Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6000. 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 12-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_anti631G Default route: MaxDisk=10GB -------------------------------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine -------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.54405 0.17038 -0.52725 H -0.64956 1.24746 -0.60135 H -0.21035 -0.19605 -1.49303 C 0.54403 -0.17019 0.52718 H 0.21026 0.19626 1.49299 H 0.64954 -1.24726 0.60125 C -1.87021 -0.45403 -0.16925 H -1.89007 -1.53077 -0.16604 C -2.95644 0.2187 0.14668 H -3.87307 -0.27515 0.40752 H -2.97547 1.29316 0.15418 C 1.87029 0.454 0.1693 H 1.89029 1.53074 0.16643 C 2.95642 -0.21884 -0.14658 H 3.87308 0.27488 -0.40756 H 2.97508 -1.2933 -0.15491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0848 estimate D2E/DX2 ! ! R2 R(1,3) 1.0855 estimate D2E/DX2 ! ! R3 R(1,4) 1.553 estimate D2E/DX2 ! ! R4 R(1,7) 1.5089 estimate D2E/DX2 ! ! R5 R(4,5) 1.0856 estimate D2E/DX2 ! ! R6 R(4,6) 1.0848 estimate D2E/DX2 ! ! R7 R(4,12) 1.5089 estimate D2E/DX2 ! ! R8 R(7,8) 1.0769 estimate D2E/DX2 ! ! R9 R(7,9) 1.3162 estimate D2E/DX2 ! ! R10 R(9,10) 1.0734 estimate D2E/DX2 ! ! R11 R(9,11) 1.0747 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0734 estimate D2E/DX2 ! ! R15 R(14,16) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.7152 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4072 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.9745 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.3409 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.9732 estimate D2E/DX2 ! ! A6 A(4,1,7) 111.3432 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.3381 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.406 estimate D2E/DX2 ! ! A9 A(1,4,12) 111.3514 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.7176 estimate D2E/DX2 ! ! A11 A(5,4,12) 109.9759 estimate D2E/DX2 ! ! A12 A(6,4,12) 109.9652 estimate D2E/DX2 ! ! A13 A(1,7,8) 115.5097 estimate D2E/DX2 ! ! A14 A(1,7,9) 124.8059 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.6764 estimate D2E/DX2 ! ! A16 A(7,9,10) 121.867 estimate D2E/DX2 ! ! A17 A(7,9,11) 121.825 estimate D2E/DX2 ! ! A18 A(10,9,11) 116.3076 estimate D2E/DX2 ! ! A19 A(4,12,13) 115.5037 estimate D2E/DX2 ! ! A20 A(4,12,14) 124.8076 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6809 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8682 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8247 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3069 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 62.8282 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -179.9987 estimate D2E/DX2 ! ! D3 D(2,1,4,12) -58.2359 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -179.9992 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -62.826 estimate D2E/DX2 ! ! D6 D(3,1,4,12) 58.9368 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -58.9418 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 58.2313 estimate D2E/DX2 ! ! D9 D(7,1,4,12) 179.9941 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 174.3026 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -6.7376 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 55.8403 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -125.1999 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -64.2574 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 114.7025 estimate D2E/DX2 ! ! D16 D(1,4,12,13) 64.2786 estimate D2E/DX2 ! ! D17 D(1,4,12,14) -114.6987 estimate D2E/DX2 ! ! D18 D(5,4,12,13) -55.8227 estimate D2E/DX2 ! ! D19 D(5,4,12,14) 125.2 estimate D2E/DX2 ! ! D20 D(6,4,12,13) -174.2838 estimate D2E/DX2 ! ! D21 D(6,4,12,14) 6.7389 estimate D2E/DX2 ! ! D22 D(1,7,9,10) -179.1169 estimate D2E/DX2 ! ! D23 D(1,7,9,11) 1.113 estimate D2E/DX2 ! ! D24 D(8,7,9,10) -0.1973 estimate D2E/DX2 ! ! D25 D(8,7,9,11) -179.9675 estimate D2E/DX2 ! ! D26 D(4,12,14,15) 179.1024 estimate D2E/DX2 ! ! D27 D(4,12,14,16) -1.0607 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.1648 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -179.9983 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544046 0.170376 -0.527246 2 1 0 -0.649559 1.247458 -0.601352 3 1 0 -0.210347 -0.196050 -1.493027 4 6 0 0.544028 -0.170192 0.527181 5 1 0 0.210263 0.196256 1.492986 6 1 0 0.649539 -1.247257 0.601252 7 6 0 -1.870208 -0.454027 -0.169253 8 1 0 -1.890074 -1.530772 -0.166043 9 6 0 -2.956438 0.218699 0.146683 10 1 0 -3.873067 -0.275152 0.407518 11 1 0 -2.975470 1.293165 0.154184 12 6 0 1.870288 0.453995 0.169297 13 1 0 1.890294 1.530739 0.166426 14 6 0 2.956421 -0.218845 -0.146576 15 1 0 3.873079 0.274878 -0.407559 16 1 0 2.975076 -1.293305 -0.154905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084772 0.000000 3 H 1.085521 1.752629 0.000000 4 C 1.552967 2.169785 2.156615 0.000000 5 H 2.156615 2.496111 3.040903 1.085570 0.000000 6 H 2.169755 3.059005 2.496086 1.084752 1.752678 7 C 1.508888 2.138164 2.138707 2.528660 2.741216 8 H 2.199127 3.073586 2.522667 2.873428 3.185344 9 C 2.505225 2.634311 3.225164 3.542496 3.441080 10 H 3.486353 3.705018 4.127207 4.419961 4.251359 11 H 2.763480 2.445973 3.546402 3.829805 3.625534 12 C 2.528759 2.751929 2.741337 1.508859 2.138753 13 H 2.873635 2.668442 3.185637 2.199032 2.522520 14 C 3.542552 3.919178 3.441202 2.505186 3.225190 15 H 4.419982 4.630089 4.251398 3.486317 4.127284 16 H 3.829519 4.448906 3.625115 2.763443 3.546622 6 7 8 9 10 6 H 0.000000 7 C 2.751730 0.000000 8 H 2.668100 1.076933 0.000000 9 C 3.919022 1.316158 2.072578 0.000000 10 H 4.629955 2.091913 2.416157 1.073374 0.000000 11 H 4.449079 2.092580 3.042244 1.074660 1.824685 12 C 2.138006 3.863992 4.265217 4.832511 5.794353 13 H 3.073403 4.265367 4.875917 5.021220 6.044476 14 C 2.634119 4.832409 5.020961 5.936274 6.852160 15 H 3.704835 5.794260 6.044223 6.852201 7.808307 16 H 2.445816 4.917456 4.870954 6.128619 6.946223 11 12 13 14 15 11 H 0.000000 12 C 4.917907 0.000000 13 H 4.871576 1.076933 0.000000 14 C 6.128944 1.316121 2.072592 0.000000 15 H 6.946588 2.091893 2.416213 1.073376 0.000000 16 H 6.495718 2.092539 3.042241 1.074654 1.824676 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544046 -0.170376 0.527246 2 1 0 -0.649559 -1.247458 0.601352 3 1 0 -0.210347 0.196050 1.493027 4 6 0 0.544028 0.170192 -0.527181 5 1 0 0.210263 -0.196256 -1.492986 6 1 0 0.649539 1.247257 -0.601252 7 6 0 -1.870208 0.454027 0.169253 8 1 0 -1.890074 1.530772 0.166043 9 6 0 -2.956438 -0.218699 -0.146683 10 1 0 -3.873067 0.275152 -0.407518 11 1 0 -2.975470 -1.293165 -0.154184 12 6 0 1.870288 -0.453995 -0.169297 13 1 0 1.890294 -1.530739 -0.166426 14 6 0 2.956421 0.218845 0.146576 15 1 0 3.873079 -0.274878 0.407559 16 1 0 2.975076 1.293305 0.154905 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9074278 1.3637778 1.3465385 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0925755689 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.44D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.609554500 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18343 -10.18325 -10.18231 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81016 -0.77126 -0.71178 -0.63159 Alpha occ. eigenvalues -- -0.55833 -0.54967 -0.47881 -0.46004 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40159 -0.38035 -0.35149 -0.34131 Alpha occ. eigenvalues -- -0.32615 -0.26174 -0.24779 Alpha virt. eigenvalues -- 0.02333 0.03336 0.11079 0.11817 0.13258 Alpha virt. eigenvalues -- 0.15106 0.15610 0.16312 0.19168 0.19232 Alpha virt. eigenvalues -- 0.19684 0.20900 0.24095 0.29672 0.31579 Alpha virt. eigenvalues -- 0.37758 0.38181 0.48661 0.50993 0.53038 Alpha virt. eigenvalues -- 0.53214 0.54912 0.58118 0.60416 0.60607 Alpha virt. eigenvalues -- 0.65291 0.67155 0.68470 0.69642 0.70104 Alpha virt. eigenvalues -- 0.75214 0.76892 0.79560 0.84320 0.85744 Alpha virt. eigenvalues -- 0.87449 0.88792 0.90954 0.91332 0.94482 Alpha virt. eigenvalues -- 0.94559 0.96768 0.97902 1.00198 1.11371 Alpha virt. eigenvalues -- 1.18438 1.19743 1.31234 1.32488 1.34801 Alpha virt. eigenvalues -- 1.37442 1.47135 1.49153 1.60037 1.61922 Alpha virt. eigenvalues -- 1.68261 1.71868 1.75972 1.84559 1.91065 Alpha virt. eigenvalues -- 1.92665 1.95276 2.00602 2.00715 2.02947 Alpha virt. eigenvalues -- 2.10832 2.14550 2.21390 2.25217 2.26408 Alpha virt. eigenvalues -- 2.37025 2.38055 2.43407 2.47888 2.51603 Alpha virt. eigenvalues -- 2.61155 2.64054 2.79184 2.80636 2.87304 Alpha virt. eigenvalues -- 2.94872 4.11923 4.14379 4.19007 4.33361 Alpha virt. eigenvalues -- 4.40022 4.51778 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051663 0.369322 0.364675 0.355087 -0.043132 -0.038297 2 H 0.369322 0.594836 -0.035779 -0.038296 -0.004711 0.005534 3 H 0.364675 -0.035779 0.592118 -0.043127 0.006383 -0.004712 4 C 0.355087 -0.038296 -0.043127 5.051676 0.364677 0.369325 5 H -0.043132 -0.004711 0.006383 0.364677 0.592116 -0.035775 6 H -0.038297 0.005534 -0.004712 0.369325 -0.035775 0.594846 7 C 0.389222 -0.037327 -0.031333 -0.043163 0.000366 -0.002161 8 H -0.057386 0.005548 -0.002373 -0.001892 -0.000183 0.003954 9 C -0.032580 -0.007217 0.001483 -0.002426 0.002027 0.000078 10 H 0.005340 0.000047 -0.000224 -0.000113 -0.000066 0.000005 11 H -0.013612 0.007239 0.000174 0.000233 0.000100 0.000025 12 C -0.043155 -0.002159 0.000366 0.389228 -0.031328 -0.037346 13 H -0.001889 0.003952 -0.000183 -0.057393 -0.002378 0.005550 14 C -0.002429 0.000078 0.002027 -0.032578 0.001485 -0.007220 15 H -0.000113 0.000005 -0.000066 0.005340 -0.000224 0.000047 16 H 0.000233 0.000025 0.000100 -0.013615 0.000174 0.007242 7 8 9 10 11 12 1 C 0.389222 -0.057386 -0.032580 0.005340 -0.013612 -0.043155 2 H -0.037327 0.005548 -0.007217 0.000047 0.007239 -0.002159 3 H -0.031333 -0.002373 0.001483 -0.000224 0.000174 0.000366 4 C -0.043163 -0.001892 -0.002426 -0.000113 0.000233 0.389228 5 H 0.000366 -0.000183 0.002027 -0.000066 0.000100 -0.031328 6 H -0.002161 0.003954 0.000078 0.000005 0.000025 -0.037346 7 C 4.758292 0.368941 0.696085 -0.024940 -0.035486 0.004242 8 H 0.368941 0.610584 -0.049095 -0.008985 0.006651 0.000008 9 C 0.696085 -0.049095 4.993794 0.366698 0.370520 -0.000024 10 H -0.024940 -0.008985 0.366698 0.570553 -0.045749 0.000002 11 H -0.035486 0.006651 0.370520 -0.045749 0.575945 -0.000013 12 C 0.004242 0.000008 -0.000024 0.000002 -0.000013 4.758243 13 H 0.000007 0.000006 0.000001 0.000000 0.000000 0.368940 14 C -0.000024 0.000001 -0.000002 0.000000 0.000000 0.696105 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024937 16 H -0.000013 0.000000 0.000000 0.000000 0.000000 -0.035486 13 14 15 16 1 C -0.001889 -0.002429 -0.000113 0.000233 2 H 0.003952 0.000078 0.000005 0.000025 3 H -0.000183 0.002027 -0.000066 0.000100 4 C -0.057393 -0.032578 0.005340 -0.013615 5 H -0.002378 0.001485 -0.000224 0.000174 6 H 0.005550 -0.007220 0.000047 0.007242 7 C 0.000007 -0.000024 0.000002 -0.000013 8 H 0.000006 0.000001 0.000000 0.000000 9 C 0.000001 -0.000002 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.368940 0.696105 -0.024937 -0.035486 13 H 0.610599 -0.049096 -0.008986 0.006652 14 C -0.049096 4.993785 0.366699 0.370514 15 H -0.008986 0.366699 0.570550 -0.045750 16 H 0.006652 0.370514 -0.045750 0.575953 Mulliken charges: 1 1 C -0.302949 2 H 0.138902 3 H 0.150471 4 C -0.302963 5 H 0.150469 6 H 0.138902 7 C -0.042710 8 H 0.124223 9 C -0.339340 10 H 0.137432 11 H 0.133973 12 C -0.042686 13 H 0.124218 14 C -0.339346 15 H 0.137433 16 H 0.133970 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013576 4 C -0.013591 7 C 0.081513 9 C -0.067936 12 C 0.081532 14 C -0.067943 Electronic spatial extent (au): = 908.2366 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.0006 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4336 YY= -35.6272 ZZ= -40.3326 XY= -0.1200 XZ= 1.2055 YZ= 0.2637 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3025 YY= 2.5039 ZZ= -2.2015 XY= -0.1200 XZ= 1.2055 YZ= 0.2637 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0040 YYY= 0.0001 ZZZ= 0.0011 XYY= -0.0007 XXY= -0.0012 XXZ= 0.0057 XZZ= 0.0010 YZZ= -0.0001 YYZ= 0.0009 XYZ= 0.0033 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1015.0190 YYYY= -98.7791 ZZZZ= -86.3135 XXXY= -6.3091 XXXZ= 27.8001 YYYX= 0.9410 YYYZ= 0.2390 ZZZX= -0.1027 ZZZY= 1.1434 XXYY= -182.6453 XXZZ= -209.6783 YYZZ= -33.1647 XXYZ= -1.1479 YYXZ= 0.2592 ZZXY= -0.1615 N-N= 2.130925755689D+02 E-N=-9.683855972105D+02 KE= 2.325011536125D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003547513 -0.008535246 0.012534680 2 1 -0.000994515 0.008100591 -0.001378401 3 1 0.002827648 -0.002105212 -0.007776043 4 6 0.003536868 0.008532006 -0.012515019 5 1 -0.002811061 0.002092426 0.007747752 6 1 0.000981205 -0.008116723 0.001385546 7 6 0.018992727 0.001621958 -0.007139602 8 1 -0.000407892 -0.010235827 0.000309266 9 6 -0.010354728 0.004726577 0.002907991 10 1 -0.008656592 -0.004426513 0.002546586 11 1 -0.000132773 0.010003517 -0.000006345 12 6 -0.019029168 -0.001567099 0.007174537 13 1 0.000422967 0.010238065 -0.000308860 14 6 0.010374332 -0.004744734 -0.002982681 15 1 0.008659995 0.004425163 -0.002529306 16 1 0.000138502 -0.010008949 0.000029898 ------------------------------------------------------------------- Cartesian Forces: Max 0.019029168 RMS 0.007197776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022418383 RMS 0.005332164 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 0.00648 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04206 Eigenvalues --- 0.04206 0.05449 0.05449 0.09091 0.09092 Eigenvalues --- 0.12675 0.12676 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27400 0.31462 0.31465 Eigenvalues --- 0.35330 0.35335 0.35424 0.35426 0.36367 Eigenvalues --- 0.36367 0.36647 0.36648 0.36807 0.36807 Eigenvalues --- 0.62898 0.62908 RFO step: Lambda=-4.26564156D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02367196 RMS(Int)= 0.00008790 Iteration 2 RMS(Cart)= 0.00009088 RMS(Int)= 0.00001722 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04992 0.00823 0.00000 0.02297 0.02297 2.07289 R2 2.05134 0.00850 0.00000 0.02376 0.02376 2.07510 R3 2.93468 0.00005 0.00000 0.00018 0.00018 2.93486 R4 2.85139 -0.00054 0.00000 -0.00168 -0.00168 2.84971 R5 2.05143 0.00846 0.00000 0.02367 0.02367 2.07510 R6 2.04988 0.00825 0.00000 0.02301 0.02301 2.07289 R7 2.85133 -0.00052 0.00000 -0.00162 -0.00162 2.84971 R8 2.03511 0.01024 0.00000 0.02784 0.02784 2.06295 R9 2.48718 0.02237 0.00000 0.03533 0.03533 2.52251 R10 2.02838 0.01005 0.00000 0.02699 0.02699 2.05537 R11 2.03081 0.01000 0.00000 0.02698 0.02698 2.05780 R12 2.03511 0.01025 0.00000 0.02784 0.02784 2.06295 R13 2.48711 0.02242 0.00000 0.03540 0.03540 2.52250 R14 2.02839 0.01005 0.00000 0.02698 0.02698 2.05537 R15 2.03080 0.01001 0.00000 0.02700 0.02700 2.05780 A1 1.87999 -0.00007 0.00000 -0.00968 -0.00969 1.87029 A2 1.90952 -0.00024 0.00000 0.00235 0.00233 1.91184 A3 1.91942 -0.00120 0.00000 -0.00436 -0.00443 1.91499 A4 1.89090 -0.00106 0.00000 -0.00483 -0.00484 1.88606 A5 1.91939 -0.00056 0.00000 -0.00067 -0.00068 1.91872 A6 1.94331 0.00304 0.00000 0.01634 0.01630 1.95961 A7 1.89086 -0.00105 0.00000 -0.00481 -0.00482 1.88603 A8 1.90950 -0.00024 0.00000 0.00236 0.00233 1.91183 A9 1.94345 0.00302 0.00000 0.01624 0.01621 1.95966 A10 1.88003 -0.00008 0.00000 -0.00972 -0.00974 1.87029 A11 1.91944 -0.00057 0.00000 -0.00074 -0.00074 1.91870 A12 1.91925 -0.00118 0.00000 -0.00418 -0.00425 1.91500 A13 2.01602 -0.00052 0.00000 -0.00184 -0.00184 2.01418 A14 2.17827 0.00161 0.00000 0.00716 0.00716 2.18543 A15 2.08875 -0.00109 0.00000 -0.00536 -0.00536 2.08338 A16 2.12698 0.00034 0.00000 0.00209 0.00209 2.12907 A17 2.12625 -0.00024 0.00000 -0.00144 -0.00144 2.12481 A18 2.02995 -0.00011 0.00000 -0.00065 -0.00065 2.02930 A19 2.01592 -0.00050 0.00000 -0.00174 -0.00174 2.01418 A20 2.17830 0.00160 0.00000 0.00712 0.00712 2.18543 A21 2.08883 -0.00110 0.00000 -0.00543 -0.00543 2.08339 A22 2.12700 0.00034 0.00000 0.00208 0.00208 2.12908 A23 2.12624 -0.00024 0.00000 -0.00144 -0.00144 2.12481 A24 2.02994 -0.00011 0.00000 -0.00065 -0.00065 2.02929 D1 1.09656 0.00082 0.00000 0.01299 0.01301 1.10956 D2 -3.14157 0.00000 0.00000 -0.00005 -0.00005 3.14157 D3 -1.01641 0.00033 0.00000 0.00695 0.00699 -1.00942 D4 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D5 -1.09652 -0.00082 0.00000 -0.01305 -0.01307 -1.10959 D6 1.02864 -0.00049 0.00000 -0.00606 -0.00603 1.02261 D7 -1.02873 0.00050 0.00000 0.00616 0.00614 -1.02259 D8 1.01633 -0.00032 0.00000 -0.00688 -0.00692 1.00941 D9 3.14149 0.00001 0.00000 0.00012 0.00012 -3.14158 D10 3.04215 -0.00054 0.00000 0.00364 0.00366 3.04581 D11 -0.11759 -0.00060 0.00000 0.00085 0.00086 -0.11673 D12 0.97460 0.00063 0.00000 0.01858 0.01859 0.99318 D13 -2.18515 0.00057 0.00000 0.01579 0.01579 -2.16936 D14 -1.12150 0.00036 0.00000 0.01451 0.01449 -1.10701 D15 2.00194 0.00030 0.00000 0.01171 0.01170 2.01363 D16 1.12187 -0.00036 0.00000 -0.01471 -0.01470 1.10717 D17 -2.00187 -0.00030 0.00000 -0.01178 -0.01176 -2.01363 D18 -0.97429 -0.00063 0.00000 -0.01871 -0.01871 -0.99300 D19 2.18515 -0.00056 0.00000 -0.01577 -0.01577 2.16938 D20 -3.04183 0.00054 0.00000 -0.00379 -0.00380 -3.04562 D21 0.11762 0.00060 0.00000 -0.00085 -0.00086 0.11676 D22 -3.12618 0.00010 0.00000 0.00331 0.00331 -3.12287 D23 0.01943 0.00008 0.00000 0.00289 0.00289 0.02231 D24 -0.00344 0.00004 0.00000 0.00045 0.00045 -0.00299 D25 -3.14102 0.00002 0.00000 0.00003 0.00003 -3.14100 D26 3.12593 -0.00008 0.00000 -0.00294 -0.00294 3.12299 D27 -0.01851 -0.00011 0.00000 -0.00374 -0.00374 -0.02225 D28 0.00288 -0.00002 0.00000 0.00007 0.00007 0.00295 D29 -3.14156 -0.00005 0.00000 -0.00073 -0.00073 3.14089 Item Value Threshold Converged? Maximum Force 0.022418 0.000450 NO RMS Force 0.005332 0.000300 NO Maximum Displacement 0.078377 0.001800 NO RMS Displacement 0.023637 0.001200 NO Predicted change in Energy=-2.159870D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551435 0.169597 -0.519860 2 1 0 -0.661130 1.258339 -0.596378 3 1 0 -0.217038 -0.192102 -1.501272 4 6 0 0.551390 -0.169588 0.519721 5 1 0 0.216969 0.192121 1.501120 6 1 0 0.661056 -1.258334 0.596246 7 6 0 -1.879457 -0.452152 -0.167937 8 1 0 -1.898070 -1.543627 -0.159719 9 6 0 -2.986960 0.223865 0.145550 10 1 0 -3.914520 -0.279814 0.408095 11 1 0 -3.011927 1.312512 0.149171 12 6 0 1.879438 0.452152 0.167866 13 1 0 1.898107 1.543631 0.159827 14 6 0 2.986937 -0.223880 -0.145592 15 1 0 3.914554 0.279774 -0.407983 16 1 0 3.011864 -1.312530 -0.149288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096926 0.000000 3 H 1.098097 1.766303 0.000000 4 C 1.553061 2.180564 2.162268 0.000000 5 H 2.162247 2.511449 3.057834 1.098096 0.000000 6 H 2.180554 3.082883 2.511470 1.096928 1.766304 7 C 1.508000 2.143283 2.146868 2.541994 2.756055 8 H 2.208679 3.093817 2.540128 2.889546 3.200718 9 C 2.525370 2.651429 3.249233 3.579766 3.479042 10 H 3.517586 3.736232 4.162301 4.468665 4.299608 11 H 2.794257 2.466784 3.577600 3.877003 3.675433 12 C 2.542037 2.772813 2.756138 1.508004 2.146855 13 H 2.889671 2.683828 3.200915 2.208685 2.540054 14 C 3.579802 3.963405 3.479129 2.525367 3.249221 15 H 4.468749 4.682945 4.299768 3.517589 4.162270 16 H 3.877000 4.505568 3.675463 2.794248 3.577605 6 7 8 9 10 6 H 0.000000 7 C 2.772744 0.000000 8 H 2.683654 1.091665 0.000000 9 C 3.963339 1.334855 2.098309 0.000000 10 H 4.682820 2.122027 2.446571 1.087654 0.000000 11 H 4.505544 2.120633 3.081172 1.088940 1.848573 12 C 2.143298 3.880698 4.284858 4.871801 5.844950 13 H 3.093827 4.284923 4.903492 5.060224 6.096985 14 C 2.651441 4.871796 5.060160 5.997723 6.923858 15 H 3.736242 5.844989 6.096969 6.923902 7.891358 16 H 2.466791 4.966449 4.915380 6.199462 7.025096 11 12 13 14 15 11 H 0.000000 12 C 4.966490 0.000000 13 H 4.915482 1.091668 0.000000 14 C 6.199496 1.334852 2.098316 0.000000 15 H 7.025177 2.122031 2.446590 1.087654 0.000000 16 H 6.577688 2.120632 3.081179 1.088941 1.848569 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551655 -0.170681 0.519220 2 1 0 -0.663486 -1.259514 0.591209 3 1 0 -0.216356 0.186251 1.502068 4 6 0 0.551638 0.170669 -0.519155 5 1 0 0.216315 -0.186273 -1.501990 6 1 0 0.663440 1.259506 -0.591150 7 6 0 -1.878513 0.455155 0.170166 8 1 0 -1.894972 1.546689 0.166513 9 6 0 -2.987410 -0.217358 -0.145923 10 1 0 -3.914024 0.289245 -0.406174 11 1 0 -3.014528 -1.305929 -0.154089 12 6 0 1.878523 -0.455158 -0.170168 13 1 0 1.895038 -1.546695 -0.166695 14 6 0 2.987416 0.217371 0.145891 15 1 0 3.914087 -0.289207 0.405988 16 1 0 3.014494 1.305944 0.154133 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8688185 1.3406688 1.3225450 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4152055256 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.53D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_anti631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002010 0.000005 0.000664 Ang= -0.24 deg. 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 canonical form, NReq=19629291. 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) = -234.611619044 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001016168 -0.001735507 0.002984806 2 1 0.000186970 0.000446173 -0.000376905 3 1 -0.000048493 0.000276558 -0.000770294 4 6 0.001015687 0.001736836 -0.002986852 5 1 0.000049289 -0.000277486 0.000771408 6 1 -0.000185268 -0.000444725 0.000376326 7 6 0.000935019 0.001800406 -0.000338190 8 1 -0.000666603 -0.000006184 0.000378169 9 6 0.000556662 -0.000966404 -0.000249835 10 1 0.000527672 -0.000035310 -0.000314850 11 1 0.000346854 -0.000283880 -0.000040930 12 6 -0.000938008 -0.001798808 0.000347027 13 1 0.000665740 0.000003647 -0.000382934 14 6 -0.000552994 0.000963770 0.000250758 15 1 -0.000528614 0.000036153 0.000312926 16 1 -0.000347744 0.000284761 0.000039372 ------------------------------------------------------------------- Cartesian Forces: Max 0.002986852 RMS 0.000929050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001980661 RMS 0.000582258 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 3.3706D-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 0.00646 0.00649 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04090 0.05359 0.05418 0.09241 0.09253 Eigenvalues --- 0.12787 0.12804 0.15913 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21834 0.21956 Eigenvalues --- 0.22001 0.22005 0.27302 0.30866 0.31464 Eigenvalues --- 0.34859 0.35332 0.35393 0.35425 0.36367 Eigenvalues --- 0.36370 0.36648 0.36698 0.36807 0.37722 Eigenvalues --- 0.62903 0.67130 RFO step: Lambda=-9.92782642D-05 EMin= 2.30000001D-03 Quartic linear search produced a step of -0.01782. Iteration 1 RMS(Cart)= 0.00890445 RMS(Int)= 0.00003446 Iteration 2 RMS(Cart)= 0.00004722 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07289 0.00045 -0.00041 0.00212 0.00171 2.07460 R2 2.07510 0.00058 -0.00042 0.00253 0.00210 2.07720 R3 2.93486 -0.00155 0.00000 -0.00553 -0.00553 2.92933 R4 2.84971 -0.00184 0.00003 -0.00580 -0.00577 2.84394 R5 2.07510 0.00058 -0.00042 0.00252 0.00210 2.07720 R6 2.07289 0.00045 -0.00041 0.00212 0.00171 2.07460 R7 2.84971 -0.00184 0.00003 -0.00581 -0.00578 2.84394 R8 2.06295 0.00002 -0.00050 0.00112 0.00062 2.06357 R9 2.52251 -0.00198 -0.00063 -0.00174 -0.00237 2.52014 R10 2.05537 -0.00051 -0.00048 -0.00033 -0.00081 2.05456 R11 2.05780 -0.00029 -0.00048 0.00025 -0.00023 2.05756 R12 2.06295 0.00002 -0.00050 0.00111 0.00061 2.06357 R13 2.52250 -0.00198 -0.00063 -0.00173 -0.00236 2.52014 R14 2.05537 -0.00051 -0.00048 -0.00033 -0.00081 2.05456 R15 2.05780 -0.00029 -0.00048 0.00025 -0.00024 2.05757 A1 1.87029 -0.00024 0.00017 -0.00544 -0.00526 1.86503 A2 1.91184 -0.00009 -0.00004 0.00035 0.00030 1.91215 A3 1.91499 0.00003 0.00008 0.00120 0.00128 1.91627 A4 1.88606 0.00012 0.00009 0.00119 0.00128 1.88734 A5 1.91872 -0.00022 0.00001 -0.00116 -0.00115 1.91757 A6 1.95961 0.00037 -0.00029 0.00342 0.00313 1.96273 A7 1.88603 0.00013 0.00009 0.00121 0.00130 1.88733 A8 1.91183 -0.00009 -0.00004 0.00036 0.00031 1.91214 A9 1.95966 0.00036 -0.00029 0.00339 0.00310 1.96275 A10 1.87029 -0.00024 0.00017 -0.00544 -0.00526 1.86503 A11 1.91870 -0.00021 0.00001 -0.00115 -0.00114 1.91756 A12 1.91500 0.00003 0.00008 0.00119 0.00126 1.91627 A13 2.01418 0.00076 0.00003 0.00464 0.00467 2.01885 A14 2.18543 0.00000 -0.00013 0.00030 0.00017 2.18560 A15 2.08338 -0.00077 0.00010 -0.00488 -0.00479 2.07860 A16 2.12907 -0.00019 -0.00004 -0.00107 -0.00111 2.12796 A17 2.12481 -0.00025 0.00003 -0.00162 -0.00159 2.12321 A18 2.02930 0.00044 0.00001 0.00268 0.00269 2.03199 A19 2.01418 0.00076 0.00003 0.00464 0.00467 2.01885 A20 2.18543 0.00000 -0.00013 0.00030 0.00017 2.18560 A21 2.08339 -0.00077 0.00010 -0.00489 -0.00479 2.07860 A22 2.12908 -0.00019 -0.00004 -0.00108 -0.00112 2.12797 A23 2.12481 -0.00025 0.00003 -0.00162 -0.00159 2.12321 A24 2.02929 0.00044 0.00001 0.00269 0.00270 2.03199 D1 1.10956 0.00027 -0.00023 0.00562 0.00539 1.11495 D2 3.14157 0.00000 0.00000 0.00002 0.00002 3.14158 D3 -1.00942 0.00022 -0.00012 0.00409 0.00396 -1.00546 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.10959 -0.00027 0.00023 -0.00561 -0.00538 -1.11496 D6 1.02261 -0.00005 0.00011 -0.00154 -0.00143 1.02118 D7 -1.02259 0.00005 -0.00011 0.00152 0.00141 -1.02118 D8 1.00941 -0.00022 0.00012 -0.00408 -0.00396 1.00545 D9 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D10 3.04581 -0.00011 -0.00007 0.01081 0.01074 3.05655 D11 -0.11673 -0.00005 -0.00002 0.01413 0.01412 -0.10261 D12 0.99318 0.00030 -0.00033 0.01741 0.01707 1.01026 D13 -2.16936 0.00035 -0.00028 0.02073 0.02045 -2.14891 D14 -1.10701 0.00005 -0.00026 0.01444 0.01418 -1.09283 D15 2.01363 0.00010 -0.00021 0.01776 0.01755 2.03119 D16 1.10717 -0.00005 0.00026 -0.01456 -0.01430 1.09287 D17 -2.01363 -0.00010 0.00021 -0.01769 -0.01749 -2.03112 D18 -0.99300 -0.00030 0.00033 -0.01755 -0.01721 -1.01021 D19 2.16938 -0.00035 0.00028 -0.02068 -0.02040 2.14898 D20 -3.04562 0.00011 0.00007 -0.01096 -0.01088 -3.05651 D21 0.11676 0.00006 0.00002 -0.01408 -0.01407 0.10269 D22 -3.12287 -0.00018 -0.00006 -0.00597 -0.00603 -3.12890 D23 0.02231 -0.00008 -0.00005 -0.00316 -0.00321 0.01911 D24 -0.00299 -0.00010 -0.00001 -0.00243 -0.00244 -0.00543 D25 -3.14100 -0.00001 0.00000 0.00039 0.00038 -3.14061 D26 3.12299 0.00017 0.00005 0.00583 0.00588 3.12887 D27 -0.02225 0.00008 0.00007 0.00308 0.00314 -0.01911 D28 0.00295 0.00010 0.00000 0.00248 0.00249 0.00544 D29 3.14089 0.00001 0.00001 -0.00027 -0.00025 3.14064 Item Value Threshold Converged? Maximum Force 0.001981 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.025674 0.001800 NO RMS Displacement 0.008905 0.001200 NO Predicted change in Energy=-5.119073D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.554086 0.172022 -0.513967 2 1 0 -0.662900 1.262068 -0.586049 3 1 0 -0.226265 -0.181626 -1.501756 4 6 0 0.554062 -0.172014 0.513923 5 1 0 0.226240 0.181640 1.501709 6 1 0 0.662866 -1.262061 0.586007 7 6 0 -1.878306 -0.450138 -0.161520 8 1 0 -1.898954 -1.541829 -0.146216 9 6 0 -2.988134 0.223771 0.142822 10 1 0 -3.915226 -0.282005 0.401180 11 1 0 -3.014573 1.312262 0.139765 12 6 0 1.878294 0.450137 0.161500 13 1 0 1.898963 1.541828 0.146241 14 6 0 2.988098 -0.223786 -0.142900 15 1 0 3.915197 0.281976 -0.401261 16 1 0 3.014505 -1.312278 -0.139911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097833 0.000000 3 H 1.099209 1.764489 0.000000 4 C 1.550133 2.178882 2.161473 0.000000 5 H 2.161470 2.513291 3.059007 1.099208 0.000000 6 H 2.178878 3.082629 2.513294 1.097833 1.764490 7 C 1.504946 2.142216 2.144195 2.539684 2.755828 8 H 2.209343 3.095662 2.546670 2.886081 3.194128 9 C 2.521634 2.648778 3.239892 3.583506 3.490064 10 H 3.512961 3.733149 4.152069 4.472063 4.310205 11 H 2.789536 2.461644 3.563840 3.883069 3.692705 12 C 2.539700 2.770511 2.755851 1.504946 2.144186 13 H 2.886120 2.679115 3.194179 2.209344 2.546646 14 C 3.583493 3.966602 3.490043 2.521632 3.239902 15 H 4.472056 4.685478 4.310189 3.512961 4.152080 16 H 3.883028 4.511054 3.692640 2.789531 3.563864 6 7 8 9 10 6 H 0.000000 7 C 2.770482 0.000000 8 H 2.679056 1.091993 0.000000 9 C 3.966599 1.333602 2.094564 0.000000 10 H 4.685467 2.119892 2.439703 1.087225 0.000000 11 H 4.511078 2.118473 3.077698 1.088816 1.849648 12 C 2.142217 3.876452 4.281380 4.871725 5.844514 13 H 3.095662 4.281402 4.900882 5.061719 6.098864 14 C 2.648778 4.871701 5.061672 5.999774 6.924976 15 H 3.733150 5.844498 6.098825 6.924983 7.891610 16 H 2.461643 4.968235 4.918823 6.202505 7.026765 11 12 13 14 15 11 H 0.000000 12 C 4.968287 0.000000 13 H 4.918900 1.091993 0.000000 14 C 6.202532 1.333603 2.094566 0.000000 15 H 7.026800 2.119895 2.439710 1.087225 0.000000 16 H 6.581506 2.118474 3.077700 1.088817 1.849647 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.554381 -0.183975 0.509451 2 1 0 -0.665755 -1.275264 0.553296 3 1 0 -0.225541 0.143190 1.505989 4 6 0 0.554383 0.183964 -0.509457 5 1 0 0.225541 -0.143206 -1.505992 6 1 0 0.665746 1.275254 -0.553304 7 6 0 -1.877195 0.450224 0.173570 8 1 0 -1.895269 1.541991 0.186560 9 6 0 -2.988668 -0.212958 -0.147853 10 1 0 -3.914612 0.301523 -0.392790 11 1 0 -3.017676 -1.301098 -0.172990 12 6 0 1.877208 -0.450225 -0.173600 13 1 0 1.895302 -1.541990 -0.186634 14 6 0 2.988657 0.212969 0.147881 15 1 0 3.914609 -0.301498 0.392821 16 1 0 3.017634 1.301108 0.173086 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0110761 1.3408657 1.3219784 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5657278816 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.48D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_anti631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.010678 0.000186 0.000115 Ang= -1.22 deg. 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 canonical form, NReq=19629291. 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) = -234.611687271 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110201 -0.000555102 0.000963948 2 1 0.000019054 -0.000015654 -0.000097852 3 1 -0.000049311 0.000183006 -0.000193604 4 6 0.000111404 0.000555666 -0.000962313 5 1 0.000048561 -0.000183626 0.000194281 6 1 -0.000018805 0.000015944 0.000097836 7 6 0.000279887 0.000295478 -0.000183666 8 1 -0.000113549 0.000136371 0.000186125 9 6 -0.000273780 -0.000060237 -0.000122644 10 1 0.000233561 0.000049872 -0.000097878 11 1 0.000071186 -0.000192890 0.000052540 12 6 -0.000280743 -0.000296236 0.000180240 13 1 0.000113885 -0.000136298 -0.000185496 14 6 0.000273619 0.000060148 0.000121821 15 1 -0.000233591 -0.000049550 0.000098516 16 1 -0.000071178 0.000193108 -0.000051852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963948 RMS 0.000274059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000412542 RMS 0.000141959 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= -6.82D-05 DEPred=-5.12D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 5.99D-02 DXNew= 5.6687D-01 1.7977D-01 Trust test= 1.33D+00 RLast= 5.99D-02 DXMaxT set to 3.37D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00473 0.00649 0.01703 0.01707 Eigenvalues --- 0.03145 0.03198 0.03198 0.03221 0.04059 Eigenvalues --- 0.04059 0.04987 0.05405 0.09170 0.09292 Eigenvalues --- 0.12813 0.12880 0.15561 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16033 0.21278 0.21947 Eigenvalues --- 0.22000 0.22033 0.27143 0.31464 0.31882 Eigenvalues --- 0.35057 0.35333 0.35425 0.35482 0.36367 Eigenvalues --- 0.36433 0.36648 0.36713 0.36807 0.37344 Eigenvalues --- 0.62903 0.68141 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.73305189D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50787 -0.50787 Iteration 1 RMS(Cart)= 0.01144762 RMS(Int)= 0.00004656 Iteration 2 RMS(Cart)= 0.00006574 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07460 -0.00001 0.00087 -0.00039 0.00048 2.07508 R2 2.07720 0.00010 0.00107 -0.00004 0.00102 2.07823 R3 2.92933 -0.00041 -0.00281 -0.00030 -0.00311 2.92621 R4 2.84394 -0.00031 -0.00293 0.00056 -0.00237 2.84157 R5 2.07720 0.00010 0.00107 -0.00004 0.00103 2.07823 R6 2.07460 -0.00001 0.00087 -0.00039 0.00047 2.07508 R7 2.84394 -0.00031 -0.00293 0.00057 -0.00237 2.84157 R8 2.06357 -0.00013 0.00032 -0.00045 -0.00013 2.06344 R9 2.52014 -0.00017 -0.00120 0.00086 -0.00034 2.51980 R10 2.05456 -0.00025 -0.00041 -0.00041 -0.00082 2.05374 R11 2.05756 -0.00019 -0.00012 -0.00041 -0.00053 2.05704 R12 2.06357 -0.00013 0.00031 -0.00044 -0.00013 2.06344 R13 2.52014 -0.00017 -0.00120 0.00086 -0.00034 2.51980 R14 2.05456 -0.00025 -0.00041 -0.00041 -0.00082 2.05374 R15 2.05757 -0.00019 -0.00012 -0.00041 -0.00053 2.05704 A1 1.86503 -0.00007 -0.00267 -0.00136 -0.00403 1.86100 A2 1.91215 -0.00003 0.00015 0.00040 0.00055 1.91270 A3 1.91627 -0.00012 0.00065 -0.00107 -0.00043 1.91584 A4 1.88734 -0.00004 0.00065 -0.00017 0.00048 1.88782 A5 1.91757 -0.00011 -0.00058 -0.00011 -0.00070 1.91687 A6 1.96273 0.00033 0.00159 0.00214 0.00372 1.96646 A7 1.88733 -0.00004 0.00066 -0.00017 0.00049 1.88782 A8 1.91214 -0.00003 0.00016 0.00040 0.00055 1.91270 A9 1.96275 0.00033 0.00157 0.00213 0.00370 1.96645 A10 1.86503 -0.00007 -0.00267 -0.00136 -0.00403 1.86100 A11 1.91756 -0.00010 -0.00058 -0.00010 -0.00068 1.91688 A12 1.91627 -0.00012 0.00064 -0.00107 -0.00043 1.91584 A13 2.01885 0.00009 0.00237 -0.00064 0.00173 2.02059 A14 2.18560 0.00015 0.00009 0.00108 0.00116 2.18677 A15 2.07860 -0.00024 -0.00243 -0.00044 -0.00287 2.07573 A16 2.12796 -0.00006 -0.00056 -0.00019 -0.00076 2.12721 A17 2.12321 -0.00002 -0.00081 0.00037 -0.00044 2.12278 A18 2.03199 0.00008 0.00137 -0.00017 0.00120 2.03319 A19 2.01885 0.00009 0.00237 -0.00064 0.00173 2.02059 A20 2.18560 0.00015 0.00009 0.00108 0.00117 2.18677 A21 2.07860 -0.00024 -0.00243 -0.00044 -0.00288 2.07572 A22 2.12797 -0.00007 -0.00057 -0.00019 -0.00076 2.12721 A23 2.12321 -0.00002 -0.00081 0.00037 -0.00044 2.12278 A24 2.03199 0.00008 0.00137 -0.00017 0.00120 2.03319 D1 1.11495 0.00011 0.00274 0.00150 0.00424 1.11919 D2 3.14158 0.00000 0.00001 0.00000 0.00001 -3.14159 D3 -1.00546 0.00006 0.00201 0.00038 0.00239 -1.00307 D4 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D5 -1.11496 -0.00011 -0.00273 -0.00149 -0.00422 -1.11918 D6 1.02118 -0.00006 -0.00073 -0.00111 -0.00184 1.01934 D7 -1.02118 0.00006 0.00072 0.00112 0.00184 -1.01934 D8 1.00545 -0.00006 -0.00201 -0.00037 -0.00239 1.00307 D9 -3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14159 D10 3.05655 -0.00004 0.00546 0.01120 0.01665 3.07321 D11 -0.10261 -0.00002 0.00717 0.01139 0.01856 -0.08405 D12 1.01026 0.00018 0.00867 0.01355 0.02222 1.03247 D13 -2.14891 0.00019 0.01039 0.01374 0.02412 -2.12479 D14 -1.09283 0.00007 0.00720 0.01242 0.01962 -1.07321 D15 2.03119 0.00009 0.00892 0.01260 0.02152 2.05271 D16 1.09287 -0.00007 -0.00726 -0.01236 -0.01962 1.07325 D17 -2.03112 -0.00009 -0.00888 -0.01267 -0.02155 -2.05267 D18 -1.01021 -0.00017 -0.00874 -0.01349 -0.02222 -1.03244 D19 2.14898 -0.00019 -0.01036 -0.01380 -0.02416 2.12482 D20 -3.05651 0.00004 -0.00553 -0.01115 -0.01667 -3.07318 D21 0.10269 0.00002 -0.00715 -0.01146 -0.01861 0.08408 D22 -3.12890 -0.00004 -0.00306 0.00012 -0.00294 -3.13183 D23 0.01911 -0.00007 -0.00163 -0.00236 -0.00399 0.01512 D24 -0.00543 -0.00002 -0.00124 0.00031 -0.00093 -0.00636 D25 -3.14061 -0.00005 0.00019 -0.00217 -0.00198 3.14059 D26 3.12887 0.00004 0.00299 -0.00001 0.00297 3.13184 D27 -0.01911 0.00007 0.00160 0.00238 0.00397 -0.01514 D28 0.00544 0.00002 0.00126 -0.00033 0.00094 0.00637 D29 3.14064 0.00005 -0.00013 0.00206 0.00194 -3.14061 Item Value Threshold Converged? Maximum Force 0.000413 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.031421 0.001800 NO RMS Displacement 0.011440 0.001200 NO Predicted change in Energy=-1.665992D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557571 0.175549 -0.507716 2 1 0 -0.666252 1.266312 -0.572649 3 1 0 -0.236771 -0.168466 -1.501795 4 6 0 0.557549 -0.175553 0.507686 5 1 0 0.236751 0.168457 1.501767 6 1 0 0.666232 -1.266315 0.572614 7 6 0 -1.879923 -0.447208 -0.154653 8 1 0 -1.899064 -1.538677 -0.129626 9 6 0 -2.993984 0.224356 0.138403 10 1 0 -3.919733 -0.283757 0.395158 11 1 0 -3.024049 1.312426 0.127882 12 6 0 1.879897 0.447204 0.154609 13 1 0 1.899048 1.538673 0.129614 14 6 0 2.993946 -0.224360 -0.138493 15 1 0 3.919695 0.283754 -0.395245 16 1 0 3.024007 -1.312431 -0.127988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098085 0.000000 3 H 1.099751 1.762484 0.000000 4 C 1.548485 2.178023 2.160788 0.000000 5 H 2.160791 2.514736 3.059268 1.099750 0.000000 6 H 2.178023 3.082424 2.514729 1.098084 1.762484 7 C 1.503694 2.140997 2.142997 2.540424 2.757368 8 H 2.209327 3.095812 2.554123 2.880837 3.183937 9 C 2.521103 2.647566 3.232148 3.593004 3.507069 10 H 3.511450 3.731555 4.144386 4.480003 4.324979 11 H 2.789263 2.460097 3.552155 3.896944 3.718742 12 C 2.540417 2.771771 2.757355 1.503694 2.143003 13 H 2.880846 2.673597 3.183951 2.209328 2.554119 14 C 3.592983 3.975883 3.507029 2.521103 3.232163 15 H 4.479986 4.693379 4.324947 3.511450 4.144397 16 H 3.896919 4.523897 3.718692 2.789263 3.552172 6 7 8 9 10 6 H 0.000000 7 C 2.771779 0.000000 8 H 2.673588 1.091924 0.000000 9 C 3.975905 1.333421 2.092599 0.000000 10 H 4.693399 2.118923 2.435842 1.086790 0.000000 11 H 4.523922 2.117820 3.075823 1.088537 1.849727 12 C 2.140995 3.877094 4.278441 4.878999 5.850459 13 H 3.095811 4.278452 4.895196 5.066485 6.103277 14 C 2.647564 4.878988 5.066464 6.011100 6.934499 15 H 3.731553 5.850450 6.103259 6.934499 7.899585 16 H 2.460096 4.979744 4.928267 6.216823 7.038990 11 12 13 14 15 11 H 0.000000 12 C 4.979760 0.000000 13 H 4.928294 1.091923 0.000000 14 C 6.216827 1.333421 2.092598 0.000000 15 H 7.038992 2.118923 2.435839 1.086790 0.000000 16 H 6.598054 2.117821 3.075822 1.088537 1.849727 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558129 -0.199675 0.498054 2 1 0 -0.670281 -1.291983 0.506776 3 1 0 -0.236269 0.091700 1.508479 4 6 0 0.558135 0.199676 -0.498078 5 1 0 0.236278 -0.091694 -1.508505 6 1 0 0.670290 1.291983 -0.506796 7 6 0 -1.878482 0.444628 0.177683 8 1 0 -1.894150 1.535994 0.208868 9 6 0 -2.994664 -0.207418 -0.149401 10 1 0 -3.918784 0.316176 -0.379544 11 1 0 -3.028190 -1.294487 -0.194891 12 6 0 1.878484 -0.444628 -0.177694 13 1 0 1.894162 -1.535992 -0.208910 14 6 0 2.994654 0.207416 0.149437 15 1 0 3.918774 -0.316179 0.379576 16 1 0 3.028177 1.294484 0.194942 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1764999 1.3373629 1.3176444 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5454004351 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.46D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_anti631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 -0.012621 0.000202 0.000240 Ang= -1.45 deg. 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 canonical form, NReq=19629291. 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) = -234.611707210 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000319998 0.000222321 -0.000253088 2 1 -0.000021327 -0.000067349 0.000078409 3 1 -0.000065903 -0.000000524 0.000047341 4 6 -0.000320392 -0.000222706 0.000252334 5 1 0.000066247 0.000000875 -0.000047524 6 1 0.000021136 0.000067158 -0.000078417 7 6 -0.000189917 -0.000249282 0.000145537 8 1 0.000113113 0.000030872 0.000018496 9 6 -0.000032156 0.000151219 -0.000065617 10 1 -0.000036831 -0.000000444 -0.000017539 11 1 -0.000048433 -0.000003524 0.000031430 12 6 0.000191010 0.000248922 -0.000144882 13 1 -0.000113404 -0.000030503 -0.000018813 14 6 0.000031842 -0.000150814 0.000067492 15 1 0.000036673 0.000000363 0.000016917 16 1 0.000048345 0.000003414 -0.000032076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320392 RMS 0.000129171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000226893 RMS 0.000063229 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= -1.99D-05 DEPred=-1.67D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 7.30D-02 DXNew= 5.6687D-01 2.1895D-01 Trust test= 1.20D+00 RLast= 7.30D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00325 0.00649 0.01693 0.01704 Eigenvalues --- 0.03126 0.03198 0.03198 0.03223 0.04028 Eigenvalues --- 0.04031 0.05393 0.05418 0.09190 0.09334 Eigenvalues --- 0.12841 0.12908 0.15938 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16872 0.21792 0.21943 Eigenvalues --- 0.22000 0.22037 0.27177 0.31464 0.33644 Eigenvalues --- 0.35278 0.35333 0.35425 0.35793 0.36367 Eigenvalues --- 0.36522 0.36648 0.36753 0.36807 0.37467 Eigenvalues --- 0.62903 0.69582 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.80383779D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35275 -0.47397 0.12122 Iteration 1 RMS(Cart)= 0.00591057 RMS(Int)= 0.00001168 Iteration 2 RMS(Cart)= 0.00001725 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07508 -0.00007 -0.00004 0.00000 -0.00004 2.07504 R2 2.07823 -0.00006 0.00011 -0.00003 0.00007 2.07830 R3 2.92621 0.00000 -0.00043 -0.00034 -0.00077 2.92545 R4 2.84157 0.00023 -0.00014 0.00036 0.00023 2.84179 R5 2.07823 -0.00006 0.00011 -0.00004 0.00007 2.07830 R6 2.07508 -0.00007 -0.00004 0.00000 -0.00004 2.07504 R7 2.84157 0.00023 -0.00013 0.00036 0.00023 2.84179 R8 2.06344 -0.00003 -0.00012 0.00008 -0.00004 2.06339 R9 2.51980 0.00016 0.00017 -0.00004 0.00013 2.51993 R10 2.05374 0.00003 -0.00019 0.00018 -0.00002 2.05372 R11 2.05704 0.00000 -0.00016 0.00011 -0.00005 2.05699 R12 2.06344 -0.00003 -0.00012 0.00008 -0.00004 2.06339 R13 2.51980 0.00016 0.00017 -0.00004 0.00013 2.51993 R14 2.05374 0.00003 -0.00019 0.00018 -0.00002 2.05372 R15 2.05704 0.00000 -0.00016 0.00011 -0.00005 2.05699 A1 1.86100 0.00002 -0.00078 0.00067 -0.00011 1.86089 A2 1.91270 0.00002 0.00016 0.00012 0.00028 1.91297 A3 1.91584 -0.00001 -0.00031 0.00010 -0.00020 1.91564 A4 1.88782 0.00003 0.00002 0.00039 0.00041 1.88823 A5 1.91687 -0.00001 -0.00011 -0.00044 -0.00055 1.91632 A6 1.96646 -0.00005 0.00093 -0.00076 0.00017 1.96663 A7 1.88782 0.00003 0.00002 0.00039 0.00041 1.88823 A8 1.91270 0.00002 0.00016 0.00012 0.00028 1.91298 A9 1.96645 -0.00004 0.00093 -0.00075 0.00017 1.96662 A10 1.86100 0.00002 -0.00078 0.00067 -0.00011 1.86089 A11 1.91688 -0.00001 -0.00010 -0.00045 -0.00056 1.91632 A12 1.91584 -0.00001 -0.00031 0.00011 -0.00020 1.91564 A13 2.02059 -0.00011 0.00005 -0.00035 -0.00030 2.02028 A14 2.18677 0.00000 0.00039 -0.00028 0.00011 2.18688 A15 2.07573 0.00011 -0.00043 0.00065 0.00022 2.07595 A16 2.12721 -0.00002 -0.00013 -0.00018 -0.00031 2.12689 A17 2.12278 0.00007 0.00004 0.00032 0.00036 2.12314 A18 2.03319 -0.00005 0.00010 -0.00014 -0.00005 2.03314 A19 2.02059 -0.00011 0.00005 -0.00035 -0.00030 2.02029 A20 2.18677 0.00000 0.00039 -0.00028 0.00011 2.18688 A21 2.07572 0.00011 -0.00043 0.00065 0.00022 2.07594 A22 2.12721 -0.00002 -0.00013 -0.00018 -0.00031 2.12689 A23 2.12278 0.00007 0.00004 0.00032 0.00036 2.12314 A24 2.03319 -0.00005 0.00010 -0.00014 -0.00005 2.03314 D1 1.11919 -0.00005 0.00084 -0.00108 -0.00024 1.11895 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -1.00307 -0.00002 0.00036 -0.00030 0.00007 -1.00300 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.11918 0.00005 -0.00084 0.00108 0.00024 -1.11894 D6 1.01934 0.00003 -0.00048 0.00078 0.00031 1.01964 D7 -1.01934 -0.00003 0.00048 -0.00078 -0.00030 -1.01964 D8 1.00307 0.00002 -0.00036 0.00030 -0.00006 1.00301 D9 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D10 3.07321 0.00003 0.00457 0.00451 0.00908 3.08229 D11 -0.08405 0.00005 0.00484 0.00647 0.01130 -0.07275 D12 1.03247 0.00002 0.00577 0.00390 0.00966 1.04213 D13 -2.12479 0.00004 0.00603 0.00585 0.01188 -2.11291 D14 -1.07321 0.00002 0.00520 0.00421 0.00941 -1.06380 D15 2.05271 0.00005 0.00546 0.00617 0.01163 2.06434 D16 1.07325 -0.00002 -0.00519 -0.00426 -0.00945 1.06380 D17 -2.05267 -0.00005 -0.00548 -0.00616 -0.01164 -2.06431 D18 -1.03244 -0.00002 -0.00575 -0.00394 -0.00969 -1.04213 D19 2.12482 -0.00004 -0.00605 -0.00583 -0.01188 2.11294 D20 -3.07318 -0.00003 -0.00456 -0.00455 -0.00911 -3.08229 D21 0.08408 -0.00005 -0.00486 -0.00645 -0.01130 0.07278 D22 -3.13183 -0.00003 -0.00031 -0.00233 -0.00264 -3.13447 D23 0.01512 -0.00003 -0.00102 -0.00112 -0.00214 0.01298 D24 -0.00636 -0.00001 -0.00003 -0.00033 -0.00036 -0.00672 D25 3.14059 0.00000 -0.00075 0.00088 0.00014 3.14073 D26 3.13184 0.00003 0.00034 0.00226 0.00259 3.13444 D27 -0.01514 0.00003 0.00102 0.00113 0.00215 -0.01299 D28 0.00637 0.00001 0.00003 0.00032 0.00035 0.00672 D29 -3.14061 0.00000 0.00071 -0.00081 -0.00010 -3.14071 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.015625 0.001800 NO RMS Displacement 0.005909 0.001200 NO Predicted change in Energy=-2.351797D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558963 0.177866 -0.505061 2 1 0 -0.667614 1.268883 -0.565250 3 1 0 -0.241954 -0.162163 -1.501766 4 6 0 0.558942 -0.177878 0.505030 5 1 0 0.241935 0.162148 1.501736 6 1 0 0.667598 -1.268894 0.565216 7 6 0 -1.880639 -0.445843 -0.150642 8 1 0 -1.897579 -1.537221 -0.121376 9 6 0 -2.996871 0.224817 0.136476 10 1 0 -3.922341 -0.284313 0.392188 11 1 0 -3.029352 1.312742 0.121502 12 6 0 1.880613 0.445839 0.150607 13 1 0 1.897548 1.537217 0.121346 14 6 0 2.996839 -0.224815 -0.136550 15 1 0 3.922297 0.284321 -0.392288 16 1 0 3.029319 -1.312740 -0.121600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098064 0.000000 3 H 1.099789 1.762424 0.000000 4 C 1.548080 2.177855 2.160766 0.000000 5 H 2.160768 2.514870 3.059469 1.099788 0.000000 6 H 2.177857 3.082378 2.514866 1.098064 1.762424 7 C 1.503813 2.140938 2.142732 2.540329 2.757776 8 H 2.209214 3.095812 2.556825 2.876577 3.178028 9 C 2.521343 2.647250 3.228492 3.597472 3.515356 10 H 3.511548 3.731266 4.140921 4.483967 4.332622 11 H 2.789864 2.459951 3.546819 3.904471 3.732322 12 C 2.540324 2.771879 2.757770 1.503813 2.142731 13 H 2.876573 2.668984 3.178027 2.209214 2.556824 14 C 3.597455 3.980343 3.515326 2.521342 3.228501 15 H 4.483943 4.697506 4.332583 3.511547 4.140933 16 H 3.904449 4.530885 3.732280 2.789864 3.546834 6 7 8 9 10 6 H 0.000000 7 C 2.771891 0.000000 8 H 2.668996 1.091901 0.000000 9 C 3.980367 1.333490 2.092775 0.000000 10 H 4.697539 2.118797 2.435814 1.086782 0.000000 11 H 4.530912 2.118071 3.076067 1.088513 1.849671 12 C 2.140938 3.877225 4.275656 4.882510 5.853696 13 H 3.095812 4.275653 4.890201 5.067343 6.104296 14 C 2.647251 4.882504 5.067342 6.016749 6.939607 15 H 3.731267 5.853683 6.104290 6.939598 7.904245 16 H 2.459952 4.985985 4.932009 6.224601 7.046078 11 12 13 14 15 11 H 0.000000 12 C 4.985993 0.000000 13 H 4.932011 1.091901 0.000000 14 C 6.224600 1.333490 2.092775 0.000000 15 H 7.046066 2.118796 2.435811 1.086782 0.000000 16 H 6.607552 2.118071 3.076066 1.088513 1.849672 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559618 -0.207930 0.492663 2 1 0 -0.672279 -1.300152 0.482580 3 1 0 -0.241398 0.066126 1.509110 4 6 0 0.559624 0.207938 -0.492680 5 1 0 0.241406 -0.066114 -1.509129 6 1 0 0.672290 1.300160 -0.482594 7 6 0 -1.878981 0.442128 0.179356 8 1 0 -1.891908 1.533183 0.220346 9 6 0 -2.997659 -0.204577 -0.150079 10 1 0 -3.921242 0.323337 -0.372331 11 1 0 -3.034137 -1.291086 -0.205100 12 6 0 1.878981 -0.442128 -0.179370 13 1 0 1.891905 -1.533182 -0.220365 14 6 0 2.997653 0.204569 0.150103 15 1 0 3.921225 -0.323353 0.372382 16 1 0 3.034131 1.291077 0.205148 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2481680 1.3356825 1.3154933 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5130514795 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_anti631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.006342 0.000076 0.000148 Ang= -0.73 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.611710841 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000173577 0.000180700 -0.000215603 2 1 -0.000014814 -0.000050927 0.000054821 3 1 -0.000032878 -0.000017539 0.000052333 4 6 -0.000173410 -0.000180506 0.000216273 5 1 0.000032547 0.000017516 -0.000052199 6 1 0.000014733 0.000050950 -0.000054864 7 6 -0.000220365 -0.000126564 0.000047997 8 1 0.000079680 0.000014979 0.000010470 9 6 0.000028850 0.000044780 -0.000062416 10 1 -0.000040791 0.000005762 0.000026438 11 1 -0.000023993 0.000003447 0.000021301 12 6 0.000220558 0.000126088 -0.000049756 13 1 -0.000079659 -0.000014817 -0.000009765 14 6 -0.000029257 -0.000044537 0.000061651 15 1 0.000041066 -0.000005856 -0.000025805 16 1 0.000024157 -0.000003476 -0.000020875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220558 RMS 0.000091972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189908 RMS 0.000044991 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= -3.63D-06 DEPred=-2.35D-06 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 3.70D-02 DXNew= 5.6687D-01 1.1087D-01 Trust test= 1.54D+00 RLast= 3.70D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00232 0.00649 0.01704 0.01752 Eigenvalues --- 0.03141 0.03198 0.03198 0.03300 0.04026 Eigenvalues --- 0.04028 0.05315 0.05392 0.09196 0.09338 Eigenvalues --- 0.12843 0.12904 0.15964 0.15999 0.16000 Eigenvalues --- 0.16000 0.16023 0.16136 0.21756 0.21943 Eigenvalues --- 0.22000 0.22060 0.27520 0.31464 0.32405 Eigenvalues --- 0.35099 0.35333 0.35425 0.35448 0.36367 Eigenvalues --- 0.36415 0.36648 0.36705 0.36807 0.37783 Eigenvalues --- 0.62903 0.68530 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.07713857D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48450 -0.43177 -0.15953 0.10680 Iteration 1 RMS(Cart)= 0.00290708 RMS(Int)= 0.00000306 Iteration 2 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07504 -0.00005 -0.00018 0.00000 -0.00017 2.07487 R2 2.07830 -0.00005 -0.00014 -0.00001 -0.00014 2.07815 R3 2.92545 0.00009 0.00006 0.00009 0.00015 2.92560 R4 2.84179 0.00019 0.00060 0.00012 0.00072 2.84252 R5 2.07830 -0.00005 -0.00014 -0.00001 -0.00014 2.07816 R6 2.07504 -0.00005 -0.00018 0.00000 -0.00017 2.07487 R7 2.84179 0.00019 0.00060 0.00012 0.00073 2.84252 R8 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R9 2.51993 0.00005 0.00030 -0.00027 0.00003 2.51996 R10 2.05372 0.00004 0.00004 0.00008 0.00011 2.05383 R11 2.05699 0.00000 -0.00003 0.00001 -0.00001 2.05698 R12 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R13 2.51993 0.00005 0.00030 -0.00027 0.00003 2.51996 R14 2.05372 0.00004 0.00004 0.00008 0.00011 2.05383 R15 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 A1 1.86089 0.00002 0.00029 0.00024 0.00054 1.86142 A2 1.91297 0.00000 0.00013 -0.00003 0.00010 1.91307 A3 1.91564 -0.00001 -0.00026 0.00007 -0.00018 1.91545 A4 1.88823 0.00000 0.00009 0.00007 0.00016 1.88838 A5 1.91632 -0.00001 -0.00018 -0.00023 -0.00041 1.91591 A6 1.96663 -0.00001 -0.00005 -0.00010 -0.00015 1.96648 A7 1.88823 0.00000 0.00008 0.00007 0.00015 1.88838 A8 1.91298 0.00000 0.00013 -0.00003 0.00010 1.91307 A9 1.96662 -0.00001 -0.00005 -0.00010 -0.00015 1.96647 A10 1.86089 0.00002 0.00029 0.00024 0.00054 1.86142 A11 1.91632 -0.00001 -0.00018 -0.00023 -0.00041 1.91591 A12 1.91564 -0.00001 -0.00026 0.00007 -0.00019 1.91545 A13 2.02028 -0.00008 -0.00055 -0.00004 -0.00060 2.01969 A14 2.18688 0.00000 0.00010 -0.00009 0.00000 2.18688 A15 2.07595 0.00008 0.00047 0.00013 0.00059 2.07654 A16 2.12689 0.00002 -0.00007 0.00013 0.00006 2.12695 A17 2.12314 0.00002 0.00032 -0.00011 0.00021 2.12334 A18 2.03314 -0.00004 -0.00025 -0.00001 -0.00026 2.03288 A19 2.02029 -0.00008 -0.00055 -0.00004 -0.00060 2.01969 A20 2.18688 0.00000 0.00010 -0.00009 0.00000 2.18688 A21 2.07594 0.00008 0.00047 0.00013 0.00059 2.07654 A22 2.12689 0.00002 -0.00007 0.00013 0.00006 2.12695 A23 2.12314 0.00002 0.00032 -0.00011 0.00021 2.12334 A24 2.03314 -0.00004 -0.00025 -0.00001 -0.00026 2.03288 D1 1.11895 -0.00003 -0.00047 -0.00032 -0.00079 1.11816 D2 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D3 -1.00300 -0.00002 -0.00026 -0.00001 -0.00028 -1.00328 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.11894 0.00003 0.00047 0.00031 0.00078 -1.11817 D6 1.01964 0.00002 0.00020 0.00030 0.00050 1.02015 D7 -1.01964 -0.00002 -0.00020 -0.00031 -0.00051 -1.02015 D8 1.00301 0.00002 0.00027 0.00000 0.00026 1.00328 D9 -3.14159 0.00000 0.00001 -0.00001 -0.00001 3.14159 D10 3.08229 0.00003 0.00413 0.00144 0.00557 3.08787 D11 -0.07275 0.00002 0.00495 0.00054 0.00549 -0.06726 D12 1.04213 0.00001 0.00403 0.00124 0.00527 1.04740 D13 -2.11291 0.00000 0.00484 0.00034 0.00519 -2.10772 D14 -1.06380 0.00002 0.00408 0.00138 0.00546 -1.05834 D15 2.06434 0.00001 0.00490 0.00048 0.00538 2.06972 D16 1.06380 -0.00002 -0.00409 -0.00136 -0.00545 1.05835 D17 -2.06431 -0.00001 -0.00491 -0.00050 -0.00540 -2.06971 D18 -1.04213 -0.00001 -0.00403 -0.00123 -0.00526 -1.04739 D19 2.11294 0.00000 -0.00485 -0.00036 -0.00521 2.10773 D20 -3.08229 -0.00003 -0.00413 -0.00143 -0.00556 -3.08785 D21 0.07278 -0.00002 -0.00495 -0.00056 -0.00552 0.06726 D22 -3.13447 0.00002 -0.00079 0.00099 0.00020 -3.13426 D23 0.01298 -0.00001 -0.00091 0.00018 -0.00073 0.01225 D24 -0.00672 0.00001 0.00004 0.00007 0.00011 -0.00661 D25 3.14073 -0.00002 -0.00008 -0.00075 -0.00082 3.13990 D26 3.13444 -0.00002 0.00079 -0.00095 -0.00017 3.13427 D27 -0.01299 0.00001 0.00092 -0.00018 0.00074 -0.01225 D28 0.00672 -0.00001 -0.00005 -0.00006 -0.00011 0.00661 D29 -3.14071 0.00002 0.00008 0.00071 0.00079 -3.13991 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.007684 0.001800 NO RMS Displacement 0.002907 0.001200 NO Predicted change in Energy=-7.051752D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559536 0.179196 -0.504031 2 1 0 -0.668190 1.270267 -0.561468 3 1 0 -0.244202 -0.159045 -1.501791 4 6 0 0.559509 -0.179199 0.503981 5 1 0 0.244176 0.159043 1.501741 6 1 0 0.668163 -1.270271 0.561418 7 6 0 -1.881221 -0.445185 -0.149200 8 1 0 -1.896387 -1.536482 -0.117322 9 6 0 -2.998438 0.225012 0.135218 10 1 0 -3.923637 -0.284429 0.391536 11 1 0 -3.032093 1.312865 0.118223 12 6 0 1.881193 0.445180 0.149146 13 1 0 1.896363 1.536478 0.117279 14 6 0 2.998408 -0.225018 -0.135280 15 1 0 3.923609 0.284423 -0.391595 16 1 0 3.032062 -1.312871 -0.118289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097972 0.000000 3 H 1.099712 1.762642 0.000000 4 C 1.548159 2.177930 2.160897 0.000000 5 H 2.160898 2.514769 3.059558 1.099712 0.000000 6 H 2.177930 3.082377 2.514769 1.097972 1.762642 7 C 1.504197 2.141071 2.142710 2.540581 2.758262 8 H 2.209132 3.095735 2.558085 2.873962 3.174615 9 C 2.521702 2.647260 3.226935 3.599772 3.519415 10 H 3.512003 3.731385 4.139886 4.485790 4.335883 11 H 2.790331 2.460048 3.544475 3.908282 3.738899 12 C 2.540580 2.772201 2.758258 1.504197 2.142712 13 H 2.873966 2.666176 3.174619 2.209132 2.558082 14 C 3.599768 3.982644 3.519406 2.521703 3.226939 15 H 4.485788 4.699506 4.335879 3.512004 4.139887 16 H 3.908278 4.534410 3.738890 2.790332 3.544480 6 7 8 9 10 6 H 0.000000 7 C 2.772201 0.000000 8 H 2.666172 1.091868 0.000000 9 C 3.982647 1.333503 2.093121 0.000000 10 H 4.699507 2.118892 2.436456 1.086841 0.000000 11 H 4.534414 2.118198 3.076376 1.088506 1.849567 12 C 2.141070 3.877824 4.274120 4.884615 5.855522 13 H 3.095734 4.274124 4.887031 5.067478 6.104369 14 C 2.647260 4.884613 5.067473 6.019789 6.942318 15 H 3.731385 5.855521 6.104365 6.942319 7.906716 16 H 2.460049 4.989407 4.933520 6.228666 7.049778 11 12 13 14 15 11 H 0.000000 12 C 4.989411 0.000000 13 H 4.933527 1.091868 0.000000 14 C 6.228667 1.333504 2.093121 0.000000 15 H 7.049780 2.118892 2.436456 1.086841 0.000000 16 H 6.612444 2.118198 3.076376 1.088506 1.849567 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560285 -0.212105 0.490192 2 1 0 -0.673229 -1.304075 0.470542 3 1 0 -0.243751 0.053674 1.509278 4 6 0 0.560286 0.212104 -0.490198 5 1 0 0.243753 -0.053676 -1.509283 6 1 0 0.673230 1.304074 -0.470547 7 6 0 -1.879463 0.440933 0.180487 8 1 0 -1.890340 1.531811 0.225668 9 6 0 -2.999267 -0.203142 -0.150327 10 1 0 -3.922427 0.326738 -0.369933 11 1 0 -3.037196 -1.289344 -0.210104 12 6 0 1.879464 -0.440932 -0.180488 13 1 0 1.890344 -1.531811 -0.225680 14 6 0 2.999265 0.203143 0.150335 15 1 0 3.922426 -0.326737 0.369937 16 1 0 3.037193 1.289344 0.210115 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2777659 1.3346985 1.3142989 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4834117394 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_anti631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003117 0.000033 0.000076 Ang= -0.36 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.611711664 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011689 0.000012527 -0.000034114 2 1 -0.000001895 -0.000005387 0.000005685 3 1 0.000007046 -0.000000437 0.000002517 4 6 -0.000011807 -0.000012621 0.000033698 5 1 -0.000006872 0.000000482 -0.000002566 6 1 0.000001846 0.000005304 -0.000005695 7 6 -0.000018723 0.000006702 0.000029761 8 1 0.000008078 -0.000003115 -0.000009887 9 6 0.000013869 -0.000014709 0.000008718 10 1 -0.000008500 0.000006289 -0.000004582 11 1 -0.000002813 0.000004417 -0.000005577 12 6 0.000018878 -0.000006594 -0.000029025 13 1 -0.000008099 0.000003120 0.000009580 14 6 -0.000013869 0.000014777 -0.000008209 15 1 0.000008417 -0.000006310 0.000004344 16 1 0.000002755 -0.000004445 0.000005353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034114 RMS 0.000012361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014975 RMS 0.000006147 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= -8.23D-07 DEPred=-7.05D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.89D-02 DXMaxT set to 3.37D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00235 0.00649 0.01705 0.01767 Eigenvalues --- 0.03140 0.03198 0.03198 0.03345 0.04028 Eigenvalues --- 0.04033 0.04845 0.05392 0.09217 0.09336 Eigenvalues --- 0.12841 0.12929 0.14612 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16096 0.21600 0.21944 Eigenvalues --- 0.22000 0.22049 0.27243 0.30188 0.31464 Eigenvalues --- 0.35055 0.35333 0.35416 0.35425 0.36367 Eigenvalues --- 0.36424 0.36648 0.36708 0.36807 0.37857 Eigenvalues --- 0.62903 0.68113 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.92691169D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90140 0.19938 -0.13184 0.02720 0.00386 Iteration 1 RMS(Cart)= 0.00007403 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07487 -0.00001 -0.00001 -0.00001 -0.00002 2.07484 R2 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07814 R3 2.92560 0.00000 0.00003 0.00000 0.00003 2.92563 R4 2.84252 0.00001 0.00005 0.00002 0.00006 2.84258 R5 2.07816 0.00000 -0.00002 0.00001 -0.00001 2.07814 R6 2.07487 -0.00001 -0.00001 -0.00001 -0.00002 2.07484 R7 2.84252 0.00001 0.00005 0.00002 0.00006 2.84258 R8 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R9 2.51996 0.00000 0.00003 -0.00004 -0.00001 2.51995 R10 2.05383 0.00000 0.00002 0.00000 0.00001 2.05384 R11 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R12 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R13 2.51996 0.00000 0.00003 -0.00004 -0.00001 2.51995 R14 2.05383 0.00000 0.00002 0.00000 0.00001 2.05384 R15 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 A1 1.86142 0.00000 0.00008 0.00000 0.00008 1.86150 A2 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91306 A3 1.91545 0.00000 0.00001 -0.00003 -0.00003 1.91543 A4 1.88838 0.00000 0.00001 -0.00002 -0.00002 1.88837 A5 1.91591 0.00001 0.00001 0.00007 0.00008 1.91599 A6 1.96648 -0.00001 -0.00010 0.00000 -0.00009 1.96638 A7 1.88838 0.00000 0.00001 -0.00002 -0.00002 1.88837 A8 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91306 A9 1.96647 -0.00001 -0.00009 0.00000 -0.00009 1.96638 A10 1.86142 0.00000 0.00008 0.00000 0.00008 1.86150 A11 1.91591 0.00001 0.00001 0.00007 0.00008 1.91599 A12 1.91545 0.00000 0.00001 -0.00003 -0.00003 1.91543 A13 2.01969 -0.00001 -0.00004 -0.00004 -0.00008 2.01961 A14 2.18688 0.00000 -0.00003 0.00002 0.00000 2.18688 A15 2.07654 0.00001 0.00007 0.00002 0.00009 2.07662 A16 2.12695 0.00001 -0.00001 0.00009 0.00008 2.12703 A17 2.12334 0.00000 0.00004 -0.00006 -0.00003 2.12332 A18 2.03288 -0.00001 -0.00003 -0.00002 -0.00005 2.03283 A19 2.01969 -0.00001 -0.00004 -0.00004 -0.00008 2.01961 A20 2.18688 0.00000 -0.00003 0.00002 -0.00001 2.18688 A21 2.07654 0.00001 0.00007 0.00001 0.00009 2.07662 A22 2.12695 0.00001 -0.00001 0.00009 0.00008 2.12703 A23 2.12334 0.00000 0.00004 -0.00006 -0.00003 2.12332 A24 2.03288 -0.00001 -0.00003 -0.00002 -0.00005 2.03283 D1 1.11816 0.00000 -0.00010 0.00002 -0.00008 1.11809 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -1.00328 -0.00001 -0.00006 -0.00005 -0.00011 -1.00339 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.11817 0.00000 0.00010 -0.00002 0.00008 -1.11809 D6 1.02015 0.00000 0.00004 -0.00007 -0.00003 1.02012 D7 -1.02015 0.00000 -0.00004 0.00008 0.00003 -1.02012 D8 1.00328 0.00001 0.00006 0.00005 0.00011 1.00339 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 3.08787 0.00000 -0.00019 0.00004 -0.00015 3.08771 D11 -0.06726 0.00001 -0.00003 0.00008 0.00005 -0.06721 D12 1.04740 -0.00001 -0.00030 0.00002 -0.00028 1.04712 D13 -2.10772 0.00000 -0.00014 0.00006 -0.00008 -2.10780 D14 -1.05834 0.00000 -0.00025 0.00000 -0.00026 -1.05860 D15 2.06972 0.00000 -0.00009 0.00004 -0.00005 2.06967 D16 1.05835 0.00000 0.00025 0.00000 0.00025 1.05860 D17 -2.06971 0.00000 0.00010 -0.00004 0.00005 -2.06966 D18 -1.04739 0.00001 0.00030 -0.00002 0.00027 -1.04712 D19 2.10773 0.00000 0.00015 -0.00007 0.00008 2.10781 D20 -3.08785 0.00000 0.00019 -0.00004 0.00015 -3.08771 D21 0.06726 -0.00001 0.00004 -0.00009 -0.00005 0.06721 D22 -3.13426 -0.00001 -0.00017 -0.00004 -0.00021 -3.13447 D23 0.01225 0.00000 -0.00001 0.00005 0.00004 0.01229 D24 -0.00661 0.00000 -0.00001 0.00001 0.00000 -0.00661 D25 3.13990 0.00001 0.00016 0.00010 0.00025 3.14016 D26 3.13427 0.00001 0.00016 0.00004 0.00020 3.13447 D27 -0.01225 0.00000 0.00001 -0.00005 -0.00004 -0.01229 D28 0.00661 0.00000 0.00001 -0.00001 0.00000 0.00661 D29 -3.13991 -0.00001 -0.00015 -0.00010 -0.00024 -3.14016 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000205 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-1.470131D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.098 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0997 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5482 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5042 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0997 -DE/DX = 0.0 ! ! R6 R(4,6) 1.098 -DE/DX = 0.0 ! ! R7 R(4,12) 1.5042 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0919 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3335 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0868 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0885 -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) 1.0868 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.6517 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.611 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.7473 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.1964 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.7736 -DE/DX = 0.0 ! ! A6 A(4,1,7) 112.6707 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.1964 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.611 -DE/DX = 0.0 ! ! A9 A(1,4,12) 112.6706 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.6517 -DE/DX = 0.0 ! ! A11 A(5,4,12) 109.7737 -DE/DX = 0.0 ! ! A12 A(6,4,12) 109.7472 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.7196 -DE/DX = 0.0 ! ! A14 A(1,7,9) 125.2991 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.9769 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.8653 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.6586 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.4755 -DE/DX = 0.0 ! ! A19 A(4,12,13) 115.7196 -DE/DX = 0.0 ! ! A20 A(4,12,14) 125.2992 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9769 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8653 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.6586 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4755 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 64.0661 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -180.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) -57.4837 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -180.0001 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -64.0662 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) 58.4502 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -58.4504 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 57.4835 -DE/DX = 0.0 ! ! D9 D(7,1,4,12) -180.0001 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 176.9217 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -3.8536 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 60.0118 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -120.7635 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -60.6384 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 118.5863 -DE/DX = 0.0 ! ! D16 D(1,4,12,13) 60.6392 -DE/DX = 0.0 ! ! D17 D(1,4,12,14) -118.5859 -DE/DX = 0.0 ! ! D18 D(5,4,12,13) -60.011 -DE/DX = 0.0 ! ! D19 D(5,4,12,14) 120.7639 -DE/DX = 0.0 ! ! D20 D(6,4,12,13) -176.921 -DE/DX = 0.0 ! ! D21 D(6,4,12,14) 3.8539 -DE/DX = 0.0 ! ! D22 D(1,7,9,10) -179.5801 -DE/DX = 0.0 ! ! D23 D(1,7,9,11) 0.7016 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -0.3785 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 179.9032 -DE/DX = 0.0 ! ! D26 D(4,12,14,15) 179.5805 -DE/DX = 0.0 ! ! D27 D(4,12,14,16) -0.7018 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.3785 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.9038 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559536 0.179196 -0.504031 2 1 0 -0.668190 1.270267 -0.561468 3 1 0 -0.244202 -0.159045 -1.501791 4 6 0 0.559509 -0.179199 0.503981 5 1 0 0.244176 0.159043 1.501741 6 1 0 0.668163 -1.270271 0.561418 7 6 0 -1.881221 -0.445185 -0.149200 8 1 0 -1.896387 -1.536482 -0.117322 9 6 0 -2.998438 0.225012 0.135218 10 1 0 -3.923637 -0.284429 0.391536 11 1 0 -3.032093 1.312865 0.118223 12 6 0 1.881193 0.445180 0.149146 13 1 0 1.896363 1.536478 0.117279 14 6 0 2.998408 -0.225018 -0.135280 15 1 0 3.923609 0.284423 -0.391595 16 1 0 3.032062 -1.312871 -0.118289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097972 0.000000 3 H 1.099712 1.762642 0.000000 4 C 1.548159 2.177930 2.160897 0.000000 5 H 2.160898 2.514769 3.059558 1.099712 0.000000 6 H 2.177930 3.082377 2.514769 1.097972 1.762642 7 C 1.504197 2.141071 2.142710 2.540581 2.758262 8 H 2.209132 3.095735 2.558085 2.873962 3.174615 9 C 2.521702 2.647260 3.226935 3.599772 3.519415 10 H 3.512003 3.731385 4.139886 4.485790 4.335883 11 H 2.790331 2.460048 3.544475 3.908282 3.738899 12 C 2.540580 2.772201 2.758258 1.504197 2.142712 13 H 2.873966 2.666176 3.174619 2.209132 2.558082 14 C 3.599768 3.982644 3.519406 2.521703 3.226939 15 H 4.485788 4.699506 4.335879 3.512004 4.139887 16 H 3.908278 4.534410 3.738890 2.790332 3.544480 6 7 8 9 10 6 H 0.000000 7 C 2.772201 0.000000 8 H 2.666172 1.091868 0.000000 9 C 3.982647 1.333503 2.093121 0.000000 10 H 4.699507 2.118892 2.436456 1.086841 0.000000 11 H 4.534414 2.118198 3.076376 1.088506 1.849567 12 C 2.141070 3.877824 4.274120 4.884615 5.855522 13 H 3.095734 4.274124 4.887031 5.067478 6.104369 14 C 2.647260 4.884613 5.067473 6.019789 6.942318 15 H 3.731385 5.855521 6.104365 6.942319 7.906716 16 H 2.460049 4.989407 4.933520 6.228666 7.049778 11 12 13 14 15 11 H 0.000000 12 C 4.989411 0.000000 13 H 4.933527 1.091868 0.000000 14 C 6.228667 1.333504 2.093121 0.000000 15 H 7.049780 2.118892 2.436456 1.086841 0.000000 16 H 6.612444 2.118198 3.076376 1.088506 1.849567 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560285 -0.212105 0.490192 2 1 0 -0.673229 -1.304075 0.470542 3 1 0 -0.243751 0.053674 1.509278 4 6 0 0.560286 0.212104 -0.490198 5 1 0 0.243753 -0.053676 -1.509283 6 1 0 0.673230 1.304074 -0.470547 7 6 0 -1.879463 0.440933 0.180487 8 1 0 -1.890340 1.531811 0.225668 9 6 0 -2.999267 -0.203142 -0.150327 10 1 0 -3.922427 0.326738 -0.369933 11 1 0 -3.037196 -1.289344 -0.210104 12 6 0 1.879464 -0.440932 -0.180488 13 1 0 1.890344 -1.531811 -0.225680 14 6 0 2.999265 0.203143 0.150335 15 1 0 3.922426 -0.326737 0.369937 16 1 0 3.037193 1.289344 0.210115 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2777659 1.3346985 1.3142989 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -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 -0.45810 -0.43916 Alpha occ. eigenvalues -- -0.40101 -0.39954 -0.38021 -0.35061 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01995 0.02741 0.10996 0.11370 0.12810 Alpha virt. eigenvalues -- 0.14704 0.15083 0.15794 0.18784 0.18829 Alpha virt. eigenvalues -- 0.19135 0.20592 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37521 0.37742 0.48795 0.51647 0.53034 Alpha virt. eigenvalues -- 0.53181 0.54843 0.58047 0.60563 0.60757 Alpha virt. eigenvalues -- 0.65083 0.66977 0.67847 0.68782 0.70382 Alpha virt. eigenvalues -- 0.74652 0.76286 0.79369 0.83500 0.84898 Alpha virt. eigenvalues -- 0.86695 0.87553 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95924 0.96569 0.99383 1.10447 Alpha virt. eigenvalues -- 1.17504 1.18907 1.30463 1.30963 1.33676 Alpha virt. eigenvalues -- 1.37829 1.47355 1.48767 1.60922 1.62168 Alpha virt. eigenvalues -- 1.67720 1.71129 1.75442 1.85541 1.90203 Alpha virt. eigenvalues -- 1.91171 1.94113 1.98929 1.99922 2.01708 Alpha virt. eigenvalues -- 2.08911 2.13624 2.20153 2.23354 2.25379 Alpha virt. eigenvalues -- 2.34891 2.35734 2.41828 2.46362 2.51936 Alpha virt. eigenvalues -- 2.59873 2.61719 2.78459 2.78808 2.85135 Alpha virt. eigenvalues -- 2.93633 4.10562 4.12833 4.18608 4.32156 Alpha virt. eigenvalues -- 4.39385 4.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054555 0.367800 0.363114 0.351915 -0.043985 -0.038444 2 H 0.367800 0.597681 -0.035502 -0.038444 -0.004589 0.005349 3 H 0.363114 -0.035502 0.596248 -0.043985 0.006297 -0.004589 4 C 0.351915 -0.038444 -0.043985 5.054555 0.363114 0.367800 5 H -0.043985 -0.004589 0.006297 0.363114 0.596248 -0.035502 6 H -0.038444 0.005349 -0.004589 0.367800 -0.035502 0.597681 7 C 0.388349 -0.037931 -0.032398 -0.041027 0.000499 -0.002063 8 H -0.056902 0.005400 -0.001956 -0.002107 -0.000168 0.004042 9 C -0.032352 -0.006769 0.000818 -0.001593 0.001650 0.000082 10 H 0.004904 0.000054 -0.000207 -0.000103 -0.000051 0.000005 11 H -0.012404 0.007085 0.000154 0.000191 0.000066 0.000020 12 C -0.041027 -0.002063 0.000499 0.388350 -0.032398 -0.037931 13 H -0.002107 0.004042 -0.000168 -0.056902 -0.001956 0.005400 14 C -0.001593 0.000082 0.001650 -0.032352 0.000818 -0.006769 15 H -0.000103 0.000005 -0.000051 0.004904 -0.000207 0.000054 16 H 0.000191 0.000020 0.000066 -0.012404 0.000154 0.007085 7 8 9 10 11 12 1 C 0.388349 -0.056902 -0.032352 0.004904 -0.012404 -0.041027 2 H -0.037931 0.005400 -0.006769 0.000054 0.007085 -0.002063 3 H -0.032398 -0.001956 0.000818 -0.000207 0.000154 0.000499 4 C -0.041027 -0.002107 -0.001593 -0.000103 0.000191 0.388350 5 H 0.000499 -0.000168 0.001650 -0.000051 0.000066 -0.032398 6 H -0.002063 0.004042 0.000082 0.000005 0.000020 -0.037931 7 C 4.770345 0.367102 0.685003 -0.024693 -0.035268 0.003959 8 H 0.367102 0.610168 -0.047491 -0.008205 0.006120 0.000030 9 C 0.685003 -0.047491 5.007048 0.365375 0.368720 -0.000045 10 H -0.024693 -0.008205 0.365375 0.568447 -0.043779 0.000002 11 H -0.035268 0.006120 0.368720 -0.043779 0.574892 -0.000008 12 C 0.003959 0.000030 -0.000045 0.000002 -0.000008 4.770345 13 H 0.000030 0.000006 0.000000 0.000000 0.000000 0.367102 14 C -0.000045 0.000000 -0.000001 0.000000 0.000000 0.685003 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024693 16 H -0.000008 0.000000 0.000000 0.000000 0.000000 -0.035268 13 14 15 16 1 C -0.002107 -0.001593 -0.000103 0.000191 2 H 0.004042 0.000082 0.000005 0.000020 3 H -0.000168 0.001650 -0.000051 0.000066 4 C -0.056902 -0.032352 0.004904 -0.012404 5 H -0.001956 0.000818 -0.000207 0.000154 6 H 0.005400 -0.006769 0.000054 0.007085 7 C 0.000030 -0.000045 0.000002 -0.000008 8 H 0.000006 0.000000 0.000000 0.000000 9 C 0.000000 -0.000001 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.367102 0.685003 -0.024693 -0.035268 13 H 0.610168 -0.047491 -0.008205 0.006120 14 C -0.047491 5.007048 0.365375 0.368720 15 H -0.008205 0.365375 0.568447 -0.043779 16 H 0.006120 0.368720 -0.043779 0.574892 Mulliken charges: 1 1 C -0.301911 2 H 0.137778 3 H 0.150010 4 C -0.301911 5 H 0.150010 6 H 0.137778 7 C -0.041857 8 H 0.123963 9 C -0.340444 10 H 0.138251 11 H 0.134211 12 C -0.041858 13 H 0.123963 14 C -0.340444 15 H 0.138251 16 H 0.134211 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014122 4 C -0.014123 7 C 0.082106 9 C -0.067983 12 C 0.082105 14 C -0.067983 Electronic spatial extent (au): = 926.3090 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= -38.3825 YY= -35.8018 ZZ= -40.5338 XY= -0.1568 XZ= 1.1416 YZ= 0.4386 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1431 YY= 2.4375 ZZ= -2.2944 XY= -0.1568 XZ= 1.1416 YZ= 0.4386 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 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= -1038.5833 YYYY= -100.4454 ZZZZ= -83.7554 XXXY= -8.2899 XXXZ= 27.2986 YYYX= 1.2009 YYYZ= 0.9521 ZZZX= -0.3432 ZZZY= 0.9018 XXYY= -187.1113 XXZZ= -215.9196 YYZZ= -33.4064 XXYZ= 0.2066 YYXZ= 0.4440 ZZXY= -0.0971 N-N= 2.114834117394D+02 E-N=-9.649333772684D+02 KE= 2.322230584431D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RB3LYP|6-31G(d)|C6H10|SHP13|12-Oct -2015|0||# opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafin e||Title Card Required||0,1|C,-0.5595356495,0.1791959169,-0.504030961| H,-0.6681898474,1.2702674014,-0.5614679305|H,-0.2442018952,-0.15904531 04,-1.5017906861|C,0.559508701,-0.1791992068,0.5039810918|H,0.24417574 3,0.1590428739,1.5017408245|H,0.6681625823,-1.2702705971,0.5614184721| C,-1.8812206759,-0.4451845204,-0.1492001912|H,-1.8963869055,-1.5364820 341,-0.1173222727|C,-2.9984377431,0.2250123813,0.1352176973|H,-3.92363 72192,-0.284428659,0.3915364328|H,-3.0320933538,1.3128653585,0.1182233 316|C,1.8811933581,0.4451798373,0.1491460349|H,1.8963628629,1.53647761 91,0.1172794138|C,2.9984079641,-0.2250176689,-0.1352804919|H,3.9236086 819,0.2844232893,-0.3915950064|H,3.0320623863,-1.3128707009,-0.1182893 39||Version=EM64W-G09RevD.01|State=1-A|HF=-234.6117117|RMSD=7.531e-009 |RMSF=1.236e-005|Dipole=0.0000018,0.0000002,0.0000038|Quadrupole=-0.10 57102,1.8401707,-1.7344605,0.0640747,-0.8543591,0.0786787|PG=C01 [X(C6 H10)]||@ VIRTUE IS LEARNED AT YOUR MOTHER'S KNEE, VICES ARE PICKED UP AT SOME OTHER JOINT. Job cpu time: 0 days 0 hours 2 minutes 4.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 12 15:10:55 2015.