Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10372. 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 05-Dec-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Struc tures\Ex1\dablyp.chk Default route: MaxDisk=10GB -------------------------------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine -------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.66573 1.30754 -0.04409 H 1.23459 2.23462 -0.0857 C -0.66845 1.30636 0.04372 C 1.49044 0.05568 -0.11409 H 1.85874 -0.0684 -1.15433 H 2.39456 0.16066 0.51771 C 0.70208 -1.19319 0.31205 H 0.61736 -1.21891 1.41549 H 1.25147 -2.10645 0.02126 C -0.6998 -1.1942 -0.31251 H -0.61485 -1.21823 -1.41613 H -1.24741 -2.10884 -0.02278 C -1.49052 0.05274 0.11495 H -1.85702 -0.07191 1.15572 H -2.39537 0.15556 -0.51624 H -1.23893 2.23232 0.08489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 estimate D2E/DX2 ! ! R2 R(1,3) 1.3371 estimate D2E/DX2 ! ! R3 R(1,4) 1.5007 estimate D2E/DX2 ! ! R4 R(3,13) 1.5008 estimate D2E/DX2 ! ! R5 R(3,16) 1.0884 estimate D2E/DX2 ! ! R6 R(4,5) 1.1105 estimate D2E/DX2 ! ! R7 R(4,6) 1.108 estimate D2E/DX2 ! ! R8 R(4,7) 1.5371 estimate D2E/DX2 ! ! R9 R(7,8) 1.107 estimate D2E/DX2 ! ! R10 R(7,9) 1.1047 estimate D2E/DX2 ! ! R11 R(7,10) 1.5347 estimate D2E/DX2 ! ! R12 R(10,11) 1.1071 estimate D2E/DX2 ! ! R13 R(10,12) 1.1047 estimate D2E/DX2 ! ! R14 R(10,13) 1.5371 estimate D2E/DX2 ! ! R15 R(13,14) 1.1104 estimate D2E/DX2 ! ! R16 R(13,15) 1.108 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.6511 estimate D2E/DX2 ! ! A2 A(2,1,4) 114.9286 estimate D2E/DX2 ! ! A3 A(3,1,4) 123.4138 estimate D2E/DX2 ! ! A4 A(1,3,13) 123.3956 estimate D2E/DX2 ! ! A5 A(1,3,16) 121.6524 estimate D2E/DX2 ! ! A6 A(13,3,16) 114.9451 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.6121 estimate D2E/DX2 ! ! A8 A(1,4,6) 110.0467 estimate D2E/DX2 ! ! A9 A(1,4,7) 112.5169 estimate D2E/DX2 ! ! A10 A(5,4,6) 105.9093 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.8173 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.719 estimate D2E/DX2 ! ! A13 A(4,7,8) 109.5406 estimate D2E/DX2 ! ! A14 A(4,7,9) 110.0974 estimate D2E/DX2 ! ! A15 A(4,7,10) 110.8667 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.3338 estimate D2E/DX2 ! ! A17 A(8,7,10) 109.617 estimate D2E/DX2 ! ! A18 A(9,7,10) 110.2795 estimate D2E/DX2 ! ! A19 A(7,10,11) 109.6085 estimate D2E/DX2 ! ! A20 A(7,10,12) 110.2805 estimate D2E/DX2 ! ! A21 A(7,10,13) 110.8661 estimate D2E/DX2 ! ! A22 A(11,10,12) 106.3491 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.5287 estimate D2E/DX2 ! ! A24 A(12,10,13) 110.1025 estimate D2E/DX2 ! ! A25 A(3,13,10) 112.4966 estimate D2E/DX2 ! ! A26 A(3,13,14) 108.6049 estimate D2E/DX2 ! ! A27 A(3,13,15) 110.0451 estimate D2E/DX2 ! ! A28 A(10,13,14) 109.8381 estimate D2E/DX2 ! ! A29 A(10,13,15) 109.6907 estimate D2E/DX2 ! ! A30 A(14,13,15) 105.95 estimate D2E/DX2 ! ! D1 D(2,1,3,13) -179.4757 estimate D2E/DX2 ! ! D2 D(2,1,3,16) -0.4811 estimate D2E/DX2 ! ! D3 D(4,1,3,13) 1.499 estimate D2E/DX2 ! ! D4 D(4,1,3,16) -179.5064 estimate D2E/DX2 ! ! D5 D(2,1,4,5) -73.1928 estimate D2E/DX2 ! ! D6 D(2,1,4,6) 42.3244 estimate D2E/DX2 ! ! D7 D(2,1,4,7) 165.0133 estimate D2E/DX2 ! ! D8 D(3,1,4,5) 105.8921 estimate D2E/DX2 ! ! D9 D(3,1,4,6) -138.5906 estimate D2E/DX2 ! ! D10 D(3,1,4,7) -15.9017 estimate D2E/DX2 ! ! D11 D(1,3,13,10) -16.0058 estimate D2E/DX2 ! ! D12 D(1,3,13,14) 105.796 estimate D2E/DX2 ! ! D13 D(1,3,13,15) -138.643 estimate D2E/DX2 ! ! D14 D(16,3,13,10) 164.9381 estimate D2E/DX2 ! ! D15 D(16,3,13,14) -73.2601 estimate D2E/DX2 ! ! D16 D(16,3,13,15) 42.3009 estimate D2E/DX2 ! ! D17 D(1,4,7,8) -76.9039 estimate D2E/DX2 ! ! D18 D(1,4,7,9) 166.5043 estimate D2E/DX2 ! ! D19 D(1,4,7,10) 44.1971 estimate D2E/DX2 ! ! D20 D(5,4,7,8) 161.9891 estimate D2E/DX2 ! ! D21 D(5,4,7,9) 45.3973 estimate D2E/DX2 ! ! D22 D(5,4,7,10) -76.9099 estimate D2E/DX2 ! ! D23 D(6,4,7,8) 45.9691 estimate D2E/DX2 ! ! D24 D(6,4,7,9) -70.6228 estimate D2E/DX2 ! ! D25 D(6,4,7,10) 167.07 estimate D2E/DX2 ! ! D26 D(4,7,10,11) 61.6782 estimate D2E/DX2 ! ! D27 D(4,7,10,12) 178.4354 estimate D2E/DX2 ! ! D28 D(4,7,10,13) -59.3569 estimate D2E/DX2 ! ! D29 D(8,7,10,11) -177.266 estimate D2E/DX2 ! ! D30 D(8,7,10,12) -60.5088 estimate D2E/DX2 ! ! D31 D(8,7,10,13) 61.699 estimate D2E/DX2 ! ! D32 D(9,7,10,11) -60.5229 estimate D2E/DX2 ! ! D33 D(9,7,10,12) 56.2342 estimate D2E/DX2 ! ! D34 D(9,7,10,13) 178.442 estimate D2E/DX2 ! ! D35 D(7,10,13,3) 44.3005 estimate D2E/DX2 ! ! D36 D(7,10,13,14) -76.7983 estimate D2E/DX2 ! ! D37 D(7,10,13,15) 167.1369 estimate D2E/DX2 ! ! D38 D(11,10,13,3) -76.7816 estimate D2E/DX2 ! ! D39 D(11,10,13,14) 162.1196 estimate D2E/DX2 ! ! D40 D(11,10,13,15) 46.0548 estimate D2E/DX2 ! ! D41 D(12,10,13,3) 166.612 estimate D2E/DX2 ! ! D42 D(12,10,13,14) 45.5132 estimate D2E/DX2 ! ! D43 D(12,10,13,15) -70.5517 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665725 1.307537 -0.044093 2 1 0 1.234589 2.234623 -0.085703 3 6 0 -0.668452 1.306362 0.043718 4 6 0 1.490437 0.055676 -0.114094 5 1 0 1.858736 -0.068399 -1.154331 6 1 0 2.394558 0.160664 0.517711 7 6 0 0.702082 -1.193191 0.312049 8 1 0 0.617364 -1.218914 1.415491 9 1 0 1.251471 -2.106446 0.021256 10 6 0 -0.699796 -1.194197 -0.312511 11 1 0 -0.614851 -1.218231 -1.416129 12 1 0 -1.247413 -2.108840 -0.022783 13 6 0 -1.490519 0.052742 0.114951 14 1 0 -1.857024 -0.071910 1.155716 15 1 0 -2.395368 0.155561 -0.516242 16 1 0 -1.238928 2.232320 0.084893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088497 0.000000 3 C 1.337064 2.121316 0.000000 4 C 1.500735 2.194100 2.499984 0.000000 5 H 2.132863 2.614467 3.116403 1.110465 0.000000 6 H 2.149373 2.451722 3.304440 1.107987 1.770678 7 C 2.526222 3.491659 2.863238 1.537131 2.180201 8 H 2.918164 3.815949 3.148349 2.174044 3.077121 9 H 3.464484 4.342419 3.915848 2.179494 2.429899 10 C 2.862755 3.943361 2.526000 2.529560 2.919275 11 H 3.146722 4.136745 2.916778 2.783949 2.740307 12 H 3.915633 5.002995 3.464567 3.491316 3.884837 13 C 2.499839 3.496724 1.500810 2.989744 3.583750 14 H 3.115554 4.052072 2.132810 3.582484 4.375294 15 H 3.304582 4.205288 2.149450 3.907836 4.307519 16 H 2.121218 2.479394 1.088364 3.496685 4.052716 6 7 8 9 10 6 H 0.000000 7 C 2.177084 0.000000 8 H 2.422326 1.106988 0.000000 9 H 2.587065 1.104728 1.770225 0.000000 10 C 3.478497 1.534711 2.172904 2.179688 0.000000 11 H 3.833749 2.172910 3.088110 2.517570 1.107143 12 H 4.325128 2.179692 2.517537 2.499273 1.104716 13 C 3.907389 2.529564 2.784185 3.491329 1.537148 14 H 4.305472 2.918573 2.739653 3.884466 2.180458 15 H 4.900253 3.478418 3.833709 4.324929 2.176768 16 H 4.204915 3.943760 4.138518 5.003102 3.491362 11 12 13 14 15 11 H 0.000000 12 H 1.770517 0.000000 13 C 2.174022 2.179566 0.000000 14 H 3.077569 2.430961 1.110430 0.000000 15 H 2.422260 2.586274 1.108029 1.771158 0.000000 16 H 3.814294 4.342503 2.194257 2.614991 2.451866 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 0.665724 1.307537 -0.044093 2 1 0 1.234587 2.234624 -0.085703 3 6 0 -0.668453 1.306361 0.043718 4 6 0 1.490437 0.055677 -0.114094 5 1 0 1.858736 -0.068398 -1.154331 6 1 0 2.394558 0.160666 0.517711 7 6 0 0.702083 -1.193191 0.312049 8 1 0 0.617365 -1.218914 1.415491 9 1 0 1.251473 -2.106445 0.021256 10 6 0 -0.699795 -1.194198 -0.312511 11 1 0 -0.614850 -1.218231 -1.416129 12 1 0 -1.247411 -2.108841 -0.022783 13 6 0 -1.490519 0.052741 0.114951 14 1 0 -1.857024 -0.071911 1.155716 15 1 0 -2.395368 0.155559 -0.516242 16 1 0 -1.238930 2.232319 0.084893 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7116515 4.5412025 2.5449700 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 236.1688945155 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= 2.34D-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=19629511. 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) = -234.647321024 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0105 ********************************************************************** 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 -- -10.18074 -10.18074 -10.17807 -10.17785 -10.17493 Alpha occ. eigenvalues -- -10.17408 -0.82387 -0.73403 -0.73169 -0.60973 Alpha occ. eigenvalues -- -0.59259 -0.50391 -0.48529 -0.43927 -0.41944 Alpha occ. eigenvalues -- -0.40243 -0.38061 -0.37534 -0.37062 -0.32279 Alpha occ. eigenvalues -- -0.30971 -0.29812 -0.23276 Alpha virt. eigenvalues -- 0.03259 0.09041 0.12695 0.13440 0.14162 Alpha virt. eigenvalues -- 0.16666 0.16973 0.17078 0.18598 0.19610 Alpha virt. eigenvalues -- 0.19963 0.24015 0.24078 0.26163 0.26587 Alpha virt. eigenvalues -- 0.34780 0.44189 0.50185 0.52685 0.54424 Alpha virt. eigenvalues -- 0.56811 0.57939 0.59412 0.62536 0.63173 Alpha virt. eigenvalues -- 0.65741 0.67354 0.67775 0.72805 0.73206 Alpha virt. eigenvalues -- 0.78486 0.82394 0.83018 0.85237 0.85826 Alpha virt. eigenvalues -- 0.86618 0.89561 0.90693 0.91357 0.92741 Alpha virt. eigenvalues -- 0.95377 0.95621 0.96427 1.01534 1.10881 Alpha virt. eigenvalues -- 1.11343 1.19643 1.26900 1.42967 1.43601 Alpha virt. eigenvalues -- 1.47870 1.52910 1.63521 1.65164 1.68876 Alpha virt. eigenvalues -- 1.73538 1.81199 1.84580 1.90340 1.91851 Alpha virt. eigenvalues -- 1.94567 1.96401 1.97543 2.01736 2.10959 Alpha virt. eigenvalues -- 2.14851 2.17156 2.18307 2.28784 2.35140 Alpha virt. eigenvalues -- 2.35614 2.37531 2.40290 2.47754 2.52826 Alpha virt. eigenvalues -- 2.57560 2.58088 2.68231 2.69649 2.88961 Alpha virt. eigenvalues -- 3.02839 4.12198 4.19620 4.22358 4.41390 Alpha virt. eigenvalues -- 4.47934 4.58738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.847890 0.362211 0.713464 0.377164 -0.036881 -0.034195 2 H 0.362211 0.617515 -0.039874 -0.057424 0.001409 -0.003656 3 C 0.713464 -0.039874 4.848066 -0.034020 -0.003984 0.002231 4 C 0.377164 -0.057424 -0.034020 5.038210 0.361270 0.366642 5 H -0.036881 0.001409 -0.003984 0.361270 0.609067 -0.038970 6 H -0.034195 -0.003656 0.002231 0.366642 -0.038970 0.608550 7 C -0.038152 0.004824 -0.015189 0.372719 -0.031833 -0.034992 8 H -0.002056 -0.000049 0.000647 -0.039637 0.005436 -0.005773 9 H 0.004225 -0.000154 0.000429 -0.032104 -0.005518 -0.001008 10 C -0.015165 -0.000131 -0.038158 -0.039900 -0.005423 0.005284 11 H 0.000645 -0.000059 -0.002063 -0.003622 0.003085 0.000065 12 H 0.000429 0.000011 0.004230 0.004621 -0.000145 -0.000140 13 C -0.034033 0.006381 0.377097 -0.029374 0.001149 0.000160 14 H -0.004005 -0.000205 -0.036880 0.001153 -0.000067 0.000093 15 H 0.002242 -0.000149 -0.034196 0.000160 0.000092 -0.000004 16 H -0.039868 -0.008837 0.362231 0.006380 -0.000205 -0.000149 7 8 9 10 11 12 1 C -0.038152 -0.002056 0.004225 -0.015165 0.000645 0.000429 2 H 0.004824 -0.000049 -0.000154 -0.000131 -0.000059 0.000011 3 C -0.015189 0.000647 0.000429 -0.038158 -0.002063 0.004230 4 C 0.372719 -0.039637 -0.032104 -0.039900 -0.003622 0.004621 5 H -0.031833 0.005436 -0.005518 -0.005423 0.003085 -0.000145 6 H -0.034992 -0.005773 -0.001008 0.005284 0.000065 -0.000140 7 C 4.999740 0.377314 0.367380 0.375754 -0.042208 -0.034211 8 H 0.377314 0.608659 -0.037308 -0.042188 0.005714 -0.003999 9 H 0.367380 -0.037308 0.613150 -0.034205 -0.004000 -0.003057 10 C 0.375754 -0.042188 -0.034205 4.999673 0.377315 0.367371 11 H -0.042208 0.005714 -0.004000 0.377315 0.608686 -0.037282 12 H -0.034211 -0.003999 -0.003057 0.367371 -0.037282 0.613139 13 C -0.039882 -0.003634 0.004621 0.372762 -0.039656 -0.032115 14 H -0.005438 0.003092 -0.000145 -0.031816 0.005434 -0.005492 15 H 0.005287 0.000065 -0.000140 -0.035017 -0.005762 -0.001025 16 H -0.000131 -0.000059 0.000011 0.004821 -0.000048 -0.000154 13 14 15 16 1 C -0.034033 -0.004005 0.002242 -0.039868 2 H 0.006381 -0.000205 -0.000149 -0.008837 3 C 0.377097 -0.036880 -0.034196 0.362231 4 C -0.029374 0.001153 0.000160 0.006380 5 H 0.001149 -0.000067 0.000092 -0.000205 6 H 0.000160 0.000093 -0.000004 -0.000149 7 C -0.039882 -0.005438 0.005287 -0.000131 8 H -0.003634 0.003092 0.000065 -0.000059 9 H 0.004621 -0.000145 -0.000140 0.000011 10 C 0.372762 -0.031816 -0.035017 0.004821 11 H -0.039656 0.005434 -0.005762 -0.000048 12 H -0.032115 -0.005492 -0.001025 -0.000154 13 C 5.038211 0.361281 0.366630 -0.057415 14 H 0.361281 0.608944 -0.038910 0.001419 15 H 0.366630 -0.038910 0.608569 -0.003663 16 H -0.057415 0.001419 -0.003663 0.617447 Mulliken charges: 1 1 C -0.103916 2 H 0.118187 3 C -0.104030 4 C -0.292239 5 H 0.141519 6 H 0.135865 7 C -0.260982 8 H 0.133775 9 H 0.127824 10 C -0.260977 11 H 0.133756 12 H 0.127819 13 C -0.292184 14 H 0.141542 15 H 0.135822 16 H 0.118220 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014271 3 C 0.014190 4 C -0.014856 7 C 0.000617 10 C 0.000598 13 C -0.014820 Electronic spatial extent (au): = 553.3194 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= -0.2147 Z= 0.0004 Tot= 0.2147 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7734 YY= -37.9051 ZZ= -38.8450 XY= 0.0009 XZ= -0.2054 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0677 YY= -0.0640 ZZ= -1.0038 XY= 0.0009 XZ= -0.2054 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= 1.9443 ZZZ= 0.0042 XYY= 0.0010 XXY= 1.9418 XXZ= -0.0018 XZZ= 0.0022 YZZ= -2.2455 YYZ= 0.0000 XYZ= 0.2442 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -347.3097 YYYY= -323.4202 ZZZZ= -78.2924 XXXY= -0.0102 XXXZ= 2.3869 YYYX= 0.0025 YYYZ= -0.0083 ZZZX= -1.1282 ZZZY= -0.0020 XXYY= -109.2513 XXZZ= -70.1191 YYZZ= -72.8090 XXYZ= 0.0067 YYXZ= -1.3887 ZZXY= 0.0036 N-N= 2.361688945155D+02 E-N=-1.014540648897D+03 KE= 2.322187341743D+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 -0.000517196 0.002787795 -0.000512844 2 1 -0.003458886 0.003139259 -0.000512918 3 6 0.000572042 0.002670224 0.000544849 4 6 0.007026899 -0.005637940 -0.000249670 5 1 -0.000231021 -0.000013929 0.005207521 6 1 -0.003982086 -0.000084986 -0.004077963 7 6 0.002478423 -0.005066191 0.000785754 8 1 -0.000445138 0.000999465 -0.005096509 9 1 -0.002026997 0.003892377 0.001475136 10 6 -0.002436183 -0.005040940 -0.000826133 11 1 0.000411534 0.000975330 0.005191737 12 1 0.002018029 0.003892977 -0.001479432 13 6 -0.006968993 -0.005613373 0.000125736 14 1 0.000183757 -0.000050382 -0.005222637 15 1 0.003975035 -0.000060411 0.004147182 16 1 0.003400780 0.003210724 0.000500192 ------------------------------------------------------------------- Cartesian Forces: Max 0.007026899 RMS 0.003240743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006005018 RMS 0.002095096 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00523 0.00553 0.01259 0.01383 0.01861 Eigenvalues --- 0.02969 0.03052 0.04116 0.04162 0.04851 Eigenvalues --- 0.05228 0.05738 0.05896 0.07448 0.08022 Eigenvalues --- 0.08026 0.09440 0.09445 0.09522 0.11823 Eigenvalues --- 0.12197 0.15997 0.15998 0.18672 0.18989 Eigenvalues --- 0.21977 0.27953 0.27962 0.28090 0.31504 Eigenvalues --- 0.31905 0.32551 0.32554 0.32810 0.32814 Eigenvalues --- 0.32904 0.32921 0.33165 0.33166 0.34987 Eigenvalues --- 0.35002 0.55644 RFO step: Lambda=-1.74343099D-03 EMin= 5.22724794D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01605695 RMS(Int)= 0.00021102 Iteration 2 RMS(Cart)= 0.00022962 RMS(Int)= 0.00007167 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05696 0.00089 0.00000 0.00252 0.00252 2.05948 R2 2.52668 -0.00195 0.00000 -0.00301 -0.00304 2.52365 R3 2.83598 0.00601 0.00000 0.01883 0.01882 2.85480 R4 2.83612 0.00598 0.00000 0.01880 0.01879 2.85491 R5 2.05671 0.00097 0.00000 0.00275 0.00275 2.05946 R6 2.09847 -0.00495 0.00000 -0.01513 -0.01513 2.08334 R7 2.09379 -0.00558 0.00000 -0.01692 -0.01692 2.07687 R8 2.90476 0.00038 0.00000 0.00082 0.00086 2.90562 R9 2.09190 -0.00507 0.00000 -0.01532 -0.01532 2.07659 R10 2.08763 -0.00461 0.00000 -0.01384 -0.01384 2.07379 R11 2.90018 -0.00008 0.00000 -0.00068 -0.00070 2.89949 R12 2.09220 -0.00517 0.00000 -0.01561 -0.01561 2.07658 R13 2.08761 -0.00461 0.00000 -0.01383 -0.01383 2.07378 R14 2.90479 0.00036 0.00000 0.00077 0.00081 2.90560 R15 2.09841 -0.00495 0.00000 -0.01512 -0.01512 2.08329 R16 2.09387 -0.00561 0.00000 -0.01702 -0.01702 2.07685 A1 2.12321 -0.00461 0.00000 -0.02894 -0.02891 2.09430 A2 2.00588 0.00475 0.00000 0.02899 0.02902 2.03490 A3 2.15398 -0.00014 0.00000 0.00012 -0.00001 2.15397 A4 2.15366 -0.00011 0.00000 0.00030 0.00017 2.15383 A5 2.12323 -0.00462 0.00000 -0.02895 -0.02892 2.09431 A6 2.00617 0.00473 0.00000 0.02884 0.02887 2.03504 A7 1.89564 0.00083 0.00000 0.00981 0.00983 1.90547 A8 1.92068 -0.00023 0.00000 -0.00221 -0.00217 1.91851 A9 1.96379 -0.00044 0.00000 -0.00165 -0.00174 1.96205 A10 1.84847 -0.00083 0.00000 -0.01208 -0.01208 1.83639 A11 1.91667 -0.00041 0.00000 -0.00129 -0.00121 1.91547 A12 1.91496 0.00105 0.00000 0.00680 0.00676 1.92172 A13 1.91184 0.00002 0.00000 -0.00622 -0.00628 1.90557 A14 1.92156 -0.00064 0.00000 0.00259 0.00254 1.92410 A15 1.93499 0.00081 0.00000 0.00305 0.00306 1.93805 A16 1.85587 0.00039 0.00000 0.00403 0.00407 1.85994 A17 1.91318 -0.00104 0.00000 -0.01148 -0.01151 1.90167 A18 1.92474 0.00043 0.00000 0.00785 0.00782 1.93256 A19 1.91303 -0.00104 0.00000 -0.01134 -0.01137 1.90166 A20 1.92476 0.00043 0.00000 0.00784 0.00782 1.93258 A21 1.93498 0.00082 0.00000 0.00310 0.00311 1.93809 A22 1.85614 0.00038 0.00000 0.00382 0.00387 1.86001 A23 1.91164 0.00002 0.00000 -0.00619 -0.00624 1.90539 A24 1.92165 -0.00064 0.00000 0.00255 0.00251 1.92416 A25 1.96344 -0.00044 0.00000 -0.00146 -0.00155 1.96188 A26 1.89551 0.00085 0.00000 0.00993 0.00994 1.90546 A27 1.92065 -0.00023 0.00000 -0.00206 -0.00202 1.91863 A28 1.91704 -0.00044 0.00000 -0.00171 -0.00163 1.91541 A29 1.91446 0.00109 0.00000 0.00726 0.00722 1.92169 A30 1.84918 -0.00086 0.00000 -0.01262 -0.01262 1.83655 D1 -3.13244 -0.00042 0.00000 -0.02306 -0.02319 3.12756 D2 -0.00840 -0.00026 0.00000 -0.00900 -0.00934 -0.01774 D3 0.02616 -0.00057 0.00000 -0.03637 -0.03629 -0.01013 D4 -3.13298 -0.00041 0.00000 -0.02230 -0.02244 3.12776 D5 -1.27746 0.00037 0.00000 0.01773 0.01760 -1.25986 D6 0.73870 -0.00028 0.00000 0.00761 0.00748 0.74618 D7 2.88003 0.00061 0.00000 0.01361 0.01339 2.89342 D8 1.84817 0.00043 0.00000 0.02972 0.02978 1.87795 D9 -2.41886 -0.00022 0.00000 0.01960 0.01966 -2.39920 D10 -0.27754 0.00067 0.00000 0.02560 0.02558 -0.25196 D11 -0.27935 0.00069 0.00000 0.02665 0.02663 -0.25272 D12 1.84649 0.00043 0.00000 0.03044 0.03050 1.87699 D13 -2.41978 -0.00024 0.00000 0.01981 0.01988 -2.39990 D14 2.87871 0.00062 0.00000 0.01396 0.01374 2.89245 D15 -1.27863 0.00037 0.00000 0.01775 0.01761 -1.26102 D16 0.73829 -0.00031 0.00000 0.00712 0.00699 0.74528 D17 -1.34223 0.00028 0.00000 0.01002 0.01004 -1.33219 D18 2.90605 0.00017 0.00000 0.00729 0.00732 2.91337 D19 0.77138 -0.00048 0.00000 -0.00645 -0.00645 0.76493 D20 2.82724 -0.00018 0.00000 -0.00046 -0.00047 2.82677 D21 0.79233 -0.00029 0.00000 -0.00319 -0.00319 0.78914 D22 -1.34233 -0.00094 0.00000 -0.01694 -0.01696 -1.35929 D23 0.80231 0.00045 0.00000 0.01097 0.01094 0.81325 D24 -1.23260 0.00034 0.00000 0.00823 0.00823 -1.22437 D25 2.91592 -0.00031 0.00000 -0.00551 -0.00555 2.91037 D26 1.07649 -0.00033 0.00000 -0.01707 -0.01702 1.05946 D27 3.11428 -0.00023 0.00000 -0.01455 -0.01455 3.09973 D28 -1.03597 -0.00019 0.00000 -0.00386 -0.00381 -1.03978 D29 -3.09387 -0.00046 0.00000 -0.03044 -0.03041 -3.12428 D30 -1.05608 -0.00037 0.00000 -0.02793 -0.02794 -1.08402 D31 1.07685 -0.00033 0.00000 -0.01724 -0.01719 1.05966 D32 -1.05632 -0.00036 0.00000 -0.02777 -0.02778 -1.08410 D33 0.98147 -0.00027 0.00000 -0.02526 -0.02531 0.95617 D34 3.11440 -0.00023 0.00000 -0.01456 -0.01456 3.09984 D35 0.77319 -0.00049 0.00000 -0.00748 -0.00748 0.76571 D36 -1.34038 -0.00097 0.00000 -0.01794 -0.01796 -1.35834 D37 2.91709 -0.00030 0.00000 -0.00588 -0.00592 2.91117 D38 -1.34009 0.00026 0.00000 0.00877 0.00878 -1.33132 D39 2.82952 -0.00021 0.00000 -0.00170 -0.00171 2.82781 D40 0.80381 0.00045 0.00000 0.01036 0.01033 0.81414 D41 2.90793 0.00017 0.00000 0.00628 0.00631 2.91424 D42 0.79435 -0.00031 0.00000 -0.00418 -0.00418 0.79018 D43 -1.23136 0.00036 0.00000 0.00787 0.00787 -1.22349 Item Value Threshold Converged? Maximum Force 0.006005 0.000450 NO RMS Force 0.002095 0.000300 NO Maximum Displacement 0.054911 0.001800 NO RMS Displacement 0.016056 0.001200 NO Predicted change in Energy=-8.890668D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664194 1.308844 -0.055074 2 1 0 1.205583 2.253176 -0.108606 3 6 0 -0.666703 1.307616 0.055172 4 6 0 1.494962 0.048624 -0.117233 5 1 0 1.873825 -0.085064 -1.143878 6 1 0 2.391354 0.159741 0.508869 7 6 0 0.702613 -1.197711 0.310553 8 1 0 0.608065 -1.207253 1.405319 9 1 0 1.249876 -2.108374 0.035793 10 6 0 -0.700225 -1.198832 -0.310940 11 1 0 -0.605652 -1.207279 -1.405710 12 1 0 -1.245735 -2.110747 -0.036877 13 6 0 -1.494970 0.045695 0.117624 14 1 0 -1.872734 -0.089027 1.144509 15 1 0 -2.391973 0.155009 -0.507902 16 1 0 -1.209870 2.250938 0.108278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089830 0.000000 3 C 1.335456 2.103892 0.000000 4 C 1.510693 2.223480 2.507504 0.000000 5 H 2.142820 2.643047 3.135531 1.102456 0.000000 6 H 2.149779 2.483907 3.297752 1.099031 1.749096 7 C 2.533373 3.512448 2.866515 1.537586 2.173727 8 H 2.909750 3.824077 3.126099 2.163788 3.059389 9 H 3.468236 4.364164 3.916968 2.176264 2.423782 10 C 2.866278 3.948342 2.533268 2.532295 2.925747 11 H 3.125317 4.115556 2.909054 2.765872 2.734178 12 H 3.916857 5.005790 3.468279 3.490095 3.880786 13 C 2.507461 3.495302 1.510751 2.999143 3.599620 14 H 3.135131 4.065987 2.142843 3.598933 4.390152 15 H 3.297961 4.183797 2.149910 3.907967 4.319622 16 H 2.103888 2.425172 1.089820 3.495306 4.066199 6 7 8 9 10 6 H 0.000000 7 C 2.175741 0.000000 8 H 2.419176 1.098882 0.000000 9 H 2.582850 1.097404 1.760551 0.000000 10 C 3.475006 1.534343 2.158063 2.179537 0.000000 11 H 3.810040 2.158057 3.061861 2.516523 1.098880 12 H 4.322195 2.179542 2.516507 2.496670 1.097397 13 C 3.907632 2.532322 2.766007 3.490113 1.537575 14 H 4.318376 2.925248 2.733645 3.880426 2.173655 15 H 4.890201 3.475081 3.810040 4.322219 2.175706 16 H 4.183586 3.948632 4.116588 5.005917 3.512321 11 12 13 14 15 11 H 0.000000 12 H 1.760587 0.000000 13 C 2.163649 2.176289 0.000000 14 H 3.059346 2.424077 1.102428 0.000000 15 H 2.419262 2.582514 1.099021 1.749178 0.000000 16 H 3.823154 4.364247 2.223615 2.643596 2.483941 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 0.665137 1.310715 -0.052113 2 1 0 1.207300 2.254737 -0.103216 3 6 0 -0.666252 1.310245 0.052020 4 6 0 1.495470 0.050022 -0.110379 5 1 0 1.878968 -0.083945 -1.135265 6 1 0 2.389040 0.160673 0.519826 7 6 0 0.700462 -1.195838 0.313841 8 1 0 0.600882 -1.205257 1.408161 9 1 0 1.248467 -2.106827 0.041653 10 6 0 -0.699508 -1.196208 -0.314088 11 1 0 -0.599914 -1.204778 -1.408412 12 1 0 -1.246786 -2.107797 -0.042477 13 6 0 -1.495510 0.048796 0.110746 14 1 0 -1.878062 -0.085648 1.135893 15 1 0 -2.389569 0.158575 -0.518900 16 1 0 -1.209126 2.253877 0.102573 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6952502 4.5371543 2.5364712 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 236.0718377112 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= 2.37D-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\jef15\03122017Transition Structures\__Transition Structures\Ex1\dablyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000015 0.001419 0.000284 Ang= 0.17 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=19629511. 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) = -234.648248778 A.U. after 10 cycles NFock= 10 Conv=0.69D-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 0.002121027 -0.000764826 -0.000240125 2 1 -0.000744711 0.000283800 -0.000090156 3 6 -0.002127311 -0.000801358 0.000227344 4 6 0.000526593 -0.000562928 -0.000877860 5 1 0.000040195 0.000167065 0.000141248 6 1 -0.000243819 0.000214895 0.000207822 7 6 -0.000218070 0.000140202 0.000904001 8 1 0.000039524 0.000195772 0.000203011 9 1 -0.000129136 0.000338410 -0.000164890 10 6 0.000214678 0.000145160 -0.000915053 11 1 -0.000038541 0.000182016 -0.000205206 12 1 0.000125279 0.000335904 0.000166943 13 6 -0.000485368 -0.000549197 0.000879555 14 1 -0.000061362 0.000165862 -0.000131305 15 1 0.000241976 0.000223524 -0.000203364 16 1 0.000739044 0.000285698 0.000098034 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127311 RMS 0.000594685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001155299 RMS 0.000298179 Search for a local minimum. Step number 2 out of a maximum of 99 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= -9.28D-04 DEPred=-8.89D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 5.0454D-01 4.2629D-01 Trust test= 1.04D+00 RLast= 1.42D-01 DXMaxT set to 4.26D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00519 0.00551 0.01216 0.01356 0.01816 Eigenvalues --- 0.02959 0.03033 0.04093 0.04222 0.04873 Eigenvalues --- 0.05349 0.05725 0.05912 0.07445 0.08041 Eigenvalues --- 0.08060 0.09432 0.09453 0.09561 0.11806 Eigenvalues --- 0.12213 0.14510 0.16000 0.18738 0.18928 Eigenvalues --- 0.21972 0.27948 0.27975 0.28095 0.31495 Eigenvalues --- 0.32103 0.32552 0.32605 0.32810 0.32813 Eigenvalues --- 0.32913 0.33046 0.33165 0.34242 0.34994 Eigenvalues --- 0.35124 0.56150 RFO step: Lambda=-7.80108333D-05 EMin= 5.18556058D-03 Quartic linear search produced a step of 0.06672. Iteration 1 RMS(Cart)= 0.00680346 RMS(Int)= 0.00003447 Iteration 2 RMS(Cart)= 0.00003458 RMS(Int)= 0.00002130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05948 -0.00012 0.00017 -0.00043 -0.00026 2.05922 R2 2.52365 0.00116 -0.00020 0.00276 0.00255 2.52620 R3 2.85480 -0.00054 0.00126 -0.00172 -0.00047 2.85433 R4 2.85491 -0.00057 0.00125 -0.00180 -0.00054 2.85436 R5 2.05946 -0.00012 0.00018 -0.00042 -0.00024 2.05922 R6 2.08334 -0.00014 -0.00101 -0.00007 -0.00108 2.08226 R7 2.07687 -0.00006 -0.00113 0.00024 -0.00089 2.07597 R8 2.90562 -0.00010 0.00006 -0.00110 -0.00103 2.90459 R9 2.07659 0.00020 -0.00102 0.00102 0.00000 2.07659 R10 2.07379 -0.00030 -0.00092 -0.00063 -0.00155 2.07224 R11 2.89949 0.00041 -0.00005 0.00074 0.00066 2.90015 R12 2.07658 0.00020 -0.00104 0.00104 0.00000 2.07658 R13 2.07378 -0.00030 -0.00092 -0.00061 -0.00154 2.07224 R14 2.90560 -0.00010 0.00005 -0.00109 -0.00102 2.90457 R15 2.08329 -0.00012 -0.00101 -0.00001 -0.00102 2.08227 R16 2.07685 -0.00006 -0.00114 0.00024 -0.00090 2.07595 A1 2.09430 -0.00092 -0.00193 -0.00543 -0.00735 2.08696 A2 2.03490 0.00068 0.00194 0.00377 0.00571 2.04062 A3 2.15397 0.00024 0.00000 0.00168 0.00164 2.15561 A4 2.15383 0.00025 0.00001 0.00174 0.00172 2.15555 A5 2.09431 -0.00092 -0.00193 -0.00543 -0.00735 2.08696 A6 2.03504 0.00067 0.00193 0.00370 0.00564 2.04068 A7 1.90547 0.00011 0.00066 0.00234 0.00300 1.90846 A8 1.91851 0.00002 -0.00014 -0.00294 -0.00307 1.91543 A9 1.96205 -0.00058 -0.00012 -0.00618 -0.00632 1.95573 A10 1.83639 -0.00002 -0.00081 0.00274 0.00193 1.83832 A11 1.91547 0.00028 -0.00008 0.00450 0.00445 1.91992 A12 1.92172 0.00023 0.00045 0.00019 0.00060 1.92232 A13 1.90557 0.00011 -0.00042 0.00077 0.00037 1.90594 A14 1.92410 -0.00038 0.00017 -0.00223 -0.00207 1.92203 A15 1.93805 0.00019 0.00020 -0.00220 -0.00203 1.93602 A16 1.85994 0.00014 0.00027 0.00247 0.00274 1.86269 A17 1.90167 -0.00003 -0.00077 0.00280 0.00203 1.90369 A18 1.93256 -0.00002 0.00052 -0.00132 -0.00078 1.93178 A19 1.90166 -0.00003 -0.00076 0.00283 0.00206 1.90372 A20 1.93258 -0.00001 0.00052 -0.00133 -0.00080 1.93178 A21 1.93809 0.00018 0.00021 -0.00227 -0.00210 1.93599 A22 1.86001 0.00013 0.00026 0.00243 0.00269 1.86270 A23 1.90539 0.00013 -0.00042 0.00093 0.00053 1.90592 A24 1.92416 -0.00038 0.00017 -0.00228 -0.00212 1.92204 A25 1.96188 -0.00057 -0.00010 -0.00610 -0.00624 1.95565 A26 1.90546 0.00011 0.00066 0.00239 0.00305 1.90851 A27 1.91863 0.00001 -0.00013 -0.00304 -0.00317 1.91546 A28 1.91541 0.00029 -0.00011 0.00455 0.00447 1.91988 A29 1.92169 0.00024 0.00048 0.00022 0.00066 1.92235 A30 1.83655 -0.00003 -0.00084 0.00264 0.00179 1.83835 D1 3.12756 -0.00005 -0.00155 -0.00586 -0.00745 3.12011 D2 -0.01774 -0.00004 -0.00062 -0.00059 -0.00129 -0.01903 D3 -0.01013 -0.00007 -0.00242 -0.01133 -0.01375 -0.02388 D4 3.12776 -0.00006 -0.00150 -0.00606 -0.00760 3.12017 D5 -1.25986 0.00006 0.00117 0.00267 0.00381 -1.25605 D6 0.74618 0.00011 0.00050 0.00565 0.00610 0.75228 D7 2.89342 0.00001 0.00089 -0.00057 0.00028 2.89370 D8 1.87795 0.00008 0.00199 0.00795 0.00993 1.88788 D9 -2.39920 0.00013 0.00131 0.01092 0.01222 -2.38698 D10 -0.25196 0.00003 0.00171 0.00471 0.00640 -0.24556 D11 -0.25272 0.00003 0.00178 0.00489 0.00665 -0.24607 D12 1.87699 0.00008 0.00203 0.00827 0.01030 1.88729 D13 -2.39990 0.00012 0.00133 0.01109 0.01241 -2.38749 D14 2.89245 0.00002 0.00092 -0.00020 0.00067 2.89312 D15 -1.26102 0.00007 0.00117 0.00318 0.00432 -1.25670 D16 0.74528 0.00011 0.00047 0.00600 0.00643 0.75170 D17 -1.33219 -0.00005 0.00067 0.00523 0.00588 -1.32631 D18 2.91337 -0.00006 0.00049 0.00306 0.00354 2.91691 D19 0.76493 0.00010 -0.00043 0.00783 0.00737 0.77230 D20 2.82677 0.00000 -0.00003 0.00324 0.00321 2.82998 D21 0.78914 -0.00001 -0.00021 0.00108 0.00087 0.79001 D22 -1.35929 0.00016 -0.00113 0.00584 0.00469 -1.35460 D23 0.81325 -0.00026 0.00073 -0.00277 -0.00205 0.81120 D24 -1.22437 -0.00027 0.00055 -0.00493 -0.00439 -1.22877 D25 2.91037 -0.00011 -0.00037 -0.00017 -0.00057 2.90981 D26 1.05946 -0.00038 -0.00114 -0.01557 -0.01671 1.04275 D27 3.09973 -0.00024 -0.00097 -0.01169 -0.01267 3.08706 D28 -1.03978 -0.00062 -0.00025 -0.01713 -0.01739 -1.05717 D29 -3.12428 -0.00014 -0.00203 -0.01418 -0.01621 -3.14050 D30 -1.08402 -0.00001 -0.00186 -0.01030 -0.01217 -1.09618 D31 1.05966 -0.00038 -0.00115 -0.01574 -0.01689 1.04277 D32 -1.08410 0.00000 -0.00185 -0.01025 -0.01212 -1.09622 D33 0.95617 0.00013 -0.00169 -0.00637 -0.00807 0.94810 D34 3.09984 -0.00025 -0.00097 -0.01182 -0.01279 3.08705 D35 0.76571 0.00010 -0.00050 0.00761 0.00708 0.77280 D36 -1.35834 0.00015 -0.00120 0.00548 0.00427 -1.35407 D37 2.91117 -0.00011 -0.00039 -0.00045 -0.00087 2.91031 D38 -1.33132 -0.00005 0.00059 0.00493 0.00550 -1.32582 D39 2.82781 0.00000 -0.00011 0.00280 0.00269 2.83050 D40 0.81414 -0.00026 0.00069 -0.00313 -0.00245 0.81169 D41 2.91424 -0.00006 0.00042 0.00274 0.00315 2.91739 D42 0.79018 -0.00001 -0.00028 0.00062 0.00034 0.79052 D43 -1.22349 -0.00027 0.00052 -0.00531 -0.00480 -1.22829 Item Value Threshold Converged? Maximum Force 0.001155 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.020952 0.001800 NO RMS Displacement 0.006807 0.001200 NO Predicted change in Energy=-4.279017D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664429 1.303927 -0.060512 2 1 0 1.198294 2.252124 -0.118309 3 6 0 -0.666873 1.302652 0.060691 4 6 0 1.497402 0.045383 -0.121101 5 1 0 1.877980 -0.091492 -1.146079 6 1 0 2.390944 0.161078 0.507411 7 6 0 0.701198 -1.195220 0.314165 8 1 0 0.603303 -1.196166 1.408679 9 1 0 1.247250 -2.107409 0.045399 10 6 0 -0.698797 -1.196411 -0.314565 11 1 0 -0.600929 -1.196602 -1.409078 12 1 0 -1.243094 -2.109780 -0.046243 13 6 0 -1.497354 0.042444 0.121346 14 1 0 -1.877184 -0.095495 1.146460 15 1 0 -2.391390 0.156498 -0.506740 16 1 0 -1.202566 2.249825 0.118376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089692 0.000000 3 C 1.336808 2.100568 0.000000 4 C 1.510447 2.226922 2.509553 0.000000 5 H 2.144378 2.647795 3.142643 1.101887 0.000000 6 H 2.146974 2.487250 3.294388 1.098558 1.749558 7 C 2.527345 3.509746 2.859236 1.537040 2.176084 8 H 2.900470 3.817907 3.110387 2.163581 3.061355 9 H 3.462386 4.362881 3.910578 2.173663 2.425152 10 C 2.859129 3.940795 2.527282 2.530370 2.924387 11 H 3.110049 4.098414 2.900145 2.757609 2.726798 12 H 3.910530 4.999178 3.462392 3.487212 3.876110 13 C 2.509526 3.493800 1.510465 3.004556 3.607934 14 H 3.142445 4.070568 2.144427 3.607546 4.399660 15 H 3.294502 4.174729 2.147000 3.909446 4.324092 16 H 2.100570 2.412499 1.089693 3.493815 4.070672 6 7 8 9 10 6 H 0.000000 7 C 2.175346 0.000000 8 H 2.418689 1.098884 0.000000 9 H 2.582155 1.096584 1.761693 0.000000 10 C 3.473460 1.534695 2.159869 2.178667 0.000000 11 H 3.803621 2.159885 3.064300 2.522071 1.098880 12 H 4.320829 2.178666 2.522037 2.492031 1.096585 13 C 3.909218 2.530340 2.757561 3.487189 1.537035 14 H 4.323324 2.924066 2.726362 3.875851 2.176053 15 H 4.888685 3.473489 3.803514 4.320860 2.175354 16 H 4.174629 3.940937 4.098890 4.999241 3.509667 11 12 13 14 15 11 H 0.000000 12 H 1.761700 0.000000 13 C 2.163565 2.173661 0.000000 14 H 3.061378 2.425274 1.101888 0.000000 15 H 2.418851 2.581986 1.098545 1.749566 0.000000 16 H 3.817452 4.362900 2.226980 2.648130 2.487186 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 0.665889 1.306847 -0.056087 2 1 0 1.200949 2.254581 -0.110318 3 6 0 -0.666211 1.306723 0.056008 4 6 0 1.498179 0.047585 -0.110862 5 1 0 1.885641 -0.089716 -1.133201 6 1 0 2.387501 0.162577 0.523735 7 6 0 0.697955 -1.192294 0.319062 8 1 0 0.592576 -1.193050 1.412881 9 1 0 1.245051 -2.104976 0.054120 10 6 0 -0.697708 -1.192349 -0.319229 11 1 0 -0.592357 -1.192730 -1.413047 12 1 0 -1.244609 -2.105225 -0.054552 13 6 0 -1.498167 0.047232 0.111098 14 1 0 -1.885117 -0.090282 1.133602 15 1 0 -2.387788 0.161989 -0.523099 16 1 0 -1.201475 2.254360 0.109941 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7126838 4.5280997 2.5418213 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 236.1697886231 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= 2.37D-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\jef15\03122017Transition Structures\__Transition Structures\Ex1\dablyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 0.000703 0.000145 Ang= 0.08 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=19629511. 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) = -234.648294534 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0102 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 0.000433816 -0.000246953 0.000004362 2 1 -0.000121738 0.000062975 -0.000051068 3 6 -0.000435750 -0.000256476 -0.000003046 4 6 -0.000223395 0.000348032 -0.000106717 5 1 0.000017908 -0.000065516 -0.000078544 6 1 0.000175470 0.000078089 0.000230744 7 6 0.000011701 0.000022746 -0.000196062 8 1 -0.000029211 0.000066816 0.000065065 9 1 0.000056704 -0.000262383 -0.000021174 10 6 -0.000015416 0.000021083 0.000199530 11 1 0.000028886 0.000066212 -0.000067408 12 1 -0.000055234 -0.000263222 0.000021593 13 6 0.000233832 0.000352699 0.000107526 14 1 -0.000019621 -0.000063352 0.000077620 15 1 -0.000179346 0.000078445 -0.000235651 16 1 0.000121394 0.000060803 0.000053231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435750 RMS 0.000168942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000288091 RMS 0.000087475 Search for a local minimum. Step number 3 out of a maximum of 99 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= -4.58D-05 DEPred=-4.28D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.94D-02 DXNew= 7.1692D-01 1.7824D-01 Trust test= 1.07D+00 RLast= 5.94D-02 DXMaxT set to 4.26D-01 ITU= 1 1 0 Eigenvalues --- 0.00519 0.00562 0.01103 0.01351 0.01790 Eigenvalues --- 0.02961 0.03048 0.04136 0.04494 0.04876 Eigenvalues --- 0.05353 0.05725 0.05943 0.07408 0.08016 Eigenvalues --- 0.08092 0.09403 0.09442 0.09511 0.11657 Eigenvalues --- 0.12186 0.13693 0.16000 0.18688 0.19090 Eigenvalues --- 0.21972 0.27915 0.27948 0.28211 0.31492 Eigenvalues --- 0.32140 0.32552 0.32604 0.32812 0.32912 Eigenvalues --- 0.32930 0.33165 0.33439 0.34937 0.34995 Eigenvalues --- 0.35320 0.55720 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.52248049D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07219 -0.07219 Iteration 1 RMS(Cart)= 0.00123130 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05922 0.00000 -0.00002 0.00001 -0.00001 2.05921 R2 2.52620 0.00020 0.00018 0.00028 0.00047 2.52667 R3 2.85433 -0.00022 -0.00003 -0.00064 -0.00067 2.85366 R4 2.85436 -0.00023 -0.00004 -0.00065 -0.00069 2.85367 R5 2.05922 0.00000 -0.00002 0.00001 -0.00001 2.05921 R6 2.08226 0.00009 -0.00008 0.00024 0.00017 2.08243 R7 2.07597 0.00028 -0.00006 0.00086 0.00080 2.07677 R8 2.90459 0.00018 -0.00007 0.00067 0.00059 2.90518 R9 2.07659 0.00007 0.00000 0.00014 0.00014 2.07673 R10 2.07224 0.00025 -0.00011 0.00078 0.00067 2.07292 R11 2.90015 0.00006 0.00005 0.00028 0.00033 2.90048 R12 2.07658 0.00007 0.00000 0.00015 0.00015 2.07673 R13 2.07224 0.00025 -0.00011 0.00078 0.00067 2.07292 R14 2.90457 0.00018 -0.00007 0.00067 0.00059 2.90517 R15 2.08227 0.00009 -0.00007 0.00024 0.00017 2.08243 R16 2.07595 0.00029 -0.00006 0.00088 0.00081 2.07676 A1 2.08696 -0.00016 -0.00053 -0.00109 -0.00162 2.08533 A2 2.04062 0.00011 0.00041 0.00070 0.00111 2.04173 A3 2.15561 0.00005 0.00012 0.00039 0.00051 2.15612 A4 2.15555 0.00005 0.00012 0.00043 0.00055 2.15609 A5 2.08696 -0.00016 -0.00053 -0.00110 -0.00163 2.08533 A6 2.04068 0.00011 0.00041 0.00067 0.00108 2.04176 A7 1.90846 0.00004 0.00022 0.00066 0.00088 1.90934 A8 1.91543 -0.00002 -0.00022 -0.00068 -0.00090 1.91454 A9 1.95573 -0.00003 -0.00046 -0.00010 -0.00056 1.95517 A10 1.83832 0.00003 0.00014 0.00052 0.00065 1.83897 A11 1.91992 -0.00004 0.00032 -0.00032 0.00000 1.91992 A12 1.92232 0.00003 0.00004 -0.00004 0.00000 1.92232 A13 1.90594 -0.00002 0.00003 -0.00103 -0.00100 1.90494 A14 1.92203 0.00006 -0.00015 0.00130 0.00115 1.92318 A15 1.93602 0.00000 -0.00015 0.00056 0.00041 1.93643 A16 1.86269 0.00001 0.00020 -0.00004 0.00016 1.86285 A17 1.90369 -0.00004 0.00015 -0.00094 -0.00080 1.90289 A18 1.93178 -0.00001 -0.00006 0.00008 0.00002 1.93180 A19 1.90372 -0.00004 0.00015 -0.00095 -0.00080 1.90292 A20 1.93178 -0.00001 -0.00006 0.00007 0.00002 1.93180 A21 1.93599 0.00000 -0.00015 0.00057 0.00041 1.93640 A22 1.86270 0.00001 0.00019 -0.00004 0.00016 1.86286 A23 1.90592 -0.00002 0.00004 -0.00103 -0.00099 1.90493 A24 1.92204 0.00006 -0.00015 0.00131 0.00115 1.92319 A25 1.95565 -0.00003 -0.00045 -0.00006 -0.00051 1.95513 A26 1.90851 0.00004 0.00022 0.00064 0.00086 1.90937 A27 1.91546 -0.00002 -0.00023 -0.00068 -0.00091 1.91455 A28 1.91988 -0.00004 0.00032 -0.00032 0.00000 1.91988 A29 1.92235 0.00003 0.00005 -0.00004 0.00000 1.92235 A30 1.83835 0.00003 0.00013 0.00051 0.00064 1.83898 D1 3.12011 -0.00002 -0.00054 -0.00147 -0.00201 3.11810 D2 -0.01903 -0.00003 -0.00009 -0.00134 -0.00144 -0.02047 D3 -0.02388 -0.00001 -0.00099 -0.00157 -0.00256 -0.02644 D4 3.12017 -0.00002 -0.00055 -0.00144 -0.00199 3.11818 D5 -1.25605 -0.00001 0.00027 0.00135 0.00162 -1.25443 D6 0.75228 0.00003 0.00044 0.00196 0.00240 0.75468 D7 2.89370 0.00004 0.00002 0.00136 0.00138 2.89507 D8 1.88788 -0.00002 0.00072 0.00145 0.00216 1.89004 D9 -2.38698 0.00002 0.00088 0.00206 0.00294 -2.38404 D10 -0.24556 0.00003 0.00046 0.00146 0.00192 -0.24364 D11 -0.24607 0.00003 0.00048 0.00170 0.00218 -0.24389 D12 1.88729 -0.00002 0.00074 0.00170 0.00244 1.88973 D13 -2.38749 0.00002 0.00090 0.00229 0.00318 -2.38431 D14 2.89312 0.00004 0.00005 0.00158 0.00162 2.89474 D15 -1.25670 -0.00001 0.00031 0.00157 0.00188 -1.25482 D16 0.75170 0.00003 0.00046 0.00216 0.00262 0.75432 D17 -1.32631 0.00002 0.00042 0.00000 0.00042 -1.32588 D18 2.91691 -0.00001 0.00026 -0.00010 0.00015 2.91706 D19 0.77230 -0.00004 0.00053 -0.00148 -0.00095 0.77135 D20 2.82998 0.00002 0.00023 -0.00055 -0.00032 2.82966 D21 0.79001 -0.00001 0.00006 -0.00065 -0.00059 0.78942 D22 -1.35460 -0.00004 0.00034 -0.00203 -0.00169 -1.35629 D23 0.81120 -0.00001 -0.00015 -0.00097 -0.00111 0.81009 D24 -1.22877 -0.00004 -0.00032 -0.00107 -0.00138 -1.23015 D25 2.90981 -0.00007 -0.00004 -0.00245 -0.00249 2.90732 D26 1.04275 0.00001 -0.00121 0.00007 -0.00113 1.04162 D27 3.08706 -0.00001 -0.00091 -0.00050 -0.00142 3.08565 D28 -1.05717 0.00006 -0.00126 0.00161 0.00035 -1.05682 D29 -3.14050 -0.00004 -0.00117 -0.00146 -0.00263 3.14006 D30 -1.09618 -0.00006 -0.00088 -0.00203 -0.00291 -1.09909 D31 1.04277 0.00001 -0.00122 0.00008 -0.00114 1.04162 D32 -1.09622 -0.00006 -0.00087 -0.00202 -0.00290 -1.09911 D33 0.94810 -0.00008 -0.00058 -0.00260 -0.00318 0.94492 D34 3.08705 -0.00001 -0.00092 -0.00049 -0.00141 3.08564 D35 0.77280 -0.00004 0.00051 -0.00172 -0.00121 0.77158 D36 -1.35407 -0.00004 0.00031 -0.00227 -0.00196 -1.35603 D37 2.91031 -0.00007 -0.00006 -0.00267 -0.00273 2.90757 D38 -1.32582 0.00001 0.00040 -0.00023 0.00016 -1.32565 D39 2.83050 0.00002 0.00019 -0.00078 -0.00058 2.82992 D40 0.81169 -0.00001 -0.00018 -0.00118 -0.00136 0.81034 D41 2.91739 -0.00001 0.00023 -0.00034 -0.00011 2.91728 D42 0.79052 -0.00001 0.00002 -0.00088 -0.00086 0.78966 D43 -1.22829 -0.00004 -0.00035 -0.00128 -0.00163 -1.22992 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.004403 0.001800 NO RMS Displacement 0.001231 0.001200 NO Predicted change in Energy=-2.398583D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664483 1.303213 -0.061382 2 1 0 1.196666 2.252277 -0.120386 3 6 0 -0.666896 1.301920 0.061668 4 6 0 1.497969 0.045421 -0.121663 5 1 0 1.879537 -0.092021 -1.146292 6 1 0 2.390827 0.162225 0.508349 7 6 0 0.701493 -1.195343 0.313753 8 1 0 0.603449 -1.194853 1.408330 9 1 0 1.246971 -2.108578 0.045926 10 6 0 -0.699080 -1.196580 -0.314111 11 1 0 -0.601062 -1.195476 -1.408690 12 1 0 -1.242789 -2.110969 -0.046618 13 6 0 -1.497920 0.042484 0.121799 14 1 0 -1.878970 -0.096016 1.146480 15 1 0 -2.391152 0.157704 -0.507970 16 1 0 -1.200914 2.249949 0.120706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089689 0.000000 3 C 1.337055 2.099806 0.000000 4 C 1.510091 2.227330 2.509789 0.000000 5 H 2.144776 2.648496 3.144291 1.101975 0.000000 6 H 2.146324 2.487899 3.293645 1.098978 1.750398 7 C 2.526832 3.509951 2.858734 1.537354 2.176429 8 H 2.898985 3.817275 3.108240 2.163175 3.061166 9 H 3.462821 4.364315 3.910835 2.175040 2.426526 10 C 2.858696 3.940304 2.526805 2.531131 2.926063 11 H 3.108101 4.096163 2.898840 2.757207 2.727607 12 H 3.910824 4.999429 3.462829 3.488180 3.877416 13 C 2.509777 3.493227 1.510098 3.005767 3.610176 14 H 3.144190 4.071728 2.144799 3.609974 4.402636 15 H 3.293712 4.172516 2.146340 3.909872 4.325344 16 H 2.099803 2.409673 1.089688 3.493230 4.071767 6 7 8 9 10 6 H 0.000000 7 C 2.175938 0.000000 8 H 2.417922 1.098960 0.000000 9 H 2.584335 1.096939 1.762146 0.000000 10 C 3.474236 1.534868 2.159489 2.179101 0.000000 11 H 3.803917 2.159504 3.063732 2.522873 1.098959 12 H 4.321870 2.179098 2.522843 2.491480 1.096941 13 C 3.909746 2.531103 2.757158 3.488159 1.537349 14 H 4.324935 2.925875 2.727346 3.877258 2.176398 15 H 4.888787 3.474250 3.803847 4.321894 2.175953 16 H 4.172465 3.940362 4.096385 4.999449 3.509909 11 12 13 14 15 11 H 0.000000 12 H 1.762152 0.000000 13 C 2.163169 2.175044 0.000000 14 H 3.061169 2.426571 1.101976 0.000000 15 H 2.418019 2.584271 1.098975 1.750402 0.000000 16 H 3.817044 4.364327 2.227356 2.648683 2.487847 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 0.666108 1.306241 -0.056709 2 1 0 1.199619 2.254785 -0.111954 3 6 0 -0.666130 1.306244 0.056677 4 6 0 1.498797 0.047640 -0.110801 5 1 0 1.887658 -0.090290 -1.132619 6 1 0 2.387172 0.163659 0.525661 7 6 0 0.697987 -1.192305 0.318962 8 1 0 0.592004 -1.191592 1.412799 9 1 0 1.244514 -2.106097 0.055202 10 6 0 -0.697994 -1.192268 -0.319049 11 1 0 -0.592034 -1.191388 -1.412887 12 1 0 -1.244509 -2.106101 -0.055406 13 6 0 -1.498781 0.047616 0.110916 14 1 0 -1.887390 -0.090396 1.132820 15 1 0 -2.387308 0.163621 -0.525330 16 1 0 -1.199649 2.254793 0.111733 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7139652 4.5258887 2.5415112 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 236.1541093336 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= 2.37D-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\jef15\03122017Transition Structures\__Transition Structures\Ex1\dablyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000090 0.000053 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19629511. 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) = -234.648297038 A.U. after 8 cycles NFock= 8 Conv=0.36D-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 0.000020288 -0.000080372 0.000001252 2 1 0.000013591 -0.000004076 -0.000006105 3 6 -0.000020301 -0.000083854 -0.000004215 4 6 -0.000074886 0.000133502 -0.000031301 5 1 0.000024117 -0.000011466 -0.000007629 6 1 0.000013211 -0.000028248 0.000024137 7 6 -0.000020120 0.000013697 0.000000898 8 1 0.000016265 -0.000014661 0.000042134 9 1 -0.000016155 -0.000007964 -0.000000368 10 6 0.000020063 0.000013815 -0.000001199 11 1 -0.000015858 -0.000015180 -0.000042464 12 1 0.000016388 -0.000007220 0.000000381 13 6 0.000075936 0.000134399 0.000034740 14 1 -0.000025501 -0.000009407 0.000007024 15 1 -0.000012638 -0.000028366 -0.000026125 16 1 -0.000014401 -0.000004598 0.000008840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134399 RMS 0.000039650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090437 RMS 0.000018157 Search for a local minimum. Step number 4 out of a maximum of 99 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= -2.50D-06 DEPred=-2.40D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-02 DXNew= 7.1692D-01 3.9563D-02 Trust test= 1.04D+00 RLast= 1.32D-02 DXMaxT set to 4.26D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00518 0.00565 0.01046 0.01350 0.01771 Eigenvalues --- 0.02935 0.03045 0.04140 0.04542 0.04878 Eigenvalues --- 0.05376 0.05726 0.06183 0.07401 0.08020 Eigenvalues --- 0.08081 0.09396 0.09421 0.09510 0.11954 Eigenvalues --- 0.12187 0.13944 0.16000 0.18695 0.19127 Eigenvalues --- 0.21972 0.27727 0.27948 0.28024 0.31490 Eigenvalues --- 0.31663 0.32552 0.32570 0.32812 0.32909 Eigenvalues --- 0.32913 0.33137 0.33166 0.34244 0.34994 Eigenvalues --- 0.35061 0.55724 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.62642253D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03431 -0.03354 -0.00076 Iteration 1 RMS(Cart)= 0.00023710 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05921 0.00000 0.00000 0.00001 0.00001 2.05922 R2 2.52667 0.00000 0.00002 0.00000 0.00002 2.52668 R3 2.85366 -0.00009 -0.00002 -0.00027 -0.00029 2.85336 R4 2.85367 -0.00009 -0.00002 -0.00028 -0.00030 2.85337 R5 2.05921 0.00000 0.00000 0.00001 0.00001 2.05922 R6 2.08243 0.00002 0.00000 0.00005 0.00006 2.08249 R7 2.07677 0.00002 0.00003 0.00006 0.00008 2.07685 R8 2.90518 0.00001 0.00002 0.00003 0.00005 2.90523 R9 2.07673 0.00004 0.00000 0.00012 0.00012 2.07685 R10 2.07292 0.00000 0.00002 -0.00001 0.00001 2.07293 R11 2.90048 -0.00002 0.00001 -0.00005 -0.00004 2.90044 R12 2.07673 0.00004 0.00001 0.00012 0.00012 2.07685 R13 2.07292 0.00000 0.00002 -0.00001 0.00001 2.07293 R14 2.90517 0.00001 0.00002 0.00004 0.00006 2.90523 R15 2.08243 0.00002 0.00000 0.00005 0.00005 2.08249 R16 2.07676 0.00002 0.00003 0.00006 0.00009 2.07685 A1 2.08533 0.00001 -0.00006 0.00007 0.00001 2.08534 A2 2.04173 -0.00002 0.00004 -0.00011 -0.00007 2.04166 A3 2.15612 0.00001 0.00002 0.00004 0.00006 2.15618 A4 2.15609 0.00001 0.00002 0.00006 0.00008 2.15617 A5 2.08533 0.00001 -0.00006 0.00007 0.00001 2.08534 A6 2.04176 -0.00002 0.00004 -0.00013 -0.00008 2.04167 A7 1.90934 0.00001 0.00003 0.00022 0.00025 1.90960 A8 1.91454 0.00002 -0.00003 0.00014 0.00010 1.91464 A9 1.95517 -0.00001 -0.00002 -0.00001 -0.00003 1.95514 A10 1.83897 0.00000 0.00002 -0.00007 -0.00004 1.83893 A11 1.91992 0.00000 0.00000 0.00005 0.00005 1.91997 A12 1.92232 -0.00003 0.00000 -0.00033 -0.00033 1.92199 A13 1.90494 0.00000 -0.00003 0.00005 0.00001 1.90495 A14 1.92318 0.00001 0.00004 0.00006 0.00009 1.92327 A15 1.93643 -0.00001 0.00001 0.00003 0.00004 1.93647 A16 1.86285 -0.00001 0.00001 -0.00013 -0.00012 1.86273 A17 1.90289 0.00002 -0.00003 0.00021 0.00018 1.90308 A18 1.93180 -0.00001 0.00000 -0.00021 -0.00021 1.93159 A19 1.90292 0.00002 -0.00003 0.00020 0.00017 1.90309 A20 1.93180 -0.00001 0.00000 -0.00021 -0.00021 1.93158 A21 1.93640 -0.00001 0.00001 0.00004 0.00005 1.93646 A22 1.86286 -0.00001 0.00001 -0.00013 -0.00012 1.86274 A23 1.90493 0.00000 -0.00003 0.00005 0.00001 1.90495 A24 1.92319 0.00001 0.00004 0.00005 0.00009 1.92328 A25 1.95513 -0.00001 -0.00002 0.00001 -0.00002 1.95512 A26 1.90937 0.00001 0.00003 0.00021 0.00024 1.90961 A27 1.91455 0.00002 -0.00003 0.00013 0.00009 1.91465 A28 1.91988 0.00000 0.00000 0.00007 0.00007 1.91995 A29 1.92235 -0.00003 0.00000 -0.00034 -0.00034 1.92200 A30 1.83898 0.00000 0.00002 -0.00007 -0.00005 1.83894 D1 3.11810 0.00000 -0.00007 -0.00010 -0.00017 3.11793 D2 -0.02047 0.00000 -0.00005 -0.00011 -0.00016 -0.02063 D3 -0.02644 0.00000 -0.00010 -0.00013 -0.00023 -0.02667 D4 3.11818 0.00000 -0.00007 -0.00015 -0.00022 3.11796 D5 -1.25443 0.00000 0.00006 0.00027 0.00033 -1.25410 D6 0.75468 0.00002 0.00009 0.00039 0.00048 0.75515 D7 2.89507 0.00000 0.00005 0.00006 0.00011 2.89518 D8 1.89004 0.00000 0.00008 0.00030 0.00039 1.89043 D9 -2.38404 0.00001 0.00011 0.00042 0.00053 -2.38350 D10 -0.24364 -0.00001 0.00007 0.00009 0.00016 -0.24348 D11 -0.24389 -0.00001 0.00008 0.00018 0.00026 -0.24363 D12 1.88973 0.00000 0.00009 0.00042 0.00051 1.89024 D13 -2.38431 0.00002 0.00012 0.00053 0.00064 -2.38367 D14 2.89474 0.00000 0.00006 0.00020 0.00025 2.89500 D15 -1.25482 0.00000 0.00007 0.00043 0.00050 -1.25431 D16 0.75432 0.00002 0.00009 0.00054 0.00064 0.75496 D17 -1.32588 -0.00001 0.00002 -0.00041 -0.00039 -1.32628 D18 2.91706 -0.00001 0.00001 -0.00032 -0.00031 2.91675 D19 0.77135 0.00001 -0.00003 -0.00011 -0.00013 0.77121 D20 2.82966 -0.00002 -0.00001 -0.00072 -0.00073 2.82893 D21 0.78942 -0.00001 -0.00002 -0.00063 -0.00065 0.78877 D22 -1.35629 0.00000 -0.00005 -0.00042 -0.00047 -1.35676 D23 0.81009 0.00000 -0.00004 -0.00048 -0.00052 0.80957 D24 -1.23015 0.00000 -0.00005 -0.00038 -0.00044 -1.23058 D25 2.90732 0.00001 -0.00009 -0.00017 -0.00026 2.90706 D26 1.04162 0.00000 -0.00005 0.00039 0.00033 1.04195 D27 3.08565 0.00000 -0.00006 0.00023 0.00017 3.08582 D28 -1.05682 0.00000 0.00000 0.00017 0.00017 -1.05665 D29 3.14006 0.00001 -0.00010 0.00060 0.00049 3.14055 D30 -1.09909 0.00000 -0.00011 0.00044 0.00033 -1.09877 D31 1.04162 0.00000 -0.00005 0.00038 0.00033 1.04195 D32 -1.09911 0.00000 -0.00011 0.00044 0.00034 -1.09878 D33 0.94492 -0.00001 -0.00012 0.00029 0.00017 0.94509 D34 3.08564 0.00000 -0.00006 0.00023 0.00017 3.08581 D35 0.77158 0.00001 -0.00004 -0.00019 -0.00022 0.77136 D36 -1.35603 0.00000 -0.00006 -0.00051 -0.00057 -1.35661 D37 2.90757 0.00001 -0.00009 -0.00027 -0.00036 2.90721 D38 -1.32565 -0.00001 0.00001 -0.00049 -0.00048 -1.32614 D39 2.82992 -0.00002 -0.00002 -0.00081 -0.00083 2.82908 D40 0.81034 0.00000 -0.00005 -0.00057 -0.00062 0.80972 D41 2.91728 -0.00001 0.00000 -0.00040 -0.00040 2.91688 D42 0.78966 -0.00001 -0.00003 -0.00072 -0.00075 0.78891 D43 -1.22992 0.00000 -0.00006 -0.00047 -0.00053 -1.23045 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000852 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-9.933041D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3371 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5101 -DE/DX = -0.0001 ! ! R4 R(3,13) 1.5101 -DE/DX = -0.0001 ! ! R5 R(3,16) 1.0897 -DE/DX = 0.0 ! ! R6 R(4,5) 1.102 -DE/DX = 0.0 ! ! R7 R(4,6) 1.099 -DE/DX = 0.0 ! ! R8 R(4,7) 1.5374 -DE/DX = 0.0 ! ! R9 R(7,8) 1.099 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0969 -DE/DX = 0.0 ! ! R11 R(7,10) 1.5349 -DE/DX = 0.0 ! ! R12 R(10,11) 1.099 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0969 -DE/DX = 0.0 ! ! R14 R(10,13) 1.5373 -DE/DX = 0.0 ! ! R15 R(13,14) 1.102 -DE/DX = 0.0 ! ! R16 R(13,15) 1.099 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.4809 -DE/DX = 0.0 ! ! A2 A(2,1,4) 116.9823 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.5366 -DE/DX = 0.0 ! ! A4 A(1,3,13) 123.535 -DE/DX = 0.0 ! ! A5 A(1,3,16) 119.4807 -DE/DX = 0.0 ! ! A6 A(13,3,16) 116.9841 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.3974 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6949 -DE/DX = 0.0 ! ! A9 A(1,4,7) 112.0229 -DE/DX = 0.0 ! ! A10 A(5,4,6) 105.3654 -DE/DX = 0.0 ! ! A11 A(5,4,7) 110.0033 -DE/DX = 0.0 ! ! A12 A(6,4,7) 110.1408 -DE/DX = 0.0 ! ! A13 A(4,7,8) 109.1448 -DE/DX = 0.0 ! ! A14 A(4,7,9) 110.1901 -DE/DX = 0.0 ! ! A15 A(4,7,10) 110.9495 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.7334 -DE/DX = 0.0 ! ! A17 A(8,7,10) 109.0278 -DE/DX = 0.0 ! ! A18 A(9,7,10) 110.6841 -DE/DX = 0.0 ! ! A19 A(7,10,11) 109.0291 -DE/DX = 0.0 ! ! A20 A(7,10,12) 110.6837 -DE/DX = 0.0 ! ! A21 A(7,10,13) 110.9478 -DE/DX = 0.0 ! ! A22 A(11,10,12) 106.7339 -DE/DX = 0.0 ! ! A23 A(11,10,13) 109.1446 -DE/DX = 0.0 ! ! A24 A(12,10,13) 110.1907 -DE/DX = 0.0 ! ! A25 A(3,13,10) 112.021 -DE/DX = 0.0 ! ! A26 A(3,13,14) 109.3986 -DE/DX = 0.0 ! ! A27 A(3,13,15) 109.6958 -DE/DX = 0.0 ! ! A28 A(10,13,14) 110.0012 -DE/DX = 0.0 ! ! A29 A(10,13,15) 110.1424 -DE/DX = 0.0 ! ! A30 A(14,13,15) 105.3658 -DE/DX = 0.0 ! ! D1 D(2,1,3,13) 178.6537 -DE/DX = 0.0 ! ! D2 D(2,1,3,16) -1.1728 -DE/DX = 0.0 ! ! D3 D(4,1,3,13) -1.5151 -DE/DX = 0.0 ! ! D4 D(4,1,3,16) 178.6583 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) -71.8736 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) 43.2398 -DE/DX = 0.0 ! ! D7 D(2,1,4,7) 165.8756 -DE/DX = 0.0 ! ! D8 D(3,1,4,5) 108.2914 -DE/DX = 0.0 ! ! D9 D(3,1,4,6) -136.5952 -DE/DX = 0.0 ! ! D10 D(3,1,4,7) -13.9595 -DE/DX = 0.0 ! ! D11 D(1,3,13,10) -13.9739 -DE/DX = 0.0 ! ! D12 D(1,3,13,14) 108.2738 -DE/DX = 0.0 ! ! D13 D(1,3,13,15) -136.6111 -DE/DX = 0.0 ! ! D14 D(16,3,13,10) 165.8566 -DE/DX = 0.0 ! ! D15 D(16,3,13,14) -71.8957 -DE/DX = 0.0 ! ! D16 D(16,3,13,15) 43.2194 -DE/DX = 0.0 ! ! D17 D(1,4,7,8) -75.9675 -DE/DX = 0.0 ! ! D18 D(1,4,7,9) 167.1354 -DE/DX = 0.0 ! ! D19 D(1,4,7,10) 44.1949 -DE/DX = 0.0 ! ! D20 D(5,4,7,8) 162.1278 -DE/DX = 0.0 ! ! D21 D(5,4,7,9) 45.2307 -DE/DX = 0.0 ! ! D22 D(5,4,7,10) -77.7097 -DE/DX = 0.0 ! ! D23 D(6,4,7,8) 46.4148 -DE/DX = 0.0 ! ! D24 D(6,4,7,9) -70.4824 -DE/DX = 0.0 ! ! D25 D(6,4,7,10) 166.5772 -DE/DX = 0.0 ! ! D26 D(4,7,10,11) 59.6802 -DE/DX = 0.0 ! ! D27 D(4,7,10,12) 176.7946 -DE/DX = 0.0 ! ! D28 D(4,7,10,13) -60.5513 -DE/DX = 0.0 ! ! D29 D(8,7,10,11) 179.9121 -DE/DX = 0.0 ! ! D30 D(8,7,10,12) -62.9735 -DE/DX = 0.0 ! ! D31 D(8,7,10,13) 59.6806 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) -62.9746 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) 54.1398 -DE/DX = 0.0 ! ! D34 D(9,7,10,13) 176.7939 -DE/DX = 0.0 ! ! D35 D(7,10,13,3) 44.2085 -DE/DX = 0.0 ! ! D36 D(7,10,13,14) -77.695 -DE/DX = 0.0 ! ! D37 D(7,10,13,15) 166.5917 -DE/DX = 0.0 ! ! D38 D(11,10,13,3) -75.9543 -DE/DX = 0.0 ! ! D39 D(11,10,13,14) 162.1422 -DE/DX = 0.0 ! ! D40 D(11,10,13,15) 46.4289 -DE/DX = 0.0 ! ! D41 D(12,10,13,3) 167.1477 -DE/DX = 0.0 ! ! D42 D(12,10,13,14) 45.2442 -DE/DX = 0.0 ! ! D43 D(12,10,13,15) -70.4691 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664483 1.303213 -0.061382 2 1 0 1.196666 2.252277 -0.120386 3 6 0 -0.666896 1.301920 0.061668 4 6 0 1.497969 0.045421 -0.121663 5 1 0 1.879537 -0.092021 -1.146292 6 1 0 2.390827 0.162225 0.508349 7 6 0 0.701493 -1.195343 0.313753 8 1 0 0.603449 -1.194853 1.408330 9 1 0 1.246971 -2.108578 0.045926 10 6 0 -0.699080 -1.196580 -0.314111 11 1 0 -0.601062 -1.195476 -1.408690 12 1 0 -1.242789 -2.110969 -0.046618 13 6 0 -1.497920 0.042484 0.121799 14 1 0 -1.878970 -0.096016 1.146480 15 1 0 -2.391152 0.157704 -0.507970 16 1 0 -1.200914 2.249949 0.120706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089689 0.000000 3 C 1.337055 2.099806 0.000000 4 C 1.510091 2.227330 2.509789 0.000000 5 H 2.144776 2.648496 3.144291 1.101975 0.000000 6 H 2.146324 2.487899 3.293645 1.098978 1.750398 7 C 2.526832 3.509951 2.858734 1.537354 2.176429 8 H 2.898985 3.817275 3.108240 2.163175 3.061166 9 H 3.462821 4.364315 3.910835 2.175040 2.426526 10 C 2.858696 3.940304 2.526805 2.531131 2.926063 11 H 3.108101 4.096163 2.898840 2.757207 2.727607 12 H 3.910824 4.999429 3.462829 3.488180 3.877416 13 C 2.509777 3.493227 1.510098 3.005767 3.610176 14 H 3.144190 4.071728 2.144799 3.609974 4.402636 15 H 3.293712 4.172516 2.146340 3.909872 4.325344 16 H 2.099803 2.409673 1.089688 3.493230 4.071767 6 7 8 9 10 6 H 0.000000 7 C 2.175938 0.000000 8 H 2.417922 1.098960 0.000000 9 H 2.584335 1.096939 1.762146 0.000000 10 C 3.474236 1.534868 2.159489 2.179101 0.000000 11 H 3.803917 2.159504 3.063732 2.522873 1.098959 12 H 4.321870 2.179098 2.522843 2.491480 1.096941 13 C 3.909746 2.531103 2.757158 3.488159 1.537349 14 H 4.324935 2.925875 2.727346 3.877258 2.176398 15 H 4.888787 3.474250 3.803847 4.321894 2.175953 16 H 4.172465 3.940362 4.096385 4.999449 3.509909 11 12 13 14 15 11 H 0.000000 12 H 1.762152 0.000000 13 C 2.163169 2.175044 0.000000 14 H 3.061169 2.426571 1.101976 0.000000 15 H 2.418019 2.584271 1.098975 1.750402 0.000000 16 H 3.817044 4.364327 2.227356 2.648683 2.487847 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 0.666108 1.306241 -0.056709 2 1 0 1.199619 2.254785 -0.111954 3 6 0 -0.666130 1.306244 0.056677 4 6 0 1.498797 0.047640 -0.110801 5 1 0 1.887658 -0.090290 -1.132619 6 1 0 2.387172 0.163659 0.525661 7 6 0 0.697987 -1.192305 0.318962 8 1 0 0.592004 -1.191592 1.412799 9 1 0 1.244514 -2.106097 0.055202 10 6 0 -0.697994 -1.192268 -0.319049 11 1 0 -0.592034 -1.191388 -1.412887 12 1 0 -1.244509 -2.106101 -0.055406 13 6 0 -1.498781 0.047616 0.110916 14 1 0 -1.887390 -0.090396 1.132820 15 1 0 -2.387308 0.163621 -0.525330 16 1 0 -1.199649 2.254793 0.111733 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7139652 4.5258887 2.5415112 ********************************************************************** 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 -- -10.17980 -10.17980 -10.17647 -10.17625 -10.17488 Alpha occ. eigenvalues -- -10.17402 -0.82298 -0.73359 -0.73190 -0.61242 Alpha occ. eigenvalues -- -0.59191 -0.50417 -0.48523 -0.44097 -0.41968 Alpha occ. eigenvalues -- -0.39997 -0.38139 -0.37419 -0.37184 -0.32255 Alpha occ. eigenvalues -- -0.31091 -0.29924 -0.23346 Alpha virt. eigenvalues -- 0.03417 0.09210 0.13077 0.13705 0.14144 Alpha virt. eigenvalues -- 0.16813 0.16902 0.17238 0.18760 0.19554 Alpha virt. eigenvalues -- 0.20065 0.24038 0.24083 0.26104 0.26513 Alpha virt. eigenvalues -- 0.34481 0.44028 0.50301 0.52608 0.54487 Alpha virt. eigenvalues -- 0.56711 0.58088 0.59608 0.62306 0.63181 Alpha virt. eigenvalues -- 0.65789 0.67604 0.67848 0.72330 0.73304 Alpha virt. eigenvalues -- 0.78611 0.81932 0.83184 0.85699 0.86080 Alpha virt. eigenvalues -- 0.87100 0.89935 0.90847 0.91598 0.93455 Alpha virt. eigenvalues -- 0.95810 0.96276 0.96779 1.00831 1.10213 Alpha virt. eigenvalues -- 1.12360 1.19910 1.27342 1.43159 1.43580 Alpha virt. eigenvalues -- 1.47283 1.53211 1.63022 1.64314 1.69919 Alpha virt. eigenvalues -- 1.73200 1.82097 1.85073 1.90256 1.91613 Alpha virt. eigenvalues -- 1.94265 1.95899 1.97491 2.02527 2.10814 Alpha virt. eigenvalues -- 2.14598 2.17252 2.18059 2.28860 2.35823 Alpha virt. eigenvalues -- 2.36042 2.39024 2.40645 2.48301 2.52737 Alpha virt. eigenvalues -- 2.56682 2.58078 2.68209 2.69294 2.88602 Alpha virt. eigenvalues -- 3.01609 4.11989 4.19903 4.22266 4.41246 Alpha virt. eigenvalues -- 4.47975 4.58994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.849113 0.361033 0.713862 0.376636 -0.034952 -0.034185 2 H 0.361033 0.618408 -0.040047 -0.055062 0.001340 -0.003233 3 C 0.713862 -0.040047 4.849123 -0.035342 -0.003120 0.001917 4 C 0.376636 -0.055062 -0.035342 5.036241 0.361230 0.368056 5 H -0.034952 0.001340 -0.003120 0.361230 0.606924 -0.040488 6 H -0.034185 -0.003233 0.001917 0.368056 -0.040488 0.605387 7 C -0.038217 0.004599 -0.014367 0.373907 -0.031876 -0.034472 8 H -0.002196 -0.000047 0.000796 -0.039954 0.005591 -0.005913 9 H 0.004196 -0.000142 0.000445 -0.032384 -0.005337 -0.000940 10 C -0.014362 -0.000158 -0.038218 -0.038593 -0.005628 0.005282 11 H 0.000796 -0.000068 -0.002196 -0.003872 0.003214 0.000076 12 H 0.000445 0.000010 0.004197 0.004589 -0.000140 -0.000140 13 C -0.035345 0.006575 0.376629 -0.029250 0.001107 0.000157 14 H -0.003123 -0.000204 -0.034951 0.001107 -0.000059 0.000087 15 H 0.001919 -0.000155 -0.034182 0.000157 0.000087 -0.000005 16 H -0.040046 -0.009898 0.361035 0.006575 -0.000204 -0.000155 7 8 9 10 11 12 1 C -0.038217 -0.002196 0.004196 -0.014362 0.000796 0.000445 2 H 0.004599 -0.000047 -0.000142 -0.000158 -0.000068 0.000010 3 C -0.014367 0.000796 0.000445 -0.038218 -0.002196 0.004197 4 C 0.373907 -0.039954 -0.032384 -0.038593 -0.003872 0.004589 5 H -0.031876 0.005591 -0.005337 -0.005628 0.003214 -0.000140 6 H -0.034472 -0.005913 -0.000940 0.005282 0.000076 -0.000140 7 C 4.996461 0.377961 0.368712 0.376875 -0.043753 -0.033806 8 H 0.377961 0.607770 -0.037221 -0.043753 0.006003 -0.003676 9 H 0.368712 -0.037221 0.609732 -0.033805 -0.003675 -0.003220 10 C 0.376875 -0.043753 -0.033805 4.996444 0.377961 0.368712 11 H -0.043753 0.006003 -0.003675 0.377961 0.607768 -0.037221 12 H -0.033806 -0.003676 -0.003220 0.368712 -0.037221 0.609736 13 C -0.038590 -0.003874 0.004589 0.373917 -0.039957 -0.032385 14 H -0.005632 0.003216 -0.000140 -0.031880 0.005591 -0.005335 15 H 0.005282 0.000076 -0.000140 -0.034469 -0.005911 -0.000942 16 H -0.000158 -0.000068 0.000010 0.004599 -0.000047 -0.000142 13 14 15 16 1 C -0.035345 -0.003123 0.001919 -0.040046 2 H 0.006575 -0.000204 -0.000155 -0.009898 3 C 0.376629 -0.034951 -0.034182 0.361035 4 C -0.029250 0.001107 0.000157 0.006575 5 H 0.001107 -0.000059 0.000087 -0.000204 6 H 0.000157 0.000087 -0.000005 -0.000155 7 C -0.038590 -0.005632 0.005282 -0.000158 8 H -0.003874 0.003216 0.000076 -0.000068 9 H 0.004589 -0.000140 -0.000140 0.000010 10 C 0.373917 -0.031880 -0.034469 0.004599 11 H -0.039957 0.005591 -0.005911 -0.000047 12 H -0.032385 -0.005335 -0.000942 -0.000142 13 C 5.036243 0.361230 0.368054 -0.055060 14 H 0.361230 0.606924 -0.040487 0.001342 15 H 0.368054 -0.040487 0.605387 -0.003236 16 H -0.055060 0.001342 -0.003236 0.618402 Mulliken charges: 1 1 C -0.105574 2 H 0.117050 3 C -0.105582 4 C -0.294039 5 H 0.142311 6 H 0.138569 7 C -0.262925 8 H 0.135291 9 H 0.129322 10 C -0.262923 11 H 0.135292 12 H 0.129319 13 C -0.294037 14 H 0.142312 15 H 0.138564 16 H 0.117052 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011476 3 C 0.011470 4 C -0.013159 7 C 0.001687 10 C 0.001687 13 C -0.013162 Electronic spatial extent (au): = 553.4204 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.2276 Z= 0.0000 Tot= 0.2276 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7092 YY= -37.7117 ZZ= -38.8742 XY= 0.0000 XZ= -0.2512 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0558 YY= 0.0533 ZZ= -1.1091 XY= 0.0000 XZ= -0.2512 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 2.1462 ZZZ= 0.0003 XYY= -0.0001 XXY= 1.5265 XXZ= -0.0003 XZZ= 0.0004 YZZ= -2.2366 YYZ= -0.0007 XYZ= 0.2383 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -346.4694 YYYY= -320.9333 ZZZZ= -78.2184 XXXY= -0.0003 XXXZ= 2.0230 YYYX= -0.0003 YYYZ= -0.0016 ZZZX= -1.1226 ZZZY= -0.0003 XXYY= -109.5585 XXZZ= -70.0275 YYZZ= -72.7984 XXYZ= -0.0003 YYXZ= -1.5185 ZZXY= 0.0002 N-N= 2.361541093336D+02 E-N=-1.014552878587D+03 KE= 2.322647486308D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RB3LYP|6-31G(d)|C6H10|JEF15|05-Dec -2017|0||# opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafin e||Title Card Required||0,1|C,0.6644832291,1.3032131757,-0.0613821122| H,1.1966660345,2.2522767195,-0.1203855059|C,-0.666896444,1.3019200202, 0.0616680479|C,1.4979688765,0.0454208422,-0.1216634584|H,1.8795374752, -0.0920208829,-1.1462921649|H,2.3908265864,0.1622251297,0.5083488987|C ,0.7014926356,-1.1953430595,0.313752912|H,0.6034491759,-1.1948534273,1 .4083304257|H,1.2469705767,-2.1085784036,0.0459263702|C,-0.6990802811, -1.1965795346,-0.314111412|H,-0.6010616204,-1.1954760093,-1.4086900836 |H,-1.2427885419,-2.1109686231,-0.0466181916|C,-1.497920349,0.04248421 29,0.1217993631|H,-1.8789703234,-0.0960158164,1.1464799806|H,-2.391151 5955,0.1577039743,-0.507969681|H,-1.2009144348,2.2499486819,0.12070561 13||Version=EM64W-G09RevD.01|State=1-A|HF=-234.648297|RMSD=3.559e-009| RMSF=3.965e-005|Dipole=0.0001072,-0.0895334,-0.0000161|Quadrupole=0.78 21737,0.0396466,-0.8218203,0.0007343,-0.1984152,-0.0002881|PG=C01 [X(C 6H10)]||@ SACRED COWS MAKE GREAT HAMBURGERS -- ROBERT REISNER Job cpu time: 0 days 0 hours 1 minutes 35.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 05 18:11:02 2017.