Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5212. 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 25-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\anti2_631g.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; ------------- Anti 2 6-31G* ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.95606 -0.21907 0.14665 H 2.97482 -1.29355 0.15296 H 3.87266 0.27434 0.40836 C 1.87016 0.45428 -0.16917 H 1.89031 1.53102 -0.16491 C 0.54392 -0.16945 -0.52775 H 0.20985 0.19885 -1.49266 H 0.6493 -1.24639 -0.60367 C -0.54392 0.16945 0.52775 H -0.6493 1.24639 0.60367 H -0.20985 -0.19885 1.49266 C -1.87016 -0.45428 0.16917 H -1.89031 -1.53102 0.16491 C -2.95606 0.21907 -0.14665 H -2.97482 1.29355 -0.15296 H -3.87266 -0.27434 -0.40836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3162 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,6) 1.5088 estimate D2E/DX2 ! ! R6 R(6,7) 1.0855 estimate D2E/DX2 ! ! R7 R(6,8) 1.0847 estimate D2E/DX2 ! ! R8 R(6,9) 1.5532 estimate D2E/DX2 ! ! R9 R(9,10) 1.0847 estimate D2E/DX2 ! ! R10 R(9,11) 1.0855 estimate D2E/DX2 ! ! R11 R(9,12) 1.5088 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3162 estimate D2E/DX2 ! ! R14 R(14,15) 1.0747 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3125 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8249 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8622 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6776 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.8019 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.512 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9689 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9778 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3423 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.7302 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.3308 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4045 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4045 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.3308 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3423 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.7302 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9778 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9689 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.512 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8019 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6776 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8249 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8622 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3125 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9578 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 1.1527 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.1991 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.0886 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -125.2908 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -6.8107 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 114.6275 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 55.7782 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 174.2583 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -64.3035 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 58.2284 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -58.955 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -62.8166 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.955 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 62.8166 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.2284 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 64.3035 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -114.6275 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -174.2583 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 6.8107 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -55.7782 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 125.2908 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -1.1527 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.0886 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9578 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.1991 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 2.956059 -0.219068 0.146645 2 1 0 2.974820 -1.293546 0.152965 3 1 0 3.872663 0.274344 0.408360 4 6 0 1.870160 0.454283 -0.169166 5 1 0 1.890309 1.531025 -0.164908 6 6 0 0.543919 -0.169449 -0.527748 7 1 0 0.209853 0.198852 -1.492664 8 1 0 0.649302 -1.246389 -0.603666 9 6 0 -0.543919 0.169449 0.527748 10 1 0 -0.649302 1.246389 0.603666 11 1 0 -0.209853 -0.198852 1.492664 12 6 0 -1.870160 -0.454283 0.169166 13 1 0 -1.890309 -1.531025 0.164908 14 6 0 -2.956059 0.219068 -0.146645 15 1 0 -2.974820 1.293546 -0.152965 16 1 0 -3.872663 -0.274344 -0.408360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074660 0.000000 3 H 1.073365 1.824727 0.000000 4 C 1.316174 2.092594 2.091873 0.000000 5 H 2.072611 3.042270 2.416115 1.076939 0.000000 6 C 2.505132 2.763375 3.486228 1.508820 2.199098 7 H 3.225467 3.546884 4.127441 2.138577 2.522212 8 H 2.634290 2.445966 3.704981 2.138123 3.073538 9 C 3.542038 3.829144 4.419440 2.528754 2.873870 10 H 3.918553 4.448445 4.629383 2.751798 2.668586 11 H 3.440229 3.624264 4.250478 2.741298 3.186016 12 C 4.832000 4.917159 5.793801 3.863930 4.265464 13 H 5.020841 4.870936 6.044044 4.265464 4.876269 14 C 5.935581 6.128058 6.851462 4.832000 5.020841 15 H 6.128058 6.494987 6.945638 4.917159 4.870936 16 H 6.851462 6.945638 7.807571 5.793801 6.044044 6 7 8 9 10 6 C 0.000000 7 H 1.085499 0.000000 8 H 1.084744 1.752755 0.000000 9 C 1.553163 2.156641 2.169901 0.000000 10 H 2.169901 2.496013 3.059079 1.084744 0.000000 11 H 2.156641 3.040806 2.496013 1.085499 1.752755 12 C 2.528754 2.741298 2.751798 1.508820 2.138123 13 H 2.873870 3.186016 2.668586 2.199098 3.073538 14 C 3.542038 3.440229 3.918553 2.505132 2.634290 15 H 3.829144 3.624264 4.448445 2.763375 2.445966 16 H 4.419440 4.250478 4.629383 3.486228 3.704981 11 12 13 14 15 11 H 0.000000 12 C 2.138577 0.000000 13 H 2.522212 1.076939 0.000000 14 C 3.225467 1.316174 2.072611 0.000000 15 H 3.546884 2.092594 3.042270 1.074660 0.000000 16 H 4.127441 2.091873 2.416115 1.073365 1.824727 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956059 -0.219068 0.146645 2 1 0 2.974820 -1.293546 0.152965 3 1 0 3.872663 0.274344 0.408360 4 6 0 1.870160 0.454283 -0.169166 5 1 0 1.890309 1.531025 -0.164908 6 6 0 0.543919 -0.169449 -0.527748 7 1 0 0.209853 0.198852 -1.492664 8 1 0 0.649302 -1.246389 -0.603666 9 6 0 -0.543919 0.169449 0.527748 10 1 0 -0.649302 1.246389 0.603666 11 1 0 -0.209853 -0.198852 1.492664 12 6 0 -1.870160 -0.454283 0.169166 13 1 0 -1.890309 -1.531025 0.164908 14 6 0 -2.956059 0.219068 -0.146645 15 1 0 -2.974820 1.293546 -0.152965 16 1 0 -3.872663 -0.274344 -0.408360 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8984337 1.3639989 1.3468005 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0955707563 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= 2.44D-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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. 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) = -234.609552338 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18344 -10.18325 -10.18231 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81015 -0.77125 -0.71176 -0.63161 Alpha occ. eigenvalues -- -0.55832 -0.54966 -0.47883 -0.46003 -0.44103 Alpha occ. eigenvalues -- -0.40210 -0.40155 -0.38033 -0.35151 -0.34134 Alpha occ. eigenvalues -- -0.32616 -0.26174 -0.24776 Alpha virt. eigenvalues -- 0.02329 0.03340 0.11078 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15105 0.15611 0.16316 0.19169 0.19235 Alpha virt. eigenvalues -- 0.19684 0.20899 0.24090 0.29671 0.31579 Alpha virt. eigenvalues -- 0.37755 0.38181 0.48663 0.50985 0.53039 Alpha virt. eigenvalues -- 0.53210 0.54915 0.58113 0.60412 0.60611 Alpha virt. eigenvalues -- 0.65291 0.67149 0.68469 0.69639 0.70097 Alpha virt. eigenvalues -- 0.75212 0.76900 0.79562 0.84323 0.85746 Alpha virt. eigenvalues -- 0.87449 0.88796 0.90955 0.91332 0.94482 Alpha virt. eigenvalues -- 0.94560 0.96764 0.97899 1.00196 1.11373 Alpha virt. eigenvalues -- 1.18452 1.19755 1.31232 1.32482 1.34811 Alpha virt. eigenvalues -- 1.37447 1.47128 1.49150 1.60032 1.61915 Alpha virt. eigenvalues -- 1.68262 1.71882 1.75971 1.84541 1.91071 Alpha virt. eigenvalues -- 1.92665 1.95269 2.00615 2.00718 2.02945 Alpha virt. eigenvalues -- 2.10831 2.14555 2.21390 2.25220 2.26396 Alpha virt. eigenvalues -- 2.37028 2.38050 2.43403 2.47896 2.51583 Alpha virt. eigenvalues -- 2.61155 2.64069 2.79168 2.80635 2.87303 Alpha virt. eigenvalues -- 2.94858 4.11923 4.14383 4.19003 4.33379 Alpha virt. eigenvalues -- 4.40026 4.51773 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993783 0.370525 0.366700 0.696081 -0.049091 -0.032598 2 H 0.370525 0.575942 -0.045743 -0.035493 0.006650 -0.013611 3 H 0.366700 -0.045743 0.570553 -0.024944 -0.008985 0.005341 4 C 0.696081 -0.035493 -0.024944 4.758322 0.368944 0.389224 5 H -0.049091 0.006650 -0.008985 0.368944 0.610575 -0.057378 6 C -0.032598 -0.013611 0.005341 0.389224 -0.057378 5.051679 7 H 0.001495 0.000174 -0.000224 -0.031337 -0.002380 0.364656 8 H -0.007224 0.007238 0.000047 -0.037323 0.005548 0.369322 9 C -0.002439 0.000233 -0.000113 -0.043171 -0.001890 0.355104 10 H 0.000078 0.000025 0.000005 -0.002156 0.003950 -0.038289 11 H 0.002034 0.000101 -0.000066 0.000365 -0.000183 -0.043130 12 C -0.000024 -0.000013 0.000002 0.004244 0.000007 -0.043171 13 H 0.000001 0.000000 0.000000 0.000007 0.000006 -0.001890 14 C -0.000002 0.000000 0.000000 -0.000024 0.000001 -0.002439 15 H 0.000000 0.000000 0.000000 -0.000013 0.000000 0.000233 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000113 7 8 9 10 11 12 1 C 0.001495 -0.007224 -0.002439 0.000078 0.002034 -0.000024 2 H 0.000174 0.007238 0.000233 0.000025 0.000101 -0.000013 3 H -0.000224 0.000047 -0.000113 0.000005 -0.000066 0.000002 4 C -0.031337 -0.037323 -0.043171 -0.002156 0.000365 0.004244 5 H -0.002380 0.005548 -0.001890 0.003950 -0.000183 0.000007 6 C 0.364656 0.369322 0.355104 -0.038289 -0.043130 -0.043171 7 H 0.592128 -0.035762 -0.043130 -0.004709 0.006383 0.000365 8 H -0.035762 0.594804 -0.038289 0.005532 -0.004709 -0.002156 9 C -0.043130 -0.038289 5.051679 0.369322 0.364656 0.389224 10 H -0.004709 0.005532 0.369322 0.594804 -0.035762 -0.037323 11 H 0.006383 -0.004709 0.364656 -0.035762 0.592128 -0.031337 12 C 0.000365 -0.002156 0.389224 -0.037323 -0.031337 4.758322 13 H -0.000183 0.003950 -0.057378 0.005548 -0.002380 0.368944 14 C 0.002034 0.000078 -0.032598 -0.007224 0.001495 0.696081 15 H 0.000101 0.000025 -0.013611 0.007238 0.000174 -0.035493 16 H -0.000066 0.000005 0.005341 0.000047 -0.000224 -0.024944 13 14 15 16 1 C 0.000001 -0.000002 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000007 -0.000024 -0.000013 0.000002 5 H 0.000006 0.000001 0.000000 0.000000 6 C -0.001890 -0.002439 0.000233 -0.000113 7 H -0.000183 0.002034 0.000101 -0.000066 8 H 0.003950 0.000078 0.000025 0.000005 9 C -0.057378 -0.032598 -0.013611 0.005341 10 H 0.005548 -0.007224 0.007238 0.000047 11 H -0.002380 0.001495 0.000174 -0.000224 12 C 0.368944 0.696081 -0.035493 -0.024944 13 H 0.610575 -0.049091 0.006650 -0.008985 14 C -0.049091 4.993783 0.370525 0.366700 15 H 0.006650 0.370525 0.575942 -0.045743 16 H -0.008985 0.366700 -0.045743 0.570553 Mulliken charges: 1 1 C -0.339320 2 H 0.133972 3 H 0.137427 4 C -0.042729 5 H 0.124226 6 C -0.302940 7 H 0.150455 8 H 0.138910 9 C -0.302940 10 H 0.138910 11 H 0.150455 12 C -0.042729 13 H 0.124226 14 C -0.339320 15 H 0.133972 16 H 0.137427 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067921 4 C 0.081497 6 C -0.013575 9 C -0.013575 12 C 0.081497 14 C -0.067921 Electronic spatial extent (au): = 908.1183 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4349 YY= -35.6251 ZZ= -40.3336 XY= 0.1189 XZ= 1.2054 YZ= -0.2583 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3037 YY= 2.5061 ZZ= -2.2024 XY= 0.1189 XZ= 1.2054 YZ= -0.2583 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.8655 YYYY= -98.7775 ZZZZ= -86.3732 XXXY= 6.2781 XXXZ= 27.8171 YYYX= -0.9403 YYYZ= -0.2215 ZZZX= -0.1014 ZZZY= -1.1451 XXYY= -182.6108 XXZZ= -209.6388 YYZZ= -33.1685 XXYZ= 1.1895 YYXZ= 0.2526 ZZXY= 0.1637 N-N= 2.130955707563D+02 E-N=-9.683916027686D+02 KE= 2.325010590047D+02 Symmetry AG KE= 1.178142240148D+02 Symmetry AU KE= 1.146868349899D+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 0.010341786 -0.004709756 0.002884114 2 1 0.000129957 -0.010001647 -0.000003620 3 1 0.008668451 0.004415673 0.002549107 4 6 -0.018965298 -0.001616534 -0.007094678 5 1 0.000411958 0.010229776 0.000320930 6 6 0.003483944 0.008565211 0.012573781 7 1 -0.002838946 0.002097227 -0.007789532 8 1 0.000988560 -0.008110109 -0.001402755 9 6 -0.003483944 -0.008565211 -0.012573781 10 1 -0.000988560 0.008110109 0.001402755 11 1 0.002838946 -0.002097227 0.007789532 12 6 0.018965298 0.001616534 0.007094678 13 1 -0.000411958 -0.010229776 -0.000320930 14 6 -0.010341786 0.004709756 -0.002884114 15 1 -0.000129957 0.010001647 0.000003620 16 1 -0.008668451 -0.004415673 -0.002549107 ------------------------------------------------------------------- Cartesian Forces: Max 0.018965298 RMS 0.007192722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022361521 RMS 0.005329243 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 --- 0.03198 0.03198 0.03198 0.03198 0.04207 Eigenvalues --- 0.04207 0.05450 0.05450 0.09091 0.09091 Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21958 0.21958 Eigenvalues --- 0.22000 0.22000 0.27384 0.31469 0.31469 Eigenvalues --- 0.35338 0.35338 0.35427 0.35427 0.36367 Eigenvalues --- 0.36367 0.36647 0.36647 0.36808 0.36808 Eigenvalues --- 0.62894 0.62894 RFO step: Lambda=-4.26472545D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02369476 RMS(Int)= 0.00008836 Iteration 2 RMS(Cart)= 0.00009130 RMS(Int)= 0.00001714 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001714 ClnCor: largest displacement from symmetrization is 1.38D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03081 0.01000 0.00000 0.02698 0.02698 2.05779 R2 2.02837 0.01005 0.00000 0.02700 0.02700 2.05537 R3 2.48721 0.02236 0.00000 0.03531 0.03531 2.52252 R4 2.03512 0.01024 0.00000 0.02782 0.02782 2.06294 R5 2.85126 -0.00050 0.00000 -0.00156 -0.00156 2.84969 R6 2.05130 0.00851 0.00000 0.02379 0.02379 2.07509 R7 2.04987 0.00825 0.00000 0.02300 0.02300 2.07287 R8 2.93505 -0.00002 0.00000 -0.00007 -0.00007 2.93498 R9 2.04987 0.00825 0.00000 0.02300 0.02300 2.07287 R10 2.05130 0.00851 0.00000 0.02379 0.02379 2.07509 R11 2.85126 -0.00050 0.00000 -0.00156 -0.00156 2.84969 R12 2.03512 0.01024 0.00000 0.02782 0.02782 2.06294 R13 2.48721 0.02236 0.00000 0.03531 0.03531 2.52252 R14 2.03081 0.01000 0.00000 0.02698 0.02698 2.05779 R15 2.02837 0.01005 0.00000 0.02700 0.02700 2.05537 A1 2.03004 -0.00012 0.00000 -0.00071 -0.00071 2.02933 A2 2.12625 -0.00024 0.00000 -0.00145 -0.00145 2.12479 A3 2.12690 0.00036 0.00000 0.00216 0.00216 2.12906 A4 2.08877 -0.00110 0.00000 -0.00540 -0.00540 2.08336 A5 2.17820 0.00162 0.00000 0.00722 0.00722 2.18543 A6 2.01606 -0.00052 0.00000 -0.00186 -0.00186 2.01421 A7 1.91932 -0.00055 0.00000 -0.00049 -0.00050 1.91882 A8 1.91947 -0.00120 0.00000 -0.00437 -0.00443 1.91504 A9 1.94329 0.00302 0.00000 0.01628 0.01625 1.95954 A10 1.88025 -0.00009 0.00000 -0.00985 -0.00987 1.87038 A11 1.89073 -0.00105 0.00000 -0.00474 -0.00476 1.88597 A12 1.90947 -0.00024 0.00000 0.00232 0.00229 1.91176 A13 1.90947 -0.00024 0.00000 0.00232 0.00229 1.91176 A14 1.89073 -0.00105 0.00000 -0.00474 -0.00476 1.88597 A15 1.94329 0.00302 0.00000 0.01628 0.01625 1.95954 A16 1.88025 -0.00009 0.00000 -0.00985 -0.00987 1.87038 A17 1.91947 -0.00120 0.00000 -0.00437 -0.00443 1.91504 A18 1.91932 -0.00055 0.00000 -0.00049 -0.00050 1.91882 A19 2.01606 -0.00052 0.00000 -0.00186 -0.00186 2.01421 A20 2.17820 0.00162 0.00000 0.00722 0.00722 2.18543 A21 2.08877 -0.00110 0.00000 -0.00540 -0.00540 2.08336 A22 2.12625 -0.00024 0.00000 -0.00145 -0.00145 2.12479 A23 2.12690 0.00036 0.00000 0.00216 0.00216 2.12906 A24 2.03004 -0.00012 0.00000 -0.00071 -0.00071 2.02933 D1 -3.14086 0.00002 0.00000 -0.00007 -0.00007 -3.14092 D2 0.02012 0.00006 0.00000 0.00235 0.00235 0.02247 D3 -0.00347 0.00004 0.00000 0.00046 0.00047 -0.00301 D4 -3.12569 0.00008 0.00000 0.00288 0.00288 -3.12280 D5 -2.18674 0.00058 0.00000 0.01626 0.01626 -2.17047 D6 -0.11887 -0.00060 0.00000 0.00121 0.00122 -0.11765 D7 2.00063 0.00030 0.00000 0.01200 0.01198 2.01261 D8 0.97351 0.00063 0.00000 0.01863 0.01864 0.99215 D9 3.04138 -0.00054 0.00000 0.00358 0.00360 3.04498 D10 -1.12231 0.00035 0.00000 0.01437 0.01435 -1.10796 D11 1.01628 -0.00032 0.00000 -0.00676 -0.00680 1.00948 D12 -1.02896 0.00051 0.00000 0.00641 0.00639 -1.02257 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.09636 -0.00083 0.00000 -0.01318 -0.01319 -1.10955 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02896 -0.00051 0.00000 -0.00641 -0.00639 1.02257 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.09636 0.00083 0.00000 0.01318 0.01319 1.10955 D19 -1.01628 0.00032 0.00000 0.00676 0.00680 -1.00948 D20 1.12231 -0.00035 0.00000 -0.01437 -0.01435 1.10796 D21 -2.00063 -0.00030 0.00000 -0.01200 -0.01198 -2.01261 D22 -3.04138 0.00054 0.00000 -0.00358 -0.00360 -3.04498 D23 0.11887 0.00060 0.00000 -0.00121 -0.00122 0.11765 D24 -0.97351 -0.00063 0.00000 -0.01863 -0.01864 -0.99215 D25 2.18674 -0.00058 0.00000 -0.01626 -0.01626 2.17047 D26 -0.02012 -0.00006 0.00000 -0.00235 -0.00235 -0.02247 D27 3.12569 -0.00008 0.00000 -0.00288 -0.00288 3.12280 D28 3.14086 -0.00002 0.00000 0.00007 0.00007 3.14092 D29 0.00347 -0.00004 0.00000 -0.00046 -0.00047 0.00301 Item Value Threshold Converged? Maximum Force 0.022362 0.000450 NO RMS Force 0.005329 0.000300 NO Maximum Displacement 0.078650 0.001800 NO RMS Displacement 0.023659 0.001200 NO Predicted change in Energy=-2.159473D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.986663 -0.224146 0.145438 2 1 0 3.011387 -1.312799 0.147921 3 1 0 3.914283 0.279078 0.408646 4 6 0 1.879367 0.452431 -0.167601 5 1 0 1.898240 1.543891 -0.158296 6 6 0 0.551260 -0.168680 -0.520298 7 1 0 0.216466 0.194808 -1.500905 8 1 0 0.660858 -1.257283 -0.598725 9 6 0 -0.551260 0.168680 0.520298 10 1 0 -0.660858 1.257283 0.598725 11 1 0 -0.216466 -0.194808 1.500905 12 6 0 -1.879367 -0.452431 0.167601 13 1 0 -1.898240 -1.543891 0.158296 14 6 0 -2.986663 0.224146 -0.145438 15 1 0 -3.011387 1.312799 -0.147921 16 1 0 -3.914283 -0.279078 -0.408646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088937 0.000000 3 H 1.087654 1.848587 0.000000 4 C 1.334862 2.120628 2.122026 0.000000 5 H 2.098302 3.081160 2.446549 1.091662 0.000000 6 C 2.525365 2.794235 3.517577 1.507992 2.208687 7 H 3.249609 3.578140 4.162612 2.146930 2.539880 8 H 2.651513 2.466890 3.736305 2.143304 3.093811 9 C 3.579348 3.876326 4.468302 2.541981 2.889939 10 H 3.962892 4.504879 4.682406 2.772686 2.684066 11 H 3.478245 3.674168 4.298917 2.755966 3.201251 12 C 4.871432 4.965893 5.844620 3.880620 4.285070 13 H 5.060057 4.915074 6.096828 4.285070 4.903865 14 C 5.997183 6.198780 6.923372 4.871432 5.060057 15 H 6.198780 6.576861 7.024475 4.965893 4.915074 16 H 6.923372 7.024475 7.890877 5.844620 6.096828 6 7 8 9 10 6 C 0.000000 7 H 1.098090 0.000000 8 H 1.096914 1.766347 0.000000 9 C 1.553126 2.162255 2.180553 0.000000 10 H 2.180553 2.511374 3.082834 1.096914 0.000000 11 H 2.162255 3.057793 2.511374 1.098090 1.766347 12 C 2.541981 2.755966 2.772686 1.507992 2.143304 13 H 2.889939 3.201251 2.684066 2.208687 3.093811 14 C 3.579348 3.478245 3.962892 2.525365 2.651513 15 H 3.876326 3.674168 4.504879 2.794235 2.466890 16 H 4.468302 4.298917 4.682406 3.517577 3.736305 11 12 13 14 15 11 H 0.000000 12 C 2.146930 0.000000 13 H 2.539880 1.091662 0.000000 14 C 3.249609 1.334862 2.098302 0.000000 15 H 3.578140 2.120628 3.081160 1.088937 0.000000 16 H 4.162612 2.122026 2.446549 1.087654 1.848587 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.986663 -0.224146 0.145438 2 1 0 3.011387 -1.312799 0.147921 3 1 0 3.914283 0.279078 0.408646 4 6 0 1.879367 0.452431 -0.167601 5 1 0 1.898240 1.543891 -0.158296 6 6 0 0.551260 -0.168680 -0.520298 7 1 0 0.216466 0.194808 -1.500905 8 1 0 0.660858 -1.257283 -0.598725 9 6 0 -0.551260 0.168680 0.520298 10 1 0 -0.660858 1.257283 0.598725 11 1 0 -0.216466 -0.194808 1.500905 12 6 0 -1.879367 -0.452431 0.167601 13 1 0 -1.898240 -1.543891 0.158296 14 6 0 -2.986663 0.224146 -0.145438 15 1 0 -3.011387 1.312799 -0.147921 16 1 0 -3.914283 -0.279078 -0.408646 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8622195 1.3408464 1.3227574 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4183873889 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= 2.49D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\anti2_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000113 0.000100 0.000320 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -234.611617181 A.U. after 11 cycles NFock= 11 Conv=0.18D-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 -0.000562653 0.000972241 -0.000258801 2 1 -0.000344863 0.000282374 -0.000038592 3 1 -0.000527442 0.000033655 -0.000312669 4 6 -0.000925561 -0.001803150 -0.000343787 5 1 0.000663711 0.000006407 0.000381432 6 6 0.000997588 0.001741263 0.003012566 7 1 0.000057626 -0.000279829 -0.000774201 8 1 -0.000182878 -0.000450450 -0.000382899 9 6 -0.000997588 -0.001741263 -0.003012566 10 1 0.000182878 0.000450450 0.000382899 11 1 -0.000057626 0.000279829 0.000774201 12 6 0.000925561 0.001803150 0.000343787 13 1 -0.000663711 -0.000006407 -0.000381432 14 6 0.000562653 -0.000972241 0.000258801 15 1 0.000344863 -0.000282374 0.000038592 16 1 0.000527442 -0.000033655 0.000312669 ------------------------------------------------------------------- Cartesian Forces: Max 0.003012566 RMS 0.000932850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001986294 RMS 0.000583439 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= -2.06D-03 DEPred=-2.16D-03 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3749D-01 Trust test= 9.56D-01 RLast= 1.12D-01 DXMaxT set to 3.37D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00647 0.00649 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03199 0.04089 Eigenvalues --- 0.04091 0.05359 0.05418 0.09240 0.09252 Eigenvalues --- 0.12786 0.12804 0.15914 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21832 0.21956 Eigenvalues --- 0.22001 0.22005 0.27280 0.30876 0.31469 Eigenvalues --- 0.34862 0.35338 0.35395 0.35427 0.36367 Eigenvalues --- 0.36369 0.36647 0.36698 0.36808 0.37723 Eigenvalues --- 0.62894 0.67143 RFO step: Lambda=-1.00560330D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01745. Iteration 1 RMS(Cart)= 0.00906223 RMS(Int)= 0.00003561 Iteration 2 RMS(Cart)= 0.00004878 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000290 ClnCor: largest displacement from symmetrization is 1.12D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05779 -0.00029 -0.00047 0.00025 -0.00022 2.05757 R2 2.05537 -0.00051 -0.00047 -0.00033 -0.00081 2.05456 R3 2.52252 -0.00199 -0.00062 -0.00175 -0.00237 2.52015 R4 2.06294 0.00002 -0.00049 0.00112 0.00063 2.06357 R5 2.84969 -0.00184 0.00003 -0.00579 -0.00577 2.84392 R6 2.07509 0.00058 -0.00042 0.00252 0.00210 2.07719 R7 2.07287 0.00046 -0.00040 0.00214 0.00174 2.07460 R8 2.93498 -0.00155 0.00000 -0.00558 -0.00558 2.92941 R9 2.07287 0.00046 -0.00040 0.00214 0.00174 2.07460 R10 2.07509 0.00058 -0.00042 0.00252 0.00210 2.07719 R11 2.84969 -0.00184 0.00003 -0.00579 -0.00577 2.84392 R12 2.06294 0.00002 -0.00049 0.00112 0.00063 2.06357 R13 2.52252 -0.00199 -0.00062 -0.00175 -0.00237 2.52015 R14 2.05779 -0.00029 -0.00047 0.00025 -0.00022 2.05757 R15 2.05537 -0.00051 -0.00047 -0.00033 -0.00081 2.05456 A1 2.02933 0.00044 0.00001 0.00266 0.00267 2.03200 A2 2.12479 -0.00025 0.00003 -0.00161 -0.00158 2.12321 A3 2.12906 -0.00019 -0.00004 -0.00106 -0.00110 2.12796 A4 2.08336 -0.00076 0.00009 -0.00487 -0.00478 2.07859 A5 2.18543 0.00000 -0.00013 0.00030 0.00017 2.18560 A6 2.01421 0.00076 0.00003 0.00463 0.00466 2.01887 A7 1.91882 -0.00022 0.00001 -0.00122 -0.00121 1.91761 A8 1.91504 0.00002 0.00008 0.00118 0.00125 1.91629 A9 1.95954 0.00037 -0.00028 0.00346 0.00317 1.96271 A10 1.87038 -0.00024 0.00017 -0.00550 -0.00532 1.86506 A11 1.88597 0.00013 0.00008 0.00125 0.00133 1.88730 A12 1.91176 -0.00009 -0.00004 0.00040 0.00036 1.91212 A13 1.91176 -0.00009 -0.00004 0.00040 0.00036 1.91212 A14 1.88597 0.00013 0.00008 0.00125 0.00133 1.88730 A15 1.95954 0.00037 -0.00028 0.00346 0.00317 1.96271 A16 1.87038 -0.00024 0.00017 -0.00550 -0.00532 1.86506 A17 1.91504 0.00002 0.00008 0.00118 0.00125 1.91629 A18 1.91882 -0.00022 0.00001 -0.00122 -0.00121 1.91761 A19 2.01421 0.00076 0.00003 0.00463 0.00466 2.01887 A20 2.18543 0.00000 -0.00013 0.00030 0.00017 2.18560 A21 2.08336 -0.00076 0.00009 -0.00487 -0.00478 2.07859 A22 2.12479 -0.00025 0.00003 -0.00161 -0.00158 2.12321 A23 2.12906 -0.00019 -0.00004 -0.00106 -0.00110 2.12796 A24 2.02933 0.00044 0.00001 0.00266 0.00267 2.03200 D1 -3.14092 -0.00001 0.00000 0.00033 0.00033 -3.14060 D2 0.02247 -0.00008 -0.00004 -0.00321 -0.00324 0.01923 D3 -0.00301 -0.00010 -0.00001 -0.00239 -0.00240 -0.00541 D4 -3.12280 -0.00017 -0.00005 -0.00592 -0.00597 -3.12877 D5 -2.17047 0.00036 -0.00028 0.02109 0.02080 -2.14967 D6 -0.11765 -0.00006 -0.00002 0.01437 0.01435 -0.10330 D7 2.01261 0.00010 -0.00021 0.01806 0.01786 2.03047 D8 0.99215 0.00031 -0.00033 0.01778 0.01745 1.00960 D9 3.04498 -0.00011 -0.00006 0.01106 0.01099 3.05597 D10 -1.10796 0.00005 -0.00025 0.01475 0.01450 -1.09345 D11 1.00948 -0.00022 0.00012 -0.00412 -0.00400 1.00547 D12 -1.02257 0.00005 -0.00011 0.00151 0.00140 -1.02117 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.10955 -0.00027 0.00023 -0.00563 -0.00540 -1.11495 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02257 -0.00005 0.00011 -0.00151 -0.00140 1.02117 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.10955 0.00027 -0.00023 0.00563 0.00540 1.11495 D19 -1.00948 0.00022 -0.00012 0.00412 0.00400 -1.00547 D20 1.10796 -0.00005 0.00025 -0.01475 -0.01450 1.09345 D21 -2.01261 -0.00010 0.00021 -0.01806 -0.01786 -2.03047 D22 -3.04498 0.00011 0.00006 -0.01106 -0.01099 -3.05597 D23 0.11765 0.00006 0.00002 -0.01437 -0.01435 0.10330 D24 -0.99215 -0.00031 0.00033 -0.01778 -0.01745 -1.00960 D25 2.17047 -0.00036 0.00028 -0.02109 -0.02080 2.14967 D26 -0.02247 0.00008 0.00004 0.00321 0.00324 -0.01923 D27 3.12280 0.00017 0.00005 0.00592 0.00597 3.12877 D28 3.14092 0.00001 0.00000 -0.00033 -0.00033 3.14060 D29 0.00301 0.00010 0.00001 0.00239 0.00240 0.00541 Item Value Threshold Converged? Maximum Force 0.001986 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.025960 0.001800 NO RMS Displacement 0.009063 0.001200 NO Predicted change in Energy=-5.181904D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.987937 -0.224057 0.142651 2 1 0 3.014200 -1.312551 0.138345 3 1 0 3.915063 0.281279 0.401762 4 6 0 1.878264 0.450380 -0.161111 5 1 0 1.899093 1.542051 -0.144559 6 6 0 0.553979 -0.171172 -0.514362 7 1 0 0.225930 0.184147 -1.501470 8 1 0 0.662739 -1.261101 -0.588273 9 6 0 -0.553979 0.171172 0.514362 10 1 0 -0.662739 1.261101 0.588273 11 1 0 -0.225930 -0.184147 1.501470 12 6 0 -1.878264 -0.450380 0.161111 13 1 0 -1.899093 -1.542051 0.144559 14 6 0 -2.987937 0.224057 -0.142651 15 1 0 -3.014200 1.312551 -0.138345 16 1 0 -3.915063 -0.281279 -0.401762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088819 0.000000 3 H 1.087228 1.849659 0.000000 4 C 1.333609 2.118478 2.119899 0.000000 5 H 2.094566 3.077702 2.439702 1.091995 0.000000 6 C 2.521630 2.789527 3.512959 1.504940 2.209349 7 H 3.240131 3.564203 4.152280 2.144213 2.546485 8 H 2.648822 2.461704 3.733191 2.142226 3.095661 9 C 3.583231 3.882618 4.471815 2.539689 2.886355 10 H 3.966322 4.510654 4.685201 2.770477 2.679358 11 H 3.489545 3.691862 4.309733 2.755799 3.194509 12 C 4.871496 4.967902 5.844302 3.876428 4.281546 13 H 5.061638 4.918653 6.098778 4.281546 4.901172 14 C 5.999440 6.202078 6.924671 4.871496 5.061638 15 H 6.202078 6.580981 7.026373 4.967902 4.918653 16 H 6.924671 7.026373 7.891323 5.844302 6.098778 6 7 8 9 10 6 C 0.000000 7 H 1.099204 0.000000 8 H 1.097833 1.764504 0.000000 9 C 1.550175 2.161482 2.178902 0.000000 10 H 2.178902 2.513282 3.082638 1.097833 0.000000 11 H 2.161482 3.058997 2.513282 1.099204 1.764504 12 C 2.539689 2.755799 2.770477 1.504940 2.142226 13 H 2.886355 3.194509 2.679358 2.209349 3.095661 14 C 3.583231 3.489545 3.966322 2.521630 2.648822 15 H 3.882618 3.691862 4.510654 2.789527 2.461704 16 H 4.471815 4.309733 4.685201 3.512959 3.733191 11 12 13 14 15 11 H 0.000000 12 C 2.144213 0.000000 13 H 2.546485 1.091995 0.000000 14 C 3.240131 1.333609 2.094566 0.000000 15 H 3.564203 2.118478 3.077702 1.088819 0.000000 16 H 4.152280 2.119899 2.439702 1.087228 1.849659 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.987937 -0.224057 0.142651 2 1 0 3.014200 -1.312551 0.138345 3 1 0 3.915063 0.281279 0.401762 4 6 0 1.878264 0.450380 -0.161111 5 1 0 1.899093 1.542051 -0.144559 6 6 0 0.553979 -0.171172 -0.514362 7 1 0 0.225930 0.184147 -1.501470 8 1 0 0.662739 -1.261101 -0.588273 9 6 0 -0.553979 0.171172 0.514362 10 1 0 -0.662739 1.261101 0.588273 11 1 0 -0.225930 -0.184147 1.501470 12 6 0 -1.878264 -0.450380 0.161111 13 1 0 -1.899093 -1.542051 0.144559 14 6 0 -2.987937 0.224057 -0.142651 15 1 0 -3.014200 1.312551 -0.138345 16 1 0 -3.915063 -0.281279 -0.401762 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0066136 1.3409688 1.3221071 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5671701709 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= 2.46D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\anti2_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000189 0.000187 0.000083 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -234.611685966 A.U. after 9 cycles NFock= 9 Conv=0.75D-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 0.000269560 0.000062964 -0.000125464 2 1 -0.000069973 0.000194796 0.000053148 3 1 -0.000234569 -0.000051366 -0.000099697 4 6 -0.000273269 -0.000296194 -0.000179890 5 1 0.000111752 -0.000138411 0.000187628 6 6 0.000100455 0.000555939 0.000973234 7 1 0.000052034 -0.000183935 -0.000196044 8 1 -0.000019304 0.000016596 -0.000097478 9 6 -0.000100455 -0.000555939 -0.000973234 10 1 0.000019304 -0.000016596 0.000097478 11 1 -0.000052034 0.000183935 0.000196044 12 6 0.000273269 0.000296194 0.000179890 13 1 -0.000111752 0.000138411 -0.000187628 14 6 -0.000269560 -0.000062964 0.000125464 15 1 0.000069973 -0.000194796 -0.000053148 16 1 0.000234569 0.000051366 0.000099697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000973234 RMS 0.000275282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000422879 RMS 0.000143119 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= -6.88D-05 DEPred=-5.18D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 6.09D-02 DXNew= 5.6759D-01 1.8268D-01 Trust test= 1.33D+00 RLast= 6.09D-02 DXMaxT set to 3.37D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00469 0.00649 0.01703 0.01707 Eigenvalues --- 0.03144 0.03198 0.03198 0.03219 0.04059 Eigenvalues --- 0.04060 0.04992 0.05405 0.09165 0.09291 Eigenvalues --- 0.12813 0.12879 0.15591 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16036 0.21267 0.21947 Eigenvalues --- 0.22000 0.22035 0.27108 0.31469 0.31924 Eigenvalues --- 0.35064 0.35338 0.35427 0.35489 0.36367 Eigenvalues --- 0.36435 0.36647 0.36714 0.36808 0.37358 Eigenvalues --- 0.62894 0.68139 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.83410587D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51628 -0.51628 Iteration 1 RMS(Cart)= 0.01173620 RMS(Int)= 0.00004888 Iteration 2 RMS(Cart)= 0.00006905 RMS(Int)= 0.00000303 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000303 ClnCor: largest displacement from symmetrization is 1.82D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05757 -0.00020 -0.00011 -0.00042 -0.00053 2.05704 R2 2.05456 -0.00025 -0.00042 -0.00041 -0.00083 2.05373 R3 2.52015 -0.00017 -0.00122 0.00087 -0.00035 2.51980 R4 2.06357 -0.00013 0.00033 -0.00046 -0.00013 2.06344 R5 2.84392 -0.00031 -0.00298 0.00060 -0.00238 2.84154 R6 2.07719 0.00010 0.00109 -0.00004 0.00104 2.07824 R7 2.07460 -0.00001 0.00090 -0.00041 0.00049 2.07509 R8 2.92941 -0.00042 -0.00288 -0.00033 -0.00321 2.92620 R9 2.07460 -0.00001 0.00090 -0.00041 0.00049 2.07509 R10 2.07719 0.00010 0.00109 -0.00004 0.00104 2.07824 R11 2.84392 -0.00031 -0.00298 0.00060 -0.00238 2.84154 R12 2.06357 -0.00013 0.00033 -0.00046 -0.00013 2.06344 R13 2.52015 -0.00017 -0.00122 0.00087 -0.00035 2.51980 R14 2.05757 -0.00020 -0.00011 -0.00042 -0.00053 2.05704 R15 2.05456 -0.00025 -0.00042 -0.00041 -0.00083 2.05373 A1 2.03200 0.00008 0.00138 -0.00019 0.00119 2.03319 A2 2.12321 -0.00002 -0.00082 0.00039 -0.00043 2.12278 A3 2.12796 -0.00006 -0.00057 -0.00019 -0.00076 2.12720 A4 2.07859 -0.00024 -0.00247 -0.00042 -0.00289 2.07570 A5 2.18560 0.00015 0.00009 0.00110 0.00118 2.18678 A6 2.01887 0.00009 0.00241 -0.00067 0.00173 2.02060 A7 1.91761 -0.00011 -0.00063 -0.00011 -0.00074 1.91687 A8 1.91629 -0.00012 0.00065 -0.00107 -0.00043 1.91586 A9 1.96271 0.00033 0.00164 0.00213 0.00376 1.96647 A10 1.86506 -0.00007 -0.00275 -0.00134 -0.00409 1.86097 A11 1.88730 -0.00003 0.00069 -0.00017 0.00052 1.88782 A12 1.91212 -0.00003 0.00019 0.00039 0.00057 1.91269 A13 1.91212 -0.00003 0.00019 0.00039 0.00057 1.91269 A14 1.88730 -0.00003 0.00069 -0.00017 0.00052 1.88782 A15 1.96271 0.00033 0.00164 0.00213 0.00376 1.96647 A16 1.86506 -0.00007 -0.00275 -0.00134 -0.00409 1.86097 A17 1.91629 -0.00012 0.00065 -0.00107 -0.00043 1.91586 A18 1.91761 -0.00011 -0.00063 -0.00011 -0.00074 1.91687 A19 2.01887 0.00009 0.00241 -0.00067 0.00173 2.02060 A20 2.18560 0.00015 0.00009 0.00110 0.00118 2.18678 A21 2.07859 -0.00024 -0.00247 -0.00042 -0.00289 2.07570 A22 2.12321 -0.00002 -0.00082 0.00039 -0.00043 2.12278 A23 2.12796 -0.00006 -0.00057 -0.00019 -0.00076 2.12720 A24 2.03200 0.00008 0.00138 -0.00019 0.00119 2.03319 D1 -3.14060 -0.00005 0.00017 -0.00212 -0.00196 3.14063 D2 0.01923 -0.00007 -0.00167 -0.00241 -0.00408 0.01515 D3 -0.00541 -0.00002 -0.00124 0.00030 -0.00095 -0.00635 D4 -3.12877 -0.00004 -0.00308 0.00001 -0.00306 -3.13183 D5 -2.14967 0.00019 0.01074 0.01401 0.02475 -2.12492 D6 -0.10330 -0.00002 0.00741 0.01168 0.01909 -0.08421 D7 2.03047 0.00009 0.00922 0.01288 0.02210 2.05257 D8 1.00960 0.00018 0.00901 0.01373 0.02273 1.03233 D9 3.05597 -0.00004 0.00567 0.01140 0.01707 3.07304 D10 -1.09345 0.00007 0.00749 0.01260 0.02009 -1.07337 D11 1.00547 -0.00006 -0.00207 -0.00037 -0.00243 1.00304 D12 -1.02117 0.00005 0.00072 0.00111 0.00183 -1.01933 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11495 -0.00011 -0.00279 -0.00147 -0.00427 -1.11922 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02117 -0.00005 -0.00072 -0.00111 -0.00183 1.01933 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11495 0.00011 0.00279 0.00147 0.00427 1.11922 D19 -1.00547 0.00006 0.00207 0.00037 0.00243 -1.00304 D20 1.09345 -0.00007 -0.00749 -0.01260 -0.02009 1.07337 D21 -2.03047 -0.00009 -0.00922 -0.01288 -0.02210 -2.05257 D22 -3.05597 0.00004 -0.00567 -0.01140 -0.01707 -3.07304 D23 0.10330 0.00002 -0.00741 -0.01168 -0.01909 0.08421 D24 -1.00960 -0.00018 -0.00901 -0.01373 -0.02273 -1.03233 D25 2.14967 -0.00019 -0.01074 -0.01401 -0.02475 2.12492 D26 -0.01923 0.00007 0.00167 0.00241 0.00408 -0.01515 D27 3.12877 0.00004 0.00308 -0.00001 0.00306 3.13183 D28 3.14060 0.00005 -0.00017 0.00212 0.00196 -3.14063 D29 0.00541 0.00002 0.00124 -0.00030 0.00095 0.00635 Item Value Threshold Converged? Maximum Force 0.000423 0.000450 YES RMS Force 0.000143 0.000300 YES Maximum Displacement 0.032131 0.001800 NO RMS Displacement 0.011728 0.001200 NO Predicted change in Energy=-1.723144D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.993929 -0.224644 0.138137 2 1 0 3.023943 -1.312703 0.126133 3 1 0 3.919698 0.283077 0.395593 4 6 0 1.879911 0.447372 -0.154045 5 1 0 1.899138 1.538807 -0.127556 6 6 0 0.557538 -0.174817 -0.507972 7 1 0 0.236720 0.170664 -1.501541 8 1 0 0.666169 -1.265493 -0.574534 9 6 0 -0.557538 0.174817 0.507972 10 1 0 -0.666169 1.265493 0.574534 11 1 0 -0.236720 -0.170664 1.501541 12 6 0 -1.879911 -0.447372 0.154045 13 1 0 -1.899138 -1.538807 0.127556 14 6 0 -2.993929 0.224644 -0.138137 15 1 0 -3.023943 1.312703 -0.126133 16 1 0 -3.919698 -0.283077 -0.395593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088539 0.000000 3 H 1.086790 1.849729 0.000000 4 C 1.333421 2.117822 2.118921 0.000000 5 H 2.092587 3.075817 2.435817 1.091926 0.000000 6 C 2.521099 2.789270 3.511440 1.503680 2.209325 7 H 3.232184 3.552226 4.144403 2.142986 2.554072 8 H 2.647590 2.460134 3.731576 2.141001 3.095819 9 C 3.592947 3.896861 4.479954 2.540416 2.880907 10 H 3.975836 4.523835 4.693329 2.771764 2.673655 11 H 3.506975 3.718592 4.324905 2.757364 3.184044 12 C 4.878952 4.979695 5.850415 3.877080 4.278483 13 H 5.066482 4.928271 6.103274 4.278483 4.895272 14 C 6.011042 6.216756 6.934444 4.878952 5.066482 15 H 6.216756 6.597979 7.038926 4.979695 4.928271 16 H 6.934444 7.038926 7.899533 5.850415 6.103274 6 7 8 9 10 6 C 0.000000 7 H 1.099755 0.000000 8 H 1.098091 1.762474 0.000000 9 C 1.548478 2.160788 2.178020 0.000000 10 H 2.178020 2.514746 3.082429 1.098091 0.000000 11 H 2.160788 3.059273 2.514746 1.099755 1.762474 12 C 2.540416 2.757364 2.771764 1.503680 2.141001 13 H 2.880907 3.184044 2.673655 2.209325 3.095819 14 C 3.592947 3.506975 3.975836 2.521099 2.647590 15 H 3.896861 3.718592 4.523835 2.789270 2.460134 16 H 4.479954 4.324905 4.693329 3.511440 3.731576 11 12 13 14 15 11 H 0.000000 12 C 2.142986 0.000000 13 H 2.554072 1.091926 0.000000 14 C 3.232184 1.333421 2.092587 0.000000 15 H 3.552226 2.117822 3.075817 1.088539 0.000000 16 H 4.144403 2.118921 2.435817 1.086790 1.849729 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.993929 -0.224644 0.138137 2 1 0 3.023943 -1.312703 0.126133 3 1 0 3.919698 0.283077 0.395593 4 6 0 1.879911 0.447372 -0.154045 5 1 0 1.899138 1.538807 -0.127556 6 6 0 0.557538 -0.174817 -0.507972 7 1 0 0.236720 0.170664 -1.501541 8 1 0 0.666169 -1.265493 -0.574534 9 6 0 -0.557538 0.174817 0.507972 10 1 0 -0.666169 1.265493 0.574534 11 1 0 -0.236720 -0.170664 1.501541 12 6 0 -1.879911 -0.447372 0.154045 13 1 0 -1.899138 -1.538807 0.127556 14 6 0 -2.993929 0.224644 -0.138137 15 1 0 -3.023943 1.312703 -0.126133 16 1 0 -3.919698 -0.283077 -0.395593 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1759530 1.3373813 1.3176679 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5460131304 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= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\anti2_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000172 0.000104 0.000182 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -234.611706141 A.U. after 9 cycles NFock= 9 Conv=0.45D-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 0.000031057 -0.000153106 -0.000067710 2 1 0.000049267 0.000004259 0.000032337 3 1 0.000037292 0.000000284 -0.000017049 4 6 0.000197444 0.000253807 0.000147412 5 1 -0.000116128 -0.000031940 0.000019364 6 6 -0.000324330 -0.000231204 -0.000264354 7 1 0.000067290 0.000001491 0.000049205 8 1 0.000021949 0.000070505 0.000081901 9 6 0.000324330 0.000231204 0.000264354 10 1 -0.000021949 -0.000070505 -0.000081901 11 1 -0.000067290 -0.000001491 -0.000049205 12 6 -0.000197444 -0.000253807 -0.000147412 13 1 0.000116128 0.000031940 -0.000019364 14 6 -0.000031057 0.000153106 0.000067710 15 1 -0.000049267 -0.000004259 -0.000032337 16 1 -0.000037292 -0.000000284 0.000017049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324330 RMS 0.000132573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000232086 RMS 0.000064556 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= -2.02D-05 DEPred=-1.72D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.48D-02 DXNew= 5.6759D-01 2.2432D-01 Trust test= 1.17D+00 RLast= 7.48D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00323 0.00649 0.01693 0.01704 Eigenvalues --- 0.03126 0.03198 0.03198 0.03221 0.04028 Eigenvalues --- 0.04031 0.05394 0.05426 0.09186 0.09335 Eigenvalues --- 0.12842 0.12907 0.15941 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16882 0.21789 0.21943 Eigenvalues --- 0.22000 0.22040 0.27158 0.31469 0.33669 Eigenvalues --- 0.35282 0.35338 0.35427 0.35818 0.36367 Eigenvalues --- 0.36528 0.36647 0.36759 0.36808 0.37466 Eigenvalues --- 0.62894 0.69607 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.08489162D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36180 -0.48947 0.12768 Iteration 1 RMS(Cart)= 0.00607471 RMS(Int)= 0.00001234 Iteration 2 RMS(Cart)= 0.00001820 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 ClnCor: largest displacement from symmetrization is 2.49D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05704 0.00000 -0.00016 0.00012 -0.00005 2.05699 R2 2.05373 0.00003 -0.00020 0.00018 -0.00002 2.05372 R3 2.51980 0.00016 0.00017 -0.00005 0.00013 2.51993 R4 2.06344 -0.00003 -0.00013 0.00008 -0.00004 2.06340 R5 2.84154 0.00023 -0.00013 0.00036 0.00024 2.84178 R6 2.07824 -0.00006 0.00011 -0.00004 0.00007 2.07831 R7 2.07509 -0.00007 -0.00005 0.00000 -0.00004 2.07505 R8 2.92620 0.00001 -0.00045 -0.00032 -0.00077 2.92543 R9 2.07509 -0.00007 -0.00005 0.00000 -0.00004 2.07505 R10 2.07824 -0.00006 0.00011 -0.00004 0.00007 2.07831 R11 2.84154 0.00023 -0.00013 0.00036 0.00024 2.84178 R12 2.06344 -0.00003 -0.00013 0.00008 -0.00004 2.06340 R13 2.51980 0.00016 0.00017 -0.00005 0.00013 2.51993 R14 2.05704 0.00000 -0.00016 0.00012 -0.00005 2.05699 R15 2.05373 0.00003 -0.00020 0.00018 -0.00002 2.05372 A1 2.03319 -0.00005 0.00009 -0.00014 -0.00005 2.03314 A2 2.12278 0.00007 0.00005 0.00032 0.00037 2.12314 A3 2.12720 -0.00002 -0.00013 -0.00018 -0.00031 2.12689 A4 2.07570 0.00011 -0.00043 0.00067 0.00023 2.07594 A5 2.18678 0.00000 0.00041 -0.00030 0.00011 2.18689 A6 2.02060 -0.00011 0.00003 -0.00035 -0.00032 2.02028 A7 1.91687 -0.00001 -0.00011 -0.00046 -0.00057 1.91630 A8 1.91586 -0.00001 -0.00032 0.00010 -0.00021 1.91564 A9 1.96647 -0.00005 0.00096 -0.00079 0.00017 1.96664 A10 1.86097 0.00002 -0.00080 0.00070 -0.00010 1.86087 A11 1.88782 0.00003 0.00002 0.00040 0.00042 1.88825 A12 1.91269 0.00002 0.00016 0.00012 0.00029 1.91298 A13 1.91269 0.00002 0.00016 0.00012 0.00029 1.91298 A14 1.88782 0.00003 0.00002 0.00040 0.00042 1.88825 A15 1.96647 -0.00005 0.00096 -0.00079 0.00017 1.96664 A16 1.86097 0.00002 -0.00080 0.00070 -0.00010 1.86087 A17 1.91586 -0.00001 -0.00032 0.00010 -0.00021 1.91564 A18 1.91687 -0.00001 -0.00011 -0.00046 -0.00057 1.91630 A19 2.02060 -0.00011 0.00003 -0.00035 -0.00032 2.02028 A20 2.18678 0.00000 0.00041 -0.00030 0.00011 2.18689 A21 2.07570 0.00011 -0.00043 0.00067 0.00023 2.07594 A22 2.12278 0.00007 0.00005 0.00032 0.00037 2.12314 A23 2.12720 -0.00002 -0.00013 -0.00018 -0.00031 2.12689 A24 2.03319 -0.00005 0.00009 -0.00014 -0.00005 2.03314 D1 3.14063 0.00000 -0.00075 0.00086 0.00011 3.14073 D2 0.01515 -0.00003 -0.00106 -0.00111 -0.00217 0.01297 D3 -0.00635 -0.00001 -0.00004 -0.00033 -0.00037 -0.00672 D4 -3.13183 -0.00003 -0.00035 -0.00230 -0.00265 -3.13448 D5 -2.12492 0.00004 0.00630 0.00590 0.01219 -2.11273 D6 -0.08421 0.00006 0.00507 0.00654 0.01161 -0.07260 D7 2.05257 0.00005 0.00572 0.00623 0.01194 2.06451 D8 1.03233 0.00002 0.00600 0.00398 0.00997 1.04230 D9 3.07304 0.00003 0.00477 0.00462 0.00939 3.08243 D10 -1.07337 0.00002 0.00542 0.00431 0.00972 -1.06364 D11 1.00304 0.00002 -0.00037 0.00032 -0.00005 1.00299 D12 -1.01933 -0.00003 0.00048 -0.00080 -0.00032 -1.01965 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11922 0.00005 -0.00085 0.00112 0.00027 -1.11895 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.01933 0.00003 -0.00048 0.00080 0.00032 1.01965 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11922 -0.00005 0.00085 -0.00112 -0.00027 1.11895 D19 -1.00304 -0.00002 0.00037 -0.00032 0.00005 -1.00299 D20 1.07337 -0.00002 -0.00542 -0.00431 -0.00972 1.06364 D21 -2.05257 -0.00005 -0.00572 -0.00623 -0.01194 -2.06451 D22 -3.07304 -0.00003 -0.00477 -0.00462 -0.00939 -3.08243 D23 0.08421 -0.00006 -0.00507 -0.00654 -0.01161 0.07260 D24 -1.03233 -0.00002 -0.00600 -0.00398 -0.00997 -1.04230 D25 2.12492 -0.00004 -0.00630 -0.00590 -0.01219 2.11273 D26 -0.01515 0.00003 0.00106 0.00111 0.00217 -0.01297 D27 3.13183 0.00003 0.00035 0.00230 0.00265 3.13448 D28 -3.14063 0.00000 0.00075 -0.00086 -0.00011 -3.14073 D29 0.00635 0.00001 0.00004 0.00033 0.00037 0.00672 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.016041 0.001800 NO RMS Displacement 0.006073 0.001200 NO Predicted change in Energy=-2.446345D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.996894 -0.225111 0.136143 2 1 0 3.029393 -1.313013 0.119557 3 1 0 3.922366 0.283652 0.392572 4 6 0 1.880648 0.445963 -0.149948 5 1 0 1.897590 1.537298 -0.119067 6 6 0 0.558968 -0.177211 -0.505254 7 1 0 0.242042 0.164177 -1.501527 8 1 0 0.667575 -1.268153 -0.566925 9 6 0 -0.558968 0.177211 0.505254 10 1 0 -0.667575 1.268153 0.566925 11 1 0 -0.242042 -0.164177 1.501527 12 6 0 -1.880648 -0.445963 0.149948 13 1 0 -1.897590 -1.537298 0.119067 14 6 0 -2.996894 0.225111 -0.136143 15 1 0 -3.029393 1.313013 -0.119557 16 1 0 -3.922366 -0.283652 -0.392572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088514 0.000000 3 H 1.086781 1.849669 0.000000 4 C 1.333489 2.118076 2.118792 0.000000 5 H 2.092770 3.076068 2.435800 1.091903 0.000000 6 C 2.521343 2.789881 3.511543 1.503805 2.209206 7 H 3.228423 3.546735 4.140853 2.142709 2.556852 8 H 2.647256 2.459970 3.731272 2.140937 3.095814 9 C 3.597535 3.904595 4.484013 2.540324 2.876506 10 H 3.980420 4.531018 4.697573 2.771885 2.668912 11 H 3.515493 3.732552 4.332738 2.757799 3.177950 12 C 4.882559 4.986101 5.853732 3.877219 4.275603 13 H 5.067356 4.932084 6.104305 4.275603 4.890116 14 C 6.016837 6.224736 6.939677 4.882559 5.067356 15 H 6.224736 6.607728 7.046191 4.986101 4.932084 16 H 6.939677 7.046191 7.904308 5.853732 6.104305 6 7 8 9 10 6 C 0.000000 7 H 1.099794 0.000000 8 H 1.098067 1.762421 0.000000 9 C 1.548071 2.160777 2.177855 0.000000 10 H 2.177855 2.514887 3.082383 1.098067 0.000000 11 H 2.160777 3.059490 2.514887 1.099794 1.762421 12 C 2.540324 2.757799 2.771885 1.503805 2.140937 13 H 2.876506 3.177950 2.668912 2.209206 3.095814 14 C 3.597535 3.515493 3.980420 2.521343 2.647256 15 H 3.904595 3.732552 4.531018 2.789881 2.459970 16 H 4.484013 4.332738 4.697573 3.511543 3.731272 11 12 13 14 15 11 H 0.000000 12 C 2.142709 0.000000 13 H 2.556852 1.091903 0.000000 14 C 3.228423 1.333489 2.092770 0.000000 15 H 3.546735 2.118076 3.076068 1.088514 0.000000 16 H 4.140853 2.118792 2.435800 1.086781 1.849669 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.996894 -0.225111 0.136143 2 1 0 3.029393 -1.313013 0.119557 3 1 0 3.922366 0.283652 0.392572 4 6 0 1.880648 0.445963 -0.149948 5 1 0 1.897590 1.537298 -0.119067 6 6 0 0.558968 -0.177211 -0.505254 7 1 0 0.242042 0.164177 -1.501527 8 1 0 0.667575 -1.268153 -0.566925 9 6 0 -0.558968 0.177211 0.505254 10 1 0 -0.667575 1.268153 0.566925 11 1 0 -0.242042 -0.164177 1.501527 12 6 0 -1.880648 -0.445963 0.149948 13 1 0 -1.897590 -1.537298 0.119067 14 6 0 -2.996894 0.225111 -0.136143 15 1 0 -3.029393 1.313013 -0.119557 16 1 0 -3.922366 -0.283652 -0.392572 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2494233 1.3356568 1.3154606 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5127573886 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= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\anti2_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000093 0.000084 0.000106 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -234.611709802 A.U. after 8 cycles NFock= 8 Conv=0.50D-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 -0.000028371 -0.000045510 -0.000061897 2 1 0.000024173 -0.000003075 0.000021607 3 1 0.000041310 -0.000005784 0.000026431 4 6 0.000223034 0.000128983 0.000050087 5 1 -0.000080598 -0.000015434 0.000009895 6 6 -0.000173767 -0.000185050 -0.000223291 7 1 0.000032140 0.000017497 0.000053940 8 1 0.000014986 0.000052670 0.000057079 9 6 0.000173767 0.000185050 0.000223291 10 1 -0.000014986 -0.000052670 -0.000057079 11 1 -0.000032140 -0.000017497 -0.000053940 12 6 -0.000223034 -0.000128983 -0.000050087 13 1 0.000080598 0.000015434 -0.000009895 14 6 0.000028371 0.000045510 0.000061897 15 1 -0.000024173 0.000003075 -0.000021607 16 1 -0.000041310 0.000005784 -0.000026431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223291 RMS 0.000093704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193063 RMS 0.000045821 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= -3.66D-06 DEPred=-2.45D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 3.80D-02 DXNew= 5.6759D-01 1.1398D-01 Trust test= 1.50D+00 RLast= 3.80D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00231 0.00649 0.01704 0.01749 Eigenvalues --- 0.03141 0.03198 0.03198 0.03295 0.04026 Eigenvalues --- 0.04029 0.05313 0.05392 0.09197 0.09338 Eigenvalues --- 0.12843 0.12903 0.15965 0.15999 0.16000 Eigenvalues --- 0.16000 0.16025 0.16140 0.21746 0.21943 Eigenvalues --- 0.22000 0.22063 0.27492 0.31469 0.32419 Eigenvalues --- 0.35103 0.35338 0.35427 0.35451 0.36367 Eigenvalues --- 0.36415 0.36647 0.36705 0.36808 0.37783 Eigenvalues --- 0.62894 0.68574 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.18116972D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48325 -0.43226 -0.15882 0.10783 Iteration 1 RMS(Cart)= 0.00293963 RMS(Int)= 0.00000314 Iteration 2 RMS(Cart)= 0.00000404 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 ClnCor: largest displacement from symmetrization is 1.17D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05699 0.00000 -0.00003 0.00001 -0.00001 2.05698 R2 2.05372 0.00004 0.00004 0.00008 0.00011 2.05383 R3 2.51993 0.00006 0.00030 -0.00027 0.00003 2.51995 R4 2.06340 -0.00002 -0.00010 0.00003 -0.00006 2.06333 R5 2.84178 0.00019 0.00061 0.00013 0.00074 2.84252 R6 2.07831 -0.00005 -0.00014 -0.00001 -0.00015 2.07816 R7 2.07505 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R8 2.92543 0.00009 0.00007 0.00010 0.00017 2.92560 R9 2.07505 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R10 2.07831 -0.00005 -0.00014 -0.00001 -0.00015 2.07816 R11 2.84178 0.00019 0.00061 0.00013 0.00074 2.84252 R12 2.06340 -0.00002 -0.00010 0.00003 -0.00006 2.06333 R13 2.51993 0.00006 0.00030 -0.00027 0.00003 2.51995 R14 2.05699 0.00000 -0.00003 0.00001 -0.00001 2.05698 R15 2.05372 0.00004 0.00004 0.00008 0.00011 2.05383 A1 2.03314 -0.00004 -0.00025 -0.00001 -0.00026 2.03287 A2 2.12314 0.00002 0.00033 -0.00012 0.00021 2.12335 A3 2.12689 0.00002 -0.00007 0.00013 0.00006 2.12695 A4 2.07594 0.00008 0.00048 0.00012 0.00060 2.07654 A5 2.18689 0.00000 0.00010 -0.00010 0.00000 2.18689 A6 2.02028 -0.00008 -0.00057 -0.00004 -0.00060 2.01968 A7 1.91630 -0.00001 -0.00018 -0.00022 -0.00040 1.91589 A8 1.91564 -0.00001 -0.00026 0.00007 -0.00019 1.91545 A9 1.96664 -0.00001 -0.00007 -0.00010 -0.00016 1.96648 A10 1.86087 0.00003 0.00032 0.00024 0.00056 1.86143 A11 1.88825 0.00000 0.00009 0.00006 0.00015 1.88840 A12 1.91298 0.00000 0.00013 -0.00004 0.00009 1.91307 A13 1.91298 0.00000 0.00013 -0.00004 0.00009 1.91307 A14 1.88825 0.00000 0.00009 0.00006 0.00015 1.88840 A15 1.96664 -0.00001 -0.00007 -0.00010 -0.00016 1.96648 A16 1.86087 0.00003 0.00032 0.00024 0.00056 1.86143 A17 1.91564 -0.00001 -0.00026 0.00007 -0.00019 1.91545 A18 1.91630 -0.00001 -0.00018 -0.00022 -0.00040 1.91589 A19 2.02028 -0.00008 -0.00057 -0.00004 -0.00060 2.01968 A20 2.18689 0.00000 0.00010 -0.00010 0.00000 2.18689 A21 2.07594 0.00008 0.00048 0.00012 0.00060 2.07654 A22 2.12314 0.00002 0.00033 -0.00012 0.00021 2.12335 A23 2.12689 0.00002 -0.00007 0.00013 0.00006 2.12695 A24 2.03314 -0.00004 -0.00025 -0.00001 -0.00026 2.03287 D1 3.14073 -0.00002 -0.00008 -0.00073 -0.00082 3.13992 D2 0.01297 -0.00001 -0.00091 0.00018 -0.00073 0.01225 D3 -0.00672 0.00001 0.00003 0.00007 0.00011 -0.00661 D4 -3.13448 0.00002 -0.00079 0.00099 0.00020 -3.13428 D5 -2.11273 0.00000 0.00491 0.00033 0.00524 -2.10749 D6 -0.07260 0.00002 0.00504 0.00054 0.00557 -0.06703 D7 2.06451 0.00001 0.00497 0.00047 0.00544 2.06995 D8 1.04230 0.00001 0.00410 0.00122 0.00532 1.04762 D9 3.08243 0.00003 0.00422 0.00143 0.00565 3.08808 D10 -1.06364 0.00002 0.00416 0.00136 0.00552 -1.05812 D11 1.00299 0.00002 0.00028 0.00001 0.00029 1.00328 D12 -1.01965 -0.00002 -0.00021 -0.00030 -0.00051 -1.02016 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11895 0.00003 0.00050 0.00031 0.00080 -1.11815 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.01965 0.00002 0.00021 0.00030 0.00051 1.02016 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11895 -0.00003 -0.00050 -0.00031 -0.00080 1.11815 D19 -1.00299 -0.00002 -0.00028 -0.00001 -0.00029 -1.00328 D20 1.06364 -0.00002 -0.00416 -0.00136 -0.00552 1.05812 D21 -2.06451 -0.00001 -0.00497 -0.00047 -0.00544 -2.06995 D22 -3.08243 -0.00003 -0.00422 -0.00143 -0.00565 -3.08808 D23 0.07260 -0.00002 -0.00504 -0.00054 -0.00557 0.06703 D24 -1.04230 -0.00001 -0.00410 -0.00122 -0.00532 -1.04762 D25 2.11273 0.00000 -0.00491 -0.00033 -0.00524 2.10749 D26 -0.01297 0.00001 0.00091 -0.00018 0.00073 -0.01225 D27 3.13448 -0.00002 0.00079 -0.00099 -0.00020 3.13428 D28 -3.14073 0.00002 0.00008 0.00073 0.00082 -3.13992 D29 0.00672 -0.00001 -0.00003 -0.00007 -0.00011 0.00661 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.007760 0.001800 NO RMS Displacement 0.002939 0.001200 NO Predicted change in Energy=-7.232472D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998477 -0.225310 0.134866 2 1 0 3.032159 -1.313135 0.116217 3 1 0 3.923683 0.283757 0.391903 4 6 0 1.881236 0.445298 -0.148486 5 1 0 1.896384 1.536547 -0.114961 6 6 0 0.559542 -0.178555 -0.504212 7 1 0 0.244296 0.161028 -1.501546 8 1 0 0.668156 -1.269552 -0.563084 9 6 0 -0.559542 0.178555 0.504212 10 1 0 -0.668156 1.269552 0.563084 11 1 0 -0.244296 -0.161028 1.501546 12 6 0 -1.881236 -0.445298 0.148486 13 1 0 -1.896384 -1.536547 0.114961 14 6 0 -2.998477 0.225310 -0.134866 15 1 0 -3.032159 1.313135 -0.116217 16 1 0 -3.923683 -0.283757 -0.391903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088507 0.000000 3 H 1.086841 1.849563 0.000000 4 C 1.333503 2.118202 2.118892 0.000000 5 H 2.093123 3.076381 2.436459 1.091869 0.000000 6 C 2.521707 2.790347 3.512007 1.504197 2.209126 7 H 3.226858 3.544361 4.139819 2.142698 2.558138 8 H 2.647257 2.460053 3.731384 2.141067 3.095732 9 C 3.599864 3.908452 4.485865 2.540584 2.873864 10 H 3.982735 4.534567 4.699583 2.772206 2.666064 11 H 3.519591 3.739204 4.336034 2.758282 3.174487 12 C 4.884688 4.989552 5.855583 3.877828 4.274053 13 H 5.067485 4.933604 6.104374 4.274053 4.886908 14 C 6.019905 6.228838 6.942420 4.884688 5.067485 15 H 6.228838 6.612660 7.049932 4.989552 4.933604 16 H 6.942420 7.049932 7.906805 5.855583 6.104374 6 7 8 9 10 6 C 0.000000 7 H 1.099715 0.000000 8 H 1.097970 1.762648 0.000000 9 C 1.548159 2.160909 2.177930 0.000000 10 H 2.177930 2.514775 3.082375 1.097970 0.000000 11 H 2.160909 3.059576 2.514775 1.099715 1.762648 12 C 2.540584 2.758282 2.772206 1.504197 2.141067 13 H 2.873864 3.174487 2.666064 2.209126 3.095732 14 C 3.599864 3.519591 3.982735 2.521707 2.647257 15 H 3.908452 3.739204 4.534567 2.790347 2.460053 16 H 4.485865 4.336034 4.699583 3.512007 3.731384 11 12 13 14 15 11 H 0.000000 12 C 2.142698 0.000000 13 H 2.558138 1.091869 0.000000 14 C 3.226858 1.333503 2.093123 0.000000 15 H 3.544361 2.118202 3.076381 1.088507 0.000000 16 H 4.139819 2.118892 2.436459 1.086841 1.849563 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998477 -0.225310 0.134866 2 1 0 3.032159 -1.313135 0.116217 3 1 0 3.923683 0.283757 0.391903 4 6 0 1.881236 0.445298 -0.148486 5 1 0 1.896384 1.536547 -0.114961 6 6 0 0.559542 -0.178555 -0.504212 7 1 0 0.244296 0.161028 -1.501546 8 1 0 0.668156 -1.269552 -0.563084 9 6 0 -0.559542 0.178555 0.504212 10 1 0 -0.668156 1.269552 0.563084 11 1 0 -0.244296 -0.161028 1.501546 12 6 0 -1.881236 -0.445298 0.148486 13 1 0 -1.896384 -1.536547 0.114961 14 6 0 -2.998477 0.225310 -0.134866 15 1 0 -3.032159 1.313135 -0.116217 16 1 0 -3.923683 -0.283757 -0.391903 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2792144 1.3346629 1.3142541 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4826891817 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= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\anti2_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000007 0.000053 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -234.611710616 A.U. after 7 cycles NFock= 7 Conv=0.76D-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 -0.000013330 0.000014676 0.000009014 2 1 0.000002719 -0.000004281 -0.000004931 3 1 0.000008249 -0.000006030 -0.000004549 4 6 0.000017514 -0.000006307 0.000029407 5 1 -0.000007877 0.000003125 -0.000010283 6 6 -0.000011042 -0.000012519 -0.000034080 7 1 -0.000007028 -0.000000204 0.000002596 8 1 0.000001987 0.000005088 0.000006153 9 6 0.000011042 0.000012519 0.000034080 10 1 -0.000001987 -0.000005088 -0.000006153 11 1 0.000007028 0.000000204 -0.000002596 12 6 -0.000017514 0.000006307 -0.000029407 13 1 0.000007877 -0.000003125 0.000010283 14 6 0.000013330 -0.000014676 -0.000009014 15 1 -0.000002719 0.000004281 0.000004931 16 1 -0.000008249 0.000006030 0.000004549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034080 RMS 0.000012251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015048 RMS 0.000006123 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= -8.14D-07 DEPred=-7.23D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.91D-02 DXMaxT set to 3.37D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00235 0.00649 0.01705 0.01765 Eigenvalues --- 0.03140 0.03198 0.03198 0.03340 0.04029 Eigenvalues --- 0.04032 0.04838 0.05392 0.09213 0.09336 Eigenvalues --- 0.12841 0.12928 0.14634 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16096 0.21580 0.21944 Eigenvalues --- 0.22000 0.22051 0.27200 0.30217 0.31469 Eigenvalues --- 0.35056 0.35338 0.35418 0.35427 0.36367 Eigenvalues --- 0.36425 0.36647 0.36709 0.36808 0.37862 Eigenvalues --- 0.62894 0.68103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.93911650D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.89721 0.20389 -0.13220 0.02712 0.00397 Iteration 1 RMS(Cart)= 0.00007969 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 1.39D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R2 2.05383 0.00000 0.00002 0.00000 0.00001 2.05384 R3 2.51995 0.00000 0.00003 -0.00004 -0.00001 2.51995 R4 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R5 2.84252 0.00001 0.00004 0.00002 0.00006 2.84258 R6 2.07816 0.00000 -0.00002 0.00001 -0.00001 2.07815 R7 2.07486 -0.00001 -0.00001 -0.00001 -0.00002 2.07484 R8 2.92560 0.00000 0.00003 0.00000 0.00003 2.92563 R9 2.07486 -0.00001 -0.00001 -0.00001 -0.00002 2.07484 R10 2.07816 0.00000 -0.00002 0.00001 -0.00001 2.07815 R11 2.84252 0.00001 0.00004 0.00002 0.00006 2.84258 R12 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R13 2.51995 0.00000 0.00003 -0.00004 -0.00001 2.51995 R14 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R15 2.05383 0.00000 0.00002 0.00000 0.00001 2.05384 A1 2.03287 -0.00001 -0.00003 -0.00002 -0.00005 2.03282 A2 2.12335 0.00000 0.00004 -0.00006 -0.00003 2.12332 A3 2.12695 0.00001 -0.00001 0.00009 0.00008 2.12703 A4 2.07654 0.00001 0.00007 0.00002 0.00009 2.07663 A5 2.18689 0.00000 -0.00003 0.00002 -0.00001 2.18688 A6 2.01968 -0.00001 -0.00004 -0.00003 -0.00008 2.01960 A7 1.91589 0.00001 0.00001 0.00007 0.00008 1.91597 A8 1.91545 0.00000 0.00001 -0.00003 -0.00003 1.91542 A9 1.96648 -0.00002 -0.00010 0.00000 -0.00009 1.96638 A10 1.86143 0.00000 0.00008 0.00000 0.00008 1.86151 A11 1.88840 0.00000 0.00001 -0.00002 -0.00002 1.88838 A12 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91306 A13 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91306 A14 1.88840 0.00000 0.00001 -0.00002 -0.00002 1.88838 A15 1.96648 -0.00002 -0.00010 0.00000 -0.00009 1.96638 A16 1.86143 0.00000 0.00008 0.00000 0.00008 1.86151 A17 1.91545 0.00000 0.00001 -0.00003 -0.00003 1.91542 A18 1.91589 0.00001 0.00001 0.00007 0.00008 1.91597 A19 2.01968 -0.00001 -0.00004 -0.00003 -0.00008 2.01960 A20 2.18689 0.00000 -0.00003 0.00002 -0.00001 2.18688 A21 2.07654 0.00001 0.00007 0.00002 0.00009 2.07663 A22 2.12335 0.00000 0.00004 -0.00006 -0.00003 2.12332 A23 2.12695 0.00001 -0.00001 0.00009 0.00008 2.12703 A24 2.03287 -0.00001 -0.00003 -0.00002 -0.00005 2.03282 D1 3.13992 0.00001 0.00015 0.00010 0.00025 3.14017 D2 0.01225 0.00000 -0.00001 0.00005 0.00004 0.01229 D3 -0.00661 0.00000 -0.00001 0.00001 0.00000 -0.00661 D4 -3.13428 -0.00001 -0.00017 -0.00004 -0.00021 -3.13449 D5 -2.10749 0.00000 -0.00016 0.00007 -0.00009 -2.10758 D6 -0.06703 0.00001 -0.00005 0.00009 0.00004 -0.06699 D7 2.06995 0.00000 -0.00011 0.00004 -0.00007 2.06988 D8 1.04762 -0.00001 -0.00031 0.00002 -0.00030 1.04733 D9 3.08808 0.00000 -0.00021 0.00004 -0.00016 3.08792 D10 -1.05812 0.00000 -0.00027 0.00000 -0.00027 -1.05839 D11 1.00328 0.00001 0.00006 0.00005 0.00011 1.00339 D12 -1.02016 0.00000 -0.00004 0.00008 0.00003 -1.02013 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11815 0.00000 0.00010 -0.00002 0.00008 -1.11807 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02016 0.00000 0.00004 -0.00008 -0.00003 1.02013 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11815 0.00000 -0.00010 0.00002 -0.00008 1.11807 D19 -1.00328 -0.00001 -0.00006 -0.00005 -0.00011 -1.00339 D20 1.05812 0.00000 0.00027 0.00000 0.00027 1.05839 D21 -2.06995 0.00000 0.00011 -0.00004 0.00007 -2.06988 D22 -3.08808 0.00000 0.00021 -0.00004 0.00016 -3.08792 D23 0.06703 -0.00001 0.00005 -0.00009 -0.00004 0.06699 D24 -1.04762 0.00001 0.00031 -0.00002 0.00030 -1.04733 D25 2.10749 0.00000 0.00016 -0.00007 0.00009 2.10758 D26 -0.01225 0.00000 0.00001 -0.00005 -0.00004 -0.01229 D27 3.13428 0.00001 0.00017 0.00004 0.00021 3.13449 D28 -3.13992 -0.00001 -0.00015 -0.00010 -0.00025 -3.14017 D29 0.00661 0.00000 0.00001 -0.00001 0.00000 0.00661 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000224 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-1.489004D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5042 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0997 -DE/DX = 0.0 ! ! R7 R(6,8) 1.098 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5482 -DE/DX = 0.0 ! ! R9 R(9,10) 1.098 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0997 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4751 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.659 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8654 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.977 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2996 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.719 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7725 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.747 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.6709 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6521 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.1971 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.6111 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.6111 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.1971 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6709 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6521 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.747 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7725 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.719 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2996 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.977 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.659 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8654 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4751 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.904 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.7016 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.3789 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.5812 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -120.7501 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -3.8404 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 118.5995 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 60.0245 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 176.9341 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -60.626 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 57.4837 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.4511 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -64.0652 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 180.0 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.4511 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 180.0 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 64.0652 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -57.4837 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 60.626 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -118.5995 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -176.9341 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 3.8404 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -60.0245 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 120.7501 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.7016 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.5812 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.904 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.3789 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998477 -0.225310 0.134866 2 1 0 3.032159 -1.313135 0.116217 3 1 0 3.923683 0.283757 0.391903 4 6 0 1.881236 0.445298 -0.148486 5 1 0 1.896384 1.536547 -0.114961 6 6 0 0.559542 -0.178555 -0.504212 7 1 0 0.244296 0.161028 -1.501546 8 1 0 0.668156 -1.269552 -0.563084 9 6 0 -0.559542 0.178555 0.504212 10 1 0 -0.668156 1.269552 0.563084 11 1 0 -0.244296 -0.161028 1.501546 12 6 0 -1.881236 -0.445298 0.148486 13 1 0 -1.896384 -1.536547 0.114961 14 6 0 -2.998477 0.225310 -0.134866 15 1 0 -3.032159 1.313135 -0.116217 16 1 0 -3.923683 -0.283757 -0.391903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088507 0.000000 3 H 1.086841 1.849563 0.000000 4 C 1.333503 2.118202 2.118892 0.000000 5 H 2.093123 3.076381 2.436459 1.091869 0.000000 6 C 2.521707 2.790347 3.512007 1.504197 2.209126 7 H 3.226858 3.544361 4.139819 2.142698 2.558138 8 H 2.647257 2.460053 3.731384 2.141067 3.095732 9 C 3.599864 3.908452 4.485865 2.540584 2.873864 10 H 3.982735 4.534567 4.699583 2.772206 2.666064 11 H 3.519591 3.739204 4.336034 2.758282 3.174487 12 C 4.884688 4.989552 5.855583 3.877828 4.274053 13 H 5.067485 4.933604 6.104374 4.274053 4.886908 14 C 6.019905 6.228838 6.942420 4.884688 5.067485 15 H 6.228838 6.612660 7.049932 4.989552 4.933604 16 H 6.942420 7.049932 7.906805 5.855583 6.104374 6 7 8 9 10 6 C 0.000000 7 H 1.099715 0.000000 8 H 1.097970 1.762648 0.000000 9 C 1.548159 2.160909 2.177930 0.000000 10 H 2.177930 2.514775 3.082375 1.097970 0.000000 11 H 2.160909 3.059576 2.514775 1.099715 1.762648 12 C 2.540584 2.758282 2.772206 1.504197 2.141067 13 H 2.873864 3.174487 2.666064 2.209126 3.095732 14 C 3.599864 3.519591 3.982735 2.521707 2.647257 15 H 3.908452 3.739204 4.534567 2.790347 2.460053 16 H 4.485865 4.336034 4.699583 3.512007 3.731384 11 12 13 14 15 11 H 0.000000 12 C 2.142698 0.000000 13 H 2.558138 1.091869 0.000000 14 C 3.226858 1.333503 2.093123 0.000000 15 H 3.544361 2.118202 3.076381 1.088507 0.000000 16 H 4.139819 2.118892 2.436459 1.086841 1.849563 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998477 -0.225310 0.134866 2 1 0 3.032159 -1.313135 0.116217 3 1 0 3.923683 0.283757 0.391903 4 6 0 1.881236 0.445298 -0.148486 5 1 0 1.896384 1.536547 -0.114961 6 6 0 0.559542 -0.178555 -0.504212 7 1 0 0.244296 0.161028 -1.501546 8 1 0 0.668156 -1.269552 -0.563084 9 6 0 -0.559542 0.178555 0.504212 10 1 0 -0.668156 1.269552 0.563084 11 1 0 -0.244296 -0.161028 1.501546 12 6 0 -1.881236 -0.445298 0.148486 13 1 0 -1.896384 -1.536547 0.114961 14 6 0 -2.998477 0.225310 -0.134866 15 1 0 -3.032159 1.313135 -0.116217 16 1 0 -3.923683 -0.283757 -0.391903 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2792144 1.3346629 1.3142541 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18736 -10.18722 -10.18699 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80863 -0.76793 -0.70914 -0.63052 Alpha occ. eigenvalues -- -0.55581 -0.54728 -0.47484 -0.45811 -0.43916 Alpha occ. eigenvalues -- -0.40101 -0.39954 -0.38021 -0.35060 -0.33828 Alpha occ. eigenvalues -- -0.32900 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01995 0.02740 0.10997 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14704 0.15082 0.15794 0.18784 0.18829 Alpha virt. eigenvalues -- 0.19135 0.20592 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37522 0.37742 0.48795 0.51647 0.53034 Alpha virt. eigenvalues -- 0.53181 0.54843 0.58047 0.60562 0.60758 Alpha virt. eigenvalues -- 0.65084 0.66977 0.67847 0.68782 0.70382 Alpha virt. eigenvalues -- 0.74653 0.76285 0.79370 0.83500 0.84898 Alpha virt. eigenvalues -- 0.86695 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95925 0.96569 0.99383 1.10447 Alpha virt. eigenvalues -- 1.17503 1.18906 1.30461 1.30959 1.33673 Alpha virt. eigenvalues -- 1.37829 1.47354 1.48768 1.60926 1.62171 Alpha virt. eigenvalues -- 1.67719 1.71128 1.75443 1.85541 1.90204 Alpha virt. eigenvalues -- 1.91170 1.94113 1.98928 1.99922 2.01708 Alpha virt. eigenvalues -- 2.08912 2.13624 2.20153 2.23353 2.25379 Alpha virt. eigenvalues -- 2.34889 2.35734 2.41829 2.46361 2.51940 Alpha virt. eigenvalues -- 2.59872 2.61715 2.78462 2.78807 2.85135 Alpha virt. eigenvalues -- 2.93634 4.10562 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39384 4.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007053 0.368719 0.365374 0.685003 -0.047491 -0.032351 2 H 0.368719 0.574893 -0.043779 -0.035267 0.006120 -0.012404 3 H 0.365374 -0.043779 0.568448 -0.024692 -0.008205 0.004904 4 C 0.685003 -0.035267 -0.024692 4.770339 0.367101 0.388351 5 H -0.047491 0.006120 -0.008205 0.367101 0.610171 -0.056905 6 C -0.032351 -0.012404 0.004904 0.388351 -0.056905 5.054553 7 H 0.000816 0.000154 -0.000207 -0.032401 -0.001955 0.363115 8 H -0.006769 0.007085 0.000054 -0.037931 0.005400 0.367800 9 C -0.001591 0.000191 -0.000103 -0.041024 -0.002108 0.351914 10 H 0.000083 0.000020 0.000005 -0.002063 0.004043 -0.038444 11 H 0.001649 0.000066 -0.000051 0.000499 -0.000168 -0.043985 12 C -0.000045 -0.000008 0.000002 0.003959 0.000030 -0.041024 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002108 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001591 15 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 7 8 9 10 11 12 1 C 0.000816 -0.006769 -0.001591 0.000083 0.001649 -0.000045 2 H 0.000154 0.007085 0.000191 0.000020 0.000066 -0.000008 3 H -0.000207 0.000054 -0.000103 0.000005 -0.000051 0.000002 4 C -0.032401 -0.037931 -0.041024 -0.002063 0.000499 0.003959 5 H -0.001955 0.005400 -0.002108 0.004043 -0.000168 0.000030 6 C 0.363115 0.367800 0.351914 -0.038444 -0.043985 -0.041024 7 H 0.596246 -0.035500 -0.043985 -0.004588 0.006297 0.000499 8 H -0.035500 0.597679 -0.038444 0.005349 -0.004588 -0.002063 9 C -0.043985 -0.038444 5.054553 0.367800 0.363115 0.388351 10 H -0.004588 0.005349 0.367800 0.597679 -0.035500 -0.037931 11 H 0.006297 -0.004588 0.363115 -0.035500 0.596246 -0.032401 12 C 0.000499 -0.002063 0.388351 -0.037931 -0.032401 4.770339 13 H -0.000168 0.004043 -0.056905 0.005400 -0.001955 0.367101 14 C 0.001649 0.000083 -0.032351 -0.006769 0.000816 0.685003 15 H 0.000066 0.000020 -0.012404 0.007085 0.000154 -0.035267 16 H -0.000051 0.000005 0.004904 0.000054 -0.000207 -0.024692 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 -0.000008 0.000002 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002108 -0.001591 0.000191 -0.000103 7 H -0.000168 0.001649 0.000066 -0.000051 8 H 0.004043 0.000083 0.000020 0.000005 9 C -0.056905 -0.032351 -0.012404 0.004904 10 H 0.005400 -0.006769 0.007085 0.000054 11 H -0.001955 0.000816 0.000154 -0.000207 12 C 0.367101 0.685003 -0.035267 -0.024692 13 H 0.610171 -0.047491 0.006120 -0.008205 14 C -0.047491 5.007053 0.368719 0.365374 15 H 0.006120 0.368719 0.574893 -0.043779 16 H -0.008205 0.365374 -0.043779 0.568448 Mulliken charges: 1 1 C -0.340448 2 H 0.134210 3 H 0.138250 4 C -0.041852 5 H 0.123961 6 C -0.301914 7 H 0.150014 8 H 0.137778 9 C -0.301914 10 H 0.137778 11 H 0.150014 12 C -0.041852 13 H 0.123961 14 C -0.340448 15 H 0.134210 16 H 0.138250 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067987 4 C 0.082109 6 C -0.014122 9 C -0.014122 12 C 0.082109 14 C -0.067987 Electronic spatial extent (au): = 926.3302 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3815 YY= -35.7641 ZZ= -40.5726 XY= 0.0845 XZ= 1.1489 YZ= -0.0985 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1422 YY= 2.4753 ZZ= -2.3332 XY= 0.0845 XZ= 1.1489 YZ= -0.0985 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.4860 YYYY= -100.1635 ZZZZ= -84.1756 XXXY= 8.1938 XXXZ= 27.8973 YYYX= 0.5462 YYYZ= -0.9709 ZZZX= -0.2427 ZZZY= -2.0719 XXYY= -187.2968 XXZZ= -215.8100 YYZZ= -33.3334 XXYZ= 1.7566 YYXZ= 0.3379 ZZXY= 0.9008 N-N= 2.114826891817D+02 E-N=-9.649319200947D+02 KE= 2.322230530987D+02 Symmetry AG KE= 1.176806071116D+02 Symmetry AU KE= 1.145424459870D+02 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RB3LYP|6-31G(d)|C6H10|AM5713|25-Ja n-2016|0||# opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafi ne||Anti 2 6-31G*||0,1|C,2.998476551,-0.225309786,0.1348655669|H,3.032 1588727,-1.3131354986,0.1162173107|H,3.9236827458,0.283757458,0.391902 5939|C,1.8812360365,0.4452983076,-0.1484855112|H,1.8963841975,1.536547 4785,-0.1149610114|C,0.5595424105,-0.1785546329,-0.5042116873|H,0.2442 957716,0.161027666,-1.5015461955|H,0.6681559924,-1.2695524397,-0.56308 39837|C,-0.5595424105,0.1785546329,0.5042116873|H,-0.6681559924,1.2695 524397,0.5630839837|H,-0.2442957716,-0.161027666,1.5015461955|C,-1.881 2360365,-0.4452983076,0.1484855112|H,-1.8963841975,-1.5365474785,0.114 9610114|C,-2.998476551,0.225309786,-0.1348655669|H,-3.0321588727,1.313 1354986,-0.1162173107|H,-3.9236827458,-0.283757458,-0.3919025939||Vers ion=EM64W-G09RevD.01|State=1-AG|HF=-234.6117106|RMSD=7.637e-009|RMSF=1 .225e-005|Dipole=0.,0.,0.|Quadrupole=-0.1056885,1.840347,-1.7346585,0. 0627966,0.8542067,-0.0732572|PG=CI [X(C6H10)]||@ IT IS BETTER TO THINK YOU ARE HALF DRY THAN TO KNOW YOU ARE ALL WET. -- SNOOPY Job cpu time: 0 days 0 hours 1 minutes 24.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 25 10:03:53 2016.