Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7900. 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 17-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\section f III ( The opt. post IRC)\ConformerMatchforPostIRCCalc_Gauche2conformer_Reopt_63 1Gd.chk Default route: MaxDisk=10GB -------------------------------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine -------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C(Iso=12) -0.1158 2.033 -1.04812 H(Iso=1) -1.18664 2.12247 -1.04226 H(Iso=1) 0.39406 2.47181 -1.88457 C(Iso=12) 0.53449 1.42172 -0.08088 H(Iso=1) 1.60843 1.35109 -0.12147 C(Iso=12) -0.1158 0.76746 1.11318 H(Iso=1) -1.18155 0.96349 1.11537 H(Iso=1) 0.29832 1.18373 2.02781 C(Iso=12) 0.1158 -0.76746 1.11318 H(Iso=1) -0.29832 -1.18373 2.02781 H(Iso=1) 1.18155 -0.96349 1.11537 C(Iso=12) -0.53449 -1.42172 -0.08088 H(Iso=1) -1.60843 -1.35109 -0.12147 C(Iso=12) 0.1158 -2.033 -1.04812 H(Iso=1) 1.18664 -2.12247 -1.04226 H(Iso=1) -0.39406 -2.47181 -1.88457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.077 estimate D2E/DX2 ! ! R5 R(4,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0836 estimate D2E/DX2 ! ! R7 R(6,8) 1.0869 estimate D2E/DX2 ! ! R8 R(6,9) 1.5523 estimate D2E/DX2 ! ! R9 R(9,10) 1.0869 estimate D2E/DX2 ! ! R10 R(9,11) 1.0836 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.077 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0746 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3308 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8069 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8621 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6999 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.7526 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5396 estimate D2E/DX2 ! ! A7 A(4,6,7) 110.3056 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.6125 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3737 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.6829 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.0027 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.7752 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.7752 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.0027 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3737 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.6829 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.6125 estimate D2E/DX2 ! ! A18 A(11,9,12) 110.3056 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5396 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.7526 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6999 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8069 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8621 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3308 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9562 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 1.0232 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.2138 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.1468 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -6.0181 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -124.4214 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 115.1563 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 175.0091 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 56.6059 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -63.8164 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 175.4662 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 58.3123 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -63.62 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -62.6015 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -179.7555 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.3123 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 54.5524 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -62.6015 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 175.4662 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -63.8164 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 115.1563 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 56.6059 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -124.4214 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 175.0091 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -6.0181 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 1.0232 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.1468 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9562 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.2138 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115803 2.033003 -1.048117 2 1 0 -1.186639 2.122473 -1.042265 3 1 0 0.394059 2.471808 -1.884569 4 6 0 0.534495 1.421721 -0.080876 5 1 0 1.608432 1.351086 -0.121469 6 6 0 -0.115803 0.767463 1.113181 7 1 0 -1.181553 0.963489 1.115367 8 1 0 0.298318 1.183730 2.027808 9 6 0 0.115803 -0.767463 1.113181 10 1 0 -0.298318 -1.183730 2.027808 11 1 0 1.181553 -0.963489 1.115367 12 6 0 -0.534495 -1.421721 -0.080876 13 1 0 -1.608432 -1.351086 -0.121469 14 6 0 0.115803 -2.033003 -1.048117 15 1 0 1.186639 -2.122473 -1.042265 16 1 0 -0.394059 -2.471808 -1.884569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074583 0.000000 3 H 1.073388 1.824861 0.000000 4 C 1.316095 2.092277 2.091820 0.000000 5 H 2.072842 3.042256 2.416452 1.077023 0.000000 6 C 2.504556 2.762008 3.485865 1.508878 2.199537 7 H 2.638247 2.449213 3.709069 2.141447 3.076364 8 H 3.217775 3.537186 4.120073 2.135174 2.522658 9 C 3.545061 3.833279 4.422307 2.528557 2.870636 10 H 4.454436 4.598417 5.398985 3.453766 3.831499 11 H 3.916983 4.448243 4.628286 2.745707 2.658806 12 C 3.611921 3.729728 4.390340 3.037746 3.504603 13 H 3.812962 3.618202 4.661867 3.504603 4.201185 14 C 4.072597 4.354810 4.590250 3.611921 3.812962 15 H 4.354810 4.863333 4.737623 3.729728 3.618202 16 H 4.590250 4.737623 5.006043 4.390340 4.661867 6 7 8 9 10 6 C 0.000000 7 H 1.083630 0.000000 8 H 1.086885 1.752447 0.000000 9 C 1.552300 2.163176 2.162639 0.000000 10 H 2.162639 2.494635 2.441484 1.086885 0.000000 11 H 2.163176 3.049182 2.494635 1.083630 1.752447 12 C 2.528557 2.745707 3.453766 1.508878 2.135174 13 H 2.870636 2.658806 3.831499 2.199537 2.522658 14 C 3.545061 3.916983 4.454436 2.504556 3.217775 15 H 3.833279 4.448243 4.598417 2.762008 3.537186 16 H 4.422307 4.628286 5.398985 3.485865 4.120073 11 12 13 14 15 11 H 0.000000 12 C 2.141447 0.000000 13 H 3.076364 1.077023 0.000000 14 C 2.638247 1.316095 2.072842 0.000000 15 H 2.449213 2.092277 3.042256 1.074583 0.000000 16 H 3.709069 2.091820 2.416452 1.073388 1.824861 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115803 2.033003 -1.048117 2 1 0 -1.186639 2.122473 -1.042265 3 1 0 0.394059 2.471808 -1.884569 4 6 0 0.534495 1.421721 -0.080876 5 1 0 1.608432 1.351086 -0.121469 6 6 0 -0.115803 0.767463 1.113181 7 1 0 -1.181553 0.963489 1.115367 8 1 0 0.298318 1.183730 2.027808 9 6 0 0.115803 -0.767463 1.113181 10 1 0 -0.298318 -1.183730 2.027808 11 1 0 1.181553 -0.963489 1.115367 12 6 0 -0.534495 -1.421721 -0.080876 13 1 0 -1.608432 -1.351086 -0.121469 14 6 0 0.115803 -2.033003 -1.048117 15 1 0 1.186639 -2.122473 -1.042265 16 1 0 -0.394059 -2.471808 -1.884569 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3365033 2.4011785 1.8812446 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1991631535 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.60D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607942961 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18341 -10.18322 -10.17909 -10.17908 -10.16691 Alpha occ. eigenvalues -- -10.16691 -0.81016 -0.76510 -0.71173 -0.63003 Alpha occ. eigenvalues -- -0.55373 -0.55196 -0.46971 -0.45798 -0.43192 Alpha occ. eigenvalues -- -0.42523 -0.39755 -0.36721 -0.35546 -0.33471 Alpha occ. eigenvalues -- -0.32721 -0.25131 -0.25042 Alpha virt. eigenvalues -- 0.02803 0.03344 0.11597 0.11681 0.13502 Alpha virt. eigenvalues -- 0.14955 0.15849 0.18259 0.18273 0.19455 Alpha virt. eigenvalues -- 0.19765 0.20294 0.23668 0.29326 0.31224 Alpha virt. eigenvalues -- 0.37192 0.38905 0.48341 0.49339 0.51749 Alpha virt. eigenvalues -- 0.53395 0.53824 0.58496 0.62434 0.64277 Alpha virt. eigenvalues -- 0.65744 0.66277 0.67659 0.68128 0.72435 Alpha virt. eigenvalues -- 0.75732 0.77753 0.81643 0.85757 0.86737 Alpha virt. eigenvalues -- 0.86848 0.89311 0.90929 0.92793 0.93517 Alpha virt. eigenvalues -- 0.95022 0.96621 0.99924 1.00007 1.09215 Alpha virt. eigenvalues -- 1.12262 1.17654 1.23831 1.33830 1.37088 Alpha virt. eigenvalues -- 1.41381 1.49496 1.49867 1.58970 1.61877 Alpha virt. eigenvalues -- 1.67977 1.71876 1.76922 1.86428 1.90429 Alpha virt. eigenvalues -- 1.90948 1.96301 2.00449 2.00689 2.03685 Alpha virt. eigenvalues -- 2.13058 2.18290 2.22523 2.23898 2.26717 Alpha virt. eigenvalues -- 2.33068 2.39708 2.44909 2.48870 2.53038 Alpha virt. eigenvalues -- 2.59763 2.63410 2.78434 2.81000 2.89204 Alpha virt. eigenvalues -- 2.91236 4.09388 4.18000 4.19322 4.37415 Alpha virt. eigenvalues -- 4.40307 4.51365 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.986444 0.370461 0.365960 0.698928 -0.048370 -0.033717 2 H 0.370461 0.578391 -0.046123 -0.035049 0.006726 -0.014192 3 H 0.365960 -0.046123 0.572848 -0.024419 -0.009153 0.005551 4 C 0.698928 -0.035049 -0.024419 4.741756 0.368773 0.402330 5 H -0.048370 0.006726 -0.009153 0.368773 0.614927 -0.059349 6 C -0.033717 -0.014192 0.005551 0.402330 -0.059349 5.063231 7 H -0.006977 0.007235 0.000048 -0.038856 0.005559 0.370268 8 H 0.001713 0.000182 -0.000228 -0.033897 -0.002246 0.362474 9 C -0.002510 0.000255 -0.000136 -0.050327 -0.001236 0.339257 10 H -0.000062 -0.000014 0.000004 0.005148 -0.000092 -0.035892 11 H 0.000201 0.000025 0.000004 -0.005883 0.003840 -0.037882 12 C 0.002103 0.000061 -0.000047 -0.001450 -0.000578 -0.050327 13 H 0.000256 0.000043 0.000001 -0.000578 0.000028 -0.001236 14 C 0.000225 0.000028 0.000046 0.002103 0.000256 -0.002510 15 H 0.000028 0.000001 0.000000 0.000061 0.000043 0.000255 16 H 0.000046 0.000000 -0.000001 -0.000047 0.000001 -0.000136 7 8 9 10 11 12 1 C -0.006977 0.001713 -0.002510 -0.000062 0.000201 0.002103 2 H 0.007235 0.000182 0.000255 -0.000014 0.000025 0.000061 3 H 0.000048 -0.000228 -0.000136 0.000004 0.000004 -0.000047 4 C -0.038856 -0.033897 -0.050327 0.005148 -0.005883 -0.001450 5 H 0.005559 -0.002246 -0.001236 -0.000092 0.003840 -0.000578 6 C 0.370268 0.362474 0.339257 -0.035892 -0.037882 -0.050327 7 H 0.595118 -0.035103 -0.037882 -0.002805 0.005551 -0.005883 8 H -0.035103 0.600417 -0.035892 -0.002905 -0.002805 0.005148 9 C -0.037882 -0.035892 5.063231 0.362474 0.370268 0.402330 10 H -0.002805 -0.002905 0.362474 0.600417 -0.035103 -0.033897 11 H 0.005551 -0.002805 0.370268 -0.035103 0.595118 -0.038856 12 C -0.005883 0.005148 0.402330 -0.033897 -0.038856 4.741756 13 H 0.003840 -0.000092 -0.059349 -0.002246 0.005559 0.368773 14 C 0.000201 -0.000062 -0.033717 0.001713 -0.006977 0.698928 15 H 0.000025 -0.000014 -0.014192 0.000182 0.007235 -0.035049 16 H 0.000004 0.000004 0.005551 -0.000228 0.000048 -0.024419 13 14 15 16 1 C 0.000256 0.000225 0.000028 0.000046 2 H 0.000043 0.000028 0.000001 0.000000 3 H 0.000001 0.000046 0.000000 -0.000001 4 C -0.000578 0.002103 0.000061 -0.000047 5 H 0.000028 0.000256 0.000043 0.000001 6 C -0.001236 -0.002510 0.000255 -0.000136 7 H 0.003840 0.000201 0.000025 0.000004 8 H -0.000092 -0.000062 -0.000014 0.000004 9 C -0.059349 -0.033717 -0.014192 0.005551 10 H -0.002246 0.001713 0.000182 -0.000228 11 H 0.005559 -0.006977 0.007235 0.000048 12 C 0.368773 0.698928 -0.035049 -0.024419 13 H 0.614927 -0.048370 0.006726 -0.009153 14 C -0.048370 4.986444 0.370461 0.365960 15 H 0.006726 0.370461 0.578391 -0.046123 16 H -0.009153 0.365960 -0.046123 0.572848 Mulliken charges: 1 1 C -0.334728 2 H 0.131968 3 H 0.135645 4 C -0.028592 5 H 0.120871 6 C -0.308125 7 H 0.139655 8 H 0.143306 9 C -0.308125 10 H 0.143306 11 H 0.139655 12 C -0.028592 13 H 0.120871 14 C -0.334728 15 H 0.131968 16 H 0.135645 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067115 4 C 0.092279 6 C -0.025164 9 C -0.025164 12 C 0.092279 14 C -0.067115 Electronic spatial extent (au): = 704.4287 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4095 Tot= 0.4095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6561 YY= -40.7363 ZZ= -37.1093 XY= -0.1214 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1778 YY= -2.9024 ZZ= 0.7246 XY= -0.1214 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.6263 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5788 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.0008 XYZ= -0.1530 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.4091 YYYY= -631.4297 ZZZZ= -267.5546 XXXY= -12.7348 XXXZ= 0.0000 YYYX= -15.2101 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -110.6179 XXZZ= -62.5779 YYZZ= -130.9590 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.4162 N-N= 2.201991631535D+02 E-N=-9.826909102665D+02 KE= 2.325025097871D+02 Symmetry A KE= 1.172889088789D+02 Symmetry B KE= 1.152136009082D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.003888057 0.006285346 -0.008425461 2 1 -0.009871771 0.000700848 -0.000009775 3 1 0.004558179 0.004162402 -0.007909297 4 6 -0.002977832 -0.007017145 0.018206228 5 1 0.010071796 -0.000896311 -0.000648952 6 6 0.008415289 -0.006205415 -0.008600987 7 1 -0.008616981 0.003259472 0.000078086 8 1 0.002224408 0.002751309 0.007310158 9 6 -0.008415289 0.006205415 -0.008600987 10 1 -0.002224408 -0.002751309 0.007310158 11 1 0.008616981 -0.003259472 0.000078086 12 6 0.002977832 0.007017145 0.018206228 13 1 -0.010071796 0.000896311 -0.000648952 14 6 0.003888057 -0.006285346 -0.008425461 15 1 0.009871771 -0.000700848 -0.000009775 16 1 -0.004558179 -0.004162402 -0.007909297 ------------------------------------------------------------------- Cartesian Forces: Max 0.018206228 RMS 0.006923973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021736569 RMS 0.005459880 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03199 0.03199 0.03199 0.03199 0.04203 Eigenvalues --- 0.04203 0.05446 0.05446 0.09098 0.09098 Eigenvalues --- 0.12679 0.12679 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27456 0.31463 0.31463 Eigenvalues --- 0.35175 0.35175 0.35559 0.35559 0.36356 Eigenvalues --- 0.36356 0.36657 0.36657 0.36805 0.36805 Eigenvalues --- 0.62914 0.62914 RFO step: Lambda=-5.21014746D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09083514 RMS(Int)= 0.00100367 Iteration 2 RMS(Cart)= 0.00208611 RMS(Int)= 0.00013125 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00013124 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013124 ClnCor: largest displacement from symmetrization is 9.09D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03067 0.00990 0.00000 0.02662 0.02662 2.05728 R2 2.02841 0.01003 0.00000 0.02687 0.02687 2.05528 R3 2.48706 0.02174 0.00000 0.03427 0.03427 2.52133 R4 2.03528 0.01013 0.00000 0.02746 0.02746 2.06274 R5 2.85137 -0.00046 0.00000 -0.00145 -0.00145 2.84991 R6 2.04776 0.00906 0.00000 0.02512 0.02512 2.07289 R7 2.05391 0.00805 0.00000 0.02256 0.02256 2.07647 R8 2.93342 0.00302 0.00000 0.01079 0.01079 2.94421 R9 2.05391 0.00805 0.00000 0.02256 0.02256 2.07647 R10 2.04776 0.00906 0.00000 0.02512 0.02512 2.07289 R11 2.85137 -0.00046 0.00000 -0.00145 -0.00145 2.84991 R12 2.03528 0.01013 0.00000 0.02746 0.02746 2.06274 R13 2.48706 0.02174 0.00000 0.03427 0.03427 2.52133 R14 2.03067 0.00990 0.00000 0.02662 0.02662 2.05728 R15 2.02841 0.01003 0.00000 0.02687 0.02687 2.05528 A1 2.03036 -0.00015 0.00000 -0.00093 -0.00093 2.02942 A2 2.12593 -0.00017 0.00000 -0.00100 -0.00101 2.12492 A3 2.12690 0.00032 0.00000 0.00194 0.00194 2.12884 A4 2.08916 -0.00133 0.00000 -0.00605 -0.00606 2.08309 A5 2.17734 0.00245 0.00000 0.01091 0.01090 2.18824 A6 2.01655 -0.00111 0.00000 -0.00472 -0.00473 2.01182 A7 1.92520 -0.00279 0.00000 -0.00762 -0.00816 1.91704 A8 1.91310 -0.00164 0.00000 -0.00940 -0.00926 1.90383 A9 1.94384 0.00696 0.00000 0.03529 0.03514 1.97898 A10 1.87942 0.00038 0.00000 -0.01305 -0.01310 1.86632 A11 1.90246 -0.00019 0.00000 0.01138 0.01117 1.91363 A12 1.89849 -0.00292 0.00000 -0.01830 -0.01816 1.88032 A13 1.89849 -0.00292 0.00000 -0.01830 -0.01816 1.88032 A14 1.90246 -0.00019 0.00000 0.01138 0.01117 1.91363 A15 1.94384 0.00696 0.00000 0.03529 0.03514 1.97898 A16 1.87942 0.00038 0.00000 -0.01305 -0.01310 1.86632 A17 1.91310 -0.00164 0.00000 -0.00940 -0.00926 1.90383 A18 1.92520 -0.00279 0.00000 -0.00762 -0.00816 1.91704 A19 2.01655 -0.00111 0.00000 -0.00472 -0.00473 2.01182 A20 2.17734 0.00245 0.00000 0.01091 0.01090 2.18824 A21 2.08916 -0.00133 0.00000 -0.00605 -0.00606 2.08309 A22 2.12593 -0.00017 0.00000 -0.00100 -0.00101 2.12492 A23 2.12690 0.00032 0.00000 0.00194 0.00194 2.12884 A24 2.03036 -0.00015 0.00000 -0.00093 -0.00093 2.02942 D1 3.14083 -0.00001 0.00000 0.00153 0.00152 -3.14084 D2 0.01786 -0.00023 0.00000 -0.00797 -0.00797 0.00989 D3 -0.00373 0.00012 0.00000 0.00493 0.00493 0.00120 D4 -3.12670 -0.00010 0.00000 -0.00456 -0.00456 -3.13126 D5 -0.10504 -0.00114 0.00000 0.01372 0.01379 -0.09125 D6 -2.17156 0.00109 0.00000 0.04010 0.04005 -2.13152 D7 2.00986 0.00137 0.00000 0.04654 0.04653 2.05638 D8 3.05448 -0.00135 0.00000 0.00460 0.00467 3.05915 D9 0.98796 0.00089 0.00000 0.03098 0.03092 1.01888 D10 -1.11381 0.00116 0.00000 0.03742 0.03740 -1.07640 D11 3.06246 -0.00102 0.00000 -0.05213 -0.05229 3.01018 D12 1.01774 0.00028 0.00000 -0.03261 -0.03264 0.98510 D13 -1.11038 -0.00060 0.00000 -0.05366 -0.05402 -1.16440 D14 -1.09260 -0.00013 0.00000 -0.03108 -0.03090 -1.12350 D15 -3.13732 0.00116 0.00000 -0.01155 -0.01125 3.13461 D16 1.01774 0.00028 0.00000 -0.03261 -0.03264 0.98510 D17 0.95212 -0.00143 0.00000 -0.05061 -0.05055 0.90157 D18 -1.09260 -0.00013 0.00000 -0.03108 -0.03090 -1.12350 D19 3.06246 -0.00102 0.00000 -0.05213 -0.05229 3.01018 D20 -1.11381 0.00116 0.00000 0.03742 0.03740 -1.07640 D21 2.00986 0.00137 0.00000 0.04654 0.04653 2.05638 D22 0.98796 0.00089 0.00000 0.03098 0.03092 1.01888 D23 -2.17156 0.00109 0.00000 0.04010 0.04005 -2.13152 D24 3.05448 -0.00135 0.00000 0.00460 0.00467 3.05915 D25 -0.10504 -0.00114 0.00000 0.01372 0.01379 -0.09125 D26 0.01786 -0.00023 0.00000 -0.00797 -0.00797 0.00989 D27 -3.12670 -0.00010 0.00000 -0.00456 -0.00456 -3.13126 D28 3.14083 -0.00001 0.00000 0.00153 0.00152 -3.14084 D29 -0.00373 0.00012 0.00000 0.00493 0.00493 0.00120 Item Value Threshold Converged? Maximum Force 0.021737 0.000450 NO RMS Force 0.005460 0.000300 NO Maximum Displacement 0.330726 0.001800 NO RMS Displacement 0.091205 0.001200 NO Predicted change in Energy=-2.716092D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109958 2.160460 -1.029788 2 1 0 -1.194273 2.257669 -1.032928 3 1 0 0.419443 2.646821 -1.845925 4 6 0 0.531308 1.481523 -0.076905 5 1 0 1.619933 1.409536 -0.111622 6 6 0 -0.124428 0.769004 1.079260 7 1 0 -1.203147 0.967993 1.075654 8 1 0 0.272232 1.172248 2.021314 9 6 0 0.124428 -0.769004 1.079260 10 1 0 -0.272232 -1.172248 2.021314 11 1 0 1.203147 -0.967993 1.075654 12 6 0 -0.531308 -1.481523 -0.076905 13 1 0 -1.619933 -1.409536 -0.111622 14 6 0 0.109958 -2.160460 -1.029788 15 1 0 1.194273 -2.257669 -1.032928 16 1 0 -0.419443 -2.646821 -1.845925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088668 0.000000 3 H 1.087608 1.848372 0.000000 4 C 1.334228 2.119908 2.121288 0.000000 5 H 2.097484 3.080241 2.445374 1.091554 0.000000 6 C 2.526746 2.796790 3.518338 1.508109 2.207097 7 H 2.655170 2.471733 3.739904 2.144864 3.094247 8 H 3.229839 3.557692 4.141446 2.136656 2.534171 9 C 3.617289 3.919319 4.506839 2.562643 2.898408 10 H 4.521339 4.684324 5.478982 3.477169 3.846468 11 H 3.993038 4.538572 4.713459 2.789245 2.689978 12 C 3.788082 3.916000 4.590923 3.147824 3.603784 13 H 3.983456 3.805047 4.860132 3.603784 4.294635 14 C 4.326513 4.606614 4.885878 3.788082 3.983456 15 H 4.606614 5.108173 5.031436 3.916000 3.805047 16 H 4.885878 5.031436 5.359698 4.590923 4.860132 6 7 8 9 10 6 C 0.000000 7 H 1.096925 0.000000 8 H 1.098823 1.764294 0.000000 9 C 1.558011 2.186235 2.162816 0.000000 10 H 2.162816 2.518235 2.406887 1.098823 0.000000 11 H 2.186235 3.088412 2.518235 1.096925 1.764294 12 C 2.562643 2.789245 3.477169 1.508109 2.136656 13 H 2.898408 2.689978 3.846468 2.207097 2.534171 14 C 3.617289 3.993038 4.521339 2.526746 3.229839 15 H 3.919319 4.538572 4.684324 2.796790 3.557692 16 H 4.506839 4.713459 5.478982 3.518338 4.141446 11 12 13 14 15 11 H 0.000000 12 C 2.144864 0.000000 13 H 3.094247 1.091554 0.000000 14 C 2.655170 1.334228 2.097484 0.000000 15 H 2.471733 2.119908 3.080241 1.088668 0.000000 16 H 3.739904 2.121288 2.445374 1.087608 1.848372 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132418 2.159200 -1.027262 2 1 0 -1.217684 2.245129 -1.030402 3 1 0 0.391897 2.651039 -1.843398 4 6 0 0.515874 1.486968 -0.074379 5 1 0 1.605188 1.426304 -0.109096 6 6 0 -0.132418 0.767668 1.081787 7 1 0 -1.213147 0.955430 1.078181 8 1 0 0.260028 1.175016 2.023841 9 6 0 0.132418 -0.767668 1.081787 10 1 0 -0.260028 -1.175016 2.023841 11 1 0 1.213147 -0.955430 1.078181 12 6 0 -0.515874 -1.486968 -0.074379 13 1 0 -1.605188 -1.426304 -0.109096 14 6 0 0.132418 -2.159200 -1.027262 15 1 0 1.217684 -2.245129 -1.030402 16 1 0 -0.391897 -2.651039 -1.843398 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5172328 2.1880378 1.7689875 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.9159858559 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.77D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\section f III ( The opt. post IRC)\ConformerMatchforPostIRCCalc_Gauche2conformer_Reopt_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000000 0.000000 -0.005817 Ang= -0.67 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610482345 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000949152 -0.000144336 0.000579541 2 1 0.000170652 -0.000347045 0.000160035 3 1 0.000040075 -0.000076332 0.000646104 4 6 -0.002121307 -0.000779684 0.000872727 5 1 0.000110744 0.000011960 -0.000839935 6 6 0.002306831 -0.002090270 -0.002294630 7 1 -0.000490822 -0.000123158 0.000057536 8 1 -0.000362197 0.000099895 0.000818621 9 6 -0.002306831 0.002090270 -0.002294630 10 1 0.000362197 -0.000099895 0.000818621 11 1 0.000490822 0.000123158 0.000057536 12 6 0.002121307 0.000779684 0.000872727 13 1 -0.000110744 -0.000011960 -0.000839935 14 6 -0.000949152 0.000144336 0.000579541 15 1 -0.000170652 0.000347045 0.000160035 16 1 -0.000040075 0.000076332 0.000646104 ------------------------------------------------------------------- Cartesian Forces: Max 0.002306831 RMS 0.001009781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003501734 RMS 0.000707103 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.54D-03 DEPred=-2.72D-03 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 5.0454D-01 6.1124D-01 Trust test= 9.35D-01 RLast= 2.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00644 0.00649 0.01713 0.01714 Eigenvalues --- 0.03194 0.03199 0.03199 0.03200 0.03965 Eigenvalues --- 0.04008 0.05354 0.05393 0.09437 0.09470 Eigenvalues --- 0.12861 0.12911 0.15955 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.21716 0.21972 Eigenvalues --- 0.22000 0.22001 0.27616 0.30960 0.31463 Eigenvalues --- 0.34878 0.35175 0.35470 0.35559 0.36340 Eigenvalues --- 0.36356 0.36657 0.36693 0.36805 0.37597 Eigenvalues --- 0.62914 0.65878 RFO step: Lambda=-2.01457326D-04 EMin= 2.35212511D-03 Quartic linear search produced a step of -0.00448. Iteration 1 RMS(Cart)= 0.02671098 RMS(Int)= 0.00018063 Iteration 2 RMS(Cart)= 0.00030376 RMS(Int)= 0.00000427 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000427 ClnCor: largest displacement from symmetrization is 5.15D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05728 -0.00020 -0.00012 0.00022 0.00010 2.05738 R2 2.05528 -0.00050 -0.00012 -0.00058 -0.00070 2.05458 R3 2.52133 -0.00184 -0.00015 -0.00192 -0.00207 2.51925 R4 2.06274 0.00014 -0.00012 0.00116 0.00104 2.06378 R5 2.84991 -0.00209 0.00001 -0.00664 -0.00663 2.84328 R6 2.07289 0.00046 -0.00011 0.00201 0.00190 2.07478 R7 2.07647 0.00061 -0.00010 0.00237 0.00227 2.07874 R8 2.94421 -0.00350 -0.00005 -0.01237 -0.01242 2.93180 R9 2.07647 0.00061 -0.00010 0.00237 0.00227 2.07874 R10 2.07289 0.00046 -0.00011 0.00201 0.00190 2.07478 R11 2.84991 -0.00209 0.00001 -0.00664 -0.00663 2.84328 R12 2.06274 0.00014 -0.00012 0.00116 0.00104 2.06378 R13 2.52133 -0.00184 -0.00015 -0.00192 -0.00207 2.51925 R14 2.05728 -0.00020 -0.00012 0.00022 0.00010 2.05738 R15 2.05528 -0.00050 -0.00012 -0.00058 -0.00070 2.05458 A1 2.02942 0.00042 0.00000 0.00259 0.00260 2.03202 A2 2.12492 -0.00022 0.00000 -0.00142 -0.00141 2.12351 A3 2.12884 -0.00020 -0.00001 -0.00117 -0.00118 2.12766 A4 2.08309 -0.00073 0.00003 -0.00467 -0.00465 2.07845 A5 2.18824 -0.00001 -0.00005 0.00027 0.00022 2.18846 A6 2.01182 0.00074 0.00002 0.00444 0.00445 2.01627 A7 1.91704 -0.00002 0.00004 -0.00016 -0.00012 1.91692 A8 1.90383 0.00031 0.00004 0.00418 0.00422 1.90805 A9 1.97898 0.00021 -0.00016 0.00263 0.00247 1.98145 A10 1.86632 -0.00011 0.00006 -0.00336 -0.00331 1.86301 A11 1.91363 -0.00012 -0.00005 -0.00153 -0.00158 1.91204 A12 1.88032 -0.00028 0.00008 -0.00210 -0.00203 1.87829 A13 1.88032 -0.00028 0.00008 -0.00210 -0.00203 1.87829 A14 1.91363 -0.00012 -0.00005 -0.00153 -0.00158 1.91204 A15 1.97898 0.00021 -0.00016 0.00263 0.00247 1.98145 A16 1.86632 -0.00011 0.00006 -0.00336 -0.00331 1.86301 A17 1.90383 0.00031 0.00004 0.00418 0.00422 1.90805 A18 1.91704 -0.00002 0.00004 -0.00016 -0.00012 1.91692 A19 2.01182 0.00074 0.00002 0.00444 0.00445 2.01627 A20 2.18824 -0.00001 -0.00005 0.00027 0.00022 2.18846 A21 2.08309 -0.00073 0.00003 -0.00467 -0.00465 2.07845 A22 2.12492 -0.00022 0.00000 -0.00142 -0.00141 2.12351 A23 2.12884 -0.00020 -0.00001 -0.00117 -0.00118 2.12766 A24 2.02942 0.00042 0.00000 0.00259 0.00260 2.03202 D1 -3.14084 -0.00012 -0.00001 -0.00275 -0.00277 3.13958 D2 0.00989 -0.00021 0.00004 -0.00769 -0.00764 0.00225 D3 0.00120 -0.00021 -0.00002 -0.00538 -0.00541 -0.00421 D4 -3.13126 -0.00030 0.00002 -0.01031 -0.01029 -3.14155 D5 -0.09125 0.00026 -0.00006 0.03209 0.03203 -0.05922 D6 -2.13152 0.00023 -0.00018 0.03381 0.03364 -2.09788 D7 2.05638 0.00023 -0.00021 0.03185 0.03164 2.08802 D8 3.05915 0.00018 -0.00002 0.02737 0.02734 3.08650 D9 1.01888 0.00015 -0.00014 0.02910 0.02896 1.04784 D10 -1.07640 0.00015 -0.00017 0.02713 0.02696 -1.04945 D11 3.01018 -0.00015 0.00023 -0.01409 -0.01386 2.99632 D12 0.98510 0.00020 0.00015 -0.00813 -0.00798 0.97712 D13 -1.16440 0.00018 0.00024 -0.00864 -0.00840 -1.17280 D14 -1.12350 -0.00013 0.00014 -0.01358 -0.01344 -1.13695 D15 3.13461 0.00022 0.00005 -0.00762 -0.00757 3.12704 D16 0.98510 0.00020 0.00015 -0.00813 -0.00798 0.97712 D17 0.90157 -0.00048 0.00023 -0.01955 -0.01932 0.88225 D18 -1.12350 -0.00013 0.00014 -0.01358 -0.01344 -1.13695 D19 3.01018 -0.00015 0.00023 -0.01409 -0.01386 2.99632 D20 -1.07640 0.00015 -0.00017 0.02713 0.02696 -1.04945 D21 2.05638 0.00023 -0.00021 0.03185 0.03164 2.08802 D22 1.01888 0.00015 -0.00014 0.02910 0.02896 1.04784 D23 -2.13152 0.00023 -0.00018 0.03381 0.03364 -2.09788 D24 3.05915 0.00018 -0.00002 0.02737 0.02734 3.08650 D25 -0.09125 0.00026 -0.00006 0.03209 0.03203 -0.05922 D26 0.00989 -0.00021 0.00004 -0.00769 -0.00764 0.00225 D27 -3.13126 -0.00030 0.00002 -0.01031 -0.01029 -3.14155 D28 -3.14084 -0.00012 -0.00001 -0.00275 -0.00277 3.13958 D29 0.00120 -0.00021 -0.00002 -0.00538 -0.00541 -0.00421 Item Value Threshold Converged? Maximum Force 0.003502 0.000450 NO RMS Force 0.000707 0.000300 NO Maximum Displacement 0.078102 0.001800 NO RMS Displacement 0.026681 0.001200 NO Predicted change in Energy=-1.026467D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111661 2.188704 -1.015901 2 1 0 -1.194750 2.298999 -1.008016 3 1 0 0.419480 2.685996 -1.823787 4 6 0 0.526815 1.483102 -0.082245 5 1 0 1.614505 1.398521 -0.131927 6 6 0 -0.127474 0.765174 1.066801 7 1 0 -1.208382 0.957599 1.059273 8 1 0 0.259360 1.167154 2.014862 9 6 0 0.127474 -0.765174 1.066801 10 1 0 -0.259360 -1.167154 2.014862 11 1 0 1.208382 -0.957599 1.059273 12 6 0 -0.526815 -1.483102 -0.082245 13 1 0 -1.614505 -1.398521 -0.131927 14 6 0 0.111661 -2.188704 -1.015901 15 1 0 1.194750 -2.298999 -1.008016 16 1 0 -0.419480 -2.685996 -1.823787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088719 0.000000 3 H 1.087239 1.849592 0.000000 4 C 1.333132 2.118142 2.119303 0.000000 5 H 2.094146 3.077387 2.438866 1.092105 0.000000 6 C 2.522764 2.792232 3.513434 1.504600 2.207390 7 H 2.650428 2.464391 3.734880 2.142458 3.095491 8 H 3.219743 3.540240 4.131313 2.137571 2.549246 9 C 3.622186 3.929669 4.511247 2.556272 2.886137 10 H 4.524282 4.693289 5.481133 3.469839 3.834418 11 H 3.993506 4.544685 4.712769 2.779320 2.671179 12 C 3.811329 3.950630 4.616257 3.147778 3.590469 13 H 3.988500 3.823006 4.866494 3.590469 4.271996 14 C 4.383101 4.673997 4.950771 3.811329 3.988500 15 H 4.673997 5.181824 5.110450 3.950630 3.823006 16 H 4.950771 5.110450 5.437109 4.616257 4.866494 6 7 8 9 10 6 C 0.000000 7 H 1.097928 0.000000 8 H 1.100022 1.763896 0.000000 9 C 1.551439 2.180027 2.156410 0.000000 10 H 2.156410 2.515625 2.391248 1.100022 0.000000 11 H 2.180027 3.083623 2.515625 1.097928 1.763896 12 C 2.556272 2.779320 3.469839 1.504600 2.137571 13 H 2.886137 2.671179 3.834418 2.207390 2.549246 14 C 3.622186 3.993506 4.524282 2.522764 3.219743 15 H 3.929669 4.544685 4.693289 2.792232 3.540240 16 H 4.511247 4.712769 5.481133 3.513434 4.131313 11 12 13 14 15 11 H 0.000000 12 C 2.142458 0.000000 13 H 3.095491 1.092105 0.000000 14 C 2.650428 1.333132 2.094146 0.000000 15 H 2.464391 2.118142 3.077387 1.088719 0.000000 16 H 3.734880 2.119303 2.438866 1.087239 1.849592 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135966 2.187329 -1.012525 2 1 0 -1.220214 2.285586 -1.004639 3 1 0 0.389618 2.690490 -1.820411 4 6 0 0.510308 1.488863 -0.078868 5 1 0 1.598871 1.416368 -0.128551 6 6 0 -0.135966 0.763711 1.070178 7 1 0 -1.218944 0.944117 1.062650 8 1 0 0.246379 1.169963 2.018239 9 6 0 0.135966 -0.763711 1.070178 10 1 0 -0.246379 -1.169963 2.018239 11 1 0 1.218944 -0.944117 1.062650 12 6 0 -0.510308 -1.488863 -0.078868 13 1 0 -1.598871 -1.416368 -0.128551 14 6 0 0.135966 -2.187329 -1.012525 15 1 0 1.220214 -2.285586 -1.004639 16 1 0 -0.389618 -2.690490 -1.820411 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6234171 2.1555107 1.7576161 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.9719750407 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.72D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\section f III ( The opt. post IRC)\ConformerMatchforPostIRCCalc_Gauche2conformer_Reopt_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000748 Ang= -0.09 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610616410 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000077736 0.000360909 -0.000025946 2 1 0.000204612 -0.000100828 0.000000383 3 1 -0.000080198 -0.000145210 0.000242387 4 6 -0.000294390 -0.000065745 0.000252748 5 1 -0.000170601 -0.000113993 -0.000293543 6 6 0.000550848 -0.000708587 -0.000216673 7 1 0.000003267 0.000083170 0.000039463 8 1 -0.000265033 0.000317205 0.000001181 9 6 -0.000550848 0.000708587 -0.000216673 10 1 0.000265033 -0.000317205 0.000001181 11 1 -0.000003267 -0.000083170 0.000039463 12 6 0.000294390 0.000065745 0.000252748 13 1 0.000170601 0.000113993 -0.000293543 14 6 -0.000077736 -0.000360909 -0.000025946 15 1 -0.000204612 0.000100828 0.000000383 16 1 0.000080198 0.000145210 0.000242387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000708587 RMS 0.000257410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372885 RMS 0.000147531 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.34D-04 DEPred=-1.03D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 8.4853D-01 3.4437D-01 Trust test= 1.31D+00 RLast= 1.15D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00250 0.00382 0.00649 0.01708 0.01717 Eigenvalues --- 0.03175 0.03199 0.03199 0.03239 0.03946 Eigenvalues --- 0.03972 0.05211 0.05392 0.09456 0.09838 Eigenvalues --- 0.12928 0.12935 0.15809 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16019 0.21627 0.21968 Eigenvalues --- 0.22000 0.22007 0.28722 0.31463 0.32136 Eigenvalues --- 0.35009 0.35175 0.35480 0.35559 0.36356 Eigenvalues --- 0.36392 0.36657 0.36705 0.36805 0.37371 Eigenvalues --- 0.62914 0.66047 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.24204031D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47920 -0.47920 Iteration 1 RMS(Cart)= 0.04304210 RMS(Int)= 0.00070413 Iteration 2 RMS(Cart)= 0.00098173 RMS(Int)= 0.00000399 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000398 ClnCor: largest displacement from symmetrization is 1.53D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05738 -0.00021 0.00005 -0.00023 -0.00018 2.05720 R2 2.05458 -0.00029 -0.00033 -0.00039 -0.00073 2.05386 R3 2.51925 -0.00019 -0.00099 0.00069 -0.00030 2.51895 R4 2.06378 -0.00015 0.00050 -0.00007 0.00043 2.06421 R5 2.84328 -0.00028 -0.00318 -0.00043 -0.00360 2.83968 R6 2.07478 0.00001 0.00091 0.00040 0.00131 2.07609 R7 2.07874 0.00002 0.00109 0.00034 0.00143 2.08017 R8 2.93180 -0.00037 -0.00595 -0.00002 -0.00597 2.92583 R9 2.07874 0.00002 0.00109 0.00034 0.00143 2.08017 R10 2.07478 0.00001 0.00091 0.00040 0.00131 2.07609 R11 2.84328 -0.00028 -0.00318 -0.00043 -0.00360 2.83968 R12 2.06378 -0.00015 0.00050 -0.00007 0.00043 2.06421 R13 2.51925 -0.00019 -0.00099 0.00069 -0.00030 2.51895 R14 2.05738 -0.00021 0.00005 -0.00023 -0.00018 2.05720 R15 2.05458 -0.00029 -0.00033 -0.00039 -0.00073 2.05386 A1 2.03202 0.00008 0.00124 0.00034 0.00158 2.03360 A2 2.12351 -0.00002 -0.00068 0.00002 -0.00066 2.12285 A3 2.12766 -0.00006 -0.00057 -0.00036 -0.00092 2.12673 A4 2.07845 -0.00023 -0.00223 -0.00149 -0.00372 2.07473 A5 2.18846 0.00009 0.00011 0.00083 0.00094 2.18939 A6 2.01627 0.00014 0.00213 0.00065 0.00278 2.01906 A7 1.91692 -0.00015 -0.00006 -0.00248 -0.00254 1.91438 A8 1.90805 -0.00009 0.00202 -0.00091 0.00110 1.90915 A9 1.98145 0.00016 0.00118 0.00228 0.00346 1.98491 A10 1.86301 -0.00012 -0.00159 -0.00325 -0.00484 1.85818 A11 1.91204 0.00007 -0.00076 0.00144 0.00068 1.91272 A12 1.87829 0.00012 -0.00097 0.00266 0.00168 1.87997 A13 1.87829 0.00012 -0.00097 0.00266 0.00168 1.87997 A14 1.91204 0.00007 -0.00076 0.00144 0.00068 1.91272 A15 1.98145 0.00016 0.00118 0.00228 0.00346 1.98491 A16 1.86301 -0.00012 -0.00159 -0.00325 -0.00484 1.85818 A17 1.90805 -0.00009 0.00202 -0.00091 0.00110 1.90915 A18 1.91692 -0.00015 -0.00006 -0.00248 -0.00254 1.91438 A19 2.01627 0.00014 0.00213 0.00065 0.00278 2.01906 A20 2.18846 0.00009 0.00011 0.00083 0.00094 2.18939 A21 2.07845 -0.00023 -0.00223 -0.00149 -0.00372 2.07473 A22 2.12351 -0.00002 -0.00068 0.00002 -0.00066 2.12285 A23 2.12766 -0.00006 -0.00057 -0.00036 -0.00092 2.12673 A24 2.03202 0.00008 0.00124 0.00034 0.00158 2.03360 D1 3.13958 -0.00006 -0.00133 -0.00236 -0.00369 3.13589 D2 0.00225 -0.00005 -0.00366 -0.00155 -0.00521 -0.00296 D3 -0.00421 -0.00001 -0.00259 0.00030 -0.00229 -0.00651 D4 -3.14155 -0.00001 -0.00493 0.00112 -0.00381 3.13783 D5 -0.05922 0.00002 0.01535 0.02618 0.04154 -0.01768 D6 -2.09788 0.00030 0.01612 0.03207 0.04819 -2.04968 D7 2.08802 0.00011 0.01516 0.02781 0.04297 2.13099 D8 3.08650 0.00002 0.01310 0.02698 0.04008 3.12657 D9 1.04784 0.00031 0.01388 0.03286 0.04673 1.09457 D10 -1.04945 0.00011 0.01292 0.02861 0.04152 -1.00793 D11 2.99632 0.00004 -0.00664 0.02579 0.01915 3.01547 D12 0.97712 0.00008 -0.00383 0.02742 0.02360 1.00072 D13 -1.17280 0.00011 -0.00402 0.02795 0.02393 -1.14887 D14 -1.13695 0.00000 -0.00644 0.02526 0.01881 -1.11813 D15 3.12704 0.00004 -0.00363 0.02689 0.02326 -3.13288 D16 0.97712 0.00008 -0.00383 0.02742 0.02360 1.00072 D17 0.88225 -0.00004 -0.00926 0.02362 0.01436 0.89662 D18 -1.13695 0.00000 -0.00644 0.02526 0.01881 -1.11813 D19 2.99632 0.00004 -0.00664 0.02579 0.01915 3.01547 D20 -1.04945 0.00011 0.01292 0.02861 0.04152 -1.00793 D21 2.08802 0.00011 0.01516 0.02781 0.04297 2.13099 D22 1.04784 0.00031 0.01388 0.03286 0.04673 1.09457 D23 -2.09788 0.00030 0.01612 0.03207 0.04819 -2.04968 D24 3.08650 0.00002 0.01310 0.02698 0.04008 3.12657 D25 -0.05922 0.00002 0.01535 0.02618 0.04154 -0.01768 D26 0.00225 -0.00005 -0.00366 -0.00155 -0.00521 -0.00296 D27 -3.14155 -0.00001 -0.00493 0.00112 -0.00381 3.13783 D28 3.13958 -0.00006 -0.00133 -0.00236 -0.00369 3.13589 D29 -0.00421 -0.00001 -0.00259 0.00030 -0.00229 -0.00651 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000148 0.000300 YES Maximum Displacement 0.134372 0.001800 NO RMS Displacement 0.042857 0.001200 NO Predicted change in Energy=-4.995688D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126365 2.226755 -0.996438 2 1 0 -1.204662 2.370105 -0.953655 3 1 0 0.397323 2.723532 -1.808976 4 6 0 0.515933 1.481087 -0.097414 5 1 0 1.598248 1.363276 -0.186323 6 6 0 -0.124542 0.764057 1.057465 7 1 0 -1.205335 0.961118 1.061972 8 1 0 0.270153 1.167748 2.002429 9 6 0 0.124542 -0.764057 1.057465 10 1 0 -0.270153 -1.167748 2.002429 11 1 0 1.205335 -0.961118 1.061972 12 6 0 -0.515933 -1.481087 -0.097414 13 1 0 -1.598248 -1.363276 -0.186323 14 6 0 0.126365 -2.226755 -0.996438 15 1 0 1.204662 -2.370105 -0.953655 16 1 0 -0.397323 -2.723532 -1.808976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088625 0.000000 3 H 1.086855 1.850092 0.000000 4 C 1.332972 2.117534 2.118297 0.000000 5 H 2.091930 3.075517 2.434239 1.092332 0.000000 6 C 2.521510 2.791174 3.511178 1.502693 2.207731 7 H 2.646331 2.459267 3.730544 2.139464 3.095165 8 H 3.204985 3.515562 4.118671 2.137272 2.567626 9 C 3.636816 3.954031 4.522629 2.554918 2.871300 10 H 4.531726 4.704057 5.487659 3.470390 3.832446 11 H 4.021569 4.579070 4.740451 2.789949 2.667476 12 C 3.835114 4.004894 4.630583 3.136753 3.545146 13 H 3.963716 3.831689 4.828799 3.545146 4.201388 14 C 4.460676 4.785874 5.023841 3.835114 3.963716 15 H 4.785874 5.317371 5.227668 4.004894 3.831689 16 H 5.023841 5.227668 5.504722 4.630583 4.828799 6 7 8 9 10 6 C 0.000000 7 H 1.098620 0.000000 8 H 1.100776 1.761880 0.000000 9 C 1.548281 2.178261 2.155466 0.000000 10 H 2.155466 2.508206 2.397181 1.100776 0.000000 11 H 2.178261 3.083232 2.508206 1.098620 1.761880 12 C 2.554918 2.789949 3.470390 1.502693 2.137272 13 H 2.871300 2.667476 3.832446 2.207731 2.567626 14 C 3.636816 4.021569 4.531726 2.521510 3.204985 15 H 3.954031 4.579070 4.704057 2.791174 3.515562 16 H 4.522629 4.740451 5.487659 3.511178 4.118671 11 12 13 14 15 11 H 0.000000 12 C 2.139464 0.000000 13 H 3.095165 1.092332 0.000000 14 C 2.646331 1.332972 2.091930 0.000000 15 H 2.459267 2.117534 3.075517 1.088625 0.000000 16 H 3.730544 2.118297 2.434239 1.086855 1.850092 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123590 2.226911 -0.991965 2 1 0 -1.201707 2.371605 -0.949182 3 1 0 0.400717 2.723034 -1.804504 4 6 0 0.517779 1.480443 -0.092941 5 1 0 1.599945 1.361282 -0.181850 6 6 0 -0.123590 0.764212 1.061938 7 1 0 -1.204136 0.962620 1.066445 8 1 0 0.271609 1.167411 2.006902 9 6 0 0.123590 -0.764212 1.061938 10 1 0 -0.271609 -1.167411 2.006902 11 1 0 1.204136 -0.962620 1.066445 12 6 0 -0.517779 -1.480443 -0.092941 13 1 0 -1.599945 -1.361282 -0.181850 14 6 0 0.123590 -2.226911 -0.991965 15 1 0 1.201707 -2.371605 -0.949182 16 1 0 -0.400717 -2.723034 -1.804504 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7426297 2.1154193 1.7403687 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.8378589862 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.66D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\section f III ( The opt. post IRC)\ConformerMatchforPostIRCCalc_Gauche2conformer_Reopt_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000000 0.000000 0.004723 Ang= 0.54 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610679610 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000260890 0.000150922 0.000056500 2 1 0.000122296 0.000059549 -0.000076314 3 1 -0.000079226 -0.000015352 0.000027739 4 6 0.000828506 0.000213754 -0.000721250 5 1 -0.000242350 -0.000113724 0.000110912 6 6 -0.000868758 0.000107674 0.000952113 7 1 0.000245028 -0.000058644 -0.000028520 8 1 -0.000056395 0.000027701 -0.000321180 9 6 0.000868758 -0.000107674 0.000952113 10 1 0.000056395 -0.000027701 -0.000321180 11 1 -0.000245028 0.000058644 -0.000028520 12 6 -0.000828506 -0.000213754 -0.000721250 13 1 0.000242350 0.000113724 0.000110912 14 6 0.000260890 -0.000150922 0.000056500 15 1 -0.000122296 -0.000059549 -0.000076314 16 1 0.000079226 0.000015352 0.000027739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952113 RMS 0.000371157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000760885 RMS 0.000181175 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.32D-05 DEPred=-5.00D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 8.4853D-01 4.9321D-01 Trust test= 1.27D+00 RLast= 1.64D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00197 0.00294 0.00649 0.01704 0.01714 Eigenvalues --- 0.03199 0.03199 0.03199 0.03242 0.03916 Eigenvalues --- 0.03983 0.05376 0.05401 0.09500 0.09877 Eigenvalues --- 0.12955 0.12973 0.15980 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16497 0.21961 0.21978 Eigenvalues --- 0.22000 0.22223 0.28816 0.31463 0.34687 Eigenvalues --- 0.35175 0.35456 0.35559 0.36254 0.36356 Eigenvalues --- 0.36657 0.36686 0.36805 0.36985 0.39333 Eigenvalues --- 0.62914 0.67638 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.53963918D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.46828 -0.60700 0.13871 Iteration 1 RMS(Cart)= 0.02693906 RMS(Int)= 0.00026747 Iteration 2 RMS(Cart)= 0.00038504 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000136 ClnCor: largest displacement from symmetrization is 2.05D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05720 -0.00012 -0.00010 -0.00023 -0.00032 2.05688 R2 2.05386 -0.00007 -0.00024 -0.00014 -0.00038 2.05348 R3 2.51895 0.00021 0.00015 -0.00003 0.00012 2.51907 R4 2.06421 -0.00024 0.00006 -0.00055 -0.00049 2.06371 R5 2.83968 0.00076 -0.00077 0.00218 0.00141 2.84109 R6 2.07609 -0.00025 0.00035 -0.00062 -0.00027 2.07582 R7 2.08017 -0.00029 0.00035 -0.00069 -0.00033 2.07983 R8 2.92583 0.00042 -0.00107 -0.00036 -0.00143 2.92439 R9 2.08017 -0.00029 0.00035 -0.00069 -0.00033 2.07983 R10 2.07609 -0.00025 0.00035 -0.00062 -0.00027 2.07582 R11 2.83968 0.00076 -0.00077 0.00218 0.00141 2.84109 R12 2.06421 -0.00024 0.00006 -0.00055 -0.00049 2.06371 R13 2.51895 0.00021 0.00015 -0.00003 0.00012 2.51907 R14 2.05720 -0.00012 -0.00010 -0.00023 -0.00032 2.05688 R15 2.05386 -0.00007 -0.00024 -0.00014 -0.00038 2.05348 A1 2.03360 -0.00011 0.00038 -0.00052 -0.00014 2.03346 A2 2.12285 0.00010 -0.00011 0.00061 0.00049 2.12335 A3 2.12673 0.00000 -0.00027 -0.00008 -0.00035 2.12638 A4 2.07473 0.00020 -0.00110 0.00121 0.00011 2.07484 A5 2.18939 -0.00009 0.00041 -0.00074 -0.00034 2.18906 A6 2.01906 -0.00012 0.00069 -0.00045 0.00023 2.01929 A7 1.91438 0.00004 -0.00117 0.00110 -0.00008 1.91430 A8 1.90915 -0.00005 -0.00007 -0.00043 -0.00050 1.90865 A9 1.98491 -0.00017 0.00128 -0.00133 -0.00005 1.98486 A10 1.85818 -0.00001 -0.00181 0.00093 -0.00088 1.85730 A11 1.91272 0.00009 0.00054 0.00052 0.00106 1.91379 A12 1.87997 0.00011 0.00107 -0.00068 0.00038 1.88035 A13 1.87997 0.00011 0.00107 -0.00068 0.00038 1.88035 A14 1.91272 0.00009 0.00054 0.00052 0.00106 1.91379 A15 1.98491 -0.00017 0.00128 -0.00133 -0.00005 1.98486 A16 1.85818 -0.00001 -0.00181 0.00093 -0.00088 1.85730 A17 1.90915 -0.00005 -0.00007 -0.00043 -0.00050 1.90865 A18 1.91438 0.00004 -0.00117 0.00110 -0.00008 1.91430 A19 2.01906 -0.00012 0.00069 -0.00045 0.00023 2.01929 A20 2.18939 -0.00009 0.00041 -0.00074 -0.00034 2.18906 A21 2.07473 0.00020 -0.00110 0.00121 0.00011 2.07484 A22 2.12285 0.00010 -0.00011 0.00061 0.00049 2.12335 A23 2.12673 0.00000 -0.00027 -0.00008 -0.00035 2.12638 A24 2.03360 -0.00011 0.00038 -0.00052 -0.00014 2.03346 D1 3.13589 0.00003 -0.00134 0.00226 0.00091 3.13681 D2 -0.00296 0.00000 -0.00138 -0.00160 -0.00298 -0.00593 D3 -0.00651 0.00002 -0.00032 0.00033 0.00001 -0.00650 D4 3.13783 -0.00001 -0.00036 -0.00353 -0.00388 3.13394 D5 -0.01768 0.00007 0.01501 0.01446 0.02947 0.01179 D6 -2.04968 0.00009 0.01790 0.01296 0.03086 -2.01882 D7 2.13099 0.00010 0.01573 0.01503 0.03076 2.16176 D8 3.12657 0.00004 0.01498 0.01071 0.02569 -3.13092 D9 1.09457 0.00006 0.01787 0.00921 0.02708 1.12166 D10 -1.00793 0.00007 0.01570 0.01128 0.02698 -0.98095 D11 3.01547 0.00005 0.01089 0.00023 0.01111 3.02658 D12 1.00072 -0.00004 0.01216 -0.00078 0.01138 1.01210 D13 -1.14887 -0.00004 0.01237 -0.00166 0.01072 -1.13815 D14 -1.11813 0.00005 0.01067 0.00110 0.01178 -1.10636 D15 -3.13288 -0.00004 0.01194 0.00010 0.01205 -3.12084 D16 1.00072 -0.00004 0.01216 -0.00078 0.01138 1.01210 D17 0.89662 0.00014 0.00941 0.00211 0.01151 0.90812 D18 -1.11813 0.00005 0.01067 0.00110 0.01178 -1.10636 D19 3.01547 0.00005 0.01089 0.00023 0.01111 3.02658 D20 -1.00793 0.00007 0.01570 0.01128 0.02698 -0.98095 D21 2.13099 0.00010 0.01573 0.01503 0.03076 2.16176 D22 1.09457 0.00006 0.01787 0.00921 0.02708 1.12166 D23 -2.04968 0.00009 0.01790 0.01296 0.03086 -2.01882 D24 3.12657 0.00004 0.01498 0.01071 0.02569 -3.13092 D25 -0.01768 0.00007 0.01501 0.01446 0.02947 0.01179 D26 -0.00296 0.00000 -0.00138 -0.00160 -0.00298 -0.00593 D27 3.13783 -0.00001 -0.00036 -0.00353 -0.00388 3.13394 D28 3.13589 0.00003 -0.00134 0.00226 0.00091 3.13681 D29 -0.00651 0.00002 -0.00032 0.00033 0.00001 -0.00650 Item Value Threshold Converged? Maximum Force 0.000761 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.087919 0.001800 NO RMS Displacement 0.026842 0.001200 NO Predicted change in Energy=-1.347857D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134265 2.251525 -0.984493 2 1 0 -1.208195 2.416630 -0.920110 3 1 0 0.384954 2.749059 -1.799162 4 6 0 0.508876 1.480467 -0.107669 5 1 0 1.586579 1.342395 -0.217711 6 6 0 -0.125174 0.763569 1.051801 7 1 0 -1.205750 0.960781 1.062537 8 1 0 0.274328 1.168821 1.993868 9 6 0 0.125174 -0.763569 1.051801 10 1 0 -0.274328 -1.168821 1.993868 11 1 0 1.205750 -0.960781 1.062537 12 6 0 -0.508876 -1.480467 -0.107669 13 1 0 -1.586579 -1.342395 -0.217711 14 6 0 0.134265 -2.251525 -0.984493 15 1 0 1.208195 -2.416630 -0.920110 16 1 0 -0.384954 -2.749059 -1.799162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088453 0.000000 3 H 1.086653 1.849693 0.000000 4 C 1.333034 2.117733 2.117977 0.000000 5 H 2.091835 3.075403 2.433843 1.092070 0.000000 6 C 2.522020 2.791770 3.511465 1.503441 2.208347 7 H 2.646588 2.459755 3.730629 2.139953 3.095442 8 H 3.195282 3.499453 4.110531 2.137427 2.577443 9 C 3.647546 3.972402 4.531449 2.554858 2.860498 10 H 4.537512 4.713686 5.492860 3.471109 3.828872 11 H 4.037930 4.600535 4.756673 2.795480 2.662459 12 C 3.851872 4.041841 4.642087 3.130966 3.517327 13 H 3.951383 3.842761 4.809150 3.517327 4.156564 14 C 4.511049 4.857779 5.072708 3.851872 3.951383 15 H 4.857779 5.403642 5.304225 4.041841 3.842761 16 H 5.072708 5.304225 5.551761 4.642087 4.809150 6 7 8 9 10 6 C 0.000000 7 H 1.098476 0.000000 8 H 1.100601 1.761047 0.000000 9 C 1.547523 2.178269 2.154964 0.000000 10 H 2.154964 2.504022 2.401166 1.100601 0.000000 11 H 2.178269 3.083460 2.504022 1.098476 1.761047 12 C 2.554858 2.795480 3.471109 1.503441 2.137427 13 H 2.860498 2.662459 3.828872 2.208347 2.577443 14 C 3.647546 4.037930 4.537512 2.522020 3.195282 15 H 3.972402 4.600535 4.713686 2.791770 3.499453 16 H 4.531449 4.756673 5.492860 3.511465 4.110531 11 12 13 14 15 11 H 0.000000 12 C 2.139953 0.000000 13 H 3.095442 1.092070 0.000000 14 C 2.646588 1.333034 2.091835 0.000000 15 H 2.459755 2.117733 3.075403 1.088453 0.000000 16 H 3.730629 2.117977 2.433843 1.086653 1.849693 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120507 2.252303 -0.979156 2 1 0 -1.193408 2.423966 -0.914773 3 1 0 0.401742 2.746655 -1.793825 4 6 0 0.517911 1.477331 -0.102333 5 1 0 1.594750 1.332677 -0.212374 6 6 0 -0.120507 0.764320 1.057138 7 1 0 -1.199857 0.968129 1.067874 8 1 0 0.281464 1.167123 1.999205 9 6 0 0.120507 -0.764320 1.057138 10 1 0 -0.281464 -1.167123 1.999205 11 1 0 1.199857 -0.968129 1.067874 12 6 0 -0.517911 -1.477331 -0.102333 13 1 0 -1.594750 -1.332677 -0.212374 14 6 0 0.120507 -2.252303 -0.979156 15 1 0 1.193408 -2.423966 -0.914773 16 1 0 -0.401742 -2.746655 -1.793825 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8186782 2.0889292 1.7279302 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6765204376 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.63D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\section f III ( The opt. post IRC)\ConformerMatchforPostIRCCalc_Gauche2conformer_Reopt_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001552 Ang= 0.18 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610697828 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000146085 0.000023792 0.000134108 2 1 -0.000002462 0.000029873 -0.000063575 3 1 -0.000020754 0.000030053 -0.000099008 4 6 0.000450870 0.000238113 -0.000444438 5 1 -0.000092294 -0.000120542 0.000132315 6 6 -0.000520194 0.000203776 0.000588243 7 1 0.000156339 -0.000053289 -0.000075794 8 1 0.000044282 0.000046256 -0.000171851 9 6 0.000520194 -0.000203776 0.000588243 10 1 -0.000044282 -0.000046256 -0.000171851 11 1 -0.000156339 0.000053289 -0.000075794 12 6 -0.000450870 -0.000238113 -0.000444438 13 1 0.000092294 0.000120542 0.000132315 14 6 0.000146085 -0.000023792 0.000134108 15 1 0.000002462 -0.000029873 -0.000063575 16 1 0.000020754 -0.000030053 -0.000099008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588243 RMS 0.000230836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000438140 RMS 0.000120659 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.82D-05 DEPred=-1.35D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 8.4853D-01 3.1488D-01 Trust test= 1.35D+00 RLast= 1.05D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00174 0.00297 0.00649 0.01704 0.01736 Eigenvalues --- 0.03194 0.03199 0.03199 0.03261 0.03914 Eigenvalues --- 0.04007 0.05373 0.05441 0.09504 0.09866 Eigenvalues --- 0.12956 0.12986 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16486 0.21758 0.21958 Eigenvalues --- 0.22000 0.22028 0.28962 0.31463 0.32996 Eigenvalues --- 0.34860 0.35175 0.35486 0.35559 0.36320 Eigenvalues --- 0.36356 0.36657 0.36696 0.36805 0.38357 Eigenvalues --- 0.62914 0.68198 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.93452465D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40586 -0.45413 -0.08683 0.13510 Iteration 1 RMS(Cart)= 0.00613196 RMS(Int)= 0.00001850 Iteration 2 RMS(Cart)= 0.00002343 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 ClnCor: largest displacement from symmetrization is 7.31D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05688 0.00000 -0.00014 0.00011 -0.00002 2.05686 R2 2.05348 0.00008 -0.00003 0.00024 0.00021 2.05369 R3 2.51907 0.00015 0.00034 -0.00019 0.00015 2.51922 R4 2.06371 -0.00009 -0.00036 0.00001 -0.00035 2.06336 R5 2.84109 0.00044 0.00164 0.00007 0.00171 2.84280 R6 2.07582 -0.00016 -0.00043 -0.00016 -0.00059 2.07523 R7 2.07983 -0.00011 -0.00051 0.00013 -0.00038 2.07945 R8 2.92439 0.00041 0.00138 -0.00024 0.00114 2.92554 R9 2.07983 -0.00011 -0.00051 0.00013 -0.00038 2.07945 R10 2.07582 -0.00016 -0.00043 -0.00016 -0.00059 2.07523 R11 2.84109 0.00044 0.00164 0.00007 0.00171 2.84280 R12 2.06371 -0.00009 -0.00036 0.00001 -0.00035 2.06336 R13 2.51907 0.00015 0.00034 -0.00019 0.00015 2.51922 R14 2.05688 0.00000 -0.00014 0.00011 -0.00002 2.05686 R15 2.05348 0.00008 -0.00003 0.00024 0.00021 2.05369 A1 2.03346 -0.00009 -0.00048 -0.00016 -0.00064 2.03282 A2 2.12335 0.00005 0.00042 0.00000 0.00043 2.12377 A3 2.12638 0.00004 0.00006 0.00016 0.00022 2.12659 A4 2.07484 0.00022 0.00085 0.00075 0.00160 2.07644 A5 2.18906 -0.00006 -0.00021 -0.00028 -0.00049 2.18857 A6 2.01929 -0.00015 -0.00064 -0.00047 -0.00111 2.01818 A7 1.91430 0.00003 0.00011 -0.00028 -0.00017 1.91413 A8 1.90865 -0.00005 -0.00083 0.00005 -0.00078 1.90787 A9 1.98486 -0.00013 -0.00052 -0.00061 -0.00113 1.98373 A10 1.85730 0.00002 0.00033 0.00082 0.00114 1.85844 A11 1.91379 0.00003 0.00061 -0.00047 0.00014 1.91393 A12 1.88035 0.00011 0.00035 0.00061 0.00096 1.88131 A13 1.88035 0.00011 0.00035 0.00061 0.00096 1.88131 A14 1.91379 0.00003 0.00061 -0.00047 0.00014 1.91393 A15 1.98486 -0.00013 -0.00052 -0.00061 -0.00113 1.98373 A16 1.85730 0.00002 0.00033 0.00082 0.00114 1.85844 A17 1.90865 -0.00005 -0.00083 0.00005 -0.00078 1.90787 A18 1.91430 0.00003 0.00011 -0.00028 -0.00017 1.91413 A19 2.01929 -0.00015 -0.00064 -0.00047 -0.00111 2.01818 A20 2.18906 -0.00006 -0.00021 -0.00028 -0.00049 2.18857 A21 2.07484 0.00022 0.00085 0.00075 0.00160 2.07644 A22 2.12335 0.00005 0.00042 0.00000 0.00043 2.12377 A23 2.12638 0.00004 0.00006 0.00016 0.00022 2.12659 A24 2.03346 -0.00009 -0.00048 -0.00016 -0.00064 2.03282 D1 3.13681 -0.00002 0.00092 -0.00203 -0.00110 3.13570 D2 -0.00593 0.00000 0.00008 -0.00070 -0.00063 -0.00656 D3 -0.00650 0.00002 0.00084 -0.00044 0.00041 -0.00609 D4 3.13394 0.00004 0.00000 0.00089 0.00088 3.13483 D5 0.01179 0.00002 0.00563 0.00156 0.00719 0.01897 D6 -2.01882 0.00001 0.00565 0.00070 0.00635 -2.01247 D7 2.16176 -0.00001 0.00614 0.00030 0.00643 2.16819 D8 -3.13092 0.00004 0.00480 0.00285 0.00765 -3.12327 D9 1.12166 0.00003 0.00482 0.00199 0.00682 1.12847 D10 -0.98095 0.00000 0.00531 0.00159 0.00690 -0.97405 D11 3.02658 0.00006 0.00546 0.00033 0.00579 3.03237 D12 1.01210 -0.00005 0.00456 -0.00073 0.00383 1.01593 D13 -1.13815 -0.00001 0.00433 0.00043 0.00476 -1.13340 D14 -1.10636 0.00002 0.00569 -0.00083 0.00486 -1.10149 D15 -3.12084 -0.00008 0.00479 -0.00189 0.00290 -3.11793 D16 1.01210 -0.00005 0.00456 -0.00073 0.00383 1.01593 D17 0.90812 0.00012 0.00659 0.00023 0.00682 0.91494 D18 -1.10636 0.00002 0.00569 -0.00083 0.00486 -1.10149 D19 3.02658 0.00006 0.00546 0.00033 0.00579 3.03237 D20 -0.98095 0.00000 0.00531 0.00159 0.00690 -0.97405 D21 2.16176 -0.00001 0.00614 0.00030 0.00643 2.16819 D22 1.12166 0.00003 0.00482 0.00199 0.00682 1.12847 D23 -2.01882 0.00001 0.00565 0.00070 0.00635 -2.01247 D24 -3.13092 0.00004 0.00480 0.00285 0.00765 -3.12327 D25 0.01179 0.00002 0.00563 0.00156 0.00719 0.01897 D26 -0.00593 0.00000 0.00008 -0.00070 -0.00063 -0.00656 D27 3.13394 0.00004 0.00000 0.00089 0.00088 3.13483 D28 3.13681 -0.00002 0.00092 -0.00203 -0.00110 3.13570 D29 -0.00650 0.00002 0.00084 -0.00044 0.00041 -0.00609 Item Value Threshold Converged? Maximum Force 0.000438 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.017059 0.001800 NO RMS Displacement 0.006128 0.001200 NO Predicted change in Energy=-2.558461D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136740 2.255075 -0.982320 2 1 0 -1.209451 2.425657 -0.912347 3 1 0 0.380257 2.750519 -1.799820 4 6 0 0.507223 1.479232 -0.110214 5 1 0 1.583284 1.334166 -0.225379 6 6 0 -0.125159 0.763878 1.052291 7 1 0 -1.205364 0.961281 1.064526 8 1 0 0.277168 1.170509 1.992323 9 6 0 0.125159 -0.763878 1.052291 10 1 0 -0.277168 -1.170509 1.992323 11 1 0 1.205364 -0.961281 1.064526 12 6 0 -0.507223 -1.479232 -0.110214 13 1 0 -1.583284 -1.334166 -0.225379 14 6 0 0.136740 -2.255075 -0.982320 15 1 0 1.209451 -2.425657 -0.912347 16 1 0 -0.380257 -2.750519 -1.799820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088441 0.000000 3 H 1.086765 1.849410 0.000000 4 C 1.333112 2.118043 2.118268 0.000000 5 H 2.092728 3.076141 2.435609 1.091885 0.000000 6 C 2.522587 2.792311 3.512368 1.504346 2.208267 7 H 2.646778 2.460171 3.730957 2.140383 3.095069 8 H 3.193134 3.496075 4.109430 2.137498 2.578939 9 C 3.649974 3.976697 4.533277 2.555178 2.856634 10 H 4.539036 4.715790 5.494272 3.472328 3.827909 11 H 4.041752 4.605508 4.760539 2.797055 2.660029 12 C 3.852645 4.047802 4.640386 3.127556 3.506949 13 H 3.943108 3.840306 4.797813 3.506949 4.140911 14 C 4.518434 4.870973 5.077753 3.852645 3.943108 15 H 4.870973 5.420917 5.316763 4.047802 3.840306 16 H 5.077753 5.316763 5.553358 4.640386 4.797813 6 7 8 9 10 6 C 0.000000 7 H 1.098162 0.000000 8 H 1.100398 1.761387 0.000000 9 C 1.548127 2.178672 2.156066 0.000000 10 H 2.156066 2.503375 2.405755 1.100398 0.000000 11 H 2.178672 3.083480 2.503375 1.098162 1.761387 12 C 2.555178 2.797055 3.472328 1.504346 2.137498 13 H 2.856634 2.660029 3.827909 2.208267 2.578939 14 C 3.649974 4.041752 4.539036 2.522587 3.193134 15 H 3.976697 4.605508 4.715790 2.792311 3.496075 16 H 4.533277 4.760539 5.494272 3.512368 4.109430 11 12 13 14 15 11 H 0.000000 12 C 2.140383 0.000000 13 H 3.095069 1.091885 0.000000 14 C 2.646778 1.333112 2.092728 0.000000 15 H 2.460171 2.118043 3.076141 1.088441 0.000000 16 H 3.730957 2.118268 2.435609 1.086765 1.849410 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119223 2.256069 -0.977009 2 1 0 -1.190577 2.434977 -0.907036 3 1 0 0.401606 2.747482 -1.794509 4 6 0 0.518695 1.475248 -0.104903 5 1 0 1.593597 1.321830 -0.220068 6 6 0 -0.119223 0.764827 1.057602 7 1 0 -1.197862 0.970613 1.069837 8 1 0 0.286250 1.168322 1.997634 9 6 0 0.119223 -0.764827 1.057602 10 1 0 -0.286250 -1.168322 1.997634 11 1 0 1.197862 -0.970613 1.069837 12 6 0 -0.518695 -1.475248 -0.104903 13 1 0 -1.593597 -1.321830 -0.220068 14 6 0 0.119223 -2.256069 -0.977009 15 1 0 1.190577 -2.434977 -0.907036 16 1 0 -0.401606 -2.747482 -1.794509 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8259844 2.0860652 1.7263346 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6374557644 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.63D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\section f III ( The opt. post IRC)\ConformerMatchforPostIRCCalc_Gauche2conformer_Reopt_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000590 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.610701512 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000016212 -0.000044041 0.000025433 2 1 -0.000004000 0.000013578 0.000005596 3 1 -0.000005214 0.000018226 -0.000013349 4 6 0.000007691 0.000021410 -0.000088944 5 1 0.000009135 -0.000005950 0.000026946 6 6 -0.000063406 0.000013797 0.000060393 7 1 0.000002305 0.000003022 -0.000005862 8 1 0.000005458 0.000000662 -0.000010213 9 6 0.000063406 -0.000013797 0.000060393 10 1 -0.000005458 -0.000000662 -0.000010213 11 1 -0.000002305 -0.000003022 -0.000005862 12 6 -0.000007691 -0.000021410 -0.000088944 13 1 -0.000009135 0.000005950 0.000026946 14 6 -0.000016212 0.000044041 0.000025433 15 1 0.000004000 -0.000013578 0.000005596 16 1 0.000005214 -0.000018226 -0.000013349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088944 RMS 0.000029533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045377 RMS 0.000015591 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.68D-06 DEPred=-2.56D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 2.87D-02 DXNew= 8.4853D-01 8.6132D-02 Trust test= 1.44D+00 RLast= 2.87D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00185 0.00297 0.00649 0.01706 0.01752 Eigenvalues --- 0.03199 0.03199 0.03202 0.03286 0.03923 Eigenvalues --- 0.04026 0.05004 0.05374 0.09494 0.09886 Eigenvalues --- 0.12842 0.12948 0.14614 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16037 0.20942 0.21960 Eigenvalues --- 0.22000 0.22021 0.28769 0.29978 0.31463 Eigenvalues --- 0.35042 0.35175 0.35497 0.35559 0.36356 Eigenvalues --- 0.36366 0.36657 0.36700 0.36805 0.37879 Eigenvalues --- 0.62914 0.66854 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.28877430D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02347 0.03581 -0.09872 0.04268 -0.00325 Iteration 1 RMS(Cart)= 0.00029045 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 1.29D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05686 0.00001 -0.00001 0.00003 0.00002 2.05687 R2 2.05369 0.00002 0.00001 0.00004 0.00005 2.05374 R3 2.51922 -0.00002 0.00002 -0.00006 -0.00004 2.51918 R4 2.06336 0.00001 -0.00005 0.00006 0.00000 2.06337 R5 2.84280 0.00005 0.00024 -0.00004 0.00020 2.84300 R6 2.07523 0.00000 -0.00008 0.00004 -0.00003 2.07519 R7 2.07945 -0.00001 -0.00008 0.00005 -0.00003 2.07942 R8 2.92554 0.00003 0.00014 0.00000 0.00013 2.92567 R9 2.07945 -0.00001 -0.00008 0.00005 -0.00003 2.07942 R10 2.07523 0.00000 -0.00008 0.00004 -0.00003 2.07519 R11 2.84280 0.00005 0.00024 -0.00004 0.00020 2.84300 R12 2.06336 0.00001 -0.00005 0.00006 0.00000 2.06337 R13 2.51922 -0.00002 0.00002 -0.00006 -0.00004 2.51918 R14 2.05686 0.00001 -0.00001 0.00003 0.00002 2.05687 R15 2.05369 0.00002 0.00001 0.00004 0.00005 2.05374 A1 2.03282 -0.00001 -0.00008 -0.00003 -0.00011 2.03271 A2 2.12377 -0.00001 0.00006 -0.00009 -0.00003 2.12374 A3 2.12659 0.00002 0.00002 0.00012 0.00014 2.12673 A4 2.07644 0.00003 0.00018 0.00008 0.00026 2.07670 A5 2.18857 -0.00001 -0.00007 0.00000 -0.00007 2.18850 A6 2.01818 -0.00002 -0.00011 -0.00008 -0.00019 2.01799 A7 1.91413 0.00001 0.00009 -0.00008 0.00001 1.91414 A8 1.90787 0.00001 -0.00008 0.00002 -0.00005 1.90782 A9 1.98373 -0.00004 -0.00016 -0.00012 -0.00027 1.98346 A10 1.85844 0.00000 0.00015 0.00000 0.00016 1.85860 A11 1.91393 0.00002 0.00003 0.00006 0.00009 1.91402 A12 1.88131 0.00001 -0.00003 0.00012 0.00009 1.88141 A13 1.88131 0.00001 -0.00003 0.00012 0.00009 1.88141 A14 1.91393 0.00002 0.00003 0.00006 0.00009 1.91402 A15 1.98373 -0.00004 -0.00016 -0.00012 -0.00027 1.98346 A16 1.85844 0.00000 0.00015 0.00000 0.00016 1.85860 A17 1.90787 0.00001 -0.00008 0.00002 -0.00005 1.90782 A18 1.91413 0.00001 0.00009 -0.00008 0.00001 1.91414 A19 2.01818 -0.00002 -0.00011 -0.00008 -0.00019 2.01799 A20 2.18857 -0.00001 -0.00007 0.00000 -0.00007 2.18850 A21 2.07644 0.00003 0.00018 0.00008 0.00026 2.07670 A22 2.12377 -0.00001 0.00006 -0.00009 -0.00003 2.12374 A23 2.12659 0.00002 0.00002 0.00012 0.00014 2.12673 A24 2.03282 -0.00001 -0.00008 -0.00003 -0.00011 2.03271 D1 3.13570 0.00002 0.00016 0.00035 0.00051 3.13622 D2 -0.00656 0.00001 -0.00001 0.00013 0.00012 -0.00644 D3 -0.00609 0.00000 0.00008 -0.00001 0.00007 -0.00602 D4 3.13483 -0.00001 -0.00009 -0.00023 -0.00032 3.13451 D5 0.01897 0.00001 0.00038 0.00014 0.00053 0.01950 D6 -2.01247 0.00000 0.00019 0.00017 0.00036 -2.01211 D7 2.16819 0.00001 0.00038 0.00008 0.00046 2.16865 D8 -3.12327 0.00000 0.00021 -0.00007 0.00014 -3.12313 D9 1.12847 -0.00001 0.00002 -0.00004 -0.00002 1.12845 D10 -0.97405 0.00000 0.00021 -0.00013 0.00008 -0.97398 D11 3.03237 0.00001 -0.00001 0.00034 0.00034 3.03270 D12 1.01593 -0.00001 -0.00019 0.00024 0.00005 1.01597 D13 -1.13340 0.00000 -0.00022 0.00038 0.00016 -1.13324 D14 -1.10149 0.00000 0.00003 0.00020 0.00022 -1.10127 D15 -3.11793 -0.00001 -0.00016 0.00009 -0.00007 -3.11800 D16 1.01593 -0.00001 -0.00019 0.00024 0.00005 1.01597 D17 0.91494 0.00001 0.00021 0.00030 0.00051 0.91546 D18 -1.10149 0.00000 0.00003 0.00020 0.00022 -1.10127 D19 3.03237 0.00001 -0.00001 0.00034 0.00034 3.03270 D20 -0.97405 0.00000 0.00021 -0.00013 0.00008 -0.97398 D21 2.16819 0.00001 0.00038 0.00008 0.00046 2.16865 D22 1.12847 -0.00001 0.00002 -0.00004 -0.00002 1.12845 D23 -2.01247 0.00000 0.00019 0.00017 0.00036 -2.01211 D24 -3.12327 0.00000 0.00021 -0.00007 0.00014 -3.12313 D25 0.01897 0.00001 0.00038 0.00014 0.00053 0.01950 D26 -0.00656 0.00001 -0.00001 0.00013 0.00012 -0.00644 D27 3.13483 -0.00001 -0.00009 -0.00023 -0.00032 3.13451 D28 3.13570 0.00002 0.00016 0.00035 0.00051 3.13622 D29 -0.00609 0.00000 0.00008 -0.00001 0.00007 -0.00602 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000875 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-7.013597D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0884 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3331 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5043 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0982 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1004 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5481 -DE/DX = 0.0 ! ! R9 R(9,10) 1.1004 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0982 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5043 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3331 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0884 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4718 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6833 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8449 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9713 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.3956 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.6331 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.6714 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.3131 -DE/DX = 0.0 ! ! A9 A(4,6,9) 113.6593 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.481 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.66 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.7914 -DE/DX = 0.0 ! ! A13 A(6,9,10) 107.7914 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.66 -DE/DX = 0.0 ! ! A15 A(6,9,12) 113.6593 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.481 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.3131 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.6714 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.6331 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.3956 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9713 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.6833 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8449 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4718 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.6626 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.3759 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.349 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.6125 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 1.0872 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -115.306 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 124.2282 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -178.9502 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 64.6566 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -55.8092 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 173.7418 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 58.2084 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -64.9389 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -63.111 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -178.6443 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.2084 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 52.4224 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -63.111 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 173.7418 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -55.8092 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 124.2282 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 64.6566 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -115.306 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -178.9502 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 1.0872 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.3759 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.6125 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.6626 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.349 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136740 2.255075 -0.982320 2 1 0 -1.209451 2.425657 -0.912347 3 1 0 0.380257 2.750519 -1.799820 4 6 0 0.507223 1.479232 -0.110214 5 1 0 1.583284 1.334166 -0.225379 6 6 0 -0.125159 0.763878 1.052291 7 1 0 -1.205364 0.961281 1.064526 8 1 0 0.277168 1.170509 1.992323 9 6 0 0.125159 -0.763878 1.052291 10 1 0 -0.277168 -1.170509 1.992323 11 1 0 1.205364 -0.961281 1.064526 12 6 0 -0.507223 -1.479232 -0.110214 13 1 0 -1.583284 -1.334166 -0.225379 14 6 0 0.136740 -2.255075 -0.982320 15 1 0 1.209451 -2.425657 -0.912347 16 1 0 -0.380257 -2.750519 -1.799820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088441 0.000000 3 H 1.086765 1.849410 0.000000 4 C 1.333112 2.118043 2.118268 0.000000 5 H 2.092728 3.076141 2.435609 1.091885 0.000000 6 C 2.522587 2.792311 3.512368 1.504346 2.208267 7 H 2.646778 2.460171 3.730957 2.140383 3.095069 8 H 3.193134 3.496075 4.109430 2.137498 2.578939 9 C 3.649974 3.976697 4.533277 2.555178 2.856634 10 H 4.539036 4.715790 5.494272 3.472328 3.827909 11 H 4.041752 4.605508 4.760539 2.797055 2.660029 12 C 3.852645 4.047802 4.640386 3.127556 3.506949 13 H 3.943108 3.840306 4.797813 3.506949 4.140911 14 C 4.518434 4.870973 5.077753 3.852645 3.943108 15 H 4.870973 5.420917 5.316763 4.047802 3.840306 16 H 5.077753 5.316763 5.553358 4.640386 4.797813 6 7 8 9 10 6 C 0.000000 7 H 1.098162 0.000000 8 H 1.100398 1.761387 0.000000 9 C 1.548127 2.178672 2.156066 0.000000 10 H 2.156066 2.503375 2.405755 1.100398 0.000000 11 H 2.178672 3.083480 2.503375 1.098162 1.761387 12 C 2.555178 2.797055 3.472328 1.504346 2.137498 13 H 2.856634 2.660029 3.827909 2.208267 2.578939 14 C 3.649974 4.041752 4.539036 2.522587 3.193134 15 H 3.976697 4.605508 4.715790 2.792311 3.496075 16 H 4.533277 4.760539 5.494272 3.512368 4.109430 11 12 13 14 15 11 H 0.000000 12 C 2.140383 0.000000 13 H 3.095069 1.091885 0.000000 14 C 2.646778 1.333112 2.092728 0.000000 15 H 2.460171 2.118043 3.076141 1.088441 0.000000 16 H 3.730957 2.118268 2.435609 1.086765 1.849410 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119223 2.256069 -0.977009 2 1 0 -1.190577 2.434977 -0.907036 3 1 0 0.401606 2.747482 -1.794509 4 6 0 0.518695 1.475248 -0.104903 5 1 0 1.593597 1.321830 -0.220068 6 6 0 -0.119223 0.764827 1.057602 7 1 0 -1.197862 0.970613 1.069837 8 1 0 0.286250 1.168322 1.997634 9 6 0 0.119223 -0.764827 1.057602 10 1 0 -0.286250 -1.168322 1.997634 11 1 0 1.197862 -0.970613 1.069837 12 6 0 -0.518695 -1.475248 -0.104903 13 1 0 -1.593597 -1.321830 -0.220068 14 6 0 0.119223 -2.256069 -0.977009 15 1 0 1.190577 -2.434977 -0.907036 16 1 0 -0.401606 -2.747482 -1.794509 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8259844 2.0860652 1.7263346 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18791 -10.18771 -10.18450 -10.18449 -10.17333 Alpha occ. eigenvalues -- -10.17333 -0.80812 -0.76348 -0.70968 -0.62944 Alpha occ. eigenvalues -- -0.55325 -0.54872 -0.46611 -0.45443 -0.42903 Alpha occ. eigenvalues -- -0.42859 -0.39371 -0.36680 -0.35618 -0.33405 Alpha occ. eigenvalues -- -0.32995 -0.25125 -0.24810 Alpha virt. eigenvalues -- 0.02489 0.02684 0.11236 0.11335 0.12985 Alpha virt. eigenvalues -- 0.14315 0.15285 0.17489 0.17981 0.18979 Alpha virt. eigenvalues -- 0.19560 0.19998 0.23970 0.29272 0.31382 Alpha virt. eigenvalues -- 0.36531 0.38770 0.48944 0.49551 0.51483 Alpha virt. eigenvalues -- 0.53734 0.53900 0.58333 0.62162 0.63046 Alpha virt. eigenvalues -- 0.65139 0.66097 0.68127 0.68240 0.71039 Alpha virt. eigenvalues -- 0.75279 0.77502 0.80877 0.85472 0.85727 Alpha virt. eigenvalues -- 0.85976 0.87874 0.89510 0.91408 0.92690 Alpha virt. eigenvalues -- 0.93918 0.95244 0.98146 0.98458 1.10935 Alpha virt. eigenvalues -- 1.12488 1.16421 1.24010 1.33585 1.34256 Alpha virt. eigenvalues -- 1.38535 1.48509 1.49222 1.61318 1.62602 Alpha virt. eigenvalues -- 1.66842 1.71051 1.75784 1.86742 1.88737 Alpha virt. eigenvalues -- 1.89337 1.95102 1.98670 1.98685 2.02341 Alpha virt. eigenvalues -- 2.12208 2.16636 2.20097 2.22310 2.25639 Alpha virt. eigenvalues -- 2.32550 2.36195 2.44866 2.46308 2.50957 Alpha virt. eigenvalues -- 2.59540 2.60974 2.76733 2.80210 2.87487 Alpha virt. eigenvalues -- 2.89971 4.08544 4.14661 4.18870 4.35812 Alpha virt. eigenvalues -- 4.38750 4.51018 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.006083 0.368452 0.364661 0.686426 -0.046715 -0.032959 2 H 0.368452 0.577603 -0.044165 -0.035092 0.006195 -0.012898 3 H 0.364661 -0.044165 0.569670 -0.023791 -0.008369 0.005053 4 C 0.686426 -0.035092 -0.023791 4.751765 0.367089 0.398255 5 H -0.046715 0.006195 -0.008369 0.367089 0.613482 -0.059280 6 C -0.032959 -0.012898 0.005053 0.398255 -0.059280 5.065643 7 H -0.006557 0.007160 0.000050 -0.039821 0.005468 0.367775 8 H 0.000286 0.000179 -0.000210 -0.035535 -0.001349 0.361449 9 C -0.000639 0.000213 -0.000135 -0.046707 -0.001747 0.338096 10 H -0.000106 -0.000007 0.000003 0.004964 -0.000054 -0.037191 11 H 0.000154 0.000015 0.000004 -0.005604 0.003994 -0.037230 12 C 0.001437 -0.000007 -0.000024 0.002750 -0.000464 -0.046707 13 H 0.000218 0.000017 0.000001 -0.000464 0.000040 -0.001747 14 C -0.000158 0.000006 0.000010 0.001437 0.000218 -0.000639 15 H 0.000006 0.000000 0.000000 -0.000007 0.000017 0.000213 16 H 0.000010 0.000000 0.000000 -0.000024 0.000001 -0.000135 7 8 9 10 11 12 1 C -0.006557 0.000286 -0.000639 -0.000106 0.000154 0.001437 2 H 0.007160 0.000179 0.000213 -0.000007 0.000015 -0.000007 3 H 0.000050 -0.000210 -0.000135 0.000003 0.000004 -0.000024 4 C -0.039821 -0.035535 -0.046707 0.004964 -0.005604 0.002750 5 H 0.005468 -0.001349 -0.001747 -0.000054 0.003994 -0.000464 6 C 0.367775 0.361449 0.338096 -0.037191 -0.037230 -0.046707 7 H 0.598478 -0.034730 -0.037230 -0.002659 0.005251 -0.005604 8 H -0.034730 0.603588 -0.037191 -0.003262 -0.002659 0.004964 9 C -0.037230 -0.037191 5.065643 0.361449 0.367775 0.398255 10 H -0.002659 -0.003262 0.361449 0.603588 -0.034730 -0.035535 11 H 0.005251 -0.002659 0.367775 -0.034730 0.598478 -0.039821 12 C -0.005604 0.004964 0.398255 -0.035535 -0.039821 4.751765 13 H 0.003994 -0.000054 -0.059280 -0.001349 0.005468 0.367089 14 C 0.000154 -0.000106 -0.032959 0.000286 -0.006557 0.686426 15 H 0.000015 -0.000007 -0.012898 0.000179 0.007160 -0.035092 16 H 0.000004 0.000003 0.005053 -0.000210 0.000050 -0.023791 13 14 15 16 1 C 0.000218 -0.000158 0.000006 0.000010 2 H 0.000017 0.000006 0.000000 0.000000 3 H 0.000001 0.000010 0.000000 0.000000 4 C -0.000464 0.001437 -0.000007 -0.000024 5 H 0.000040 0.000218 0.000017 0.000001 6 C -0.001747 -0.000639 0.000213 -0.000135 7 H 0.003994 0.000154 0.000015 0.000004 8 H -0.000054 -0.000106 -0.000007 0.000003 9 C -0.059280 -0.032959 -0.012898 0.005053 10 H -0.001349 0.000286 0.000179 -0.000210 11 H 0.005468 -0.006557 0.007160 0.000050 12 C 0.367089 0.686426 -0.035092 -0.023791 13 H 0.613482 -0.046715 0.006195 -0.008369 14 C -0.046715 5.006083 0.368452 0.364661 15 H 0.006195 0.368452 0.577603 -0.044165 16 H -0.008369 0.364661 -0.044165 0.569670 Mulliken charges: 1 1 C -0.340599 2 H 0.132332 3 H 0.137243 4 C -0.025639 5 H 0.121476 6 C -0.307698 7 H 0.138253 8 H 0.144634 9 C -0.307698 10 H 0.144634 11 H 0.138253 12 C -0.025639 13 H 0.121476 14 C -0.340599 15 H 0.132332 16 H 0.137243 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.071025 4 C 0.095836 6 C -0.024811 9 C -0.024811 12 C 0.095836 14 C -0.071025 Electronic spatial extent (au): = 754.5313 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4389 Tot= 0.4389 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9100 YY= -40.3887 ZZ= -37.5870 XY= -0.4979 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0519 YY= -2.4268 ZZ= 0.3749 XY= -0.4979 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.6958 XYY= 0.0000 XXY= 0.0000 XXZ= -0.6778 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.9086 XYZ= -0.7362 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.5206 YYYY= -722.7577 ZZZZ= -247.2251 XXXY= -11.3177 XXXZ= 0.0000 YYYX= -16.7104 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -125.7507 XXZZ= -59.3202 YYZZ= -142.1445 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.2168 N-N= 2.166374557644D+02 E-N=-9.753053341122D+02 KE= 2.322195510815D+02 Symmetry A KE= 1.172017888586D+02 Symmetry B KE= 1.150177622229D+02 1|1| IMPERIAL COLLEGE-CHWS-141|FOpt|RB3LYP|6-31G(d)|C6H10|OI513|17-Dec -2015|0||# opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafin e||Title Card Required||0,1|C,-0.1367396429,2.255075009,-0.9823197425| H,-1.2094506931,2.4256572454,-0.9123467534|H,0.3802572721,2.7505185045 ,-1.7998203825|C,0.5072227148,1.479231852,-0.1102141335|H,1.5832835499 ,1.3341663306,-0.2253790017|C,-0.1251586936,0.7638778816,1.052291338|H ,-1.2053635254,0.9612808141,1.0645255776|H,0.2771680429,1.1705093837,1 .9923234681|C,0.1251586936,-0.7638778816,1.052291338|H,-0.2771680429,- 1.1705093837,1.9923234681|H,1.2053635254,-0.9612808141,1.0645255776|C, -0.5072227148,-1.479231852,-0.1102141335|H,-1.5832835499,-1.3341663306 ,-0.2253790017|C,0.1367396429,-2.255075009,-0.9823197425|H,1.209450693 1,-2.4256572454,-0.9123467534|H,-0.3802572721,-2.7505185045,-1.7998203 825||Version=EM64W-G09RevD.01|State=1-A|HF=-234.6107015|RMSD=7.406e-00 9|RMSF=2.953e-005|Dipole=0.,0.,0.1726906|Quadrupole=1.5311104,-1.80981 76,0.2787072,-0.3442535,0.,0.|PG=C02 [X(C6H10)]||@ THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905 Job cpu time: 0 days 0 hours 1 minutes 25.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 17 10:27:21 2015.