Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7288. 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 09-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hjw13\Lab Reports\Year 3\Computational\TransitionState s\react_anti2dft.chk Default route: MaxDisk=10GB ---------------------------------------------- # opt rb3lyp/6-31g(d) geom=connectivity genchk ---------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5,116=1/1,2,3; 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=3/3(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=-5,116=1/1,2,3; 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=3/3(-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 -2.95624 -0.21898 0.14652 H -2.97491 -1.29345 0.15358 H -3.87297 0.27447 0.40781 C -1.8702 0.45421 -0.16902 H -1.89037 1.53095 -0.16538 C -0.54388 -0.16953 -0.52753 H -0.64933 -1.2465 -0.60322 H -0.20989 0.19832 -1.49271 C 0.54388 0.16946 0.52761 H 0.20994 -0.19844 1.49279 H 0.64928 1.24643 0.60333 C 1.87022 -0.45422 0.16897 H 1.89031 -1.53095 0.16477 C 2.95624 0.21905 -0.14648 H 2.97488 1.29352 -0.15334 H 3.87291 -0.27432 -0.40808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0848 estimate D2E/DX2 ! ! R7 R(6,8) 1.0856 estimate D2E/DX2 ! ! R8 R(6,9) 1.5529 estimate D2E/DX2 ! ! R9 R(9,10) 1.0856 estimate D2E/DX2 ! ! R10 R(9,11) 1.0848 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 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) 116.3081 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8234 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8682 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.678 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.8106 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5037 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9703 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9756 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3486 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.7154 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4046 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.3396 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.3406 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4034 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3459 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.716 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9777 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9706 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5044 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8095 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6779 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8233 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8684 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3081 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9681 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -1.0932 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.1747 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.1134 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 6.7868 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 125.2482 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -114.6506 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -174.2348 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -55.7734 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 64.3278 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 58.9406 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -58.2307 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -179.995 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -62.8258 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -179.9971 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.2386 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -179.9965 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 62.8322 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.932 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -64.2983 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 114.6556 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 55.8036 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -125.2424 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 174.2673 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -6.7787 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 1.0956 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.0996 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.991 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.1862 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956242 -0.218978 0.146521 2 1 0 -2.974909 -1.293445 0.153583 3 1 0 -3.872965 0.274467 0.407807 4 6 0 -1.870198 0.454206 -0.169017 5 1 0 -1.890368 1.530947 -0.165378 6 6 0 -0.543875 -0.169530 -0.527530 7 1 0 -0.649331 -1.246498 -0.603222 8 1 0 -0.209889 0.198316 -1.492714 9 6 0 0.543877 0.169459 0.527614 10 1 0 0.209936 -0.198435 1.492790 11 1 0 0.649281 1.246431 0.603327 12 6 0 1.870223 -0.454215 0.168973 13 1 0 1.890313 -1.530953 0.164769 14 6 0 2.956238 0.219052 -0.146484 15 1 0 2.974879 1.293523 -0.153342 16 1 0 3.872912 -0.274320 -0.408077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074652 0.000000 3 H 1.073378 1.824687 0.000000 4 C 1.316143 2.092544 2.091915 0.000000 5 H 2.072584 3.042229 2.416190 1.076936 0.000000 6 C 2.505255 2.763517 3.486378 1.508877 2.199050 7 H 2.634341 2.446073 3.705041 2.138094 3.073448 8 H 3.225474 3.546968 4.127457 2.138757 2.522248 9 C 3.542167 3.829079 4.419714 2.528662 2.873923 10 H 3.440573 3.624329 4.250989 2.741259 3.186151 11 H 3.918659 4.448370 4.629649 2.751710 2.668646 12 C 4.832246 4.917301 5.794155 3.863964 4.265525 13 H 5.021026 4.871029 6.044335 4.265409 4.876246 14 C 5.935920 6.128311 6.851885 4.832214 5.021057 15 H 6.128277 6.495120 6.945958 4.917262 4.871052 16 H 6.851860 6.945987 7.808037 5.794067 6.044277 6 7 8 9 10 6 C 0.000000 7 H 1.084763 0.000000 8 H 1.085559 1.752653 0.000000 9 C 1.552883 2.169670 2.156553 0.000000 10 H 2.156562 2.496005 3.040871 1.085554 0.000000 11 H 2.169655 3.058897 2.496018 1.084763 1.752657 12 C 2.528642 2.751754 2.741143 1.508902 2.138801 13 H 2.873677 2.668430 3.185666 2.199079 2.522481 14 C 3.542172 3.918747 3.440512 2.505265 3.225475 15 H 3.829121 4.448483 3.624382 2.763511 3.546914 16 H 4.419644 4.629675 4.250775 3.486392 4.127523 11 12 13 14 15 11 H 0.000000 12 C 2.138121 0.000000 13 H 3.073492 1.076934 0.000000 14 C 2.634345 1.316142 2.072581 0.000000 15 H 2.446052 2.092544 3.042227 1.074655 0.000000 16 H 3.705053 2.091916 2.416191 1.073377 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 -2.956242 -0.218978 0.146521 2 1 0 -2.974909 -1.293445 0.153583 3 1 0 -3.872965 0.274467 0.407807 4 6 0 -1.870198 0.454206 -0.169017 5 1 0 -1.890368 1.530947 -0.165378 6 6 0 -0.543875 -0.169530 -0.527530 7 1 0 -0.649331 -1.246498 -0.603222 8 1 0 -0.209889 0.198316 -1.492714 9 6 0 0.543877 0.169459 0.527614 10 1 0 0.209936 -0.198435 1.492790 11 1 0 0.649281 1.246431 0.603327 12 6 0 1.870223 -0.454215 0.168973 13 1 0 1.890313 -1.530953 0.164769 14 6 0 2.956238 0.219052 -0.146484 15 1 0 2.974879 1.293523 -0.153342 16 1 0 3.872912 -0.274320 -0.408077 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9034531 1.3638987 1.3466859 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 213.0953483673 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=19626819. 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) = -234.609547652 A.U. after 13 cycles NFock= 13 Conv=0.25D-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 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81016 -0.77125 -0.71179 -0.63159 Alpha occ. eigenvalues -- -0.55832 -0.54967 -0.47883 -0.46003 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40157 -0.38036 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32615 -0.26175 -0.24779 Alpha virt. eigenvalues -- 0.02332 0.03337 0.11078 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15106 0.15611 0.16312 0.19169 0.19233 Alpha virt. eigenvalues -- 0.19683 0.20899 0.24096 0.29673 0.31578 Alpha virt. eigenvalues -- 0.37757 0.38181 0.48663 0.50988 0.53037 Alpha virt. eigenvalues -- 0.53214 0.54912 0.58117 0.60412 0.60610 Alpha virt. eigenvalues -- 0.65289 0.67155 0.68470 0.69643 0.70103 Alpha virt. eigenvalues -- 0.75213 0.76900 0.79558 0.84319 0.85744 Alpha virt. eigenvalues -- 0.87448 0.88792 0.90952 0.91331 0.94481 Alpha virt. eigenvalues -- 0.94559 0.96765 0.97901 1.00198 1.11373 Alpha virt. eigenvalues -- 1.18440 1.19745 1.31243 1.32493 1.34810 Alpha virt. eigenvalues -- 1.37441 1.47138 1.49152 1.60028 1.61914 Alpha virt. eigenvalues -- 1.68262 1.71872 1.75974 1.84556 1.91063 Alpha virt. eigenvalues -- 1.92668 1.95283 2.00603 2.00714 2.02945 Alpha virt. eigenvalues -- 2.10829 2.14553 2.21390 2.25219 2.26404 Alpha virt. eigenvalues -- 2.37027 2.38051 2.43405 2.47891 2.51591 Alpha virt. eigenvalues -- 2.61160 2.64069 2.79174 2.80636 2.87307 Alpha virt. eigenvalues -- 2.94869 4.11923 4.14381 4.19007 4.33371 Alpha virt. eigenvalues -- 4.40025 4.51778 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993756 0.370518 0.366700 0.696103 -0.049095 -0.032580 2 H 0.370518 0.575951 -0.045749 -0.035491 0.006652 -0.013610 3 H 0.366700 -0.045749 0.570547 -0.024939 -0.008986 0.005339 4 C 0.696103 -0.035491 -0.024939 4.758299 0.368940 0.389224 5 H -0.049095 0.006652 -0.008986 0.368940 0.610587 -0.057383 6 C -0.032580 -0.013610 0.005339 0.389224 -0.057383 5.051656 7 H -0.007221 0.007239 0.000047 -0.037334 0.005550 0.369319 8 H 0.001490 0.000174 -0.000224 -0.031315 -0.002383 0.364676 9 C -0.002434 0.000233 -0.000113 -0.043180 -0.001888 0.355111 10 H 0.002031 0.000101 -0.000066 0.000364 -0.000183 -0.043131 11 H 0.000078 0.000025 0.000005 -0.002159 0.003951 -0.038305 12 C -0.000024 -0.000013 0.000002 0.004244 0.000007 -0.043177 13 H 0.000001 0.000000 0.000000 0.000007 0.000006 -0.001889 14 C -0.000002 0.000000 0.000000 -0.000024 0.000001 -0.002434 15 H 0.000000 0.000000 0.000000 -0.000013 0.000000 0.000233 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000113 7 8 9 10 11 12 1 C -0.007221 0.001490 -0.002434 0.002031 0.000078 -0.000024 2 H 0.007239 0.000174 0.000233 0.000101 0.000025 -0.000013 3 H 0.000047 -0.000224 -0.000113 -0.000066 0.000005 0.000002 4 C -0.037334 -0.031315 -0.043180 0.000364 -0.002159 0.004244 5 H 0.005550 -0.002383 -0.001888 -0.000183 0.003951 0.000007 6 C 0.369319 0.364676 0.355111 -0.043131 -0.038305 -0.043177 7 H 0.594863 -0.035780 -0.038303 -0.004714 0.005537 -0.002161 8 H -0.035780 0.592126 -0.043135 0.006383 -0.004713 0.000365 9 C -0.038303 -0.043135 5.051662 0.364675 0.369318 0.389214 10 H -0.004714 0.006383 0.364675 0.592120 -0.035779 -0.031317 11 H 0.005537 -0.004713 0.369318 -0.035779 0.594862 -0.037331 12 C -0.002161 0.000365 0.389214 -0.031317 -0.037331 4.758307 13 H 0.003953 -0.000183 -0.057384 -0.002379 0.005549 0.368938 14 C 0.000078 0.002031 -0.032578 0.001490 -0.007220 0.696103 15 H 0.000025 0.000101 -0.013610 0.000174 0.007239 -0.035490 16 H 0.000005 -0.000066 0.005339 -0.000224 0.000047 -0.024940 13 14 15 16 1 C 0.000001 -0.000002 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000007 -0.000024 -0.000013 0.000002 5 H 0.000006 0.000001 0.000000 0.000000 6 C -0.001889 -0.002434 0.000233 -0.000113 7 H 0.003953 0.000078 0.000025 0.000005 8 H -0.000183 0.002031 0.000101 -0.000066 9 C -0.057384 -0.032578 -0.013610 0.005339 10 H -0.002379 0.001490 0.000174 -0.000224 11 H 0.005549 -0.007220 0.007239 0.000047 12 C 0.368938 0.696103 -0.035490 -0.024940 13 H 0.610589 -0.049095 0.006652 -0.008986 14 C -0.049095 4.993755 0.370518 0.366701 15 H 0.006652 0.370518 0.575951 -0.045750 16 H -0.008986 0.366701 -0.045750 0.570548 Mulliken charges: 1 1 C -0.339322 2 H 0.133970 3 H 0.137436 4 C -0.042728 5 H 0.124225 6 C -0.302936 7 H 0.138896 8 H 0.150454 9 C -0.302926 10 H 0.150456 11 H 0.138896 12 C -0.042727 13 H 0.124223 14 C -0.339323 15 H 0.133970 16 H 0.137436 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067916 4 C 0.081497 6 C -0.013586 9 C -0.013574 12 C 0.081495 14 C -0.067917 Electronic spatial extent (au): = 908.1688 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= -0.0003 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4330 YY= -35.6267 ZZ= -40.3332 XY= -0.1191 XZ= -1.2064 YZ= -0.2600 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3021 YY= 2.5043 ZZ= -2.2022 XY= -0.1191 XZ= -1.2064 YZ= -0.2600 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0030 YYY= 0.0001 ZZZ= -0.0003 XYY= -0.0003 XXY= 0.0009 XXZ= -0.0033 XZZ= 0.0004 YZZ= 0.0000 YYZ= -0.0008 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.8989 YYYY= -98.7756 ZZZZ= -86.3488 XXXY= -6.2868 XXXZ= -27.8142 YYYX= 0.9403 YYYZ= -0.2269 ZZZX= 0.1002 ZZZY= -1.1449 XXYY= -182.6311 XXZZ= -209.6561 YYZZ= -33.1649 XXYZ= 1.1734 YYXZ= -0.2567 ZZXY= -0.1620 N-N= 2.130953483673D+02 E-N=-9.683911881617D+02 KE= 2.325011926525D+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 -0.010362793 -0.004748227 0.002930991 2 1 -0.000123700 -0.010013257 -0.000016770 3 1 -0.008663851 0.004423091 0.002541737 4 6 0.019008469 -0.001561683 -0.007199363 5 1 -0.000417766 0.010240206 0.000330437 6 6 -0.003581970 0.008494414 0.012527130 7 1 -0.000989043 -0.008110606 -0.001381696 8 1 0.002838457 0.002117942 -0.007753304 9 6 0.003592744 -0.008499580 -0.012531254 10 1 -0.002839362 -0.002119755 0.007755729 11 1 0.000991455 0.008109333 0.001384722 12 6 -0.019024774 0.001569545 0.007180533 13 1 0.000419843 -0.010241611 -0.000318475 14 6 0.010361430 0.004751513 -0.002936096 15 1 0.000126169 0.010011545 0.000027240 16 1 0.008664694 -0.004422873 -0.002541561 ------------------------------------------------------------------- Cartesian Forces: Max 0.019024774 RMS 0.007200197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022400829 RMS 0.005333720 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00648 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04206 Eigenvalues --- 0.04206 0.05449 0.05449 0.09091 0.09092 Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27407 0.31461 0.31464 Eigenvalues --- 0.35331 0.35332 0.35425 0.35425 0.36367 Eigenvalues --- 0.36367 0.36648 0.36648 0.36806 0.36807 Eigenvalues --- 0.62902 0.62902 RFO step: Lambda=-4.26718793D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02354284 RMS(Int)= 0.00008694 Iteration 2 RMS(Cart)= 0.00008928 RMS(Int)= 0.00001715 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03080 0.01001 0.00000 0.02701 0.02701 2.05781 R2 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 R3 2.48715 0.02240 0.00000 0.03537 0.03537 2.52252 R4 2.03511 0.01025 0.00000 0.02785 0.02785 2.06297 R5 2.85136 -0.00052 0.00000 -0.00164 -0.00164 2.84972 R6 2.04990 0.00824 0.00000 0.02299 0.02299 2.07290 R7 2.05141 0.00848 0.00000 0.02373 0.02373 2.07514 R8 2.93452 0.00006 0.00000 0.00023 0.00023 2.93475 R9 2.05140 0.00849 0.00000 0.02374 0.02374 2.07513 R10 2.04991 0.00824 0.00000 0.02299 0.02299 2.07290 R11 2.85141 -0.00054 0.00000 -0.00169 -0.00169 2.84972 R12 2.03511 0.01025 0.00000 0.02786 0.02786 2.06297 R13 2.48715 0.02240 0.00000 0.03537 0.03537 2.52252 R14 2.03080 0.01001 0.00000 0.02700 0.02700 2.05781 R15 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 A1 2.02996 -0.00010 0.00000 -0.00063 -0.00063 2.02933 A2 2.12622 -0.00025 0.00000 -0.00150 -0.00150 2.12472 A3 2.12700 0.00035 0.00000 0.00213 0.00213 2.12913 A4 2.08877 -0.00108 0.00000 -0.00535 -0.00535 2.08343 A5 2.17836 0.00156 0.00000 0.00697 0.00697 2.18532 A6 2.01592 -0.00048 0.00000 -0.00167 -0.00167 2.01425 A7 1.91934 -0.00120 0.00000 -0.00432 -0.00438 1.91496 A8 1.91944 -0.00056 0.00000 -0.00061 -0.00062 1.91881 A9 1.94340 0.00304 0.00000 0.01631 0.01628 1.95968 A10 1.87999 -0.00007 0.00000 -0.00959 -0.00961 1.87038 A11 1.90947 -0.00025 0.00000 0.00230 0.00227 1.91174 A12 1.89088 -0.00107 0.00000 -0.00493 -0.00494 1.88594 A13 1.89090 -0.00107 0.00000 -0.00494 -0.00495 1.88595 A14 1.90945 -0.00025 0.00000 0.00232 0.00230 1.91175 A15 1.94335 0.00305 0.00000 0.01634 0.01630 1.95965 A16 1.88000 -0.00007 0.00000 -0.00960 -0.00962 1.87038 A17 1.91947 -0.00056 0.00000 -0.00063 -0.00064 1.91883 A18 1.91935 -0.00120 0.00000 -0.00433 -0.00440 1.91495 A19 2.01593 -0.00048 0.00000 -0.00169 -0.00169 2.01424 A20 2.17834 0.00157 0.00000 0.00698 0.00698 2.18532 A21 2.08877 -0.00108 0.00000 -0.00534 -0.00534 2.08343 A22 2.12622 -0.00025 0.00000 -0.00150 -0.00150 2.12472 A23 2.12700 0.00035 0.00000 0.00213 0.00213 2.12913 A24 2.02996 -0.00010 0.00000 -0.00063 -0.00063 2.02933 D1 3.14104 -0.00002 0.00000 0.00025 0.00025 3.14129 D2 -0.01908 -0.00009 0.00000 -0.00328 -0.00328 -0.02236 D3 0.00305 -0.00003 0.00000 0.00000 0.00000 0.00305 D4 3.12612 -0.00010 0.00000 -0.00353 -0.00353 3.12259 D5 0.11845 0.00060 0.00000 -0.00052 -0.00053 0.11792 D6 2.18599 -0.00055 0.00000 -0.01529 -0.01530 2.17070 D7 -2.00103 -0.00029 0.00000 -0.01133 -0.01131 -2.01234 D8 -3.04097 0.00053 0.00000 -0.00396 -0.00397 -3.04494 D9 -0.97343 -0.00062 0.00000 -0.01874 -0.01874 -0.99217 D10 1.12273 -0.00036 0.00000 -0.01477 -0.01475 1.10798 D11 1.02871 -0.00050 0.00000 -0.00618 -0.00616 1.02255 D12 -1.01632 0.00032 0.00000 0.00681 0.00685 -1.00947 D13 -3.14151 0.00000 0.00000 -0.00003 -0.00003 -3.14154 D14 -1.09652 -0.00082 0.00000 -0.01301 -0.01303 -1.10954 D15 -3.14154 0.00000 0.00000 -0.00002 -0.00002 -3.14156 D16 1.01646 -0.00032 0.00000 -0.00686 -0.00690 1.00955 D17 -3.14153 0.00000 0.00000 -0.00002 -0.00002 -3.14155 D18 1.09663 0.00082 0.00000 0.01297 0.01299 1.10962 D19 -1.02856 0.00050 0.00000 0.00613 0.00610 -1.02246 D20 -1.12222 0.00036 0.00000 0.01448 0.01447 -1.10775 D21 2.00112 0.00029 0.00000 0.01148 0.01146 2.01258 D22 0.97396 0.00062 0.00000 0.01844 0.01845 0.99240 D23 -2.18589 0.00055 0.00000 0.01544 0.01544 -2.17045 D24 3.04154 -0.00054 0.00000 0.00363 0.00365 3.04518 D25 -0.11831 -0.00060 0.00000 0.00063 0.00064 -0.11767 D26 0.01912 0.00009 0.00000 0.00327 0.00327 0.02239 D27 -3.12588 0.00009 0.00000 0.00323 0.00323 -3.12265 D28 -3.14144 0.00003 0.00000 0.00019 0.00019 -3.14124 D29 -0.00325 0.00003 0.00000 0.00015 0.00015 -0.00310 Item Value Threshold Converged? Maximum Force 0.022401 0.000450 NO RMS Force 0.005334 0.000300 NO Maximum Displacement 0.078228 0.001800 NO RMS Displacement 0.023508 0.001200 NO Predicted change in Energy=-2.160557D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.986602 -0.224066 0.145437 2 1 0 -3.011083 -1.312731 0.148520 3 1 0 -3.914279 0.279103 0.408594 4 6 0 -1.879390 0.452502 -0.167914 5 1 0 -1.898275 1.543977 -0.158923 6 6 0 -0.551247 -0.168758 -0.520276 7 1 0 -0.660961 -1.257388 -0.598408 8 1 0 -0.216337 0.194425 -1.500984 9 6 0 0.551210 0.168711 0.520170 10 1 0 0.216324 -0.194505 1.500874 11 1 0 0.660905 1.257340 0.598331 12 6 0 1.879359 -0.452501 0.167741 13 1 0 1.898211 -1.543974 0.158487 14 6 0 2.986611 0.224118 -0.145362 15 1 0 3.011128 1.312782 -0.148140 16 1 0 3.914309 -0.279008 -0.408526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088944 0.000000 3 H 1.087665 1.848604 0.000000 4 C 1.334860 2.120591 2.122075 0.000000 5 H 2.098348 3.081175 2.446682 1.091675 0.000000 6 C 2.525309 2.794057 3.517578 1.508007 2.208737 7 H 2.651352 2.466584 3.736165 2.143272 3.093822 8 H 3.249647 3.578126 4.162743 2.146957 2.539948 9 C 3.579220 3.875916 4.468247 2.542010 2.890069 10 H 3.478048 3.673615 4.298751 2.755992 3.201370 11 H 3.962825 4.504563 4.682441 2.772723 2.684212 12 C 4.871371 4.965560 5.844612 3.880707 4.285225 13 H 5.060012 4.914747 6.096818 4.285174 4.904028 14 C 5.997058 6.198435 6.923306 4.871409 5.060071 15 H 6.198456 6.576348 7.024223 4.965646 4.914856 16 H 6.923327 7.024239 7.890878 5.844651 6.096860 6 7 8 9 10 6 C 0.000000 7 H 1.096931 0.000000 8 H 1.098114 1.766379 0.000000 9 C 1.553005 2.180444 2.162141 0.000000 10 H 2.162146 2.511241 3.057713 1.098114 0.000000 11 H 2.180447 3.082754 2.511267 1.096930 1.766378 12 C 2.541992 2.772734 2.755920 1.508009 2.146973 13 H 2.889945 2.684098 3.201122 2.208736 2.540042 14 C 3.579295 3.962939 3.478141 2.525307 3.249588 15 H 3.876076 4.504748 3.673886 2.794053 3.578001 16 H 4.468314 4.682561 4.298818 3.517579 4.162696 11 12 13 14 15 11 H 0.000000 12 C 2.143268 0.000000 13 H 3.093824 1.091675 0.000000 14 C 2.651327 1.334860 2.098353 0.000000 15 H 2.466545 2.120591 3.081178 1.088944 0.000000 16 H 3.736143 2.122075 2.446690 1.087665 1.848603 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 -2.987048 -0.217709 0.145778 2 1 0 -3.013649 -1.306305 0.152922 3 1 0 -3.913788 0.288244 0.406892 4 6 0 -1.878468 0.455528 -0.169902 5 1 0 -1.895229 1.547064 -0.164988 6 6 0 -0.551478 -0.169627 -0.519708 7 1 0 -0.663298 -1.258325 -0.593795 8 1 0 -0.215696 0.189239 -1.501707 9 6 0 0.551459 0.169578 0.519664 10 1 0 0.215701 -0.189322 1.501658 11 1 0 0.663260 1.258275 0.593779 12 6 0 1.878455 -0.455530 0.169789 13 1 0 1.895183 -1.547065 0.164613 14 6 0 2.987075 0.217758 -0.145643 15 1 0 3.013712 1.306355 -0.152481 16 1 0 3.913836 -0.288151 -0.406764 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8617308 1.3408906 1.3227892 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 211.4200302104 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\react_anti2dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001788 -0.000004 0.000658 Ang= 0.22 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=19626819. 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) = -234.611612213 A.U. after 11 cycles NFock= 11 Conv=0.20D-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 0.000548467 0.000956700 -0.000240937 2 1 0.000347875 0.000287857 -0.000046562 3 1 0.000529992 0.000032770 -0.000322136 4 6 0.000947519 -0.001779919 -0.000347912 5 1 -0.000668073 -0.000004581 0.000373524 6 6 -0.001029907 0.001717454 0.002967852 7 1 0.000185720 -0.000442060 -0.000374475 8 1 -0.000042496 -0.000278789 -0.000766992 9 6 0.001029781 -0.001716654 -0.002972001 10 1 0.000042803 0.000277577 0.000767042 11 1 -0.000185963 0.000442537 0.000375326 12 6 -0.000948385 0.001781130 0.000350711 13 1 0.000668838 0.000004334 -0.000373218 14 6 -0.000546807 -0.000957553 0.000245379 15 1 -0.000348596 -0.000287891 0.000044464 16 1 -0.000530767 -0.000032912 0.000319935 ------------------------------------------------------------------- Cartesian Forces: Max 0.002972001 RMS 0.000924471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001972414 RMS 0.000581128 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.06D-03 DEPred=-2.16D-03 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3649D-01 Trust test= 9.56D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04090 0.05360 0.05418 0.09242 0.09252 Eigenvalues --- 0.12787 0.12804 0.15912 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21838 0.21956 Eigenvalues --- 0.22001 0.22006 0.27311 0.30862 0.31462 Eigenvalues --- 0.34861 0.35331 0.35392 0.35425 0.36367 Eigenvalues --- 0.36371 0.36648 0.36699 0.36807 0.37729 Eigenvalues --- 0.62902 0.67102 RFO step: Lambda=-9.83211240D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01824. Iteration 1 RMS(Cart)= 0.00880441 RMS(Int)= 0.00003377 Iteration 2 RMS(Cart)= 0.00004615 RMS(Int)= 0.00000279 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05781 -0.00030 -0.00049 0.00024 -0.00025 2.05756 R2 2.05539 -0.00051 -0.00049 -0.00033 -0.00083 2.05456 R3 2.52252 -0.00197 -0.00065 -0.00171 -0.00236 2.52016 R4 2.06297 0.00001 -0.00051 0.00110 0.00059 2.06356 R5 2.84972 -0.00184 0.00003 -0.00581 -0.00578 2.84394 R6 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R7 2.07514 0.00058 -0.00043 0.00252 0.00209 2.07722 R8 2.93475 -0.00153 0.00000 -0.00548 -0.00549 2.92927 R9 2.07513 0.00058 -0.00043 0.00252 0.00209 2.07722 R10 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R11 2.84972 -0.00184 0.00003 -0.00581 -0.00578 2.84394 R12 2.06297 0.00001 -0.00051 0.00110 0.00059 2.06356 R13 2.52252 -0.00197 -0.00065 -0.00171 -0.00236 2.52016 R14 2.05781 -0.00030 -0.00049 0.00024 -0.00025 2.05756 R15 2.05539 -0.00051 -0.00049 -0.00033 -0.00083 2.05456 A1 2.02933 0.00044 0.00001 0.00269 0.00270 2.03203 A2 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12310 A3 2.12913 -0.00018 -0.00004 -0.00105 -0.00109 2.12804 A4 2.08343 -0.00076 0.00010 -0.00486 -0.00477 2.07866 A5 2.18532 -0.00001 -0.00013 0.00024 0.00011 2.18543 A6 2.01425 0.00077 0.00003 0.00468 0.00471 2.01896 A7 1.91496 0.00003 0.00008 0.00118 0.00125 1.91621 A8 1.91881 -0.00021 0.00001 -0.00109 -0.00109 1.91773 A9 1.95968 0.00036 -0.00030 0.00337 0.00307 1.96274 A10 1.87038 -0.00024 0.00018 -0.00541 -0.00523 1.86515 A11 1.91174 -0.00009 -0.00004 0.00035 0.00031 1.91205 A12 1.88594 0.00012 0.00009 0.00118 0.00127 1.88721 A13 1.88595 0.00012 0.00009 0.00117 0.00126 1.88721 A14 1.91175 -0.00009 -0.00004 0.00036 0.00031 1.91206 A15 1.95965 0.00036 -0.00030 0.00339 0.00309 1.96274 A16 1.87038 -0.00024 0.00018 -0.00541 -0.00524 1.86514 A17 1.91883 -0.00021 0.00001 -0.00111 -0.00111 1.91773 A18 1.91495 0.00003 0.00008 0.00118 0.00126 1.91621 A19 2.01424 0.00077 0.00003 0.00468 0.00471 2.01895 A20 2.18532 -0.00001 -0.00013 0.00025 0.00012 2.18543 A21 2.08343 -0.00076 0.00010 -0.00487 -0.00477 2.07866 A22 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12311 A23 2.12913 -0.00018 -0.00004 -0.00105 -0.00109 2.12804 A24 2.02933 0.00044 0.00001 0.00269 0.00270 2.03203 D1 3.14129 0.00001 0.00000 -0.00041 -0.00041 3.14088 D2 -0.02236 0.00008 0.00006 0.00299 0.00305 -0.01931 D3 0.00305 0.00010 0.00000 0.00251 0.00252 0.00556 D4 3.12259 0.00018 0.00006 0.00591 0.00597 3.12856 D5 0.11792 0.00005 0.00001 -0.01396 -0.01396 0.10397 D6 2.17070 -0.00035 0.00028 -0.02050 -0.02023 2.15047 D7 -2.01234 -0.00010 0.00021 -0.01754 -0.01733 -2.02967 D8 -3.04494 0.00011 0.00007 -0.01079 -0.01071 -3.05565 D9 -0.99217 -0.00030 0.00034 -0.01732 -0.01698 -1.00915 D10 1.10798 -0.00005 0.00027 -0.01436 -0.01409 1.09389 D11 1.02255 -0.00005 0.00011 -0.00160 -0.00149 1.02106 D12 -1.00947 0.00022 -0.00012 0.00400 0.00387 -1.00559 D13 -3.14154 0.00000 0.00000 -0.00006 -0.00006 3.14159 D14 -1.10954 -0.00027 0.00024 -0.00563 -0.00539 -1.11494 D15 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D16 1.00955 -0.00022 0.00013 -0.00409 -0.00396 1.00559 D17 -3.14155 0.00000 0.00000 -0.00004 -0.00004 -3.14159 D18 1.10962 0.00027 -0.00024 0.00556 0.00532 1.11494 D19 -1.02246 0.00005 -0.00011 0.00151 0.00140 -1.02106 D20 -1.10775 0.00005 -0.00026 0.01430 0.01403 -1.09372 D21 2.01258 0.00010 -0.00021 0.01747 0.01726 2.02984 D22 0.99240 0.00030 -0.00034 0.01725 0.01691 1.00932 D23 -2.17045 0.00035 -0.00028 0.02042 0.02014 -2.15031 D24 3.04518 -0.00011 -0.00007 0.01070 0.01063 3.05582 D25 -0.11767 -0.00006 -0.00001 0.01387 0.01386 -0.10381 D26 0.02239 -0.00008 -0.00006 -0.00304 -0.00309 0.01929 D27 -3.12265 -0.00017 -0.00006 -0.00585 -0.00591 -3.12856 D28 -3.14124 -0.00001 0.00000 0.00036 0.00035 -3.14090 D29 -0.00310 -0.00010 0.00000 -0.00246 -0.00247 -0.00556 Item Value Threshold Converged? Maximum Force 0.001972 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.025459 0.001800 NO RMS Displacement 0.008805 0.001200 NO Predicted change in Energy=-5.073473D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.987674 -0.223983 0.142778 2 1 0 -3.013559 -1.312481 0.139121 3 1 0 -3.914894 0.281209 0.401832 4 6 0 -1.878209 0.450544 -0.161565 5 1 0 -1.899161 1.542212 -0.145450 6 6 0 -0.553883 -0.171124 -0.514496 7 1 0 -0.662761 -1.261049 -0.588246 8 1 0 -0.225466 0.184074 -1.501542 9 6 0 0.553853 0.171130 0.514388 10 1 0 0.225436 -0.184070 1.501433 11 1 0 0.662735 1.261054 0.588145 12 6 0 1.878176 -0.450541 0.161453 13 1 0 1.899081 -1.542207 0.145177 14 6 0 2.987689 0.223985 -0.142715 15 1 0 3.013614 1.312482 -0.138910 16 1 0 3.914905 -0.281207 -0.401782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088813 0.000000 3 H 1.087228 1.849668 0.000000 4 C 1.333613 2.118417 2.119947 0.000000 5 H 2.094607 3.077683 2.439841 1.091988 0.000000 6 C 2.521535 2.789250 3.512926 1.504948 2.209409 7 H 2.648608 2.461292 3.732985 2.142176 3.095646 8 H 3.240384 3.564395 4.152606 2.144319 2.546523 9 C 3.582823 3.881797 4.471519 2.539667 2.886612 10 H 3.488783 3.690567 4.309053 2.755651 3.194712 11 H 3.966002 4.509971 4.685028 2.770448 2.679650 12 C 4.871157 4.967142 5.844048 3.876431 4.281767 13 H 5.061433 4.918012 6.098608 4.281713 4.901505 14 C 5.998929 6.201220 6.924265 4.871206 5.061525 15 H 6.201252 6.579859 7.025677 4.967231 4.918148 16 H 6.924263 7.025647 7.890998 5.844085 6.098682 6 7 8 9 10 6 C 0.000000 7 H 1.097829 0.000000 8 H 1.099219 1.764572 0.000000 9 C 1.550103 2.178781 2.161360 0.000000 10 H 2.161359 2.513073 3.058872 1.099220 0.000000 11 H 2.178786 3.082505 2.513081 1.097829 1.764570 12 C 2.539664 2.770439 2.755648 1.504948 2.144319 13 H 2.886533 2.679552 3.194594 2.209408 2.546577 14 C 3.582885 3.966057 3.488892 2.521535 3.240336 15 H 3.881905 4.510066 3.690760 2.789248 3.564314 16 H 4.471565 4.685071 4.309133 3.512926 4.152571 11 12 13 14 15 11 H 0.000000 12 C 2.142176 0.000000 13 H 3.095649 1.091988 0.000000 14 C 2.648600 1.333613 2.094608 0.000000 15 H 2.461278 2.118416 3.077684 1.088812 0.000000 16 H 3.732979 2.119947 2.439843 1.087228 1.849668 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 -2.988202 -0.213384 0.147748 2 1 0 -3.016611 -1.301564 0.171608 3 1 0 -3.914290 0.300342 0.393737 4 6 0 -1.877123 0.450661 -0.173302 5 1 0 -1.895545 1.542433 -0.184799 6 6 0 -0.554185 -0.182797 -0.510104 7 1 0 -0.665580 -1.273982 -0.556298 8 1 0 -0.224780 0.146570 -1.505741 9 6 0 0.554170 0.182797 0.510046 10 1 0 0.224766 -0.146572 1.505683 11 1 0 0.665569 1.273982 0.556247 12 6 0 1.877106 -0.450663 0.173241 13 1 0 1.895481 -1.542438 0.184577 14 6 0 2.988232 0.213385 -0.147635 15 1 0 3.016682 1.301568 -0.171346 16 1 0 3.914317 -0.300340 -0.393637 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0020760 1.3411464 1.3222920 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 211.5720656580 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\react_anti2dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.010591 -0.000185 0.000112 Ang= 1.21 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=19626819. 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) = -234.611681176 A.U. after 9 cycles NFock= 9 Conv=0.71D-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 -0.000276434 0.000056447 -0.000122199 2 1 0.000071471 0.000190307 0.000047290 3 1 0.000231884 -0.000049449 -0.000102364 4 6 0.000283008 -0.000291723 -0.000191154 5 1 -0.000115439 -0.000135913 0.000180531 6 6 -0.000109284 0.000547328 0.000960848 7 1 0.000016216 0.000017546 -0.000094183 8 1 -0.000046014 -0.000188190 -0.000190250 9 6 0.000109448 -0.000547358 -0.000960886 10 1 0.000045644 0.000187814 0.000190248 11 1 -0.000016229 -0.000017569 0.000094386 12 6 -0.000283400 0.000292256 0.000190698 13 1 0.000115825 0.000135942 -0.000179561 14 6 0.000276508 -0.000056668 0.000120763 15 1 -0.000071384 -0.000190210 -0.000046966 16 1 -0.000231819 0.000049441 0.000102799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960886 RMS 0.000273002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000409699 RMS 0.000141297 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= -6.90D-05 DEPred=-5.07D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 5.93D-02 DXNew= 5.6591D-01 1.7778D-01 Trust test= 1.36D+00 RLast= 5.93D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00471 0.00648 0.01704 0.01707 Eigenvalues --- 0.03149 0.03198 0.03198 0.03221 0.04059 Eigenvalues --- 0.04061 0.04987 0.05406 0.09169 0.09291 Eigenvalues --- 0.12813 0.12884 0.15548 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.21290 0.21948 Eigenvalues --- 0.22000 0.22036 0.27154 0.31462 0.31915 Eigenvalues --- 0.35070 0.35331 0.35425 0.35486 0.36367 Eigenvalues --- 0.36431 0.36648 0.36713 0.36807 0.37332 Eigenvalues --- 0.62902 0.68178 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.72727905D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50761 -0.50761 Iteration 1 RMS(Cart)= 0.01157831 RMS(Int)= 0.00004762 Iteration 2 RMS(Cart)= 0.00006710 RMS(Int)= 0.00000287 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05756 -0.00019 -0.00013 -0.00040 -0.00052 2.05703 R2 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R3 2.52016 -0.00016 -0.00120 0.00085 -0.00034 2.51982 R4 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06343 R5 2.84394 -0.00030 -0.00293 0.00054 -0.00239 2.84155 R6 2.07460 -0.00001 0.00086 -0.00039 0.00047 2.07507 R7 2.07722 0.00010 0.00106 -0.00005 0.00101 2.07824 R8 2.92927 -0.00041 -0.00278 -0.00034 -0.00312 2.92615 R9 2.07722 0.00010 0.00106 -0.00004 0.00102 2.07824 R10 2.07460 -0.00001 0.00086 -0.00039 0.00047 2.07507 R11 2.84394 -0.00030 -0.00294 0.00054 -0.00239 2.84155 R12 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06343 R13 2.52016 -0.00016 -0.00120 0.00085 -0.00034 2.51982 R14 2.05756 -0.00019 -0.00013 -0.00040 -0.00052 2.05703 R15 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 A1 2.03203 0.00008 0.00137 -0.00015 0.00122 2.03325 A2 2.12310 -0.00002 -0.00082 0.00035 -0.00047 2.12264 A3 2.12804 -0.00006 -0.00056 -0.00019 -0.00075 2.12729 A4 2.07866 -0.00024 -0.00242 -0.00047 -0.00289 2.07577 A5 2.18543 0.00015 0.00006 0.00105 0.00111 2.18654 A6 2.01896 0.00009 0.00239 -0.00058 0.00181 2.02076 A7 1.91621 -0.00012 0.00064 -0.00112 -0.00049 1.91572 A8 1.91773 -0.00010 -0.00055 -0.00010 -0.00065 1.91708 A9 1.96274 0.00033 0.00156 0.00219 0.00374 1.96648 A10 1.86515 -0.00006 -0.00266 -0.00138 -0.00404 1.86111 A11 1.91205 -0.00003 0.00016 0.00043 0.00058 1.91263 A12 1.88721 -0.00004 0.00065 -0.00018 0.00046 1.88767 A13 1.88721 -0.00004 0.00064 -0.00018 0.00046 1.88767 A14 1.91206 -0.00003 0.00016 0.00042 0.00057 1.91263 A15 1.96274 0.00034 0.00157 0.00219 0.00375 1.96649 A16 1.86514 -0.00006 -0.00266 -0.00138 -0.00404 1.86110 A17 1.91773 -0.00010 -0.00056 -0.00009 -0.00065 1.91707 A18 1.91621 -0.00012 0.00064 -0.00113 -0.00049 1.91572 A19 2.01895 0.00009 0.00239 -0.00058 0.00181 2.02076 A20 2.18543 0.00015 0.00006 0.00106 0.00111 2.18655 A21 2.07866 -0.00024 -0.00242 -0.00047 -0.00289 2.07577 A22 2.12311 -0.00002 -0.00082 0.00035 -0.00047 2.12264 A23 2.12804 -0.00006 -0.00056 -0.00019 -0.00075 2.12729 A24 2.03203 0.00008 0.00137 -0.00015 0.00122 2.03325 D1 3.14088 0.00005 -0.00021 0.00206 0.00185 -3.14045 D2 -0.01931 0.00006 0.00155 0.00225 0.00379 -0.01552 D3 0.00556 0.00002 0.00128 -0.00035 0.00093 0.00649 D4 3.12856 0.00004 0.00303 -0.00015 0.00287 3.13143 D5 0.10397 0.00002 -0.00708 -0.01172 -0.01880 0.08516 D6 2.15047 -0.00019 -0.01027 -0.01412 -0.02439 2.12608 D7 -2.02967 -0.00009 -0.00880 -0.01296 -0.02177 -2.05144 D8 -3.05565 0.00003 -0.00544 -0.01153 -0.01696 -3.07262 D9 -1.00915 -0.00018 -0.00862 -0.01393 -0.02255 -1.03170 D10 1.09389 -0.00007 -0.00715 -0.01278 -0.01993 1.07396 D11 1.02106 -0.00006 -0.00076 -0.00113 -0.00189 1.01917 D12 -1.00559 0.00005 0.00197 0.00039 0.00235 -1.00324 D13 3.14159 0.00000 -0.00003 0.00003 0.00000 -3.14159 D14 -1.11494 -0.00011 -0.00274 -0.00150 -0.00424 -1.11917 D15 -3.14159 0.00000 -0.00002 0.00002 0.00001 -3.14159 D16 1.00559 -0.00005 -0.00201 -0.00033 -0.00234 1.00325 D17 -3.14159 0.00000 -0.00002 0.00002 0.00000 -3.14159 D18 1.11494 0.00011 0.00270 0.00154 0.00424 1.11918 D19 -1.02106 0.00006 0.00071 0.00118 0.00189 -1.01917 D20 -1.09372 0.00007 0.00712 0.01270 0.01982 -1.07390 D21 2.02984 0.00009 0.00876 0.01292 0.02169 2.05153 D22 1.00932 0.00018 0.00859 0.01386 0.02244 1.03176 D23 -2.15031 0.00019 0.01023 0.01408 0.02431 -2.12600 D24 3.05582 -0.00004 0.00540 0.01146 0.01686 3.07267 D25 -0.10381 -0.00002 0.00704 0.01168 0.01872 -0.08508 D26 0.01929 -0.00006 -0.00157 -0.00223 -0.00380 0.01549 D27 -3.12856 -0.00004 -0.00300 0.00010 -0.00290 -3.13145 D28 -3.14090 -0.00005 0.00018 -0.00200 -0.00183 3.14046 D29 -0.00556 -0.00002 -0.00125 0.00033 -0.00093 -0.00649 Item Value Threshold Converged? Maximum Force 0.000410 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.031813 0.001800 NO RMS Displacement 0.011571 0.001200 NO Predicted change in Energy=-1.681782D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.993552 -0.224561 0.138308 2 1 0 -3.023107 -1.312635 0.126891 3 1 0 -3.919416 0.282958 0.395831 4 6 0 -1.879820 0.447619 -0.154635 5 1 0 -1.899243 1.539056 -0.128616 6 6 0 -0.557411 -0.174714 -0.508185 7 1 0 -0.666255 -1.265363 -0.574631 8 1 0 -0.236035 0.170685 -1.501603 9 6 0 0.557385 0.174713 0.508096 10 1 0 0.236007 -0.170691 1.501514 11 1 0 0.666225 1.265361 0.574550 12 6 0 1.879797 -0.447613 0.154550 13 1 0 1.899208 -1.539049 0.128471 14 6 0 2.993553 0.224568 -0.138299 15 1 0 3.023122 1.312641 -0.126817 16 1 0 3.919423 -0.282949 -0.395805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088535 0.000000 3 H 1.086792 1.849761 0.000000 4 C 1.333431 2.117747 2.118980 0.000000 5 H 2.092631 3.075792 2.435965 1.091921 0.000000 6 C 2.520956 2.788877 3.511379 1.503682 2.209433 7 H 2.647237 2.459496 3.731240 2.140897 3.095796 8 H 3.232558 3.552464 4.144895 2.143139 2.554172 9 C 3.592397 3.895823 4.479516 2.540405 2.881294 10 H 3.505893 3.716913 4.323873 2.757147 3.184314 11 H 3.975443 4.523011 4.693097 2.771779 2.674131 12 C 4.878478 4.978704 5.850028 3.877081 4.278806 13 H 5.066269 4.927519 6.103079 4.278791 4.895820 14 C 6.010296 6.215586 6.933819 4.878503 5.066303 15 H 6.215598 6.596463 7.037915 4.978743 4.927570 16 H 6.933824 7.037910 7.899009 5.850052 6.103111 6 7 8 9 10 6 C 0.000000 7 H 1.098078 0.000000 8 H 1.099756 1.762555 0.000000 9 C 1.548450 2.177937 2.160653 0.000000 10 H 2.160652 2.514509 3.059096 1.099757 0.000000 11 H 2.177939 3.082318 2.514518 1.098078 1.762554 12 C 2.540408 2.771786 2.757151 1.503682 2.143138 13 H 2.881270 2.674108 3.184273 2.209431 2.554190 14 C 3.592435 3.975484 3.505958 2.520958 3.232534 15 H 3.895881 4.523068 3.717015 2.788881 3.552428 16 H 4.479552 4.693139 4.323934 3.511380 4.144873 11 12 13 14 15 11 H 0.000000 12 C 2.140896 0.000000 13 H 3.095796 1.091921 0.000000 14 C 2.647237 1.333431 2.092631 0.000000 15 H 2.459495 2.117747 3.075791 1.088535 0.000000 16 H 3.731240 2.118980 2.435964 1.086792 1.849761 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 -2.994228 -0.207765 0.149348 2 1 0 -3.027206 -1.294897 0.193686 3 1 0 -3.918476 0.315190 0.380438 4 6 0 -1.878404 0.445018 -0.177531 5 1 0 -1.894391 1.536411 -0.207463 6 6 0 -0.557980 -0.198766 -0.498598 7 1 0 -0.670258 -1.291039 -0.509093 8 1 0 -0.235576 0.094274 -1.508374 9 6 0 0.557969 0.198759 0.498562 10 1 0 0.235565 -0.094286 1.508337 11 1 0 0.670244 1.291032 0.509065 12 6 0 1.878396 -0.445018 0.177498 13 1 0 1.894372 -1.536413 0.207370 14 6 0 2.994245 0.207771 -0.149287 15 1 0 3.027238 1.294905 -0.193561 16 1 0 3.918498 -0.315181 -0.380360 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1684516 1.3376283 1.3179363 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 211.5520831622 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\react_anti2dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 0.012816 -0.000205 0.000243 Ang= 1.47 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=19626819. 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) = -234.611703492 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 -0.000035676 -0.000157508 -0.000071493 2 1 -0.000049868 0.000000723 0.000031260 3 1 -0.000039640 0.000000183 -0.000022818 4 6 -0.000198068 0.000254598 0.000145375 5 1 0.000116698 -0.000031012 0.000013121 6 6 0.000339932 -0.000226972 -0.000261045 7 1 -0.000024093 0.000067570 0.000083092 8 1 -0.000066847 -0.000007101 0.000051073 9 6 -0.000340099 0.000227434 0.000260988 10 1 0.000067003 0.000007037 -0.000051445 11 1 0.000024043 -0.000067524 -0.000083101 12 6 0.000198498 -0.000255281 -0.000144304 13 1 -0.000116669 0.000031062 -0.000013244 14 6 0.000035346 0.000157639 0.000071149 15 1 0.000049907 -0.000000668 -0.000031192 16 1 0.000039534 -0.000000180 0.000022584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340099 RMS 0.000134060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238201 RMS 0.000066112 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= -2.23D-05 DEPred=-1.68D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 7.37D-02 DXNew= 5.6591D-01 2.2117D-01 Trust test= 1.33D+00 RLast= 7.37D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00318 0.00648 0.01694 0.01704 Eigenvalues --- 0.03131 0.03198 0.03198 0.03223 0.04028 Eigenvalues --- 0.04032 0.05394 0.05427 0.09185 0.09334 Eigenvalues --- 0.12841 0.12913 0.15940 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16908 0.21807 0.21943 Eigenvalues --- 0.22000 0.22046 0.27184 0.31462 0.33735 Eigenvalues --- 0.35303 0.35331 0.35425 0.35875 0.36367 Eigenvalues --- 0.36538 0.36648 0.36762 0.36807 0.37487 Eigenvalues --- 0.62902 0.69687 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.49991688D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37224 -0.49848 0.12624 Iteration 1 RMS(Cart)= 0.00634938 RMS(Int)= 0.00001348 Iteration 2 RMS(Cart)= 0.00001986 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R2 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 R3 2.51982 0.00017 0.00017 -0.00003 0.00014 2.51996 R4 2.06343 -0.00003 -0.00012 0.00009 -0.00003 2.06340 R5 2.84155 0.00024 -0.00016 0.00037 0.00021 2.84176 R6 2.07507 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R7 2.07824 -0.00007 0.00011 -0.00004 0.00007 2.07831 R8 2.92615 0.00000 -0.00047 -0.00037 -0.00084 2.92530 R9 2.07824 -0.00007 0.00011 -0.00004 0.00007 2.07831 R10 2.07507 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R11 2.84155 0.00024 -0.00016 0.00037 0.00021 2.84176 R12 2.06343 -0.00003 -0.00012 0.00009 -0.00003 2.06340 R13 2.51982 0.00017 0.00017 -0.00003 0.00014 2.51996 R14 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R15 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 A1 2.03325 -0.00005 0.00011 -0.00015 -0.00003 2.03322 A2 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A3 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A4 2.07577 0.00011 -0.00047 0.00067 0.00020 2.07596 A5 2.18654 0.00000 0.00040 -0.00029 0.00011 2.18666 A6 2.02076 -0.00011 0.00008 -0.00036 -0.00028 2.02048 A7 1.91572 -0.00001 -0.00034 0.00008 -0.00027 1.91546 A8 1.91708 -0.00001 -0.00011 -0.00045 -0.00055 1.91652 A9 1.96648 -0.00004 0.00100 -0.00078 0.00023 1.96671 A10 1.86111 0.00002 -0.00084 0.00067 -0.00017 1.86093 A11 1.91263 0.00002 0.00018 0.00014 0.00032 1.91295 A12 1.88767 0.00003 0.00001 0.00042 0.00043 1.88810 A13 1.88767 0.00003 0.00001 0.00042 0.00043 1.88810 A14 1.91263 0.00002 0.00017 0.00014 0.00032 1.91295 A15 1.96649 -0.00004 0.00101 -0.00078 0.00023 1.96672 A16 1.86110 0.00002 -0.00084 0.00067 -0.00017 1.86093 A17 1.91707 -0.00001 -0.00010 -0.00045 -0.00056 1.91652 A18 1.91572 -0.00001 -0.00034 0.00008 -0.00026 1.91546 A19 2.02076 -0.00011 0.00008 -0.00035 -0.00028 2.02048 A20 2.18655 0.00000 0.00040 -0.00029 0.00011 2.18666 A21 2.07577 0.00011 -0.00047 0.00067 0.00020 2.07596 A22 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A23 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A24 2.03325 -0.00005 0.00011 -0.00015 -0.00003 2.03322 D1 -3.14045 0.00000 0.00074 -0.00091 -0.00017 -3.14062 D2 -0.01552 0.00003 0.00103 0.00117 0.00220 -0.01332 D3 0.00649 0.00001 0.00003 0.00034 0.00037 0.00687 D4 3.13143 0.00003 0.00032 0.00242 0.00274 3.13417 D5 0.08516 -0.00006 -0.00524 -0.00686 -0.01210 0.07307 D6 2.12608 -0.00004 -0.00653 -0.00626 -0.01279 2.11330 D7 -2.05144 -0.00005 -0.00591 -0.00656 -0.01248 -2.06392 D8 -3.07262 -0.00003 -0.00496 -0.00483 -0.00979 -3.08241 D9 -1.03170 -0.00002 -0.00625 -0.00424 -0.01049 -1.04218 D10 1.07396 -0.00003 -0.00564 -0.00453 -0.01017 1.06379 D11 1.01917 0.00003 -0.00051 0.00076 0.00025 1.01942 D12 -1.00324 -0.00003 0.00039 -0.00035 0.00004 -1.00320 D13 -3.14159 0.00000 0.00001 -0.00002 -0.00001 3.14159 D14 -1.11917 0.00005 -0.00090 0.00109 0.00020 -1.11897 D15 -3.14159 0.00000 0.00001 -0.00001 -0.00001 3.14159 D16 1.00325 0.00003 -0.00037 0.00031 -0.00006 1.00319 D17 -3.14159 0.00000 0.00001 -0.00001 -0.00001 3.14159 D18 1.11918 -0.00005 0.00091 -0.00112 -0.00021 1.11897 D19 -1.01917 -0.00003 0.00053 -0.00079 -0.00026 -1.01943 D20 -1.07390 0.00003 0.00561 0.00454 0.01014 -1.06376 D21 2.05153 0.00005 0.00589 0.00653 0.01242 2.06395 D22 1.03176 0.00002 0.00622 0.00424 0.01046 1.04221 D23 -2.12600 0.00004 0.00651 0.00623 0.01273 -2.11327 D24 3.07267 0.00003 0.00493 0.00483 0.00977 3.08244 D25 -0.08508 0.00006 0.00522 0.00682 0.01204 -0.07304 D26 0.01549 -0.00003 -0.00102 -0.00116 -0.00218 0.01331 D27 -3.13145 -0.00003 -0.00033 -0.00238 -0.00271 -3.13416 D28 3.14046 0.00000 -0.00073 0.00088 0.00015 3.14061 D29 -0.00649 -0.00001 -0.00003 -0.00034 -0.00037 -0.00687 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.016820 0.001800 NO RMS Displacement 0.006348 0.001200 NO Predicted change in Energy=-2.605004D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996648 -0.225052 0.136215 2 1 0 -3.028780 -1.312968 0.119940 3 1 0 -3.922205 0.283546 0.392671 4 6 0 -1.880589 0.446160 -0.150348 5 1 0 -1.897681 1.537499 -0.119715 6 6 0 -0.558912 -0.177191 -0.505314 7 1 0 -0.667779 -1.268119 -0.566671 8 1 0 -0.241573 0.163864 -1.501571 9 6 0 0.558893 0.177199 0.505249 10 1 0 0.241552 -0.163854 1.501506 11 1 0 0.667762 1.268127 0.566606 12 6 0 1.880571 -0.446156 0.150293 13 1 0 1.897653 -1.537494 0.119635 14 6 0 2.996642 0.225051 -0.136236 15 1 0 3.028782 1.312967 -0.119947 16 1 0 3.922196 -0.283551 -0.392692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088512 0.000000 3 H 1.086782 1.849715 0.000000 4 C 1.333504 2.118002 2.118846 0.000000 5 H 2.092800 3.076033 2.435905 1.091902 0.000000 6 C 2.521192 2.789477 3.511466 1.503795 2.209333 7 H 2.646823 2.459222 3.730856 2.140791 3.095791 8 H 3.228628 3.546668 4.141199 2.142864 2.557165 9 C 3.597202 3.903903 4.483773 2.540319 2.876760 10 H 3.514784 3.731522 4.332037 2.757575 3.177936 11 H 3.980291 4.530561 4.697600 2.771957 2.669287 12 C 4.882249 4.985380 5.853496 3.877233 4.275860 13 H 5.067245 4.931548 6.104218 4.275849 4.890545 14 C 6.016340 6.223893 6.939279 4.882260 5.067266 15 H 6.223900 6.606598 7.045474 4.985399 4.931577 16 H 6.939277 7.045464 7.903987 5.853505 6.104236 6 7 8 9 10 6 C 0.000000 7 H 1.098063 0.000000 8 H 1.099795 1.762460 0.000000 9 C 1.548004 2.177770 2.160614 0.000000 10 H 2.160613 2.514685 3.059295 1.099796 0.000000 11 H 2.177771 3.082293 2.514686 1.098063 1.762460 12 C 2.540322 2.771958 2.757585 1.503794 2.142861 13 H 2.876751 2.669274 3.177927 2.209332 2.557172 14 C 3.597218 3.980303 3.514814 2.521193 3.228617 15 H 3.903924 4.530577 3.731561 2.789479 3.546655 16 H 4.483784 4.697607 4.332062 3.511466 4.141190 11 12 13 14 15 11 H 0.000000 12 C 2.140791 0.000000 13 H 3.095792 1.091902 0.000000 14 C 2.646824 1.333503 2.092800 0.000000 15 H 2.459224 2.118002 3.076033 1.088512 0.000000 16 H 3.730858 2.118845 2.435903 1.086782 1.849715 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 -2.997438 -0.204714 0.150073 2 1 0 -3.033568 -1.291259 0.204605 3 1 0 -3.921103 0.322884 0.372738 4 6 0 -1.878940 0.442332 -0.179357 5 1 0 -1.892021 1.533407 -0.219792 6 6 0 -0.559585 -0.207638 -0.492789 7 1 0 -0.672463 -1.299840 -0.483061 8 1 0 -0.241062 0.066713 -1.509069 9 6 0 0.559581 0.207641 0.492771 10 1 0 0.241055 -0.066708 1.509051 11 1 0 0.672460 1.299843 0.483043 12 6 0 1.878936 -0.442332 0.179350 13 1 0 1.892008 -1.533408 0.219759 14 6 0 2.997446 0.204712 -0.150047 15 1 0 3.033584 1.291257 -0.204564 16 1 0 3.921109 -0.322890 -0.372712 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2453727 1.3358277 1.3156317 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 211.5178380222 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\react_anti2dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006827 -0.000083 0.000159 Ang= 0.78 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.611708787 A.U. after 8 cycles NFock= 8 Conv=0.54D-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 0.000030479 -0.000050378 -0.000068924 2 1 -0.000025743 -0.000005760 0.000022538 3 1 -0.000044569 -0.000006919 0.000022207 4 6 -0.000237723 0.000136206 0.000049777 5 1 0.000085551 -0.000017016 0.000003405 6 6 0.000192275 -0.000193619 -0.000233860 7 1 -0.000015826 0.000051599 0.000061069 8 1 -0.000034054 0.000013141 0.000056834 9 6 -0.000192133 0.000193619 0.000234615 10 1 0.000033830 -0.000013052 -0.000056866 11 1 0.000015897 -0.000051723 -0.000061099 12 6 0.000237640 -0.000136406 -0.000050641 13 1 -0.000085543 0.000017104 -0.000003010 14 6 -0.000030656 0.000050539 0.000067992 15 1 0.000025851 0.000005730 -0.000022163 16 1 0.000044723 0.000006936 -0.000021875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237723 RMS 0.000099501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205360 RMS 0.000048642 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= -5.29D-06 DEPred=-2.61D-06 R= 2.03D+00 TightC=F SS= 1.41D+00 RLast= 3.96D-02 DXNew= 5.6591D-01 1.1894D-01 Trust test= 2.03D+00 RLast= 3.96D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00226 0.00230 0.00648 0.01704 0.01749 Eigenvalues --- 0.03144 0.03198 0.03198 0.03298 0.04026 Eigenvalues --- 0.04029 0.05346 0.05392 0.09188 0.09338 Eigenvalues --- 0.12843 0.12913 0.15979 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16209 0.21782 0.21943 Eigenvalues --- 0.22000 0.22074 0.27523 0.31462 0.32623 Eigenvalues --- 0.35127 0.35331 0.35425 0.35461 0.36367 Eigenvalues --- 0.36417 0.36648 0.36707 0.36807 0.37816 Eigenvalues --- 0.62902 0.68575 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.53439348D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50064 -0.45208 -0.16268 0.11412 Iteration 1 RMS(Cart)= 0.00314631 RMS(Int)= 0.00000357 Iteration 2 RMS(Cart)= 0.00000463 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R2 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 R3 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R4 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R5 2.84176 0.00021 0.00065 0.00013 0.00078 2.84254 R6 2.07504 -0.00005 -0.00019 0.00001 -0.00018 2.07486 R7 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R8 2.92530 0.00010 0.00005 0.00009 0.00015 2.92545 R9 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R10 2.07504 -0.00006 -0.00019 0.00000 -0.00018 2.07486 R11 2.84176 0.00021 0.00065 0.00013 0.00078 2.84254 R12 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R13 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R14 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R15 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 A1 2.03322 -0.00004 -0.00026 -0.00001 -0.00028 2.03294 A2 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A3 2.12696 0.00002 -0.00008 0.00013 0.00006 2.12702 A4 2.07596 0.00008 0.00050 0.00014 0.00064 2.07661 A5 2.18666 0.00000 0.00010 -0.00010 -0.00001 2.18665 A6 2.02048 -0.00008 -0.00059 -0.00005 -0.00064 2.01985 A7 1.91546 -0.00001 -0.00030 0.00007 -0.00022 1.91523 A8 1.91652 -0.00001 -0.00019 -0.00025 -0.00043 1.91609 A9 1.96671 -0.00001 -0.00005 -0.00011 -0.00016 1.96655 A10 1.86093 0.00003 0.00031 0.00025 0.00056 1.86150 A11 1.91295 0.00001 0.00015 -0.00003 0.00012 1.91307 A12 1.88810 0.00000 0.00009 0.00009 0.00018 1.88828 A13 1.88810 0.00000 0.00009 0.00009 0.00018 1.88828 A14 1.91295 0.00001 0.00015 -0.00003 0.00012 1.91307 A15 1.96672 -0.00001 -0.00006 -0.00011 -0.00016 1.96655 A16 1.86093 0.00003 0.00032 0.00025 0.00056 1.86150 A17 1.91652 -0.00001 -0.00018 -0.00025 -0.00043 1.91609 A18 1.91546 -0.00001 -0.00030 0.00007 -0.00023 1.91523 A19 2.02048 -0.00008 -0.00059 -0.00005 -0.00064 2.01985 A20 2.18666 0.00000 0.00009 -0.00010 -0.00001 2.18665 A21 2.07596 0.00008 0.00050 0.00014 0.00064 2.07661 A22 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A23 2.12696 0.00002 -0.00008 0.00014 0.00006 2.12702 A24 2.03322 -0.00004 -0.00026 -0.00001 -0.00028 2.03294 D1 -3.14062 0.00002 0.00005 0.00080 0.00085 -3.13977 D2 -0.01332 0.00001 0.00094 -0.00016 0.00078 -0.01254 D3 0.00687 -0.00001 -0.00006 -0.00006 -0.00011 0.00675 D4 3.13417 -0.00002 0.00083 -0.00102 -0.00019 3.13398 D5 0.07307 -0.00002 -0.00538 -0.00058 -0.00595 0.06711 D6 2.11330 0.00000 -0.00528 -0.00038 -0.00566 2.10764 D7 -2.06392 -0.00001 -0.00532 -0.00051 -0.00584 -2.06976 D8 -3.08241 -0.00003 -0.00450 -0.00151 -0.00602 -3.08843 D9 -1.04218 -0.00001 -0.00441 -0.00131 -0.00572 -1.04790 D10 1.06379 -0.00002 -0.00445 -0.00145 -0.00590 1.05789 D11 1.01942 0.00002 0.00020 0.00033 0.00053 1.01995 D12 -1.00320 -0.00002 -0.00031 0.00000 -0.00031 -1.00351 D13 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D14 -1.11897 0.00004 0.00051 0.00033 0.00084 -1.11813 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 1.00319 0.00002 0.00031 0.00001 0.00032 1.00351 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 1.11897 -0.00004 -0.00051 -0.00032 -0.00083 1.11814 D19 -1.01943 -0.00002 -0.00020 -0.00032 -0.00052 -1.01995 D20 -1.06376 0.00002 0.00444 0.00143 0.00587 -1.05789 D21 2.06395 0.00001 0.00530 0.00052 0.00581 2.06976 D22 1.04221 0.00001 0.00439 0.00129 0.00569 1.04790 D23 -2.11327 0.00000 0.00526 0.00038 0.00563 -2.10763 D24 3.08244 0.00003 0.00449 0.00149 0.00599 3.08843 D25 -0.07304 0.00002 0.00536 0.00058 0.00593 -0.06711 D26 0.01331 -0.00001 -0.00093 0.00016 -0.00077 0.01254 D27 -3.13416 0.00002 -0.00082 0.00100 0.00018 -3.13399 D28 3.14061 -0.00002 -0.00005 -0.00078 -0.00083 3.13978 D29 -0.00687 0.00001 0.00005 0.00006 0.00011 -0.00675 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.008321 0.001800 NO RMS Displacement 0.003146 0.001200 NO Predicted change in Energy=-7.960342D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998340 -0.225265 0.134844 2 1 0 -3.031742 -1.313102 0.116346 3 1 0 -3.923614 0.283663 0.391929 4 6 0 -1.881212 0.445453 -0.148770 5 1 0 -1.896394 1.536703 -0.115312 6 6 0 -0.559526 -0.178623 -0.504181 7 1 0 -0.668427 -1.269615 -0.562565 8 1 0 -0.243999 0.160474 -1.501586 9 6 0 0.559510 0.178624 0.504131 10 1 0 0.243983 -0.160474 1.501535 11 1 0 0.668409 1.269616 0.562515 12 6 0 1.881197 -0.445449 0.148718 13 1 0 1.896381 -1.536699 0.115258 14 6 0 2.998325 0.225270 -0.134889 15 1 0 3.031728 1.313108 -0.116384 16 1 0 3.923602 -0.283657 -0.391970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088507 0.000000 3 H 1.086846 1.849606 0.000000 4 C 1.333519 2.118141 2.118947 0.000000 5 H 2.093177 3.076373 2.436600 1.091868 0.000000 6 C 2.521575 2.789974 3.511953 1.504208 2.209249 7 H 2.646798 2.459283 3.730949 2.140919 3.095700 8 H 3.226932 3.544100 4.140066 2.142846 2.558549 9 C 3.599693 3.908032 4.485758 2.540590 2.873943 10 H 3.519190 3.738674 4.335591 2.758099 3.174243 11 H 3.982791 4.534383 4.699775 2.772317 2.666271 12 C 4.884522 4.989072 5.855475 3.877877 4.274206 13 H 5.067399 4.933193 6.104311 4.274207 4.887137 14 C 6.019612 6.228276 6.942204 4.884522 5.067398 15 H 6.228276 6.611870 7.049463 4.989074 4.933193 16 H 6.942205 7.049465 7.906652 5.855477 6.104310 6 7 8 9 10 6 C 0.000000 7 H 1.097967 0.000000 8 H 1.099709 1.762684 0.000000 9 C 1.548082 2.177858 2.160753 0.000000 10 H 2.160753 2.514597 3.059391 1.099709 0.000000 11 H 2.177858 3.082310 2.514597 1.097967 1.762684 12 C 2.540591 2.772319 2.758098 1.504208 2.142847 13 H 2.873943 2.666274 3.174241 2.209249 2.558550 14 C 3.599696 3.982796 3.519194 2.521576 3.226931 15 H 3.908037 4.534389 3.738681 2.789974 3.544097 16 H 4.485761 4.699781 4.335597 3.511953 4.140064 11 12 13 14 15 11 H 0.000000 12 C 2.140918 0.000000 13 H 3.095700 1.091868 0.000000 14 C 2.646798 1.333519 2.093177 0.000000 15 H 2.459283 2.118142 3.076373 1.088507 0.000000 16 H 3.730949 2.118947 2.436600 1.086846 1.849606 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 -2.999176 -0.203167 0.150327 2 1 0 -3.036873 -1.289385 0.209967 3 1 0 -3.922393 0.326552 0.370100 4 6 0 -1.879456 0.441045 -0.180570 5 1 0 -1.890328 1.531933 -0.225540 6 6 0 -0.560300 -0.212147 -0.490101 7 1 0 -0.673514 -1.304077 -0.470026 8 1 0 -0.243599 0.053224 -1.509237 9 6 0 0.560299 0.212145 0.490099 10 1 0 0.243599 -0.053227 1.509235 11 1 0 0.673512 1.304075 0.470024 12 6 0 1.879456 -0.441045 0.180567 13 1 0 1.890329 -1.531933 0.225535 14 6 0 2.999177 0.203169 -0.150323 15 1 0 3.036874 1.289388 -0.209957 16 1 0 3.922396 -0.326548 -0.370092 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773324 1.3347688 1.3143446 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 211.4859734674 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\react_anti2dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003372 -0.000035 0.000082 Ang= 0.39 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.611710350 A.U. after 7 cycles NFock= 7 Conv=0.81D-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 0.000014885 0.000013667 0.000005973 2 1 -0.000002496 -0.000005766 -0.000005401 3 1 -0.000009803 -0.000007596 -0.000010222 4 6 -0.000022295 -0.000006742 0.000028092 5 1 0.000008748 0.000001475 -0.000017438 6 6 0.000015086 -0.000016175 -0.000036830 7 1 -0.000000763 0.000003865 0.000009089 8 1 0.000008774 -0.000003818 0.000002154 9 6 -0.000015152 0.000016294 0.000036672 10 1 -0.000008690 0.000003784 -0.000002210 11 1 0.000000755 -0.000003844 -0.000009073 12 6 0.000022392 0.000006646 -0.000027772 13 1 -0.000008768 -0.000001469 0.000017325 14 6 -0.000014893 -0.000013704 -0.000005732 15 1 0.000002464 0.000005776 0.000005302 16 1 0.000009756 0.000007607 0.000010069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036830 RMS 0.000013707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015540 RMS 0.000006667 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= -1.56D-06 DEPred=-7.96D-07 R= 1.96D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 5.6591D-01 6.1340D-02 Trust test= 1.96D+00 RLast= 2.04D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00232 0.00648 0.01705 0.01765 Eigenvalues --- 0.03144 0.03198 0.03198 0.03339 0.04028 Eigenvalues --- 0.04033 0.04858 0.05392 0.09213 0.09337 Eigenvalues --- 0.12842 0.12935 0.14596 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16091 0.21610 0.21944 Eigenvalues --- 0.22000 0.22055 0.27250 0.30165 0.31462 Eigenvalues --- 0.35066 0.35331 0.35424 0.35425 0.36367 Eigenvalues --- 0.36422 0.36648 0.36708 0.36807 0.37871 Eigenvalues --- 0.62902 0.68090 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-9.23491263D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90332 0.19851 -0.13681 0.03071 0.00428 Iteration 1 RMS(Cart)= 0.00009065 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R2 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R3 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R4 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R5 2.84254 0.00001 0.00005 0.00002 0.00007 2.84261 R6 2.07486 -0.00001 -0.00001 -0.00002 -0.00003 2.07483 R7 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R8 2.92545 0.00000 0.00003 0.00000 0.00004 2.92549 R9 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R10 2.07486 -0.00001 -0.00001 -0.00002 -0.00003 2.07483 R11 2.84254 0.00001 0.00005 0.00002 0.00007 2.84261 R12 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R13 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R14 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R15 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 A1 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 A2 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A3 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A4 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A5 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A6 2.01985 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A7 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A8 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A9 1.96655 -0.00002 -0.00011 0.00000 -0.00010 1.96645 A10 1.86150 0.00000 0.00009 0.00000 0.00009 1.86158 A11 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A12 1.88828 0.00000 0.00000 -0.00002 -0.00002 1.88827 A13 1.88828 0.00000 0.00000 -0.00002 -0.00002 1.88827 A14 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A15 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645 A16 1.86150 0.00000 0.00009 0.00000 0.00009 1.86158 A17 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A18 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A19 2.01985 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A20 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A21 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A22 2.12322 0.00000 0.00004 -0.00007 -0.00003 2.12319 A23 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A24 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 D1 -3.13977 -0.00001 -0.00016 -0.00010 -0.00026 -3.14003 D2 -0.01254 0.00000 0.00000 -0.00005 -0.00005 -0.01259 D3 0.00675 0.00000 0.00001 0.00000 0.00000 0.00675 D4 3.13398 0.00001 0.00017 0.00004 0.00022 3.13420 D5 0.06711 -0.00001 0.00006 -0.00008 -0.00002 0.06709 D6 2.10764 0.00000 0.00018 -0.00007 0.00012 2.10776 D7 -2.06976 0.00000 0.00013 -0.00004 0.00009 -2.06967 D8 -3.08843 0.00000 0.00022 -0.00004 0.00019 -3.08824 D9 -1.04790 0.00001 0.00035 -0.00002 0.00033 -1.04757 D10 1.05789 0.00000 0.00029 0.00001 0.00030 1.05819 D11 1.01995 0.00000 0.00005 -0.00008 -0.00003 1.01992 D12 -1.00351 -0.00001 -0.00007 -0.00005 -0.00012 -1.00362 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 -1.11813 0.00000 0.00011 -0.00002 0.00009 -1.11805 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 1.00351 0.00001 0.00006 0.00005 0.00011 1.00362 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 1.11814 0.00000 -0.00011 0.00002 -0.00009 1.11805 D19 -1.01995 0.00000 -0.00005 0.00008 0.00003 -1.01992 D20 -1.05789 0.00000 -0.00029 -0.00001 -0.00030 -1.05818 D21 2.06976 0.00000 -0.00013 0.00004 -0.00009 2.06967 D22 1.04790 -0.00001 -0.00034 0.00002 -0.00033 1.04758 D23 -2.10763 0.00000 -0.00018 0.00006 -0.00012 -2.10776 D24 3.08843 0.00000 -0.00022 0.00003 -0.00019 3.08824 D25 -0.06711 0.00001 -0.00006 0.00008 0.00002 -0.06709 D26 0.01254 0.00000 0.00000 0.00005 0.00005 0.01259 D27 -3.13399 -0.00001 -0.00017 -0.00004 -0.00021 -3.13420 D28 3.13978 0.00001 0.00016 0.00010 0.00026 3.14003 D29 -0.00675 0.00000 -0.00001 0.00001 0.00000 -0.00675 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000267 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-1.694244D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5042 -DE/DX = 0.0 ! ! R6 R(6,7) 1.098 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0997 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5481 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0997 -DE/DX = 0.0 ! ! R10 R(9,11) 1.098 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4789 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6515 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.869 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9809 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2858 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7287 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7347 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7837 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.675 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6559 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.6109 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.1907 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.1907 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.6109 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.675 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6559 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7837 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7347 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7287 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2858 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9809 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.6515 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.869 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4789 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.8957 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.7187 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.387 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.5639 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 3.8454 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 120.7589 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -118.5883 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -176.9538 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -60.0403 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 60.6125 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.4388 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -57.4967 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -179.9999 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -64.0644 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -179.9999 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 57.4969 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -179.9999 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 64.0645 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.4387 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -60.6124 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 118.5887 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 60.0404 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -120.7585 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 176.9539 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -3.845 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.7186 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.5643 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.8959 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.387 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998340 -0.225265 0.134844 2 1 0 -3.031742 -1.313102 0.116346 3 1 0 -3.923614 0.283663 0.391929 4 6 0 -1.881212 0.445453 -0.148770 5 1 0 -1.896394 1.536703 -0.115312 6 6 0 -0.559526 -0.178623 -0.504181 7 1 0 -0.668427 -1.269615 -0.562565 8 1 0 -0.243999 0.160474 -1.501586 9 6 0 0.559510 0.178624 0.504131 10 1 0 0.243983 -0.160474 1.501535 11 1 0 0.668409 1.269616 0.562515 12 6 0 1.881197 -0.445449 0.148718 13 1 0 1.896381 -1.536699 0.115258 14 6 0 2.998325 0.225270 -0.134889 15 1 0 3.031728 1.313108 -0.116384 16 1 0 3.923602 -0.283657 -0.391970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088507 0.000000 3 H 1.086846 1.849606 0.000000 4 C 1.333519 2.118141 2.118947 0.000000 5 H 2.093177 3.076373 2.436600 1.091868 0.000000 6 C 2.521575 2.789974 3.511953 1.504208 2.209249 7 H 2.646798 2.459283 3.730949 2.140919 3.095700 8 H 3.226932 3.544100 4.140066 2.142846 2.558549 9 C 3.599693 3.908032 4.485758 2.540590 2.873943 10 H 3.519190 3.738674 4.335591 2.758099 3.174243 11 H 3.982791 4.534383 4.699775 2.772317 2.666271 12 C 4.884522 4.989072 5.855475 3.877877 4.274206 13 H 5.067399 4.933193 6.104311 4.274207 4.887137 14 C 6.019612 6.228276 6.942204 4.884522 5.067398 15 H 6.228276 6.611870 7.049463 4.989074 4.933193 16 H 6.942205 7.049465 7.906652 5.855477 6.104310 6 7 8 9 10 6 C 0.000000 7 H 1.097967 0.000000 8 H 1.099709 1.762684 0.000000 9 C 1.548082 2.177858 2.160753 0.000000 10 H 2.160753 2.514597 3.059391 1.099709 0.000000 11 H 2.177858 3.082310 2.514597 1.097967 1.762684 12 C 2.540591 2.772319 2.758098 1.504208 2.142847 13 H 2.873943 2.666274 3.174241 2.209249 2.558550 14 C 3.599696 3.982796 3.519194 2.521576 3.226931 15 H 3.908037 4.534389 3.738681 2.789974 3.544097 16 H 4.485761 4.699781 4.335597 3.511953 4.140064 11 12 13 14 15 11 H 0.000000 12 C 2.140918 0.000000 13 H 3.095700 1.091868 0.000000 14 C 2.646798 1.333519 2.093177 0.000000 15 H 2.459283 2.118142 3.076373 1.088507 0.000000 16 H 3.730949 2.118947 2.436600 1.086846 1.849606 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 -2.999176 -0.203167 0.150327 2 1 0 -3.036873 -1.289385 0.209967 3 1 0 -3.922393 0.326552 0.370100 4 6 0 -1.879456 0.441045 -0.180570 5 1 0 -1.890328 1.531933 -0.225540 6 6 0 -0.560300 -0.212147 -0.490101 7 1 0 -0.673514 -1.304077 -0.470026 8 1 0 -0.243599 0.053224 -1.509237 9 6 0 0.560299 0.212145 0.490099 10 1 0 0.243599 -0.053227 1.509235 11 1 0 0.673512 1.304075 0.470024 12 6 0 1.879456 -0.441045 0.180567 13 1 0 1.890329 -1.531933 0.225535 14 6 0 2.999177 0.203169 -0.150323 15 1 0 3.036874 1.289388 -0.209957 16 1 0 3.922396 -0.326548 -0.370092 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773324 1.3347688 1.3143446 ********************************************************************** 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 -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43915 Alpha occ. eigenvalues -- -0.40102 -0.39953 -0.38019 -0.35062 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02740 0.10998 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14703 0.15083 0.15795 0.18784 0.18827 Alpha virt. eigenvalues -- 0.19139 0.20592 0.24366 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37742 0.48794 0.51648 0.53035 Alpha virt. eigenvalues -- 0.53184 0.54845 0.58048 0.60560 0.60760 Alpha virt. eigenvalues -- 0.65082 0.66974 0.67848 0.68781 0.70383 Alpha virt. eigenvalues -- 0.74651 0.76287 0.79367 0.83501 0.84898 Alpha virt. eigenvalues -- 0.86694 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99380 1.10445 Alpha virt. eigenvalues -- 1.17506 1.18920 1.30453 1.30960 1.33667 Alpha virt. eigenvalues -- 1.37832 1.47344 1.48766 1.60933 1.62171 Alpha virt. eigenvalues -- 1.67715 1.71123 1.75447 1.85542 1.90208 Alpha virt. eigenvalues -- 1.91168 1.94121 1.98934 1.99918 2.01713 Alpha virt. eigenvalues -- 2.08914 2.13631 2.20150 2.23356 2.25379 Alpha virt. eigenvalues -- 2.34890 2.35739 2.41823 2.46360 2.51944 Alpha virt. eigenvalues -- 2.59878 2.61720 2.78459 2.78807 2.85127 Alpha virt. eigenvalues -- 2.93622 4.10563 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39383 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007050 0.368717 0.365379 0.684987 -0.047489 -0.032343 2 H 0.368717 0.574892 -0.043773 -0.035268 0.006120 -0.012413 3 H 0.365379 -0.043773 0.568439 -0.024702 -0.008201 0.004904 4 C 0.684987 -0.035268 -0.024702 4.770391 0.367101 0.388361 5 H -0.047489 0.006120 -0.008201 0.367101 0.610143 -0.056899 6 C -0.032343 -0.012413 0.004904 0.388361 -0.056899 5.054532 7 H -0.006775 0.007093 0.000054 -0.037947 0.005400 0.367802 8 H 0.000816 0.000154 -0.000207 -0.032391 -0.001951 0.363104 9 C -0.001595 0.000191 -0.000103 -0.041030 -0.002107 0.351928 10 H 0.001651 0.000066 -0.000051 0.000502 -0.000168 -0.044004 11 H 0.000082 0.000020 0.000005 -0.002065 0.004042 -0.038447 12 C -0.000045 -0.000008 0.000002 0.003959 0.000030 -0.041030 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002107 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001595 15 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 7 8 9 10 11 12 1 C -0.006775 0.000816 -0.001595 0.001651 0.000082 -0.000045 2 H 0.007093 0.000154 0.000191 0.000066 0.000020 -0.000008 3 H 0.000054 -0.000207 -0.000103 -0.000051 0.000005 0.000002 4 C -0.037947 -0.032391 -0.041030 0.000502 -0.002065 0.003959 5 H 0.005400 -0.001951 -0.002107 -0.000168 0.004042 0.000030 6 C 0.367802 0.363104 0.351928 -0.044004 -0.038447 -0.041030 7 H 0.597703 -0.035495 -0.038447 -0.004591 0.005350 -0.002065 8 H -0.035495 0.596271 -0.044004 0.006301 -0.004591 0.000502 9 C -0.038447 -0.044004 5.054532 0.363104 0.367802 0.388361 10 H -0.004591 0.006301 0.363104 0.596271 -0.035495 -0.032391 11 H 0.005350 -0.004591 0.367802 -0.035495 0.597703 -0.037947 12 C -0.002065 0.000502 0.388361 -0.032391 -0.037947 4.770391 13 H 0.004042 -0.000168 -0.056899 -0.001951 0.005400 0.367101 14 C 0.000082 0.001651 -0.032343 0.000816 -0.006775 0.684987 15 H 0.000020 0.000066 -0.012413 0.000154 0.007093 -0.035268 16 H 0.000005 -0.000051 0.004904 -0.000207 0.000054 -0.024702 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 -0.000008 0.000002 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002107 -0.001595 0.000191 -0.000103 7 H 0.004042 0.000082 0.000020 0.000005 8 H -0.000168 0.001651 0.000066 -0.000051 9 C -0.056899 -0.032343 -0.012413 0.004904 10 H -0.001951 0.000816 0.000154 -0.000207 11 H 0.005400 -0.006775 0.007093 0.000054 12 C 0.367101 0.684987 -0.035268 -0.024702 13 H 0.610143 -0.047489 0.006120 -0.008201 14 C -0.047489 5.007051 0.368717 0.365379 15 H 0.006120 0.368717 0.574892 -0.043773 16 H -0.008201 0.365379 -0.043773 0.568439 Mulliken charges: 1 1 C -0.340435 2 H 0.134209 3 H 0.138254 4 C -0.041879 5 H 0.123972 6 C -0.301883 7 H 0.137768 8 H 0.149994 9 C -0.301883 10 H 0.149994 11 H 0.137768 12 C -0.041878 13 H 0.123972 14 C -0.340435 15 H 0.134209 16 H 0.138254 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067972 4 C 0.082093 6 C -0.014121 9 C -0.014121 12 C 0.082093 14 C -0.067972 Electronic spatial extent (au): = 926.2721 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= -38.3820 YY= -35.8018 ZZ= -40.5344 XY= -0.1567 XZ= -1.1432 YZ= -0.4382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= -0.1567 XZ= -1.1432 YZ= -0.4382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5351 YYYY= -100.4546 ZZZZ= -83.7473 XXXY= -8.2920 XXXZ= -27.3124 YYYX= 1.1986 YYYZ= -0.9522 ZZZX= 0.3392 ZZZY= -0.9001 XXYY= -187.1080 XXZZ= -215.9068 YYZZ= -33.4082 XXYZ= -0.2015 YYXZ= -0.4447 ZZXY= -0.0973 N-N= 2.114859734674D+02 E-N=-9.649385286952D+02 KE= 2.322230986247D+02 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RB3LYP|6-31G(d)|C6H10|HJW13|09-Nov -2015|0||# opt rb3lyp/6-31g(d) geom=connectivity genchk||Title Card Re quired||0,1|C,-2.998339589,-0.2252649151,0.1348441215|H,-3.0317423852, -1.3131024481,0.116345555|H,-3.9236140651,0.2836634164,0.3919294711|C, -1.8812119962,0.4454528622,-0.1487700422|H,-1.8963944189,1.5367026273, -0.1153118804|C,-0.5595256504,-0.1786232285,-0.5041813357|H,-0.6684266 544,-1.269615228,-0.5625651974|H,-0.2439989714,0.1604738727,-1.5015860 18|C,0.5595097051,0.1786242705,0.5041305518|H,0.2439832609,-0.16047379 53,1.5015350818|H,0.6684093739,1.269616346,0.5625153293|C,1.8811970236 ,-0.4454492174,0.1487184015|H,1.8963808362,-1.5366989041,0.1152577736| C,2.9983254475,0.2252703168,-0.134888579|H,3.0317282071,1.3131077308,- 0.1163837032|H,3.9236018764,-0.2836567061,-0.3919695297||Version=EM64W -G09RevD.01|State=1-A|HF=-234.6117104|RMSD=8.074e-009|RMSF=1.371e-005| Dipole=0.0000007,-0.0000001,0.0000019|Quadrupole=-0.1052714,1.840353,- 1.7350816,-0.0628846,-0.8555924,-0.0738511|PG=C01 [X(C6H10)]||@ IT IS NOT EASY TO DESCRIBE THE SEA WITH THE MOUTH -- KOKYU Job cpu time: 0 days 0 hours 1 minutes 6.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 09 15:05:13 2015.