Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13868. 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 01-Feb-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\anti2_3input_631G.chk Default route: MaxDisk=10GB -------------------------------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine -------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ react_anti2(631G*) ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.54386 0.16961 0.52744 H -0.64934 1.24659 0.60286 H -0.20999 -0.19796 1.49277 C 0.54388 -0.16962 -0.52752 H 0.64937 -1.2466 -0.60294 H 0.21002 0.19795 -1.49286 C 1.87025 0.45418 -0.16904 H 1.89032 1.53092 -0.16522 C 2.95629 -0.21898 0.14653 H 2.97487 -1.29344 0.15391 H 3.873 0.27447 0.40788 C -1.87023 -0.45418 0.16899 H -1.89029 -1.53092 0.1651 C -2.95633 0.21898 -0.14641 H -2.97494 1.29345 -0.15367 H -3.87304 -0.27446 -0.40774 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) 1.0856 estimate D2E/DX2 ! ! R3 R(1,4) 1.5528 estimate D2E/DX2 ! ! R4 R(1,12) 1.5089 estimate D2E/DX2 ! ! R5 R(4,5) 1.0848 estimate D2E/DX2 ! ! R6 R(4,6) 1.0856 estimate D2E/DX2 ! ! R7 R(4,7) 1.5089 estimate D2E/DX2 ! ! R8 R(7,8) 1.0769 estimate D2E/DX2 ! ! R9 R(7,9) 1.3161 estimate D2E/DX2 ! ! R10 R(9,10) 1.0747 estimate D2E/DX2 ! ! R11 R(9,11) 1.0734 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) 1.0747 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.7132 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4056 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.967 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.3447 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.9745 estimate D2E/DX2 ! ! A6 A(4,1,12) 111.3491 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4056 estimate D2E/DX2 ! ! A8 A(1,4,6) 108.3452 estimate D2E/DX2 ! ! A9 A(1,4,7) 111.3476 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.7136 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.9669 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.9752 estimate D2E/DX2 ! ! A13 A(4,7,8) 115.503 estimate D2E/DX2 ! ! A14 A(4,7,9) 124.8098 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.6791 estimate D2E/DX2 ! ! A16 A(7,9,10) 121.8224 estimate D2E/DX2 ! ! A17 A(7,9,11) 121.8691 estimate D2E/DX2 ! ! A18 A(10,9,11) 116.3083 estimate D2E/DX2 ! ! A19 A(1,12,13) 115.5032 estimate D2E/DX2 ! ! A20 A(1,12,14) 124.81 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6789 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8225 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8691 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3082 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9993 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -62.8284 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 58.2371 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 62.8278 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -179.9999 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -58.9344 estimate D2E/DX2 ! ! D7 D(12,1,4,5) -58.2375 estimate D2E/DX2 ! ! D8 D(12,1,4,6) 58.9348 estimate D2E/DX2 ! ! D9 D(12,1,4,7) -179.9997 estimate D2E/DX2 ! ! D10 D(2,1,12,13) -174.2656 estimate D2E/DX2 ! ! D11 D(2,1,12,14) 6.7681 estimate D2E/DX2 ! ! D12 D(3,1,12,13) -55.8095 estimate D2E/DX2 ! ! D13 D(3,1,12,14) 125.2242 estimate D2E/DX2 ! ! D14 D(4,1,12,13) 64.2977 estimate D2E/DX2 ! ! D15 D(4,1,12,14) -114.6687 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -64.3026 estimate D2E/DX2 ! ! D17 D(1,4,7,9) 114.6603 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 174.2617 estimate D2E/DX2 ! ! D19 D(5,4,7,9) -6.7754 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 55.8048 estimate D2E/DX2 ! ! D21 D(6,4,7,9) -125.2324 estimate D2E/DX2 ! ! D22 D(4,7,9,10) 1.0767 estimate D2E/DX2 ! ! D23 D(4,7,9,11) -179.1072 estimate D2E/DX2 ! ! D24 D(8,7,9,10) 179.9993 estimate D2E/DX2 ! ! D25 D(8,7,9,11) -0.1846 estimate D2E/DX2 ! ! D26 D(1,12,14,15) -1.0758 estimate D2E/DX2 ! ! D27 D(1,12,14,16) 179.1077 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9981 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.1816 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 -0.543859 0.169612 0.527437 2 1 0 -0.649342 1.246591 0.602859 3 1 0 -0.209992 -0.197964 1.492772 4 6 0 0.543882 -0.169621 -0.527523 5 1 0 0.649373 -1.246599 -0.602936 6 1 0 0.210024 0.197952 -1.492861 7 6 0 1.870245 0.454185 -0.169041 8 1 0 1.890316 1.530919 -0.165219 9 6 0 2.956294 -0.218976 0.146533 10 1 0 2.974874 -1.293442 0.153905 11 1 0 3.872996 0.274474 0.407883 12 6 0 -1.870232 -0.454184 0.168992 13 1 0 -1.890294 -1.530919 0.165100 14 6 0 -2.956327 0.218984 -0.146414 15 1 0 -2.974936 1.293450 -0.153674 16 1 0 -3.873039 -0.274461 -0.407738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084758 0.000000 3 H 1.085565 1.752630 0.000000 4 C 1.552803 2.169608 2.156553 0.000000 5 H 2.169608 3.058856 2.496024 1.084757 0.000000 6 H 2.156559 2.496036 3.040916 1.085564 1.752633 7 C 2.528628 2.751737 2.741224 1.508934 2.138097 8 H 2.873698 2.668454 3.185792 2.199088 3.073458 9 C 3.542196 3.918766 3.440664 2.505298 2.634311 10 H 3.829039 4.448401 3.624364 2.763520 2.446008 11 H 4.419717 4.629748 4.250997 3.486432 3.705019 12 C 1.508930 2.138095 2.138794 2.528647 2.751764 13 H 2.199086 3.073460 2.522478 2.873686 2.668451 14 C 2.505297 2.634306 3.225388 3.542276 3.918854 15 H 2.763523 2.446002 3.546832 3.829154 4.448517 16 H 3.486430 3.705014 4.127433 4.419789 4.629835 6 7 8 9 10 6 H 0.000000 7 C 2.138806 0.000000 8 H 2.522463 1.076929 0.000000 9 C 3.225436 1.316143 2.072590 0.000000 10 H 3.546899 2.092534 3.042224 1.074653 0.000000 11 H 4.127475 2.091925 2.416221 1.073378 1.824689 12 C 2.741259 3.864010 4.265449 4.832306 4.917280 13 H 3.185776 4.265436 4.876165 5.021051 4.870974 14 C 3.440805 4.832352 5.021103 5.936051 6.128358 15 H 3.624570 4.917356 4.871058 6.128380 6.495141 16 H 4.251126 5.794240 6.044376 6.852013 6.946056 11 12 13 14 15 11 H 0.000000 12 C 5.794194 0.000000 13 H 6.044328 1.076929 0.000000 14 C 6.852005 1.316144 2.072589 0.000000 15 H 6.946066 2.092536 3.042224 1.074652 0.000000 16 H 7.808178 2.091926 2.416218 1.073378 1.824688 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 0.543859 0.169612 -0.527437 2 1 0 0.649342 1.246591 -0.602859 3 1 0 0.209992 -0.197964 -1.492772 4 6 0 -0.543882 -0.169621 0.527523 5 1 0 -0.649373 -1.246599 0.602936 6 1 0 -0.210024 0.197952 1.492861 7 6 0 -1.870245 0.454185 0.169041 8 1 0 -1.890316 1.530919 0.165219 9 6 0 -2.956294 -0.218976 -0.146533 10 1 0 -2.974874 -1.293442 -0.153905 11 1 0 -3.872996 0.274474 -0.407883 12 6 0 1.870232 -0.454184 -0.168992 13 1 0 1.890294 -1.530919 -0.165100 14 6 0 2.956327 0.218984 0.146414 15 1 0 2.974936 1.293450 0.153674 16 1 0 3.873039 -0.274461 0.407738 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9048524 1.3638587 1.3466368 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 213.0944951362 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) = -234.609554669 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 -10.18231 -10.17030 Alpha occ. eigenvalues -- -10.17030 -0.81016 -0.77125 -0.71179 -0.63158 Alpha occ. eigenvalues -- -0.55833 -0.54967 -0.47882 -0.46003 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40158 -0.38037 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32614 -0.26175 -0.24779 Alpha virt. eigenvalues -- 0.02333 0.03336 0.11078 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15106 0.15612 0.16311 0.19169 0.19232 Alpha virt. eigenvalues -- 0.19683 0.20899 0.24100 0.29672 0.31577 Alpha virt. eigenvalues -- 0.37757 0.38180 0.48663 0.50989 0.53037 Alpha virt. eigenvalues -- 0.53214 0.54911 0.58119 0.60413 0.60608 Alpha virt. eigenvalues -- 0.65290 0.67156 0.68469 0.69643 0.70105 Alpha virt. eigenvalues -- 0.75212 0.76898 0.79559 0.84319 0.85744 Alpha virt. eigenvalues -- 0.87448 0.88792 0.90952 0.91332 0.94481 Alpha virt. eigenvalues -- 0.94559 0.96765 0.97902 1.00198 1.11372 Alpha virt. eigenvalues -- 1.18437 1.19742 1.31242 1.32496 1.34806 Alpha virt. eigenvalues -- 1.37440 1.47138 1.49152 1.60031 1.61916 Alpha virt. eigenvalues -- 1.68263 1.71865 1.75976 1.84560 1.91062 Alpha virt. eigenvalues -- 1.92667 1.95286 2.00600 2.00714 2.02945 Alpha virt. eigenvalues -- 2.10829 2.14553 2.21389 2.25218 2.26405 Alpha virt. eigenvalues -- 2.37024 2.38051 2.43403 2.47891 2.51596 Alpha virt. eigenvalues -- 2.61160 2.64066 2.79175 2.80635 2.87305 Alpha virt. eigenvalues -- 2.94869 4.11922 4.14381 4.19009 4.33367 Alpha virt. eigenvalues -- 4.40024 4.51779 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051647 0.369322 0.364683 0.355117 -0.038308 -0.043128 2 H 0.369322 0.594863 -0.035781 -0.038309 0.005538 -0.004714 3 H 0.364683 -0.035781 0.592119 -0.043130 -0.004714 0.006383 4 C 0.355117 -0.038309 -0.043130 5.051647 0.369322 0.364683 5 H -0.038308 0.005538 -0.004714 0.369322 0.594862 -0.035782 6 H -0.043128 -0.004714 0.006383 0.364683 -0.035782 0.592118 7 C -0.043171 -0.002162 0.000363 0.389207 -0.037336 -0.031321 8 H -0.001887 0.003953 -0.000183 -0.057386 0.005549 -0.002380 9 C -0.002433 0.000078 0.002030 -0.032577 -0.007218 0.001489 10 H 0.000234 0.000025 0.000101 -0.013611 0.007239 0.000174 11 H -0.000113 0.000005 -0.000066 0.005338 0.000047 -0.000224 12 C 0.389207 -0.037337 -0.031323 -0.043168 -0.002162 0.000363 13 H -0.057387 0.005549 -0.002380 -0.001888 0.003953 -0.000183 14 C -0.032576 -0.007218 0.001488 -0.002431 0.000078 0.002029 15 H -0.013611 0.007240 0.000174 0.000234 0.000025 0.000100 16 H 0.005338 0.000047 -0.000224 -0.000113 0.000005 -0.000066 7 8 9 10 11 12 1 C -0.043171 -0.001887 -0.002433 0.000234 -0.000113 0.389207 2 H -0.002162 0.003953 0.000078 0.000025 0.000005 -0.037337 3 H 0.000363 -0.000183 0.002030 0.000101 -0.000066 -0.031323 4 C 0.389207 -0.057386 -0.032577 -0.013611 0.005338 -0.043168 5 H -0.037336 0.005549 -0.007218 0.007239 0.000047 -0.002162 6 H -0.031321 -0.002380 0.001489 0.000174 -0.000224 0.000363 7 C 4.758322 0.368938 0.696097 -0.035491 -0.024939 0.004244 8 H 0.368938 0.610592 -0.049097 0.006652 -0.008986 0.000007 9 C 0.696097 -0.049097 4.993767 0.370516 0.366702 -0.000024 10 H -0.035491 0.006652 0.370516 0.575950 -0.045749 -0.000013 11 H -0.024939 -0.008986 0.366702 -0.045749 0.570542 0.000002 12 C 0.004244 0.000007 -0.000024 -0.000013 0.000002 4.758319 13 H 0.000007 0.000006 0.000001 0.000000 0.000000 0.368938 14 C -0.000024 0.000001 -0.000002 0.000000 0.000000 0.696096 15 H -0.000013 0.000000 0.000000 0.000000 0.000000 -0.035490 16 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024938 13 14 15 16 1 C -0.057387 -0.032576 -0.013611 0.005338 2 H 0.005549 -0.007218 0.007240 0.000047 3 H -0.002380 0.001488 0.000174 -0.000224 4 C -0.001888 -0.002431 0.000234 -0.000113 5 H 0.003953 0.000078 0.000025 0.000005 6 H -0.000183 0.002029 0.000100 -0.000066 7 C 0.000007 -0.000024 -0.000013 0.000002 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 0.368938 0.696096 -0.035490 -0.024938 13 H 0.610594 -0.049097 0.006652 -0.008986 14 C -0.049097 4.993770 0.370516 0.366701 15 H 0.006652 0.370516 0.575950 -0.045749 16 H -0.008986 0.366701 -0.045749 0.570542 Mulliken charges: 1 1 C -0.302936 2 H 0.138901 3 H 0.150461 4 C -0.302937 5 H 0.138901 6 H 0.150459 7 C -0.042726 8 H 0.124221 9 C -0.339330 10 H 0.133972 11 H 0.137439 12 C -0.042723 13 H 0.124220 14 C -0.339332 15 H 0.133972 16 H 0.137438 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013575 4 C -0.013577 7 C 0.081495 9 C -0.067919 12 C 0.081497 14 C -0.067922 Electronic spatial extent (au): = 908.1900 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= -38.4334 YY= -35.6271 ZZ= -40.3329 XY= -0.1193 XZ= 1.2070 YZ= 0.2608 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3023 YY= 2.5041 ZZ= -2.2018 XY= -0.1193 XZ= 1.2070 YZ= 0.2608 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0008 YYY= 0.0000 ZZZ= 0.0003 XYY= 0.0000 XXY= 0.0003 XXZ= -0.0009 XZZ= -0.0004 YZZ= 0.0000 YYZ= -0.0001 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.9345 YYYY= -98.7766 ZZZZ= -86.3377 XXXY= -6.2937 XXXZ= 27.8194 YYYX= 0.9405 YYYZ= 0.2293 ZZZX= -0.0998 ZZZY= 1.1446 XXYY= -182.6389 XXZZ= -209.6631 YYZZ= -33.1644 XXYZ= -1.1659 YYXZ= 0.2597 ZZXY= -0.1612 N-N= 2.130944951362D+02 E-N=-9.683894112571D+02 KE= 2.325011509226D+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 -0.003615591 -0.008494320 -0.012492557 2 1 -0.000990482 0.008113602 0.001394162 3 1 0.002815522 -0.002108072 0.007744063 4 6 0.003616448 0.008495305 0.012494861 5 1 0.000990305 -0.008113954 -0.001394309 6 1 -0.002815021 0.002108132 -0.007744360 7 6 -0.019029618 -0.001585629 -0.007167128 8 1 0.000421555 0.010240880 0.000312086 9 6 0.010347518 -0.004739058 0.002948674 10 1 0.000140070 -0.010010570 -0.000033337 11 1 0.008655086 0.004422456 0.002541761 12 6 0.019026328 0.001585328 0.007165952 13 1 -0.000420568 -0.010240562 -0.000314588 14 6 -0.010346402 0.004738256 -0.002948222 15 1 -0.000139809 0.010010652 0.000033346 16 1 -0.008655341 -0.004422446 -0.002540405 ------------------------------------------------------------------- Cartesian Forces: Max 0.019029618 RMS 0.007196308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022386473 RMS 0.005330719 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 0.00648 0.01715 0.01715 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04206 0.05449 0.05449 0.09092 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 0.27414 0.31458 0.31458 Eigenvalues --- 0.35330 0.35330 0.35426 0.35426 0.36368 Eigenvalues --- 0.36368 0.36648 0.36648 0.36806 0.36806 Eigenvalues --- 0.62902 0.62902 RFO step: Lambda=-4.26419150D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02373728 RMS(Int)= 0.00008872 Iteration 2 RMS(Cart)= 0.00009168 RMS(Int)= 0.00001739 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04990 0.00825 0.00000 0.02301 0.02301 2.07290 R2 2.05142 0.00847 0.00000 0.02368 0.02368 2.07510 R3 2.93437 0.00012 0.00000 0.00043 0.00043 2.93481 R4 2.85146 -0.00055 0.00000 -0.00173 -0.00173 2.84974 R5 2.04989 0.00825 0.00000 0.02301 0.02301 2.07290 R6 2.05142 0.00847 0.00000 0.02368 0.02368 2.07510 R7 2.85147 -0.00055 0.00000 -0.00174 -0.00174 2.84974 R8 2.03510 0.01025 0.00000 0.02785 0.02785 2.06295 R9 2.48715 0.02239 0.00000 0.03535 0.03535 2.52250 R10 2.03080 0.01001 0.00000 0.02700 0.02700 2.05780 R11 2.02839 0.01004 0.00000 0.02698 0.02698 2.05537 R12 2.03510 0.01025 0.00000 0.02785 0.02785 2.06295 R13 2.48715 0.02238 0.00000 0.03535 0.03535 2.52250 R14 2.03080 0.01001 0.00000 0.02700 0.02700 2.05780 R15 2.02839 0.01004 0.00000 0.02697 0.02697 2.05537 A1 1.87995 -0.00008 0.00000 -0.00968 -0.00969 1.87026 A2 1.90949 -0.00024 0.00000 0.00243 0.00240 1.91189 A3 1.91929 -0.00119 0.00000 -0.00425 -0.00432 1.91497 A4 1.89097 -0.00106 0.00000 -0.00487 -0.00489 1.88608 A5 1.91942 -0.00057 0.00000 -0.00075 -0.00076 1.91866 A6 1.94341 0.00303 0.00000 0.01628 0.01624 1.95965 A7 1.90949 -0.00024 0.00000 0.00243 0.00240 1.91189 A8 1.89098 -0.00106 0.00000 -0.00488 -0.00489 1.88609 A9 1.94338 0.00303 0.00000 0.01629 0.01626 1.95964 A10 1.87996 -0.00007 0.00000 -0.00968 -0.00970 1.87026 A11 1.91928 -0.00119 0.00000 -0.00424 -0.00431 1.91497 A12 1.91943 -0.00057 0.00000 -0.00076 -0.00077 1.91866 A13 2.01591 -0.00050 0.00000 -0.00174 -0.00174 2.01417 A14 2.17834 0.00159 0.00000 0.00708 0.00708 2.18542 A15 2.08880 -0.00109 0.00000 -0.00539 -0.00539 2.08341 A16 2.12620 -0.00023 0.00000 -0.00140 -0.00140 2.12480 A17 2.12702 0.00034 0.00000 0.00206 0.00206 2.12908 A18 2.02996 -0.00011 0.00000 -0.00066 -0.00066 2.02930 A19 2.01591 -0.00050 0.00000 -0.00174 -0.00174 2.01417 A20 2.17834 0.00159 0.00000 0.00708 0.00708 2.18543 A21 2.08879 -0.00109 0.00000 -0.00539 -0.00539 2.08340 A22 2.12620 -0.00023 0.00000 -0.00140 -0.00140 2.12480 A23 2.12702 0.00034 0.00000 0.00206 0.00206 2.12907 A24 2.02996 -0.00011 0.00000 -0.00066 -0.00066 2.02930 D1 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D2 -1.09656 -0.00082 0.00000 -0.01299 -0.01301 -1.10957 D3 1.01643 -0.00033 0.00000 -0.00699 -0.00703 1.00940 D4 1.09655 0.00082 0.00000 0.01299 0.01300 1.10956 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02860 0.00049 0.00000 0.00599 0.00597 -1.02263 D7 -1.01644 0.00033 0.00000 0.00699 0.00703 -1.00941 D8 1.02861 -0.00049 0.00000 -0.00601 -0.00598 1.02262 D9 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D10 -3.04151 0.00054 0.00000 -0.00382 -0.00383 -3.04534 D11 0.11813 0.00060 0.00000 -0.00098 -0.00099 0.11713 D12 -0.97406 -0.00063 0.00000 -0.01874 -0.01874 -0.99280 D13 2.18557 -0.00056 0.00000 -0.01590 -0.01590 2.16967 D14 1.12221 -0.00036 0.00000 -0.01481 -0.01480 1.10740 D15 -2.00135 -0.00030 0.00000 -0.01198 -0.01196 -2.01331 D16 -1.12229 0.00036 0.00000 0.01482 0.01481 -1.10748 D17 2.00120 0.00030 0.00000 0.01203 0.01201 2.01321 D18 3.04144 -0.00054 0.00000 0.00381 0.00383 3.04527 D19 -0.11825 -0.00060 0.00000 0.00102 0.00103 -0.11722 D20 0.97398 0.00063 0.00000 0.01874 0.01874 0.99272 D21 -2.18572 0.00056 0.00000 0.01595 0.01595 -2.16977 D22 0.01879 0.00011 0.00000 0.00355 0.00355 0.02235 D23 -3.12601 0.00009 0.00000 0.00311 0.00310 -3.12291 D24 3.14158 0.00005 0.00000 0.00070 0.00070 -3.14091 D25 -0.00322 0.00003 0.00000 0.00025 0.00025 -0.00297 D26 -0.01878 -0.00010 0.00000 -0.00355 -0.00355 -0.02233 D27 3.12602 -0.00009 0.00000 -0.00310 -0.00310 3.12292 D28 3.14156 -0.00005 0.00000 -0.00065 -0.00065 3.14091 D29 0.00317 -0.00003 0.00000 -0.00020 -0.00020 0.00297 Item Value Threshold Converged? Maximum Force 0.022386 0.000450 NO RMS Force 0.005331 0.000300 NO Maximum Displacement 0.078373 0.001800 NO RMS Displacement 0.023703 0.001200 NO Predicted change in Energy=-2.159220D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551342 0.169025 0.520002 2 1 0 -0.661022 1.257685 0.597784 3 1 0 -0.216894 -0.193776 1.500986 4 6 0 0.551354 -0.169035 -0.520039 5 1 0 0.661040 -1.257695 -0.597815 6 1 0 0.216908 0.193762 -1.501026 7 6 0 1.879453 0.452298 -0.167603 8 1 0 1.898207 1.543767 -0.158660 9 6 0 2.986842 -0.224096 0.145453 10 1 0 3.011657 -1.312751 0.148263 11 1 0 3.914470 0.279261 0.408373 12 6 0 -1.879447 -0.452297 0.167574 13 1 0 -1.898191 -1.543766 0.158554 14 6 0 -2.986862 0.224105 -0.145374 15 1 0 -3.011691 1.312760 -0.148110 16 1 0 -3.914496 -0.279246 -0.408283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096932 0.000000 3 H 1.098095 1.766286 0.000000 4 C 1.553032 2.180577 2.162258 0.000000 5 H 2.180577 3.082927 2.511505 1.096932 0.000000 6 H 2.162261 2.511513 3.057850 1.098094 1.766287 7 C 2.542009 2.772810 2.756134 1.508016 2.143289 8 H 2.889773 2.683971 3.201115 2.208688 3.093805 9 C 3.579606 3.963230 3.478838 2.525374 2.651439 10 H 3.876702 4.505306 3.674984 2.794245 2.466793 11 H 4.468567 4.682768 4.299504 3.517594 3.736235 12 C 1.508015 2.143287 2.146836 2.542016 2.772826 13 H 2.208687 3.093807 2.539952 2.889748 2.683950 14 C 2.525374 2.651435 3.249285 3.579652 3.963284 15 H 2.794247 2.466787 3.577718 3.876769 4.505377 16 H 3.517593 3.736232 4.162316 4.468607 4.682821 6 7 8 9 10 6 H 0.000000 7 C 2.146838 0.000000 8 H 2.539926 1.091667 0.000000 9 C 3.249312 1.334849 2.098321 0.000000 10 H 3.577759 2.120626 3.081180 1.088942 0.000000 11 H 4.162340 2.122023 2.446593 1.087653 1.848575 12 C 2.756143 3.880717 4.285017 4.871687 4.966252 13 H 3.201070 4.285002 4.903685 5.060162 4.915290 14 C 3.478916 4.871713 5.060197 5.997550 6.199224 15 H 3.675104 4.966293 4.915341 6.199234 6.577376 16 H 4.299573 5.844906 6.096984 6.923737 7.024918 11 12 13 14 15 11 H 0.000000 12 C 5.844881 0.000000 13 H 6.096955 1.091668 0.000000 14 C 6.923732 1.334849 2.098320 0.000000 15 H 7.024920 2.120626 3.081179 1.088942 0.000000 16 H 7.891233 2.122023 2.446590 1.087653 1.848575 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 0.551580 0.170326 -0.519321 2 1 0 0.663414 1.259113 -0.592098 3 1 0 0.216227 -0.187276 -1.501904 4 6 0 -0.551593 -0.170336 0.519364 5 1 0 -0.663433 -1.259123 0.592135 6 1 0 -0.216242 0.187261 1.501950 7 6 0 -1.878517 0.455261 0.170060 8 1 0 -1.895099 1.546795 0.166160 9 6 0 -2.987310 -0.217473 -0.145898 10 1 0 -3.014295 -1.306053 -0.153729 11 1 0 -3.913982 0.288938 -0.406310 12 6 0 1.878511 -0.455260 -0.170025 13 1 0 1.895081 -1.546795 -0.166048 14 6 0 2.987329 0.217482 0.145826 15 1 0 3.014328 1.306062 0.153583 16 1 0 3.914007 -0.288923 0.406226 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8667406 1.3407204 1.3226064 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 211.4161175878 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\jas213\Desktop\comp TS\anti2_3input_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002235 0.000011 0.000669 Ang= -0.27 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) = -234.611618630 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 -0.001036819 -0.001730755 -0.002975095 2 1 0.000190587 0.000442470 0.000371545 3 1 -0.000044038 0.000275632 0.000770289 4 6 0.001037221 0.001731318 0.002975545 5 1 -0.000190680 -0.000442562 -0.000371405 6 1 0.000043958 -0.000275696 -0.000770580 7 6 -0.000946572 -0.001797754 -0.000343226 8 1 0.000667228 0.000003416 0.000383171 9 6 -0.000551832 0.000963514 -0.000252406 10 1 -0.000346822 0.000285216 -0.000038614 11 1 -0.000526914 0.000035786 -0.000313403 12 6 0.000945860 0.001797234 0.000343319 13 1 -0.000667115 -0.000003394 -0.000382905 14 6 0.000552213 -0.000963440 0.000251531 15 1 0.000346789 -0.000285188 0.000038797 16 1 0.000526937 -0.000035799 0.000313436 ------------------------------------------------------------------- Cartesian Forces: Max 0.002975545 RMS 0.000928234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001975319 RMS 0.000581769 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= 1.13D-01 DXNew= 5.0454D-01 3.3759D-01 Trust test= 9.56D-01 RLast= 1.13D-01 DXMaxT set to 3.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00645 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04089 0.05359 0.05417 0.09242 0.09253 Eigenvalues --- 0.12787 0.12804 0.15913 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.21834 0.21956 Eigenvalues --- 0.22001 0.22005 0.27321 0.30854 0.31458 Eigenvalues --- 0.34859 0.35330 0.35393 0.35426 0.36368 Eigenvalues --- 0.36371 0.36648 0.36699 0.36806 0.37723 Eigenvalues --- 0.62902 0.67120 RFO step: Lambda=-9.94803529D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01777. Iteration 1 RMS(Cart)= 0.00897909 RMS(Int)= 0.00003486 Iteration 2 RMS(Cart)= 0.00004782 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07290 0.00045 -0.00041 0.00211 0.00170 2.07461 R2 2.07510 0.00058 -0.00042 0.00252 0.00210 2.07720 R3 2.93481 -0.00154 -0.00001 -0.00549 -0.00550 2.92931 R4 2.84974 -0.00184 0.00003 -0.00582 -0.00579 2.84395 R5 2.07290 0.00045 -0.00041 0.00211 0.00170 2.07461 R6 2.07510 0.00058 -0.00042 0.00253 0.00210 2.07720 R7 2.84974 -0.00184 0.00003 -0.00582 -0.00579 2.84395 R8 2.06295 0.00002 -0.00050 0.00111 0.00062 2.06357 R9 2.52250 -0.00198 -0.00063 -0.00173 -0.00236 2.52014 R10 2.05780 -0.00029 -0.00048 0.00024 -0.00024 2.05757 R11 2.05537 -0.00051 -0.00048 -0.00033 -0.00081 2.05456 R12 2.06295 0.00002 -0.00049 0.00111 0.00062 2.06357 R13 2.52250 -0.00198 -0.00063 -0.00173 -0.00236 2.52014 R14 2.05780 -0.00029 -0.00048 0.00024 -0.00024 2.05757 R15 2.05537 -0.00051 -0.00048 -0.00033 -0.00081 2.05456 A1 1.87026 -0.00024 0.00017 -0.00541 -0.00524 1.86502 A2 1.91189 -0.00009 -0.00004 0.00031 0.00026 1.91215 A3 1.91497 0.00003 0.00008 0.00122 0.00129 1.91626 A4 1.88608 0.00012 0.00009 0.00117 0.00126 1.88734 A5 1.91866 -0.00021 0.00001 -0.00111 -0.00110 1.91756 A6 1.95965 0.00037 -0.00029 0.00339 0.00310 1.96275 A7 1.91189 -0.00009 -0.00004 0.00031 0.00026 1.91215 A8 1.88609 0.00012 0.00009 0.00117 0.00125 1.88734 A9 1.95964 0.00037 -0.00029 0.00340 0.00311 1.96275 A10 1.87026 -0.00024 0.00017 -0.00541 -0.00524 1.86502 A11 1.91497 0.00003 0.00008 0.00122 0.00129 1.91627 A12 1.91866 -0.00021 0.00001 -0.00111 -0.00110 1.91756 A13 2.01417 0.00077 0.00003 0.00465 0.00468 2.01885 A14 2.18542 0.00000 -0.00013 0.00030 0.00017 2.18560 A15 2.08341 -0.00077 0.00010 -0.00490 -0.00480 2.07860 A16 2.12480 -0.00025 0.00002 -0.00161 -0.00159 2.12321 A17 2.12908 -0.00019 -0.00004 -0.00107 -0.00111 2.12796 A18 2.02930 0.00044 0.00001 0.00268 0.00269 2.03199 A19 2.01417 0.00077 0.00003 0.00465 0.00468 2.01885 A20 2.18543 0.00000 -0.00013 0.00030 0.00017 2.18560 A21 2.08340 -0.00077 0.00010 -0.00489 -0.00480 2.07860 A22 2.12480 -0.00025 0.00002 -0.00161 -0.00159 2.12321 A23 2.12907 -0.00019 -0.00004 -0.00107 -0.00111 2.12796 A24 2.02930 0.00044 0.00001 0.00268 0.00269 2.03199 D1 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.10957 -0.00027 0.00023 -0.00562 -0.00539 -1.11496 D3 1.00940 -0.00022 0.00012 -0.00407 -0.00395 1.00545 D4 1.10956 0.00027 -0.00023 0.00563 0.00540 1.11495 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02263 0.00005 -0.00011 0.00155 0.00145 -1.02118 D7 -1.00941 0.00022 -0.00012 0.00408 0.00395 -1.00546 D8 1.02262 -0.00005 0.00011 -0.00155 -0.00145 1.02118 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.04534 0.00010 0.00007 -0.01108 -0.01101 -3.05635 D11 0.11713 0.00005 0.00002 -0.01430 -0.01428 0.10285 D12 -0.99280 -0.00030 0.00033 -0.01760 -0.01726 -1.01006 D13 2.16967 -0.00035 0.00028 -0.02082 -0.02054 2.14913 D14 1.10740 -0.00005 0.00026 -0.01464 -0.01438 1.09303 D15 -2.01331 -0.00010 0.00021 -0.01786 -0.01765 -2.03096 D16 -1.10748 0.00005 -0.00026 0.01467 0.01440 -1.09308 D17 2.01321 0.00010 -0.00021 0.01789 0.01769 2.03090 D18 3.04527 -0.00010 -0.00007 0.01110 0.01103 3.05629 D19 -0.11722 -0.00005 -0.00002 0.01433 0.01431 -0.10291 D20 0.99272 0.00030 -0.00033 0.01763 0.01729 1.01001 D21 -2.16977 0.00035 -0.00028 0.02085 0.02057 -2.14919 D22 0.02235 -0.00008 -0.00006 -0.00314 -0.00320 0.01914 D23 -3.12291 -0.00017 -0.00006 -0.00590 -0.00595 -3.12886 D24 -3.14091 -0.00001 -0.00001 0.00031 0.00029 -3.14062 D25 -0.00297 -0.00010 0.00000 -0.00245 -0.00246 -0.00543 D26 -0.02233 0.00008 0.00006 0.00313 0.00319 -0.01913 D27 3.12292 0.00017 0.00006 0.00590 0.00595 3.12887 D28 3.14091 0.00001 0.00001 -0.00031 -0.00029 3.14062 D29 0.00297 0.00010 0.00000 0.00246 0.00247 0.00543 Item Value Threshold Converged? Maximum Force 0.001975 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.025876 0.001800 NO RMS Displacement 0.008980 0.001200 NO Predicted change in Energy=-5.129898D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.554030 0.171491 0.514147 2 1 0 -0.662808 1.261465 0.587384 3 1 0 -0.226163 -0.183200 1.501545 4 6 0 0.554036 -0.171497 -0.514165 5 1 0 0.662818 -1.261471 -0.587397 6 1 0 0.226169 0.183191 -1.501564 7 6 0 1.878307 0.450260 -0.161165 8 1 0 1.899049 1.541936 -0.144967 9 6 0 2.988050 -0.224005 0.142696 10 1 0 3.014381 -1.312496 0.138749 11 1 0 3.915175 0.281467 0.401532 12 6 0 -1.878304 -0.450259 0.161149 13 1 0 -1.899038 -1.541935 0.144896 14 6 0 -2.988063 0.224010 -0.142644 15 1 0 -3.014404 1.312501 -0.138645 16 1 0 -3.915191 -0.281458 -0.401474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097834 0.000000 3 H 1.099208 1.764485 0.000000 4 C 1.550122 2.178876 2.161465 0.000000 5 H 2.178875 3.082629 2.513291 1.097834 0.000000 6 H 2.161467 2.513297 3.059005 1.099208 1.764486 7 C 2.539690 2.770495 2.755843 1.504953 2.142221 8 H 2.886200 2.679200 3.194311 2.209348 3.095659 9 C 3.583395 3.966501 3.489885 2.521635 2.648788 10 H 3.882873 4.510905 3.692376 2.789529 2.461654 11 H 4.471976 4.685388 4.310060 3.512966 3.733157 12 C 1.504952 2.142220 2.144190 2.539692 2.770503 13 H 2.209348 3.095660 2.546599 2.886180 2.679182 14 C 2.521636 2.648785 3.239949 3.583423 3.966533 15 H 2.789530 2.461651 3.563935 3.882915 4.510950 16 H 3.512966 3.733155 4.152116 4.472000 4.685420 6 7 8 9 10 6 H 0.000000 7 C 2.144191 0.000000 8 H 2.546581 1.091993 0.000000 9 C 3.239967 1.333602 2.094569 0.000000 10 H 3.563963 2.118472 3.077701 1.088817 0.000000 11 H 4.152132 2.119894 2.439714 1.087225 1.849649 12 C 2.755845 3.876461 4.281466 4.871645 4.968130 13 H 3.194275 4.281454 4.900994 5.061676 4.918776 14 C 3.489931 4.871661 5.061699 5.999671 6.202368 15 H 3.692452 4.968157 4.918811 6.202375 6.581322 16 H 4.310100 5.844466 6.098849 6.924894 7.026653 11 12 13 14 15 11 H 0.000000 12 C 5.844451 0.000000 13 H 6.098829 1.091993 0.000000 14 C 6.924891 1.333602 2.094568 0.000000 15 H 7.026655 2.118472 3.077701 1.088817 0.000000 16 H 7.891536 2.119894 2.439713 1.087225 1.849649 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 0.554344 0.183775 -0.509540 2 1 0 0.665707 1.275049 -0.553813 3 1 0 0.225453 -0.143771 -1.505934 4 6 0 -0.554351 -0.183782 0.509565 5 1 0 -0.665718 -1.275055 0.553833 6 1 0 -0.225461 0.143761 1.505961 7 6 0 -1.877200 0.450285 0.173536 8 1 0 -1.895342 1.542052 0.186357 9 6 0 -2.988602 -0.213026 -0.147865 10 1 0 -3.017527 -1.301172 -0.172838 11 1 0 -3.914566 0.301349 -0.392951 12 6 0 1.877195 -0.450284 -0.173512 13 1 0 1.895329 -1.542053 -0.186280 14 6 0 2.988613 0.213032 0.147820 15 1 0 3.017549 1.301179 0.172741 16 1 0 3.914581 -0.301339 0.392900 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0097907 1.3408963 1.3220158 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 211.5662455738 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\jas213\Desktop\comp TS\anti2_3input_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.010793 0.000187 0.000117 Ang= -1.24 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) = -234.611687063 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 -0.000117863 -0.000552779 -0.000958902 2 1 0.000019289 -0.000016442 0.000096665 3 1 -0.000048414 0.000183177 0.000193941 4 6 0.000118025 0.000553071 0.000958984 5 1 -0.000019320 0.000016404 -0.000096590 6 1 0.000048394 -0.000183244 -0.000194079 7 6 -0.000284162 -0.000296528 -0.000181909 8 1 0.000113876 -0.000136726 0.000186705 9 6 0.000274302 0.000060050 -0.000123212 10 1 -0.000071031 0.000193257 0.000052655 11 1 -0.000233504 -0.000049693 -0.000098411 12 6 0.000283978 0.000296240 0.000181886 13 1 -0.000113888 0.000136774 -0.000186456 14 6 -0.000274220 -0.000060007 0.000122983 15 1 0.000071016 -0.000193255 -0.000052569 16 1 0.000233522 0.000049702 0.000098305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000958984 RMS 0.000273607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000407682 RMS 0.000141897 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= -6.84D-05 DEPred=-5.13D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 6.04D-02 DXNew= 5.6775D-01 1.8124D-01 Trust test= 1.33D+00 RLast= 6.04D-02 DXMaxT set to 3.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00470 0.00648 0.01703 0.01706 Eigenvalues --- 0.03146 0.03198 0.03198 0.03221 0.04058 Eigenvalues --- 0.04059 0.04991 0.05405 0.09175 0.09292 Eigenvalues --- 0.12813 0.12881 0.15566 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16034 0.21282 0.21947 Eigenvalues --- 0.22000 0.22033 0.27175 0.31458 0.31866 Eigenvalues --- 0.35057 0.35330 0.35426 0.35482 0.36368 Eigenvalues --- 0.36433 0.36648 0.36714 0.36806 0.37345 Eigenvalues --- 0.62902 0.68137 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.74373124D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51084 -0.51084 Iteration 1 RMS(Cart)= 0.01156210 RMS(Int)= 0.00004743 Iteration 2 RMS(Cart)= 0.00006697 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 2.07461 -0.00001 0.00087 -0.00040 0.00047 2.07508 R2 2.07720 0.00010 0.00107 -0.00005 0.00103 2.07823 R3 2.92931 -0.00041 -0.00281 -0.00028 -0.00309 2.92622 R4 2.84395 -0.00031 -0.00296 0.00057 -0.00239 2.84156 R5 2.07461 -0.00001 0.00087 -0.00040 0.00047 2.07508 R6 2.07720 0.00010 0.00108 -0.00005 0.00103 2.07823 R7 2.84395 -0.00031 -0.00296 0.00057 -0.00239 2.84156 R8 2.06357 -0.00013 0.00031 -0.00045 -0.00013 2.06344 R9 2.52014 -0.00017 -0.00120 0.00086 -0.00034 2.51980 R10 2.05757 -0.00020 -0.00012 -0.00041 -0.00053 2.05704 R11 2.05456 -0.00025 -0.00041 -0.00041 -0.00082 2.05374 R12 2.06357 -0.00013 0.00031 -0.00045 -0.00013 2.06344 R13 2.52014 -0.00017 -0.00120 0.00086 -0.00034 2.51980 R14 2.05757 -0.00020 -0.00012 -0.00041 -0.00053 2.05704 R15 2.05456 -0.00025 -0.00041 -0.00041 -0.00082 2.05374 A1 1.86502 -0.00007 -0.00268 -0.00135 -0.00403 1.86099 A2 1.91215 -0.00003 0.00013 0.00041 0.00054 1.91269 A3 1.91626 -0.00012 0.00066 -0.00108 -0.00042 1.91584 A4 1.88734 -0.00004 0.00064 -0.00017 0.00048 1.88782 A5 1.91756 -0.00010 -0.00056 -0.00011 -0.00068 1.91688 A6 1.96275 0.00033 0.00158 0.00213 0.00371 1.96646 A7 1.91215 -0.00003 0.00013 0.00041 0.00054 1.91269 A8 1.88734 -0.00004 0.00064 -0.00017 0.00047 1.88782 A9 1.96275 0.00033 0.00159 0.00213 0.00371 1.96646 A10 1.86502 -0.00007 -0.00268 -0.00135 -0.00403 1.86099 A11 1.91627 -0.00012 0.00066 -0.00108 -0.00042 1.91584 A12 1.91756 -0.00010 -0.00056 -0.00011 -0.00068 1.91688 A13 2.01885 0.00009 0.00239 -0.00065 0.00174 2.02060 A14 2.18560 0.00015 0.00009 0.00108 0.00117 2.18677 A15 2.07860 -0.00024 -0.00245 -0.00043 -0.00289 2.07572 A16 2.12321 -0.00002 -0.00081 0.00038 -0.00043 2.12278 A17 2.12796 -0.00006 -0.00057 -0.00019 -0.00076 2.12720 A18 2.03199 0.00008 0.00137 -0.00017 0.00120 2.03319 A19 2.01885 0.00009 0.00239 -0.00065 0.00174 2.02060 A20 2.18560 0.00015 0.00009 0.00108 0.00117 2.18677 A21 2.07860 -0.00024 -0.00245 -0.00043 -0.00289 2.07572 A22 2.12321 -0.00002 -0.00081 0.00038 -0.00043 2.12278 A23 2.12796 -0.00006 -0.00057 -0.00019 -0.00076 2.12720 A24 2.03199 0.00008 0.00137 -0.00017 0.00120 2.03319 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11496 -0.00011 -0.00276 -0.00148 -0.00424 -1.11920 D3 1.00545 -0.00006 -0.00202 -0.00037 -0.00239 1.00306 D4 1.11495 0.00011 0.00276 0.00148 0.00424 1.11920 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02118 0.00006 0.00074 0.00111 0.00185 -1.01933 D7 -1.00546 0.00006 0.00202 0.00037 0.00239 -1.00307 D8 1.02118 -0.00006 -0.00074 -0.00111 -0.00185 1.01933 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.05635 0.00003 -0.00562 -0.01124 -0.01686 -3.07321 D11 0.10285 0.00002 -0.00729 -0.01150 -0.01880 0.08406 D12 -1.01006 -0.00017 -0.00882 -0.01359 -0.02240 -1.03247 D13 2.14913 -0.00019 -0.01049 -0.01385 -0.02434 2.12479 D14 1.09303 -0.00007 -0.00735 -0.01246 -0.01980 1.07322 D15 -2.03096 -0.00009 -0.00902 -0.01272 -0.02174 -2.05270 D16 -1.09308 0.00007 0.00736 0.01248 0.01984 -1.07324 D17 2.03090 0.00009 0.00904 0.01274 0.02178 2.05268 D18 3.05629 -0.00003 0.00563 0.01126 0.01689 3.07319 D19 -0.10291 -0.00002 0.00731 0.01152 0.01883 -0.08408 D20 1.01001 0.00017 0.00883 0.01361 0.02244 1.03245 D21 -2.14919 0.00019 0.01051 0.01387 0.02438 -2.12482 D22 0.01914 -0.00007 -0.00164 -0.00238 -0.00401 0.01513 D23 -3.12886 -0.00004 -0.00304 0.00006 -0.00298 -3.13183 D24 -3.14062 -0.00005 0.00015 -0.00211 -0.00197 3.14060 D25 -0.00543 -0.00002 -0.00126 0.00033 -0.00093 -0.00637 D26 -0.01913 0.00007 0.00163 0.00238 0.00400 -0.01513 D27 3.12887 0.00004 0.00304 -0.00006 0.00297 3.13184 D28 3.14062 0.00005 -0.00015 0.00211 0.00197 -3.14060 D29 0.00543 0.00002 0.00126 -0.00033 0.00093 0.00637 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.031747 0.001800 NO RMS Displacement 0.011554 0.001200 NO Predicted change in Energy=-1.682517D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557553 0.175082 0.507872 2 1 0 -0.666196 1.265786 0.573849 3 1 0 -0.236753 -0.169889 1.501621 4 6 0 0.557554 -0.175082 -0.507872 5 1 0 0.666197 -1.265786 -0.573846 6 1 0 0.236753 0.169887 -1.501621 7 6 0 1.879921 0.447291 -0.154216 8 1 0 1.899116 1.538735 -0.128167 9 6 0 2.993952 -0.224590 0.138226 10 1 0 3.023975 -1.312651 0.126680 11 1 0 3.919719 0.283247 0.395463 12 6 0 -1.879921 -0.447291 0.154216 13 1 0 -1.899110 -1.538734 0.128145 14 6 0 -2.993958 0.224590 -0.138201 15 1 0 -3.023987 1.312651 -0.126634 16 1 0 -3.919725 -0.283247 -0.395437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098085 0.000000 3 H 1.099752 1.762483 0.000000 4 C 1.548488 2.178023 2.160790 0.000000 5 H 2.178022 3.082423 2.514732 1.098085 0.000000 6 H 2.160790 2.514734 3.059268 1.099752 1.762483 7 C 2.540421 2.771773 2.757357 1.503687 2.140993 8 H 2.880854 2.673603 3.183950 2.209329 3.095813 9 C 3.592989 3.975887 3.507035 2.521097 2.647561 10 H 3.896922 4.523899 3.718698 2.789256 2.460091 11 H 4.479989 4.693380 4.324948 3.511443 3.731550 12 C 1.503687 2.140993 2.143001 2.540421 2.771773 13 H 2.209328 3.095813 2.554135 2.880844 2.673592 14 C 2.521097 2.647561 3.232153 3.592998 3.975896 15 H 2.789257 2.460091 3.552156 3.896938 4.523914 16 H 3.511443 3.731550 4.144389 4.479997 4.693389 6 7 8 9 10 6 H 0.000000 7 C 2.143001 0.000000 8 H 2.554128 1.091923 0.000000 9 C 3.232160 1.333421 2.092593 0.000000 10 H 3.552167 2.117820 3.075818 1.088537 0.000000 11 H 4.144395 2.118922 2.435831 1.086790 1.849728 12 C 2.757356 3.877089 4.278453 4.878984 4.979739 13 H 3.183934 4.278446 4.895205 5.066472 4.928274 14 C 3.507051 4.878991 5.066483 6.011094 6.216816 15 H 3.718726 4.979751 4.928291 6.216820 6.598047 16 H 4.324961 5.850450 6.103275 6.934492 7.038981 11 12 13 14 15 11 H 0.000000 12 C 5.850445 0.000000 13 H 6.103265 1.091923 0.000000 14 C 6.934491 1.333421 2.092593 0.000000 15 H 7.038984 2.117820 3.075818 1.088537 0.000000 16 H 7.899577 2.118922 2.435831 1.086790 1.849728 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 0.558134 0.199674 -0.498061 2 1 0 0.670285 1.291982 -0.506781 3 1 0 0.236268 -0.091693 -1.508488 4 6 0 -0.558136 -0.199675 0.498070 5 1 0 -0.670288 -1.291983 0.506787 6 1 0 -0.236271 0.091691 1.508497 7 6 0 -1.878481 0.444628 0.177695 8 1 0 -1.894166 1.535992 0.208903 9 6 0 -2.994654 -0.207416 -0.149428 10 1 0 -3.028174 -1.294485 -0.194935 11 1 0 -3.918772 0.316179 -0.379571 12 6 0 1.878479 -0.444628 -0.177686 13 1 0 1.894158 -1.535993 -0.208872 14 6 0 2.994658 0.207418 0.149412 15 1 0 3.028184 1.294487 0.194898 16 1 0 3.918777 -0.316178 0.379554 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1765099 1.3373653 1.3176468 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 211.5455572265 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\jas213\Desktop\comp TS\anti2_3input_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 -0.012767 0.000203 0.000244 Ang= -1.46 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) = -234.611707197 A.U. after 9 cycles NFock= 9 Conv=0.45D-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 0.000324931 0.000223999 0.000254339 2 1 -0.000021605 -0.000067549 -0.000078605 3 1 -0.000066764 -0.000000836 -0.000048113 4 6 -0.000324994 -0.000223974 -0.000254372 5 1 0.000021613 0.000067552 0.000078612 6 1 0.000066796 0.000000790 0.000048089 7 6 0.000193780 0.000250292 0.000146517 8 1 -0.000114212 -0.000030639 0.000018399 9 6 0.000031688 -0.000151248 -0.000066869 10 1 0.000048609 0.000003260 0.000031882 11 1 0.000036996 0.000000378 -0.000017245 12 6 -0.000193691 -0.000250297 -0.000146511 13 1 0.000114157 0.000030663 -0.000018289 14 6 -0.000031695 0.000151237 0.000066821 15 1 -0.000048615 -0.000003259 -0.000031856 16 1 -0.000036994 -0.000000369 0.000017201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324994 RMS 0.000130354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229612 RMS 0.000063734 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.01D-05 DEPred=-1.68D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 7.37D-02 DXNew= 5.6775D-01 2.2114D-01 Trust test= 1.20D+00 RLast= 7.37D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00324 0.00648 0.01692 0.01703 Eigenvalues --- 0.03126 0.03198 0.03198 0.03223 0.04028 Eigenvalues --- 0.04030 0.05393 0.05419 0.09193 0.09334 Eigenvalues --- 0.12841 0.12909 0.15938 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16876 0.21793 0.21943 Eigenvalues --- 0.22000 0.22037 0.27203 0.31458 0.33649 Eigenvalues --- 0.35278 0.35330 0.35426 0.35796 0.36368 Eigenvalues --- 0.36523 0.36648 0.36753 0.36806 0.37467 Eigenvalues --- 0.62902 0.69572 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.88379062D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35361 -0.47641 0.12281 Iteration 1 RMS(Cart)= 0.00593259 RMS(Int)= 0.00001176 Iteration 2 RMS(Cart)= 0.00001738 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 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 -0.00004 0.00007 2.07830 R3 2.92622 0.00000 -0.00042 -0.00035 -0.00077 2.92545 R4 2.84156 0.00023 -0.00013 0.00037 0.00023 2.84179 R5 2.07508 -0.00007 -0.00004 0.00000 -0.00004 2.07504 R6 2.07823 -0.00006 0.00011 -0.00004 0.00007 2.07830 R7 2.84156 0.00023 -0.00013 0.00037 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 2.05704 0.00000 -0.00016 0.00011 -0.00005 2.05699 R11 2.05374 0.00003 -0.00019 0.00018 -0.00002 2.05372 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 2.05704 0.00000 -0.00016 0.00011 -0.00005 2.05699 R15 2.05374 0.00003 -0.00019 0.00018 -0.00002 2.05372 A1 1.86099 0.00002 -0.00078 0.00068 -0.00010 1.86089 A2 1.91269 0.00002 0.00016 0.00012 0.00028 1.91297 A3 1.91584 -0.00001 -0.00031 0.00011 -0.00020 1.91564 A4 1.88782 0.00003 0.00001 0.00039 0.00041 1.88822 A5 1.91688 -0.00001 -0.00010 -0.00045 -0.00055 1.91633 A6 1.96646 -0.00004 0.00093 -0.00076 0.00017 1.96663 A7 1.91269 0.00002 0.00016 0.00012 0.00028 1.91297 A8 1.88782 0.00003 0.00001 0.00039 0.00041 1.88822 A9 1.96646 -0.00004 0.00093 -0.00076 0.00017 1.96663 A10 1.86099 0.00002 -0.00078 0.00068 -0.00011 1.86089 A11 1.91584 -0.00001 -0.00031 0.00011 -0.00020 1.91564 A12 1.91688 -0.00001 -0.00010 -0.00045 -0.00055 1.91633 A13 2.02060 -0.00011 0.00004 -0.00035 -0.00031 2.02029 A14 2.18677 0.00000 0.00039 -0.00028 0.00011 2.18688 A15 2.07572 0.00011 -0.00043 0.00066 0.00022 2.07594 A16 2.12278 0.00007 0.00004 0.00032 0.00036 2.12314 A17 2.12720 -0.00002 -0.00013 -0.00018 -0.00031 2.12689 A18 2.03319 -0.00005 0.00009 -0.00014 -0.00005 2.03314 A19 2.02060 -0.00011 0.00004 -0.00035 -0.00031 2.02029 A20 2.18677 0.00000 0.00039 -0.00028 0.00011 2.18688 A21 2.07572 0.00011 -0.00043 0.00066 0.00022 2.07594 A22 2.12278 0.00007 0.00004 0.00032 0.00036 2.12314 A23 2.12720 -0.00002 -0.00013 -0.00018 -0.00031 2.12689 A24 2.03319 -0.00005 0.00009 -0.00014 -0.00005 2.03314 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11920 0.00005 -0.00084 0.00109 0.00025 -1.11895 D3 1.00306 0.00002 -0.00036 0.00030 -0.00006 1.00301 D4 1.11920 -0.00005 0.00084 -0.00109 -0.00025 1.11895 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.01933 -0.00003 0.00048 -0.00079 -0.00031 -1.01964 D7 -1.00307 -0.00002 0.00036 -0.00030 0.00006 -1.00301 D8 1.01933 0.00003 -0.00048 0.00078 0.00031 1.01964 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.07321 -0.00003 -0.00461 -0.00452 -0.00913 -3.08234 D11 0.08406 -0.00005 -0.00489 -0.00645 -0.01134 0.07271 D12 -1.03247 -0.00002 -0.00580 -0.00390 -0.00970 -1.04217 D13 2.12479 -0.00004 -0.00608 -0.00583 -0.01191 2.11288 D14 1.07322 -0.00002 -0.00524 -0.00422 -0.00946 1.06376 D15 -2.05270 -0.00005 -0.00552 -0.00615 -0.01167 -2.06437 D16 -1.07324 0.00002 0.00525 0.00423 0.00948 -1.06377 D17 2.05268 0.00005 0.00553 0.00616 0.01169 2.06437 D18 3.07319 0.00003 0.00462 0.00453 0.00915 3.08233 D19 -0.08408 0.00005 0.00490 0.00646 0.01136 -0.07272 D20 1.03245 0.00002 0.00581 0.00391 0.00972 1.04216 D21 -2.12482 0.00004 0.00609 0.00584 0.01193 -2.11289 D22 0.01513 -0.00003 -0.00102 -0.00113 -0.00216 0.01298 D23 -3.13183 -0.00003 -0.00032 -0.00230 -0.00262 -3.13446 D24 3.14060 0.00000 -0.00073 0.00085 0.00012 3.14072 D25 -0.00637 -0.00001 -0.00003 -0.00032 -0.00035 -0.00672 D26 -0.01513 0.00003 0.00102 0.00113 0.00215 -0.01298 D27 3.13184 0.00003 0.00032 0.00230 0.00262 3.13446 D28 -3.14060 0.00000 0.00073 -0.00085 -0.00012 -3.14072 D29 0.00637 0.00001 0.00003 0.00032 0.00035 0.00672 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.015685 0.001800 NO RMS Displacement 0.005931 0.001200 NO Predicted change in Energy=-2.363417D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558951 0.177416 0.505216 2 1 0 -0.667562 1.268379 0.566426 3 1 0 -0.241953 -0.163560 1.501601 4 6 0 0.558949 -0.177416 -0.505208 5 1 0 0.667560 -1.268379 -0.566417 6 1 0 0.241951 0.163560 -1.501593 7 6 0 1.880640 0.445917 -0.150193 8 1 0 1.897609 1.537265 -0.119867 9 6 0 2.996856 -0.225048 0.136278 10 1 0 3.029309 -1.312959 0.120258 11 1 0 3.922336 0.283813 0.392485 12 6 0 -1.880641 -0.445917 0.150200 13 1 0 -1.897609 -1.537265 0.119868 14 6 0 -2.996859 0.225048 -0.136265 15 1 0 -3.029313 1.312959 -0.120239 16 1 0 -3.922339 -0.283812 -0.392473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098064 0.000000 3 H 1.099789 1.762426 0.000000 4 C 1.548083 2.177855 2.160767 0.000000 5 H 2.177855 3.082374 2.514863 1.098064 0.000000 6 H 2.160767 2.514864 3.059467 1.099789 1.762426 7 C 2.540326 2.771880 2.757768 1.503810 2.140938 8 H 2.876561 2.668970 3.178001 2.209215 3.095815 9 C 3.597478 3.980365 3.515361 2.521341 2.647251 10 H 3.904487 4.530919 3.732342 2.789864 2.459952 11 H 4.483967 4.697530 4.332618 3.511546 3.731268 12 C 1.503811 2.140938 2.142734 2.540326 2.771880 13 H 2.209214 3.095815 2.556843 2.876558 2.668966 14 C 2.521341 2.647251 3.228487 3.597480 3.980367 15 H 2.789864 2.459952 3.546808 3.904490 4.530922 16 H 3.511546 3.731268 4.140920 4.483968 4.697531 6 7 8 9 10 6 H 0.000000 7 C 2.142734 0.000000 8 H 2.556841 1.091901 0.000000 9 C 3.228488 1.333491 2.092773 0.000000 10 H 3.546811 2.118072 3.076066 1.088513 0.000000 11 H 4.140921 2.118797 2.435809 1.086782 1.849672 12 C 2.757767 3.877221 4.275643 4.882515 4.986007 13 H 3.177995 4.275641 4.890182 5.067343 4.932021 14 C 3.515365 4.882517 5.067346 6.016766 6.224625 15 H 3.732348 4.986010 4.932026 6.224627 6.607585 16 H 4.332620 5.853697 6.104296 6.939617 7.046094 11 12 13 14 15 11 H 0.000000 12 C 5.853696 0.000000 13 H 6.104293 1.091901 0.000000 14 C 6.939617 1.333491 2.092774 0.000000 15 H 7.046095 2.118072 3.076066 1.088513 0.000000 16 H 7.904257 2.118797 2.435809 1.086782 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 0.559628 0.207967 -0.492652 2 1 0 0.672288 1.300188 -0.482489 3 1 0 0.241413 -0.066019 -1.509120 4 6 0 -0.559628 -0.207967 0.492654 5 1 0 -0.672288 -1.300188 0.482490 6 1 0 -0.241413 0.066018 1.509122 7 6 0 -1.878981 0.442118 0.179373 8 1 0 -1.891900 1.533171 0.220404 9 6 0 -2.997664 -0.204562 -0.150096 10 1 0 -3.034154 -1.291068 -0.205168 11 1 0 -3.921239 0.323373 -0.372335 12 6 0 1.878980 -0.442118 -0.179371 13 1 0 1.891897 -1.533171 -0.220395 14 6 0 2.997665 0.204562 0.150092 15 1 0 3.034156 1.291068 0.205159 16 1 0 3.921240 -0.323373 0.372332 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2484017 1.3356780 1.3154872 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 211.5129792687 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\jas213\Desktop\comp TS\anti2_3input_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.006367 0.000076 0.000149 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) = -234.611710846 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 0.000176313 0.000180175 0.000214703 2 1 -0.000015279 -0.000050835 -0.000054391 3 1 -0.000033277 -0.000017457 -0.000052226 4 6 -0.000176365 -0.000180186 -0.000214754 5 1 0.000015292 0.000050847 0.000054387 6 1 0.000033289 0.000017439 0.000052219 7 6 0.000222217 0.000126167 0.000048839 8 1 -0.000079995 -0.000014932 0.000009890 9 6 -0.000029368 -0.000044399 -0.000062000 10 1 0.000024029 -0.000003447 0.000021046 11 1 0.000040829 -0.000005882 0.000026163 12 6 -0.000222142 -0.000126152 -0.000048782 13 1 0.000079961 0.000014933 -0.000009868 14 6 0.000029351 0.000044393 0.000062002 15 1 -0.000024032 0.000003449 -0.000021046 16 1 -0.000040824 0.000005886 -0.000026183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222217 RMS 0.000092209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190558 RMS 0.000045075 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= -3.65D-06 DEPred=-2.36D-06 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 3.71D-02 DXNew= 5.6775D-01 1.1129D-01 Trust test= 1.54D+00 RLast= 3.71D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00232 0.00648 0.01704 0.01751 Eigenvalues --- 0.03141 0.03198 0.03198 0.03300 0.04026 Eigenvalues --- 0.04028 0.05312 0.05392 0.09196 0.09337 Eigenvalues --- 0.12843 0.12904 0.15962 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16133 0.21754 0.21943 Eigenvalues --- 0.22000 0.22060 0.27540 0.31458 0.32379 Eigenvalues --- 0.35098 0.35330 0.35426 0.35448 0.36368 Eigenvalues --- 0.36416 0.36648 0.36706 0.36806 0.37778 Eigenvalues --- 0.62902 0.68525 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.08575198D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.47966 -0.42634 -0.16026 0.10694 Iteration 1 RMS(Cart)= 0.00288759 RMS(Int)= 0.00000303 Iteration 2 RMS(Cart)= 0.00000390 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 -0.00015 2.07815 R3 2.92545 0.00009 0.00006 0.00009 0.00015 2.92560 R4 2.84179 0.00019 0.00060 0.00013 0.00073 2.84252 R5 2.07504 -0.00005 -0.00018 0.00000 -0.00017 2.07487 R6 2.07830 -0.00005 -0.00014 -0.00001 -0.00015 2.07815 R7 2.84179 0.00019 0.00060 0.00013 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 0.00002 2.51996 R10 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R11 2.05372 0.00004 0.00004 0.00008 0.00011 2.05383 R12 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R13 2.51993 0.00005 0.00030 -0.00027 0.00002 2.51996 R14 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R15 2.05372 0.00004 0.00004 0.00008 0.00011 2.05383 A1 1.86089 0.00002 0.00029 0.00024 0.00054 1.86143 A2 1.91297 0.00000 0.00013 -0.00003 0.00010 1.91307 A3 1.91564 -0.00001 -0.00026 0.00007 -0.00019 1.91545 A4 1.88822 0.00000 0.00009 0.00007 0.00016 1.88838 A5 1.91633 -0.00001 -0.00018 -0.00023 -0.00042 1.91591 A6 1.96663 -0.00001 -0.00005 -0.00010 -0.00015 1.96647 A7 1.91297 0.00000 0.00013 -0.00003 0.00010 1.91307 A8 1.88822 0.00000 0.00009 0.00007 0.00016 1.88838 A9 1.96663 -0.00001 -0.00005 -0.00010 -0.00015 1.96647 A10 1.86089 0.00002 0.00029 0.00024 0.00054 1.86143 A11 1.91564 -0.00001 -0.00026 0.00007 -0.00019 1.91545 A12 1.91633 -0.00001 -0.00018 -0.00023 -0.00042 1.91591 A13 2.02029 -0.00008 -0.00056 -0.00004 -0.00060 2.01969 A14 2.18688 0.00000 0.00010 -0.00009 0.00000 2.18688 A15 2.07594 0.00008 0.00047 0.00013 0.00060 2.07654 A16 2.12314 0.00002 0.00032 -0.00011 0.00021 2.12334 A17 2.12689 0.00002 -0.00007 0.00013 0.00006 2.12695 A18 2.03314 -0.00004 -0.00025 -0.00001 -0.00026 2.03288 A19 2.02029 -0.00008 -0.00056 -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 0.00060 2.07654 A22 2.12314 0.00002 0.00032 -0.00011 0.00021 2.12334 A23 2.12689 0.00002 -0.00007 0.00013 0.00006 2.12695 A24 2.03314 -0.00004 -0.00025 -0.00001 -0.00026 2.03288 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.11895 0.00003 0.00047 0.00031 0.00078 -1.11816 D3 1.00301 0.00002 0.00027 0.00000 0.00027 1.00328 D4 1.11895 -0.00003 -0.00047 -0.00031 -0.00078 1.11816 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.01964 -0.00002 -0.00020 -0.00031 -0.00051 -1.02015 D7 -1.00301 -0.00002 -0.00027 0.00000 -0.00027 -1.00328 D8 1.01964 0.00002 0.00020 0.00031 0.00051 1.02015 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -3.08234 -0.00003 -0.00410 -0.00142 -0.00553 -3.08787 D11 0.07271 -0.00002 -0.00492 -0.00054 -0.00546 0.06725 D12 -1.04217 -0.00001 -0.00400 -0.00123 -0.00523 -1.04740 D13 2.11288 0.00000 -0.00482 -0.00034 -0.00516 2.10772 D14 1.06376 -0.00002 -0.00406 -0.00136 -0.00542 1.05834 D15 -2.06437 -0.00001 -0.00487 -0.00048 -0.00535 -2.06972 D16 -1.06377 0.00002 0.00406 0.00136 0.00543 -1.05834 D17 2.06437 0.00001 0.00488 0.00048 0.00536 2.06972 D18 3.08233 0.00003 0.00411 0.00142 0.00553 3.08787 D19 -0.07272 0.00002 0.00492 0.00054 0.00547 -0.06725 D20 1.04216 0.00001 0.00401 0.00123 0.00524 1.04740 D21 -2.11289 0.00000 0.00482 0.00035 0.00517 -2.10772 D22 0.01298 -0.00001 -0.00091 0.00018 -0.00073 0.01225 D23 -3.13446 0.00002 -0.00078 0.00097 0.00019 -3.13427 D24 3.14072 -0.00002 -0.00008 -0.00073 -0.00081 3.13991 D25 -0.00672 0.00001 0.00004 0.00007 0.00011 -0.00661 D26 -0.01298 0.00001 0.00091 -0.00018 0.00073 -0.01225 D27 3.13446 -0.00002 0.00078 -0.00097 -0.00019 3.13427 D28 -3.14072 0.00002 0.00008 0.00073 0.00081 -3.13991 D29 0.00672 -0.00001 -0.00005 -0.00007 -0.00011 0.00661 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.007625 0.001800 NO RMS Displacement 0.002887 0.001200 NO Predicted change in Energy=-7.024029D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559515 0.178735 0.504186 2 1 0 -0.668131 1.269755 0.562666 3 1 0 -0.244186 -0.160471 1.501620 4 6 0 0.559512 -0.178735 -0.504176 5 1 0 0.668128 -1.269754 -0.562655 6 1 0 0.244184 0.160472 -1.501609 7 6 0 1.881220 0.445261 -0.148753 8 1 0 1.896423 1.536527 -0.115832 9 6 0 2.998416 -0.225245 0.135018 10 1 0 3.032036 -1.313082 0.116980 11 1 0 3.923634 0.283920 0.391818 12 6 0 -1.881222 -0.445261 0.148763 13 1 0 -1.896425 -1.536527 0.115843 14 6 0 -2.998418 0.225245 -0.135009 15 1 0 -3.032038 1.313082 -0.116972 16 1 0 -3.923636 -0.283920 -0.391810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097971 0.000000 3 H 1.099712 1.762643 0.000000 4 C 1.548160 2.177930 2.160898 0.000000 5 H 2.177930 3.082376 2.514768 1.097971 0.000000 6 H 2.160898 2.514768 3.059558 1.099712 1.762643 7 C 2.540581 2.772200 2.758258 1.504196 2.141071 8 H 2.873961 2.666170 3.174612 2.209132 3.095735 9 C 3.599772 3.982646 3.519412 2.521702 2.647261 10 H 3.908284 4.534415 3.738900 2.790332 2.460049 11 H 4.485790 4.699507 4.335881 3.512004 3.731386 12 C 1.504196 2.141071 2.142712 2.540580 2.772200 13 H 2.209132 3.095735 2.558085 2.873961 2.666170 14 C 2.521702 2.647261 3.226938 3.599771 3.982645 15 H 2.790332 2.460049 3.544477 3.908283 4.534414 16 H 3.512004 3.731386 4.139887 4.485790 4.699506 6 7 8 9 10 6 H 0.000000 7 C 2.142712 0.000000 8 H 2.558086 1.091868 0.000000 9 C 3.226937 1.333504 2.093121 0.000000 10 H 3.544477 2.118198 3.076377 1.088506 0.000000 11 H 4.139887 2.118892 2.436456 1.086841 1.849567 12 C 2.758258 3.877823 4.274119 4.884615 4.989412 13 H 3.174612 4.274119 4.887027 5.067475 4.933524 14 C 3.519411 4.884615 5.067474 6.019790 6.228670 15 H 3.738898 4.989411 4.933524 6.228670 6.612448 16 H 4.335880 5.855521 6.104365 6.942319 7.049781 11 12 13 14 15 11 H 0.000000 12 C 5.855522 0.000000 13 H 6.104366 1.091868 0.000000 14 C 6.942319 1.333504 2.093121 0.000000 15 H 7.049782 2.118198 3.076377 1.088506 0.000000 16 H 7.906716 2.118892 2.436456 1.086841 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 0.560286 0.212109 -0.490194 2 1 0 0.673229 1.304079 -0.470533 3 1 0 0.243752 -0.053663 -1.509281 4 6 0 -0.560286 -0.212109 0.490193 5 1 0 -0.673229 -1.304079 0.470533 6 1 0 -0.243752 0.053663 1.509280 7 6 0 -1.879463 0.440931 0.180489 8 1 0 -1.890340 1.531809 0.225679 9 6 0 -2.999267 -0.203141 -0.150331 10 1 0 -3.037197 -1.289342 -0.210113 11 1 0 -3.922427 0.326741 -0.369933 12 6 0 1.879463 -0.440931 -0.180490 13 1 0 1.890340 -1.531809 -0.225681 14 6 0 2.999267 0.203141 0.150332 15 1 0 3.037197 1.289342 0.210116 16 1 0 3.922426 -0.326742 0.369935 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2777781 1.3346981 1.3142984 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 211.4833952016 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\jas213\Desktop\comp TS\anti2_3input_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003095 0.000032 0.000075 Ang= -0.35 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 0.000012333 0.000012312 0.000033178 2 1 -0.000001953 -0.000005268 -0.000005548 3 1 0.000006887 -0.000000435 -0.000002432 4 6 -0.000012344 -0.000012324 -0.000033183 5 1 0.000001954 0.000005269 0.000005546 6 1 -0.000006883 0.000000438 0.000002436 7 6 0.000019039 -0.000006655 0.000029355 8 1 -0.000008094 0.000003093 -0.000009766 9 6 -0.000013936 0.000014712 0.000008484 10 1 0.000002762 -0.000004377 -0.000005471 11 1 0.000008421 -0.000006290 -0.000004492 12 6 -0.000019020 0.000006662 -0.000029351 13 1 0.000008090 -0.000003094 0.000009761 14 6 0.000013929 -0.000014709 -0.000008486 15 1 -0.000002763 0.000004377 0.000005470 16 1 -0.000008423 0.000006289 0.000004498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033183 RMS 0.000012297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014664 RMS 0.000006127 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= -8.19D-07 DEPred=-7.02D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.88D-02 DXMaxT set to 3.38D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00235 0.00648 0.01704 0.01767 Eigenvalues --- 0.03141 0.03198 0.03198 0.03345 0.04028 Eigenvalues --- 0.04033 0.04846 0.05392 0.09220 0.09336 Eigenvalues --- 0.12841 0.12930 0.14598 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16095 0.21603 0.21944 Eigenvalues --- 0.22000 0.22049 0.27278 0.30144 0.31458 Eigenvalues --- 0.35056 0.35330 0.35416 0.35426 0.36368 Eigenvalues --- 0.36425 0.36648 0.36709 0.36806 0.37854 Eigenvalues --- 0.62902 0.68110 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.87392318D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90063 0.19963 -0.13100 0.02688 0.00386 Iteration 1 RMS(Cart)= 0.00007511 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 0.00002 0.00000 0.00003 2.92563 R4 2.84252 0.00001 0.00005 0.00002 0.00006 2.84258 R5 2.07487 -0.00001 -0.00001 -0.00001 -0.00002 2.07484 R6 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07814 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 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R11 2.05383 0.00000 0.00002 0.00000 0.00001 2.05384 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 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R15 2.05383 0.00000 0.00002 0.00000 0.00001 2.05384 A1 1.86143 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 1.96647 -0.00001 -0.00009 0.00000 -0.00009 1.96638 A7 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91306 A8 1.88838 0.00000 0.00001 -0.00002 -0.00002 1.88837 A9 1.96647 -0.00001 -0.00009 0.00000 -0.00009 1.96638 A10 1.86143 0.00000 0.00008 0.00000 0.00008 1.86150 A11 1.91545 0.00000 0.00001 -0.00003 -0.00003 1.91543 A12 1.91591 0.00001 0.00001 0.00007 0.00008 1.91599 A13 2.01969 -0.00001 -0.00004 -0.00004 -0.00008 2.01961 A14 2.18688 0.00000 -0.00003 0.00002 -0.00001 2.18688 A15 2.07654 0.00001 0.00007 0.00002 0.00009 2.07662 A16 2.12334 0.00000 0.00004 -0.00006 -0.00003 2.12332 A17 2.12695 0.00001 -0.00001 0.00009 0.00008 2.12703 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 0.00002 0.00009 2.07662 A22 2.12334 0.00000 0.00004 -0.00006 -0.00003 2.12332 A23 2.12695 0.00001 -0.00001 0.00009 0.00008 2.12703 A24 2.03288 -0.00001 -0.00003 -0.00002 -0.00005 2.03283 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.11816 0.00000 0.00010 -0.00002 0.00008 -1.11809 D3 1.00328 0.00001 0.00006 0.00005 0.00011 1.00339 D4 1.11816 0.00000 -0.00010 0.00002 -0.00008 1.11809 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.02015 0.00000 -0.00004 0.00007 0.00003 -1.02012 D7 -1.00328 -0.00001 -0.00006 -0.00005 -0.00011 -1.00339 D8 1.02015 0.00000 0.00004 -0.00007 -0.00003 1.02012 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 0.06725 -0.00001 0.00004 -0.00008 -0.00005 0.06721 D12 -1.04740 0.00001 0.00030 -0.00002 0.00028 -1.04712 D13 2.10772 0.00000 0.00015 -0.00006 0.00008 2.10780 D14 1.05834 0.00000 0.00025 0.00000 0.00026 1.05860 D15 -2.06972 0.00000 0.00010 -0.00004 0.00006 -2.06966 D16 -1.05834 0.00000 -0.00025 0.00000 -0.00026 -1.05860 D17 2.06972 0.00000 -0.00010 0.00004 -0.00006 2.06967 D18 3.08787 0.00000 -0.00019 0.00004 -0.00016 3.08771 D19 -0.06725 0.00001 -0.00004 0.00008 0.00004 -0.06721 D20 1.04740 -0.00001 -0.00030 0.00002 -0.00028 1.04712 D21 -2.10772 0.00000 -0.00015 0.00006 -0.00008 -2.10780 D22 0.01225 0.00000 -0.00001 0.00005 0.00004 0.01229 D23 -3.13427 -0.00001 -0.00017 -0.00004 -0.00021 -3.13447 D24 3.13991 0.00001 0.00015 0.00010 0.00025 3.14016 D25 -0.00661 0.00000 -0.00001 0.00001 0.00000 -0.00661 D26 -0.01225 0.00000 0.00001 -0.00005 -0.00004 -0.01229 D27 3.13427 0.00001 0.00017 0.00004 0.00021 3.13447 D28 -3.13991 -0.00001 -0.00015 -0.00010 -0.00025 -3.14016 D29 0.00661 0.00000 0.00001 -0.00001 0.00000 0.00661 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000209 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-1.462218D-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(1,12) 1.5042 -DE/DX = 0.0 ! ! R5 R(4,5) 1.098 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0997 -DE/DX = 0.0 ! ! R7 R(4,7) 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) 1.0885 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0868 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.6518 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.611 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.7473 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.1963 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.7737 -DE/DX = 0.0 ! ! A6 A(4,1,12) 112.6706 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.611 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.1963 -DE/DX = 0.0 ! ! A9 A(1,4,7) 112.6706 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.6518 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.7473 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.7737 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.7196 -DE/DX = 0.0 ! ! A14 A(4,7,9) 125.2992 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.9769 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.6586 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.8653 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.4755 -DE/DX = 0.0 ! ! A19 A(1,12,13) 115.7196 -DE/DX = 0.0 ! ! A20 A(1,12,14) 125.2992 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9769 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.6586 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8653 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4755 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -64.0661 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 57.4837 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 64.0661 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -180.0 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -58.4502 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) -57.4836 -DE/DX = 0.0 ! ! D8 D(12,1,4,6) 58.4503 -DE/DX = 0.0 ! ! D9 D(12,1,4,7) -180.0 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) -176.9217 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) 3.8534 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) -60.0115 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) 120.7636 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) 60.6386 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) -118.5863 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -60.6385 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) 118.5864 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 176.9217 -DE/DX = 0.0 ! ! D19 D(5,4,7,9) -3.8533 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 60.0116 -DE/DX = 0.0 ! ! D21 D(6,4,7,9) -120.7635 -DE/DX = 0.0 ! ! D22 D(4,7,9,10) 0.7017 -DE/DX = 0.0 ! ! D23 D(4,7,9,11) -179.5803 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) 179.9035 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) -0.3785 -DE/DX = 0.0 ! ! D26 D(1,12,14,15) -0.7017 -DE/DX = 0.0 ! ! D27 D(1,12,14,16) 179.5802 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9035 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.3785 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559515 0.178735 0.504186 2 1 0 -0.668131 1.269755 0.562666 3 1 0 -0.244186 -0.160471 1.501620 4 6 0 0.559512 -0.178735 -0.504176 5 1 0 0.668128 -1.269754 -0.562655 6 1 0 0.244184 0.160472 -1.501609 7 6 0 1.881220 0.445261 -0.148753 8 1 0 1.896423 1.536527 -0.115832 9 6 0 2.998416 -0.225245 0.135018 10 1 0 3.032036 -1.313082 0.116980 11 1 0 3.923634 0.283920 0.391818 12 6 0 -1.881222 -0.445261 0.148763 13 1 0 -1.896425 -1.536527 0.115843 14 6 0 -2.998418 0.225245 -0.135009 15 1 0 -3.032038 1.313082 -0.116972 16 1 0 -3.923636 -0.283920 -0.391810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097971 0.000000 3 H 1.099712 1.762643 0.000000 4 C 1.548160 2.177930 2.160898 0.000000 5 H 2.177930 3.082376 2.514768 1.097971 0.000000 6 H 2.160898 2.514768 3.059558 1.099712 1.762643 7 C 2.540581 2.772200 2.758258 1.504196 2.141071 8 H 2.873961 2.666170 3.174612 2.209132 3.095735 9 C 3.599772 3.982646 3.519412 2.521702 2.647261 10 H 3.908284 4.534415 3.738900 2.790332 2.460049 11 H 4.485790 4.699507 4.335881 3.512004 3.731386 12 C 1.504196 2.141071 2.142712 2.540580 2.772200 13 H 2.209132 3.095735 2.558085 2.873961 2.666170 14 C 2.521702 2.647261 3.226938 3.599771 3.982645 15 H 2.790332 2.460049 3.544477 3.908283 4.534414 16 H 3.512004 3.731386 4.139887 4.485790 4.699506 6 7 8 9 10 6 H 0.000000 7 C 2.142712 0.000000 8 H 2.558086 1.091868 0.000000 9 C 3.226937 1.333504 2.093121 0.000000 10 H 3.544477 2.118198 3.076377 1.088506 0.000000 11 H 4.139887 2.118892 2.436456 1.086841 1.849567 12 C 2.758258 3.877823 4.274119 4.884615 4.989412 13 H 3.174612 4.274119 4.887027 5.067475 4.933524 14 C 3.519411 4.884615 5.067474 6.019790 6.228670 15 H 3.738898 4.989411 4.933524 6.228670 6.612448 16 H 4.335880 5.855521 6.104365 6.942319 7.049781 11 12 13 14 15 11 H 0.000000 12 C 5.855522 0.000000 13 H 6.104366 1.091868 0.000000 14 C 6.942319 1.333504 2.093121 0.000000 15 H 7.049782 2.118198 3.076377 1.088506 0.000000 16 H 7.906716 2.118892 2.436456 1.086841 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 0.560286 0.212109 -0.490194 2 1 0 0.673229 1.304079 -0.470533 3 1 0 0.243752 -0.053663 -1.509281 4 6 0 -0.560286 -0.212109 0.490193 5 1 0 -0.673229 -1.304079 0.470533 6 1 0 -0.243752 0.053663 1.509280 7 6 0 -1.879463 0.440931 0.180489 8 1 0 -1.890340 1.531809 0.225679 9 6 0 -2.999267 -0.203141 -0.150331 10 1 0 -3.037197 -1.289342 -0.210113 11 1 0 -3.922427 0.326741 -0.369933 12 6 0 1.879463 -0.440931 -0.180490 13 1 0 1.890340 -1.531809 -0.225681 14 6 0 2.999267 0.203141 0.150332 15 1 0 3.037197 1.289342 0.210116 16 1 0 3.922426 -0.326742 0.369935 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2777781 1.3346981 1.3142984 ********************************************************************** 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 0.15795 0.18784 0.18829 Alpha virt. eigenvalues -- 0.19135 0.20592 0.24362 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 1.60923 1.62169 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 2.78460 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 0.351914 -0.038444 -0.043985 2 H 0.367800 0.597681 -0.035501 -0.038444 0.005349 -0.004589 3 H 0.363114 -0.035501 0.596248 -0.043985 -0.004589 0.006297 4 C 0.351914 -0.038444 -0.043985 5.054555 0.367800 0.363114 5 H -0.038444 0.005349 -0.004589 0.367800 0.597681 -0.035501 6 H -0.043985 -0.004589 0.006297 0.363114 -0.035501 0.596247 7 C -0.041027 -0.002063 0.000499 0.388350 -0.037931 -0.032398 8 H -0.002107 0.004042 -0.000168 -0.056902 0.005400 -0.001956 9 C -0.001593 0.000082 0.001650 -0.032352 -0.006769 0.000818 10 H 0.000191 0.000020 0.000066 -0.012404 0.007085 0.000154 11 H -0.000103 0.000005 -0.000051 0.004904 0.000054 -0.000207 12 C 0.388350 -0.037931 -0.032398 -0.041027 -0.002063 0.000499 13 H -0.056902 0.005400 -0.001956 -0.002107 0.004042 -0.000168 14 C -0.032352 -0.006769 0.000818 -0.001593 0.000082 0.001650 15 H -0.012404 0.007085 0.000154 0.000191 0.000020 0.000066 16 H 0.004904 0.000054 -0.000207 -0.000103 0.000005 -0.000051 7 8 9 10 11 12 1 C -0.041027 -0.002107 -0.001593 0.000191 -0.000103 0.388350 2 H -0.002063 0.004042 0.000082 0.000020 0.000005 -0.037931 3 H 0.000499 -0.000168 0.001650 0.000066 -0.000051 -0.032398 4 C 0.388350 -0.056902 -0.032352 -0.012404 0.004904 -0.041027 5 H -0.037931 0.005400 -0.006769 0.007085 0.000054 -0.002063 6 H -0.032398 -0.001956 0.000818 0.000154 -0.000207 0.000499 7 C 4.770345 0.367102 0.685003 -0.035268 -0.024693 0.003959 8 H 0.367102 0.610168 -0.047491 0.006120 -0.008205 0.000030 9 C 0.685003 -0.047491 5.007049 0.368720 0.365375 -0.000045 10 H -0.035268 0.006120 0.368720 0.574892 -0.043779 -0.000008 11 H -0.024693 -0.008205 0.365375 -0.043779 0.568447 0.000002 12 C 0.003959 0.000030 -0.000045 -0.000008 0.000002 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 -0.000008 0.000000 0.000000 0.000000 0.000000 -0.035268 16 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024693 13 14 15 16 1 C -0.056902 -0.032352 -0.012404 0.004904 2 H 0.005400 -0.006769 0.007085 0.000054 3 H -0.001956 0.000818 0.000154 -0.000207 4 C -0.002107 -0.001593 0.000191 -0.000103 5 H 0.004042 0.000082 0.000020 0.000005 6 H -0.000168 0.001650 0.000066 -0.000051 7 C 0.000030 -0.000045 -0.000008 0.000002 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 -0.035268 -0.024693 13 H 0.610168 -0.047491 0.006120 -0.008205 14 C -0.047491 5.007049 0.368720 0.365375 15 H 0.006120 0.368720 0.574892 -0.043779 16 H -0.008205 0.365375 -0.043779 0.568447 Mulliken charges: 1 1 C -0.301911 2 H 0.137778 3 H 0.150010 4 C -0.301911 5 H 0.137778 6 H 0.150010 7 C -0.041857 8 H 0.123963 9 C -0.340444 10 H 0.134211 11 H 0.138251 12 C -0.041857 13 H 0.123963 14 C -0.340444 15 H 0.134211 16 H 0.138251 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014123 4 C -0.014123 7 C 0.082106 9 C -0.067983 12 C 0.082106 14 C -0.067983 Electronic spatial extent (au): = 926.3092 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= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5838 YYYY= -100.4454 ZZZZ= -83.7553 XXXY= -8.2900 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= 0.2067 YYXZ= 0.4440 ZZXY= -0.0971 N-N= 2.114833952016D+02 E-N=-9.649333429468D+02 KE= 2.322230569472D+02 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RB3LYP|6-31G(d)|C6H10|JAS213|01-Fe b-2016|0||# opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafi ne||react_anti2(631G*)||0,1|C,-0.5595146444,0.1787350476,0.5041863386| H,-0.6681305562,1.2697547237,0.5626657503|H,-0.2441858596,-0.160471352 ,1.5016197391|C,0.5595124368,-0.1787347304,-0.5041758691|H,0.668128208 9,-1.2697544176,-0.5626554054|H,0.2441835916,0.1604717557,-1.501609234 1|C,1.8812197291,0.4452608579,-0.1487525754|H,1.8964230719,1.536526943 7,-0.1158316661|C,2.9984161168,-0.2252451151,0.1350180554|H,3.03203634 58,-1.3130824393,0.1169799037|H,3.9236342641,0.283919683,0.3918180827| C,-1.8812218098,-0.4452607891,0.148762901|H,-1.8964252071,-1.536526906 9,0.1158431849|C,-2.9984178619,0.2252450177,-0.1350094049|H,-3.0320379 419,1.3130823663,-0.1169724555|H,-3.9236358441,-0.2839199152,-0.391809 7554||Version=EM64W-G09RevD.01|State=1-A|HF=-234.6117117|RMSD=7.483e-0 09|RMSF=1.230e-005|Dipole=0.,0.,0.|Quadrupole=-0.105698,1.8403151,-1.7 346171,0.0633189,0.8544125,-0.0752754|PG=C01 [X(C6H10)]||@ THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE Job cpu time: 0 days 0 hours 1 minutes 59.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 01 20:18:39 2016.