.02951 A1 1.04841 0.00000 0.00022 0.00000 0.00023 1.04864 A2 2.12603 -0.00002 -0.00004 -0.00003 -0.00007 2.12596 A3 2.12600 0.00000 0.00012 -0.00012 -0.00001 2.12599 A4 2.36357 -0.00006 -0.00261 -0.00036 -0.00297 2.36059 A5 1.38552 0.00001 0.00142 -0.00005 0.00138 1.38690 A6 2.03115 0.00002 -0.00008 0.00015 0.00008 2.03123 A7 2.18181 -0.00001 -0.00014 -0.00001 -0.00014 2.18167 A8 2.08979 0.00002 0.00003 0.00010 0.00013 2.08992 A9 2.01158 0.00000 0.00011 -0.00009 0.00002 2.01160 A10 1.95404 -0.00002 -0.00020 -0.00026 -0.00047 1.95357 A11 1.92550 0.00000 0.00004 -0.00022 -0.00018 1.92532 A12 1.90281 0.00001 0.00016 0.00027 0.00043 1.90324 A13 1.90839 0.00001 0.00000 0.00012 0.00013 1.90852 A14 1.88822 0.00000 -0.00002 0.00000 -0.00001 1.88821 A15 1.88314 0.00000 0.00004 0.00010 0.00014 1.88329 A16 1.95277 0.00004 -0.00010 0.00008 -0.00003 1.95274 A17 1.89371 -0.00001 -0.00026 0.00009 -0.00016 1.89355 A18 1.90628 -0.00002 0.00012 -0.00010 0.00003 1.90631 A19 1.91506 0.00000 -0.00006 -0.00005 -0.00011 1.91495 A20 1.91565 -0.00002 0.00030 -0.00006 0.00024 1.91589 A21 1.87876 0.00001 0.00000 0.00003 0.00003 1.87879 A22 2.17338 0.00003 0.00092 -0.00007 0.00089 2.17427 A23 2.01836 0.00000 -0.00042 0.00009 -0.00035 2.01801 A24 2.09137 -0.00004 -0.00051 -0.00002 -0.00054 2.09083 A25 0.48494 0.00001 -0.00054 -0.00022 -0.00076 0.48418 A26 2.20891 0.00001 0.00226 0.00004 0.00233 2.21124 A27 1.91609 -0.00006 -0.00185 -0.00022 -0.00208 1.91401 A28 2.12731 0.00000 0.00044 -0.00007 0.00033 2.12764 A29 2.12618 -0.00005 -0.00054 -0.00017 -0.00069 2.12549 A30 2.02969 0.00005 0.00010 0.00024 0.00036 2.03005 D1 0.91659 0.00002 0.00139 0.00030 0.00170 0.91829 D2 -2.22312 0.00003 0.00252 0.00008 0.00261 -2.22052 D3 -3.13964 -0.00005 -0.00167 -0.00012 -0.00179 -3.14143 D4 0.00383 -0.00004 -0.00054 -0.00034 -0.00088 0.00295 D5 -0.00158 0.00001 -0.00113 0.00023 -0.00091 -0.00249 D6 -3.14130 0.00002 0.00000 0.00001 0.00000 -3.14130 D7 0.56169 -0.00002 -0.00341 -0.00013 -0.00352 0.55817 D8 -1.01239 0.00000 0.00047 0.00026 0.00072 -1.01167 D9 2.67863 -0.00001 -0.00046 0.00009 -0.00036 2.67827 D10 -1.29534 -0.00001 -0.00433 -0.00020 -0.00452 -1.29986 D11 -2.86942 0.00000 -0.00046 0.00019 -0.00028 -2.86970 D12 0.82160 0.00000 -0.00138 0.00002 -0.00136 0.82024 D13 2.94605 -0.00002 -0.00491 -0.00027 -0.00516 2.94089 D14 1.37197 -0.00001 -0.00104 0.00013 -0.00092 1.37105 D15 -1.22020 -0.00002 -0.00196 -0.00005 -0.00200 -1.22220 D16 -2.07664 0.00001 0.00007 0.00007 0.00014 -2.07650 D17 0.05294 0.00001 -0.00004 -0.00011 -0.00015 0.05279 D18 2.11793 0.00002 0.00013 0.00005 0.00018 2.11811 D19 1.06315 0.00000 -0.00101 0.00028 -0.00073 1.06242 D20 -3.09045 0.00000 -0.00113 0.00010 -0.00102 -3.09147 D21 -1.02547 0.00001 -0.00096 0.00026 -0.00070 -1.02616 D22 1.17389 0.00001 -0.00156 -0.00022 -0.00179 1.17210 D23 -0.94137 0.00000 -0.00124 -0.00028 -0.00152 -0.94290 D24 -2.98475 0.00001 -0.00117 -0.00032 -0.00148 -2.98623 D25 -0.96546 0.00002 -0.00147 0.00015 -0.00132 -0.96678 D26 -3.08072 0.00000 -0.00115 0.00009 -0.00106 -3.08178 D27 1.15909 0.00001 -0.00107 0.00005 -0.00102 1.15807 D28 -3.01214 0.00001 -0.00151 -0.00004 -0.00155 -3.01370 D29 1.15578 0.00000 -0.00119 -0.00010 -0.00129 1.15449 D30 -0.88760 0.00001 -0.00111 -0.00014 -0.00125 -0.88885 D31 2.09468 -0.00001 0.00240 0.00037 0.00278 2.09746 D32 -1.03377 0.00000 0.00283 0.00010 0.00295 -1.03083 D33 -2.08563 0.00000 0.00197 0.00051 0.00248 -2.08315 D34 1.06910 0.00001 0.00240 0.00024 0.00265 1.07175 D35 -0.02447 0.00000 0.00211 0.00048 0.00260 -0.02188 D36 3.13026 0.00001 0.00254 0.00021 0.00276 3.13302 D37 -1.89183 0.00000 -0.00371 -0.00037 -0.00407 -1.89591 D38 0.00921 0.00002 0.00050 -0.00016 0.00034 0.00955 D39 -3.13354 0.00003 0.00052 0.00010 0.00061 -3.13293 D40 1.23610 -0.00001 -0.00416 -0.00009 -0.00424 1.23186 D41 3.13714 0.00001 0.00005 0.00012 0.00018 3.13732 D42 -0.00560 0.00002 0.00007 0.00037 0.00044 -0.00516 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.006048 0.001800 NO RMS Displacement 0.001904 0.001200 NO Predicted change in Energy=-1.901734D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.299291 0.934596 -0.140940 2 6 0 -1.658966 -0.186576 -0.403277 3 6 0 -0.687081 -0.867378 0.529896 4 6 0 0.733526 -0.974120 -0.089039 5 6 0 1.379877 0.379732 -0.250370 6 6 0 2.512541 0.740024 0.318055 7 1 0 -2.981165 1.374828 -0.844084 8 1 0 -1.814085 -0.682415 -1.347032 9 1 0 0.846417 1.079047 -0.869424 10 1 0 3.071424 0.069923 0.946200 11 1 0 2.928839 1.720125 0.178369 12 1 0 -2.169301 1.456969 0.789508 13 1 0 -0.629817 -0.331175 1.470123 14 1 0 -1.041989 -1.872697 0.739746 15 1 0 0.651749 -1.459312 -1.058257 16 1 0 1.351575 -1.602741 0.542098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317523 0.000000 3 C 2.509254 1.509591 0.000000 4 C 3.583835 2.538304 1.553254 0.000000 5 C 3.722382 3.094940 2.537008 1.508878 0.000000 6 C 4.837589 4.333634 3.586949 2.503780 1.317515 7 H 1.073856 2.092966 3.489718 4.459437 4.512361 8 H 2.074803 1.077307 2.197091 2.856215 3.540088 9 H 3.232187 2.845353 2.845748 2.199373 1.075570 10 H 5.547443 4.925797 3.895921 2.761796 2.095016 11 H 5.296447 5.002177 4.460226 3.485665 2.092786 12 H 1.074944 2.093901 2.768928 3.886958 3.852071 13 H 2.642887 2.142355 1.083891 2.168656 2.739407 14 H 3.199580 2.128418 1.086584 2.155639 3.452420 15 H 3.909080 2.718135 2.159880 1.086960 2.136571 16 H 4.498160 3.458701 2.167262 1.084197 2.135183 6 7 8 9 10 6 C 0.000000 7 H 5.651049 0.000000 8 H 4.849283 2.418115 0.000000 9 H 2.073889 3.839077 3.226318 0.000000 10 H 1.075152 6.445288 5.449140 3.043925 0.000000 11 H 1.073970 6.007727 5.531218 2.417712 1.825667 12 H 4.759824 1.826060 3.044330 3.462577 5.423435 13 H 3.514135 3.714141 3.076073 3.105072 3.759596 14 H 4.431571 4.100651 2.523400 3.855943 4.553742 15 H 3.192783 4.612622 2.601403 2.552806 3.494458 16 H 2.624231 5.436916 3.799634 3.072388 2.432897 11 12 13 14 15 11 H 0.000000 12 H 5.141378 0.000000 13 H 4.305867 2.455750 0.000000 14 H 5.384328 3.515677 1.754886 0.000000 15 H 4.101609 4.458392 3.050870 2.504486 0.000000 16 H 3.696147 4.671146 2.530617 2.416835 1.752559 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.292304 -0.960160 0.137793 2 6 0 1.690722 0.129544 -0.294075 3 6 0 0.658192 0.913102 0.479736 4 6 0 -0.707584 0.960120 -0.258535 5 6 0 -1.358508 -0.399550 -0.324177 6 6 0 -2.537457 -0.689589 0.187491 7 1 0 3.021075 -1.477962 -0.457136 8 1 0 1.926761 0.519151 -1.270335 9 1 0 -0.788001 -1.164933 -0.819717 10 1 0 -3.134439 0.047884 0.693156 11 1 0 -2.955428 -1.676679 0.121406 12 1 0 2.081982 -1.377731 1.105731 13 1 0 0.519396 0.482431 1.464661 14 1 0 1.009806 1.933224 0.607733 15 1 0 -0.542799 1.336796 -1.264737 16 1 0 -1.364370 1.657019 0.249840 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0139090 1.9211471 1.6558405 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 217.5026672863 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.292304 -0.960160 0.137793 2 C 2 1.9255 1.100 1.690722 0.129544 -0.294075 3 C 3 1.9255 1.100 0.658192 0.913102 0.479736 4 C 4 1.9255 1.100 -0.707584 0.960120 -0.258535 5 C 5 1.9255 1.100 -1.358508 -0.399550 -0.324177 6 C 6 1.9255 1.100 -2.537457 -0.689589 0.187491 7 H 7 1.4430 1.100 3.021075 -1.477962 -0.457136 8 H 8 1.4430 1.100 1.926761 0.519151 -1.270335 9 H 9 1.4430 1.100 -0.788001 -1.164933 -0.819717 10 H 10 1.4430 1.100 -3.134439 0.047884 0.693156 11 H 11 1.4430 1.100 -2.955428 -1.676679 0.121406 12 H 12 1.4430 1.100 2.081982 -1.377731 1.105731 13 H 13 1.4430 1.100 0.519396 0.482431 1.464661 14 H 14 1.4430 1.100 1.009806 1.933224 0.607733 15 H 15 1.4430 1.100 -0.542799 1.336796 -1.264737 16 H 16 1.4430 1.100 -1.364370 1.657019 0.249840 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\minimise step 75.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000262 -0.000052 0.000043 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=8686417. 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. Inv3: Mode=1 IEnd= 5116908. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1036. Iteration 1 A*A^-1 deviation from orthogonality is 5.29D-15 for 926 72. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 514. Iteration 1 A^-1*A deviation from orthogonality is 8.98D-12 for 986 825. Error on total polarization charges = 0.00556 SCF Done: E(RHF) = -231.695274946 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0018 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000029068 0.000001237 0.000010484 2 6 -0.000014461 -0.000014203 -0.000003293 3 6 -0.000023053 0.000000672 0.000007113 4 6 0.000028051 0.000010647 0.000001914 5 6 -0.000015877 0.000016101 -0.000006946 6 6 0.000042308 -0.000008382 0.000012782 7 1 0.000019371 0.000003516 -0.000011461 8 1 -0.000001526 0.000001083 -0.000001164 9 1 0.000008589 -0.000000075 0.000004509 10 1 -0.000018226 -0.000001182 -0.000004359 11 1 -0.000020976 0.000004562 -0.000010338 12 1 0.000013242 -0.000010149 0.000002819 13 1 0.000009809 -0.000004157 0.000001340 14 1 0.000008435 0.000004895 -0.000006130 15 1 -0.000008509 -0.000000858 0.000003028 16 1 0.000001892 -0.000003706 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042308 RMS 0.000012599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017364 RMS 0.000005974 Search for a local minimum. Step number 8 out of a maximum of 98 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 1 2 3 4 5 6 7 8 DE= -6.12D-07 DEPred=-1.90D-07 R= 3.22D+00 Trust test= 3.22D+00 RLast= 1.44D-02 DXMaxT set to 3.16D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00087 0.00265 0.00961 0.01247 0.01728 Eigenvalues --- 0.01998 0.02245 0.02567 0.03219 0.03480 Eigenvalues --- 0.03767 0.04789 0.05414 0.05778 0.06741 Eigenvalues --- 0.08362 0.09148 0.09180 0.09401 0.11841 Eigenvalues --- 0.12287 0.13535 0.13965 0.14364 0.16011 Eigenvalues --- 0.16184 0.18532 0.26105 0.30118 0.30748 Eigenvalues --- 0.35197 0.35225 0.35497 0.35534 0.36325 Eigenvalues --- 0.36506 0.36610 0.36738 0.36745 0.41103 Eigenvalues --- 0.60483 0.74029 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-9.06702910D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.05363 0.01260 -0.23279 0.19741 -0.03086 Iteration 1 RMS(Cart)= 0.00016028 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48976 0.00000 0.00000 0.00000 0.00000 2.48976 R2 9.14172 0.00000 -0.00014 -0.00022 -0.00036 9.14136 R3 2.02929 0.00000 0.00000 -0.00001 -0.00001 2.02929 R4 2.03135 0.00000 -0.00001 0.00000 0.00000 2.03135 R5 2.85271 0.00001 0.00003 -0.00001 0.00002 2.85274 R6 2.03582 0.00000 -0.00001 0.00001 0.00000 2.03581 R7 2.93522 0.00001 0.00005 0.00004 0.00008 2.93531 R8 2.04826 0.00000 0.00000 0.00000 0.00000 2.04825 R9 2.05335 -0.00001 -0.00001 -0.00002 -0.00003 2.05332 R10 2.85137 0.00000 -0.00003 0.00001 -0.00003 2.85134 R11 2.05406 0.00000 0.00000 -0.00001 -0.00001 2.05405 R12 2.04883 0.00000 0.00000 0.00001 0.00001 2.04884 R13 2.48974 0.00000 -0.00005 0.00005 0.00000 2.48974 R14 2.03253 -0.00001 -0.00006 0.00003 -0.00003 2.03250 R15 2.03174 -0.00001 -0.00007 0.00003 -0.00004 2.03170 R16 2.02951 0.00000 0.00000 -0.00001 -0.00001 2.02950 A1 1.04864 0.00001 0.00005 0.00009 0.00014 1.04878 A2 2.12596 0.00000 0.00001 -0.00001 0.00000 2.12596 A3 2.12599 -0.00001 -0.00003 -0.00005 -0.00007 2.12592 A4 2.36059 -0.00001 -0.00024 -0.00014 -0.00038 2.36022 A5 1.38690 -0.00001 -0.00001 -0.00008 -0.00009 1.38680 A6 2.03123 0.00001 0.00002 0.00006 0.00008 2.03131 A7 2.18167 -0.00001 -0.00005 0.00001 -0.00004 2.18163 A8 2.08992 0.00000 0.00003 -0.00002 0.00001 2.08992 A9 2.01160 0.00001 0.00003 0.00001 0.00003 2.01163 A10 1.95357 0.00000 -0.00001 0.00000 -0.00002 1.95355 A11 1.92532 0.00001 0.00001 0.00007 0.00008 1.92539 A12 1.90324 0.00000 0.00005 -0.00002 0.00003 1.90327 A13 1.90852 -0.00001 0.00000 -0.00005 -0.00006 1.90846 A14 1.88821 0.00000 -0.00006 0.00000 -0.00006 1.88815 A15 1.88329 0.00000 0.00002 0.00001 0.00003 1.88332 A16 1.95274 0.00000 0.00003 0.00003 0.00005 1.95279 A17 1.89355 -0.00001 -0.00005 -0.00006 -0.00012 1.89343 A18 1.90631 0.00000 -0.00003 0.00003 0.00000 1.90631 A19 1.91495 0.00000 0.00002 0.00001 0.00003 1.91498 A20 1.91589 0.00000 0.00004 0.00001 0.00004 1.91593 A21 1.87879 0.00000 0.00000 -0.00001 0.00000 1.87878 A22 2.17427 0.00000 0.00009 -0.00008 0.00002 2.17429 A23 2.01801 0.00001 -0.00001 0.00006 0.00004 2.01805 A24 2.09083 0.00000 -0.00008 0.00002 -0.00006 2.09077 A25 0.48418 0.00000 0.00008 -0.00001 0.00007 0.48425 A26 2.21124 -0.00001 0.00004 -0.00007 -0.00002 2.21122 A27 1.91401 -0.00001 -0.00017 -0.00004 -0.00021 1.91380 A28 2.12764 0.00000 0.00002 -0.00001 0.00001 2.12765 A29 2.12549 -0.00001 -0.00011 -0.00006 -0.00017 2.12533 A30 2.03005 0.00002 0.00009 0.00007 0.00016 2.03021 D1 0.91829 0.00000 -0.00002 -0.00003 -0.00005 0.91824 D2 -2.22052 0.00000 0.00010 0.00009 0.00019 -2.22033 D3 -3.14143 -0.00002 -0.00029 -0.00017 -0.00046 3.14130 D4 0.00295 -0.00001 -0.00017 -0.00005 -0.00022 0.00273 D5 -0.00249 0.00000 -0.00009 -0.00006 -0.00015 -0.00265 D6 -3.14130 0.00001 0.00003 0.00006 0.00008 -3.14121 D7 0.55817 0.00000 -0.00011 0.00008 -0.00002 0.55814 D8 -1.01167 0.00000 -0.00012 -0.00002 -0.00014 -1.01181 D9 2.67827 0.00000 -0.00007 0.00003 -0.00004 2.67823 D10 -1.29986 0.00000 -0.00024 -0.00002 -0.00026 -1.30012 D11 -2.86970 0.00000 -0.00025 -0.00012 -0.00038 -2.87007 D12 0.82024 0.00000 -0.00020 -0.00007 -0.00027 0.81996 D13 2.94089 0.00000 -0.00018 0.00002 -0.00016 2.94073 D14 1.37105 0.00000 -0.00019 -0.00008 -0.00028 1.37077 D15 -1.22220 -0.00001 -0.00014 -0.00003 -0.00017 -1.22237 D16 -2.07650 0.00001 0.00002 0.00019 0.00021 -2.07629 D17 0.05279 0.00000 0.00001 0.00017 0.00018 0.05297 D18 2.11811 0.00001 0.00007 0.00021 0.00028 2.11839 D19 1.06242 0.00000 -0.00010 0.00008 -0.00002 1.06240 D20 -3.09147 -0.00001 -0.00010 0.00005 -0.00005 -3.09153 D21 -1.02616 0.00000 -0.00004 0.00009 0.00005 -1.02611 D22 1.17210 0.00000 0.00003 -0.00012 -0.00009 1.17201 D23 -0.94290 0.00000 0.00002 -0.00010 -0.00007 -0.94297 D24 -2.98623 0.00000 0.00007 -0.00007 0.00000 -2.98623 D25 -0.96678 0.00000 0.00003 -0.00016 -0.00013 -0.96691 D26 -3.08178 0.00000 0.00002 -0.00014 -0.00012 -3.08190 D27 1.15807 0.00000 0.00007 -0.00011 -0.00004 1.15803 D28 -3.01370 0.00000 0.00004 -0.00014 -0.00010 -3.01380 D29 1.15449 0.00000 0.00003 -0.00012 -0.00009 1.15440 D30 -0.88885 0.00000 0.00008 -0.00009 -0.00002 -0.88886 D31 2.09746 0.00000 -0.00011 0.00004 -0.00006 2.09740 D32 -1.03083 0.00000 -0.00008 0.00001 -0.00007 -1.03090 D33 -2.08315 0.00000 -0.00014 -0.00002 -0.00016 -2.08331 D34 1.07175 0.00000 -0.00012 -0.00005 -0.00017 1.07158 D35 -0.02188 0.00000 -0.00011 -0.00001 -0.00012 -0.02200 D36 3.13302 0.00000 -0.00008 -0.00005 -0.00013 3.13289 D37 -1.89591 0.00000 -0.00001 0.00002 0.00001 -1.89590 D38 0.00955 -0.00001 0.00005 -0.00011 -0.00006 0.00949 D39 -3.13293 0.00000 0.00008 -0.00001 0.00007 -3.13286 D40 1.23186 0.00000 -0.00004 0.00005 0.00002 1.23188 D41 3.13732 0.00000 0.00003 -0.00008 -0.00005 3.13727 D42 -0.00516 0.00001 0.00005 0.00003 0.00008 -0.00508 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000782 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-1.721617D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3175 -DE/DX = 0.0 ! ! R2 R(1,6) 4.8376 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0749 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5096 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0773 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5533 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0839 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0866 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5089 -DE/DX = 0.0 ! ! R11 R(4,15) 1.087 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0842 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3175 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0756 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0752 -DE/DX = 0.0 ! ! R16 R(6,11) 1.074 -DE/DX = 0.0 ! ! A1 A(2,1,6) 60.0824 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.8087 -DE/DX = 0.0 ! ! A3 A(2,1,12) 121.8103 -DE/DX = 0.0 ! ! A4 A(6,1,7) 135.2521 -DE/DX = 0.0 ! ! A5 A(6,1,12) 79.4633 -DE/DX = 0.0 ! ! A6 A(7,1,12) 116.3808 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.0005 -DE/DX = 0.0 ! ! A8 A(1,2,8) 119.7434 -DE/DX = 0.0 ! ! A9 A(3,2,8) 115.2559 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9313 -DE/DX = 0.0 ! ! A11 A(2,3,13) 110.3125 -DE/DX = 0.0 ! ! A12 A(2,3,14) 109.0477 -DE/DX = 0.0 ! ! A13 A(4,3,13) 109.35 -DE/DX = 0.0 ! ! A14 A(4,3,14) 108.1863 -DE/DX = 0.0 ! ! A15 A(13,3,14) 107.9044 -DE/DX = 0.0 ! ! A16 A(3,4,5) 111.8839 -DE/DX = 0.0 ! ! A17 A(3,4,15) 108.4924 -DE/DX = 0.0 ! ! A18 A(3,4,16) 109.2234 -DE/DX = 0.0 ! ! A19 A(5,4,15) 109.7187 -DE/DX = 0.0 ! ! A20 A(5,4,16) 109.7723 -DE/DX = 0.0 ! ! A21 A(15,4,16) 107.6466 -DE/DX = 0.0 ! ! A22 A(4,5,6) 124.5762 -DE/DX = 0.0 ! ! A23 A(4,5,9) 115.6237 -DE/DX = 0.0 ! ! A24 A(6,5,9) 119.7957 -DE/DX = 0.0 ! ! A25 A(1,6,5) 27.7415 -DE/DX = 0.0 ! ! A26 A(1,6,10) 126.6947 -DE/DX = 0.0 ! ! A27 A(1,6,11) 109.6647 -DE/DX = 0.0 ! ! A28 A(5,6,10) 121.9047 -DE/DX = 0.0 ! ! A29 A(5,6,11) 121.7819 -DE/DX = 0.0 ! ! A30 A(10,6,11) 116.3134 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 52.614 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -127.2262 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0092 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.169 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -0.1428 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) -179.9831 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 31.9807 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -57.9643 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 153.4535 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -74.4767 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -164.4217 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 46.9961 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 168.5004 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 78.5554 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -70.0268 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -118.9744 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) 3.0249 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 121.3585 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 60.8722 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -177.1285 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -58.7948 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 67.1565 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -54.0241 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -171.0984 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -55.3925 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -176.5731 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 66.3526 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -172.6722 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 66.1472 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -50.9272 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 120.1755 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -59.062 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -119.3557 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 61.4068 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) -1.2535 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 179.509 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -108.6274 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 0.5474 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -179.5035 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 70.5803 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) 179.7551 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -0.2957 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.299291 0.934596 -0.140940 2 6 0 -1.658966 -0.186576 -0.403277 3 6 0 -0.687081 -0.867378 0.529896 4 6 0 0.733526 -0.974120 -0.089039 5 6 0 1.379877 0.379732 -0.250370 6 6 0 2.512541 0.740024 0.318055 7 1 0 -2.981165 1.374828 -0.844084 8 1 0 -1.814085 -0.682415 -1.347032 9 1 0 0.846417 1.079047 -0.869424 10 1 0 3.071424 0.069923 0.946200 11 1 0 2.928839 1.720125 0.178369 12 1 0 -2.169301 1.456969 0.789508 13 1 0 -0.629817 -0.331175 1.470123 14 1 0 -1.041989 -1.872697 0.739746 15 1 0 0.651749 -1.459312 -1.058257 16 1 0 1.351575 -1.602741 0.542098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317523 0.000000 3 C 2.509254 1.509591 0.000000 4 C 3.583835 2.538304 1.553254 0.000000 5 C 3.722382 3.094940 2.537008 1.508878 0.000000 6 C 4.837589 4.333634 3.586949 2.503780 1.317515 7 H 1.073856 2.092966 3.489718 4.459437 4.512361 8 H 2.074803 1.077307 2.197091 2.856215 3.540088 9 H 3.232187 2.845353 2.845748 2.199373 1.075570 10 H 5.547443 4.925797 3.895921 2.761796 2.095016 11 H 5.296447 5.002177 4.460226 3.485665 2.092786 12 H 1.074944 2.093901 2.768928 3.886958 3.852071 13 H 2.642887 2.142355 1.083891 2.168656 2.739407 14 H 3.199580 2.128418 1.086584 2.155639 3.452420 15 H 3.909080 2.718135 2.159880 1.086960 2.136571 16 H 4.498160 3.458701 2.167262 1.084197 2.135183 6 7 8 9 10 6 C 0.000000 7 H 5.651049 0.000000 8 H 4.849283 2.418115 0.000000 9 H 2.073889 3.839077 3.226318 0.000000 10 H 1.075152 6.445288 5.449140 3.043925 0.000000 11 H 1.073970 6.007727 5.531218 2.417712 1.825667 12 H 4.759824 1.826060 3.044330 3.462577 5.423435 13 H 3.514135 3.714141 3.076073 3.105072 3.759596 14 H 4.431571 4.100651 2.523400 3.855943 4.553742 15 H 3.192783 4.612622 2.601403 2.552806 3.494458 16 H 2.624231 5.436916 3.799634 3.072388 2.432897 11 12 13 14 15 11 H 0.000000 12 H 5.141378 0.000000 13 H 4.305867 2.455750 0.000000 14 H 5.384328 3.515677 1.754886 0.000000 15 H 4.101609 4.458392 3.050870 2.504486 0.000000 16 H 3.696147 4.671146 2.530617 2.416835 1.752559 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.292304 -0.960160 0.137793 2 6 0 1.690722 0.129544 -0.294075 3 6 0 0.658192 0.913102 0.479736 4 6 0 -0.707584 0.960120 -0.258535 5 6 0 -1.358508 -0.399550 -0.324177 6 6 0 -2.537457 -0.689589 0.187491 7 1 0 3.021075 -1.477962 -0.457136 8 1 0 1.926761 0.519151 -1.270335 9 1 0 -0.788001 -1.164933 -0.819717 10 1 0 -3.134439 0.047884 0.693156 11 1 0 -2.955428 -1.676679 0.121406 12 1 0 2.081982 -1.377731 1.105731 13 1 0 0.519396 0.482431 1.464661 14 1 0 1.009806 1.933224 0.607733 15 1 0 -0.542799 1.336796 -1.264737 16 1 0 -1.364370 1.657019 0.249840 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0139090 1.9211471 1.6558405 ********************************************************************** 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 -- -11.17491 -11.17263 -11.16865 -11.16848 -11.15938 Alpha occ. eigenvalues -- -11.15768 -1.10122 -1.05262 -0.97889 -0.86674 Alpha occ. eigenvalues -- -0.76822 -0.74912 -0.65469 -0.63779 -0.60167 Alpha occ. eigenvalues -- -0.59899 -0.54988 -0.52284 -0.50817 -0.47555 Alpha occ. eigenvalues -- -0.46566 -0.37374 -0.35649 Alpha virt. eigenvalues -- 0.18106 0.19163 0.29323 0.30135 0.30626 Alpha virt. eigenvalues -- 0.30972 0.33339 0.36032 0.36485 0.37602 Alpha virt. eigenvalues -- 0.38360 0.38760 0.43483 0.50444 0.52569 Alpha virt. eigenvalues -- 0.59644 0.60445 0.86459 0.87337 0.94177 Alpha virt. eigenvalues -- 0.94637 0.96527 1.00878 1.02563 1.03980 Alpha virt. eigenvalues -- 1.08302 1.10004 1.11250 1.11806 1.13754 Alpha virt. eigenvalues -- 1.16940 1.19348 1.29466 1.31519 1.34748 Alpha virt. eigenvalues -- 1.34906 1.38393 1.39684 1.40318 1.43527 Alpha virt. eigenvalues -- 1.44714 1.53939 1.59392 1.63683 1.65518 Alpha virt. eigenvalues -- 1.73817 1.76568 2.00989 2.07897 2.32478 Alpha virt. eigenvalues -- 2.48473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.227271 0.534120 -0.079336 0.000672 0.000151 0.000051 2 C 0.534120 5.309019 0.267185 -0.090894 -0.000131 0.000194 3 C -0.079336 0.267185 5.458629 0.249736 -0.090349 0.000590 4 C 0.000672 -0.090894 0.249736 5.468602 0.260303 -0.079967 5 C 0.000151 -0.000131 -0.090349 0.260303 5.314302 0.536561 6 C 0.000051 0.000194 0.000590 -0.079967 0.536561 5.228254 7 H 0.395478 -0.051513 0.002524 -0.000071 0.000002 0.000000 8 H -0.040412 0.396894 -0.039252 -0.000051 0.000159 0.000000 9 H 0.001565 0.004270 -0.001673 -0.038824 0.394770 -0.039688 10 H 0.000000 -0.000001 0.000010 -0.001544 -0.054444 0.399161 11 H 0.000000 0.000001 -0.000069 0.002587 -0.052004 0.396117 12 H 0.399038 -0.054459 -0.001561 -0.000003 0.000056 0.000003 13 H 0.002025 -0.049474 0.388770 -0.041248 -0.000249 0.000871 14 H 0.000953 -0.048279 0.387025 -0.044183 0.004058 -0.000027 15 H 0.000162 -0.001396 -0.047698 0.384089 -0.048110 0.000738 16 H -0.000048 0.003461 -0.037083 0.394287 -0.050552 0.001970 7 8 9 10 11 12 1 C 0.395478 -0.040412 0.001565 0.000000 0.000000 0.399038 2 C -0.051513 0.396894 0.004270 -0.000001 0.000001 -0.054459 3 C 0.002524 -0.039252 -0.001673 0.000010 -0.000069 -0.001561 4 C -0.000071 -0.000051 -0.038824 -0.001544 0.002587 -0.000003 5 C 0.000002 0.000159 0.394770 -0.054444 -0.052004 0.000056 6 C 0.000000 0.000000 -0.039688 0.399161 0.396117 0.000003 7 H 0.457128 -0.001893 0.000031 0.000000 0.000000 -0.020456 8 H -0.001893 0.446132 0.000080 0.000000 0.000000 0.002177 9 H 0.000031 0.000080 0.440328 0.002130 -0.001798 0.000041 10 H 0.000000 0.000000 0.002130 0.460417 -0.020797 0.000000 11 H 0.000000 0.000000 -0.001798 -0.020797 0.459135 0.000000 12 H -0.020456 0.002177 0.000041 0.000000 0.000000 0.457887 13 H 0.000056 0.002147 0.000315 0.000046 -0.000010 0.002197 14 H -0.000061 -0.000551 0.000019 -0.000001 0.000001 0.000057 15 H 0.000001 0.001954 -0.000107 0.000076 -0.000063 0.000005 16 H 0.000001 -0.000033 0.002120 0.002269 0.000059 0.000000 13 14 15 16 1 C 0.002025 0.000953 0.000162 -0.000048 2 C -0.049474 -0.048279 -0.001396 0.003461 3 C 0.388770 0.387025 -0.047698 -0.037083 4 C -0.041248 -0.044183 0.384089 0.394287 5 C -0.000249 0.004058 -0.048110 -0.050552 6 C 0.000871 -0.000027 0.000738 0.001970 7 H 0.000056 -0.000061 0.000001 0.000001 8 H 0.002147 -0.000551 0.001954 -0.000033 9 H 0.000315 0.000019 -0.000107 0.002120 10 H 0.000046 -0.000001 0.000076 0.002269 11 H -0.000010 0.000001 -0.000063 0.000059 12 H 0.002197 0.000057 0.000005 0.000000 13 H 0.489779 -0.021574 0.003101 -0.000764 14 H -0.021574 0.493872 -0.000570 -0.002181 15 H 0.003101 -0.000570 0.503858 -0.022370 16 H -0.000764 -0.002181 -0.022370 0.482061 Mulliken charges: 1 1 C -0.441689 2 C -0.218996 3 C -0.457447 4 C -0.463492 5 C -0.214523 6 C -0.444828 7 H 0.218774 8 H 0.232648 9 H 0.236422 10 H 0.212678 11 H 0.216842 12 H 0.215017 13 H 0.224013 14 H 0.231445 15 H 0.226332 16 H 0.226805 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007899 2 C 0.013652 3 C -0.001989 4 C -0.010356 5 C 0.021899 6 C -0.015308 Electronic spatial extent (au): = 773.6621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1627 Y= 0.4596 Z= -0.1030 Tot= 0.4984 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0794 YY= -37.2411 ZZ= -38.9764 XY= -0.9132 XZ= -2.2443 YZ= -0.1452 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3138 YY= 1.5246 ZZ= -0.2108 XY= -0.9132 XZ= -2.2443 YZ= -0.1452 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.9847 YYY= 0.1712 ZZZ= -0.2792 XYY= -0.2034 XXY= -5.0845 XXZ= 1.3467 XZZ= 4.1623 YZZ= 0.9184 YYZ= 0.0607 XYZ= -1.9158 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -770.9990 YYYY= -210.5243 ZZZZ= -90.0593 XXXY= -11.8134 XXXZ= -31.7131 YYYX= 3.0798 YYYZ= 1.5874 ZZZX= -2.8501 ZZZY= -3.1030 XXYY= -147.8465 XXZZ= -145.5534 YYZZ= -50.5521 XXYZ= 1.4170 YYXZ= 0.0777 ZZXY= -3.5474 N-N= 2.175026672863D+02 E-N=-9.732921325653D+02 KE= 2.312799060224D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RHF|3-21G|C6H10|PEW11|20-Mar-2014| 0||# opt rhf/3-21g scrf geom=connectivity||OPT_75step_Boat||0,1|C,-2.2 992913637,0.9345963459,-0.1409398525|C,-1.6589657346,-0.1865762737,-0. 4032772174|C,-0.6870808386,-0.8673777161,0.5298963674|C,0.7335259064,- 0.9741204836,-0.0890387057|C,1.3798769995,0.3797317953,-0.2503695761|C ,2.5125412753,0.7400244145,0.3180551468|H,-2.9811651229,1.3748279709,- 0.8440836647|H,-1.8140853619,-0.6824150042,-1.3470319603|H,0.846416807 6,1.0790466854,-0.8694243083|H,3.0714243433,0.0699230808,0.9462002967| H,2.9288385689,1.7201247933,0.1783694678|H,-2.1693008188,1.4569690648, 0.7895084966|H,-0.6298165419,-0.3311754527,1.470123348|H,-1.0419893427 ,-1.8726970267,0.739745899|H,0.6517491132,-1.4593120446,-1.0582571237| H,1.351574711,-1.6027413393,0.5420980665||Version=EM64W-G09RevD.01|Sta te=1-A|HF=-231.6952749|RMSD=9.500e-009|RMSF=1.260e-005|Dipole=-0.05954 75,-0.1850484,-0.0255876|Quadrupole=-1.229288,1.1270374,0.1022507,-0.5 230464,1.6481969,-0.0492971|PG=C01 [X(C6H10)]||@ ON THE SURVIVAL OF THE FITTEST - "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984 Job cpu time: 0 days 0 hours 1 minutes 23.0 seconds. File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 15:13:17 2014.