Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4220. 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 13-Nov-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\{Frozen second optimisation}.chk Default route: MaxDisk=10GB --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-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 -1.20686 -0.89765 0.25761 C 0.00016 -1.39379 -0.25151 C 1.20596 -0.90046 0.2578 H -1.28505 -0.76882 1.32299 H -2.12183 -1.26153 -0.18101 H 2.12145 -1.26206 -0.18141 H 1.28432 -0.76778 1.32255 H -0.00018 -1.81332 -1.24204 C 1.20637 0.89992 -0.25781 C 0.0008 1.39379 0.25151 C -1.20645 0.89819 -0.2576 H 1.28466 0.76721 -1.32255 H 2.12203 1.2611 0.18142 H -2.12125 1.26251 0.18101 H -1.28473 0.76938 -1.32298 H 0.0007 1.81336 1.24201 Add virtual bond connecting atoms C9 and C3 Dist= 3.54D+00. Add virtual bond connecting atoms C11 and C1 Dist= 3.53D+00. The following ModRedundant input section has been read: B 1 11 D B 3 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4008 estimate D2E/DX2 ! ! R2 R(1,4) 1.076 estimate D2E/DX2 ! ! R3 R(1,5) 1.0779 estimate D2E/DX2 ! ! R4 R(1,11) 1.8683 calc D2E/DXDY, step= 0.0026 ! ! R5 R(2,3) 1.3988 estimate D2E/DX2 ! ! R6 R(2,8) 1.0757 estimate D2E/DX2 ! ! R7 R(3,6) 1.0779 estimate D2E/DX2 ! ! R8 R(3,7) 1.0758 estimate D2E/DX2 ! ! R9 R(3,9) 1.8728 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.3988 estimate D2E/DX2 ! ! R11 R(9,12) 1.0758 estimate D2E/DX2 ! ! R12 R(9,13) 1.0779 estimate D2E/DX2 ! ! R13 R(10,11) 1.4008 estimate D2E/DX2 ! ! R14 R(10,16) 1.0757 estimate D2E/DX2 ! ! R15 R(11,14) 1.0779 estimate D2E/DX2 ! ! R16 R(11,15) 1.076 estimate D2E/DX2 ! ! A1 A(2,1,4) 117.7026 estimate D2E/DX2 ! ! A2 A(2,1,5) 117.6415 estimate D2E/DX2 ! ! A3 A(2,1,11) 103.8887 estimate D2E/DX2 ! ! A4 A(4,1,5) 112.4346 estimate D2E/DX2 ! ! A5 A(4,1,11) 99.0894 estimate D2E/DX2 ! ! A6 A(5,1,11) 102.2665 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.0461 estimate D2E/DX2 ! ! A8 A(1,2,8) 118.1989 estimate D2E/DX2 ! ! A9 A(3,2,8) 118.2343 estimate D2E/DX2 ! ! A10 A(2,3,6) 117.7411 estimate D2E/DX2 ! ! A11 A(2,3,7) 117.8159 estimate D2E/DX2 ! ! A12 A(2,3,9) 103.827 estimate D2E/DX2 ! ! A13 A(6,3,7) 112.5062 estimate D2E/DX2 ! ! A14 A(6,3,9) 102.1303 estimate D2E/DX2 ! ! A15 A(7,3,9) 98.853 estimate D2E/DX2 ! ! A16 A(3,9,10) 103.8265 estimate D2E/DX2 ! ! A17 A(3,9,12) 98.8537 estimate D2E/DX2 ! ! A18 A(3,9,13) 102.1303 estimate D2E/DX2 ! ! A19 A(10,9,12) 117.8147 estimate D2E/DX2 ! ! A20 A(10,9,13) 117.7406 estimate D2E/DX2 ! ! A21 A(12,9,13) 112.5078 estimate D2E/DX2 ! ! A22 A(9,10,11) 119.0464 estimate D2E/DX2 ! ! A23 A(9,10,16) 118.2324 estimate D2E/DX2 ! ! A24 A(11,10,16) 118.2011 estimate D2E/DX2 ! ! A25 A(1,11,10) 103.8895 estimate D2E/DX2 ! ! A26 A(1,11,14) 102.2678 estimate D2E/DX2 ! ! A27 A(1,11,15) 99.0881 estimate D2E/DX2 ! ! A28 A(10,11,14) 117.6409 estimate D2E/DX2 ! ! A29 A(10,11,15) 117.7043 estimate D2E/DX2 ! ! A30 A(14,11,15) 112.4329 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -43.0299 estimate D2E/DX2 ! ! D2 D(4,1,2,8) 161.2173 estimate D2E/DX2 ! ! D3 D(5,1,2,3) 177.3686 estimate D2E/DX2 ! ! D4 D(5,1,2,8) 21.6158 estimate D2E/DX2 ! ! D5 D(11,1,2,3) 65.2485 estimate D2E/DX2 ! ! D6 D(11,1,2,8) -90.5043 estimate D2E/DX2 ! ! D7 D(2,1,11,10) -54.8296 estimate D2E/DX2 ! ! D8 D(2,1,11,14) -177.7068 estimate D2E/DX2 ! ! D9 D(2,1,11,15) 66.8087 estimate D2E/DX2 ! ! D10 D(4,1,11,10) 66.8071 estimate D2E/DX2 ! ! D11 D(4,1,11,14) -56.0701 estimate D2E/DX2 ! ! D12 D(4,1,11,15) -171.5545 estimate D2E/DX2 ! ! D13 D(5,1,11,10) -177.7066 estimate D2E/DX2 ! ! D14 D(5,1,11,14) 59.4162 estimate D2E/DX2 ! ! D15 D(5,1,11,15) -56.0682 estimate D2E/DX2 ! ! D16 D(1,2,3,6) -177.1446 estimate D2E/DX2 ! ! D17 D(1,2,3,7) 42.8172 estimate D2E/DX2 ! ! D18 D(1,2,3,9) -65.1849 estimate D2E/DX2 ! ! D19 D(8,2,3,6) -21.4003 estimate D2E/DX2 ! ! D20 D(8,2,3,7) -161.4385 estimate D2E/DX2 ! ! D21 D(8,2,3,9) 90.5593 estimate D2E/DX2 ! ! D22 D(2,3,9,10) 54.8419 estimate D2E/DX2 ! ! D23 D(2,3,9,12) -66.8041 estimate D2E/DX2 ! ! D24 D(2,3,9,13) 177.744 estimate D2E/DX2 ! ! D25 D(6,3,9,10) 177.7448 estimate D2E/DX2 ! ! D26 D(6,3,9,12) 56.0988 estimate D2E/DX2 ! ! D27 D(6,3,9,13) -59.3531 estimate D2E/DX2 ! ! D28 D(7,3,9,10) -66.8053 estimate D2E/DX2 ! ! D29 D(7,3,9,12) 171.5487 estimate D2E/DX2 ! ! D30 D(7,3,9,13) 56.0969 estimate D2E/DX2 ! ! D31 D(3,9,10,11) -65.1838 estimate D2E/DX2 ! ! D32 D(3,9,10,16) 90.5625 estimate D2E/DX2 ! ! D33 D(12,9,10,11) 42.8184 estimate D2E/DX2 ! ! D34 D(12,9,10,16) -161.4353 estimate D2E/DX2 ! ! D35 D(13,9,10,11) -177.1429 estimate D2E/DX2 ! ! D36 D(13,9,10,16) -21.3966 estimate D2E/DX2 ! ! D37 D(9,10,11,1) 65.2481 estimate D2E/DX2 ! ! D38 D(9,10,11,14) 177.3701 estimate D2E/DX2 ! ! D39 D(9,10,11,15) -43.03 estimate D2E/DX2 ! ! D40 D(16,10,11,1) -90.5058 estimate D2E/DX2 ! ! D41 D(16,10,11,14) 21.6162 estimate D2E/DX2 ! ! D42 D(16,10,11,15) 161.2162 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206861 -0.897650 0.257607 2 6 0 0.000155 -1.393794 -0.251511 3 6 0 1.205956 -0.900464 0.257802 4 1 0 -1.285046 -0.768824 1.322987 5 1 0 -2.121831 -1.261529 -0.181009 6 1 0 2.121454 -1.262064 -0.181407 7 1 0 1.284325 -0.767778 1.322550 8 1 0 -0.000178 -1.813325 -1.242035 9 6 0 1.206374 0.899918 -0.257808 10 6 0 0.000800 1.393795 0.251506 11 6 0 -1.206449 0.898189 -0.257596 12 1 0 1.284662 0.767210 -1.322553 13 1 0 2.122031 1.261097 0.181416 14 1 0 -2.121245 1.262513 0.181015 15 1 0 -1.284732 0.769375 -1.322976 16 1 0 0.000702 1.813361 1.242014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400803 0.000000 3 C 2.412819 1.398832 0.000000 4 H 1.075985 2.126353 2.712387 0.000000 5 H 1.077944 2.127273 3.375958 1.790243 0.000000 6 H 3.376864 2.126541 1.077866 3.756425 4.243285 7 H 2.712374 2.125713 1.075841 2.569371 3.755845 8 H 2.131542 1.075706 2.130161 3.053065 2.435501 9 C 3.052967 2.591548 1.872760 3.389807 3.969219 10 C 2.590212 2.832610 2.591537 2.734665 3.426861 11 C 1.868280 2.590196 3.052947 2.298555 2.346950 12 H 3.387676 2.732586 2.298881 3.995208 4.125906 13 H 3.968314 3.426110 2.348909 4.126977 4.950289 14 H 2.346970 3.426863 3.969211 2.475815 2.549873 15 H 2.298538 2.734643 3.389801 3.060585 2.475762 16 H 3.126795 3.537862 3.128284 2.885721 3.998136 6 7 8 9 10 6 H 0.000000 7 H 1.790807 0.000000 8 H 2.435189 3.052902 0.000000 9 C 2.348910 2.298872 3.128284 0.000000 10 C 3.426102 2.732575 3.537835 1.398829 0.000000 11 C 3.968304 3.387663 3.126742 2.412823 1.400807 12 H 2.473942 3.058228 2.883826 1.075836 2.125693 13 H 2.549115 2.473918 3.997756 1.077866 2.126533 14 H 4.950287 4.125905 3.998096 3.375958 2.127271 15 H 4.126989 3.995210 2.885649 2.712423 2.126379 16 H 3.997744 2.883826 4.395833 2.130138 1.075706 11 12 13 14 15 11 C 0.000000 12 H 2.712364 0.000000 13 H 3.376864 1.790820 0.000000 14 H 1.077944 3.755828 4.243277 0.000000 15 H 1.075990 2.569395 3.756464 1.790231 0.000000 16 H 2.131569 3.052866 2.435139 2.435532 3.053101 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 1.206861 -0.897650 -0.257607 2 6 0 -0.000156 -1.393794 0.251511 3 6 0 -1.205956 -0.900464 -0.257802 4 1 0 1.285046 -0.768824 -1.322987 5 1 0 2.121831 -1.261529 0.181009 6 1 0 -2.121454 -1.262064 0.181407 7 1 0 -1.284325 -0.767778 -1.322550 8 1 0 0.000178 -1.813325 1.242035 9 6 0 -1.206374 0.899918 0.257808 10 6 0 -0.000800 1.393795 -0.251506 11 6 0 1.206449 0.898189 0.257596 12 1 0 -1.284662 0.767210 1.322553 13 1 0 -2.122031 1.261097 -0.181416 14 1 0 2.121245 1.262513 -0.181015 15 1 0 1.284733 0.769375 1.322976 16 1 0 -0.000702 1.813361 -1.242014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6094241 4.3623738 2.5846699 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.1034668470 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.15D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724691. 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(RHF) = -231.615501406 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0012 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17065 -11.17031 -11.16997 -11.16995 -11.14935 Alpha occ. eigenvalues -- -11.14932 -1.11251 -1.02467 -0.97247 -0.86486 Alpha occ. eigenvalues -- -0.77245 -0.74846 -0.65664 -0.62392 -0.61121 Alpha occ. eigenvalues -- -0.56588 -0.52756 -0.52121 -0.51198 -0.49191 Alpha occ. eigenvalues -- -0.47468 -0.37480 -0.26068 Alpha virt. eigenvalues -- 0.11918 0.25727 0.27823 0.28741 0.30777 Alpha virt. eigenvalues -- 0.32811 0.33211 0.36300 0.37604 0.37949 Alpha virt. eigenvalues -- 0.38126 0.38854 0.42130 0.51861 0.53943 Alpha virt. eigenvalues -- 0.56042 0.56303 0.88207 0.90232 0.90396 Alpha virt. eigenvalues -- 0.94084 0.98284 0.98801 1.06423 1.06976 Alpha virt. eigenvalues -- 1.07567 1.09126 1.11337 1.17350 1.19996 Alpha virt. eigenvalues -- 1.26371 1.27523 1.28774 1.31220 1.32588 Alpha virt. eigenvalues -- 1.33826 1.38596 1.40785 1.42420 1.43333 Alpha virt. eigenvalues -- 1.45313 1.47412 1.59831 1.61191 1.69816 Alpha virt. eigenvalues -- 1.80140 2.02366 2.06141 2.29205 2.38397 Alpha virt. eigenvalues -- 2.79944 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452128 0.431103 -0.118935 0.397527 0.385429 0.003663 2 C 0.431103 5.342528 0.434130 -0.047184 -0.042836 -0.042949 3 C -0.118935 0.434130 5.453087 0.000449 0.003669 0.385463 4 H 0.397527 -0.047184 0.000449 0.480145 -0.024611 -0.000071 5 H 0.385429 -0.042836 0.003669 -0.024611 0.472433 -0.000064 6 H 0.003663 -0.042949 0.385463 -0.000071 -0.000064 0.472079 7 H 0.000428 -0.047226 0.397809 0.001934 -0.000071 -0.024624 8 H -0.043758 0.409066 -0.043858 0.002342 -0.002631 -0.002632 9 C -0.017384 -0.076943 0.080859 0.000525 0.000222 -0.014250 10 C -0.077266 -0.066756 -0.076944 -0.009230 0.001921 0.001906 11 C 0.086029 -0.077269 -0.017385 -0.031534 -0.014615 0.000219 12 H 0.000532 -0.009361 -0.031387 -0.000015 -0.000016 -0.000955 13 H 0.000219 0.001906 -0.014250 -0.000016 0.000000 -0.000782 14 H -0.014613 0.001921 0.000222 -0.000949 -0.000773 0.000000 15 H -0.031536 -0.009231 0.000525 0.001471 -0.000949 -0.000016 16 H 0.000388 -0.000031 0.000369 0.000526 -0.000028 -0.000028 7 8 9 10 11 12 1 C 0.000428 -0.043758 -0.017384 -0.077266 0.086029 0.000532 2 C -0.047226 0.409066 -0.076943 -0.066756 -0.077269 -0.009361 3 C 0.397809 -0.043858 0.080859 -0.076944 -0.017385 -0.031387 4 H 0.001934 0.002342 0.000525 -0.009230 -0.031534 -0.000015 5 H -0.000071 -0.002631 0.000222 0.001921 -0.014615 -0.000016 6 H -0.024624 -0.002632 -0.014250 0.001906 0.000219 -0.000955 7 H 0.479584 0.002344 -0.031388 -0.009361 0.000532 0.001463 8 H 0.002344 0.472440 0.000369 -0.000031 0.000388 0.000528 9 C -0.031388 0.000369 5.453097 0.434122 -0.118934 0.397810 10 C -0.009361 -0.000031 0.434122 5.342527 0.431109 -0.047229 11 C 0.000532 0.000388 -0.118934 0.431109 5.452119 0.000428 12 H 0.001463 0.000528 0.397810 -0.047229 0.000428 0.479581 13 H -0.000954 -0.000028 0.385464 -0.042950 0.003663 -0.024623 14 H -0.000016 -0.000028 0.003669 -0.042836 0.385427 -0.000071 15 H -0.000015 0.000526 0.000449 -0.047180 0.397527 0.001933 16 H 0.000528 0.000005 -0.043862 0.409066 -0.043753 0.002345 13 14 15 16 1 C 0.000219 -0.014613 -0.031536 0.000388 2 C 0.001906 0.001921 -0.009231 -0.000031 3 C -0.014250 0.000222 0.000525 0.000369 4 H -0.000016 -0.000949 0.001471 0.000526 5 H 0.000000 -0.000773 -0.000949 -0.000028 6 H -0.000782 0.000000 -0.000016 -0.000028 7 H -0.000954 -0.000016 -0.000015 0.000528 8 H -0.000028 -0.000028 0.000526 0.000005 9 C 0.385464 0.003669 0.000449 -0.043862 10 C -0.042950 -0.042836 -0.047180 0.409066 11 C 0.003663 0.385427 0.397527 -0.043753 12 H -0.024623 -0.000071 0.001933 0.002345 13 H 0.472079 -0.000064 -0.000071 -0.002632 14 H -0.000064 0.472436 -0.024613 -0.002631 15 H -0.000071 -0.024613 0.480149 0.002342 16 H -0.002632 -0.002631 0.002342 0.472437 Mulliken charges: 1 1 C -0.453952 2 C -0.200866 3 C -0.453822 4 H 0.228690 5 H 0.222920 6 H 0.223039 7 H 0.229034 8 H 0.204958 9 C -0.453824 10 C -0.200866 11 C -0.453951 12 H 0.229036 13 H 0.223038 14 H 0.222918 15 H 0.228689 16 H 0.204960 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002342 2 C 0.004092 3 C -0.001749 9 C -0.001750 10 C 0.004094 11 C -0.002344 Electronic spatial extent (au): = 551.9999 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0058 Y= 0.0000 Z= 0.0000 Tot= 0.0058 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7087 YY= -44.6025 ZZ= -37.1397 XY= 0.0020 XZ= 0.0007 YZ= -2.1484 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4416 YY= -5.4522 ZZ= 2.0106 XY= 0.0020 XZ= 0.0007 YZ= -2.1484 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0595 YYY= 0.0005 ZZZ= 0.0000 XYY= 0.0285 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0106 YZZ= 0.0000 YYZ= -0.0002 XYZ= 0.0058 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -309.5620 YYYY= -377.1733 ZZZZ= -85.8658 XXXY= 0.0041 XXXZ= 0.0034 YYYX= 0.0130 YYYZ= -13.1020 ZZZX= 0.0009 ZZZY= -2.6861 XXYY= -107.8042 XXZZ= -68.9850 YYZZ= -69.5241 XXYZ= -3.9413 YYXZ= 0.0014 ZZXY= 0.0001 N-N= 2.351034668470D+02 E-N=-1.008593652251D+03 KE= 2.313466271631D+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 -0.000014753 -0.013235151 0.003797996 2 6 -0.000006334 0.000002934 -0.000064113 3 6 0.000016633 -0.014507456 0.004156582 4 1 -0.000002920 -0.000001806 0.000011284 5 1 0.000006444 0.000001845 -0.000004098 6 1 -0.000007460 0.000001399 -0.000006592 7 1 -0.000000875 -0.000005733 0.000009682 8 1 0.000003800 -0.000035488 0.000028813 9 6 0.000020443 0.014505825 -0.004156184 10 6 -0.000006087 -0.000002143 0.000063062 11 6 -0.000010736 0.013239013 -0.003797667 12 1 0.000003162 0.000003426 -0.000012668 13 1 -0.000006911 -0.000001207 0.000004043 14 1 0.000006413 -0.000003540 0.000006079 15 1 0.000001668 0.000003909 -0.000007835 16 1 -0.000002488 0.000034173 -0.000028383 ------------------------------------------------------------------- Cartesian Forces: Max 0.014507456 RMS 0.004170177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015015703 RMS 0.002179581 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071550 RMS(Int)= 0.00013981 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206919 -0.898832 0.257953 2 6 0 0.000204 -1.394417 -0.251399 3 6 0 1.205899 -0.900579 0.257732 4 1 0 -1.285070 -0.770052 1.323341 5 1 0 -2.121834 -1.262967 -0.180565 6 1 0 2.121451 -1.261879 -0.181612 7 1 0 1.284301 -0.767953 1.322484 8 1 0 -0.000058 -1.813898 -1.241943 9 6 0 1.206317 0.900033 -0.257737 10 6 0 0.000849 1.394418 0.251393 11 6 0 -1.206506 0.899371 -0.257942 12 1 0 1.284638 0.767385 -1.322488 13 1 0 2.122028 1.260912 0.181621 14 1 0 -2.121248 1.263951 0.180571 15 1 0 -1.284756 0.770603 -1.323329 16 1 0 0.000823 1.813935 1.241922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400781 0.000000 3 C 2.412819 1.398854 0.000000 4 H 1.075985 2.126397 2.712470 0.000000 5 H 1.077944 2.127285 3.375980 1.790215 0.000000 6 H 3.376843 2.126529 1.077866 3.756483 4.243286 7 H 2.712293 2.125669 1.075841 2.569372 3.755789 8 H 2.131560 1.075706 2.130143 3.053122 2.435566 9 C 3.053778 2.592152 1.872942 3.390576 3.970028 10 C 2.591860 2.833796 2.592141 2.736346 3.428420 11 C 1.870744 2.591844 3.053758 2.300783 2.349366 12 H 3.388499 2.733202 2.298999 3.995938 4.126787 13 H 3.968905 3.426429 2.348856 4.127549 4.950910 14 H 2.349386 3.428422 3.970019 2.478363 2.552594 15 H 2.300766 2.736324 3.390570 3.062431 2.478310 16 H 3.128248 3.538860 3.128806 2.887410 3.999558 6 7 8 9 10 6 H 0.000000 7 H 1.790835 0.000000 8 H 2.435124 3.052846 0.000000 9 C 2.348857 2.298991 3.128806 0.000000 10 C 3.426421 2.733191 3.538834 1.398851 0.000000 11 C 3.968895 3.388486 3.128195 2.412823 1.400785 12 H 2.473817 3.058291 2.884433 1.075836 2.125650 13 H 2.548806 2.473793 3.998030 1.077866 2.126522 14 H 4.950908 4.126786 3.999518 3.375980 2.127283 15 H 4.127560 3.995940 2.887338 2.712505 2.126423 16 H 3.998017 2.884432 4.396676 2.130120 1.075706 11 12 13 14 15 11 C 0.000000 12 H 2.712283 0.000000 13 H 3.376843 1.790848 0.000000 14 H 1.077944 3.755772 4.243277 0.000000 15 H 1.075990 2.569396 3.756522 1.790203 0.000000 16 H 2.131586 3.052810 2.435074 2.435597 3.053157 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 1.206913 -0.898878 -0.257751 2 6 0 -0.000204 -1.394361 0.251711 3 6 0 -1.205905 -0.900648 -0.257530 4 1 0 1.285064 -0.770336 -1.323168 5 1 0 2.121833 -1.262906 0.180848 6 1 0 -2.121453 -1.261859 0.181894 7 1 0 -1.284307 -0.768262 -1.322312 8 1 0 0.000062 -1.813620 1.242350 9 6 0 -1.206340 0.900079 0.257535 10 6 0 -0.000877 1.394361 -0.251705 11 6 0 1.206483 0.899441 0.257740 12 1 0 -1.284660 0.767669 1.322316 13 1 0 -2.122055 1.260850 -0.181904 14 1 0 2.121221 1.263932 -0.180854 15 1 0 1.284734 0.770912 1.323157 16 1 0 -0.000855 1.813656 -1.242329 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6093200 4.3580285 2.5831754 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.0570860845 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.15D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\{Frozen second optimisation}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000096 0.000000 -0.000005 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724691. 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(RHF) = -231.615569982 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0012 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 0.000138401 -0.013332889 0.003676253 2 6 -0.000292411 0.000205706 -0.000059587 3 6 0.000140400 -0.014254699 0.004172361 4 1 0.000016895 0.000129072 -0.000019753 5 1 0.000002223 0.000078742 -0.000041859 6 1 -0.000005742 -0.000014615 0.000010092 7 1 0.000002767 -0.000020193 0.000018424 8 1 -0.000007874 -0.000035870 0.000028167 9 6 0.000144094 0.014253008 -0.004171965 10 6 -0.000292253 -0.000204780 0.000058536 11 6 0.000142459 0.013336672 -0.003675933 12 1 0.000006809 0.000017885 -0.000021410 13 1 -0.000005185 0.000014807 -0.000012639 14 1 0.000002156 -0.000080426 0.000043840 15 1 0.000021424 -0.000126984 0.000023207 16 1 -0.000014162 0.000034564 -0.000027735 ------------------------------------------------------------------- Cartesian Forces: Max 0.014254699 RMS 0.004143816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014777236 RMS 0.002138684 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071581 RMS(Int)= 0.00013980 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206803 -0.897764 0.257537 2 6 0 0.000107 -1.394418 -0.251398 3 6 0 1.206013 -0.901647 0.258147 4 1 0 -1.285022 -0.769000 1.322922 5 1 0 -2.121828 -1.261345 -0.181214 6 1 0 2.121457 -1.263503 -0.180963 7 1 0 1.284348 -0.769006 1.322903 8 1 0 -0.000299 -1.813899 -1.241943 9 6 0 1.206431 0.901101 -0.258153 10 6 0 0.000752 1.394419 0.251393 11 6 0 -1.206391 0.898304 -0.257526 12 1 0 1.284686 0.768438 -1.322906 13 1 0 2.122034 1.262536 0.180972 14 1 0 -2.121242 1.262328 0.181220 15 1 0 -1.284708 0.769551 -1.322911 16 1 0 0.000582 1.813936 1.241922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400825 0.000000 3 C 2.412819 1.398810 0.000000 4 H 1.075985 2.126309 2.712305 0.000000 5 H 1.077944 2.127261 3.375936 1.790271 0.000000 6 H 3.376886 2.126552 1.077866 3.756368 4.243285 7 H 2.712456 2.125756 1.075841 2.569370 3.755902 8 H 2.131524 1.075706 2.130179 3.053008 2.435436 9 C 3.053777 2.593197 1.875224 3.390630 3.969811 10 C 2.590816 2.833798 2.593187 2.735282 3.427181 11 C 1.868462 2.590801 3.053757 2.298673 2.346898 12 H 3.388444 2.734268 2.301109 3.995938 4.126478 13 H 3.969121 3.427671 2.351327 4.127859 4.950911 14 H 2.346918 3.427183 3.969803 2.475690 2.549566 15 H 2.298657 2.735260 3.390625 3.060648 2.475637 16 H 3.127317 3.538861 3.129739 2.886329 3.998411 6 7 8 9 10 6 H 0.000000 7 H 1.790779 0.000000 8 H 2.435254 3.052958 0.000000 9 C 2.351328 2.301101 3.129739 0.000000 10 C 3.427663 2.734257 3.538835 1.398807 0.000000 11 C 3.969111 3.388430 3.127264 2.412824 1.400829 12 H 2.476491 3.060072 2.885516 1.075836 2.125737 13 H 2.551838 2.476467 3.999180 1.077866 2.126545 14 H 4.950909 4.126476 3.998371 3.375936 2.127259 15 H 4.127870 3.995940 2.886256 2.712340 2.126334 16 H 3.999168 2.885516 4.396677 2.130156 1.075706 11 12 13 14 15 11 C 0.000000 12 H 2.712446 0.000000 13 H 3.376886 1.790792 0.000000 14 H 1.077944 3.755885 4.243276 0.000000 15 H 1.075990 2.569394 3.756407 1.790259 0.000000 16 H 2.131551 3.052922 2.435203 2.435467 3.053044 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 1.206827 -0.897810 -0.257336 2 6 0 -0.000078 -1.394362 0.251711 3 6 0 -1.205990 -0.901717 -0.257945 4 1 0 1.285044 -0.769284 -1.322749 5 1 0 2.121855 -1.261283 0.181497 6 1 0 -2.121430 -1.263484 0.181246 7 1 0 -1.284326 -0.769316 -1.322730 8 1 0 0.000331 -1.813620 1.242350 9 6 0 -1.206426 0.901146 0.257950 10 6 0 -0.000751 1.394362 -0.251705 11 6 0 1.206396 0.898374 0.257324 12 1 0 -1.284679 0.768722 1.322734 13 1 0 -2.122033 1.262474 -0.181256 14 1 0 2.121244 1.262309 -0.181503 15 1 0 1.284715 0.769860 1.322738 16 1 0 -0.000586 1.813657 -1.242329 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6093245 4.3580214 2.5831741 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.0571328732 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.15D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\{Frozen second optimisation}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724691. 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(RHF) = -231.615575701 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0012 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 -0.000138646 -0.012982458 0.003813810 2 6 0.000281095 0.000207074 -0.000059624 3 6 -0.000137226 -0.014609164 0.004035387 4 1 -0.000006714 -0.000016254 0.000019993 5 1 0.000004618 -0.000014186 0.000012722 6 1 -0.000003204 0.000077785 -0.000044127 7 1 -0.000020701 0.000125831 -0.000021603 8 1 0.000015434 -0.000036059 0.000028196 9 6 -0.000133368 0.014607600 -0.004034987 10 6 0.000281250 -0.000206409 0.000058565 11 6 -0.000134743 0.012986376 -0.003813479 12 1 -0.000016726 -0.000128127 0.000018615 13 1 -0.000002691 -0.000077592 0.000041577 14 1 0.000004594 0.000012491 -0.000010741 15 1 -0.000002117 0.000018361 -0.000016545 16 1 0.000009147 0.000034732 -0.000027761 ------------------------------------------------------------------- Cartesian Forces: Max 0.014609164 RMS 0.004148377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014702861 RMS 0.002138338 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.03713 0.00819 0.01436 0.02180 0.02226 Eigenvalues --- 0.02452 0.03327 0.04199 0.05836 0.05918 Eigenvalues --- 0.06211 0.06585 0.06794 0.07232 0.07359 Eigenvalues --- 0.07521 0.08034 0.08053 0.08336 0.09468 Eigenvalues --- 0.10342 0.11804 0.13014 0.14326 0.14748 Eigenvalues --- 0.16116 0.16972 0.22086 0.36244 0.36245 Eigenvalues --- 0.36253 0.36255 0.36483 0.36489 0.36502 Eigenvalues --- 0.36508 0.36518 0.36518 0.41579 0.45509 Eigenvalues --- 0.45657 0.46002 RFO step: Lambda=-3.71532432D-02 EMin=-3.71253512D-02 I= 1 Eig= -3.71D-02 Dot1= 5.81D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 5.81D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -6.20D-04. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.02881297 RMS(Int)= 0.02006446 Iteration 2 RMS(Cart)= 0.02759937 RMS(Int)= 0.00129432 Iteration 3 RMS(Cart)= 0.00034375 RMS(Int)= 0.00127830 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00127830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64713 0.00003 0.00000 0.06242 0.06245 2.70958 R2 2.03332 0.00001 0.00000 0.00454 0.00454 2.03786 R3 2.03702 0.00000 0.00000 0.00140 0.00140 2.03842 R4 3.53054 0.01387 0.00000 -0.33830 -0.33815 3.19239 R5 2.64341 0.00001 0.00000 -0.06127 -0.06129 2.58212 R6 2.03279 -0.00001 0.00000 0.00000 0.00000 2.03279 R7 2.03687 0.00000 0.00000 -0.00126 -0.00126 2.03561 R8 2.03305 0.00001 0.00000 -0.00439 -0.00439 2.02866 R9 3.53900 0.01502 0.00000 0.34715 0.34700 3.88600 R10 2.64340 0.00002 0.00000 -0.06127 -0.06129 2.58212 R11 2.03304 0.00001 0.00000 -0.00439 -0.00439 2.02865 R12 2.03687 0.00000 0.00000 -0.00126 -0.00126 2.03561 R13 2.64714 0.00003 0.00000 0.06242 0.06245 2.70959 R14 2.03279 -0.00001 0.00000 0.00000 0.00000 2.03279 R15 2.03702 0.00000 0.00000 0.00140 0.00140 2.03842 R16 2.03333 0.00001 0.00000 0.00454 0.00454 2.03787 A1 2.05430 -0.00002 0.00000 -0.03617 -0.04014 2.01416 A2 2.05323 -0.00002 0.00000 -0.02678 -0.02864 2.02459 A3 1.81320 0.00012 0.00000 0.05916 0.05942 1.87262 A4 1.96235 0.00001 0.00000 -0.01923 -0.02152 1.94083 A5 1.72944 -0.00002 0.00000 0.06120 0.06176 1.79120 A6 1.78489 -0.00006 0.00000 0.00181 0.00255 1.78744 A7 2.07775 -0.00001 0.00000 -0.00066 -0.00020 2.07754 A8 2.06296 0.00000 0.00000 -0.00011 -0.00036 2.06260 A9 2.06358 0.00002 0.00000 0.00041 0.00021 2.06378 A10 2.05497 0.00000 0.00000 0.02533 0.02350 2.07847 A11 2.05628 0.00003 0.00000 0.03496 0.03104 2.08731 A12 1.81212 -0.00011 0.00000 -0.05788 -0.05765 1.75448 A13 1.96360 -0.00001 0.00000 0.01821 0.01621 1.97981 A14 1.78251 0.00007 0.00000 -0.00027 0.00054 1.78305 A15 1.72531 0.00001 0.00000 -0.05979 -0.05906 1.66625 A16 1.81211 -0.00011 0.00000 -0.05788 -0.05765 1.75447 A17 1.72532 0.00001 0.00000 -0.05979 -0.05906 1.66626 A18 1.78251 0.00007 0.00000 -0.00027 0.00054 1.78304 A19 2.05625 0.00003 0.00000 0.03496 0.03104 2.08729 A20 2.05496 0.00000 0.00000 0.02533 0.02350 2.07846 A21 1.96363 -0.00001 0.00000 0.01821 0.01621 1.97984 A22 2.07775 -0.00001 0.00000 -0.00066 -0.00020 2.07755 A23 2.06355 0.00003 0.00000 0.00041 0.00021 2.06375 A24 2.06300 -0.00001 0.00000 -0.00011 -0.00036 2.06264 A25 1.81321 0.00012 0.00000 0.05916 0.05942 1.87263 A26 1.78491 -0.00006 0.00000 0.00181 0.00255 1.78746 A27 1.72941 -0.00002 0.00000 0.06120 0.06176 1.79118 A28 2.05322 -0.00002 0.00000 -0.02678 -0.02864 2.02458 A29 2.05433 -0.00002 0.00000 -0.03617 -0.04014 2.01419 A30 1.96232 0.00002 0.00000 -0.01923 -0.02152 1.94080 D1 -0.75101 -0.00001 0.00000 -0.05940 -0.05787 -0.80889 D2 2.81377 -0.00002 0.00000 -0.05858 -0.05702 2.75675 D3 3.09567 0.00003 0.00000 0.06525 0.06407 -3.12345 D4 0.37727 0.00002 0.00000 0.06606 0.06492 0.44218 D5 1.13880 0.00004 0.00000 0.03650 0.03607 1.17488 D6 -1.57960 0.00003 0.00000 0.03731 0.03693 -1.54267 D7 -0.95696 0.00000 0.00000 -0.00212 -0.00398 -0.96093 D8 -3.10157 0.00000 0.00000 0.00211 0.00101 -3.10056 D9 1.16603 0.00000 0.00000 0.00261 0.00267 1.16870 D10 1.16600 0.00001 0.00000 0.00261 0.00267 1.16867 D11 -0.97861 0.00001 0.00000 0.00684 0.00765 -0.97096 D12 -2.99419 0.00001 0.00000 0.00735 0.00931 -2.98488 D13 -3.10156 0.00000 0.00000 0.00211 0.00101 -3.10056 D14 1.03701 0.00000 0.00000 0.00633 0.00599 1.04300 D15 -0.97858 0.00001 0.00000 0.00684 0.00765 -0.97092 D16 -3.09176 0.00003 0.00000 0.06513 0.06599 -3.02576 D17 0.74730 0.00000 0.00000 -0.05572 -0.05674 0.69057 D18 -1.13769 0.00005 0.00000 0.03832 0.03873 -1.09896 D19 -0.37351 0.00004 0.00000 0.06419 0.06500 -0.30850 D20 -2.81763 0.00001 0.00000 -0.05666 -0.05773 -2.87536 D21 1.58056 0.00006 0.00000 0.03738 0.03774 1.61830 D22 0.95717 0.00001 0.00000 -0.00163 0.00022 0.95740 D23 -1.16595 0.00001 0.00000 0.00287 0.00292 -1.16303 D24 3.10222 0.00000 0.00000 0.00234 0.00336 3.10558 D25 3.10223 0.00000 0.00000 0.00234 0.00336 3.10559 D26 0.97911 0.00000 0.00000 0.00685 0.00606 0.98517 D27 -1.03591 -0.00001 0.00000 0.00632 0.00650 -1.02941 D28 -1.16597 0.00002 0.00000 0.00287 0.00292 -1.16305 D29 2.99409 0.00002 0.00000 0.00737 0.00562 2.99971 D30 0.97907 0.00001 0.00000 0.00685 0.00606 0.98514 D31 -1.13767 0.00005 0.00000 0.03831 0.03873 -1.09895 D32 1.58061 0.00006 0.00000 0.03737 0.03774 1.61835 D33 0.74732 0.00000 0.00000 -0.05572 -0.05674 0.69058 D34 -2.81758 0.00001 0.00000 -0.05666 -0.05773 -2.87530 D35 -3.09173 0.00003 0.00000 0.06512 0.06599 -3.02574 D36 -0.37344 0.00004 0.00000 0.06418 0.06500 -0.30844 D37 1.13879 0.00004 0.00000 0.03650 0.03608 1.17487 D38 3.09569 0.00003 0.00000 0.06525 0.06406 -3.12343 D39 -0.75101 -0.00001 0.00000 -0.05940 -0.05787 -0.80889 D40 -1.57962 0.00003 0.00000 0.03731 0.03693 -1.54269 D41 0.37727 0.00002 0.00000 0.06606 0.06492 0.44219 D42 2.81375 -0.00002 0.00000 -0.05858 -0.05702 2.75673 Item Value Threshold Converged? Maximum Force 0.015016 0.000450 NO RMS Force 0.002180 0.000300 NO Maximum Displacement 0.169695 0.001800 NO RMS Displacement 0.052430 0.001200 NO Predicted change in Energy=-7.233552D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205551 -0.810469 0.237005 2 6 0 0.008344 -1.397396 -0.250749 3 6 0 1.200847 -0.990260 0.277669 4 1 0 -1.287887 -0.742385 1.310087 5 1 0 -2.119071 -1.180064 -0.201672 6 1 0 2.117361 -1.348954 -0.160162 7 1 0 1.276645 -0.800922 1.331637 8 1 0 0.007279 -1.817653 -1.240965 9 6 0 1.201306 0.989717 -0.277675 10 6 0 0.008991 1.397391 0.250746 11 6 0 -1.205177 0.811008 -0.236994 12 1 0 1.276996 0.800359 -1.331643 13 1 0 2.117979 1.347989 0.160170 14 1 0 -2.118522 1.181043 0.201678 15 1 0 -1.287582 0.742942 -1.310077 16 1 0 0.008160 1.817683 1.240946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433851 0.000000 3 C 2.413447 1.366400 0.000000 4 H 1.078387 2.132010 2.705758 0.000000 5 H 1.078683 2.139050 3.359710 1.779844 0.000000 6 H 3.389609 2.111518 1.077198 3.758361 4.240000 7 H 2.712860 2.113840 1.073519 2.565291 3.745087 8 H 2.160965 1.075706 2.101293 3.056390 2.451125 9 C 3.049348 2.668743 2.056384 3.423046 3.967194 10 C 2.519910 2.839424 2.668731 2.717119 3.372922 11 C 1.689338 2.519895 3.049328 2.193930 2.191077 12 H 3.349397 2.758248 2.408734 3.992170 4.090498 13 H 3.963671 3.486625 2.514427 4.158352 4.947178 14 H 2.191092 3.372921 3.967183 2.370253 2.395311 15 H 2.193918 2.717102 3.423040 3.011886 2.370208 16 H 3.064013 3.544275 3.199211 2.870273 3.948765 6 7 8 9 10 6 H 0.000000 7 H 1.797946 0.000000 8 H 2.416663 3.043569 0.000000 9 C 2.514428 2.408724 3.199211 0.000000 10 C 3.486614 2.758234 3.544250 1.366397 0.000000 11 C 3.963660 3.349383 3.063963 2.413452 1.433854 12 H 2.588074 3.107597 2.911080 1.073515 2.113821 13 H 2.715900 2.588049 4.054568 1.077198 2.111510 14 H 4.947173 4.090496 3.948725 3.359709 2.139048 15 H 4.158361 3.992171 2.870207 2.705793 2.132035 16 H 4.054556 2.911077 4.401767 2.101270 1.075706 11 12 13 14 15 11 C 0.000000 12 H 2.712849 0.000000 13 H 3.389609 1.797959 0.000000 14 H 1.078683 3.745068 4.239992 0.000000 15 H 1.078393 2.565311 3.758398 1.779831 0.000000 16 H 2.160992 3.043535 2.416614 2.451156 3.056426 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 1.206700 -0.810481 -0.235972 2 6 0 -0.007054 -1.397077 0.252529 3 6 0 -1.199655 -0.990900 -0.276408 4 1 0 1.289021 -0.743743 -1.309139 5 1 0 2.120308 -1.179297 0.203176 6 1 0 -2.116083 -1.349256 0.161879 7 1 0 -1.275497 -0.802923 -1.330617 8 1 0 -0.005890 -1.816072 1.243279 9 6 0 -1.200589 0.989782 0.276414 10 6 0 -0.008371 1.397069 -0.252525 11 6 0 1.205937 0.811599 0.235962 12 1 0 -1.276234 0.801749 1.330622 13 1 0 -2.117347 1.347277 -0.161888 14 1 0 2.119194 1.181294 -0.203181 15 1 0 1.288357 0.744919 1.309131 16 1 0 -0.007640 1.816100 -1.243260 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6294997 4.3313710 2.5793321 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.3088669880 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\{Frozen second optimisation}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000526 0.000000 -0.000115 Ang= 0.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724664. 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(RHF) = -231.624303661 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0008 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 -0.010881881 0.005759934 0.005660975 2 6 0.020859025 0.002075101 -0.001877618 3 6 -0.008268009 -0.048084766 0.006152188 4 1 -0.000444430 -0.005288473 0.001566265 5 1 -0.000195319 -0.006349264 0.002446276 6 1 0.000373004 0.003756712 -0.001623011 7 1 -0.000213268 0.007063088 -0.001552233 8 1 -0.001237910 -0.000479526 0.000045482 9 6 -0.008248147 0.048087100 -0.006151728 10 6 0.020858268 -0.002083093 0.001876556 11 6 -0.010886978 -0.005750688 -0.005660842 12 1 -0.000212490 -0.007065671 0.001549203 13 1 0.000371833 -0.003756546 0.001620301 14 1 -0.000192378 0.006347385 -0.002444292 15 1 -0.000437468 0.005290602 -0.001562931 16 1 -0.001243851 0.000478104 -0.000044591 ------------------------------------------------------------------- Cartesian Forces: Max 0.048087100 RMS 0.011534037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029107402 RMS 0.004760598 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.04610 0.00814 0.01415 0.02176 0.02180 Eigenvalues --- 0.02372 0.03292 0.04200 0.05665 0.05797 Eigenvalues --- 0.06247 0.06618 0.06758 0.06918 0.07330 Eigenvalues --- 0.07644 0.07853 0.08465 0.08509 0.09342 Eigenvalues --- 0.10036 0.11935 0.12852 0.14331 0.14711 Eigenvalues --- 0.16019 0.16991 0.22082 0.36211 0.36244 Eigenvalues --- 0.36253 0.36254 0.36472 0.36483 0.36502 Eigenvalues --- 0.36508 0.36518 0.36518 0.41599 0.42496 Eigenvalues --- 0.45652 0.45946 RFO step: Lambda=-6.27890304D-02 EMin=-4.60983232D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.453 Iteration 1 RMS(Cart)= 0.02084058 RMS(Int)= 0.00520975 Iteration 2 RMS(Cart)= 0.00742738 RMS(Int)= 0.00054597 Iteration 3 RMS(Cart)= 0.00001049 RMS(Int)= 0.00054593 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70958 0.01313 0.00000 0.04945 0.04959 2.75918 R2 2.03786 0.00126 0.00000 0.00457 0.00457 2.04243 R3 2.03842 0.00135 0.00000 0.00386 0.00386 2.04227 R4 3.19239 0.01386 0.00000 -0.05060 -0.05051 3.14187 R5 2.58212 -0.00960 0.00000 -0.04923 -0.04936 2.53276 R6 2.03279 0.00015 0.00000 0.00049 0.00049 2.03328 R7 2.03561 -0.00027 0.00000 -0.00149 -0.00149 2.03411 R8 2.02866 -0.00029 0.00000 -0.00277 -0.00277 2.02589 R9 3.88600 0.02911 0.00000 0.24933 0.24924 4.13524 R10 2.58212 -0.00960 0.00000 -0.04922 -0.04936 2.53276 R11 2.02865 -0.00029 0.00000 -0.00277 -0.00277 2.02588 R12 2.03561 -0.00027 0.00000 -0.00150 -0.00150 2.03411 R13 2.70959 0.01312 0.00000 0.04945 0.04959 2.75918 R14 2.03279 0.00015 0.00000 0.00049 0.00049 2.03328 R15 2.03842 0.00135 0.00000 0.00386 0.00386 2.04227 R16 2.03787 0.00125 0.00000 0.00457 0.00457 2.04243 A1 2.01416 -0.00253 0.00000 -0.02320 -0.02373 1.99043 A2 2.02459 -0.00152 0.00000 -0.01584 -0.01645 2.00814 A3 1.87262 -0.00087 0.00000 0.01283 0.01316 1.88578 A4 1.94083 -0.00151 0.00000 -0.01019 -0.01112 1.92972 A5 1.79120 0.00465 0.00000 0.03243 0.03239 1.82358 A6 1.78744 0.00356 0.00000 0.01866 0.01874 1.80618 A7 2.07754 0.00098 0.00000 0.01391 0.01384 2.09138 A8 2.06260 -0.00195 0.00000 -0.01127 -0.01134 2.05126 A9 2.06378 0.00143 0.00000 0.00521 0.00512 2.06890 A10 2.07847 0.00089 0.00000 0.01943 0.01843 2.09690 A11 2.08731 0.00173 0.00000 0.02151 0.01923 2.10654 A12 1.75448 0.00016 0.00000 -0.03065 -0.03065 1.72382 A13 1.97981 0.00087 0.00000 0.01001 0.00840 1.98821 A14 1.78305 -0.00121 0.00000 -0.01047 -0.01011 1.77294 A15 1.66625 -0.00549 0.00000 -0.05251 -0.05198 1.61427 A16 1.75447 0.00016 0.00000 -0.03065 -0.03065 1.72381 A17 1.66626 -0.00549 0.00000 -0.05252 -0.05198 1.61428 A18 1.78304 -0.00121 0.00000 -0.01047 -0.01011 1.77294 A19 2.08729 0.00173 0.00000 0.02151 0.01923 2.10653 A20 2.07846 0.00089 0.00000 0.01943 0.01843 2.09690 A21 1.97984 0.00086 0.00000 0.01000 0.00839 1.98823 A22 2.07755 0.00098 0.00000 0.01391 0.01384 2.09139 A23 2.06375 0.00143 0.00000 0.00522 0.00513 2.06888 A24 2.06264 -0.00196 0.00000 -0.01129 -0.01135 2.05129 A25 1.87263 -0.00087 0.00000 0.01283 0.01316 1.88579 A26 1.78746 0.00356 0.00000 0.01865 0.01873 1.80619 A27 1.79118 0.00465 0.00000 0.03243 0.03239 1.82357 A28 2.02458 -0.00151 0.00000 -0.01584 -0.01644 2.00814 A29 2.01419 -0.00253 0.00000 -0.02321 -0.02374 1.99045 A30 1.94080 -0.00150 0.00000 -0.01018 -0.01111 1.92969 D1 -0.80889 -0.00161 0.00000 -0.00627 -0.00606 -0.81495 D2 2.75675 -0.00311 0.00000 -0.02736 -0.02702 2.72973 D3 -3.12345 0.00518 0.00000 0.05247 0.05205 -3.07141 D4 0.44218 0.00369 0.00000 0.03138 0.03109 0.47327 D5 1.17488 0.00218 0.00000 0.02947 0.02924 1.20411 D6 -1.54267 0.00068 0.00000 0.00838 0.00827 -1.53440 D7 -0.96093 0.00095 0.00000 0.00512 0.00483 -0.95610 D8 -3.10056 0.00127 0.00000 0.00782 0.00770 -3.09287 D9 1.16870 0.00002 0.00000 0.00092 0.00078 1.16948 D10 1.16867 0.00002 0.00000 0.00093 0.00078 1.16946 D11 -0.97096 0.00034 0.00000 0.00362 0.00365 -0.96731 D12 -2.98488 -0.00092 0.00000 -0.00327 -0.00327 -2.98815 D13 -3.10056 0.00127 0.00000 0.00782 0.00770 -3.09286 D14 1.04300 0.00159 0.00000 0.01051 0.01056 1.05356 D15 -0.97092 0.00033 0.00000 0.00362 0.00364 -0.96728 D16 -3.02576 0.00274 0.00000 0.03334 0.03369 -2.99208 D17 0.69057 -0.00416 0.00000 -0.06675 -0.06741 0.62316 D18 -1.09896 0.00175 0.00000 0.00818 0.00813 -1.09083 D19 -0.30850 0.00342 0.00000 0.05045 0.05091 -0.25760 D20 -2.87536 -0.00348 0.00000 -0.04964 -0.05019 -2.92555 D21 1.61830 0.00242 0.00000 0.02529 0.02535 1.64365 D22 0.95740 -0.00010 0.00000 -0.00417 -0.00355 0.95384 D23 -1.16303 -0.00042 0.00000 -0.00514 -0.00512 -1.16815 D24 3.10558 0.00049 0.00000 0.00153 0.00174 3.10732 D25 3.10559 0.00049 0.00000 0.00153 0.00174 3.10733 D26 0.98517 0.00016 0.00000 0.00056 0.00018 0.98535 D27 -1.02941 0.00107 0.00000 0.00723 0.00704 -1.02237 D28 -1.16305 -0.00042 0.00000 -0.00513 -0.00511 -1.16816 D29 2.99971 -0.00074 0.00000 -0.00609 -0.00668 2.99304 D30 0.98514 0.00017 0.00000 0.00057 0.00019 0.98532 D31 -1.09895 0.00175 0.00000 0.00818 0.00813 -1.09082 D32 1.61835 0.00242 0.00000 0.02529 0.02534 1.64370 D33 0.69058 -0.00416 0.00000 -0.06675 -0.06741 0.62317 D34 -2.87530 -0.00348 0.00000 -0.04965 -0.05020 -2.92550 D35 -3.02574 0.00274 0.00000 0.03333 0.03368 -2.99206 D36 -0.30844 0.00342 0.00000 0.05044 0.05090 -0.25754 D37 1.17487 0.00218 0.00000 0.02947 0.02924 1.20411 D38 -3.12343 0.00518 0.00000 0.05247 0.05204 -3.07138 D39 -0.80889 -0.00161 0.00000 -0.00627 -0.00606 -0.81495 D40 -1.54269 0.00068 0.00000 0.00838 0.00827 -1.53442 D41 0.44219 0.00368 0.00000 0.03138 0.03108 0.47327 D42 2.75673 -0.00311 0.00000 -0.02736 -0.02702 2.72971 Item Value Threshold Converged? Maximum Force 0.029107 0.000450 NO RMS Force 0.004761 0.000300 NO Maximum Displacement 0.124728 0.001800 NO RMS Displacement 0.026687 0.001200 NO Predicted change in Energy=-1.534111D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.212024 -0.796665 0.236555 2 6 0 0.020457 -1.412325 -0.247001 3 6 0 1.197347 -1.056263 0.286383 4 1 0 -1.292207 -0.758892 1.313720 5 1 0 -2.120564 -1.188422 -0.198239 6 1 0 2.116960 -1.400075 -0.154929 7 1 0 1.276890 -0.821677 1.329428 8 1 0 0.011071 -1.832583 -1.237454 9 6 0 1.197835 1.055720 -0.286392 10 6 0 0.021109 1.412316 0.246999 11 6 0 -1.211656 0.797211 -0.236542 12 1 0 1.277253 0.821109 -1.329437 13 1 0 2.117602 1.399109 0.154931 14 1 0 -2.120014 1.189399 0.198248 15 1 0 -1.291886 0.759460 -1.313708 16 1 0 0.011945 1.832607 1.237439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460093 0.000000 3 C 2.423827 1.340279 0.000000 4 H 1.080806 2.141475 2.709563 0.000000 5 H 1.080725 2.153249 3.355720 1.776709 0.000000 6 H 3.405803 2.098560 1.076407 3.767024 4.243028 7 H 2.718398 2.100623 1.072054 2.569913 3.743122 8 H 2.177565 1.075966 2.081346 3.059385 2.457393 9 C 3.084189 2.734780 2.188274 3.471813 4.006959 10 C 2.529886 2.867513 2.734770 2.752605 3.398358 11 C 1.662607 2.529874 3.084171 2.198012 2.184106 12 H 3.356490 2.781984 2.478262 4.010588 4.106457 13 H 3.989297 3.530401 2.625452 4.198399 4.978162 14 H 2.184117 3.398358 4.006950 2.392776 2.410651 15 H 2.198004 2.752591 3.471804 3.034596 2.392743 16 H 3.068052 3.568364 3.264239 2.902154 3.966786 6 7 8 9 10 6 H 0.000000 7 H 1.800994 0.000000 8 H 2.407009 3.035311 0.000000 9 C 2.625453 2.478254 3.264234 0.000000 10 C 3.530393 2.781971 3.568342 1.340280 0.000000 11 C 3.989287 3.356475 3.068013 2.423832 1.460094 12 H 2.649195 3.125429 2.941727 1.072051 2.100613 13 H 2.816282 2.649175 4.101224 1.076407 2.098555 14 H 4.978158 4.106452 3.966754 3.355721 2.153247 15 H 4.198403 4.010582 2.902102 2.709587 2.141490 16 H 4.101221 2.941729 4.422524 2.081333 1.075966 11 12 13 14 15 11 C 0.000000 12 H 2.718394 0.000000 13 H 3.405803 1.801005 0.000000 14 H 1.080725 3.743112 4.243022 0.000000 15 H 1.080809 2.569927 3.767049 1.776698 0.000000 16 H 2.177583 3.035291 2.406976 2.457414 3.059408 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.799307 1.213114 -0.229235 2 6 0 1.409993 -0.019624 0.259939 3 6 0 1.058345 -1.196364 -0.276692 4 1 0 0.771444 1.293314 -1.306701 5 1 0 1.187440 2.121491 0.209137 6 1 0 1.397712 -2.116121 0.167750 7 1 0 0.833298 -1.275809 -1.321844 8 1 0 1.821156 -0.010414 1.254204 9 6 0 -1.058801 -1.195972 0.276695 10 6 0 -1.410000 -0.019096 -0.259936 11 6 0 -0.798840 1.213412 0.229228 12 1 0 -0.833795 -1.275488 1.321848 13 1 0 -1.398513 -2.115594 -0.167761 14 1 0 -1.186646 2.121933 -0.209135 15 1 0 -0.770933 1.293625 1.306696 16 1 0 -1.821189 -0.009757 -1.254189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6192385 4.1768097 2.5213136 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.8851599880 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\{Frozen second optimisation}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707334 0.002686 0.002688 -0.706869 Ang= 89.96 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724634. 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(RHF) = -231.637473351 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0008 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 -0.006906964 0.010479911 0.002476650 2 6 0.007446155 0.005536928 -0.006947379 3 6 0.000496690 -0.050885059 0.012138471 4 1 -0.000376394 -0.004043235 0.000525187 5 1 0.000753543 -0.005927668 0.002719706 6 1 0.000375990 0.003578644 -0.001834160 7 1 -0.000299581 0.009055380 -0.001795555 8 1 -0.001496495 -0.000983514 0.000178898 9 6 0.000516251 0.050884146 -0.012137175 10 6 0.007446216 -0.005538814 0.006946182 11 6 -0.006914651 -0.010473615 -0.002477269 12 1 -0.000300864 -0.009057184 0.001794068 13 1 0.000374935 -0.003578311 0.001831897 14 1 0.000756506 0.005925815 -0.002718117 15 1 -0.000371365 0.004044437 -0.000523204 16 1 -0.001499972 0.000982140 -0.000178200 ------------------------------------------------------------------- Cartesian Forces: Max 0.050885059 RMS 0.011546261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030028411 RMS 0.004146970 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.32D-02 DEPred=-1.53D-02 R= 8.58D-01 TightC=F SS= 1.41D+00 RLast= 3.51D-01 DXNew= 5.0454D-01 1.0544D+00 Trust test= 8.58D-01 RLast= 3.51D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00025 0.00801 0.01439 0.02173 0.02190 Eigenvalues --- 0.02474 0.03246 0.04226 0.05490 0.05791 Eigenvalues --- 0.06257 0.06721 0.06752 0.06883 0.07197 Eigenvalues --- 0.07903 0.07929 0.08618 0.08798 0.09176 Eigenvalues --- 0.10115 0.11992 0.14476 0.14629 0.14876 Eigenvalues --- 0.17039 0.19811 0.22070 0.36244 0.36253 Eigenvalues --- 0.36255 0.36290 0.36483 0.36501 0.36502 Eigenvalues --- 0.36518 0.36518 0.36552 0.41659 0.45650 Eigenvalues --- 0.45657 2.23691 RFO step: Lambda=-3.65070006D-02 EMin= 2.46903917D-04 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.605 Iteration 1 RMS(Cart)= 0.02584923 RMS(Int)= 0.02398664 Iteration 2 RMS(Cart)= 0.03166816 RMS(Int)= 0.00230774 Iteration 3 RMS(Cart)= 0.00244296 RMS(Int)= 0.00153876 Iteration 4 RMS(Cart)= 0.00000131 RMS(Int)= 0.00153876 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00153876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75918 0.00792 0.00000 0.07976 0.08015 2.83933 R2 2.04243 0.00041 0.00000 0.00653 0.00653 2.04895 R3 2.04227 0.00042 0.00000 0.00543 0.00543 2.04771 R4 3.14187 0.00401 0.00000 -0.06008 -0.05981 3.08206 R5 2.53276 0.00000 0.00000 -0.06786 -0.06820 2.46456 R6 2.03328 0.00023 0.00000 0.00120 0.00120 2.03448 R7 2.03411 -0.00007 0.00000 -0.00222 -0.00222 2.03190 R8 2.02589 0.00021 0.00000 -0.00341 -0.00341 2.02248 R9 4.13524 0.03003 0.00000 0.43100 0.43070 4.56594 R10 2.53276 0.00000 0.00000 -0.06785 -0.06819 2.46457 R11 2.02588 0.00021 0.00000 -0.00340 -0.00340 2.02248 R12 2.03411 -0.00007 0.00000 -0.00222 -0.00222 2.03190 R13 2.75918 0.00792 0.00000 0.07975 0.08014 2.83932 R14 2.03328 0.00023 0.00000 0.00120 0.00120 2.03448 R15 2.04227 0.00042 0.00000 0.00543 0.00543 2.04771 R16 2.04243 0.00041 0.00000 0.00652 0.00652 2.04895 A1 1.99043 -0.00206 0.00000 -0.03638 -0.03756 1.95287 A2 2.00814 -0.00263 0.00000 -0.03044 -0.03195 1.97619 A3 1.88578 0.00119 0.00000 0.02011 0.02098 1.90677 A4 1.92972 -0.00128 0.00000 -0.01769 -0.02010 1.90962 A5 1.82358 0.00291 0.00000 0.04835 0.04814 1.87172 A6 1.80618 0.00315 0.00000 0.03410 0.03428 1.84046 A7 2.09138 0.00099 0.00000 0.02431 0.02390 2.11528 A8 2.05126 -0.00177 0.00000 -0.02123 -0.02152 2.02974 A9 2.06890 0.00154 0.00000 0.01265 0.01238 2.08128 A10 2.09690 0.00144 0.00000 0.02881 0.02602 2.12292 A11 2.10654 0.00141 0.00000 0.02901 0.02195 2.12849 A12 1.72382 -0.00233 0.00000 -0.05331 -0.05327 1.67056 A13 1.98821 0.00074 0.00000 0.01296 0.00877 1.99698 A14 1.77294 -0.00034 0.00000 -0.01212 -0.01117 1.76177 A15 1.61427 -0.00538 0.00000 -0.09231 -0.09087 1.52339 A16 1.72381 -0.00232 0.00000 -0.05331 -0.05326 1.67055 A17 1.61428 -0.00538 0.00000 -0.09232 -0.09088 1.52340 A18 1.77294 -0.00034 0.00000 -0.01212 -0.01117 1.76177 A19 2.10653 0.00141 0.00000 0.02902 0.02196 2.12848 A20 2.09690 0.00144 0.00000 0.02881 0.02602 2.12291 A21 1.98823 0.00074 0.00000 0.01295 0.00876 1.99699 A22 2.09139 0.00099 0.00000 0.02431 0.02390 2.11529 A23 2.06888 0.00155 0.00000 0.01267 0.01240 2.08128 A24 2.05129 -0.00178 0.00000 -0.02125 -0.02155 2.02974 A25 1.88579 0.00119 0.00000 0.02011 0.02098 1.90677 A26 1.80619 0.00315 0.00000 0.03409 0.03427 1.84046 A27 1.82357 0.00291 0.00000 0.04836 0.04815 1.87172 A28 2.00814 -0.00263 0.00000 -0.03043 -0.03194 1.97620 A29 1.99045 -0.00206 0.00000 -0.03639 -0.03758 1.95287 A30 1.92969 -0.00128 0.00000 -0.01768 -0.02009 1.90961 D1 -0.81495 -0.00085 0.00000 0.00002 0.00050 -0.81445 D2 2.72973 -0.00323 0.00000 -0.04481 -0.04385 2.68588 D3 -3.07141 0.00554 0.00000 0.09033 0.08906 -2.98234 D4 0.47327 0.00316 0.00000 0.04550 0.04471 0.51798 D5 1.20411 0.00234 0.00000 0.05200 0.05138 1.25549 D6 -1.53440 -0.00004 0.00000 0.00717 0.00703 -1.52737 D7 -0.95610 -0.00015 0.00000 0.00397 0.00333 -0.95277 D8 -3.09287 0.00062 0.00000 0.01107 0.01078 -3.08209 D9 1.16948 -0.00038 0.00000 -0.00205 -0.00239 1.16708 D10 1.16946 -0.00037 0.00000 -0.00203 -0.00238 1.16708 D11 -0.96731 0.00040 0.00000 0.00507 0.00507 -0.96223 D12 -2.98815 -0.00060 0.00000 -0.00805 -0.00810 -2.99625 D13 -3.09286 0.00062 0.00000 0.01107 0.01078 -3.08208 D14 1.05356 0.00139 0.00000 0.01817 0.01823 1.07180 D15 -0.96728 0.00040 0.00000 0.00505 0.00506 -0.96222 D16 -2.99208 0.00247 0.00000 0.04924 0.04979 -2.94229 D17 0.62316 -0.00647 0.00000 -0.12636 -0.12779 0.49536 D18 -1.09083 0.00102 0.00000 0.00944 0.00909 -1.08174 D19 -0.25760 0.00412 0.00000 0.08683 0.08783 -0.16977 D20 -2.92555 -0.00482 0.00000 -0.08877 -0.08975 -3.01530 D21 1.64365 0.00267 0.00000 0.04703 0.04713 1.69078 D22 0.95384 -0.00066 0.00000 -0.00739 -0.00532 0.94852 D23 -1.16815 -0.00065 0.00000 -0.01009 -0.01005 -1.17819 D24 3.10732 -0.00004 0.00000 0.00106 0.00182 3.10914 D25 3.10733 -0.00004 0.00000 0.00105 0.00182 3.10915 D26 0.98535 -0.00003 0.00000 -0.00165 -0.00290 0.98244 D27 -1.02237 0.00058 0.00000 0.00950 0.00897 -1.01340 D28 -1.16816 -0.00064 0.00000 -0.01008 -0.01004 -1.17820 D29 2.99304 -0.00063 0.00000 -0.01279 -0.01476 2.97828 D30 0.98532 -0.00002 0.00000 -0.00164 -0.00289 0.98243 D31 -1.09082 0.00102 0.00000 0.00943 0.00908 -1.08173 D32 1.64370 0.00267 0.00000 0.04701 0.04711 1.69081 D33 0.62317 -0.00647 0.00000 -0.12637 -0.12780 0.49537 D34 -2.92550 -0.00482 0.00000 -0.08879 -0.08977 -3.01528 D35 -2.99206 0.00247 0.00000 0.04923 0.04978 -2.94228 D36 -0.25754 0.00411 0.00000 0.08681 0.08781 -0.16974 D37 1.20411 0.00234 0.00000 0.05200 0.05138 1.25549 D38 -3.07138 0.00554 0.00000 0.09032 0.08905 -2.98233 D39 -0.81495 -0.00085 0.00000 0.00002 0.00050 -0.81445 D40 -1.53442 -0.00004 0.00000 0.00717 0.00703 -1.52739 D41 0.47327 0.00316 0.00000 0.04549 0.04470 0.51798 D42 2.72971 -0.00323 0.00000 -0.04481 -0.04385 2.68586 Item Value Threshold Converged? Maximum Force 0.030028 0.000450 NO RMS Force 0.004147 0.000300 NO Maximum Displacement 0.216262 0.001800 NO RMS Displacement 0.047805 0.001200 NO Predicted change in Energy=-2.188415D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.221859 -0.780202 0.236343 2 6 0 0.038550 -1.443106 -0.242671 3 6 0 1.193094 -1.170704 0.299302 4 1 0 -1.297043 -0.788451 1.317961 5 1 0 -2.119978 -1.210843 -0.190411 6 1 0 2.116059 -1.495577 -0.146480 7 1 0 1.280368 -0.857614 1.319004 8 1 0 0.008666 -1.865747 -1.232390 9 6 0 1.193632 1.170161 -0.299314 10 6 0 0.039213 1.443088 0.242670 11 6 0 -1.221501 0.780759 -0.236327 12 1 0 1.280753 0.857035 -1.319020 13 1 0 2.116745 1.494610 0.146471 14 1 0 -2.119421 1.211817 0.190426 15 1 0 -1.296693 0.789040 -1.317943 16 1 0 0.009530 1.865763 1.232382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502507 0.000000 3 C 2.447132 1.304189 0.000000 4 H 1.084259 2.155911 2.717456 0.000000 5 H 1.083599 2.171617 3.349309 1.769413 0.000000 6 H 3.435115 2.080397 1.075235 3.780725 4.245823 7 H 2.727506 2.079361 1.070250 2.578339 3.737038 8 H 2.202221 1.076598 2.057191 3.061002 2.458809 9 C 3.150467 2.857724 2.416193 3.557415 4.081795 10 C 2.556045 2.926717 2.857719 2.814534 3.448626 11 C 1.630955 2.556040 3.150456 2.209963 2.185371 12 H 3.370871 2.827056 2.595838 4.038109 4.137010 13 H 4.040932 3.619462 2.824958 4.270680 5.038134 14 H 2.185375 3.448626 4.081790 2.438998 2.452411 15 H 2.209961 2.814527 3.557403 3.071884 2.438988 16 H 3.083755 3.622877 3.389925 2.959613 4.003080 6 7 8 9 10 6 H 0.000000 7 H 1.803614 0.000000 8 H 2.399444 3.023768 0.000000 9 C 2.824958 2.595833 3.389913 0.000000 10 C 3.619459 2.827047 3.622862 1.304193 0.000000 11 C 4.040926 3.370855 3.083738 2.447135 1.502504 12 H 2.758146 3.146299 3.006535 1.070251 2.079364 13 H 3.004504 2.758138 4.199673 1.075234 2.080396 14 H 5.038132 4.137003 4.003068 3.349313 2.171616 15 H 4.270677 4.038094 2.959590 2.717458 2.155908 16 H 4.199683 3.006546 4.472054 2.057196 1.076598 11 12 13 14 15 11 C 0.000000 12 H 2.727512 0.000000 13 H 3.435114 1.803620 0.000000 14 H 1.083600 3.737042 4.245822 0.000000 15 H 1.084259 2.578343 3.780727 1.769406 0.000000 16 H 2.202221 3.023771 2.399441 2.458810 3.060998 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785043 1.223966 -0.220800 2 6 0 1.437997 -0.036611 0.271263 3 6 0 1.176118 -1.191084 -0.276021 4 1 0 0.814775 1.299153 -1.302040 5 1 0 1.207353 2.121975 0.214426 6 1 0 1.491851 -2.114132 0.176111 7 1 0 0.883305 -1.278275 -1.301737 8 1 0 1.840920 -0.006836 1.269175 9 6 0 -1.176166 -1.191044 0.276021 10 6 0 -1.437997 -0.036554 -0.271262 11 6 0 -0.784991 1.223993 0.220798 12 1 0 -0.883361 -1.278248 1.301739 13 1 0 -1.491934 -2.114074 -0.176125 14 1 0 -1.207272 2.122022 -0.214416 15 1 0 -0.814718 1.299181 1.302038 16 1 0 -1.840939 -0.006761 -1.269166 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6028190 3.8940323 2.4109840 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2563062524 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\{Frozen second optimisation}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000001 0.005490 -0.000085 Ang= -0.63 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724509. 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(RHF) = -231.655542350 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0009 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 0.002885276 0.006987483 -0.001254366 2 6 -0.027664852 0.010151199 -0.019353602 3 6 0.024746997 -0.037329757 0.023161469 4 1 -0.000233245 -0.000527784 -0.001161135 5 1 0.001672005 -0.003493404 0.002336944 6 1 0.000171326 0.000904474 -0.001306222 7 1 -0.000129105 0.008954279 -0.001288313 8 1 -0.001451680 -0.001690037 0.000639278 9 6 0.024757364 0.037318744 -0.023158818 10 6 -0.027663405 -0.010137657 0.019351695 11 6 0.002879304 -0.006988029 0.001253142 12 1 -0.000132635 -0.008954546 0.001289606 13 1 0.000171528 -0.000903926 0.001305073 14 1 0.001674184 0.003492230 -0.002336160 15 1 -0.000232434 0.000527498 0.001160458 16 1 -0.001450628 0.001689233 -0.000639049 ------------------------------------------------------------------- Cartesian Forces: Max 0.037329757 RMS 0.012837979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027098450 RMS 0.005388041 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.81D-02 DEPred=-2.19D-02 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 5.97D-01 DXNew= 8.4853D-01 1.7908D+00 Trust test= 8.26D-01 RLast= 5.97D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00763 0.01250 0.01710 0.02158 0.02257 Eigenvalues --- 0.03157 0.03158 0.04242 0.05203 0.05534 Eigenvalues --- 0.05803 0.06115 0.06823 0.06835 0.06938 Eigenvalues --- 0.07437 0.07997 0.08152 0.08762 0.09051 Eigenvalues --- 0.10195 0.12144 0.12423 0.14534 0.14756 Eigenvalues --- 0.15655 0.17098 0.22040 0.36244 0.36250 Eigenvalues --- 0.36253 0.36281 0.36448 0.36483 0.36502 Eigenvalues --- 0.36518 0.36518 0.36568 0.41156 0.41778 Eigenvalues --- 0.45648 2.42619 RFO step: Lambda=-1.11735577D-02 EMin= 7.63334587D-03 Quartic linear search produced a step of 0.65924. Iteration 1 RMS(Cart)= 0.05592664 RMS(Int)= 0.03279521 Iteration 2 RMS(Cart)= 0.03324149 RMS(Int)= 0.00970139 Iteration 3 RMS(Cart)= 0.01319693 RMS(Int)= 0.00265123 Iteration 4 RMS(Cart)= 0.00003251 RMS(Int)= 0.00265116 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00265116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83933 -0.00388 0.05284 -0.00257 0.05045 2.88978 R2 2.04895 -0.00114 0.00430 -0.00403 0.00027 2.04923 R3 2.04771 -0.00092 0.00358 -0.00152 0.00206 2.04977 R4 3.08206 -0.00706 -0.03943 0.29996 0.26095 3.34301 R5 2.46456 0.02710 -0.04496 0.09114 0.04612 2.51068 R6 2.03448 0.00012 0.00079 0.00170 0.00249 2.03697 R7 2.03190 0.00042 -0.00146 0.00091 -0.00055 2.03135 R8 2.02248 0.00138 -0.00225 0.00692 0.00467 2.02715 R9 4.56594 0.02295 0.28394 0.22336 0.50687 5.07281 R10 2.46457 0.02709 -0.04496 0.09114 0.04612 2.51069 R11 2.02248 0.00138 -0.00224 0.00693 0.00469 2.02717 R12 2.03190 0.00042 -0.00146 0.00091 -0.00055 2.03135 R13 2.83932 -0.00388 0.05283 -0.00258 0.05043 2.88975 R14 2.03448 0.00012 0.00079 0.00170 0.00249 2.03697 R15 2.04771 -0.00092 0.00358 -0.00152 0.00206 2.04977 R16 2.04895 -0.00114 0.00430 -0.00404 0.00025 2.04921 A1 1.95287 -0.00001 -0.02476 0.02160 -0.00475 1.94812 A2 1.97619 -0.00399 -0.02106 -0.01164 -0.03322 1.94298 A3 1.90677 0.00373 0.01383 -0.03096 -0.01561 1.89116 A4 1.90962 -0.00041 -0.01325 0.00173 -0.01414 1.89547 A5 1.87172 -0.00116 0.03173 -0.01980 0.01166 1.88338 A6 1.84046 0.00212 0.02260 0.03890 0.06088 1.90134 A7 2.11528 0.00050 0.01576 0.02333 0.03542 2.15070 A8 2.02974 -0.00050 -0.01419 -0.02052 -0.03651 1.99322 A9 2.08128 0.00109 0.00816 0.02285 0.03023 2.11151 A10 2.12292 0.00192 0.01715 0.01537 0.02851 2.15143 A11 2.12849 -0.00047 0.01447 -0.01044 -0.00931 2.11918 A12 1.67056 -0.00569 -0.03512 -0.02283 -0.05657 1.61399 A13 1.99698 0.00049 0.00578 0.01037 0.01057 2.00755 A14 1.76177 0.00134 -0.00736 0.01632 0.01000 1.77177 A15 1.52339 -0.00246 -0.05991 -0.04969 -0.10958 1.41381 A16 1.67055 -0.00569 -0.03511 -0.02282 -0.05655 1.61400 A17 1.52340 -0.00246 -0.05991 -0.04970 -0.10960 1.41380 A18 1.76177 0.00134 -0.00736 0.01632 0.01000 1.77177 A19 2.12848 -0.00047 0.01448 -0.01041 -0.00928 2.11921 A20 2.12291 0.00192 0.01715 0.01538 0.02852 2.15143 A21 1.99699 0.00049 0.00578 0.01034 0.01053 2.00752 A22 2.11529 0.00050 0.01575 0.02333 0.03542 2.15070 A23 2.08128 0.00108 0.00817 0.02289 0.03029 2.11156 A24 2.02974 -0.00050 -0.01420 -0.02057 -0.03657 1.99317 A25 1.90677 0.00373 0.01383 -0.03097 -0.01562 1.89115 A26 1.84046 0.00212 0.02259 0.03889 0.06086 1.90132 A27 1.87172 -0.00116 0.03174 -0.01979 0.01168 1.88340 A28 1.97620 -0.00399 -0.02106 -0.01163 -0.03320 1.94300 A29 1.95287 -0.00001 -0.02477 0.02157 -0.00479 1.94808 A30 1.90961 -0.00040 -0.01324 0.00176 -0.01411 1.89550 D1 -0.81445 0.00063 0.00033 0.06937 0.06963 -0.74482 D2 2.68588 -0.00285 -0.02891 -0.01277 -0.03978 2.64610 D3 -2.98234 0.00428 0.05871 0.05899 0.11628 -2.86606 D4 0.51798 0.00080 0.02948 -0.02314 0.00687 0.52486 D5 1.25549 0.00160 0.03387 0.03804 0.07115 1.32664 D6 -1.52737 -0.00188 0.00463 -0.04410 -0.03826 -1.56562 D7 -0.95277 -0.00271 0.00220 -0.00928 -0.00656 -0.95933 D8 -3.08209 -0.00123 0.00711 -0.00130 0.00637 -3.07572 D9 1.16708 -0.00126 -0.00158 -0.01299 -0.01444 1.15264 D10 1.16708 -0.00126 -0.00157 -0.01296 -0.01440 1.15268 D11 -0.96223 0.00022 0.00335 -0.00499 -0.00147 -0.96371 D12 -2.99625 0.00019 -0.00534 -0.01668 -0.02229 -3.01854 D13 -3.08208 -0.00123 0.00711 -0.00130 0.00637 -3.07571 D14 1.07180 0.00024 0.01202 0.00667 0.01930 1.09109 D15 -0.96222 0.00022 0.00334 -0.00502 -0.00152 -0.96374 D16 -2.94229 -0.00009 0.03282 -0.05502 -0.02288 -2.96517 D17 0.49536 -0.00826 -0.08425 -0.12033 -0.20594 0.28942 D18 -1.08174 -0.00175 0.00599 -0.04621 -0.04201 -1.12375 D19 -0.16977 0.00317 0.05790 0.02084 0.08057 -0.08920 D20 -3.01530 -0.00500 -0.05917 -0.04447 -0.10249 -3.11779 D21 1.69078 0.00151 0.03107 0.02965 0.06144 1.75222 D22 0.94852 -0.00182 -0.00351 -0.01696 -0.01615 0.93236 D23 -1.17819 -0.00109 -0.00662 -0.00196 -0.00882 -1.18701 D24 3.10914 -0.00118 0.00120 -0.00360 -0.00051 3.10863 D25 3.10915 -0.00118 0.00120 -0.00360 -0.00052 3.10863 D26 0.98244 -0.00045 -0.00191 0.01140 0.00681 0.98926 D27 -1.01340 -0.00053 0.00591 0.00976 0.01512 -0.99828 D28 -1.17820 -0.00109 -0.00662 -0.00193 -0.00878 -1.18698 D29 2.97828 -0.00036 -0.00973 0.01307 -0.00145 2.97683 D30 0.98243 -0.00045 -0.00190 0.01143 0.00686 0.98929 D31 -1.08173 -0.00175 0.00599 -0.04622 -0.04202 -1.12376 D32 1.69081 0.00151 0.03106 0.02962 0.06141 1.75221 D33 0.49537 -0.00826 -0.08425 -0.12035 -0.20597 0.28940 D34 -3.01528 -0.00500 -0.05918 -0.04451 -0.10254 -3.11781 D35 -2.94228 -0.00009 0.03282 -0.05504 -0.02291 -2.96518 D36 -0.16974 0.00317 0.05789 0.02080 0.08052 -0.08922 D37 1.25549 0.00160 0.03387 0.03803 0.07115 1.32664 D38 -2.98233 0.00428 0.05871 0.05898 0.11625 -2.86608 D39 -0.81445 0.00063 0.00033 0.06937 0.06963 -0.74482 D40 -1.52739 -0.00188 0.00463 -0.04410 -0.03825 -1.56564 D41 0.51798 0.00080 0.02947 -0.02316 0.00685 0.52483 D42 2.68586 -0.00285 -0.02891 -0.01277 -0.03977 2.64609 Item Value Threshold Converged? Maximum Force 0.027098 0.000450 NO RMS Force 0.005388 0.000300 NO Maximum Displacement 0.257851 0.001800 NO RMS Displacement 0.081948 0.001200 NO Predicted change in Energy=-1.568378D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.248491 -0.847563 0.252034 2 6 0 0.038967 -1.500300 -0.252801 3 6 0 1.224731 -1.305279 0.313851 4 1 0 -1.311956 -0.873748 1.334262 5 1 0 -2.125653 -1.336496 -0.157951 6 1 0 2.149450 -1.632026 -0.126188 7 1 0 1.312001 -0.895317 1.301295 8 1 0 -0.041325 -1.932927 -1.236819 9 6 0 1.225319 1.304713 -0.313871 10 6 0 0.039648 1.500284 0.252799 11 6 0 -1.248108 0.848152 -0.252014 12 1 0 1.312421 0.894697 -1.301318 13 1 0 2.150192 1.631041 0.126152 14 1 0 -2.125048 1.337470 0.157986 15 1 0 -1.311539 0.874389 -1.334233 16 1 0 -0.040491 1.932939 1.236817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529206 0.000000 3 C 2.515980 1.328595 0.000000 4 H 1.084404 2.176311 2.768075 0.000000 5 H 1.084691 2.172880 3.383585 1.761516 0.000000 6 H 3.507768 2.118377 1.074943 3.832653 4.285423 7 H 2.767553 2.098056 1.072721 2.624253 3.760519 8 H 2.202714 1.077917 2.097956 3.057258 2.421593 9 C 3.327503 3.046188 2.684417 3.728244 4.269579 10 C 2.678000 3.042883 3.046200 2.938099 3.592292 11 C 1.769043 2.678019 3.327522 2.342070 2.356187 12 H 3.465060 2.908107 2.730633 4.118378 4.255098 13 H 4.208369 3.795547 3.084426 4.440717 5.212469 14 H 2.356176 3.592303 4.269594 2.633292 2.692565 15 H 2.342079 2.938113 3.728244 3.190117 2.633330 16 H 3.187515 3.743315 3.597042 3.082793 4.120981 6 7 8 9 10 6 H 0.000000 7 H 1.811566 0.000000 8 H 2.474578 3.057802 0.000000 9 C 3.084426 2.730642 3.597018 0.000000 10 C 3.795558 2.908114 3.743322 1.328600 0.000000 11 C 4.208386 3.465056 3.187564 2.515972 1.529192 12 H 2.909618 3.158757 3.135641 1.072731 2.098086 13 H 3.272810 2.909641 4.400262 1.074942 2.118379 14 H 5.212484 4.255091 4.121029 3.383590 2.172880 15 H 4.440713 4.118353 3.082849 2.768026 2.176263 16 H 4.400296 3.135670 4.589532 2.097994 1.077917 11 12 13 14 15 11 C 0.000000 12 H 2.767582 0.000000 13 H 3.507758 1.811555 0.000000 14 H 1.084692 3.760560 4.285425 0.000000 15 H 1.084393 2.624245 3.832601 1.761521 0.000000 16 H 2.202662 3.057850 2.474634 2.421536 3.057186 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.855304 1.251818 -0.225269 2 6 0 1.491616 -0.035774 0.299790 3 6 0 1.314255 -1.221493 -0.272730 4 1 0 0.915474 1.315292 -1.306140 5 1 0 1.331291 2.128878 0.199885 6 1 0 1.626843 -2.146281 0.177335 7 1 0 0.935487 -1.308670 -1.272563 8 1 0 1.893144 0.044420 1.296910 9 6 0 -1.314162 -1.221581 0.272720 10 6 0 -1.491611 -0.035865 -0.299789 11 6 0 -0.855403 1.251757 0.225280 12 1 0 -0.935374 -1.308776 1.272554 13 1 0 -1.626691 -2.146384 -0.177352 14 1 0 -1.331434 2.128798 -0.199868 15 1 0 -0.915600 1.315180 1.306142 16 1 0 -1.893136 0.044373 -1.296907 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4254956 3.4288602 2.1895029 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7360117689 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.16D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\{Frozen second optimisation}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.000003 0.007492 -0.000027 Ang= -0.86 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724077. 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(RHF) = -231.660036319 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0034 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 0.015827079 0.031046978 -0.011709374 2 6 -0.006606772 0.018940711 -0.000300732 3 6 -0.011533596 -0.019473483 0.004507141 4 1 0.000989068 0.004864743 -0.002129065 5 1 0.001000354 0.005455030 -0.001237154 6 1 -0.002485409 -0.002168281 -0.001935485 7 1 -0.000519466 0.002942602 -0.002079719 8 1 0.003337404 -0.001747368 0.002179861 9 6 -0.011525269 0.019479177 -0.004505822 10 6 -0.006614185 -0.018937269 0.000301108 11 6 0.015812474 -0.031059749 0.011708566 12 1 -0.000526391 -0.002939011 0.002086010 13 1 -0.002483787 0.002169928 0.001937536 14 1 0.000999274 -0.005454088 0.001235674 15 1 0.000981080 -0.004867876 0.002121241 16 1 0.003348142 0.001747954 -0.002179788 ------------------------------------------------------------------- Cartesian Forces: Max 0.031059749 RMS 0.009989644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050289376 RMS 0.007093640 Search for a local minimum. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.49D-03 DEPred=-1.57D-02 R= 2.87D-01 Trust test= 2.87D-01 RLast= 7.56D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00734 0.01563 0.01859 0.02127 0.02175 Eigenvalues --- 0.02914 0.03091 0.04278 0.05005 0.05419 Eigenvalues --- 0.05971 0.06000 0.06738 0.06862 0.07074 Eigenvalues --- 0.08134 0.08225 0.08457 0.08559 0.09090 Eigenvalues --- 0.11261 0.12165 0.13903 0.15304 0.15603 Eigenvalues --- 0.17022 0.20103 0.21985 0.36244 0.36253 Eigenvalues --- 0.36258 0.36328 0.36483 0.36494 0.36502 Eigenvalues --- 0.36518 0.36526 0.36637 0.41995 0.45648 Eigenvalues --- 0.49101 2.27545 RFO step: Lambda=-1.15795692D-02 EMin= 7.34382297D-03 Quartic linear search produced a step of -0.36591. Iteration 1 RMS(Cart)= 0.04234831 RMS(Int)= 0.00571204 Iteration 2 RMS(Cart)= 0.00750825 RMS(Int)= 0.00072124 Iteration 3 RMS(Cart)= 0.00001592 RMS(Int)= 0.00072115 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88978 -0.01884 -0.01846 0.06736 0.04894 2.93872 R2 2.04923 -0.00230 -0.00010 0.00564 0.00554 2.05477 R3 2.04977 -0.00280 -0.00076 0.00502 0.00426 2.05403 R4 3.34301 -0.05029 -0.09548 -0.15809 -0.25321 3.08980 R5 2.51068 -0.01428 -0.01688 -0.06708 -0.08386 2.42683 R6 2.03697 -0.00154 -0.00091 -0.00236 -0.00327 2.03369 R7 2.03135 -0.00069 0.00020 -0.00296 -0.00276 2.02859 R8 2.02715 -0.00083 -0.00171 -0.00457 -0.00628 2.02087 R9 5.07281 0.00857 -0.18547 0.38336 0.19755 5.27036 R10 2.51069 -0.01429 -0.01688 -0.06707 -0.08385 2.42684 R11 2.02717 -0.00084 -0.00171 -0.00457 -0.00628 2.02089 R12 2.03135 -0.00069 0.00020 -0.00296 -0.00276 2.02859 R13 2.88975 -0.01883 -0.01845 0.06736 0.04894 2.93869 R14 2.03697 -0.00154 -0.00091 -0.00236 -0.00327 2.03369 R15 2.04977 -0.00280 -0.00076 0.00502 0.00426 2.05403 R16 2.04921 -0.00229 -0.00009 0.00564 0.00555 2.05475 A1 1.94812 0.00021 0.00174 -0.03308 -0.03276 1.91536 A2 1.94298 -0.00026 0.01215 -0.02910 -0.01737 1.92560 A3 1.89116 0.00700 0.00571 0.03299 0.03863 1.92979 A4 1.89547 0.00293 0.00518 -0.02212 -0.01691 1.87856 A5 1.88338 -0.00343 -0.00427 0.05026 0.04624 1.92961 A6 1.90134 -0.00681 -0.02227 0.00458 -0.01727 1.88407 A7 2.15070 -0.00133 -0.01296 0.00218 -0.00891 2.14180 A8 1.99322 0.00404 0.01336 0.00253 0.01602 2.00925 A9 2.11151 -0.00231 -0.01106 0.00157 -0.00956 2.10195 A10 2.15143 -0.00179 -0.01043 0.00093 -0.00897 2.14246 A11 2.11918 0.00056 0.00341 0.00360 0.00977 2.12895 A12 1.61399 -0.00733 0.02070 -0.04706 -0.02692 1.58706 A13 2.00755 0.00156 -0.00387 0.00487 0.00207 2.00962 A14 1.77177 0.00595 -0.00366 0.02036 0.01679 1.78856 A15 1.41381 -0.00084 0.04010 -0.05886 -0.01823 1.39558 A16 1.61400 -0.00733 0.02069 -0.04705 -0.02693 1.58707 A17 1.41380 -0.00084 0.04010 -0.05887 -0.01823 1.39557 A18 1.77177 0.00595 -0.00366 0.02036 0.01679 1.78856 A19 2.11921 0.00055 0.00339 0.00361 0.00977 2.12897 A20 2.15143 -0.00179 -0.01043 0.00093 -0.00897 2.14246 A21 2.00752 0.00156 -0.00385 0.00487 0.00207 2.00960 A22 2.15070 -0.00133 -0.01296 0.00218 -0.00891 2.14180 A23 2.11156 -0.00232 -0.01108 0.00157 -0.00958 2.10199 A24 1.99317 0.00405 0.01338 0.00252 0.01604 2.00921 A25 1.89115 0.00700 0.00572 0.03298 0.03863 1.92978 A26 1.90132 -0.00681 -0.02227 0.00457 -0.01727 1.88405 A27 1.88340 -0.00344 -0.00427 0.05026 0.04624 1.92963 A28 1.94300 -0.00026 0.01215 -0.02909 -0.01738 1.92562 A29 1.94808 0.00022 0.00175 -0.03309 -0.03275 1.91533 A30 1.89550 0.00293 0.00516 -0.02211 -0.01692 1.87858 D1 -0.74482 0.00338 -0.02548 -0.00984 -0.03453 -0.77935 D2 2.64610 0.00185 0.01456 -0.03774 -0.02287 2.62323 D3 -2.86606 -0.00036 -0.04255 0.06227 0.01961 -2.84645 D4 0.52486 -0.00188 -0.00251 0.03437 0.03127 0.55613 D5 1.32664 0.00372 -0.02604 0.05315 0.02715 1.35379 D6 -1.56562 0.00219 0.01400 0.02525 0.03881 -1.52681 D7 -0.95933 -0.00210 0.00240 -0.03327 -0.03232 -0.99165 D8 -3.07572 -0.00195 -0.00233 -0.02056 -0.02379 -3.09950 D9 1.15264 0.00020 0.00528 -0.02477 -0.01955 1.13309 D10 1.15268 0.00019 0.00527 -0.02477 -0.01956 1.13311 D11 -0.96371 0.00035 0.00054 -0.01206 -0.01103 -0.97474 D12 -3.01854 0.00249 0.00815 -0.01627 -0.00680 -3.02534 D13 -3.07571 -0.00195 -0.00233 -0.02057 -0.02379 -3.09950 D14 1.09109 -0.00180 -0.00706 -0.00786 -0.01526 1.07583 D15 -0.96374 0.00035 0.00055 -0.01207 -0.01103 -0.97476 D16 -2.96517 -0.00011 0.00837 0.03280 0.04160 -2.92357 D17 0.28942 -0.00385 0.07536 -0.07283 0.00265 0.29207 D18 -1.12375 0.00165 0.01537 0.02519 0.04167 -1.08208 D19 -0.08920 0.00240 -0.02948 0.06266 0.03284 -0.05636 D20 -3.11779 -0.00135 0.03750 -0.04296 -0.00611 -3.12391 D21 1.75222 0.00416 -0.02248 0.05505 0.03290 1.78512 D22 0.93236 0.00331 0.00591 -0.00035 0.00539 0.93775 D23 -1.18701 0.00154 0.00323 -0.01420 -0.01062 -1.19763 D24 3.10863 0.00057 0.00019 -0.00851 -0.00836 3.10027 D25 3.10863 0.00057 0.00019 -0.00851 -0.00836 3.10027 D26 0.98926 -0.00120 -0.00249 -0.02236 -0.02437 0.96489 D27 -0.99828 -0.00217 -0.00553 -0.01667 -0.02211 -1.02039 D28 -1.18698 0.00154 0.00321 -0.01419 -0.01062 -1.19760 D29 2.97683 -0.00022 0.00053 -0.02805 -0.02663 2.95020 D30 0.98929 -0.00120 -0.00251 -0.02235 -0.02437 0.96492 D31 -1.12376 0.00165 0.01538 0.02519 0.04167 -1.08209 D32 1.75221 0.00416 -0.02247 0.05505 0.03290 1.78511 D33 0.28940 -0.00385 0.07536 -0.07284 0.00265 0.29205 D34 -3.11781 -0.00135 0.03752 -0.04298 -0.00612 -3.12393 D35 -2.96518 -0.00011 0.00838 0.03280 0.04161 -2.92357 D36 -0.08922 0.00240 -0.02946 0.06265 0.03284 -0.05637 D37 1.32664 0.00372 -0.02603 0.05315 0.02715 1.35379 D38 -2.86608 -0.00036 -0.04254 0.06226 0.01961 -2.84647 D39 -0.74482 0.00338 -0.02548 -0.00984 -0.03454 -0.77935 D40 -1.56564 0.00219 0.01400 0.02525 0.03882 -1.52682 D41 0.52483 -0.00188 -0.00251 0.03436 0.03127 0.55610 D42 2.64609 0.00185 0.01455 -0.03773 -0.02287 2.62322 Item Value Threshold Converged? Maximum Force 0.050289 0.000450 NO RMS Force 0.007094 0.000300 NO Maximum Displacement 0.147947 0.001800 NO RMS Displacement 0.046421 0.001200 NO Predicted change in Energy=-9.583066D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.229421 -0.779024 0.247028 2 6 0 0.051044 -1.509434 -0.248206 3 6 0 1.196553 -1.359265 0.312580 4 1 0 -1.288587 -0.835898 1.331263 5 1 0 -2.117547 -1.258213 -0.156781 6 1 0 2.111121 -1.700232 -0.134265 7 1 0 1.297257 -0.942648 1.292328 8 1 0 -0.022701 -1.946560 -1.228846 9 6 0 1.197167 1.358715 -0.312599 10 6 0 0.051728 1.509413 0.248204 11 6 0 -1.229069 0.779603 -0.247013 12 1 0 1.297697 0.942035 -1.292345 13 1 0 2.111896 1.699266 0.134234 14 1 0 -2.116978 1.259179 0.156815 15 1 0 -1.288196 0.836525 -1.331239 16 1 0 -0.021848 1.946567 1.228845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555103 0.000000 3 C 2.495261 1.284221 0.000000 4 H 1.087336 2.177839 2.736338 0.000000 5 H 1.086946 2.185008 3.348697 1.754935 0.000000 6 H 3.486149 2.072029 1.073483 3.801692 4.251767 7 H 2.739256 2.060955 1.069400 2.588339 3.722953 8 H 2.235513 1.076184 2.051217 3.064343 2.451841 9 C 3.281988 3.089340 2.788955 3.701025 4.226100 10 C 2.622649 3.059389 3.089351 2.910317 3.539706 11 C 1.635052 2.622666 3.282003 2.259278 2.224910 12 H 3.423162 2.941780 2.807490 4.090627 4.218351 13 H 4.161615 3.832639 3.197542 4.407178 5.169097 14 H 2.224898 3.539715 4.226110 2.540651 2.536850 15 H 2.259288 2.910335 3.701030 3.144188 2.540690 16 H 3.138637 3.759113 3.640408 3.058958 4.072165 6 7 8 9 10 6 H 0.000000 7 H 1.808723 0.000000 8 H 2.410806 3.017689 0.000000 9 C 3.197542 2.807505 3.640389 0.000000 10 C 3.832651 2.941793 3.759118 1.284228 0.000000 11 C 4.161631 3.423163 3.138675 2.495255 1.555090 12 H 2.997397 3.198838 3.176707 1.069407 2.060982 13 H 3.410085 2.997420 4.439205 1.073482 2.072034 14 H 5.169107 4.218345 4.072201 3.348704 2.185007 15 H 4.407181 4.090615 3.059007 2.736301 2.177801 16 H 4.439231 3.176733 4.603985 2.051248 1.076185 11 12 13 14 15 11 C 0.000000 12 H 2.739279 0.000000 13 H 3.486142 1.808714 0.000000 14 H 1.086947 3.722990 4.251772 0.000000 15 H 1.087328 2.588337 3.801653 1.754942 0.000000 16 H 2.235474 3.017728 2.410850 2.451799 3.064288 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786409 1.233398 -0.223272 2 6 0 1.501206 -0.047222 0.293859 3 6 0 1.367877 -1.192694 -0.271243 4 1 0 0.876145 1.292565 -1.305282 5 1 0 1.253314 2.121421 0.194897 6 1 0 1.694952 -2.107337 0.185720 7 1 0 0.981138 -1.293301 -1.263174 8 1 0 1.908411 0.026423 1.287304 9 6 0 -1.367811 -1.192760 0.271235 10 6 0 -1.501201 -0.047283 -0.293859 11 6 0 -0.786481 1.233359 0.223282 12 1 0 -0.981050 -1.293386 1.263163 13 1 0 -1.694842 -2.107414 -0.185735 14 1 0 -1.253412 2.121370 -0.194887 15 1 0 -0.876241 1.292485 1.305285 16 1 0 -1.908404 0.026393 -1.287303 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5683447 3.3965653 2.2059178 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7631828470 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\{Frozen second optimisation}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000732 0.000005 Ang= 0.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724133. 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(RHF) = -231.668199112 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0018 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 0.016038248 0.002215517 -0.010505745 2 6 -0.059196897 0.019499989 -0.024542519 3 6 0.040228459 -0.012656833 0.027058303 4 1 0.000854739 0.005980250 -0.002934407 5 1 0.001921132 0.002143088 0.000454581 6 1 -0.000000804 -0.003563575 -0.000088560 7 1 0.001072294 0.005068622 0.000478344 8 1 -0.000913539 -0.001857851 0.000690942 9 6 0.040227534 0.012638676 -0.027053891 10 6 -0.059197362 -0.019472661 0.024540106 11 6 0.016036796 -0.002227732 0.010505360 12 1 0.001065235 -0.005066194 -0.000473614 13 1 0.000000884 0.003564114 0.000090065 14 1 0.001921297 -0.002142331 -0.000456228 15 1 0.000847418 -0.005982972 0.002929078 16 1 -0.000905433 0.001859892 -0.000691814 ------------------------------------------------------------------- Cartesian Forces: Max 0.059197362 RMS 0.017638964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046230810 RMS 0.008720047 Search for a local minimum. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.16D-03 DEPred=-9.58D-03 R= 8.52D-01 TightC=F SS= 1.41D+00 RLast= 4.07D-01 DXNew= 1.4270D+00 1.2205D+00 Trust test= 8.52D-01 RLast= 4.07D-01 DXMaxT set to 1.22D+00 ITU= 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00727 0.01534 0.02080 0.02130 0.02242 Eigenvalues --- 0.03040 0.03259 0.04199 0.04999 0.05331 Eigenvalues --- 0.05790 0.06047 0.06621 0.06652 0.07116 Eigenvalues --- 0.08256 0.08294 0.08446 0.08970 0.09518 Eigenvalues --- 0.10717 0.12399 0.14054 0.15247 0.15395 Eigenvalues --- 0.16967 0.20633 0.21978 0.36244 0.36253 Eigenvalues --- 0.36258 0.36348 0.36483 0.36499 0.36502 Eigenvalues --- 0.36513 0.36518 0.36651 0.42052 0.45644 Eigenvalues --- 0.47242 2.44651 RFO step: Lambda=-3.53988883D-03 EMin= 7.27016253D-03 Quartic linear search produced a step of -0.08942. Iteration 1 RMS(Cart)= 0.02335025 RMS(Int)= 0.00019182 Iteration 2 RMS(Cart)= 0.00022996 RMS(Int)= 0.00007429 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93872 -0.02134 -0.00438 -0.00062 -0.00501 2.93371 R2 2.05477 -0.00329 -0.00050 -0.00116 -0.00166 2.05311 R3 2.05403 -0.00268 -0.00038 0.00039 0.00001 2.05404 R4 3.08980 -0.02678 0.02264 -0.01920 0.00335 3.09314 R5 2.42683 0.04623 0.00750 0.00703 0.01451 2.44133 R6 2.03369 0.00019 0.00029 -0.00125 -0.00096 2.03273 R7 2.02859 0.00117 0.00025 0.00021 0.00046 2.02905 R8 2.02087 0.00251 0.00056 0.00064 0.00120 2.02208 R9 5.27036 0.00767 -0.01766 0.10118 0.08360 5.35396 R10 2.42684 0.04622 0.00750 0.00703 0.01450 2.44134 R11 2.02089 0.00251 0.00056 0.00064 0.00120 2.02209 R12 2.02859 0.00117 0.00025 0.00022 0.00046 2.02905 R13 2.93869 -0.02133 -0.00438 -0.00062 -0.00501 2.93369 R14 2.03369 0.00019 0.00029 -0.00125 -0.00096 2.03274 R15 2.05403 -0.00268 -0.00038 0.00039 0.00001 2.05404 R16 2.05475 -0.00328 -0.00050 -0.00116 -0.00166 2.05310 A1 1.91536 0.00264 0.00293 0.00212 0.00529 1.92065 A2 1.92560 -0.00327 0.00155 0.00502 0.00659 1.93220 A3 1.92979 0.00609 -0.00345 0.00127 -0.00242 1.92737 A4 1.87856 0.00228 0.00151 0.00328 0.00474 1.88330 A5 1.92961 -0.00675 -0.00413 -0.00055 -0.00469 1.92492 A6 1.88407 -0.00122 0.00154 -0.01124 -0.00960 1.87446 A7 2.14180 -0.00058 0.00080 -0.00535 -0.00464 2.13715 A8 2.00925 0.00083 -0.00143 0.00763 0.00614 2.01539 A9 2.10195 0.00060 0.00085 0.00287 0.00363 2.10557 A10 2.14246 0.00186 0.00080 -0.00319 -0.00238 2.14008 A11 2.12895 -0.00190 -0.00087 0.00067 -0.00019 2.12876 A12 1.58706 -0.00825 0.00241 -0.01279 -0.01045 1.57662 A13 2.00962 0.00024 -0.00019 0.00160 0.00130 2.01092 A14 1.78856 0.00372 -0.00150 0.02840 0.02692 1.81548 A15 1.39558 0.00207 0.00163 -0.00095 0.00070 1.39629 A16 1.58707 -0.00825 0.00241 -0.01279 -0.01044 1.57663 A17 1.39557 0.00207 0.00163 -0.00096 0.00069 1.39626 A18 1.78856 0.00372 -0.00150 0.02839 0.02692 1.81548 A19 2.12897 -0.00191 -0.00087 0.00067 -0.00019 2.12878 A20 2.14246 0.00186 0.00080 -0.00319 -0.00238 2.14008 A21 2.00960 0.00024 -0.00019 0.00160 0.00130 2.01089 A22 2.14180 -0.00058 0.00080 -0.00535 -0.00464 2.13715 A23 2.10199 0.00059 0.00086 0.00286 0.00362 2.10561 A24 2.00921 0.00083 -0.00143 0.00764 0.00615 2.01536 A25 1.92978 0.00609 -0.00345 0.00127 -0.00242 1.92737 A26 1.88405 -0.00122 0.00154 -0.01124 -0.00960 1.87445 A27 1.92963 -0.00675 -0.00413 -0.00055 -0.00469 1.92494 A28 1.92562 -0.00328 0.00155 0.00502 0.00659 1.93221 A29 1.91533 0.00264 0.00293 0.00212 0.00529 1.92062 A30 1.87858 0.00227 0.00151 0.00328 0.00474 1.88332 D1 -0.77935 0.00335 0.00309 0.02834 0.03136 -0.74799 D2 2.62323 -0.00033 0.00204 0.00598 0.00798 2.63121 D3 -2.84645 0.00093 -0.00175 0.01994 0.01812 -2.82833 D4 0.55613 -0.00276 -0.00280 -0.00241 -0.00526 0.55087 D5 1.35379 0.00066 -0.00243 0.02990 0.02740 1.38119 D6 -1.52681 -0.00302 -0.00347 0.00755 0.00402 -1.52279 D7 -0.99165 -0.00426 0.00289 -0.04067 -0.03772 -1.02937 D8 -3.09950 -0.00314 0.00213 -0.04050 -0.03833 -3.13783 D9 1.13309 -0.00138 0.00175 -0.03751 -0.03581 1.09727 D10 1.13311 -0.00138 0.00175 -0.03751 -0.03582 1.09730 D11 -0.97474 -0.00025 0.00099 -0.03735 -0.03643 -1.01117 D12 -3.02534 0.00151 0.00061 -0.03435 -0.03392 -3.05925 D13 -3.09950 -0.00314 0.00213 -0.04051 -0.03833 -3.13783 D14 1.07583 -0.00201 0.00136 -0.04034 -0.03895 1.03689 D15 -0.97476 -0.00025 0.00099 -0.03735 -0.03643 -1.01119 D16 -2.92357 -0.00332 -0.00372 -0.02168 -0.02538 -2.94894 D17 0.29207 -0.00658 -0.00024 -0.00598 -0.00622 0.28586 D18 -1.08208 -0.00402 -0.00373 0.00331 -0.00044 -1.08252 D19 -0.05636 0.00058 -0.00294 0.00241 -0.00055 -0.05691 D20 -3.12391 -0.00269 0.00055 0.01811 0.01861 -3.10530 D21 1.78512 -0.00012 -0.00294 0.02740 0.02439 1.80951 D22 0.93775 -0.00172 -0.00048 -0.00792 -0.00839 0.92936 D23 -1.19763 -0.00123 0.00095 -0.01124 -0.01024 -1.20787 D24 3.10027 -0.00146 0.00075 -0.01000 -0.00929 3.09098 D25 3.10027 -0.00146 0.00075 -0.01000 -0.00930 3.09098 D26 0.96489 -0.00096 0.00218 -0.01332 -0.01114 0.95375 D27 -1.02039 -0.00119 0.00198 -0.01209 -0.01020 -1.03059 D28 -1.19760 -0.00123 0.00095 -0.01124 -0.01024 -1.20784 D29 2.95020 -0.00074 0.00238 -0.01456 -0.01209 2.93811 D30 0.96492 -0.00096 0.00218 -0.01332 -0.01114 0.95377 D31 -1.08209 -0.00402 -0.00373 0.00331 -0.00044 -1.08252 D32 1.78511 -0.00012 -0.00294 0.02741 0.02439 1.80951 D33 0.29205 -0.00658 -0.00024 -0.00599 -0.00622 0.28583 D34 -3.12393 -0.00268 0.00055 0.01811 0.01861 -3.10532 D35 -2.92357 -0.00332 -0.00372 -0.02168 -0.02538 -2.94895 D36 -0.05637 0.00058 -0.00294 0.00241 -0.00055 -0.05692 D37 1.35379 0.00066 -0.00243 0.02990 0.02740 1.38119 D38 -2.84647 0.00093 -0.00175 0.01994 0.01812 -2.82836 D39 -0.77935 0.00335 0.00309 0.02833 0.03135 -0.74800 D40 -1.52682 -0.00302 -0.00347 0.00754 0.00402 -1.52281 D41 0.55610 -0.00276 -0.00280 -0.00242 -0.00526 0.55083 D42 2.62322 -0.00033 0.00204 0.00598 0.00797 2.63119 Item Value Threshold Converged? Maximum Force 0.046231 0.000450 NO RMS Force 0.008720 0.000300 NO Maximum Displacement 0.091299 0.001800 NO RMS Displacement 0.023357 0.001200 NO Predicted change in Energy=-1.862571D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.222789 -0.777458 0.254778 2 6 0 0.043369 -1.515665 -0.257090 3 6 0 1.198293 -1.383316 0.306500 4 1 0 -1.264745 -0.818522 1.339650 5 1 0 -2.123817 -1.246125 -0.132467 6 1 0 2.104679 -1.748542 -0.138430 7 1 0 1.305405 -0.975127 1.289805 8 1 0 -0.042690 -1.959381 -1.233200 9 6 0 1.198916 1.382765 -0.306517 10 6 0 0.044054 1.515649 0.257085 11 6 0 -1.222440 0.778033 -0.254764 12 1 0 1.305859 0.974503 -1.289817 13 1 0 2.105473 1.747579 0.138401 14 1 0 -2.123253 1.247094 0.132504 15 1 0 -1.264370 0.819137 -1.339629 16 1 0 -0.041827 1.959403 1.233194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552455 0.000000 3 C 2.496273 1.291897 0.000000 4 H 1.086459 2.178703 2.730008 0.000000 5 H 1.086949 2.187436 3.353793 1.757265 0.000000 6 H 3.488504 2.077813 1.073727 3.795085 4.258243 7 H 2.739000 2.068284 1.070037 2.575398 3.722346 8 H 2.236885 1.075677 2.059748 3.068311 2.459967 9 C 3.293368 3.120677 2.833196 3.691226 4.240508 10 C 2.619778 3.074612 3.120691 2.886738 3.532536 11 C 1.636822 2.619796 3.293387 2.256753 2.219156 12 H 3.442267 2.976801 2.849406 4.091093 4.246566 13 H 4.179317 3.880392 3.264007 4.402981 5.188692 14 H 2.219143 3.532545 4.240519 2.541852 2.507260 15 H 2.256762 2.886758 3.691239 3.140137 2.541888 16 H 3.137256 3.782102 3.683806 3.037059 4.058955 6 7 8 9 10 6 H 0.000000 7 H 1.810212 0.000000 8 H 2.419538 3.025172 0.000000 9 C 3.264008 2.849428 3.683784 0.000000 10 C 3.880406 2.976824 3.782103 1.291902 0.000000 11 C 4.179335 3.442276 3.137289 2.496266 1.552441 12 H 3.062480 3.233497 3.229468 1.070043 2.068307 13 H 3.507064 3.062510 4.498605 1.073727 2.077818 14 H 5.188704 4.246564 4.058987 3.353797 2.187433 15 H 4.402992 4.091093 3.037102 2.729976 2.178668 16 H 4.498633 3.229505 4.630331 2.059773 1.075677 11 12 13 14 15 11 C 0.000000 12 H 2.739020 0.000000 13 H 3.488496 1.810203 0.000000 14 H 1.086949 3.722380 4.258245 0.000000 15 H 1.086452 2.575402 3.795052 1.757271 0.000000 16 H 2.236851 3.025205 2.419574 2.459926 3.068262 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784620 1.226919 -0.232613 2 6 0 1.507759 -0.039395 0.299959 3 6 0 1.391210 -1.194285 -0.267175 4 1 0 0.856436 1.268878 -1.315884 5 1 0 1.242301 2.127847 0.167780 6 1 0 1.743490 -2.100750 0.187917 7 1 0 1.011043 -1.301304 -1.261660 8 1 0 1.923638 0.046564 1.288259 9 6 0 -1.391141 -1.194353 0.267168 10 6 0 -1.507757 -0.039458 -0.299957 11 6 0 -0.784693 1.226881 0.232621 12 1 0 -1.010945 -1.301389 1.261646 13 1 0 -1.743377 -2.100831 -0.187931 14 1 0 -1.242403 2.127793 -0.167776 15 1 0 -0.856532 1.268807 1.315885 16 1 0 -1.923639 0.046523 -1.288254 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5771642 3.3388431 2.1866977 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1327247673 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\{Frozen second optimisation}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000196 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724165. 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(RHF) = -231.671494718 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0020 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 0.014903350 0.004520279 -0.012831339 2 6 -0.048365930 0.020372415 -0.016666598 3 6 0.030143179 -0.014997304 0.021449564 4 1 0.000867598 0.005139772 -0.002652096 5 1 0.002332519 0.001059027 0.000717410 6 1 -0.000172091 -0.002714432 -0.000353167 7 1 0.000919296 0.005495391 -0.000283289 8 1 -0.000624176 -0.001248070 0.000343385 9 6 0.030146544 0.014983048 -0.021446371 10 6 -0.048368516 -0.020349131 0.016665502 11 6 0.014900468 -0.004531949 0.012831223 12 1 0.000912364 -0.005493133 0.000287106 13 1 -0.000171015 0.002715024 0.000354547 14 1 0.002332828 -0.001058613 -0.000719097 15 1 0.000861248 -0.005142270 0.002647279 16 1 -0.000617666 0.001249948 -0.000344058 ------------------------------------------------------------------- Cartesian Forces: Max 0.048368516 RMS 0.014597811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034536481 RMS 0.007237223 Search for a local minimum. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -3.30D-03 DEPred=-1.86D-03 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 2.0526D+00 5.2415D-01 Trust test= 1.77D+00 RLast= 1.75D-01 DXMaxT set to 1.22D+00 ITU= 1 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00560 0.01291 0.01736 0.02124 0.02230 Eigenvalues --- 0.03034 0.03180 0.04220 0.05002 0.05208 Eigenvalues --- 0.05545 0.05828 0.06567 0.06613 0.07051 Eigenvalues --- 0.08221 0.08315 0.08437 0.08552 0.09454 Eigenvalues --- 0.10181 0.12392 0.14031 0.15322 0.15337 Eigenvalues --- 0.16833 0.21284 0.21964 0.36223 0.36244 Eigenvalues --- 0.36253 0.36269 0.36482 0.36483 0.36502 Eigenvalues --- 0.36503 0.36518 0.36645 0.42108 0.45643 Eigenvalues --- 0.45673 1.00585 RFO step: Lambda=-6.65989180D-03 EMin= 5.60482553D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05204897 RMS(Int)= 0.00947922 Iteration 2 RMS(Cart)= 0.01320223 RMS(Int)= 0.00054725 Iteration 3 RMS(Cart)= 0.00003409 RMS(Int)= 0.00054684 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00054684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93371 -0.02119 -0.01001 -0.02752 -0.03754 2.89617 R2 2.05311 -0.00288 -0.00331 -0.00308 -0.00639 2.04672 R3 2.05404 -0.00265 0.00001 -0.00152 -0.00151 2.05253 R4 3.09314 -0.02665 0.00669 -0.07827 -0.07160 3.02154 R5 2.44133 0.03454 0.02901 0.00138 0.03039 2.47172 R6 2.03273 0.00025 -0.00192 -0.00120 -0.00311 2.02962 R7 2.02905 0.00092 0.00092 0.00107 0.00200 2.03105 R8 2.02208 0.00193 0.00241 0.00080 0.00321 2.02528 R9 5.35396 0.00652 0.16721 0.12391 0.29113 5.64510 R10 2.44134 0.03453 0.02900 0.00139 0.03039 2.47173 R11 2.02209 0.00192 0.00241 0.00079 0.00320 2.02529 R12 2.02905 0.00092 0.00092 0.00107 0.00200 2.03105 R13 2.93369 -0.02118 -0.01001 -0.02752 -0.03753 2.89615 R14 2.03274 0.00025 -0.00192 -0.00119 -0.00311 2.02962 R15 2.05404 -0.00265 0.00001 -0.00152 -0.00151 2.05253 R16 2.05310 -0.00287 -0.00331 -0.00307 -0.00639 2.04671 A1 1.92065 0.00179 0.01057 0.00469 0.01541 1.93605 A2 1.93220 -0.00316 0.01319 -0.02128 -0.00770 1.92449 A3 1.92737 0.00570 -0.00483 0.02882 0.02356 1.95093 A4 1.88330 0.00190 0.00947 0.00179 0.01076 1.89406 A5 1.92492 -0.00583 -0.00938 -0.01354 -0.02306 1.90187 A6 1.87446 -0.00063 -0.01921 -0.00153 -0.02064 1.85383 A7 2.13715 -0.00002 -0.00929 0.01227 0.00170 2.13885 A8 2.01539 0.00042 0.01228 0.00073 0.01282 2.02821 A9 2.10557 0.00028 0.00725 -0.01163 -0.00464 2.10093 A10 2.14008 0.00178 -0.00476 -0.00604 -0.00905 2.13103 A11 2.12876 -0.00183 -0.00038 0.00163 0.00038 2.12913 A12 1.57662 -0.00755 -0.02089 -0.04395 -0.06481 1.51181 A13 2.01092 0.00035 0.00259 0.00558 0.00680 2.01771 A14 1.81548 0.00344 0.05383 0.03442 0.08819 1.90367 A15 1.39629 0.00095 0.00140 0.00106 0.00247 1.39875 A16 1.57663 -0.00755 -0.02088 -0.04394 -0.06480 1.51183 A17 1.39626 0.00095 0.00139 0.00106 0.00245 1.39872 A18 1.81548 0.00344 0.05383 0.03442 0.08819 1.90367 A19 2.12878 -0.00183 -0.00038 0.00162 0.00036 2.12914 A20 2.14008 0.00178 -0.00475 -0.00604 -0.00905 2.13103 A21 2.01089 0.00035 0.00260 0.00559 0.00681 2.01770 A22 2.13715 -0.00002 -0.00929 0.01227 0.00170 2.13886 A23 2.10561 0.00028 0.00724 -0.01165 -0.00467 2.10094 A24 2.01536 0.00042 0.01230 0.00074 0.01285 2.02820 A25 1.92737 0.00570 -0.00483 0.02882 0.02356 1.95093 A26 1.87445 -0.00063 -0.01921 -0.00152 -0.02063 1.85382 A27 1.92494 -0.00583 -0.00938 -0.01355 -0.02307 1.90187 A28 1.93221 -0.00316 0.01318 -0.02128 -0.00771 1.92450 A29 1.92062 0.00179 0.01058 0.00470 0.01542 1.93604 A30 1.88332 0.00189 0.00947 0.00178 0.01075 1.89406 D1 -0.74799 0.00310 0.06272 -0.00739 0.05544 -0.69255 D2 2.63121 -0.00013 0.01596 -0.01202 0.00383 2.63504 D3 -2.82833 0.00159 0.03624 0.00079 0.03707 -2.79126 D4 0.55087 -0.00164 -0.01052 -0.00384 -0.01454 0.53633 D5 1.38119 0.00075 0.05480 -0.00217 0.05278 1.43397 D6 -1.52279 -0.00248 0.00804 -0.00680 0.00118 -1.52161 D7 -1.02937 -0.00313 -0.07543 0.06559 -0.00943 -1.03880 D8 -3.13783 -0.00224 -0.07666 0.07553 -0.00075 -3.13858 D9 1.09727 -0.00097 -0.07163 0.08165 0.01000 1.10727 D10 1.09730 -0.00097 -0.07164 0.08165 0.00999 1.10728 D11 -1.01117 -0.00008 -0.07287 0.09159 0.01867 -0.99250 D12 -3.05925 0.00119 -0.06783 0.09772 0.02942 -3.02983 D13 -3.13783 -0.00224 -0.07667 0.07554 -0.00075 -3.13858 D14 1.03689 -0.00134 -0.07789 0.08548 0.00793 1.04482 D15 -1.01119 -0.00008 -0.07286 0.09160 0.01868 -0.99251 D16 -2.94894 -0.00245 -0.05075 -0.04043 -0.09117 -3.04011 D17 0.28586 -0.00646 -0.01243 -0.05656 -0.06893 0.21693 D18 -1.08252 -0.00301 -0.00088 -0.02968 -0.02991 -1.11244 D19 -0.05691 0.00096 -0.00109 -0.03372 -0.03513 -0.09204 D20 -3.10530 -0.00305 0.03723 -0.04985 -0.01289 -3.11819 D21 1.80951 0.00040 0.04878 -0.02296 0.02612 1.83563 D22 0.92936 -0.00149 -0.01678 0.04716 0.03158 0.96094 D23 -1.20787 -0.00107 -0.02048 0.03660 0.01693 -1.19093 D24 3.09098 -0.00133 -0.01859 0.03347 0.01454 3.10552 D25 3.09098 -0.00133 -0.01859 0.03347 0.01453 3.10551 D26 0.95375 -0.00091 -0.02229 0.02292 -0.00011 0.95364 D27 -1.03059 -0.00117 -0.02039 0.01978 -0.00250 -1.03310 D28 -1.20784 -0.00107 -0.02048 0.03659 0.01692 -1.19092 D29 2.93811 -0.00065 -0.02418 0.02603 0.00228 2.94039 D30 0.95377 -0.00091 -0.02229 0.02290 -0.00012 0.95366 D31 -1.08252 -0.00301 -0.00087 -0.02966 -0.02990 -1.11242 D32 1.80951 0.00040 0.04879 -0.02294 0.02614 1.83565 D33 0.28583 -0.00646 -0.01244 -0.05655 -0.06892 0.21691 D34 -3.10532 -0.00305 0.03722 -0.04983 -0.01288 -3.11820 D35 -2.94895 -0.00245 -0.05075 -0.04043 -0.09116 -3.04011 D36 -0.05692 0.00096 -0.00109 -0.03371 -0.03512 -0.09204 D37 1.38119 0.00075 0.05479 -0.00218 0.05276 1.43394 D38 -2.82836 0.00159 0.03623 0.00079 0.03706 -2.79130 D39 -0.74800 0.00310 0.06271 -0.00739 0.05542 -0.69258 D40 -1.52281 -0.00248 0.00803 -0.00681 0.00116 -1.52165 D41 0.55083 -0.00164 -0.01053 -0.00383 -0.01454 0.53629 D42 2.63119 -0.00013 0.01595 -0.01202 0.00382 2.63501 Item Value Threshold Converged? Maximum Force 0.034536 0.000450 NO RMS Force 0.007237 0.000300 NO Maximum Displacement 0.306772 0.001800 NO RMS Displacement 0.062653 0.001200 NO Predicted change in Energy=-7.309596D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.200067 -0.763303 0.236834 2 6 0 0.035252 -1.515976 -0.269427 3 6 0 1.193137 -1.455633 0.335943 4 1 0 -1.257274 -0.796603 1.317885 5 1 0 -2.103998 -1.206968 -0.170340 6 1 0 2.076288 -1.910868 -0.073895 7 1 0 1.299273 -1.040586 1.318330 8 1 0 -0.044946 -1.956892 -1.245491 9 6 0 1.193793 1.455082 -0.335954 10 6 0 0.035932 1.515972 0.269417 11 6 0 -1.199727 0.763863 -0.236820 12 1 0 1.299750 1.039950 -1.318325 13 1 0 2.077154 1.909916 0.073874 14 1 0 -2.103453 1.207932 0.170371 15 1 0 -1.256931 0.797192 -1.317869 16 1 0 -0.044065 1.956951 1.245469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532589 0.000000 3 C 2.493305 1.307980 0.000000 4 H 1.083075 2.169719 2.720854 0.000000 5 H 1.086150 2.163723 3.345035 1.760725 0.000000 6 H 3.485392 2.088061 1.074784 3.780379 4.240232 7 H 2.737375 2.084398 1.071734 2.568163 3.718343 8 H 2.226263 1.074030 2.070034 3.063806 2.440908 9 C 3.313590 3.189643 2.987257 3.716583 4.241387 10 C 2.593039 3.079458 3.189669 2.849504 3.491002 11 C 1.598932 2.593049 3.313612 2.203514 2.169401 12 H 3.452437 3.038404 2.995981 4.106203 4.236982 13 H 4.232355 4.002993 3.489569 4.471154 5.220790 14 H 2.169398 3.491011 4.241403 2.459871 2.438816 15 H 2.203515 2.849511 3.716605 3.080159 2.459879 16 H 3.123054 3.789779 3.742144 3.009847 4.032149 6 7 8 9 10 6 H 0.000000 7 H 1.816434 0.000000 8 H 2.423714 3.036399 0.000000 9 C 3.489568 2.996020 3.742098 0.000000 10 C 4.003017 3.038460 3.789759 1.307984 0.000000 11 C 4.232376 3.452468 3.123051 2.493301 1.532579 12 H 3.295291 3.358658 3.285510 1.071735 2.084408 13 H 3.823640 3.295335 4.603937 1.074784 2.088065 14 H 5.220805 4.237002 4.032149 3.345038 2.163717 15 H 4.471175 4.106233 3.009838 2.720850 2.169704 16 H 4.603981 3.285589 4.639295 2.070039 1.074030 11 12 13 14 15 11 C 0.000000 12 H 2.737383 0.000000 13 H 3.485387 1.816430 0.000000 14 H 1.086150 3.718364 4.240233 0.000000 15 H 1.083074 2.568181 3.780374 1.760728 0.000000 16 H 2.226252 3.036408 2.423720 2.440891 3.063786 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771425 1.206253 -0.209769 2 6 0 1.505534 -0.029226 0.322685 3 6 0 1.466325 -1.187094 -0.284452 4 1 0 0.842815 1.263461 -1.288974 5 1 0 1.200652 2.110089 0.212800 6 1 0 1.906651 -2.070341 0.141161 7 1 0 1.086135 -1.293136 -1.280858 8 1 0 1.911794 0.050874 1.313682 9 6 0 -1.466261 -1.187153 0.284447 10 6 0 -1.505541 -0.029275 -0.322677 11 6 0 -0.771485 1.206225 0.209770 12 1 0 -1.086030 -1.293203 1.280837 13 1 0 -1.906552 -2.070417 -0.141169 14 1 0 -1.200741 2.110046 -0.212805 15 1 0 -0.842880 1.263428 1.288973 16 1 0 -1.911831 0.050820 -1.313663 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6482864 3.2096606 2.1535390 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6452474968 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\{Frozen second optimisation}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000001 0.004006 0.000002 Ang= 0.46 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724135. 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(RHF) = -231.680300574 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0020 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 0.007757622 0.002296342 -0.009765299 2 6 -0.018762320 0.018737922 -0.003882234 3 6 0.009290834 -0.017555382 0.010321488 4 1 0.001084417 0.000617432 -0.000226581 5 1 0.001114463 -0.001381593 0.002775771 6 1 -0.000234017 0.000566926 -0.000858871 7 1 0.000697887 0.004210360 -0.001238444 8 1 -0.000948108 -0.002055920 -0.000327344 9 6 0.009295967 0.017549954 -0.010318625 10 6 -0.018762681 -0.018726688 0.003882061 11 6 0.007754662 -0.002302994 0.009764207 12 1 0.000694295 -0.004209582 0.001238947 13 1 -0.000234825 -0.000566383 0.000859216 14 1 0.001115209 0.001381378 -0.002776494 15 1 0.001082700 -0.000618426 0.000225219 16 1 -0.000946106 0.002056653 0.000326983 ------------------------------------------------------------------- Cartesian Forces: Max 0.018762681 RMS 0.007687435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012890696 RMS 0.003252837 Search for a local minimum. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -8.81D-03 DEPred=-7.31D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 4.17D-01 DXNew= 2.0526D+00 1.2516D+00 Trust test= 1.20D+00 RLast= 4.17D-01 DXMaxT set to 1.25D+00 ITU= 1 1 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00564 0.01145 0.01584 0.02112 0.02215 Eigenvalues --- 0.03000 0.03067 0.04157 0.05072 0.05469 Eigenvalues --- 0.05811 0.05854 0.06242 0.06365 0.06967 Eigenvalues --- 0.08121 0.08566 0.08804 0.08885 0.09548 Eigenvalues --- 0.11075 0.12564 0.14125 0.15428 0.15527 Eigenvalues --- 0.16706 0.21333 0.21922 0.34717 0.36244 Eigenvalues --- 0.36253 0.36264 0.36454 0.36483 0.36502 Eigenvalues --- 0.36503 0.36518 0.36669 0.37537 0.42142 Eigenvalues --- 0.45642 0.91533 RFO step: Lambda=-6.07302195D-03 EMin= 5.64094761D-03 Quartic linear search produced a step of 0.95176. Iteration 1 RMS(Cart)= 0.06029607 RMS(Int)= 0.04003681 Iteration 2 RMS(Cart)= 0.03304250 RMS(Int)= 0.01669175 Iteration 3 RMS(Cart)= 0.02336117 RMS(Int)= 0.00201860 Iteration 4 RMS(Cart)= 0.00009699 RMS(Int)= 0.00201780 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00201780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89617 -0.01289 -0.03573 0.00252 -0.03297 2.86321 R2 2.04672 -0.00030 -0.00609 0.00436 -0.00173 2.04499 R3 2.05253 -0.00140 -0.00144 0.00094 -0.00049 2.05203 R4 3.02154 -0.01111 -0.06815 0.02679 -0.04060 2.98095 R5 2.47172 0.01117 0.02893 -0.01146 0.01767 2.48939 R6 2.02962 0.00121 -0.00296 0.00404 0.00108 2.03070 R7 2.03105 -0.00010 0.00190 -0.00277 -0.00087 2.03017 R8 2.02528 0.00056 0.00305 -0.00065 0.00240 2.02768 R9 5.64510 0.00492 0.27709 0.31142 0.58776 6.23286 R10 2.47173 0.01116 0.02892 -0.01147 0.01765 2.48939 R11 2.02529 0.00056 0.00304 -0.00065 0.00239 2.02768 R12 2.03105 -0.00011 0.00190 -0.00278 -0.00087 2.03017 R13 2.89615 -0.01288 -0.03572 0.00252 -0.03295 2.86320 R14 2.02962 0.00121 -0.00296 0.00404 0.00108 2.03070 R15 2.05253 -0.00140 -0.00144 0.00094 -0.00049 2.05203 R16 2.04671 -0.00030 -0.00608 0.00436 -0.00172 2.04499 A1 1.93605 -0.00035 0.01466 -0.02073 -0.00627 1.92978 A2 1.92449 -0.00177 -0.00733 0.00015 -0.00688 1.91761 A3 1.95093 0.00226 0.02242 -0.01334 0.00937 1.96030 A4 1.89406 -0.00016 0.01024 -0.01320 -0.00327 1.89079 A5 1.90187 -0.00122 -0.02194 0.02110 -0.00099 1.90088 A6 1.85383 0.00126 -0.01964 0.02816 0.00826 1.86208 A7 2.13885 0.00106 0.00162 0.01969 0.01657 2.15543 A8 2.02821 -0.00065 0.01220 -0.00820 0.00064 2.02885 A9 2.10093 0.00003 -0.00442 0.00522 -0.00256 2.09838 A10 2.13103 0.00179 -0.00862 0.00717 0.00341 2.13444 A11 2.12913 -0.00173 0.00036 -0.00500 -0.01152 2.11762 A12 1.51181 -0.00415 -0.06168 -0.04658 -0.10763 1.40418 A13 2.01771 0.00033 0.00647 0.00654 0.01267 2.03038 A14 1.90367 0.00093 0.08394 0.02195 0.10493 2.00859 A15 1.39875 -0.00057 0.00235 -0.05203 -0.04881 1.34994 A16 1.51183 -0.00415 -0.06167 -0.04657 -0.10761 1.40422 A17 1.39872 -0.00057 0.00233 -0.05203 -0.04883 1.34989 A18 1.90367 0.00093 0.08394 0.02196 0.10493 2.00860 A19 2.12914 -0.00173 0.00035 -0.00500 -0.01153 2.11761 A20 2.13103 0.00179 -0.00862 0.00716 0.00341 2.13444 A21 2.01770 0.00033 0.00648 0.00653 0.01268 2.03038 A22 2.13886 0.00106 0.00162 0.01969 0.01657 2.15543 A23 2.10094 0.00003 -0.00445 0.00523 -0.00257 2.09836 A24 2.02820 -0.00065 0.01223 -0.00821 0.00066 2.02886 A25 1.95093 0.00226 0.02242 -0.01334 0.00937 1.96030 A26 1.85382 0.00126 -0.01963 0.02815 0.00826 1.86208 A27 1.90187 -0.00122 -0.02196 0.02110 -0.00100 1.90087 A28 1.92450 -0.00177 -0.00734 0.00015 -0.00689 1.91761 A29 1.93604 -0.00035 0.01468 -0.02073 -0.00626 1.92979 A30 1.89406 -0.00016 0.01023 -0.01320 -0.00328 1.89078 D1 -0.69255 0.00146 0.05276 0.08398 0.13694 -0.55561 D2 2.63504 -0.00118 0.00365 -0.01768 -0.01412 2.62093 D3 -2.79126 0.00306 0.03528 0.11389 0.14947 -2.64179 D4 0.53633 0.00041 -0.01384 0.01224 -0.00159 0.53475 D5 1.43397 0.00122 0.05023 0.08707 0.13774 1.57171 D6 -1.52161 -0.00143 0.00112 -0.01459 -0.01332 -1.53493 D7 -1.03880 -0.00090 -0.00898 -0.06634 -0.07472 -1.11352 D8 -3.13858 -0.00083 -0.00071 -0.07674 -0.07703 3.06758 D9 1.10727 -0.00069 0.00952 -0.08679 -0.07709 1.03019 D10 1.10728 -0.00069 0.00950 -0.08679 -0.07710 1.03018 D11 -0.99250 -0.00062 0.01777 -0.09718 -0.07941 -1.07191 D12 -3.02983 -0.00048 0.02800 -0.10724 -0.07947 -3.10930 D13 -3.13858 -0.00083 -0.00071 -0.07674 -0.07703 3.06758 D14 1.04482 -0.00075 0.00755 -0.08713 -0.07933 0.96549 D15 -0.99251 -0.00062 0.01778 -0.09719 -0.07939 -1.07190 D16 -3.04011 -0.00040 -0.08677 -0.00921 -0.09628 -3.13639 D17 0.21693 -0.00472 -0.06560 -0.10388 -0.16861 0.04832 D18 -1.11244 -0.00168 -0.02847 -0.01196 -0.03916 -1.15159 D19 -0.09204 0.00229 -0.03344 0.09527 0.06097 -0.03108 D20 -3.11819 -0.00203 -0.01227 0.00060 -0.01136 -3.12955 D21 1.83563 0.00102 0.02486 0.09252 0.11809 1.95372 D22 0.96094 -0.00171 0.03005 -0.03418 0.00272 0.96366 D23 -1.19093 -0.00106 0.01612 -0.05013 -0.03268 -1.22361 D24 3.10552 -0.00121 0.01384 -0.04055 -0.02482 3.08070 D25 3.10551 -0.00121 0.01383 -0.04055 -0.02483 3.08068 D26 0.95364 -0.00055 -0.00010 -0.05650 -0.06023 0.89341 D27 -1.03310 -0.00070 -0.00238 -0.04693 -0.05237 -1.08547 D28 -1.19092 -0.00106 0.01610 -0.05012 -0.03269 -1.22361 D29 2.94039 -0.00041 0.00217 -0.06607 -0.06809 2.87231 D30 0.95366 -0.00055 -0.00011 -0.05650 -0.06023 0.89343 D31 -1.11242 -0.00168 -0.02845 -0.01196 -0.03914 -1.15156 D32 1.83565 0.00102 0.02488 0.09252 0.11811 1.95376 D33 0.21691 -0.00472 -0.06559 -0.10388 -0.16860 0.04832 D34 -3.11820 -0.00203 -0.01226 0.00060 -0.01135 -3.12955 D35 -3.04011 -0.00040 -0.08676 -0.00922 -0.09628 -3.13638 D36 -0.09204 0.00229 -0.03343 0.09526 0.06097 -0.03107 D37 1.43394 0.00122 0.05021 0.08706 0.13771 1.57166 D38 -2.79130 0.00306 0.03527 0.11389 0.14946 -2.64184 D39 -0.69258 0.00146 0.05274 0.08397 0.13692 -0.55567 D40 -1.52165 -0.00143 0.00110 -0.01459 -0.01334 -1.53499 D41 0.53629 0.00041 -0.01384 0.01223 -0.00160 0.53469 D42 2.63501 -0.00118 0.00363 -0.01769 -0.01414 2.62087 Item Value Threshold Converged? Maximum Force 0.012891 0.000450 NO RMS Force 0.003253 0.000300 NO Maximum Displacement 0.477874 0.001800 NO RMS Displacement 0.100718 0.001200 NO Predicted change in Energy=-6.628519D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.164490 -0.750395 0.242053 2 6 0 0.025302 -1.525545 -0.286343 3 6 0 1.176465 -1.612237 0.348213 4 1 0 -1.181008 -0.770088 1.323910 5 1 0 -2.085875 -1.195171 -0.121784 6 1 0 2.009518 -2.163720 -0.046827 7 1 0 1.317103 -1.163452 1.312655 8 1 0 -0.099457 -1.991193 -1.246746 9 6 0 1.177192 1.611686 -0.348218 10 6 0 0.025984 1.525557 0.286330 11 6 0 -1.164158 0.750937 -0.242040 12 1 0 1.317629 1.162787 -1.312634 13 1 0 2.010498 2.162796 0.046809 14 1 0 -2.085338 1.196126 0.121812 15 1 0 -1.180694 0.770628 -1.323898 16 1 0 -0.098554 1.991314 1.246710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515145 0.000000 3 C 2.496820 1.317328 0.000000 4 H 1.082162 2.149143 2.686797 0.000000 5 H 1.085889 2.143198 3.322304 1.757701 0.000000 6 H 3.486440 2.098034 1.074321 3.741735 4.209032 7 H 2.734064 2.087260 1.073003 2.528917 3.693086 8 H 2.211425 1.074601 2.077374 3.044524 2.417653 9 C 3.378064 3.342588 3.298287 3.745659 4.310142 10 C 2.568880 3.104380 3.342632 2.793454 3.468266 11 C 1.577449 2.568880 3.378092 2.183117 2.156701 12 H 3.498318 3.154442 3.237143 4.114675 4.308356 13 H 4.313392 4.201887 3.877799 4.518684 5.299494 14 H 2.156702 3.468268 4.310164 2.475651 2.403672 15 H 2.183112 2.793449 3.745691 3.063445 2.475641 16 H 3.108460 3.838475 3.926646 2.966986 3.996987 6 7 8 9 10 6 H 0.000000 7 H 1.824326 0.000000 8 H 2.432560 3.040121 0.000000 9 C 3.877795 3.237200 3.926567 0.000000 10 C 4.201924 3.154537 3.838436 1.317326 0.000000 11 C 4.313415 3.498374 3.108424 2.496814 1.515140 12 H 3.625827 3.507639 3.458333 1.073001 2.087255 13 H 4.327529 3.625892 4.835372 1.074322 2.098032 14 H 5.299514 4.308401 3.996958 3.322306 2.143192 15 H 4.518713 4.114738 2.966932 2.686812 2.149145 16 H 4.835443 3.458465 4.698690 2.077363 1.074601 11 12 13 14 15 11 C 0.000000 12 H 2.734055 0.000000 13 H 3.486433 1.824327 0.000000 14 H 1.085889 3.693092 4.209032 0.000000 15 H 1.082163 2.528939 3.741747 1.757699 0.000000 16 H 2.211430 3.040110 2.432543 2.417650 3.044524 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760363 1.172628 -0.209524 2 6 0 1.511808 -0.017329 0.351722 3 6 0 1.625483 -1.168507 -0.278532 4 1 0 0.826594 1.189148 -1.289531 5 1 0 1.189265 2.093919 0.173128 6 1 0 2.159281 -2.001678 0.139861 7 1 0 1.218585 -1.309046 -1.261394 8 1 0 1.935725 0.107328 1.331274 9 6 0 -1.625422 -1.168559 0.278527 10 6 0 -1.511826 -0.017366 -0.351711 11 6 0 -0.760409 1.172610 0.209519 12 1 0 -1.218467 -1.309095 1.261364 13 1 0 -2.159198 -2.001747 -0.139859 14 1 0 -1.189335 2.093886 -0.173141 15 1 0 -0.826632 1.189146 1.289527 16 1 0 -1.935800 0.107274 -1.331241 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8072120 2.9309577 2.0599151 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0377758747 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\{Frozen second optimisation}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.000001 0.006592 0.000002 Ang= 0.76 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4723705. 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(RHF) = -231.687254216 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0020 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 0.002144500 0.004819513 -0.006175585 2 6 -0.001731873 0.003175930 0.003675892 3 6 -0.002641482 -0.006509393 0.000840112 4 1 0.000397370 0.000167606 0.000773828 5 1 0.000751374 -0.001602580 0.002329209 6 1 -0.000214790 0.001309109 -0.000984856 7 1 0.001019589 0.000651256 -0.000314478 8 1 0.000275801 0.000114250 -0.001139686 9 6 -0.002635528 0.006509918 -0.000841426 10 6 -0.001732071 -0.003173523 -0.003673148 11 6 0.002139154 -0.004821635 0.006175047 12 1 0.001020029 -0.000651485 0.000313262 13 1 -0.000215563 -0.001308804 0.000984397 14 1 0.000751699 0.001602028 -0.002329218 15 1 0.000397997 -0.000167039 -0.000773089 16 1 0.000273794 -0.000115152 0.001139738 ------------------------------------------------------------------- Cartesian Forces: Max 0.006509918 RMS 0.002562601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004391122 RMS 0.001052600 Search for a local minimum. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -6.95D-03 DEPred=-6.63D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.42D-01 DXNew= 2.1049D+00 2.5261D+00 Trust test= 1.05D+00 RLast= 8.42D-01 DXMaxT set to 2.10D+00 ITU= 1 1 1 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00511 0.01203 0.01531 0.02092 0.02205 Eigenvalues --- 0.02920 0.02975 0.03943 0.05100 0.05359 Eigenvalues --- 0.05591 0.05605 0.06038 0.06177 0.07035 Eigenvalues --- 0.07581 0.08809 0.09201 0.09488 0.09780 Eigenvalues --- 0.11352 0.12725 0.13630 0.15582 0.15950 Eigenvalues --- 0.16174 0.21454 0.21843 0.32363 0.36244 Eigenvalues --- 0.36253 0.36263 0.36411 0.36483 0.36502 Eigenvalues --- 0.36504 0.36518 0.36562 0.36963 0.42273 Eigenvalues --- 0.45641 0.92672 RFO step: Lambda=-1.75561934D-03 EMin= 5.10993147D-03 Quartic linear search produced a step of 0.44802. Iteration 1 RMS(Cart)= 0.07143463 RMS(Int)= 0.01698507 Iteration 2 RMS(Cart)= 0.02394401 RMS(Int)= 0.00131948 Iteration 3 RMS(Cart)= 0.00011982 RMS(Int)= 0.00131754 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00131754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86321 -0.00352 -0.01477 0.01369 -0.00069 2.86252 R2 2.04499 0.00076 -0.00077 0.00377 0.00299 2.04798 R3 2.05203 -0.00076 -0.00022 -0.00009 -0.00031 2.05172 R4 2.98095 -0.00439 -0.01819 -0.04295 -0.06098 2.91996 R5 2.48939 -0.00190 0.00791 -0.00643 0.00129 2.49068 R6 2.03070 0.00094 0.00048 0.00218 0.00266 2.03336 R7 2.03017 -0.00048 -0.00039 -0.00144 -0.00183 2.02834 R8 2.02768 0.00012 0.00107 0.00059 0.00167 2.02935 R9 6.23286 0.00207 0.26333 0.10269 0.36576 6.59862 R10 2.48939 -0.00190 0.00791 -0.00641 0.00130 2.49069 R11 2.02768 0.00012 0.00107 0.00060 0.00167 2.02935 R12 2.03017 -0.00048 -0.00039 -0.00144 -0.00183 2.02834 R13 2.86320 -0.00351 -0.01476 0.01369 -0.00068 2.86252 R14 2.03070 0.00094 0.00048 0.00217 0.00266 2.03336 R15 2.05203 -0.00076 -0.00022 -0.00009 -0.00031 2.05172 R16 2.04499 0.00076 -0.00077 0.00376 0.00299 2.04798 A1 1.92978 -0.00030 -0.00281 -0.00611 -0.00804 1.92174 A2 1.91761 -0.00110 -0.00308 -0.01158 -0.01498 1.90263 A3 1.96030 0.00092 0.00420 -0.00043 0.00241 1.96271 A4 1.89079 -0.00050 -0.00146 -0.01369 -0.01566 1.87513 A5 1.90088 -0.00020 -0.00044 0.01240 0.01176 1.91264 A6 1.86208 0.00118 0.00370 0.01983 0.02451 1.88659 A7 2.15543 0.00052 0.00743 0.00522 0.01173 2.16716 A8 2.02885 -0.00012 0.00029 -0.00384 -0.00574 2.02311 A9 2.09838 -0.00039 -0.00114 -0.00215 -0.00548 2.09290 A10 2.13444 0.00048 0.00153 -0.00355 0.00021 2.13465 A11 2.11762 -0.00039 -0.00516 0.00653 -0.00304 2.11458 A12 1.40418 -0.00108 -0.04822 0.00435 -0.04521 1.35897 A13 2.03038 -0.00004 0.00568 -0.00264 0.00358 2.03396 A14 2.00859 -0.00006 0.04701 0.00187 0.04860 2.05719 A15 1.34994 -0.00027 -0.02187 -0.01177 -0.03163 1.31831 A16 1.40422 -0.00108 -0.04821 0.00435 -0.04521 1.35901 A17 1.34989 -0.00027 -0.02188 -0.01177 -0.03164 1.31825 A18 2.00860 -0.00006 0.04701 0.00187 0.04861 2.05720 A19 2.11761 -0.00039 -0.00517 0.00654 -0.00303 2.11458 A20 2.13444 0.00048 0.00153 -0.00355 0.00021 2.13465 A21 2.03038 -0.00004 0.00568 -0.00265 0.00357 2.03396 A22 2.15543 0.00052 0.00742 0.00522 0.01173 2.16716 A23 2.09836 -0.00039 -0.00115 -0.00213 -0.00547 2.09290 A24 2.02886 -0.00012 0.00030 -0.00386 -0.00576 2.02311 A25 1.96030 0.00092 0.00420 -0.00043 0.00241 1.96271 A26 1.86208 0.00118 0.00370 0.01983 0.02451 1.88659 A27 1.90087 -0.00020 -0.00045 0.01241 0.01177 1.91264 A28 1.91761 -0.00110 -0.00309 -0.01158 -0.01498 1.90263 A29 1.92979 -0.00030 -0.00280 -0.00613 -0.00805 1.92173 A30 1.89078 -0.00050 -0.00147 -0.01368 -0.01566 1.87512 D1 -0.55561 0.00033 0.06135 0.01332 0.07420 -0.48142 D2 2.62093 0.00029 -0.00632 0.03890 0.03254 2.65346 D3 -2.64179 0.00183 0.06697 0.04148 0.10746 -2.53434 D4 0.53475 0.00180 -0.00071 0.06707 0.06580 0.60054 D5 1.57171 0.00050 0.06171 0.02459 0.08522 1.65694 D6 -1.53493 0.00047 -0.00597 0.05017 0.04357 -1.49137 D7 -1.11352 -0.00036 -0.03348 -0.08403 -0.11824 -1.23176 D8 3.06758 -0.00032 -0.03451 -0.08246 -0.11735 2.95023 D9 1.03019 -0.00026 -0.03454 -0.08332 -0.11848 0.91171 D10 1.03018 -0.00026 -0.03454 -0.08330 -0.11847 0.91171 D11 -1.07191 -0.00022 -0.03558 -0.08173 -0.11757 -1.18948 D12 -3.10930 -0.00016 -0.03560 -0.08259 -0.11870 3.05518 D13 3.06758 -0.00032 -0.03451 -0.08245 -0.11734 2.95023 D14 0.96549 -0.00028 -0.03554 -0.08088 -0.11645 0.84904 D15 -1.07190 -0.00022 -0.03557 -0.08174 -0.11758 -1.18948 D16 -3.13639 0.00116 -0.04314 0.03964 -0.00334 -3.13973 D17 0.04832 -0.00048 -0.07554 0.02998 -0.04523 0.00309 D18 -1.15159 0.00047 -0.01754 0.04420 0.02684 -1.12475 D19 -0.03108 0.00120 0.02732 0.01306 0.03991 0.00883 D20 -3.12955 -0.00044 -0.00509 0.00340 -0.00199 -3.13154 D21 1.95372 0.00050 0.05291 0.01762 0.07008 2.02380 D22 0.96366 -0.00055 0.00122 -0.05747 -0.05136 0.91230 D23 -1.22361 -0.00065 -0.01464 -0.06717 -0.08092 -1.30453 D24 3.08070 -0.00050 -0.01112 -0.05930 -0.06858 3.01212 D25 3.08068 -0.00050 -0.01112 -0.05930 -0.06858 3.01210 D26 0.89341 -0.00060 -0.02698 -0.06900 -0.09814 0.79527 D27 -1.08547 -0.00045 -0.02346 -0.06114 -0.08580 -1.17127 D28 -1.22361 -0.00065 -0.01464 -0.06715 -0.08091 -1.30452 D29 2.87231 -0.00075 -0.03050 -0.07685 -0.11047 2.76184 D30 0.89343 -0.00060 -0.02698 -0.06899 -0.09813 0.79530 D31 -1.15156 0.00047 -0.01754 0.04420 0.02685 -1.12471 D32 1.95376 0.00050 0.05291 0.01762 0.07009 2.02384 D33 0.04832 -0.00048 -0.07553 0.02998 -0.04523 0.00308 D34 -3.12955 -0.00044 -0.00508 0.00339 -0.00200 -3.13155 D35 -3.13638 0.00116 -0.04313 0.03964 -0.00334 -3.13972 D36 -0.03107 0.00120 0.02732 0.01305 0.03990 0.00883 D37 1.57166 0.00050 0.06170 0.02458 0.08521 1.65686 D38 -2.64184 0.00183 0.06696 0.04148 0.10744 -2.53440 D39 -0.55567 0.00033 0.06134 0.01331 0.07418 -0.48148 D40 -1.53499 0.00047 -0.00598 0.05017 0.04355 -1.49144 D41 0.53469 0.00180 -0.00072 0.06707 0.06579 0.60048 D42 2.62087 0.00029 -0.00633 0.03890 0.03253 2.65340 Item Value Threshold Converged? Maximum Force 0.004391 0.000450 NO RMS Force 0.001053 0.000300 NO Maximum Displacement 0.269742 0.001800 NO RMS Displacement 0.083172 0.001200 NO Predicted change in Energy=-1.664973D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.137156 -0.723418 0.270515 2 6 0 0.005371 -1.548780 -0.284440 3 6 0 1.162137 -1.715714 0.324804 4 1 0 -1.093041 -0.706566 1.353231 5 1 0 -2.077688 -1.187895 -0.009584 6 1 0 1.952750 -2.306438 -0.097173 7 1 0 1.358490 -1.262199 1.278219 8 1 0 -0.173365 -2.020079 -1.235085 9 6 0 1.162916 1.715165 -0.324812 10 6 0 0.006061 1.548806 0.284427 11 6 0 -1.136843 0.723951 -0.270499 12 1 0 1.359074 1.261502 -1.278197 13 1 0 1.953800 2.305538 0.097147 14 1 0 -2.077165 1.188841 0.009618 15 1 0 -1.092757 0.707078 -1.353215 16 1 0 -0.172467 2.020238 1.235044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514782 0.000000 3 C 2.504865 1.318011 0.000000 4 H 1.083746 2.144249 2.676167 0.000000 5 H 1.085723 2.131882 3.299527 1.748849 0.000000 6 H 3.491227 2.097951 1.073353 3.733645 4.183688 7 H 2.744813 2.086855 1.073885 2.514828 3.670324 8 H 2.208405 1.076008 2.075923 3.044750 2.412640 9 C 3.404620 3.463363 3.491838 3.710789 4.362183 10 C 2.543647 3.149389 3.463414 2.727099 3.452243 11 C 1.545177 2.543649 3.404652 2.164439 2.146723 12 H 3.545360 3.273797 3.387065 4.100070 4.406842 13 H 4.331125 4.335638 4.104756 4.464724 5.335575 14 H 2.146724 3.452246 4.362209 2.523166 2.376814 15 H 2.164438 2.727098 3.710824 3.053399 2.523164 16 H 3.064081 3.883086 4.070264 2.880432 3.933330 6 7 8 9 10 6 H 0.000000 7 H 1.826275 0.000000 8 H 2.428417 3.039351 0.000000 9 C 4.104747 3.387130 4.070171 0.000000 10 C 4.335680 3.273902 3.883047 1.318015 0.000000 11 C 4.331152 3.545419 3.064052 2.504864 1.514779 12 H 3.804926 3.592259 3.622016 1.073886 2.086860 13 H 4.616067 3.805006 5.001063 1.073353 2.097953 14 H 5.335597 4.406889 3.933308 3.299543 2.131883 15 H 4.464754 4.100135 2.880386 2.676176 2.144243 16 H 5.001148 3.622166 4.735579 2.075926 1.076008 11 12 13 14 15 11 C 0.000000 12 H 2.744816 0.000000 13 H 3.491225 1.826275 0.000000 14 H 1.085723 3.670352 4.183701 0.000000 15 H 1.083745 2.514854 3.733649 1.748848 0.000000 16 H 2.208402 3.039355 2.428420 2.412626 3.044735 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734179 1.143800 -0.240502 2 6 0 1.535767 0.001094 0.347926 3 6 0 1.727383 -1.155703 -0.253953 4 1 0 0.761882 1.099697 -1.322995 5 1 0 1.186935 2.084232 0.058487 6 1 0 2.300077 -1.946444 0.191960 7 1 0 1.313440 -1.351952 -1.225224 8 1 0 1.967589 0.179723 1.317160 9 6 0 -1.727319 -1.155762 0.253945 10 6 0 -1.535789 0.001063 -0.347915 11 6 0 -0.734225 1.143788 0.240500 12 1 0 -1.313310 -1.352023 1.225186 13 1 0 -2.299997 -1.946518 -0.191961 14 1 0 -1.186998 2.084211 -0.058493 15 1 0 -0.761925 1.099691 1.322993 16 1 0 -1.967670 0.179698 -1.317122 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9546006 2.7604209 1.9963709 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2083740007 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\{Frozen second optimisation}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000853 0.000000 Ang= -0.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4723593. 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(RHF) = -231.689106384 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0018 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 0.001263716 -0.007034911 0.000406695 2 6 0.000143467 -0.001032816 0.003747657 3 6 -0.003336561 -0.000320507 -0.000289085 4 1 0.000529685 0.000808487 0.000271894 5 1 0.000013694 -0.000546168 0.000831876 6 1 -0.000096948 0.000219042 -0.000614905 7 1 0.000875226 -0.000498462 -0.000118280 8 1 0.000605919 0.001436074 -0.001074182 9 6 -0.003339689 0.000320969 0.000291475 10 6 0.000148800 0.001034184 -0.003748724 11 6 0.001265955 0.007033197 -0.000407787 12 1 0.000874847 0.000498584 0.000118373 13 1 -0.000097095 -0.000218719 0.000614971 14 1 0.000014314 0.000546133 -0.000831818 15 1 0.000528917 -0.000808999 -0.000272310 16 1 0.000605753 -0.001436086 0.001074152 ------------------------------------------------------------------- Cartesian Forces: Max 0.007034911 RMS 0.001879249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006382297 RMS 0.000963177 Search for a local minimum. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -1.85D-03 DEPred=-1.66D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 6.50D-01 DXNew= 3.5400D+00 1.9488D+00 Trust test= 1.11D+00 RLast= 6.50D-01 DXMaxT set to 2.10D+00 ITU= 1 1 1 1 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00329 0.01189 0.01505 0.02092 0.02238 Eigenvalues --- 0.02850 0.03421 0.03774 0.05053 0.05235 Eigenvalues --- 0.05381 0.05507 0.05971 0.06066 0.07208 Eigenvalues --- 0.07307 0.08778 0.09526 0.09670 0.10047 Eigenvalues --- 0.11611 0.12824 0.13595 0.15620 0.15726 Eigenvalues --- 0.16001 0.21810 0.23360 0.32944 0.36244 Eigenvalues --- 0.36253 0.36273 0.36427 0.36483 0.36502 Eigenvalues --- 0.36504 0.36518 0.36535 0.37250 0.42496 Eigenvalues --- 0.45634 0.92391 RFO step: Lambda=-1.13917150D-03 EMin= 3.29134308D-03 Quartic linear search produced a step of 0.25759. Iteration 1 RMS(Cart)= 0.05228132 RMS(Int)= 0.00119410 Iteration 2 RMS(Cart)= 0.00139242 RMS(Int)= 0.00047458 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00047458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86252 -0.00214 -0.00018 -0.01622 -0.01620 2.84632 R2 2.04798 0.00031 0.00077 -0.00020 0.00057 2.04855 R3 2.05172 0.00001 -0.00008 -0.00135 -0.00143 2.05029 R4 2.91996 0.00638 -0.01571 0.05103 0.03509 2.95506 R5 2.49068 -0.00314 0.00033 -0.00373 -0.00364 2.48704 R6 2.03336 0.00022 0.00068 0.00068 0.00137 2.03473 R7 2.02834 0.00005 -0.00047 -0.00009 -0.00056 2.02779 R8 2.02935 -0.00016 0.00043 -0.00015 0.00028 2.02963 R9 6.59862 0.00117 0.09422 0.07479 0.16912 6.76774 R10 2.49069 -0.00315 0.00034 -0.00374 -0.00366 2.48703 R11 2.02935 -0.00016 0.00043 -0.00015 0.00028 2.02963 R12 2.02834 0.00005 -0.00047 -0.00009 -0.00056 2.02779 R13 2.86252 -0.00213 -0.00018 -0.01622 -0.01619 2.84633 R14 2.03336 0.00022 0.00068 0.00068 0.00136 2.03473 R15 2.05172 0.00001 -0.00008 -0.00136 -0.00144 2.05028 R16 2.04798 0.00031 0.00077 -0.00020 0.00057 2.04856 A1 1.92174 0.00030 -0.00207 0.00986 0.00820 1.92994 A2 1.90263 -0.00011 -0.00386 0.00897 0.00516 1.90778 A3 1.96271 -0.00030 0.00062 -0.01742 -0.01792 1.94479 A4 1.87513 -0.00006 -0.00403 0.00945 0.00518 1.88031 A5 1.91264 -0.00031 0.00303 -0.01342 -0.01053 1.90211 A6 1.88659 0.00049 0.00631 0.00382 0.01092 1.89751 A7 2.16716 0.00008 0.00302 0.00851 0.01141 2.17857 A8 2.02311 -0.00007 -0.00148 -0.00294 -0.00446 2.01864 A9 2.09290 0.00000 -0.00141 -0.00555 -0.00700 2.08590 A10 2.13465 -0.00005 0.00005 -0.00890 -0.00836 2.12629 A11 2.11458 0.00032 -0.00078 0.01092 0.00881 2.12338 A12 1.35897 0.00016 -0.01165 -0.00796 -0.02064 1.33833 A13 2.03396 -0.00027 0.00092 -0.00199 -0.00118 2.03278 A14 2.05719 -0.00050 0.01252 -0.00100 0.01153 2.06872 A15 1.31831 0.00042 -0.00815 -0.01123 -0.01816 1.30015 A16 1.35901 0.00016 -0.01164 -0.00796 -0.02064 1.33837 A17 1.31825 0.00042 -0.00815 -0.01122 -0.01815 1.30010 A18 2.05720 -0.00050 0.01252 -0.00099 0.01153 2.06874 A19 2.11458 0.00032 -0.00078 0.01091 0.00880 2.12338 A20 2.13465 -0.00005 0.00005 -0.00889 -0.00836 2.12629 A21 2.03396 -0.00027 0.00092 -0.00198 -0.00117 2.03279 A22 2.16716 0.00008 0.00302 0.00851 0.01141 2.17857 A23 2.09290 0.00000 -0.00141 -0.00556 -0.00700 2.08590 A24 2.02311 -0.00007 -0.00148 -0.00293 -0.00446 2.01865 A25 1.96271 -0.00030 0.00062 -0.01742 -0.01792 1.94479 A26 1.88659 0.00049 0.00631 0.00382 0.01092 1.89751 A27 1.91264 -0.00031 0.00303 -0.01342 -0.01054 1.90210 A28 1.90263 -0.00011 -0.00386 0.00897 0.00515 1.90778 A29 1.92173 0.00030 -0.00207 0.00987 0.00821 1.92994 A30 1.87512 -0.00006 -0.00403 0.00944 0.00518 1.88030 D1 -0.48142 0.00042 0.01911 0.05451 0.07335 -0.40806 D2 2.65346 0.00095 0.00838 0.05891 0.06727 2.72074 D3 -2.53434 0.00038 0.02768 0.03201 0.05907 -2.47527 D4 0.60054 0.00091 0.01695 0.03640 0.05299 0.65353 D5 1.65694 0.00003 0.02195 0.03222 0.05334 1.71027 D6 -1.49137 0.00056 0.01122 0.03661 0.04726 -1.44411 D7 -1.23176 -0.00010 -0.03046 -0.04469 -0.07554 -1.30731 D8 2.95023 -0.00011 -0.03023 -0.04762 -0.07804 2.87219 D9 0.91171 -0.00014 -0.03052 -0.05371 -0.08455 0.82716 D10 0.91171 -0.00014 -0.03052 -0.05373 -0.08456 0.82715 D11 -1.18948 -0.00015 -0.03028 -0.05666 -0.08706 -1.27654 D12 3.05518 -0.00019 -0.03058 -0.06275 -0.09357 2.96161 D13 2.95023 -0.00011 -0.03023 -0.04762 -0.07804 2.87219 D14 0.84904 -0.00011 -0.03000 -0.05055 -0.08053 0.76850 D15 -1.18948 -0.00015 -0.03029 -0.05665 -0.08705 -1.27653 D16 -3.13973 0.00040 -0.00086 0.00670 0.00597 -3.13375 D17 0.00309 0.00039 -0.01165 -0.02605 -0.03787 -0.03478 D18 -1.12475 -0.00010 0.00691 0.00020 0.00709 -1.11767 D19 0.00883 -0.00015 0.01028 0.00213 0.01226 0.02109 D20 -3.13154 -0.00016 -0.00051 -0.03062 -0.03159 3.12006 D21 2.02380 -0.00066 0.01805 -0.00437 0.01337 2.03717 D22 0.91230 -0.00033 -0.01323 -0.03370 -0.04607 0.86622 D23 -1.30453 -0.00042 -0.02084 -0.05511 -0.07577 -1.38030 D24 3.01212 -0.00034 -0.01767 -0.04770 -0.06512 2.94700 D25 3.01210 -0.00034 -0.01767 -0.04771 -0.06512 2.94698 D26 0.79527 -0.00043 -0.02528 -0.06912 -0.09482 0.70045 D27 -1.17127 -0.00035 -0.02210 -0.06172 -0.08417 -1.25544 D28 -1.30452 -0.00042 -0.02084 -0.05512 -0.07578 -1.38030 D29 2.76184 -0.00051 -0.02845 -0.07654 -0.10548 2.65636 D30 0.79530 -0.00043 -0.02528 -0.06913 -0.09483 0.70047 D31 -1.12471 -0.00010 0.00692 0.00020 0.00709 -1.11763 D32 2.02384 -0.00066 0.01805 -0.00437 0.01337 2.03721 D33 0.00308 0.00039 -0.01165 -0.02603 -0.03786 -0.03478 D34 -3.13155 -0.00016 -0.00051 -0.03060 -0.03157 3.12007 D35 -3.13972 0.00040 -0.00086 0.00670 0.00597 -3.13375 D36 0.00883 -0.00015 0.01028 0.00212 0.01226 0.02109 D37 1.65686 0.00003 0.02195 0.03222 0.05334 1.71020 D38 -2.53440 0.00038 0.02768 0.03201 0.05907 -2.47534 D39 -0.48148 0.00042 0.01911 0.05451 0.07335 -0.40813 D40 -1.49144 0.00056 0.01122 0.03662 0.04726 -1.44418 D41 0.60048 0.00091 0.01695 0.03640 0.05299 0.65347 D42 2.65340 0.00095 0.00838 0.05891 0.06727 2.72067 Item Value Threshold Converged? Maximum Force 0.006382 0.000450 NO RMS Force 0.000963 0.000300 NO Maximum Displacement 0.169399 0.001800 NO RMS Displacement 0.052461 0.001200 NO Predicted change in Energy=-7.106663D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.124964 -0.721224 0.301311 2 6 0 -0.012077 -1.557801 -0.273398 3 6 0 1.150304 -1.764203 0.308276 4 1 0 -1.032812 -0.653196 1.379291 5 1 0 -2.077710 -1.190765 0.080055 6 1 0 1.913205 -2.364545 -0.148917 7 1 0 1.399042 -1.308444 1.248471 8 1 0 -0.217516 -2.016346 -1.225700 9 6 0 1.151106 1.763657 -0.308279 10 6 0 -0.011379 1.557834 0.273387 11 6 0 -1.124650 0.721748 -0.301299 12 1 0 1.399635 1.307734 -1.248447 13 1 0 1.914284 2.363663 0.148894 14 1 0 -2.077182 1.191712 -0.080025 15 1 0 -1.032556 0.653675 -1.379282 16 1 0 -0.216612 2.016529 1.225661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506210 0.000000 3 C 2.502938 1.316084 0.000000 4 H 1.084048 2.142799 2.673463 0.000000 5 H 1.084964 2.127554 3.286486 1.751801 0.000000 6 H 3.483344 2.091182 1.073058 3.734053 4.166244 7 H 2.759084 2.090339 1.074035 2.521978 3.669720 8 H 2.198310 1.076731 2.070650 3.051043 2.418037 9 C 3.424431 3.519416 3.581331 3.668592 4.393707 10 C 2.536722 3.163251 3.519468 2.674884 3.444111 11 C 1.563748 2.536718 3.424463 2.173313 2.170590 12 H 3.590546 3.339901 3.452875 4.082530 4.483229 13 H 4.333219 4.389427 4.200993 4.393255 5.345532 14 H 2.170590 3.444107 4.393732 2.573713 2.387849 15 H 2.173311 2.674880 3.668633 3.052481 2.573708 16 H 3.028996 3.881346 4.123589 2.795928 3.881086 6 7 8 9 10 6 H 0.000000 7 H 1.825488 0.000000 8 H 2.412608 3.039063 0.000000 9 C 4.200981 3.452933 4.123495 0.000000 10 C 4.389467 3.340004 3.881304 1.316080 0.000000 11 C 4.333242 3.590611 3.028955 2.502936 1.506212 12 H 3.867602 3.616488 3.696647 1.074034 2.090332 13 H 4.737578 3.867675 5.061478 1.073059 2.091180 14 H 5.345549 4.483281 3.881052 3.286497 2.127555 15 H 4.393286 4.082605 2.795870 2.673478 2.142807 16 H 5.061560 3.696796 4.719455 2.070644 1.076730 11 12 13 14 15 11 C 0.000000 12 H 2.759073 0.000000 13 H 3.483343 1.825490 0.000000 14 H 1.084964 3.669731 4.166254 0.000000 15 H 1.084049 2.521996 3.734065 1.751798 0.000000 16 H 2.198317 3.039055 2.412602 2.418028 3.051043 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733527 1.127894 -0.270627 2 6 0 1.544897 0.014825 0.338820 3 6 0 1.775386 -1.147597 -0.233652 4 1 0 0.710980 1.035760 -1.350518 5 1 0 1.193527 2.080538 -0.029763 6 1 0 2.355759 -1.910629 0.248431 7 1 0 1.359611 -1.396234 -1.192225 8 1 0 1.962936 0.220162 1.309608 9 6 0 -1.775328 -1.147646 0.233647 10 6 0 -1.544921 0.014796 -0.338810 11 6 0 -0.733564 1.127886 0.270622 12 1 0 -1.359493 -1.396277 1.192194 13 1 0 -2.355693 -1.910694 -0.248422 14 1 0 -1.193579 2.080520 0.029747 15 1 0 -0.711011 1.035773 1.350516 16 1 0 -1.963023 0.220132 -1.309571 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0357405 2.6830849 1.9677130 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7907801314 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\{Frozen second optimisation}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000576 0.000001 Ang= 0.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4723449. 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(RHF) = -231.689738754 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0017 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 -0.000483237 0.003664187 -0.000279532 2 6 -0.000215087 -0.004515582 0.001922047 3 6 0.000800012 0.002682955 -0.001164009 4 1 0.000191503 -0.000167364 -0.000089035 5 1 -0.000299543 0.000079004 0.000253921 6 1 0.000235033 -0.000415166 -0.000011220 7 1 -0.000512608 -0.001741047 0.000722015 8 1 0.000284190 0.001205892 -0.000621079 9 6 0.000801506 -0.002682165 0.001162287 10 6 -0.000216069 0.004514529 -0.001920976 11 6 -0.000485604 -0.003663379 0.000279950 12 1 -0.000510619 0.001741092 -0.000722736 13 1 0.000235248 0.000414789 0.000010942 14 1 -0.000299843 -0.000078877 -0.000253771 15 1 0.000192393 0.000167747 0.000089853 16 1 0.000282724 -0.001206616 0.000621343 ------------------------------------------------------------------- Cartesian Forces: Max 0.004515582 RMS 0.001489521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001621600 RMS 0.000507430 Search for a local minimum. Step number 11 out of a maximum of 98 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 10 11 DE= -6.32D-04 DEPred=-7.11D-04 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 4.51D-01 DXNew= 3.5400D+00 1.3528D+00 Trust test= 8.90D-01 RLast= 4.51D-01 DXMaxT set to 2.10D+00 ITU= 1 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00277 0.01262 0.01523 0.02021 0.02092 Eigenvalues --- 0.02827 0.03713 0.04031 0.05039 0.05125 Eigenvalues --- 0.05423 0.05649 0.06023 0.06227 0.07190 Eigenvalues --- 0.07438 0.08680 0.09508 0.09542 0.10145 Eigenvalues --- 0.12507 0.12773 0.13645 0.15465 0.15679 Eigenvalues --- 0.16001 0.21801 0.24585 0.32933 0.36244 Eigenvalues --- 0.36253 0.36273 0.36442 0.36483 0.36502 Eigenvalues --- 0.36512 0.36518 0.36543 0.37147 0.42616 Eigenvalues --- 0.45630 0.91706 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-8.43838814D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00711 -0.00711 Iteration 1 RMS(Cart)= 0.03253944 RMS(Int)= 0.00046119 Iteration 2 RMS(Cart)= 0.00060591 RMS(Int)= 0.00016064 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00016064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84632 0.00140 -0.00012 0.00138 0.00129 2.84761 R2 2.04855 -0.00008 0.00000 0.00022 0.00022 2.04878 R3 2.05029 0.00018 -0.00001 0.00014 0.00013 2.05042 R4 2.95506 -0.00143 0.00025 -0.01703 -0.01690 2.93816 R5 2.48704 -0.00019 -0.00003 0.00132 0.00122 2.48826 R6 2.03473 -0.00002 0.00001 0.00073 0.00074 2.03547 R7 2.02779 0.00040 0.00000 0.00118 0.00117 2.02896 R8 2.02963 -0.00023 0.00000 -0.00036 -0.00036 2.02927 R9 6.76774 0.00092 0.00120 0.06240 0.06369 6.83142 R10 2.48703 -0.00019 -0.00003 0.00132 0.00123 2.48826 R11 2.02963 -0.00022 0.00000 -0.00036 -0.00036 2.02927 R12 2.02779 0.00040 0.00000 0.00118 0.00117 2.02896 R13 2.84633 0.00140 -0.00012 0.00138 0.00129 2.84762 R14 2.03473 -0.00002 0.00001 0.00073 0.00074 2.03547 R15 2.05028 0.00018 -0.00001 0.00014 0.00013 2.05042 R16 2.04856 -0.00008 0.00000 0.00022 0.00022 2.04878 A1 1.92994 -0.00023 0.00006 -0.00270 -0.00240 1.92754 A2 1.90778 0.00019 0.00004 -0.00195 -0.00183 1.90595 A3 1.94479 0.00006 -0.00013 -0.00485 -0.00548 1.93931 A4 1.88031 -0.00005 0.00004 -0.00428 -0.00435 1.87596 A5 1.90211 0.00036 -0.00007 0.00603 0.00593 1.90804 A6 1.89751 -0.00034 0.00008 0.00796 0.00832 1.90583 A7 2.17857 0.00024 0.00008 0.00513 0.00507 2.18364 A8 2.01864 -0.00036 -0.00003 -0.00567 -0.00591 2.01273 A9 2.08590 0.00013 -0.00005 0.00094 0.00067 2.08657 A10 2.12629 0.00006 -0.00006 -0.00008 -0.00007 2.12621 A11 2.12338 0.00026 0.00006 0.00076 0.00076 2.12414 A12 1.33833 0.00001 -0.00015 0.00077 0.00019 1.33852 A13 2.03278 -0.00026 -0.00001 -0.00032 -0.00038 2.03240 A14 2.06872 0.00008 0.00008 0.00420 0.00439 2.07311 A15 1.30015 0.00106 -0.00013 0.00371 0.00380 1.30395 A16 1.33837 0.00001 -0.00015 0.00077 0.00019 1.33856 A17 1.30010 0.00106 -0.00013 0.00371 0.00380 1.30390 A18 2.06874 0.00008 0.00008 0.00420 0.00439 2.07313 A19 2.12338 0.00026 0.00006 0.00077 0.00077 2.12414 A20 2.12629 0.00006 -0.00006 -0.00008 -0.00008 2.12621 A21 2.03279 -0.00027 -0.00001 -0.00033 -0.00039 2.03240 A22 2.17857 0.00024 0.00008 0.00513 0.00507 2.18364 A23 2.08590 0.00013 -0.00005 0.00095 0.00068 2.08657 A24 2.01865 -0.00036 -0.00003 -0.00568 -0.00592 2.01273 A25 1.94479 0.00006 -0.00013 -0.00485 -0.00548 1.93931 A26 1.89751 -0.00034 0.00008 0.00796 0.00832 1.90583 A27 1.90210 0.00037 -0.00007 0.00603 0.00593 1.90804 A28 1.90778 0.00019 0.00004 -0.00195 -0.00183 1.90595 A29 1.92994 -0.00023 0.00006 -0.00271 -0.00240 1.92754 A30 1.88030 -0.00005 0.00004 -0.00428 -0.00434 1.87596 D1 -0.40806 -0.00033 0.00052 0.01078 0.01121 -0.39685 D2 2.72074 0.00054 0.00048 0.04730 0.04774 2.76848 D3 -2.47527 -0.00024 0.00042 0.01885 0.01908 -2.45618 D4 0.65353 0.00063 0.00038 0.05538 0.05561 0.70915 D5 1.71027 0.00002 0.00038 0.01328 0.01339 1.72366 D6 -1.44411 0.00089 0.00034 0.04981 0.04992 -1.39419 D7 -1.30731 -0.00004 -0.00054 -0.05580 -0.05641 -1.36372 D8 2.87219 -0.00008 -0.00055 -0.05556 -0.05613 2.81606 D9 0.82716 -0.00003 -0.00060 -0.05828 -0.05900 0.76816 D10 0.82715 -0.00003 -0.00060 -0.05827 -0.05899 0.76816 D11 -1.27654 -0.00008 -0.00062 -0.05803 -0.05871 -1.33525 D12 2.96161 -0.00003 -0.00067 -0.06074 -0.06158 2.90004 D13 2.87219 -0.00008 -0.00055 -0.05556 -0.05613 2.81606 D14 0.76850 -0.00013 -0.00057 -0.05533 -0.05585 0.71265 D15 -1.27653 -0.00008 -0.00062 -0.05804 -0.05872 -1.33525 D16 -3.13375 0.00026 0.00004 0.02145 0.02162 -3.11214 D17 -0.03478 0.00162 -0.00027 0.03189 0.03160 -0.00318 D18 -1.11767 0.00037 0.00005 0.02683 0.02689 -1.09078 D19 0.02109 -0.00063 0.00009 -0.01634 -0.01630 0.00479 D20 3.12006 0.00073 -0.00022 -0.00590 -0.00631 3.11375 D21 2.03717 -0.00053 0.00010 -0.01096 -0.01102 2.02615 D22 0.86622 -0.00024 -0.00033 -0.03996 -0.04013 0.82610 D23 -1.38030 0.00002 -0.00054 -0.03848 -0.03892 -1.41922 D24 2.94700 -0.00017 -0.00046 -0.03953 -0.03997 2.90703 D25 2.94698 -0.00017 -0.00046 -0.03953 -0.03997 2.90701 D26 0.70045 0.00010 -0.00067 -0.03806 -0.03876 0.66169 D27 -1.25544 -0.00010 -0.00060 -0.03911 -0.03981 -1.29525 D28 -1.38030 0.00002 -0.00054 -0.03847 -0.03892 -1.41922 D29 2.65636 0.00029 -0.00075 -0.03700 -0.03771 2.61865 D30 0.70047 0.00010 -0.00067 -0.03805 -0.03876 0.66171 D31 -1.11763 0.00037 0.00005 0.02683 0.02689 -1.09073 D32 2.03721 -0.00053 0.00010 -0.01096 -0.01103 2.02619 D33 -0.03478 0.00162 -0.00027 0.03189 0.03160 -0.00318 D34 3.12007 0.00073 -0.00022 -0.00590 -0.00632 3.11375 D35 -3.13375 0.00026 0.00004 0.02144 0.02162 -3.11213 D36 0.02109 -0.00063 0.00009 -0.01635 -0.01630 0.00479 D37 1.71020 0.00002 0.00038 0.01328 0.01339 1.72359 D38 -2.47534 -0.00024 0.00042 0.01885 0.01908 -2.45625 D39 -0.40813 -0.00033 0.00052 0.01078 0.01122 -0.39692 D40 -1.44418 0.00089 0.00034 0.04981 0.04992 -1.39426 D41 0.65347 0.00063 0.00038 0.05538 0.05561 0.70908 D42 2.72067 0.00054 0.00048 0.04731 0.04775 2.76842 Item Value Threshold Converged? Maximum Force 0.001622 0.000450 NO RMS Force 0.000507 0.000300 NO Maximum Displacement 0.116262 0.001800 NO RMS Displacement 0.032568 0.001200 NO Predicted change in Energy=-2.476154D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.117209 -0.708099 0.320289 2 6 0 -0.025996 -1.567953 -0.263343 3 6 0 1.147564 -1.783819 0.293382 4 1 0 -0.993908 -0.616563 1.393524 5 1 0 -2.077653 -1.180232 0.141579 6 1 0 1.897925 -2.386216 -0.182918 7 1 0 1.415427 -1.342057 1.234784 8 1 0 -0.248686 -2.007893 -1.220974 9 6 0 1.148376 1.783276 -0.293386 10 6 0 -0.025292 1.567992 0.263332 11 6 0 -1.116901 0.708620 -0.320277 12 1 0 1.416042 1.341342 -1.234764 13 1 0 1.899015 2.385342 0.182894 14 1 0 -2.077132 1.181179 -0.141545 15 1 0 -0.993666 0.617029 -1.393514 16 1 0 -0.247789 2.008082 1.220938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506891 0.000000 3 C 2.507407 1.316732 0.000000 4 H 1.084165 2.141776 2.675575 0.000000 5 H 1.085035 2.126873 3.284720 1.749169 0.000000 6 H 3.487166 2.092247 1.073679 3.738923 4.167124 7 H 2.766306 2.091199 1.073845 2.521198 3.663727 8 H 2.195287 1.077123 2.071954 3.053973 2.426251 9 C 3.422925 3.551166 3.615033 3.632392 4.402140 10 C 2.525097 3.179864 3.551215 2.643450 3.432163 11 C 1.554805 2.525094 3.422957 2.169873 2.168898 12 H 3.610507 3.389267 3.489118 4.068064 4.523114 13 H 4.322715 4.419654 4.237782 4.341206 5.341247 14 H 2.168897 3.432160 4.402163 2.600324 2.378323 15 H 2.169873 2.643448 3.632431 3.047840 2.600324 16 H 2.990769 3.878183 4.145586 2.734088 3.831288 6 7 8 9 10 6 H 0.000000 7 H 1.825637 0.000000 8 H 2.414255 3.040289 0.000000 9 C 4.237769 3.489173 4.145498 0.000000 10 C 4.419690 3.389362 3.878146 1.316730 0.000000 11 C 4.322737 3.610565 2.990735 2.507407 1.506894 12 H 3.902984 3.646820 3.740171 1.073845 2.091197 13 H 4.785561 3.903055 5.087630 1.073679 2.092246 14 H 5.341264 4.523159 3.831261 3.284734 2.126875 15 H 4.341236 4.068133 2.734041 2.675586 2.141779 16 H 5.087706 3.740309 4.700105 2.071954 1.077123 11 12 13 14 15 11 C 0.000000 12 H 2.766302 0.000000 13 H 3.487166 1.825638 0.000000 14 H 1.085034 3.663747 4.167135 0.000000 15 H 1.084166 2.521215 3.738931 1.749168 0.000000 16 H 2.195290 3.040287 2.414256 2.426237 3.053968 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721058 1.118206 -0.290527 2 6 0 1.555643 0.026805 0.328368 3 6 0 1.794240 -1.146798 -0.218907 4 1 0 0.674239 0.994931 -1.366643 5 1 0 1.185551 2.078548 -0.092310 6 1 0 2.376131 -1.897292 0.282039 7 1 0 1.391981 -1.414561 -1.177882 8 1 0 1.955396 0.249396 1.303481 9 6 0 -1.794184 -1.146845 0.218901 10 6 0 -1.555666 0.026779 -0.328359 11 6 0 -0.721093 1.118200 0.290524 12 1 0 -1.391869 -1.414611 1.177852 13 1 0 -2.376070 -1.897352 -0.282032 14 1 0 -1.185597 2.078534 0.092295 15 1 0 -0.674272 0.994941 1.366642 16 1 0 -1.955474 0.249376 -1.303447 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0726227 2.6530495 1.9567098 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6923872447 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\{Frozen second optimisation}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000434 0.000001 Ang= -0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4723424. 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(RHF) = -231.690011903 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0017 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 -0.000387817 -0.001579949 0.001739861 2 6 0.001626345 -0.002077034 0.000303755 3 6 -0.000534783 0.001622374 -0.000934912 4 1 0.000077139 0.000178759 -0.000041617 5 1 -0.000429817 0.000305275 -0.000247272 6 1 -0.000216785 -0.000267535 0.000209432 7 1 -0.000382308 -0.001212885 0.000631912 8 1 0.000247469 0.000331499 -0.000013182 9 6 -0.000534248 -0.001621244 0.000933985 10 6 0.001625082 0.002074955 -0.000303474 11 6 -0.000386822 0.001580630 -0.001739439 12 1 -0.000381502 0.001213066 -0.000631982 13 1 -0.000216520 0.000267473 -0.000209360 14 1 -0.000430020 -0.000304938 0.000247213 15 1 0.000077219 -0.000178825 0.000041749 16 1 0.000247368 -0.000331621 0.000013331 ------------------------------------------------------------------- Cartesian Forces: Max 0.002077034 RMS 0.000895281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002086853 RMS 0.000460547 Search for a local minimum. Step number 12 out of a maximum of 98 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 11 12 DE= -2.73D-04 DEPred=-2.48D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 3.5400D+00 8.0086D-01 Trust test= 1.10D+00 RLast= 2.67D-01 DXMaxT set to 2.10D+00 ITU= 1 1 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00292 0.01283 0.01503 0.01817 0.02092 Eigenvalues --- 0.02814 0.03714 0.04185 0.04894 0.05016 Eigenvalues --- 0.05390 0.05516 0.06009 0.06203 0.07165 Eigenvalues --- 0.07533 0.08626 0.09531 0.09594 0.10110 Eigenvalues --- 0.11713 0.12752 0.13708 0.15323 0.15524 Eigenvalues --- 0.16001 0.21795 0.25374 0.32730 0.36244 Eigenvalues --- 0.36253 0.36310 0.36411 0.36483 0.36502 Eigenvalues --- 0.36509 0.36518 0.36556 0.37377 0.42716 Eigenvalues --- 0.45625 0.92676 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-3.68352103D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11255 -0.13201 0.01946 Iteration 1 RMS(Cart)= 0.00531934 RMS(Int)= 0.00002557 Iteration 2 RMS(Cart)= 0.00002136 RMS(Int)= 0.00001238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84761 0.00100 0.00046 0.00115 0.00161 2.84922 R2 2.04878 -0.00002 0.00001 -0.00039 -0.00037 2.04840 R3 2.05042 0.00029 0.00004 0.00019 0.00023 2.05065 R4 2.93816 0.00209 -0.00258 0.00559 0.00301 2.94116 R5 2.48826 -0.00141 0.00021 -0.00094 -0.00073 2.48753 R6 2.03547 -0.00017 0.00006 -0.00026 -0.00020 2.03527 R7 2.02896 -0.00009 0.00014 -0.00020 -0.00006 2.02890 R8 2.02927 -0.00004 -0.00005 0.00001 -0.00004 2.02923 R9 6.83142 0.00102 0.00388 0.00618 0.01006 6.84148 R10 2.48826 -0.00141 0.00021 -0.00094 -0.00073 2.48753 R11 2.02927 -0.00004 -0.00005 0.00000 -0.00004 2.02923 R12 2.02896 -0.00009 0.00014 -0.00020 -0.00006 2.02890 R13 2.84762 0.00099 0.00046 0.00115 0.00161 2.84922 R14 2.03547 -0.00017 0.00006 -0.00026 -0.00020 2.03527 R15 2.05042 0.00029 0.00004 0.00019 0.00023 2.05065 R16 2.04878 -0.00002 0.00001 -0.00039 -0.00037 2.04840 A1 1.92754 0.00001 -0.00043 0.00077 0.00035 1.92789 A2 1.90595 0.00043 -0.00031 0.00288 0.00257 1.90852 A3 1.93931 -0.00019 -0.00027 -0.00074 -0.00102 1.93828 A4 1.87596 0.00011 -0.00059 0.00177 0.00117 1.87713 A5 1.90804 0.00008 0.00087 -0.00231 -0.00144 1.90660 A6 1.90583 -0.00044 0.00072 -0.00232 -0.00158 1.90425 A7 2.18364 -0.00007 0.00035 -0.00082 -0.00049 2.18316 A8 2.01273 0.00011 -0.00058 0.00029 -0.00034 2.01240 A9 2.08657 -0.00005 0.00021 0.00042 0.00059 2.08716 A10 2.12621 -0.00024 0.00015 -0.00029 -0.00015 2.12606 A11 2.12414 0.00044 -0.00009 -0.00012 -0.00022 2.12392 A12 1.33852 0.00013 0.00042 -0.00164 -0.00123 1.33729 A13 2.03240 -0.00016 -0.00002 0.00065 0.00061 2.03301 A14 2.07311 0.00006 0.00027 -0.00053 -0.00025 2.07286 A15 1.30395 0.00083 0.00078 0.00897 0.00976 1.31371 A16 1.33856 0.00013 0.00042 -0.00165 -0.00124 1.33732 A17 1.30390 0.00083 0.00078 0.00898 0.00976 1.31366 A18 2.07313 0.00006 0.00027 -0.00053 -0.00025 2.07287 A19 2.12414 0.00044 -0.00009 -0.00012 -0.00022 2.12392 A20 2.12621 -0.00024 0.00015 -0.00029 -0.00015 2.12606 A21 2.03240 -0.00016 -0.00002 0.00065 0.00061 2.03301 A22 2.18364 -0.00007 0.00035 -0.00082 -0.00049 2.18315 A23 2.08657 -0.00005 0.00021 0.00042 0.00059 2.08716 A24 2.01273 0.00011 -0.00058 0.00029 -0.00034 2.01240 A25 1.93931 -0.00019 -0.00027 -0.00074 -0.00102 1.93829 A26 1.90583 -0.00044 0.00072 -0.00232 -0.00158 1.90425 A27 1.90804 0.00008 0.00087 -0.00231 -0.00144 1.90660 A28 1.90595 0.00043 -0.00031 0.00288 0.00257 1.90852 A29 1.92754 0.00001 -0.00043 0.00077 0.00035 1.92789 A30 1.87596 0.00011 -0.00059 0.00177 0.00117 1.87713 D1 -0.39685 0.00011 -0.00017 0.00549 0.00533 -0.39152 D2 2.76848 0.00034 0.00406 0.01104 0.01510 2.78358 D3 -2.45618 -0.00029 0.00100 0.00113 0.00212 -2.45406 D4 0.70915 -0.00006 0.00523 0.00668 0.01190 0.72105 D5 1.72366 0.00009 0.00047 0.00260 0.00306 1.72672 D6 -1.39419 0.00032 0.00470 0.00815 0.01284 -1.38136 D7 -1.36372 0.00019 -0.00488 0.00196 -0.00293 -1.36664 D8 2.81606 0.00005 -0.00480 0.00036 -0.00444 2.81162 D9 0.76816 0.00013 -0.00499 0.00088 -0.00412 0.76404 D10 0.76816 0.00013 -0.00499 0.00088 -0.00412 0.76404 D11 -1.33525 -0.00001 -0.00491 -0.00072 -0.00564 -1.34089 D12 2.90004 0.00007 -0.00511 -0.00020 -0.00532 2.89472 D13 2.81606 0.00005 -0.00480 0.00036 -0.00444 2.81162 D14 0.71265 -0.00008 -0.00472 -0.00125 -0.00596 0.70669 D15 -1.33525 -0.00001 -0.00491 -0.00072 -0.00564 -1.34089 D16 -3.11214 -0.00020 0.00232 -0.00189 0.00043 -3.11170 D17 -0.00318 0.00089 0.00429 0.00706 0.01136 0.00818 D18 -1.09078 -0.00006 0.00289 -0.00347 -0.00058 -1.09135 D19 0.00479 -0.00043 -0.00207 -0.00766 -0.00974 -0.00495 D20 3.11375 0.00065 -0.00010 0.00129 0.00118 3.11493 D21 2.02615 -0.00029 -0.00150 -0.00924 -0.01075 2.01540 D22 0.82610 0.00029 -0.00362 0.00401 0.00041 0.82650 D23 -1.41922 0.00029 -0.00291 0.00794 0.00504 -1.41418 D24 2.90703 0.00009 -0.00323 0.00284 -0.00039 2.90664 D25 2.90701 0.00009 -0.00323 0.00284 -0.00039 2.90662 D26 0.66169 0.00009 -0.00252 0.00677 0.00425 0.66594 D27 -1.29525 -0.00012 -0.00284 0.00167 -0.00118 -1.29643 D28 -1.41922 0.00029 -0.00291 0.00794 0.00505 -1.41417 D29 2.61865 0.00029 -0.00219 0.01188 0.00968 2.62833 D30 0.66171 0.00009 -0.00252 0.00677 0.00425 0.66596 D31 -1.09073 -0.00006 0.00289 -0.00347 -0.00058 -1.09132 D32 2.02619 -0.00029 -0.00150 -0.00924 -0.01075 2.01543 D33 -0.00318 0.00089 0.00429 0.00706 0.01136 0.00818 D34 3.11375 0.00065 -0.00010 0.00129 0.00118 3.11493 D35 -3.11213 -0.00020 0.00232 -0.00189 0.00043 -3.11170 D36 0.00479 -0.00043 -0.00207 -0.00766 -0.00974 -0.00495 D37 1.72359 0.00009 0.00047 0.00260 0.00307 1.72666 D38 -2.45625 -0.00029 0.00100 0.00114 0.00213 -2.45412 D39 -0.39692 0.00011 -0.00016 0.00550 0.00533 -0.39158 D40 -1.39426 0.00032 0.00470 0.00815 0.01284 -1.38142 D41 0.70908 -0.00006 0.00523 0.00669 0.01190 0.72099 D42 2.76842 0.00034 0.00407 0.01105 0.01511 2.78352 Item Value Threshold Converged? Maximum Force 0.002087 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.021313 0.001800 NO RMS Displacement 0.005321 0.001200 NO Predicted change in Energy=-5.011842D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.116710 -0.708103 0.322207 2 6 0 -0.025749 -1.569248 -0.262190 3 6 0 1.147018 -1.786275 0.294838 4 1 0 -0.990670 -0.612764 1.394592 5 1 0 -2.078854 -1.178106 0.146294 6 1 0 1.897125 -2.388779 -0.181656 7 1 0 1.410714 -1.353329 1.241473 8 1 0 -0.245415 -2.000527 -1.224329 9 6 0 1.147832 1.785734 -0.294843 10 6 0 -0.025044 1.569285 0.262179 11 6 0 -1.116402 0.708623 -0.322194 12 1 0 1.411337 1.352620 -1.241455 13 1 0 1.898218 2.387906 0.181632 14 1 0 -2.078334 1.179054 -0.146262 15 1 0 -0.990427 0.613229 -1.394582 16 1 0 -0.244520 2.000710 1.224296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507743 0.000000 3 C 2.507523 1.316344 0.000000 4 H 1.083967 2.142629 2.675126 0.000000 5 H 1.085159 2.129576 3.286059 1.749858 0.000000 6 H 3.487371 2.091784 1.073647 3.738736 4.169136 7 H 2.765726 2.090705 1.073823 2.517643 3.661585 8 H 2.195744 1.077017 2.071868 3.056148 2.432382 9 C 3.424635 3.554471 3.620356 3.630452 4.403459 10 C 2.526229 3.182036 3.554516 2.641237 3.432160 11 C 1.556395 2.526227 3.424663 2.170076 2.169226 12 H 3.616993 3.400220 3.504672 4.071992 4.529002 13 H 4.323751 4.422408 4.242748 4.338314 5.341796 14 H 2.169226 3.432158 4.403480 2.601510 2.375245 15 H 2.170076 2.641235 3.630486 3.046728 2.601509 16 H 2.985321 3.873254 4.140233 2.723231 3.825145 6 7 8 9 10 6 H 0.000000 7 H 1.825938 0.000000 8 H 2.414204 3.040034 0.000000 9 C 4.242736 3.504724 4.140151 0.000000 10 C 4.422442 3.400308 3.873219 1.316345 0.000000 11 C 4.323772 3.617046 2.985291 2.507523 1.507745 12 H 3.918831 3.672478 3.740149 1.073823 2.090706 13 H 4.790480 3.918898 5.082345 1.073647 2.091785 14 H 5.341812 4.529042 3.825121 3.286074 2.129578 15 H 4.338341 4.072053 2.723187 2.675135 2.142631 16 H 5.082417 3.740277 4.691019 2.071870 1.077017 11 12 13 14 15 11 C 0.000000 12 H 2.765726 0.000000 13 H 3.487372 1.825938 0.000000 14 H 1.085158 3.661608 4.169148 0.000000 15 H 1.083968 2.517661 3.738743 1.749858 0.000000 16 H 2.195746 3.040035 2.414207 2.432369 3.056142 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721564 1.117751 -0.291400 2 6 0 1.556511 0.026600 0.329520 3 6 0 1.797070 -1.146210 -0.217662 4 1 0 0.672465 0.991737 -1.366898 5 1 0 1.183764 2.079792 -0.095397 6 1 0 2.378334 -1.896451 0.284323 7 1 0 1.405231 -1.409808 -1.182067 8 1 0 1.946006 0.246167 1.309342 9 6 0 -1.797019 -1.146255 0.217657 10 6 0 -1.556532 0.026578 -0.329511 11 6 0 -0.721596 1.117746 0.291398 12 1 0 -1.405127 -1.409859 1.182037 13 1 0 -2.378277 -1.896508 -0.284319 14 1 0 -1.183807 2.079780 0.095385 15 1 0 -0.672496 0.991744 1.366897 16 1 0 -1.946078 0.246152 -1.309310 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0737614 2.6473755 1.9549059 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6249037276 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\{Frozen second optimisation}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000486 0.000001 Ang= -0.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4723424. 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(RHF) = -231.690094848 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0017 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 -0.000115789 -0.001160144 0.001274134 2 6 0.001013054 -0.000815465 -0.000047892 3 6 -0.000588720 0.000691345 -0.000267372 4 1 0.000030898 -0.000012912 0.000103446 5 1 -0.000185381 0.000111082 -0.000229827 6 1 -0.000069360 -0.000044926 0.000128062 7 1 -0.000197410 -0.000976122 0.000476243 8 1 0.000112136 0.000045958 0.000062763 9 6 -0.000589925 -0.000690861 0.000267789 10 6 0.001013777 0.000814494 0.000047206 11 6 -0.000114725 0.001160577 -0.001273929 12 1 -0.000197026 0.000976237 -0.000476302 13 1 -0.000069350 0.000044886 -0.000127941 14 1 -0.000185418 -0.000110973 0.000229784 15 1 0.000030900 0.000012804 -0.000103457 16 1 0.000112339 -0.000045979 -0.000062707 ------------------------------------------------------------------- Cartesian Forces: Max 0.001274134 RMS 0.000537925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001587244 RMS 0.000326472 Search for a local minimum. Step number 13 out of a maximum of 98 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 11 12 13 DE= -8.29D-05 DEPred=-5.01D-05 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 5.07D-02 DXNew= 3.5400D+00 1.5207D-01 Trust test= 1.65D+00 RLast= 5.07D-02 DXMaxT set to 2.10D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 0 0 DSYEVD-2 returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 6353639 trying DSYEV. Eigenvalues --- 0.00281 0.00877 0.01535 0.01946 0.02092 Eigenvalues --- 0.02821 0.03689 0.03726 0.04279 0.05020 Eigenvalues --- 0.05405 0.05558 0.06029 0.06245 0.07154 Eigenvalues --- 0.07543 0.08302 0.09188 0.09514 0.10092 Eigenvalues --- 0.10517 0.12741 0.13700 0.15306 0.15440 Eigenvalues --- 0.16001 0.21797 0.24972 0.29966 0.36244 Eigenvalues --- 0.36253 0.36310 0.36438 0.36483 0.36502 Eigenvalues --- 0.36505 0.36518 0.36535 0.36940 0.42727 Eigenvalues --- 0.45625 0.89788 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-3.53195764D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.92997 -1.94774 0.02961 -0.01184 Iteration 1 RMS(Cart)= 0.02063328 RMS(Int)= 0.00021857 Iteration 2 RMS(Cart)= 0.00023524 RMS(Int)= 0.00004621 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84922 0.00034 0.00289 -0.00036 0.00253 2.85175 R2 2.04840 0.00010 -0.00072 0.00045 -0.00027 2.04814 R3 2.05065 0.00015 0.00043 -0.00013 0.00030 2.05095 R4 2.94116 0.00159 0.00652 0.00006 0.00660 2.94776 R5 2.48753 -0.00090 -0.00148 0.00036 -0.00110 2.48643 R6 2.03527 -0.00010 -0.00038 0.00005 -0.00033 2.03493 R7 2.02890 -0.00008 -0.00014 -0.00006 -0.00021 2.02869 R8 2.02923 -0.00002 -0.00007 0.00010 0.00003 2.02926 R9 6.84148 0.00096 0.02028 0.05654 0.07680 6.91828 R10 2.48753 -0.00090 -0.00147 0.00035 -0.00110 2.48643 R11 2.02923 -0.00002 -0.00007 0.00010 0.00003 2.02926 R12 2.02890 -0.00008 -0.00014 -0.00006 -0.00021 2.02869 R13 2.84922 0.00034 0.00289 -0.00036 0.00252 2.85175 R14 2.03527 -0.00010 -0.00038 0.00005 -0.00033 2.03493 R15 2.05065 0.00015 0.00043 -0.00013 0.00030 2.05095 R16 2.04840 0.00010 -0.00072 0.00045 -0.00027 2.04813 A1 1.92789 -0.00007 0.00082 -0.00036 0.00044 1.92834 A2 1.90852 0.00021 0.00505 -0.00311 0.00197 1.91049 A3 1.93828 -0.00011 -0.00209 0.00067 -0.00145 1.93683 A4 1.87713 0.00006 0.00239 0.00052 0.00290 1.88003 A5 1.90660 0.00018 -0.00300 0.00220 -0.00078 1.90582 A6 1.90425 -0.00027 -0.00308 0.00008 -0.00299 1.90126 A7 2.18316 -0.00010 -0.00090 -0.00070 -0.00165 2.18150 A8 2.01240 0.00013 -0.00059 0.00020 -0.00045 2.01195 A9 2.08716 -0.00003 0.00103 0.00062 0.00161 2.08877 A10 2.12606 -0.00017 -0.00039 0.00052 0.00008 2.12614 A11 2.12392 0.00039 -0.00034 -0.00061 -0.00103 2.12290 A12 1.33729 -0.00002 -0.00263 -0.01181 -0.01448 1.32281 A13 2.03301 -0.00020 0.00117 0.00017 0.00114 2.03415 A14 2.07286 -0.00005 -0.00043 0.00268 0.00228 2.07514 A15 1.31371 0.00075 0.01855 0.01334 0.03185 1.34556 A16 1.33732 -0.00002 -0.00263 -0.01181 -0.01449 1.32283 A17 1.31366 0.00075 0.01855 0.01335 0.03186 1.34552 A18 2.07287 -0.00005 -0.00043 0.00268 0.00227 2.07515 A19 2.12392 0.00039 -0.00033 -0.00061 -0.00103 2.12290 A20 2.12606 -0.00017 -0.00039 0.00052 0.00008 2.12614 A21 2.03301 -0.00020 0.00117 0.00017 0.00114 2.03415 A22 2.18315 -0.00010 -0.00090 -0.00070 -0.00165 2.18150 A23 2.08716 -0.00003 0.00103 0.00062 0.00161 2.08877 A24 2.01240 0.00013 -0.00060 0.00020 -0.00044 2.01195 A25 1.93829 -0.00011 -0.00209 0.00067 -0.00145 1.93683 A26 1.90425 -0.00027 -0.00307 0.00008 -0.00299 1.90126 A27 1.90660 0.00018 -0.00300 0.00220 -0.00078 1.90582 A28 1.90852 0.00021 0.00505 -0.00311 0.00197 1.91049 A29 1.92789 -0.00007 0.00082 -0.00036 0.00044 1.92833 A30 1.87713 0.00006 0.00239 0.00052 0.00290 1.88003 D1 -0.39152 0.00006 0.01095 0.01156 0.02253 -0.36899 D2 2.78358 0.00011 0.02910 0.00745 0.03657 2.82015 D3 -2.45406 -0.00009 0.00446 0.01304 0.01750 -2.43656 D4 0.72105 -0.00005 0.02260 0.00893 0.03154 0.75259 D5 1.72672 0.00017 0.00631 0.01455 0.02086 1.74758 D6 -1.38136 0.00022 0.02445 0.01044 0.03490 -1.34646 D7 -1.36664 0.00011 -0.00554 -0.00225 -0.00776 -1.37440 D8 2.81162 0.00009 -0.00850 0.00113 -0.00735 2.80427 D9 0.76404 0.00007 -0.00791 -0.00079 -0.00868 0.75536 D10 0.76404 0.00007 -0.00790 -0.00079 -0.00868 0.75536 D11 -1.34089 0.00005 -0.01087 0.00260 -0.00827 -1.34916 D12 2.89472 0.00003 -0.01028 0.00068 -0.00960 2.88512 D13 2.81162 0.00009 -0.00850 0.00113 -0.00735 2.80427 D14 0.70669 0.00007 -0.01147 0.00452 -0.00694 0.69975 D15 -1.34089 0.00005 -0.01087 0.00260 -0.00827 -1.34916 D16 -3.11170 -0.00010 0.00052 -0.00495 -0.00441 -3.11611 D17 0.00818 0.00057 0.02091 -0.00033 0.02059 0.02877 D18 -1.09135 -0.00017 -0.00151 -0.00856 -0.00998 -1.10134 D19 -0.00495 -0.00014 -0.01837 -0.00069 -0.01906 -0.02401 D20 3.11493 0.00053 0.00202 0.00394 0.00594 3.12087 D21 2.01540 -0.00022 -0.02040 -0.00430 -0.02464 1.99076 D22 0.82650 0.00033 0.00095 0.00990 0.01089 0.83739 D23 -1.41418 0.00025 0.00953 0.01125 0.02083 -1.39335 D24 2.90664 0.00011 -0.00081 0.00473 0.00388 2.91052 D25 2.90662 0.00011 -0.00081 0.00473 0.00389 2.91051 D26 0.66594 0.00004 0.00777 0.00608 0.01383 0.67977 D27 -1.29643 -0.00010 -0.00257 -0.00044 -0.00311 -1.29954 D28 -1.41417 0.00025 0.00953 0.01124 0.02083 -1.39334 D29 2.62833 0.00018 0.01811 0.01259 0.03078 2.65911 D30 0.66596 0.00004 0.00777 0.00607 0.01383 0.67979 D31 -1.09132 -0.00017 -0.00151 -0.00857 -0.00999 -1.10131 D32 2.01543 -0.00022 -0.02040 -0.00430 -0.02464 1.99079 D33 0.00818 0.00057 0.02091 -0.00033 0.02059 0.02877 D34 3.11493 0.00053 0.00202 0.00394 0.00594 3.12087 D35 -3.11170 -0.00010 0.00052 -0.00496 -0.00441 -3.11611 D36 -0.00495 -0.00014 -0.01836 -0.00069 -0.01906 -0.02401 D37 1.72666 0.00017 0.00631 0.01455 0.02088 1.74754 D38 -2.45412 -0.00009 0.00447 0.01305 0.01752 -2.43660 D39 -0.39158 0.00006 0.01096 0.01157 0.02254 -0.36904 D40 -1.38142 0.00022 0.02446 0.01044 0.03492 -1.34650 D41 0.72099 -0.00005 0.02261 0.00894 0.03156 0.75254 D42 2.78352 0.00011 0.02911 0.00746 0.03658 2.82010 Item Value Threshold Converged? Maximum Force 0.001587 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.087371 0.001800 NO RMS Displacement 0.020652 0.001200 NO Predicted change in Energy=-1.151241D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.112257 -0.708287 0.326004 2 6 0 -0.023181 -1.572842 -0.260322 3 6 0 1.142098 -1.805211 0.304796 4 1 0 -0.981327 -0.607730 1.397183 5 1 0 -2.076760 -1.175082 0.153526 6 1 0 1.890305 -2.411591 -0.169518 7 1 0 1.392255 -1.399541 1.267075 8 1 0 -0.233700 -1.979678 -1.234874 9 6 0 1.142920 1.804677 -0.304803 10 6 0 -0.022471 1.572873 0.260314 11 6 0 -1.111946 0.708805 -0.325992 12 1 0 1.392896 1.398855 -1.267065 13 1 0 1.891407 2.410723 0.169497 14 1 0 -2.076236 1.176032 -0.153498 15 1 0 -0.981079 0.608188 -1.397173 16 1 0 -0.232807 1.979841 1.234850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509079 0.000000 3 C 2.507151 1.315761 0.000000 4 H 1.083826 2.144017 2.671367 0.000000 5 H 1.085317 2.132293 3.283442 1.751727 0.000000 6 H 3.487430 2.091213 1.073539 3.735604 4.167843 7 H 2.763336 2.089601 1.073838 2.505550 3.650266 8 H 2.196505 1.076841 2.072159 3.060868 2.443747 9 C 3.434928 3.573430 3.660997 3.637153 4.410824 10 C 2.528960 3.188508 3.573464 2.639489 3.432603 11 C 1.559888 2.528960 3.434950 2.172477 2.170215 12 H 3.640565 3.442352 3.577665 4.094086 4.547719 13 H 4.332980 4.440628 4.284141 4.344061 5.348327 14 H 2.170216 3.432602 4.410841 2.604850 2.371076 15 H 2.172477 2.639487 3.637179 3.047439 2.604849 16 H 2.970769 3.860186 4.133035 2.698547 3.810901 6 7 8 9 10 6 H 0.000000 7 H 1.826500 0.000000 8 H 2.415146 3.039743 0.000000 9 C 4.284134 3.577706 4.132972 0.000000 10 C 4.440655 3.442421 3.860158 1.315760 0.000000 11 C 4.332998 3.640605 2.970745 2.507150 1.509080 12 H 3.996439 3.775300 3.749845 1.073838 2.089601 13 H 4.834216 3.996491 5.075821 1.073539 2.091212 14 H 5.348341 4.547750 3.810882 3.283451 2.132293 15 H 4.344082 4.094131 2.698512 2.671372 2.144017 16 H 5.075877 3.749945 4.666618 2.072157 1.076840 11 12 13 14 15 11 C 0.000000 12 H 2.763335 0.000000 13 H 3.487429 1.826499 0.000000 14 H 1.085316 3.650283 4.167851 0.000000 15 H 1.083826 2.505562 3.735607 1.751726 0.000000 16 H 2.196507 3.039742 2.415144 2.443737 3.060864 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723724 1.113754 -0.290721 2 6 0 1.558127 0.024485 0.337440 3 6 0 1.817780 -1.140841 -0.215572 4 1 0 0.675996 0.982852 -1.365554 5 1 0 1.181672 2.078154 -0.095455 6 1 0 2.399910 -1.889184 0.288008 7 1 0 1.459922 -1.390904 -1.196660 8 1 0 1.916536 0.234910 1.330843 9 6 0 -1.817742 -1.140875 0.215567 10 6 0 -1.558142 0.024468 -0.337433 11 6 0 -0.723749 1.113750 0.290719 12 1 0 -1.459841 -1.390946 1.196638 13 1 0 -2.399866 -1.889226 -0.288006 14 1 0 -1.181706 2.078144 0.095448 15 1 0 -0.676018 0.982855 1.365553 16 1 0 -1.916593 0.234899 -1.330819 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0970552 2.6122974 1.9432488 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3230151545 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\{Frozen second optimisation}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.002271 0.000001 Ang= 0.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4723394. 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(RHF) = -231.690254762 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0018 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 0.000288817 -0.000293928 -0.000167339 2 6 0.000339477 0.001447866 -0.000370615 3 6 -0.000979581 -0.001230559 0.000911996 4 1 -0.000108973 -0.000211524 0.000156245 5 1 0.000031403 -0.000093643 -0.000044875 6 1 0.000285718 0.000480173 -0.000097107 7 1 0.000237787 -0.000412580 0.000130891 8 1 -0.000094930 -0.000399211 0.000168307 9 6 -0.000978211 0.001231086 -0.000912150 10 6 0.000338273 -0.001448063 0.000370884 11 6 0.000289186 0.000293819 0.000167487 12 1 0.000237887 0.000412613 -0.000131002 13 1 0.000285510 -0.000480293 0.000097076 14 1 0.000031411 0.000093586 0.000044807 15 1 -0.000108953 0.000211530 -0.000156349 16 1 -0.000094821 0.000399129 -0.000168256 ------------------------------------------------------------------- Cartesian Forces: Max 0.001448063 RMS 0.000528633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000723857 RMS 0.000223954 Search for a local minimum. Step number 14 out of a maximum of 98 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 11 12 13 14 DE= -1.60D-04 DEPred=-1.15D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 3.5400D+00 4.6605D-01 Trust test= 1.39D+00 RLast= 1.55D-01 DXMaxT set to 2.10D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00254 0.00539 0.01577 0.02093 0.02300 Eigenvalues --- 0.02840 0.03297 0.03739 0.04262 0.05022 Eigenvalues --- 0.05428 0.05528 0.06098 0.06688 0.07083 Eigenvalues --- 0.07567 0.08209 0.09185 0.09491 0.10092 Eigenvalues --- 0.10753 0.12733 0.13663 0.15236 0.15628 Eigenvalues --- 0.16001 0.21801 0.24196 0.33443 0.36244 Eigenvalues --- 0.36253 0.36304 0.36483 0.36495 0.36502 Eigenvalues --- 0.36510 0.36518 0.36625 0.36943 0.42764 Eigenvalues --- 0.45626 0.89773 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.93791851D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.19122 -2.35599 1.09646 0.07798 -0.00967 Iteration 1 RMS(Cart)= 0.02939368 RMS(Int)= 0.00035571 Iteration 2 RMS(Cart)= 0.00042000 RMS(Int)= 0.00014300 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00014300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85175 -0.00059 0.00089 0.00085 0.00166 2.85341 R2 2.04814 0.00012 0.00011 -0.00032 -0.00021 2.04792 R3 2.05095 0.00002 0.00006 0.00056 0.00062 2.05157 R4 2.94776 0.00016 0.00586 -0.00309 0.00289 2.95065 R5 2.48643 -0.00009 -0.00058 -0.00046 -0.00093 2.48550 R6 2.03493 0.00002 -0.00020 -0.00008 -0.00029 2.03465 R7 2.02869 -0.00003 -0.00026 0.00012 -0.00014 2.02856 R8 2.02926 0.00002 0.00011 0.00004 0.00015 2.02941 R9 6.91828 0.00072 0.07706 0.05404 0.13103 7.04931 R10 2.48643 -0.00009 -0.00059 -0.00044 -0.00092 2.48551 R11 2.02926 0.00002 0.00011 0.00004 0.00015 2.02941 R12 2.02869 -0.00003 -0.00026 0.00012 -0.00014 2.02856 R13 2.85175 -0.00059 0.00089 0.00085 0.00166 2.85341 R14 2.03493 0.00002 -0.00020 -0.00008 -0.00029 2.03465 R15 2.05095 0.00002 0.00006 0.00056 0.00062 2.05157 R16 2.04813 0.00012 0.00011 -0.00032 -0.00021 2.04792 A1 1.92834 -0.00023 0.00036 -0.00092 -0.00069 1.92764 A2 1.91049 0.00004 -0.00047 0.00208 0.00176 1.91225 A3 1.93683 0.00009 -0.00034 0.00248 0.00211 1.93895 A4 1.88003 -0.00005 0.00244 -0.00108 0.00136 1.88139 A5 1.90582 0.00022 0.00023 -0.00096 -0.00062 1.90520 A6 1.90126 -0.00007 -0.00218 -0.00173 -0.00401 1.89724 A7 2.18150 -0.00001 -0.00164 0.00166 -0.00008 2.18142 A8 2.01195 0.00010 0.00022 -0.00041 -0.00006 2.01189 A9 2.08877 -0.00007 0.00112 -0.00111 0.00016 2.08892 A10 2.12614 -0.00003 0.00020 -0.00004 0.00008 2.12622 A11 2.12290 0.00029 -0.00094 0.00130 0.00064 2.12354 A12 1.32281 -0.00032 -0.01603 -0.01224 -0.02836 1.29445 A13 2.03415 -0.00026 0.00065 -0.00125 -0.00083 2.03332 A14 2.07514 -0.00032 0.00282 -0.00150 0.00142 2.07656 A15 1.34556 0.00053 0.02614 0.01278 0.03867 1.38422 A16 1.32283 -0.00032 -0.01603 -0.01225 -0.02837 1.29446 A17 1.34552 0.00053 0.02615 0.01278 0.03868 1.38420 A18 2.07515 -0.00032 0.00282 -0.00150 0.00141 2.07656 A19 2.12290 0.00029 -0.00094 0.00130 0.00064 2.12354 A20 2.12614 -0.00003 0.00019 -0.00004 0.00008 2.12622 A21 2.03415 -0.00026 0.00066 -0.00125 -0.00083 2.03331 A22 2.18150 -0.00001 -0.00163 0.00166 -0.00008 2.18142 A23 2.08877 -0.00007 0.00112 -0.00111 0.00016 2.08892 A24 2.01195 0.00010 0.00022 -0.00041 -0.00006 2.01189 A25 1.93683 0.00009 -0.00034 0.00248 0.00211 1.93895 A26 1.90126 -0.00007 -0.00218 -0.00173 -0.00401 1.89725 A27 1.90582 0.00022 0.00023 -0.00096 -0.00062 1.90520 A28 1.91049 0.00004 -0.00047 0.00209 0.00176 1.91225 A29 1.92833 -0.00023 0.00036 -0.00092 -0.00069 1.92764 A30 1.88003 -0.00005 0.00244 -0.00108 0.00136 1.88139 D1 -0.36899 0.00006 0.02057 0.01213 0.03278 -0.33622 D2 2.82015 -0.00019 0.02336 0.00890 0.03238 2.85253 D3 -2.43656 0.00024 0.01764 0.01272 0.03044 -2.40612 D4 0.75259 -0.00001 0.02043 0.00949 0.03004 0.78263 D5 1.74758 0.00025 0.02088 0.01195 0.03295 1.78053 D6 -1.34646 0.00000 0.02367 0.00872 0.03255 -1.31391 D7 -1.37440 0.00023 -0.00272 0.00565 0.00319 -1.37122 D8 2.80427 0.00017 -0.00050 0.00264 0.00228 2.80655 D9 0.75536 0.00015 -0.00233 0.00546 0.00328 0.75864 D10 0.75536 0.00015 -0.00233 0.00547 0.00328 0.75864 D11 -1.34916 0.00009 -0.00011 0.00245 0.00238 -1.34678 D12 2.88512 0.00007 -0.00194 0.00528 0.00338 2.88850 D13 2.80427 0.00017 -0.00050 0.00264 0.00229 2.80655 D14 0.69975 0.00011 0.00171 -0.00037 0.00138 0.70113 D15 -1.34916 0.00009 -0.00011 0.00245 0.00238 -1.34678 D16 -3.11611 0.00020 -0.00717 -0.00099 -0.00810 -3.12421 D17 0.02877 -0.00007 0.00877 -0.00355 0.00524 0.03401 D18 -1.10134 -0.00035 -0.01299 -0.00969 -0.02230 -1.12364 D19 -0.02401 0.00047 -0.01013 0.00240 -0.00769 -0.03170 D20 3.12087 0.00019 0.00582 -0.00017 0.00565 3.12652 D21 1.99076 -0.00009 -0.01594 -0.00631 -0.02189 1.96887 D22 0.83739 0.00035 0.01479 0.01079 0.02536 0.86275 D23 -1.39335 0.00013 0.02087 0.00971 0.03062 -1.36273 D24 2.91052 0.00016 0.00718 0.00471 0.01173 2.92225 D25 2.91051 0.00016 0.00719 0.00471 0.01174 2.92225 D26 0.67977 -0.00005 0.01326 0.00363 0.01700 0.69677 D27 -1.29954 -0.00002 -0.00042 -0.00138 -0.00189 -1.30143 D28 -1.39334 0.00013 0.02087 0.00972 0.03062 -1.36272 D29 2.65911 -0.00008 0.02694 0.00864 0.03588 2.69499 D30 0.67979 -0.00005 0.01326 0.00363 0.01699 0.69679 D31 -1.10131 -0.00035 -0.01300 -0.00969 -0.02231 -1.12362 D32 1.99079 -0.00009 -0.01595 -0.00631 -0.02190 1.96889 D33 0.02877 -0.00007 0.00877 -0.00355 0.00524 0.03401 D34 3.12087 0.00019 0.00582 -0.00017 0.00565 3.12652 D35 -3.11611 0.00020 -0.00717 -0.00098 -0.00810 -3.12421 D36 -0.02401 0.00047 -0.01012 0.00240 -0.00769 -0.03170 D37 1.74754 0.00025 0.02090 0.01195 0.03296 1.78050 D38 -2.43660 0.00024 0.01765 0.01272 0.03045 -2.40615 D39 -0.36904 0.00006 0.02058 0.01213 0.03279 -0.33625 D40 -1.34650 0.00000 0.02368 0.00872 0.03257 -1.31394 D41 0.75254 -0.00001 0.02044 0.00950 0.03006 0.78260 D42 2.82010 -0.00019 0.02337 0.00890 0.03240 2.85250 Item Value Threshold Converged? Maximum Force 0.000724 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.118221 0.001800 NO RMS Displacement 0.029427 0.001200 NO Predicted change in Energy=-6.454404D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.106342 -0.709474 0.325256 2 6 0 -0.016094 -1.575332 -0.259231 3 6 0 1.133296 -1.837043 0.324162 4 1 0 -0.977114 -0.609783 1.396610 5 1 0 -2.072213 -1.172877 0.149256 6 1 0 1.880329 -2.448231 -0.145649 7 1 0 1.367072 -1.462071 1.302961 8 1 0 -0.211540 -1.956132 -1.247184 9 6 0 1.134136 1.836520 -0.324172 10 6 0 -0.015382 1.575354 0.259226 11 6 0 -1.106028 0.709987 -0.325243 12 1 0 1.367744 1.461415 -1.302960 13 1 0 1.881452 2.447368 0.145630 14 1 0 -2.071688 1.173825 -0.149233 15 1 0 -0.976857 0.610236 -1.396599 16 1 0 -0.210654 1.956267 1.247170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509959 0.000000 3 C 2.507468 1.315271 0.000000 4 H 1.083715 2.144214 2.666485 0.000000 5 H 1.085644 2.134586 3.278261 1.752772 0.000000 6 H 3.487869 2.090759 1.073467 3.731412 4.163662 7 H 2.764071 2.089598 1.073919 2.496072 3.639141 8 H 2.197133 1.076689 2.071689 3.064051 2.454717 9 C 3.453054 3.601108 3.730336 3.660992 4.422813 10 C 2.532784 3.193058 3.601130 2.644503 3.434446 11 C 1.561416 2.532785 3.453066 2.173290 2.168834 12 H 3.672185 3.496600 3.685419 4.132299 4.569653 13 H 4.350268 4.466174 4.352907 4.368355 5.360751 14 H 2.168836 3.434448 4.422822 2.601726 2.365609 15 H 2.173289 2.644500 3.661003 3.048026 2.601724 16 H 2.959453 3.844384 4.128844 2.682239 3.802941 6 7 8 9 10 6 H 0.000000 7 H 1.826038 0.000000 8 H 2.414841 3.039630 0.000000 9 C 4.352903 3.685447 4.128802 0.000000 10 C 4.466193 3.496643 3.844365 1.315276 0.000000 11 C 4.350279 3.672208 2.959439 2.507471 1.509958 12 H 4.109433 3.916324 3.765219 1.073919 2.089603 13 H 4.904257 4.109467 5.070638 1.073467 2.090763 14 H 5.360759 4.569670 3.802931 3.278272 2.134586 15 H 4.368365 4.132322 2.682216 2.666489 2.144211 16 H 5.070676 3.765285 4.639900 2.071693 1.076689 11 12 13 14 15 11 C 0.000000 12 H 2.764076 0.000000 13 H 3.487872 1.826037 0.000000 14 H 1.085644 3.639159 4.163672 0.000000 15 H 1.083715 2.496082 3.731414 1.752772 0.000000 16 H 2.197133 3.039635 2.414845 2.454711 3.064047 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727535 1.108752 -0.283173 2 6 0 1.557475 0.018307 0.350943 3 6 0 1.852611 -1.131138 -0.216163 4 1 0 0.690660 0.979553 -1.358527 5 1 0 1.180064 2.074518 -0.080348 6 1 0 2.435102 -1.878311 0.288584 7 1 0 1.535488 -1.364824 -1.215225 8 1 0 1.879872 0.213661 1.359485 9 6 0 -1.852589 -1.131161 0.216159 10 6 0 -1.557486 0.018302 -0.350939 11 6 0 -0.727549 1.108751 0.283174 12 1 0 -1.535437 -1.364859 1.215209 13 1 0 -2.435074 -1.878338 -0.288587 14 1 0 -1.180081 2.074515 0.080349 15 1 0 -0.690672 0.979551 1.358527 16 1 0 -1.879909 0.213665 -1.359471 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1365792 2.5589698 1.9239459 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8888235205 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\{Frozen second optimisation}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.003493 0.000002 Ang= -0.40 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4723224. 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(RHF) = -231.690421289 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0018 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 0.000581865 0.000433952 -0.000927720 2 6 -0.000437803 0.002411499 -0.000387635 3 6 -0.000913329 -0.002127551 0.001523310 4 1 -0.000194353 -0.000329659 0.000272691 5 1 0.000364520 -0.000376180 0.000073157 6 1 0.000488931 0.000789494 -0.000283302 7 1 0.000338893 -0.000041399 -0.000012146 8 1 -0.000228884 -0.000496922 0.000086681 9 6 -0.000917394 0.002126347 -0.001520137 10 6 -0.000433130 -0.002409561 0.000385219 11 6 0.000582012 -0.000434399 0.000927177 12 1 0.000338363 0.000041352 0.000012131 13 1 0.000488252 -0.000789562 0.000283390 14 1 0.000364834 0.000375874 -0.000073108 15 1 -0.000194456 0.000329642 -0.000272837 16 1 -0.000228321 0.000497075 -0.000086868 ------------------------------------------------------------------- Cartesian Forces: Max 0.002411499 RMS 0.000843620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001257227 RMS 0.000330191 Search for a local minimum. Step number 15 out of a maximum of 98 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 11 12 13 14 15 DE= -1.67D-04 DEPred=-6.45D-05 R= 2.58D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 3.5400D+00 6.0817D-01 Trust test= 2.58D+00 RLast= 2.03D-01 DXMaxT set to 2.10D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00145 0.00333 0.01566 0.02093 0.02205 Eigenvalues --- 0.02857 0.03082 0.03719 0.04173 0.04995 Eigenvalues --- 0.05447 0.05528 0.06159 0.06416 0.07038 Eigenvalues --- 0.07583 0.08532 0.09437 0.09501 0.10148 Eigenvalues --- 0.11140 0.12757 0.13465 0.15167 0.15695 Eigenvalues --- 0.16000 0.21802 0.24237 0.35828 0.36244 Eigenvalues --- 0.36253 0.36304 0.36483 0.36500 0.36502 Eigenvalues --- 0.36518 0.36518 0.36799 0.42372 0.42797 Eigenvalues --- 0.45629 0.91770 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.05864510D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.55258 -2.04301 -3.64647 3.20737 -0.07048 Iteration 1 RMS(Cart)= 0.06536038 RMS(Int)= 0.01703113 Iteration 2 RMS(Cart)= 0.02410860 RMS(Int)= 0.00113039 Iteration 3 RMS(Cart)= 0.00011254 RMS(Int)= 0.00112843 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00112843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85341 -0.00126 0.00057 -0.00082 -0.00084 2.85257 R2 2.04792 0.00022 0.00052 0.00001 0.00052 2.04845 R3 2.05157 -0.00018 0.00101 -0.00022 0.00079 2.05236 R4 2.95065 -0.00055 0.00012 0.00058 0.00165 2.95229 R5 2.48550 0.00051 -0.00054 0.00022 0.00064 2.48615 R6 2.03465 0.00014 -0.00022 0.00030 0.00008 2.03472 R7 2.02856 0.00001 -0.00018 0.00014 -0.00004 2.02852 R8 2.02941 0.00005 0.00051 0.00021 0.00072 2.03013 R9 7.04931 0.00039 0.34654 0.02038 0.36635 7.41566 R10 2.48551 0.00051 -0.00053 0.00019 0.00063 2.48614 R11 2.02941 0.00005 0.00051 0.00021 0.00072 2.03013 R12 2.02856 0.00001 -0.00018 0.00014 -0.00004 2.02852 R13 2.85341 -0.00126 0.00057 -0.00082 -0.00084 2.85256 R14 2.03465 0.00014 -0.00022 0.00030 0.00008 2.03472 R15 2.05157 -0.00018 0.00101 -0.00022 0.00079 2.05236 R16 2.04792 0.00022 0.00052 0.00001 0.00052 2.04845 A1 1.92764 -0.00025 -0.00281 0.00142 -0.00240 1.92525 A2 1.91225 -0.00025 -0.00269 -0.00112 -0.00249 1.90976 A3 1.93895 0.00016 0.00747 0.00156 0.00853 1.94748 A4 1.88139 -0.00013 0.00098 -0.00125 -0.00030 1.88109 A5 1.90520 0.00026 0.00295 -0.00135 0.00255 1.90775 A6 1.89724 0.00020 -0.00622 0.00065 -0.00624 1.89100 A7 2.18142 -0.00002 0.00085 0.00009 0.00004 2.18147 A8 2.01189 0.00003 0.00025 -0.00042 0.00032 2.01221 A9 2.08892 0.00001 -0.00056 0.00019 0.00022 2.08914 A10 2.12622 0.00005 0.00072 -0.00010 -0.00047 2.12575 A11 2.12354 0.00017 0.00186 -0.00013 0.00424 2.12778 A12 1.29445 -0.00043 -0.07588 -0.00814 -0.08476 1.20968 A13 2.03332 -0.00020 -0.00349 0.00029 -0.00391 2.02940 A14 2.07656 -0.00050 0.00588 -0.01156 -0.00483 2.07172 A15 1.38422 0.00035 0.08460 0.01547 0.09832 1.48254 A16 1.29446 -0.00043 -0.07590 -0.00814 -0.08478 1.20968 A17 1.38420 0.00035 0.08462 0.01547 0.09835 1.48255 A18 2.07656 -0.00050 0.00587 -0.01156 -0.00484 2.07172 A19 2.12354 0.00017 0.00186 -0.00014 0.00424 2.12778 A20 2.12622 0.00005 0.00072 -0.00010 -0.00048 2.12575 A21 2.03331 -0.00020 -0.00349 0.00029 -0.00391 2.02941 A22 2.18142 -0.00002 0.00085 0.00009 0.00004 2.18147 A23 2.08892 0.00001 -0.00056 0.00018 0.00022 2.08914 A24 2.01189 0.00003 0.00025 -0.00042 0.00033 2.01222 A25 1.93895 0.00016 0.00747 0.00156 0.00854 1.94748 A26 1.89725 0.00020 -0.00622 0.00065 -0.00624 1.89100 A27 1.90520 0.00026 0.00295 -0.00134 0.00255 1.90775 A28 1.91225 -0.00025 -0.00268 -0.00113 -0.00249 1.90976 A29 1.92764 -0.00025 -0.00281 0.00142 -0.00239 1.92525 A30 1.88139 -0.00013 0.00098 -0.00125 -0.00030 1.88109 D1 -0.33622 0.00000 0.07922 0.00633 0.08621 -0.25001 D2 2.85253 -0.00033 0.05727 0.00993 0.06823 2.92076 D3 -2.40612 0.00046 0.08129 0.00769 0.08956 -2.31656 D4 0.78263 0.00013 0.05934 0.01130 0.07158 0.85420 D5 1.78053 0.00027 0.08606 0.00663 0.09356 1.87409 D6 -1.31391 -0.00006 0.06411 0.01024 0.07558 -1.23833 D7 -1.37122 0.00012 0.00938 0.01285 0.02427 -1.34694 D8 2.80655 0.00019 0.01207 0.01286 0.02614 2.83269 D9 0.75864 0.00009 0.01272 0.01474 0.02861 0.78725 D10 0.75864 0.00009 0.01272 0.01474 0.02860 0.78725 D11 -1.34678 0.00017 0.01541 0.01475 0.03047 -1.31631 D12 2.88850 0.00006 0.01607 0.01663 0.03294 2.92143 D13 2.80655 0.00019 0.01207 0.01285 0.02613 2.83269 D14 0.70113 0.00027 0.01476 0.01286 0.02800 0.72913 D15 -1.34678 0.00017 0.01541 0.01475 0.03047 -1.31631 D16 -3.12421 0.00044 -0.02276 0.00659 -0.01565 -3.13986 D17 0.03401 -0.00037 -0.00952 0.00233 -0.00693 0.02708 D18 -1.12364 -0.00039 -0.05831 -0.01152 -0.06657 -1.19021 D19 -0.03170 0.00078 0.00006 0.00283 0.00307 -0.02863 D20 3.12652 -0.00003 0.01329 -0.00144 0.01179 3.13831 D21 1.96887 -0.00005 -0.03549 -0.01528 -0.04785 1.92102 D22 0.86275 0.00028 0.06619 0.01320 0.07712 0.93987 D23 -1.36273 0.00007 0.07021 0.01742 0.08744 -1.27529 D24 2.92225 0.00014 0.03033 0.00952 0.03883 2.96108 D25 2.92225 0.00014 0.03034 0.00952 0.03884 2.96109 D26 0.69677 -0.00007 0.03437 0.01374 0.04915 0.74592 D27 -1.30143 0.00000 -0.00551 0.00584 0.00055 -1.30089 D28 -1.36272 0.00007 0.07021 0.01741 0.08743 -1.27529 D29 2.69499 -0.00014 0.07423 0.02163 0.09774 2.79273 D30 0.69679 -0.00007 0.03436 0.01373 0.04913 0.74592 D31 -1.12362 -0.00039 -0.05833 -0.01153 -0.06660 -1.19022 D32 1.96889 -0.00005 -0.03551 -0.01529 -0.04787 1.92101 D33 0.03401 -0.00037 -0.00952 0.00233 -0.00693 0.02708 D34 3.12652 -0.00003 0.01329 -0.00143 0.01179 3.13831 D35 -3.12421 0.00044 -0.02275 0.00658 -0.01565 -3.13986 D36 -0.03170 0.00078 0.00006 0.00282 0.00307 -0.02863 D37 1.78050 0.00027 0.08610 0.00664 0.09361 1.87410 D38 -2.40615 0.00046 0.08133 0.00770 0.08960 -2.31655 D39 -0.33625 0.00000 0.07925 0.00634 0.08625 -0.24999 D40 -1.31394 -0.00006 0.06415 0.01024 0.07562 -1.23832 D41 0.78260 0.00013 0.05938 0.01130 0.07161 0.85421 D42 2.85250 -0.00033 0.05731 0.00993 0.06827 2.92077 Item Value Threshold Converged? Maximum Force 0.001257 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.310186 0.001800 NO RMS Displacement 0.080541 0.001200 NO Predicted change in Energy=-7.267906D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.089420 -0.712993 0.318542 2 6 0 0.007581 -1.577248 -0.254417 3 6 0 1.104848 -1.924625 0.382898 4 1 0 -0.977010 -0.625595 1.393142 5 1 0 -2.052638 -1.174787 0.122348 6 1 0 1.854015 -2.541660 -0.075693 7 1 0 1.290639 -1.626137 1.398036 8 1 0 -0.140722 -1.893771 -1.272830 9 6 0 1.105724 1.924125 -0.382906 10 6 0 0.008309 1.577245 0.254418 11 6 0 -1.089093 0.713497 -0.318535 12 1 0 1.291368 1.625558 -1.398048 13 1 0 1.855177 2.540813 0.075683 14 1 0 -2.052097 1.175735 -0.122336 15 1 0 -0.976728 0.626045 -1.393134 16 1 0 -0.139836 1.893830 1.272834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509514 0.000000 3 C 2.507390 1.315612 0.000000 4 H 1.083992 2.142315 2.653716 0.000000 5 H 1.086064 2.132705 3.255743 1.753141 0.000000 6 H 3.487585 2.090777 1.073446 3.720683 4.143609 7 H 2.768361 2.092661 1.074300 2.478577 3.606744 8 H 2.196982 1.076729 2.072156 3.068396 2.473637 9 C 3.502154 3.671790 3.924198 3.740748 4.453514 10 C 2.540533 3.195268 3.671784 2.668342 3.440730 11 C 1.562287 2.540535 3.502152 2.176135 2.165274 12 H 3.752820 3.635102 3.976224 4.243108 4.619081 13 H 4.395098 4.525594 4.538448 4.447822 5.392483 14 H 2.165275 3.440732 4.453515 2.587909 2.363223 15 H 2.176134 2.668341 3.740745 3.054495 2.587907 16 H 2.933924 3.795078 4.113615 2.657600 3.794580 6 7 8 9 10 6 H 0.000000 7 H 1.824130 0.000000 8 H 2.414927 3.042030 0.000000 9 C 4.538452 3.976218 4.113627 0.000000 10 C 4.525591 3.635091 3.795082 1.315610 0.000000 11 C 4.395099 3.752816 2.933928 2.507386 1.509512 12 H 4.408049 4.288544 3.801610 1.074300 2.092659 13 H 5.084726 4.408037 5.046547 1.073446 2.090773 14 H 5.392486 4.619080 3.794583 3.255736 2.132704 15 H 4.447821 4.243102 2.657603 2.653711 2.142313 16 H 5.046537 3.801592 4.563588 2.072152 1.076729 11 12 13 14 15 11 C 0.000000 12 H 2.768357 0.000000 13 H 3.487580 1.824131 0.000000 14 H 1.086064 3.606735 4.143602 0.000000 15 H 1.083992 2.478571 3.720678 1.753141 0.000000 16 H 2.196982 3.042027 2.414919 2.473641 3.068396 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737752 1.094472 -0.256724 2 6 0 1.549896 -0.002730 0.387639 3 6 0 1.949966 -1.100074 -0.217847 4 1 0 0.742038 0.982085 -1.334866 5 1 0 1.181406 2.057583 -0.021944 6 1 0 2.525591 -1.849383 0.291543 7 1 0 1.738854 -1.285794 -1.254698 8 1 0 1.778691 0.145499 1.429285 9 6 0 -1.949970 -1.100069 0.217849 10 6 0 -1.549892 -0.002732 -0.387639 11 6 0 -0.737752 1.094470 0.256723 12 1 0 -1.738864 -1.285785 1.254702 13 1 0 -2.525592 -1.849379 -0.291543 14 1 0 -1.181409 2.057581 0.021944 15 1 0 -0.742037 0.982082 1.334864 16 1 0 -1.778681 0.145489 -1.429287 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2687010 2.4226553 1.8734190 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8502072940 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\{Frozen second optimisation}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.000001 0.009865 0.000003 Ang= 1.13 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4722986. 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(RHF) = -231.690809138 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0018 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 0.000410444 0.001544279 -0.001635532 2 6 0.000127810 0.002284318 0.000519935 3 6 -0.001209894 -0.002506418 0.000954349 4 1 -0.000243938 -0.000073126 0.000164017 5 1 0.000389903 -0.000503674 0.000235513 6 1 0.000595241 0.000939296 -0.000415034 7 1 0.000026850 0.000489024 -0.000239962 8 1 -0.000096093 -0.000184110 -0.000031128 9 6 -0.001205917 0.002507690 -0.000955674 10 6 0.000124902 -0.002284441 -0.000518091 11 6 0.000409066 -0.001545047 0.001635383 12 1 0.000026809 -0.000488895 0.000239853 13 1 0.000595084 -0.000939464 0.000414705 14 1 0.000390138 0.000503286 -0.000235486 15 1 -0.000243945 0.000073347 -0.000164029 16 1 -0.000096460 0.000183935 0.000031181 ------------------------------------------------------------------- Cartesian Forces: Max 0.002507690 RMS 0.000950698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001767264 RMS 0.000375012 Search for a local minimum. Step number 16 out of a maximum of 98 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 15 16 DE= -3.88D-04 DEPred=-7.27D-05 R= 5.34D+00 TightC=F SS= 1.41D+00 RLast= 5.55D-01 DXNew= 3.5400D+00 1.6650D+00 Trust test= 5.34D+00 RLast= 5.55D-01 DXMaxT set to 2.10D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00065 0.00300 0.01496 0.02051 0.02092 Eigenvalues --- 0.02892 0.03184 0.03628 0.04097 0.04795 Eigenvalues --- 0.05262 0.05435 0.05822 0.05988 0.07469 Eigenvalues --- 0.07613 0.09083 0.09572 0.09717 0.10305 Eigenvalues --- 0.10362 0.12857 0.12926 0.14984 0.15547 Eigenvalues --- 0.15999 0.21804 0.25272 0.33035 0.36244 Eigenvalues --- 0.36253 0.36304 0.36483 0.36497 0.36502 Eigenvalues --- 0.36518 0.36526 0.36828 0.36962 0.42869 Eigenvalues --- 0.45637 0.90124 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.89842519D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18937 1.97333 -2.21378 -2.44873 2.49981 Iteration 1 RMS(Cart)= 0.06904965 RMS(Int)= 0.01808307 Iteration 2 RMS(Cart)= 0.02550679 RMS(Int)= 0.00238191 Iteration 3 RMS(Cart)= 0.00013179 RMS(Int)= 0.00238062 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00238062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85257 -0.00107 -0.00072 -0.00069 -0.00243 2.85014 R2 2.04845 0.00013 0.00059 0.00025 0.00085 2.04929 R3 2.05236 -0.00017 0.00089 -0.00007 0.00082 2.05318 R4 2.95229 -0.00177 -0.00129 -0.00406 -0.00319 2.94910 R5 2.48615 -0.00003 0.00001 -0.00028 0.00197 2.48812 R6 2.03472 0.00010 -0.00009 0.00026 0.00017 2.03490 R7 2.02852 0.00005 -0.00014 0.00033 0.00019 2.02871 R8 2.03013 -0.00009 0.00057 -0.00014 0.00043 2.03056 R9 7.41566 -0.00028 0.32369 0.05253 0.37471 7.79037 R10 2.48614 -0.00003 0.00002 -0.00028 0.00198 2.48812 R11 2.03013 -0.00009 0.00057 -0.00014 0.00043 2.03056 R12 2.02852 0.00005 -0.00014 0.00033 0.00019 2.02871 R13 2.85256 -0.00107 -0.00072 -0.00069 -0.00243 2.85013 R14 2.03472 0.00010 -0.00009 0.00026 0.00017 2.03490 R15 2.05236 -0.00017 0.00089 -0.00007 0.00082 2.05318 R16 2.04845 0.00013 0.00059 0.00025 0.00085 2.04929 A1 1.92525 -0.00015 -0.00285 0.00211 -0.00292 1.92232 A2 1.90976 -0.00026 -0.00318 -0.00223 -0.00268 1.90708 A3 1.94748 0.00017 0.00882 0.00106 0.00893 1.95641 A4 1.88109 -0.00015 -0.00018 -0.00194 -0.00222 1.87887 A5 1.90775 0.00012 0.00278 -0.00110 0.00360 1.91135 A6 1.89100 0.00027 -0.00575 0.00198 -0.00517 1.88583 A7 2.18147 0.00023 0.00114 0.00127 0.00081 2.18228 A8 2.01221 -0.00011 0.00079 -0.00093 0.00050 2.01271 A9 2.08914 -0.00011 -0.00116 -0.00049 -0.00096 2.08818 A10 2.12575 0.00013 0.00046 0.00091 -0.00120 2.12455 A11 2.12778 -0.00021 0.00279 -0.00224 0.00547 2.13324 A12 1.20968 -0.00045 -0.07356 -0.01707 -0.09185 1.11783 A13 2.02940 0.00011 -0.00412 0.00149 -0.00415 2.02525 A14 2.07172 -0.00054 0.00266 -0.01560 -0.01104 2.06068 A15 1.48254 -0.00006 0.07623 0.02381 0.09620 1.57875 A16 1.20968 -0.00045 -0.07358 -0.01707 -0.09188 1.11781 A17 1.48255 -0.00006 0.07626 0.02382 0.09623 1.57878 A18 2.07172 -0.00054 0.00266 -0.01560 -0.01105 2.06067 A19 2.12778 -0.00021 0.00279 -0.00224 0.00547 2.13325 A20 2.12575 0.00013 0.00046 0.00091 -0.00120 2.12455 A21 2.02941 0.00011 -0.00412 0.00149 -0.00415 2.02525 A22 2.18147 0.00023 0.00114 0.00127 0.00081 2.18228 A23 2.08914 -0.00011 -0.00116 -0.00049 -0.00096 2.08818 A24 2.01222 -0.00011 0.00078 -0.00093 0.00049 2.01271 A25 1.94748 0.00017 0.00882 0.00106 0.00893 1.95641 A26 1.89100 0.00027 -0.00575 0.00198 -0.00517 1.88583 A27 1.90775 0.00012 0.00278 -0.00109 0.00360 1.91135 A28 1.90976 -0.00026 -0.00318 -0.00223 -0.00268 1.90708 A29 1.92525 -0.00015 -0.00285 0.00211 -0.00292 1.92232 A30 1.88109 -0.00015 -0.00018 -0.00194 -0.00222 1.87887 D1 -0.25001 0.00016 0.07274 0.01665 0.09079 -0.15921 D2 2.92076 -0.00008 0.04332 0.02294 0.06846 2.98921 D3 -2.31656 0.00059 0.07658 0.01912 0.09687 -2.21969 D4 0.85420 0.00035 0.04716 0.02541 0.07454 0.92874 D5 1.87409 0.00032 0.08025 0.01744 0.09945 1.97354 D6 -1.23833 0.00007 0.05083 0.02374 0.07711 -1.16122 D7 -1.34694 0.00016 0.01920 0.01490 0.03840 -1.30854 D8 2.83269 0.00021 0.02137 0.01572 0.03963 2.87231 D9 0.78725 0.00016 0.02326 0.01752 0.04321 0.83046 D10 0.78725 0.00016 0.02326 0.01752 0.04321 0.83045 D11 -1.31631 0.00021 0.02543 0.01834 0.04443 -1.27188 D12 2.92143 0.00016 0.02732 0.02015 0.04802 2.96945 D13 2.83269 0.00021 0.02137 0.01572 0.03962 2.87231 D14 0.72913 0.00025 0.02355 0.01653 0.04085 0.76998 D15 -1.31631 0.00021 0.02544 0.01834 0.04443 -1.27188 D16 -3.13986 0.00066 -0.02134 0.01006 -0.01016 3.13317 D17 0.02708 -0.00055 -0.01942 0.00211 -0.01666 0.01043 D18 -1.19021 -0.00023 -0.05889 -0.01744 -0.06928 -1.25949 D19 -0.02863 0.00092 0.00927 0.00350 0.01310 -0.01553 D20 3.13831 -0.00029 0.01119 -0.00445 0.00660 -3.13827 D21 1.92102 0.00003 -0.02828 -0.02399 -0.04602 1.87499 D22 0.93987 -0.00002 0.06789 0.01738 0.08016 1.02003 D23 -1.27529 0.00000 0.06911 0.02603 0.09445 -1.18085 D24 2.96108 0.00001 0.03350 0.01358 0.04484 3.00592 D25 2.96109 0.00001 0.03351 0.01358 0.04484 3.00593 D26 0.74592 0.00004 0.03473 0.02223 0.05913 0.80505 D27 -1.30089 0.00004 -0.00087 0.00978 0.00952 -1.29137 D28 -1.27529 0.00000 0.06910 0.02603 0.09444 -1.18086 D29 2.79273 0.00003 0.07033 0.03468 0.10873 2.90145 D30 0.74592 0.00004 0.03472 0.02223 0.05912 0.80503 D31 -1.19022 -0.00023 -0.05890 -0.01744 -0.06930 -1.25952 D32 1.92101 0.00003 -0.02829 -0.02399 -0.04605 1.87497 D33 0.02708 -0.00055 -0.01941 0.00210 -0.01665 0.01043 D34 3.13831 -0.00029 0.01119 -0.00445 0.00660 -3.13827 D35 -3.13986 0.00066 -0.02134 0.01005 -0.01016 3.13317 D36 -0.02863 0.00092 0.00927 0.00350 0.01310 -0.01553 D37 1.87410 0.00032 0.08028 0.01745 0.09949 1.97359 D38 -2.31655 0.00059 0.07661 0.01913 0.09691 -2.21964 D39 -0.24999 0.00016 0.07277 0.01666 0.09083 -0.15916 D40 -1.23832 0.00007 0.05086 0.02374 0.07715 -1.16117 D41 0.85421 0.00035 0.04720 0.02542 0.07457 0.92879 D42 2.92077 -0.00008 0.04336 0.02295 0.06849 2.98926 Item Value Threshold Converged? Maximum Force 0.001767 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.313094 0.001800 NO RMS Displacement 0.083832 0.001200 NO Predicted change in Energy=-2.314270D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071498 -0.715726 0.310247 2 6 0 0.037184 -1.574656 -0.244561 3 6 0 1.070301 -2.013108 0.443925 4 1 0 -0.983611 -0.643197 1.388684 5 1 0 -2.029016 -1.178645 0.088130 6 1 0 1.826746 -2.629320 -0.003933 7 1 0 1.199066 -1.791733 1.487484 8 1 0 -0.051979 -1.824242 -1.288256 9 6 0 1.071219 2.012636 -0.443932 10 6 0 0.037923 1.574625 0.244564 11 6 0 -1.071160 0.716216 -0.310243 12 1 0 1.199860 1.791240 -1.487503 13 1 0 1.827951 2.628491 0.003931 14 1 0 -2.028462 1.179586 -0.088126 15 1 0 -0.983308 0.643645 -1.388679 16 1 0 -0.051099 1.824216 1.288270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508227 0.000000 3 C 2.507662 1.316656 0.000000 4 H 1.084440 2.139422 2.643441 0.000000 5 H 1.086495 2.129951 3.229348 1.752432 0.000000 6 H 3.487172 2.091112 1.073547 3.712435 4.120660 7 H 2.774732 2.096920 1.074525 2.468395 3.571356 8 H 2.196232 1.076821 2.072591 3.070637 2.493975 9 C 3.550208 3.738668 4.122488 3.825474 4.480940 10 C 2.545748 3.187038 3.738633 2.696530 3.446332 11 C 1.560598 2.545749 3.550188 2.177618 2.160252 12 H 3.830906 3.771733 4.268520 4.355051 4.661381 13 H 4.436713 4.575482 4.723566 4.530603 5.420108 14 H 2.160252 3.446333 4.480927 2.568116 2.364808 15 H 2.177617 2.696529 3.825452 3.060998 2.568115 16 H 2.906725 3.729571 4.086015 2.639657 3.790734 6 7 8 9 10 6 H 0.000000 7 H 1.822049 0.000000 8 H 2.413969 3.044816 0.000000 9 C 4.723577 4.268482 4.086084 0.000000 10 C 4.575456 3.771666 3.729600 1.316655 0.000000 11 C 4.436700 3.830869 2.906745 2.507661 1.508225 12 H 4.704819 4.657063 3.831254 1.074525 2.096920 13 H 5.257818 4.704764 5.003071 1.073547 2.091110 14 H 5.420100 4.661354 3.790748 3.229332 2.129949 15 H 4.530588 4.355013 2.639682 2.643438 2.139421 16 H 5.003007 3.831147 4.466513 2.072589 1.076821 11 12 13 14 15 11 C 0.000000 12 H 2.774734 0.000000 13 H 3.487169 1.822049 0.000000 14 H 1.086496 3.571335 4.120646 0.000000 15 H 1.084440 2.468392 3.712433 1.752432 0.000000 16 H 2.196231 3.044815 2.413962 2.493988 3.070639 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746328 1.079372 -0.227757 2 6 0 1.537153 -0.029510 0.420104 3 6 0 2.050014 -1.062731 -0.214728 4 1 0 0.795527 0.991500 -1.307511 5 1 0 1.181553 2.036782 0.045037 6 1 0 2.611771 -1.819320 0.299573 7 1 0 1.947378 -1.191446 -1.276567 8 1 0 1.667796 0.059596 1.485250 9 6 0 -2.050043 -1.062703 0.214736 10 6 0 -1.537137 -0.029512 -0.420106 11 6 0 -0.746313 1.079371 0.227751 12 1 0 -1.947448 -1.191394 1.276582 13 1 0 -2.611798 -1.819292 -0.299568 14 1 0 -1.181539 2.036781 -0.045046 15 1 0 -0.795510 0.991504 1.307505 16 1 0 -1.667743 0.059567 -1.485258 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4389648 2.2974128 1.8244811 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9626490782 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\{Frozen second optimisation}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.000002 0.010111 0.000003 Ang= 1.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4722814. 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(RHF) = -231.691107486 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0019 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 -0.000028427 0.001940769 -0.001442320 2 6 0.001226359 0.000771390 0.001566567 3 6 -0.001341980 -0.001668315 -0.000487068 4 1 -0.000255152 0.000327089 -0.000020216 5 1 0.000364616 -0.000595663 0.000261045 6 1 0.000420465 0.000757421 -0.000375480 7 1 -0.000529830 0.000777238 -0.000285322 8 1 0.000144643 0.000235163 -0.000095685 9 6 -0.001340190 0.001669320 0.000486949 10 6 0.001225835 -0.000771963 -0.001565680 11 6 -0.000030307 -0.001941267 0.001441893 12 1 -0.000530151 -0.000777112 0.000285263 13 1 0.000420317 -0.000757463 0.000375118 14 1 0.000364919 0.000595409 -0.000261002 15 1 -0.000255344 -0.000326769 0.000020290 16 1 0.000144230 -0.000235246 0.000095647 ------------------------------------------------------------------- Cartesian Forces: Max 0.001941267 RMS 0.000863411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001924758 RMS 0.000426323 Search for a local minimum. Step number 17 out of a maximum of 98 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 16 17 DE= -2.98D-04 DEPred=-2.31D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 5.85D-01 DXNew= 3.5400D+00 1.7555D+00 Trust test= 1.29D+00 RLast= 5.85D-01 DXMaxT set to 2.10D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00039 0.00287 0.01470 0.02092 0.02109 Eigenvalues --- 0.02916 0.03278 0.03506 0.04038 0.04421 Eigenvalues --- 0.04753 0.05378 0.05750 0.05765 0.07654 Eigenvalues --- 0.08231 0.09345 0.09661 0.09688 0.10422 Eigenvalues --- 0.10741 0.12362 0.12979 0.14776 0.15494 Eigenvalues --- 0.16000 0.21810 0.25710 0.31492 0.36244 Eigenvalues --- 0.36253 0.36303 0.36483 0.36491 0.36502 Eigenvalues --- 0.36518 0.36525 0.36664 0.36932 0.42944 Eigenvalues --- 0.45649 0.90678 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.20332576D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.44667 -0.44978 1.63585 -2.30391 0.67118 Iteration 1 RMS(Cart)= 0.08088715 RMS(Int)= 0.02083087 Iteration 2 RMS(Cart)= 0.02942088 RMS(Int)= 0.00306413 Iteration 3 RMS(Cart)= 0.00018003 RMS(Int)= 0.00306224 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00306224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85014 -0.00033 -0.00007 -0.00034 -0.00137 2.84877 R2 2.04929 -0.00002 0.00021 0.00050 0.00071 2.05001 R3 2.05318 -0.00012 0.00117 -0.00035 0.00082 2.05400 R4 2.94910 -0.00192 -0.00115 -0.00530 -0.00355 2.94555 R5 2.48812 -0.00134 0.00011 -0.00067 0.00251 2.49063 R6 2.03490 0.00003 -0.00017 0.00027 0.00010 2.03500 R7 2.02871 0.00002 0.00000 0.00020 0.00020 2.02891 R8 2.03056 -0.00018 0.00042 -0.00025 0.00017 2.03073 R9 7.79037 -0.00077 0.32862 0.07331 0.39969 8.19006 R10 2.48812 -0.00134 0.00013 -0.00070 0.00250 2.49062 R11 2.03056 -0.00018 0.00042 -0.00025 0.00017 2.03073 R12 2.02871 0.00002 0.00000 0.00020 0.00020 2.02891 R13 2.85013 -0.00033 -0.00007 -0.00034 -0.00136 2.84877 R14 2.03490 0.00003 -0.00017 0.00027 0.00010 2.03500 R15 2.05318 -0.00012 0.00117 -0.00035 0.00082 2.05400 R16 2.04929 -0.00002 0.00021 0.00050 0.00071 2.05001 A1 1.92232 0.00004 -0.00272 0.00330 -0.00210 1.92022 A2 1.90708 -0.00028 0.00037 -0.00647 -0.00288 1.90420 A3 1.95641 0.00016 0.00839 0.00102 0.00848 1.96489 A4 1.87887 -0.00009 -0.00071 -0.00137 -0.00220 1.87667 A5 1.91135 -0.00013 0.00112 -0.00074 0.00264 1.91400 A6 1.88583 0.00030 -0.00684 0.00414 -0.00446 1.88137 A7 2.18228 0.00045 0.00134 0.00036 0.00076 2.18304 A8 2.01271 -0.00023 0.00042 -0.00038 0.00030 2.01301 A9 2.08818 -0.00022 -0.00126 0.00000 -0.00107 2.08710 A10 2.12455 0.00012 -0.00045 0.00223 -0.00234 2.12221 A11 2.13324 -0.00056 0.00417 -0.00607 0.00466 2.13790 A12 1.11783 -0.00031 -0.07734 -0.02469 -0.10308 1.01475 A13 2.02525 0.00045 -0.00396 0.00395 -0.00225 2.02300 A14 2.06068 -0.00032 -0.00413 -0.01440 -0.01602 2.04466 A15 1.57875 -0.00042 0.08443 0.02831 0.10712 1.68586 A16 1.11781 -0.00031 -0.07737 -0.02469 -0.10311 1.01470 A17 1.57878 -0.00042 0.08445 0.02832 0.10715 1.68593 A18 2.06067 -0.00032 -0.00414 -0.01440 -0.01603 2.04464 A19 2.13325 -0.00056 0.00417 -0.00607 0.00466 2.13791 A20 2.12455 0.00012 -0.00045 0.00223 -0.00234 2.12220 A21 2.02525 0.00045 -0.00396 0.00395 -0.00225 2.02300 A22 2.18228 0.00045 0.00134 0.00037 0.00076 2.18304 A23 2.08818 -0.00022 -0.00125 -0.00001 -0.00108 2.08710 A24 2.01271 -0.00023 0.00041 -0.00038 0.00030 2.01301 A25 1.95641 0.00016 0.00839 0.00102 0.00848 1.96490 A26 1.88583 0.00030 -0.00684 0.00414 -0.00446 1.88137 A27 1.91135 -0.00013 0.00112 -0.00073 0.00264 1.91400 A28 1.90708 -0.00028 0.00037 -0.00648 -0.00288 1.90420 A29 1.92232 0.00004 -0.00273 0.00330 -0.00210 1.92022 A30 1.87887 -0.00009 -0.00071 -0.00137 -0.00220 1.87667 D1 -0.15921 0.00034 0.07868 0.02353 0.10390 -0.05531 D2 2.98921 0.00027 0.05869 0.02633 0.08768 3.07689 D3 -2.21969 0.00059 0.08094 0.02714 0.10953 -2.11016 D4 0.92874 0.00052 0.06095 0.02994 0.09331 1.02205 D5 1.97354 0.00031 0.08392 0.02563 0.11167 2.08521 D6 -1.16122 0.00024 0.06393 0.02843 0.09545 -1.06577 D7 -1.30854 0.00015 0.02749 0.02234 0.05503 -1.25351 D8 2.87231 0.00020 0.02628 0.02702 0.05636 2.92867 D9 0.83046 0.00021 0.03039 0.02672 0.06006 0.89051 D10 0.83045 0.00021 0.03040 0.02671 0.06005 0.89051 D11 -1.27188 0.00026 0.02919 0.03139 0.06138 -1.21050 D12 2.96945 0.00027 0.03330 0.03109 0.06508 3.03453 D13 2.87231 0.00020 0.02628 0.02701 0.05635 2.92866 D14 0.76998 0.00025 0.02507 0.03169 0.05768 0.82766 D15 -1.27188 0.00026 0.02919 0.03139 0.06138 -1.21050 D16 3.13317 0.00062 -0.01476 0.00635 -0.00704 3.12613 D17 0.01043 -0.00039 -0.01268 -0.00072 -0.01251 -0.00208 D18 -1.25949 0.00004 -0.06045 -0.02394 -0.07561 -1.33511 D19 -0.01553 0.00069 0.00607 0.00344 0.00982 -0.00571 D20 -3.13827 -0.00032 0.00815 -0.00363 0.00436 -3.13392 D21 1.87499 0.00011 -0.03962 -0.02685 -0.05875 1.81625 D22 1.02003 -0.00024 0.06967 0.02510 0.08746 1.10749 D23 -1.18085 0.00006 0.07793 0.04054 0.11730 -1.06355 D24 3.00592 -0.00011 0.03645 0.02289 0.05621 3.06213 D25 3.00593 -0.00011 0.03646 0.02289 0.05621 3.06214 D26 0.80505 0.00019 0.04472 0.03833 0.08605 0.89110 D27 -1.29137 0.00002 0.00325 0.02068 0.02496 -1.26641 D28 -1.18086 0.00006 0.07792 0.04053 0.11728 -1.06357 D29 2.90145 0.00036 0.08618 0.05597 0.14712 3.04857 D30 0.80503 0.00019 0.04471 0.03832 0.08603 0.89106 D31 -1.25952 0.00004 -0.06047 -0.02395 -0.07564 -1.33516 D32 1.87497 0.00011 -0.03964 -0.02685 -0.05877 1.81619 D33 0.01043 -0.00039 -0.01267 -0.00072 -0.01251 -0.00209 D34 -3.13827 -0.00032 0.00815 -0.00362 0.00436 -3.13391 D35 3.13317 0.00062 -0.01475 0.00634 -0.00705 3.12612 D36 -0.01553 0.00069 0.00607 0.00344 0.00982 -0.00571 D37 1.97359 0.00031 0.08395 0.02565 0.11172 2.08531 D38 -2.21964 0.00059 0.08097 0.02716 0.10957 -2.11006 D39 -0.15916 0.00034 0.07871 0.02354 0.10394 -0.05522 D40 -1.16117 0.00024 0.06396 0.02844 0.09549 -1.06568 D41 0.92879 0.00052 0.06098 0.02994 0.09334 1.02213 D42 2.98926 0.00027 0.05872 0.02633 0.08771 3.07697 Item Value Threshold Converged? Maximum Force 0.001925 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.347709 0.001800 NO RMS Displacement 0.095820 0.001200 NO Predicted change in Energy=-2.095052D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051626 -0.718205 0.302058 2 6 0 0.075554 -1.568495 -0.226188 3 6 0 1.027576 -2.106453 0.509569 4 1 0 -0.996955 -0.659369 1.383898 5 1 0 -1.999308 -1.185479 0.047161 6 1 0 1.797581 -2.715759 0.075320 7 1 0 1.077257 -1.975629 1.575035 8 1 0 0.067011 -1.735999 -1.289922 9 6 0 1.028533 2.106011 -0.509570 10 6 0 0.076308 1.568430 0.226188 11 6 0 -1.051276 0.718682 -0.302061 12 1 0 1.078114 1.975239 -1.575046 13 1 0 1.798822 2.714948 -0.075307 14 1 0 -1.998733 1.186415 -0.047165 15 1 0 -0.996633 0.659819 -1.383901 16 1 0 0.067890 1.735873 1.289932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507504 0.000000 3 C 2.508660 1.317985 0.000000 4 H 1.084818 2.137559 2.637655 0.000000 5 H 1.086931 2.127550 3.197505 1.751676 0.000000 6 H 3.487063 2.091052 1.073654 3.708173 4.093765 7 H 2.780958 2.100850 1.074616 2.464026 3.524767 8 H 2.195826 1.076875 2.073183 3.072535 2.522010 9 C 3.600278 3.806635 4.333993 3.916013 4.506848 10 C 2.550822 3.169376 3.806571 2.730436 3.453151 11 C 1.558719 2.550820 3.600244 2.178173 2.155586 12 H 3.913305 3.922066 4.583491 4.472407 4.700237 13 H 4.478169 4.619557 4.917602 4.618622 5.445560 14 H 2.155585 3.453149 4.506825 2.541343 2.373769 15 H 2.178172 2.730434 3.915981 3.066101 2.541343 16 H 2.872580 3.635592 4.036513 2.622959 3.788415 6 7 8 9 10 6 H 0.000000 7 H 1.820934 0.000000 8 H 2.412195 3.047293 0.000000 9 C 4.917621 4.583419 4.036647 0.000000 10 C 4.619504 3.921944 3.635647 1.317978 0.000000 11 C 4.478146 3.913241 2.872612 2.508655 1.507503 12 H 5.024620 5.052956 3.857061 1.074615 2.100846 13 H 5.432796 5.024519 4.928021 1.073654 2.091042 14 H 5.445545 4.700188 3.788436 3.197470 2.127546 15 H 4.618602 4.472349 2.622998 2.637655 2.137560 16 H 4.927895 3.856858 4.325454 2.073173 1.076875 11 12 13 14 15 11 C 0.000000 12 H 2.780958 0.000000 13 H 3.487055 1.820936 0.000000 14 H 1.086931 3.524720 4.093730 0.000000 15 H 1.084818 2.464029 3.708172 1.751677 0.000000 16 H 2.195826 3.047286 2.412175 2.522036 3.072538 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754150 1.062876 -0.196672 2 6 0 1.520276 -0.064498 0.447261 3 6 0 2.157311 -1.016656 -0.204403 4 1 0 0.849974 1.008205 -1.275865 5 1 0 1.180583 2.010450 0.122195 6 1 0 2.698381 -1.786800 0.312179 7 1 0 2.179549 -1.066319 -1.277640 8 1 0 1.534581 -0.055982 1.524008 9 6 0 -2.157357 -1.016607 0.204421 10 6 0 -1.520248 -0.064518 -0.447256 11 6 0 -0.754128 1.062873 0.196651 12 1 0 -2.179672 -1.066206 1.277659 13 1 0 -2.698422 -1.786757 -0.312156 14 1 0 -1.180568 2.010437 -0.122238 15 1 0 -0.849950 1.008228 1.275846 16 1 0 -1.534486 -0.056073 -1.524004 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6687581 2.1756180 1.7730561 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1228451946 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\{Frozen second optimisation}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.000005 0.010861 0.000001 Ang= 1.24 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4722737. 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(RHF) = -231.691315814 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0019 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 -0.000370662 0.002113178 -0.001213489 2 6 0.002264681 -0.000464511 0.002476786 3 6 -0.001651539 -0.000601100 -0.002061907 4 1 -0.000219179 0.000556978 -0.000147443 5 1 0.000278904 -0.000566267 0.000279622 6 1 0.000257744 0.000545487 -0.000217899 7 1 -0.000867088 0.001090128 -0.000319878 8 1 0.000308231 0.000433635 -0.000034604 9 6 -0.001644868 0.000605707 0.002057746 10 6 0.002259089 0.000460068 -0.002471735 11 6 -0.000373082 -0.002113410 0.001213515 12 1 -0.000867187 -0.001089964 0.000319566 13 1 0.000258080 -0.000545427 0.000216999 14 1 0.000279013 0.000566047 -0.000279694 15 1 -0.000219355 -0.000556466 0.000147571 16 1 0.000307218 -0.000434084 0.000034844 ------------------------------------------------------------------- Cartesian Forces: Max 0.002476786 RMS 0.001088700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002689770 RMS 0.000595235 Search for a local minimum. Step number 18 out of a maximum of 98 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 17 18 DE= -2.08D-04 DEPred=-2.10D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 6.75D-01 DXNew= 3.5400D+00 2.0250D+00 Trust test= 9.94D-01 RLast= 6.75D-01 DXMaxT set to 2.10D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00045 0.00280 0.01434 0.02082 0.02092 Eigenvalues --- 0.02926 0.03290 0.03364 0.03908 0.04054 Eigenvalues --- 0.04357 0.05300 0.05638 0.05797 0.07741 Eigenvalues --- 0.08942 0.09221 0.09797 0.10077 0.10578 Eigenvalues --- 0.11065 0.11775 0.13124 0.14541 0.15491 Eigenvalues --- 0.16000 0.21830 0.25443 0.31802 0.36244 Eigenvalues --- 0.36253 0.36303 0.36483 0.36489 0.36502 Eigenvalues --- 0.36513 0.36518 0.36669 0.36972 0.43039 Eigenvalues --- 0.45666 0.91026 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-5.84409782D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.25761 -3.88211 0.54459 1.27047 -0.19056 Iteration 1 RMS(Cart)= 0.03947033 RMS(Int)= 0.00664471 Iteration 2 RMS(Cart)= 0.00083541 RMS(Int)= 0.00661407 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00661407 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00661407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84877 0.00024 0.00209 0.00080 0.00484 2.85361 R2 2.05001 -0.00013 -0.00037 -0.00006 -0.00043 2.04958 R3 2.05400 -0.00007 -0.00021 0.00011 -0.00010 2.05390 R4 2.94555 -0.00198 -0.00406 -0.00292 -0.01359 2.93196 R5 2.49063 -0.00269 0.00159 -0.00306 -0.00867 2.48196 R6 2.03500 -0.00004 -0.00018 -0.00023 -0.00042 2.03458 R7 2.02891 -0.00004 0.00016 -0.00019 -0.00003 2.02888 R8 2.03073 -0.00022 -0.00105 0.00003 -0.00102 2.02971 R9 8.19006 -0.00135 -0.07704 0.00080 -0.07081 8.11925 R10 2.49062 -0.00268 0.00158 -0.00302 -0.00864 2.48198 R11 2.03073 -0.00022 -0.00105 0.00004 -0.00102 2.02971 R12 2.02891 -0.00004 0.00016 -0.00019 -0.00003 2.02889 R13 2.84877 0.00024 0.00210 0.00080 0.00484 2.85361 R14 2.03500 -0.00004 -0.00018 -0.00023 -0.00042 2.03458 R15 2.05400 -0.00007 -0.00021 0.00011 -0.00010 2.05390 R16 2.05001 -0.00013 -0.00037 -0.00006 -0.00043 2.04958 A1 1.92022 0.00012 0.00246 -0.00027 0.00814 1.92836 A2 1.90420 -0.00025 0.00088 0.00097 -0.00488 1.89932 A3 1.96489 0.00022 -0.00418 0.00169 -0.00091 1.96398 A4 1.87667 -0.00003 -0.00078 0.00025 -0.00031 1.87636 A5 1.91400 -0.00028 -0.00275 -0.00098 -0.00859 1.90540 A6 1.88137 0.00021 0.00431 -0.00172 0.00656 1.88793 A7 2.18304 0.00065 0.00034 -0.00278 -0.00170 2.18134 A8 2.01301 -0.00031 -0.00050 0.00270 0.00247 2.01548 A9 2.08710 -0.00034 -0.00107 -0.00001 -0.00074 2.08636 A10 2.12221 0.00017 -0.00280 0.00274 0.00888 2.13109 A11 2.13790 -0.00083 -0.00282 -0.00351 -0.02049 2.11741 A12 1.01475 -0.00022 0.00263 -0.01285 -0.00880 1.00595 A13 2.02300 0.00066 0.00573 0.00080 0.01169 2.03468 A14 2.04466 -0.00005 -0.01274 -0.00588 -0.02303 2.02163 A15 1.68586 -0.00075 -0.01326 0.01371 0.01268 1.69854 A16 1.01470 -0.00022 0.00263 -0.01285 -0.00880 1.00589 A17 1.68593 -0.00075 -0.01327 0.01371 0.01267 1.69861 A18 2.04464 -0.00004 -0.01274 -0.00588 -0.02303 2.02161 A19 2.13791 -0.00083 -0.00282 -0.00351 -0.02050 2.11741 A20 2.12220 0.00017 -0.00281 0.00275 0.00889 2.13109 A21 2.02300 0.00066 0.00573 0.00079 0.01168 2.03468 A22 2.18304 0.00065 0.00034 -0.00278 -0.00169 2.18135 A23 2.08710 -0.00034 -0.00107 -0.00001 -0.00074 2.08636 A24 2.01301 -0.00031 -0.00050 0.00270 0.00247 2.01547 A25 1.96490 0.00022 -0.00418 0.00168 -0.00092 1.96398 A26 1.88137 0.00021 0.00431 -0.00172 0.00656 1.88793 A27 1.91400 -0.00028 -0.00275 -0.00098 -0.00859 1.90541 A28 1.90420 -0.00025 0.00088 0.00098 -0.00488 1.89932 A29 1.92022 0.00012 0.00246 -0.00028 0.00814 1.92836 A30 1.87667 -0.00003 -0.00078 0.00025 -0.00031 1.87635 D1 -0.05531 0.00047 0.00022 0.00673 0.00323 -0.05208 D2 3.07689 0.00046 0.01922 -0.00466 0.00886 3.08575 D3 -2.11016 0.00059 -0.00101 0.00601 0.00179 -2.10837 D4 1.02205 0.00058 0.01800 -0.00539 0.00741 1.02946 D5 2.08521 0.00036 -0.00420 0.00645 -0.00257 2.08264 D6 -1.06577 0.00035 0.01480 -0.00495 0.00306 -1.06271 D7 -1.25351 0.00013 0.03624 0.03797 0.06328 -1.19024 D8 2.92867 0.00016 0.03507 0.03687 0.06553 2.99420 D9 0.89051 0.00023 0.03512 0.03807 0.06688 0.95739 D10 0.89051 0.00023 0.03512 0.03808 0.06688 0.95739 D11 -1.21050 0.00027 0.03395 0.03698 0.06913 -1.14136 D12 3.03453 0.00034 0.03400 0.03818 0.07049 3.10502 D13 2.92866 0.00016 0.03507 0.03688 0.06553 2.99419 D14 0.82766 0.00019 0.03390 0.03578 0.06778 0.89544 D15 -1.21050 0.00027 0.03395 0.03698 0.06913 -1.14136 D16 3.12613 0.00048 0.01596 -0.00608 0.00745 3.13358 D17 -0.00208 -0.00035 0.00730 -0.00899 -0.00355 -0.00563 D18 -1.33511 0.00023 0.00948 -0.02098 -0.03072 -1.36583 D19 -0.00571 0.00049 -0.00388 0.00575 0.00160 -0.00411 D20 -3.13392 -0.00034 -0.01254 0.00285 -0.00940 3.13987 D21 1.81625 0.00024 -0.01036 -0.00914 -0.03658 1.77967 D22 1.10749 -0.00031 -0.01121 0.02637 0.03018 1.13767 D23 -1.06355 0.00012 0.02280 0.03620 0.06115 -1.00240 D24 3.06213 -0.00014 0.01436 0.02856 0.04939 3.11151 D25 3.06214 -0.00014 0.01435 0.02855 0.04937 3.11151 D26 0.89110 0.00029 0.04836 0.03837 0.08034 0.97145 D27 -1.26641 0.00002 0.03992 0.03073 0.06859 -1.19782 D28 -1.06357 0.00012 0.02279 0.03620 0.06114 -1.00243 D29 3.04857 0.00056 0.05680 0.04602 0.09211 3.14069 D30 0.89106 0.00029 0.04836 0.03838 0.08035 0.97141 D31 -1.33516 0.00023 0.00948 -0.02097 -0.03072 -1.36589 D32 1.81619 0.00024 -0.01036 -0.00915 -0.03657 1.77962 D33 -0.00209 -0.00036 0.00729 -0.00899 -0.00355 -0.00564 D34 -3.13391 -0.00034 -0.01254 0.00284 -0.00940 3.13987 D35 3.12612 0.00048 0.01595 -0.00607 0.00746 3.13357 D36 -0.00571 0.00049 -0.00388 0.00576 0.00160 -0.00411 D37 2.08531 0.00036 -0.00421 0.00645 -0.00258 2.08273 D38 -2.11006 0.00059 -0.00101 0.00601 0.00178 -2.10828 D39 -0.05522 0.00047 0.00021 0.00673 0.00323 -0.05200 D40 -1.06568 0.00035 0.01479 -0.00495 0.00305 -1.06264 D41 1.02213 0.00058 0.01798 -0.00538 0.00740 1.02954 D42 3.07697 0.00046 0.01921 -0.00466 0.00885 3.08582 Item Value Threshold Converged? Maximum Force 0.002690 0.000450 NO RMS Force 0.000595 0.000300 NO Maximum Displacement 0.102259 0.001800 NO RMS Displacement 0.039506 0.001200 NO Predicted change in Energy=-1.997600D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061912 -0.721034 0.285609 2 6 0 0.092931 -1.547116 -0.228416 3 6 0 1.027501 -2.084068 0.522102 4 1 0 -1.043167 -0.675099 1.369066 5 1 0 -1.992922 -1.200535 -0.005260 6 1 0 1.825536 -2.670427 0.107343 7 1 0 1.028033 -1.957888 1.588742 8 1 0 0.121124 -1.690586 -1.295096 9 6 0 1.028457 2.083631 -0.522104 10 6 0 0.093670 1.547042 0.228417 11 6 0 -1.061568 0.721515 -0.285611 12 1 0 1.028891 1.957521 -1.588751 13 1 0 1.826771 2.669607 -0.107338 14 1 0 -1.992348 1.201461 0.005261 15 1 0 -1.042849 0.675575 -1.369068 16 1 0 0.121969 1.690433 1.295105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510064 0.000000 3 C 2.505881 1.313399 0.000000 4 H 1.084592 2.145479 2.643901 0.000000 5 H 1.086878 2.126193 3.190877 1.751253 0.000000 6 H 3.488448 2.092005 1.073639 3.715204 4.093151 7 H 2.756053 2.084517 1.074077 2.446155 3.498655 8 H 2.199599 1.076654 2.068467 3.079699 2.524484 9 C 3.590013 3.760823 4.296520 3.934304 4.492394 10 C 2.546137 3.127701 3.760752 2.744338 3.457983 11 C 1.551528 2.546139 3.589973 2.165369 2.154133 12 H 3.880637 3.874147 4.559621 4.469094 4.648883 13 H 4.471615 4.560878 4.861322 4.647943 5.438609 14 H 2.154134 3.457985 4.492361 2.506468 2.402019 15 H 2.165372 2.744346 3.934273 3.053146 2.506471 16 H 2.869814 3.578224 3.957826 2.637945 3.810696 6 7 8 9 10 6 H 0.000000 7 H 1.827092 0.000000 8 H 2.414941 3.034873 0.000000 9 C 4.861339 4.559556 3.957965 0.000000 10 C 4.560819 3.874023 3.578280 1.313406 0.000000 11 C 4.471583 3.880570 2.869852 2.505892 1.510064 12 H 4.992923 5.042508 3.770804 1.074077 2.084522 13 H 5.344348 4.992832 4.830247 1.073640 2.092014 14 H 5.438582 4.648827 3.810725 3.190862 2.126192 15 H 4.647919 4.469040 2.637996 2.643914 2.145481 16 H 4.830116 3.770600 4.259159 2.068471 1.076654 11 12 13 14 15 11 C 0.000000 12 H 2.756067 0.000000 13 H 3.488459 1.827092 0.000000 14 H 1.086879 3.498627 4.093140 0.000000 15 H 1.084592 2.446171 3.715218 1.751252 0.000000 16 H 2.199596 3.034876 2.414948 2.524505 3.079700 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755628 1.074683 -0.175670 2 6 0 1.496218 -0.080350 0.454979 3 6 0 2.138160 -1.015056 -0.207783 4 1 0 0.870624 1.055939 -1.253986 5 1 0 1.186994 2.005582 0.183016 6 1 0 2.656453 -1.813226 0.289207 7 1 0 2.171310 -1.015569 -1.281348 8 1 0 1.480156 -0.108567 1.531143 9 6 0 -2.138214 -1.015010 0.207797 10 6 0 -1.496188 -0.080358 -0.454974 11 6 0 -0.755600 1.074688 0.175653 12 1 0 -2.171434 -1.015464 1.281360 13 1 0 -2.656504 -1.813189 -0.289183 14 1 0 -1.186965 2.005579 -0.183055 15 1 0 -0.870600 1.055969 1.253969 16 1 0 -1.480060 -0.108634 -1.531136 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6239440 2.2180273 1.7962147 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7504542243 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\{Frozen second optimisation}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000001 0.002242 0.000001 Ang= -0.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4722933. 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(RHF) = -231.691468833 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0017 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 0.000017542 -0.000322854 -0.000154865 2 6 -0.001804111 0.002078697 -0.001280056 3 6 0.001010751 -0.000961588 0.002265384 4 1 0.000695568 -0.001031724 0.000193836 5 1 -0.000246983 0.000127468 0.000397900 6 1 -0.000136666 0.000465795 0.000133529 7 1 0.000943785 -0.000521908 0.000525124 8 1 -0.000479941 0.000604730 -0.000342257 9 6 0.001004140 0.000956591 -0.002260848 10 6 -0.001798146 -0.002073074 0.001276066 11 6 0.000018478 0.000323067 0.000153780 12 1 0.000943960 0.000521348 -0.000525364 13 1 -0.000137645 -0.000465953 -0.000133118 14 1 -0.000246900 -0.000127420 -0.000397543 15 1 0.000696231 0.001031252 -0.000193696 16 1 -0.000480063 -0.000604425 0.000342127 ------------------------------------------------------------------- Cartesian Forces: Max 0.002265384 RMS 0.000926429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003122886 RMS 0.000673489 Search for a local minimum. Step number 19 out of a maximum of 98 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 18 19 DE= -1.53D-04 DEPred=-2.00D-04 R= 7.66D-01 TightC=F SS= 1.41D+00 RLast= 3.06D-01 DXNew= 3.5400D+00 9.1916D-01 Trust test= 7.66D-01 RLast= 3.06D-01 DXMaxT set to 2.10D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00044 0.00237 0.01238 0.01881 0.02092 Eigenvalues --- 0.02964 0.03299 0.03395 0.03800 0.03876 Eigenvalues --- 0.04264 0.05329 0.05627 0.05782 0.07036 Eigenvalues --- 0.08527 0.09069 0.09804 0.10069 0.10275 Eigenvalues --- 0.10650 0.12103 0.13125 0.14639 0.16000 Eigenvalues --- 0.16046 0.21848 0.23645 0.32800 0.36244 Eigenvalues --- 0.36253 0.36338 0.36483 0.36494 0.36502 Eigenvalues --- 0.36518 0.36540 0.36602 0.37291 0.42949 Eigenvalues --- 0.45672 0.90782 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-6.81868826D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59616 2.60338 -3.38332 0.22252 0.96126 Iteration 1 RMS(Cart)= 0.04161334 RMS(Int)= 0.00501947 Iteration 2 RMS(Cart)= 0.00111636 RMS(Int)= 0.00494217 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00494217 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00494217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85361 -0.00127 -0.00127 -0.00177 -0.00191 2.85170 R2 2.04958 0.00016 0.00024 0.00008 0.00031 2.04990 R3 2.05390 0.00005 0.00012 0.00013 0.00025 2.05415 R4 2.93196 0.00031 -0.00013 0.00058 -0.00485 2.92711 R5 2.48196 0.00312 0.00607 -0.00149 -0.00115 2.48081 R6 2.03458 0.00025 0.00012 0.00014 0.00026 2.03484 R7 2.02888 -0.00041 0.00027 -0.00096 -0.00069 2.02819 R8 2.02971 0.00046 -0.00041 0.00063 0.00022 2.02993 R9 8.11925 -0.00018 0.11199 -0.01508 0.10147 8.22071 R10 2.48198 0.00311 0.00604 -0.00147 -0.00116 2.48082 R11 2.02971 0.00046 -0.00041 0.00063 0.00022 2.02993 R12 2.02889 -0.00041 0.00027 -0.00096 -0.00069 2.02819 R13 2.85361 -0.00127 -0.00126 -0.00178 -0.00190 2.85170 R14 2.03458 0.00025 0.00012 0.00014 0.00026 2.03484 R15 2.05390 0.00005 0.00012 0.00013 0.00025 2.05416 R16 2.04958 0.00016 0.00024 0.00008 0.00031 2.04990 A1 1.92836 -0.00070 -0.00215 -0.00468 -0.00233 1.92603 A2 1.89932 0.00035 0.00121 0.00495 0.00108 1.90040 A3 1.96398 -0.00045 0.00024 -0.00283 -0.00137 1.96261 A4 1.87636 -0.00019 -0.00180 0.00100 -0.00062 1.87573 A5 1.90540 0.00102 0.00257 0.00272 0.00170 1.90711 A6 1.88793 -0.00002 -0.00034 -0.00092 0.00165 1.88958 A7 2.18134 -0.00046 0.00136 -0.00311 -0.00174 2.17961 A8 2.01548 -0.00055 -0.00124 0.00021 -0.00055 2.01493 A9 2.08636 0.00100 -0.00113 0.00288 0.00228 2.08864 A10 2.13109 -0.00020 -0.00685 0.00088 -0.00071 2.13038 A11 2.11741 0.00067 0.00798 -0.00008 -0.00212 2.11529 A12 1.00595 -0.00025 -0.03297 -0.00876 -0.04086 0.96508 A13 2.03468 -0.00047 -0.00100 -0.00080 0.00283 2.03751 A14 2.02163 -0.00065 -0.00822 -0.00662 -0.01724 2.00439 A15 1.69854 0.00096 0.02209 0.01510 0.04625 1.74479 A16 1.00589 -0.00025 -0.03297 -0.00876 -0.04087 0.96502 A17 1.69861 0.00096 0.02210 0.01509 0.04626 1.74486 A18 2.02161 -0.00065 -0.00822 -0.00662 -0.01724 2.00437 A19 2.11741 0.00067 0.00798 -0.00008 -0.00212 2.11529 A20 2.13109 -0.00020 -0.00686 0.00088 -0.00071 2.13038 A21 2.03468 -0.00047 -0.00099 -0.00080 0.00283 2.03751 A22 2.18135 -0.00046 0.00136 -0.00311 -0.00174 2.17961 A23 2.08636 0.00100 -0.00114 0.00289 0.00228 2.08864 A24 2.01547 -0.00055 -0.00124 0.00021 -0.00055 2.01493 A25 1.96398 -0.00044 0.00025 -0.00283 -0.00138 1.96260 A26 1.88793 -0.00002 -0.00034 -0.00092 0.00165 1.88958 A27 1.90541 0.00102 0.00257 0.00272 0.00171 1.90711 A28 1.89932 0.00035 0.00120 0.00496 0.00108 1.90040 A29 1.92836 -0.00070 -0.00215 -0.00468 -0.00233 1.92603 A30 1.87635 -0.00019 -0.00180 0.00100 -0.00062 1.87573 D1 -0.05208 -0.00027 0.03688 0.00848 0.04267 -0.00941 D2 3.08575 -0.00043 0.04265 0.00483 0.04315 3.12891 D3 -2.10837 0.00016 0.03943 0.00701 0.04414 -2.06423 D4 1.02946 0.00000 0.04520 0.00335 0.04462 1.07408 D5 2.08264 0.00023 0.03900 0.00661 0.04222 2.12486 D6 -1.06271 0.00007 0.04477 0.00295 0.04270 -1.02001 D7 -1.19024 0.00021 0.02669 0.02529 0.04369 -1.14655 D8 2.99420 0.00006 0.02547 0.02148 0.04210 3.03629 D9 0.95739 -0.00025 0.02644 0.01932 0.04099 0.99839 D10 0.95739 -0.00025 0.02643 0.01932 0.04099 0.99838 D11 -1.14136 -0.00040 0.02521 0.01551 0.03940 -1.10196 D12 3.10502 -0.00071 0.02618 0.01335 0.03830 -3.13987 D13 2.99419 0.00006 0.02546 0.02148 0.04209 3.03629 D14 0.89544 -0.00008 0.02424 0.01767 0.04050 0.93594 D15 -1.14136 -0.00040 0.02521 0.01551 0.03940 -1.10196 D16 3.13358 -0.00008 0.00857 -0.00409 0.00260 3.13618 D17 -0.00563 -0.00030 0.00029 -0.00284 -0.00382 -0.00945 D18 -1.36583 -0.00094 -0.00790 -0.01749 -0.04034 -1.40616 D19 -0.00411 0.00008 0.00250 -0.00029 0.00210 -0.00201 D20 3.13987 -0.00013 -0.00577 0.00096 -0.00431 3.13556 D21 1.77967 -0.00077 -0.01397 -0.01369 -0.04083 1.73884 D22 1.13767 0.00007 0.01117 0.01679 0.03867 1.17634 D23 -1.00240 -0.00016 0.03746 0.02479 0.06347 -0.93893 D24 3.11151 0.00007 0.01328 0.01881 0.03725 -3.13442 D25 3.11151 0.00007 0.01328 0.01880 0.03725 -3.13442 D26 0.97145 -0.00015 0.03957 0.02680 0.06205 1.03349 D27 -1.19782 0.00008 0.01540 0.02083 0.03583 -1.16199 D28 -1.00243 -0.00016 0.03744 0.02479 0.06346 -0.93897 D29 3.14069 -0.00038 0.06374 0.03278 0.08826 -3.05424 D30 0.97141 -0.00015 0.03956 0.02681 0.06204 1.03345 D31 -1.36589 -0.00094 -0.00792 -0.01748 -0.04035 -1.40623 D32 1.77962 -0.00077 -0.01397 -0.01369 -0.04084 1.73878 D33 -0.00564 -0.00030 0.00029 -0.00284 -0.00382 -0.00945 D34 3.13987 -0.00013 -0.00576 0.00095 -0.00431 3.13556 D35 3.13357 -0.00008 0.00855 -0.00408 0.00260 3.13617 D36 -0.00411 0.00008 0.00250 -0.00029 0.00210 -0.00200 D37 2.08273 0.00023 0.03902 0.00661 0.04223 2.12496 D38 -2.10828 0.00016 0.03944 0.00701 0.04415 -2.06413 D39 -0.05200 -0.00027 0.03689 0.00848 0.04268 -0.00931 D40 -1.06264 0.00007 0.04478 0.00295 0.04271 -1.01993 D41 1.02954 0.00000 0.04521 0.00336 0.04463 1.07416 D42 3.08582 -0.00043 0.04265 0.00483 0.04316 3.12899 Item Value Threshold Converged? Maximum Force 0.003123 0.000450 NO RMS Force 0.000673 0.000300 NO Maximum Displacement 0.121775 0.001800 NO RMS Displacement 0.041730 0.001200 NO Predicted change in Energy=-6.015733D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.059064 -0.722193 0.279125 2 6 0 0.112469 -1.532632 -0.218816 3 6 0 1.010219 -2.104806 0.549348 4 1 0 -1.059937 -0.687063 1.363313 5 1 0 -1.980446 -1.207570 -0.032418 6 1 0 1.824232 -2.676302 0.145997 7 1 0 0.964071 -2.017778 1.619015 8 1 0 0.185565 -1.631196 -1.288593 9 6 0 1.011184 2.104380 -0.549346 10 6 0 0.113208 1.532544 0.218815 11 6 0 -1.058717 0.722671 -0.279129 12 1 0 0.964949 2.017452 -1.619017 13 1 0 1.825469 2.675483 -0.145989 14 1 0 -1.979864 1.208492 0.032418 15 1 0 -1.059611 0.687548 -1.363318 16 1 0 0.186392 1.630999 1.288597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509056 0.000000 3 C 2.503313 1.312788 0.000000 4 H 1.084758 2.143049 2.637818 0.000000 5 H 1.087012 2.126195 3.176092 1.751094 0.000000 6 H 3.485636 2.090741 1.073273 3.709092 4.082227 7 H 2.750804 2.082838 1.074193 2.435733 3.471865 8 H 2.198438 1.076792 2.069393 3.078193 2.539496 9 C 3.600250 3.760956 4.350215 3.967361 4.492891 10 C 2.541987 3.096260 3.760877 2.759131 3.457561 11 C 1.548960 2.541989 3.600207 2.164478 2.153202 12 H 3.899388 3.910292 4.657990 4.506535 4.646872 13 H 4.477215 4.543997 4.898907 4.680841 5.438381 14 H 2.153202 3.457563 4.492856 2.492123 2.416932 15 H 2.164483 2.759140 3.967332 3.053534 2.492128 16 H 2.847403 3.505185 3.896334 2.632932 3.807590 6 7 8 9 10 6 H 0.000000 7 H 1.828472 0.000000 8 H 2.415683 3.034749 0.000000 9 C 4.898925 4.657917 3.896493 0.000000 10 C 4.543929 3.910155 3.505249 1.312794 0.000000 11 C 4.477180 3.899318 2.847445 2.503323 1.509056 12 H 5.087727 5.173774 3.745565 1.074193 2.082841 13 H 5.359744 5.087627 4.747875 1.073274 2.090748 14 H 5.438351 4.646812 3.807622 3.176071 2.126194 15 H 4.680819 4.506482 2.632987 2.637831 2.143051 16 H 4.747725 3.745335 4.157382 2.069397 1.076792 11 12 13 14 15 11 C 0.000000 12 H 2.750815 0.000000 13 H 3.485646 1.828472 0.000000 14 H 1.087012 3.471826 4.082211 0.000000 15 H 1.084758 2.435749 3.709105 1.751093 0.000000 16 H 2.198436 3.034751 2.415689 2.539520 3.078193 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758125 1.072946 -0.158403 2 6 0 1.476904 -0.098773 0.464236 3 6 0 2.165762 -0.996669 -0.201098 4 1 0 0.899118 1.073812 -1.233958 5 1 0 1.186831 1.994217 0.227687 6 1 0 2.664165 -1.810812 0.289496 7 1 0 2.253201 -0.950515 -1.270731 8 1 0 1.400825 -0.171877 1.535846 9 6 0 -2.165819 -0.996620 0.201114 10 6 0 -1.476870 -0.098790 -0.464228 11 6 0 -0.758096 1.072949 0.158381 12 1 0 -2.253336 -0.950391 1.270738 13 1 0 -2.664218 -1.810775 -0.289463 14 1 0 -1.186805 1.994207 -0.227739 15 1 0 -0.899096 1.073850 1.233936 16 1 0 -1.400717 -0.171966 -1.535828 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7030118 2.1994128 1.7906873 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8456048594 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\{Frozen second optimisation}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000002 0.005129 0.000000 Ang= 0.59 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4722905. 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(RHF) = -231.691548059 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0017 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 -0.000370279 -0.000856749 0.000208447 2 6 -0.002140051 0.002137908 -0.002195132 3 6 0.001493529 -0.000784539 0.002524817 4 1 0.000588554 -0.000865506 0.000150077 5 1 -0.000297580 0.000223844 0.000360972 6 1 -0.000007727 0.000104153 0.000311201 7 1 0.001103043 -0.000891783 0.000516550 8 1 -0.000369815 0.000365258 -0.000178485 9 6 0.001488243 0.000779997 -0.002521492 10 6 -0.002136096 -0.002132926 0.002191942 11 6 -0.000368814 0.000857339 -0.000209208 12 1 0.001103500 0.000891178 -0.000516604 13 1 -0.000008294 -0.000104308 -0.000310759 14 1 -0.000297580 -0.000223803 -0.000360677 15 1 0.000589144 0.000864981 -0.000149928 16 1 -0.000369778 -0.000365044 0.000178280 ------------------------------------------------------------------- Cartesian Forces: Max 0.002524817 RMS 0.001082700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003901417 RMS 0.000737065 Search for a local minimum. Step number 20 out of a maximum of 98 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 18 19 20 DE= -7.92D-05 DEPred=-6.02D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 3.5400D+00 9.0935D-01 Trust test= 1.32D+00 RLast= 3.03D-01 DXMaxT set to 2.10D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00038 0.00230 0.01049 0.01775 0.02092 Eigenvalues --- 0.02970 0.03206 0.03355 0.03669 0.03675 Eigenvalues --- 0.04153 0.05304 0.05594 0.05824 0.07038 Eigenvalues --- 0.08421 0.09211 0.09859 0.10067 0.10743 Eigenvalues --- 0.10838 0.11915 0.13169 0.14587 0.15921 Eigenvalues --- 0.16000 0.21861 0.24772 0.33246 0.36244 Eigenvalues --- 0.36253 0.36365 0.36483 0.36493 0.36502 Eigenvalues --- 0.36518 0.36558 0.36636 0.37306 0.42952 Eigenvalues --- 0.45681 0.95351 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-6.97009654D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.83267 -1.38157 1.34602 -1.62724 0.83013 Iteration 1 RMS(Cart)= 0.03385933 RMS(Int)= 0.00132277 Iteration 2 RMS(Cart)= 0.00071092 RMS(Int)= 0.00119952 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00119952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85170 -0.00052 -0.00331 0.00171 -0.00135 2.85035 R2 2.04990 0.00012 0.00036 -0.00003 0.00033 2.05023 R3 2.05415 0.00005 0.00024 -0.00001 0.00023 2.05439 R4 2.92711 0.00078 0.00324 0.00064 0.00264 2.92975 R5 2.48081 0.00390 0.00416 0.00047 0.00327 2.48408 R6 2.03484 0.00012 0.00039 -0.00043 -0.00005 2.03480 R7 2.02819 -0.00018 -0.00056 0.00044 -0.00012 2.02807 R8 2.02993 0.00039 0.00052 -0.00020 0.00032 2.03025 R9 8.22071 0.00027 0.13090 -0.01315 0.11882 8.33954 R10 2.48082 0.00389 0.00413 0.00050 0.00327 2.48409 R11 2.02993 0.00039 0.00052 -0.00020 0.00032 2.03025 R12 2.02819 -0.00018 -0.00056 0.00044 -0.00012 2.02807 R13 2.85170 -0.00052 -0.00331 0.00171 -0.00135 2.85035 R14 2.03484 0.00012 0.00038 -0.00043 -0.00005 2.03480 R15 2.05416 0.00005 0.00024 -0.00001 0.00023 2.05439 R16 2.04990 0.00012 0.00036 -0.00003 0.00033 2.05023 A1 1.92603 -0.00047 -0.00566 -0.00070 -0.00533 1.92071 A2 1.90040 0.00042 0.00351 0.00301 0.00514 1.90554 A3 1.96261 -0.00062 -0.00130 -0.00213 -0.00274 1.95987 A4 1.87573 -0.00020 -0.00026 -0.00066 -0.00083 1.87490 A5 1.90711 0.00083 0.00525 -0.00050 0.00381 1.91092 A6 1.88958 0.00006 -0.00149 0.00108 0.00012 1.88970 A7 2.17961 -0.00056 -0.00058 0.00049 -0.00002 2.17959 A8 2.01493 -0.00026 -0.00199 0.00077 -0.00110 2.01384 A9 2.08864 0.00081 0.00225 -0.00126 0.00111 2.08976 A10 2.13038 -0.00011 -0.00633 0.00260 -0.00228 2.12810 A11 2.11529 0.00080 0.00865 0.00078 0.00724 2.12253 A12 0.96508 -0.00003 -0.03511 -0.00112 -0.03571 0.92938 A13 2.03751 -0.00069 -0.00241 -0.00338 -0.00496 2.03255 A14 2.00439 -0.00055 -0.00531 -0.00390 -0.01019 1.99420 A15 1.74479 0.00108 0.03707 0.00516 0.04426 1.78905 A16 0.96502 -0.00003 -0.03512 -0.00112 -0.03571 0.92931 A17 1.74486 0.00108 0.03708 0.00515 0.04427 1.78913 A18 2.00437 -0.00055 -0.00532 -0.00390 -0.01019 1.99417 A19 2.11529 0.00080 0.00866 0.00078 0.00724 2.12253 A20 2.13038 -0.00011 -0.00634 0.00260 -0.00228 2.12810 A21 2.03751 -0.00069 -0.00240 -0.00339 -0.00496 2.03255 A22 2.17961 -0.00056 -0.00058 0.00048 -0.00002 2.17959 A23 2.08864 0.00082 0.00225 -0.00126 0.00112 2.08976 A24 2.01493 -0.00026 -0.00198 0.00077 -0.00110 2.01383 A25 1.96260 -0.00062 -0.00130 -0.00213 -0.00273 1.95987 A26 1.88958 0.00006 -0.00149 0.00108 0.00012 1.88970 A27 1.90711 0.00083 0.00525 -0.00050 0.00381 1.91093 A28 1.90040 0.00042 0.00350 0.00302 0.00514 1.90553 A29 1.92603 -0.00047 -0.00565 -0.00071 -0.00533 1.92071 A30 1.87573 -0.00020 -0.00026 -0.00066 -0.00083 1.87490 D1 -0.00941 -0.00026 0.04121 0.00336 0.04394 0.03454 D2 3.12891 -0.00041 0.04413 0.00149 0.04450 -3.10978 D3 -2.06423 0.00001 0.04266 0.00277 0.04499 -2.01924 D4 1.07408 -0.00015 0.04559 0.00090 0.04555 1.11963 D5 2.12486 0.00004 0.04302 0.00073 0.04311 2.16797 D6 -1.02001 -0.00011 0.04595 -0.00114 0.04367 -0.97635 D7 -1.14655 0.00020 0.01363 0.00960 0.02107 -1.12548 D8 3.03629 0.00002 0.01111 0.00643 0.01628 3.05257 D9 0.99839 -0.00023 0.00943 0.00688 0.01512 1.01350 D10 0.99838 -0.00023 0.00942 0.00689 0.01512 1.01350 D11 -1.10196 -0.00041 0.00691 0.00372 0.01033 -1.09164 D12 -3.13987 -0.00067 0.00522 0.00417 0.00916 -3.13070 D13 3.03629 0.00002 0.01111 0.00643 0.01628 3.05257 D14 0.93594 -0.00016 0.00859 0.00327 0.01149 0.94743 D15 -1.10196 -0.00041 0.00691 0.00372 0.01033 -1.09164 D16 3.13618 -0.00028 0.00089 0.00067 0.00096 3.13714 D17 -0.00945 -0.00009 0.00262 -0.00073 0.00148 -0.00796 D18 -1.40616 -0.00096 -0.01948 -0.00661 -0.02981 -1.43597 D19 -0.00201 -0.00011 -0.00217 0.00261 0.00039 -0.00162 D20 3.13556 0.00007 -0.00044 0.00121 0.00091 3.13647 D21 1.73884 -0.00079 -0.02254 -0.00467 -0.03038 1.70846 D22 1.17634 -0.00007 0.01882 0.00146 0.02301 1.19935 D23 -0.93893 -0.00031 0.03439 0.00387 0.03877 -0.90016 D24 -3.13442 0.00009 0.01149 0.00660 0.01930 -3.11511 D25 -3.13442 0.00010 0.01150 0.00660 0.01930 -3.11512 D26 1.03349 -0.00014 0.02707 0.00901 0.03506 1.06855 D27 -1.16199 0.00026 0.00418 0.01174 0.01559 -1.14640 D28 -0.93897 -0.00031 0.03437 0.00388 0.03877 -0.90020 D29 -3.05424 -0.00055 0.04994 0.00630 0.05453 -2.99971 D30 1.03345 -0.00014 0.02705 0.00903 0.03506 1.06852 D31 -1.40623 -0.00096 -0.01950 -0.00660 -0.02981 -1.43605 D32 1.73878 -0.00079 -0.02255 -0.00467 -0.03039 1.70839 D33 -0.00945 -0.00009 0.00262 -0.00073 0.00148 -0.00797 D34 3.13556 0.00007 -0.00043 0.00120 0.00091 3.13647 D35 3.13617 -0.00028 0.00088 0.00068 0.00096 3.13713 D36 -0.00200 -0.00011 -0.00217 0.00261 0.00039 -0.00161 D37 2.12496 0.00004 0.04304 0.00072 0.04312 2.16808 D38 -2.06413 0.00001 0.04268 0.00276 0.04500 -2.01913 D39 -0.00931 -0.00026 0.04123 0.00336 0.04395 0.03464 D40 -1.01993 -0.00011 0.04596 -0.00114 0.04368 -0.97625 D41 1.07416 -0.00015 0.04560 0.00090 0.04556 1.11973 D42 3.12899 -0.00041 0.04414 0.00150 0.04451 -3.10969 Item Value Threshold Converged? Maximum Force 0.003901 0.000450 NO RMS Force 0.000737 0.000300 NO Maximum Displacement 0.129216 0.001800 NO RMS Displacement 0.033892 0.001200 NO Predicted change in Energy=-9.113472D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.055168 -0.722536 0.280173 2 6 0 0.125040 -1.525415 -0.207257 3 6 0 0.994383 -2.131798 0.570238 4 1 0 -1.060729 -0.690345 1.364615 5 1 0 -1.973927 -1.210333 -0.035736 6 1 0 1.816309 -2.695082 0.171580 7 1 0 0.920075 -2.086124 1.641055 8 1 0 0.231097 -1.587255 -1.277002 9 6 0 0.995358 2.131383 -0.570235 10 6 0 0.125780 1.525319 0.207257 11 6 0 -1.054817 0.723012 -0.280177 12 1 0 0.920979 2.085830 -1.641052 13 1 0 1.817555 2.694268 -0.171573 14 1 0 -1.973340 1.211254 0.035733 15 1 0 -1.060393 0.690829 -1.364620 16 1 0 0.231914 1.587025 1.277002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508341 0.000000 3 C 2.504160 1.314517 0.000000 4 H 1.084934 2.138731 2.632927 0.000000 5 H 1.087135 2.129403 3.166570 1.750800 0.000000 6 H 3.485414 2.090940 1.073210 3.704005 4.075948 7 H 2.759159 2.088716 1.074364 2.438894 3.457439 8 H 2.197046 1.076767 2.071576 3.074314 2.558308 9 C 3.615619 3.776423 4.413093 3.991652 4.502156 10 C 2.540237 3.078765 3.776338 2.767028 3.457109 11 C 1.550355 2.540237 3.615573 2.168630 2.154608 12 H 3.934868 3.966154 4.762729 4.546246 4.671425 13 H 4.486776 4.546603 4.951647 4.701063 5.444235 14 H 2.154608 3.457108 4.502118 2.492963 2.422642 15 H 2.168633 2.767034 3.991616 3.058817 2.492969 16 H 2.825654 3.449888 3.861414 2.620118 3.796607 6 7 8 9 10 6 H 0.000000 7 H 1.825766 0.000000 8 H 2.416313 3.039510 0.000000 9 C 4.951668 4.762650 3.861591 0.000000 10 C 4.546531 3.966006 3.449961 1.314524 0.000000 11 C 4.486738 3.934791 2.825698 2.504168 1.508342 12 H 5.190798 5.308243 3.755001 1.074364 2.088723 13 H 5.400264 5.190688 4.697900 1.073210 2.090947 14 H 5.444204 4.671361 3.796639 3.166543 2.129403 15 H 4.701034 4.546186 2.620170 2.632936 2.138732 16 H 4.697735 3.754747 4.074187 2.071583 1.076767 11 12 13 14 15 11 C 0.000000 12 H 2.759171 0.000000 13 H 3.485422 1.825765 0.000000 14 H 1.087135 3.457394 4.075928 0.000000 15 H 1.084934 2.438909 3.704013 1.750800 0.000000 16 H 2.197044 3.039517 2.416323 2.558339 3.074311 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760435 1.069188 -0.150546 2 6 0 1.466297 -0.111203 0.468751 3 6 0 2.198166 -0.980702 -0.191775 4 1 0 0.916871 1.074739 -1.224129 5 1 0 1.186246 1.987836 0.245222 6 1 0 2.683553 -1.802755 0.298539 7 1 0 2.338977 -0.906400 -1.254277 8 1 0 1.341588 -0.217257 1.533001 9 6 0 -2.198226 -0.980648 0.191793 10 6 0 -1.466262 -0.111226 -0.468741 11 6 0 -0.760406 1.069188 0.150521 12 1 0 -2.339121 -0.906263 1.254278 13 1 0 -2.683606 -1.802719 -0.298498 14 1 0 -1.186221 1.987821 -0.245279 15 1 0 -0.916847 1.074774 1.224103 16 1 0 -1.341470 -0.217363 -1.532974 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7876378 2.1682828 1.7759199 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6349589228 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\{Frozen second optimisation}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000001 0.004148 0.000000 Ang= 0.48 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4722959. 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(RHF) = -231.691650060 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0017 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 -0.000384536 -0.000098110 0.000051892 2 6 -0.000792974 0.000963309 -0.000957985 3 6 0.000690791 -0.000348005 0.000907898 4 1 0.000152826 -0.000182421 0.000029953 5 1 0.000010313 0.000031040 0.000095781 6 1 0.000009948 -0.000019593 0.000085887 7 1 0.000410049 -0.000316827 0.000257197 8 1 -0.000096320 0.000084063 -0.000069620 9 6 0.000685759 0.000343455 -0.000903326 10 6 -0.000788325 -0.000958899 0.000953408 11 6 -0.000384148 0.000098627 -0.000052380 12 1 0.000409791 0.000316266 -0.000256979 13 1 0.000009490 0.000019577 -0.000085370 14 1 0.000010420 -0.000031051 -0.000095681 15 1 0.000152812 0.000182190 -0.000029943 16 1 -0.000095895 -0.000083619 0.000069268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963309 RMS 0.000431407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001649090 RMS 0.000287912 Search for a local minimum. Step number 21 out of a maximum of 98 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 19 20 21 DE= -1.02D-04 DEPred=-9.11D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-01 DXNew= 3.5400D+00 7.3581D-01 Trust test= 1.12D+00 RLast= 2.45D-01 DXMaxT set to 2.10D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 ITU= 0 Eigenvalues --- 0.00056 0.00232 0.00896 0.01679 0.02092 Eigenvalues --- 0.02951 0.03065 0.03312 0.03505 0.03670 Eigenvalues --- 0.04065 0.05264 0.05573 0.05786 0.06956 Eigenvalues --- 0.08431 0.09221 0.09719 0.09871 0.10698 Eigenvalues --- 0.11056 0.11582 0.13203 0.14506 0.15720 Eigenvalues --- 0.16000 0.21867 0.24018 0.34632 0.36244 Eigenvalues --- 0.36253 0.36408 0.36483 0.36501 0.36502 Eigenvalues --- 0.36518 0.36546 0.36607 0.38210 0.42986 Eigenvalues --- 0.45687 0.86693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.04225007D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48318 -0.53564 0.05779 -0.20107 0.19573 Iteration 1 RMS(Cart)= 0.00718357 RMS(Int)= 0.00062135 Iteration 2 RMS(Cart)= 0.00001319 RMS(Int)= 0.00062126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85035 0.00003 -0.00026 0.00026 0.00014 2.85049 R2 2.05023 0.00002 0.00000 0.00006 0.00006 2.05029 R3 2.05439 -0.00005 -0.00006 -0.00021 -0.00027 2.05411 R4 2.92975 -0.00001 0.00215 -0.00100 0.00076 2.93051 R5 2.48408 0.00165 0.00110 0.00055 0.00118 2.48525 R6 2.03480 0.00005 -0.00006 0.00007 0.00001 2.03481 R7 2.02807 -0.00001 -0.00006 0.00008 0.00002 2.02809 R8 2.03025 0.00021 0.00011 0.00030 0.00041 2.03066 R9 8.33954 0.00001 -0.02652 -0.01357 -0.03976 8.29978 R10 2.48409 0.00164 0.00110 0.00053 0.00116 2.48525 R11 2.03025 0.00021 0.00011 0.00030 0.00041 2.03066 R12 2.02807 -0.00001 -0.00006 0.00008 0.00002 2.02809 R13 2.85035 0.00003 -0.00026 0.00026 0.00014 2.85049 R14 2.03480 0.00005 -0.00006 0.00007 0.00001 2.03481 R15 2.05439 -0.00005 -0.00006 -0.00021 -0.00027 2.05411 R16 2.05023 0.00002 0.00000 0.00006 0.00006 2.05029 A1 1.92071 -0.00007 -0.00200 0.00061 -0.00095 1.91976 A2 1.90554 0.00010 0.00296 -0.00065 0.00178 1.90732 A3 1.95987 -0.00027 -0.00291 -0.00050 -0.00327 1.95660 A4 1.87490 -0.00006 0.00006 0.00031 0.00039 1.87529 A5 1.91092 0.00020 0.00119 -0.00013 0.00068 1.91161 A6 1.88970 0.00011 0.00088 0.00039 0.00155 1.89126 A7 2.17959 -0.00021 -0.00007 0.00031 0.00044 2.18003 A8 2.01384 -0.00003 -0.00055 0.00021 -0.00044 2.01339 A9 2.08976 0.00024 0.00063 -0.00052 0.00000 2.08976 A10 2.12810 -0.00002 -0.00056 -0.00046 0.00043 2.12853 A11 2.12253 0.00027 0.00259 0.00102 0.00201 2.12454 A12 0.92938 0.00003 0.00502 0.00125 0.00640 0.93578 A13 2.03255 -0.00025 -0.00204 -0.00056 -0.00243 2.03012 A14 1.99420 -0.00019 -0.00101 -0.00170 -0.00361 1.99059 A15 1.78905 0.00036 -0.00194 0.00107 0.00045 1.78950 A16 0.92931 0.00003 0.00502 0.00125 0.00641 0.93572 A17 1.78913 0.00036 -0.00194 0.00107 0.00044 1.78957 A18 1.99417 -0.00019 -0.00101 -0.00170 -0.00361 1.99057 A19 2.12253 0.00027 0.00259 0.00101 0.00200 2.12453 A20 2.12810 -0.00002 -0.00056 -0.00046 0.00042 2.12853 A21 2.03255 -0.00025 -0.00204 -0.00055 -0.00242 2.03012 A22 2.17959 -0.00021 -0.00008 0.00031 0.00044 2.18003 A23 2.08976 0.00024 0.00063 -0.00052 0.00000 2.08976 A24 2.01383 -0.00003 -0.00055 0.00022 -0.00044 2.01340 A25 1.95987 -0.00027 -0.00291 -0.00051 -0.00327 1.95660 A26 1.88970 0.00011 0.00088 0.00039 0.00155 1.89125 A27 1.91093 0.00020 0.00119 -0.00013 0.00068 1.91161 A28 1.90553 0.00010 0.00296 -0.00065 0.00178 1.90732 A29 1.92071 -0.00007 -0.00200 0.00061 -0.00095 1.91976 A30 1.87490 -0.00006 0.00006 0.00031 0.00039 1.87529 D1 0.03454 -0.00002 -0.00133 -0.00247 -0.00407 0.03047 D2 -3.10978 -0.00011 0.00212 -0.00297 -0.00128 -3.11106 D3 -2.01924 0.00002 -0.00201 -0.00282 -0.00505 -2.02429 D4 1.11963 -0.00006 0.00144 -0.00332 -0.00226 1.11737 D5 2.16797 -0.00001 -0.00326 -0.00255 -0.00611 2.16186 D6 -0.97635 -0.00009 0.00019 -0.00305 -0.00332 -0.97967 D7 -1.12548 0.00006 -0.00255 0.00474 0.00128 -1.12420 D8 3.05257 0.00003 -0.00502 0.00561 0.00006 3.05263 D9 1.01350 -0.00007 -0.00625 0.00509 -0.00166 1.01184 D10 1.01350 -0.00007 -0.00624 0.00508 -0.00167 1.01184 D11 -1.09164 -0.00010 -0.00872 0.00595 -0.00289 -1.09452 D12 -3.13070 -0.00020 -0.00994 0.00543 -0.00461 -3.13531 D13 3.05257 0.00003 -0.00502 0.00561 0.00006 3.05263 D14 0.94743 0.00001 -0.00750 0.00647 -0.00116 0.94627 D15 -1.09164 -0.00010 -0.00872 0.00595 -0.00289 -1.09452 D16 3.13714 -0.00013 0.00175 -0.00057 0.00097 3.13810 D17 -0.00796 -0.00003 0.00335 -0.00031 0.00280 -0.00516 D18 -1.43597 -0.00036 0.00235 -0.00191 -0.00083 -1.43680 D19 -0.00162 -0.00005 -0.00184 -0.00004 -0.00194 -0.00355 D20 3.13647 0.00005 -0.00024 0.00021 -0.00010 3.13637 D21 1.70846 -0.00027 -0.00123 -0.00139 -0.00373 1.70473 D22 1.19935 -0.00009 -0.00787 -0.00035 -0.00626 1.19309 D23 -0.90016 -0.00016 -0.00723 -0.00062 -0.00732 -0.90748 D24 -3.11511 0.00000 -0.00337 0.00034 -0.00239 -3.11751 D25 -3.11512 0.00000 -0.00337 0.00035 -0.00239 -3.11751 D26 1.06855 -0.00006 -0.00273 0.00008 -0.00346 1.06510 D27 -1.14640 0.00010 0.00114 0.00104 0.00147 -1.14493 D28 -0.90020 -0.00016 -0.00723 -0.00062 -0.00732 -0.90753 D29 -2.99971 -0.00022 -0.00659 -0.00089 -0.00839 -3.00810 D30 1.06852 -0.00006 -0.00272 0.00007 -0.00346 1.06506 D31 -1.43605 -0.00036 0.00235 -0.00191 -0.00082 -1.43687 D32 1.70839 -0.00027 -0.00123 -0.00139 -0.00373 1.70467 D33 -0.00797 -0.00003 0.00335 -0.00031 0.00281 -0.00517 D34 3.13647 0.00005 -0.00024 0.00022 -0.00010 3.13637 D35 3.13713 -0.00013 0.00175 -0.00057 0.00096 3.13809 D36 -0.00161 -0.00005 -0.00184 -0.00005 -0.00194 -0.00355 D37 2.16808 -0.00001 -0.00326 -0.00255 -0.00612 2.16196 D38 -2.01913 0.00002 -0.00201 -0.00282 -0.00506 -2.02419 D39 0.03464 -0.00002 -0.00133 -0.00247 -0.00407 0.03057 D40 -0.97625 -0.00009 0.00019 -0.00305 -0.00333 -0.97958 D41 1.11973 -0.00006 0.00144 -0.00332 -0.00227 1.11746 D42 -3.10969 -0.00011 0.00212 -0.00297 -0.00128 -3.11097 Item Value Threshold Converged? Maximum Force 0.001649 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.025578 0.001800 NO RMS Displacement 0.007182 0.001200 NO Predicted change in Energy=-9.301680D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.059682 -0.722603 0.280547 2 6 0 0.122635 -1.521557 -0.208440 3 6 0 0.998397 -2.121550 0.567861 4 1 0 -1.062884 -0.690696 1.365038 5 1 0 -1.978120 -1.211679 -0.033813 6 1 0 1.822056 -2.681553 0.168133 7 1 0 0.928472 -2.076101 1.639200 8 1 0 0.226227 -1.584094 -1.278393 9 6 0 0.999362 2.121125 -0.567855 10 6 0 0.123372 1.521466 0.208438 11 6 0 -1.059331 0.723085 -0.280553 12 1 0 0.929365 2.075789 -1.639194 13 1 0 1.823288 2.680732 -0.168122 14 1 0 -1.977532 1.212607 0.033808 15 1 0 -1.062549 0.691183 -1.365044 16 1 0 0.227043 1.583878 1.278391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508413 0.000000 3 C 2.505054 1.315140 0.000000 4 H 1.084965 2.138134 2.632815 0.000000 5 H 1.086990 2.130655 3.170100 1.750961 0.000000 6 H 3.486336 2.091753 1.073219 3.703914 4.079541 7 H 2.762363 2.090613 1.074581 2.441313 3.463304 8 H 2.196821 1.076774 2.072139 3.073710 2.558675 9 C 3.611958 3.763903 4.392054 3.986888 4.500910 10 C 2.537846 3.071445 3.763830 2.763800 3.456160 11 C 1.550757 2.537846 3.611925 2.169507 2.156007 12 H 3.933537 3.954589 4.742732 4.543997 4.673133 13 H 4.482802 4.533551 4.927883 4.695434 5.442390 14 H 2.156007 3.456159 4.500885 2.496260 2.425229 15 H 2.169509 2.763804 3.986864 3.059892 2.496264 16 H 2.823333 3.444603 3.850978 2.616315 3.794702 6 7 8 9 10 6 H 0.000000 7 H 1.824583 0.000000 8 H 2.417339 3.040982 0.000000 9 C 4.927902 4.742660 3.851136 0.000000 10 C 4.533489 3.954460 3.444669 1.315135 0.000000 11 C 4.482775 3.933479 2.823370 2.505050 1.508414 12 H 5.166782 5.290185 3.744238 1.074580 2.090609 13 H 5.372818 5.166679 4.687435 1.073219 2.091748 14 H 5.442370 4.673087 3.794728 3.170064 2.130654 15 H 4.695415 4.543953 2.616359 2.632816 2.138136 16 H 4.687285 3.744013 4.071018 2.072133 1.076774 11 12 13 14 15 11 C 0.000000 12 H 2.762359 0.000000 13 H 3.486333 1.824584 0.000000 14 H 1.086990 3.463246 4.079510 0.000000 15 H 1.084965 2.441314 3.703914 1.750961 0.000000 16 H 2.196822 3.040976 2.417331 2.558706 3.073711 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760520 1.073071 -0.151129 2 6 0 1.462433 -0.109425 0.468816 3 6 0 2.187606 -0.985341 -0.191857 4 1 0 0.916927 1.076263 -1.224756 5 1 0 1.187973 1.991400 0.243210 6 1 0 2.669722 -1.809124 0.298801 7 1 0 2.328413 -0.915423 -1.254875 8 1 0 1.338687 -0.213014 1.533428 9 6 0 -2.187653 -0.985293 0.191875 10 6 0 -1.462400 -0.109456 -0.468805 11 6 0 -0.760500 1.073068 0.151102 12 1 0 -2.328539 -0.915289 1.254878 13 1 0 -2.669763 -1.809094 -0.298759 14 1 0 -1.187963 1.991378 -0.243270 15 1 0 -0.916911 1.076296 1.224729 16 1 0 -1.338580 -0.213130 -1.533400 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7524764 2.1834867 1.7829123 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7300993211 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\{Frozen second optimisation}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000091 -0.000001 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4722959. 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(RHF) = -231.691663565 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0018 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 -0.000098890 -0.000004171 -0.000021460 2 6 -0.000292142 0.000460616 -0.000389870 3 6 0.000218156 -0.000296128 0.000621023 4 1 0.000037242 -0.000056176 -0.000011055 5 1 0.000018503 -0.000012442 -0.000002369 6 1 0.000005387 0.000061892 -0.000104532 7 1 0.000183889 -0.000105219 0.000069008 8 1 -0.000072225 -0.000009043 -0.000043909 9 6 0.000222311 0.000298833 -0.000624802 10 6 -0.000296579 -0.000462829 0.000393261 11 6 -0.000098780 0.000003903 0.000021984 12 1 0.000184352 0.000105167 -0.000069163 13 1 0.000005584 -0.000061849 0.000104256 14 1 0.000018514 0.000012316 0.000002440 15 1 0.000037343 0.000056237 0.000011022 16 1 -0.000072664 0.000008892 0.000044165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624802 RMS 0.000210692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000686808 RMS 0.000119357 Search for a local minimum. Step number 22 out of a maximum of 98 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 19 20 21 22 DE= -1.35D-05 DEPred=-9.30D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 4.80D-02 DXNew= 3.5400D+00 1.4385D-01 Trust test= 1.45D+00 RLast= 4.80D-02 DXMaxT set to 2.10D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 0 0 Eigenvalues --- 0.00053 0.00225 0.00973 0.01508 0.02092 Eigenvalues --- 0.02717 0.02962 0.03328 0.03529 0.03675 Eigenvalues --- 0.04046 0.05278 0.05575 0.05733 0.06995 Eigenvalues --- 0.08294 0.09224 0.09852 0.09942 0.10326 Eigenvalues --- 0.11019 0.12349 0.13175 0.14528 0.16000 Eigenvalues --- 0.16044 0.21864 0.24241 0.34435 0.36244 Eigenvalues --- 0.36253 0.36337 0.36483 0.36483 0.36502 Eigenvalues --- 0.36518 0.36553 0.36610 0.38675 0.42962 Eigenvalues --- 0.45687 0.71304 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.13057172D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13467 -0.01241 -0.08980 -0.05267 0.02022 Iteration 1 RMS(Cart)= 0.00541757 RMS(Int)= 0.00003449 Iteration 2 RMS(Cart)= 0.00001886 RMS(Int)= 0.00003102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85049 -0.00004 -0.00031 0.00023 -0.00008 2.85041 R2 2.05029 -0.00001 0.00007 -0.00006 0.00000 2.05029 R3 2.05411 -0.00001 0.00000 0.00000 0.00000 2.05411 R4 2.93051 -0.00006 0.00054 -0.00048 0.00007 2.93058 R5 2.48525 0.00068 0.00070 0.00022 0.00093 2.48619 R6 2.03481 0.00004 0.00001 0.00003 0.00004 2.03485 R7 2.02809 0.00001 -0.00003 0.00011 0.00008 2.02817 R8 2.03066 0.00005 0.00012 0.00000 0.00012 2.03079 R9 8.29978 0.00005 0.01390 0.00116 0.01505 8.31483 R10 2.48525 0.00069 0.00069 0.00024 0.00095 2.48619 R11 2.03066 0.00005 0.00012 0.00000 0.00012 2.03079 R12 2.02809 0.00001 -0.00003 0.00011 0.00008 2.02817 R13 2.85049 -0.00004 -0.00031 0.00023 -0.00008 2.85041 R14 2.03481 0.00004 0.00001 0.00003 0.00004 2.03485 R15 2.05411 -0.00001 0.00000 0.00000 0.00000 2.05411 R16 2.05029 -0.00001 0.00007 -0.00006 0.00000 2.05029 A1 1.91976 -0.00003 -0.00102 0.00052 -0.00052 1.91923 A2 1.90732 0.00002 0.00100 -0.00049 0.00052 1.90784 A3 1.95660 -0.00008 -0.00080 0.00008 -0.00069 1.95591 A4 1.87529 -0.00001 -0.00006 0.00020 0.00014 1.87544 A5 1.91161 0.00005 0.00079 -0.00033 0.00046 1.91206 A6 1.89126 0.00005 0.00014 0.00002 0.00015 1.89140 A7 2.18003 -0.00009 0.00004 0.00058 0.00060 2.18063 A8 2.01339 -0.00002 -0.00026 -0.00009 -0.00035 2.01305 A9 2.08976 0.00010 0.00023 -0.00049 -0.00025 2.08951 A10 2.12853 -0.00008 -0.00042 -0.00111 -0.00162 2.12691 A11 2.12454 0.00012 0.00150 0.00095 0.00255 2.12708 A12 0.93578 0.00000 -0.00465 -0.00103 -0.00566 0.93011 A13 2.03012 -0.00004 -0.00108 0.00016 -0.00093 2.02919 A14 1.99059 -0.00014 -0.00183 -0.00120 -0.00302 1.98757 A15 1.78950 0.00015 0.00672 0.00171 0.00837 1.79787 A16 0.93572 0.00000 -0.00465 -0.00103 -0.00566 0.93005 A17 1.78957 0.00015 0.00672 0.00171 0.00837 1.79794 A18 1.99057 -0.00014 -0.00183 -0.00120 -0.00302 1.98755 A19 2.12453 0.00012 0.00150 0.00096 0.00255 2.12709 A20 2.12853 -0.00008 -0.00042 -0.00111 -0.00162 2.12691 A21 2.03012 -0.00004 -0.00108 0.00015 -0.00093 2.02919 A22 2.18003 -0.00009 0.00003 0.00058 0.00060 2.18063 A23 2.08976 0.00011 0.00023 -0.00048 -0.00025 2.08951 A24 2.01340 -0.00002 -0.00026 -0.00010 -0.00035 2.01304 A25 1.95660 -0.00008 -0.00080 0.00008 -0.00069 1.95591 A26 1.89125 0.00005 0.00014 0.00002 0.00015 1.89140 A27 1.91161 0.00005 0.00079 -0.00033 0.00046 1.91206 A28 1.90732 0.00002 0.00100 -0.00049 0.00052 1.90784 A29 1.91976 -0.00003 -0.00102 0.00051 -0.00053 1.91923 A30 1.87529 -0.00001 -0.00006 0.00020 0.00014 1.87544 D1 0.03047 -0.00001 0.00614 0.00053 0.00668 0.03714 D2 -3.11106 -0.00005 0.00649 -0.00070 0.00579 -3.10527 D3 -2.02429 0.00001 0.00622 0.00027 0.00650 -2.01779 D4 1.11737 -0.00003 0.00656 -0.00095 0.00562 1.12299 D5 2.16186 -0.00001 0.00587 0.00052 0.00642 2.16827 D6 -0.97967 -0.00005 0.00621 -0.00070 0.00553 -0.97414 D7 -1.12420 0.00004 0.00289 0.00318 0.00609 -1.11810 D8 3.05263 0.00003 0.00204 0.00373 0.00578 3.05841 D9 1.01184 -0.00001 0.00160 0.00366 0.00527 1.01711 D10 1.01184 -0.00001 0.00160 0.00366 0.00528 1.01711 D11 -1.09452 -0.00002 0.00075 0.00421 0.00497 -1.08956 D12 -3.13531 -0.00006 0.00032 0.00414 0.00446 -3.13086 D13 3.05263 0.00003 0.00204 0.00373 0.00578 3.05841 D14 0.94627 0.00003 0.00119 0.00428 0.00547 0.95174 D15 -1.09452 -0.00002 0.00075 0.00421 0.00497 -1.08956 D16 3.13810 0.00000 0.00018 -0.00047 -0.00030 3.13780 D17 -0.00516 -0.00003 0.00051 -0.00098 -0.00048 -0.00564 D18 -1.43680 -0.00013 -0.00444 -0.00190 -0.00630 -1.44310 D19 -0.00355 0.00004 -0.00018 0.00080 0.00061 -0.00294 D20 3.13637 0.00001 0.00015 0.00029 0.00044 3.13681 D21 1.70473 -0.00009 -0.00480 -0.00063 -0.00539 1.69934 D22 1.19309 0.00000 0.00261 0.00044 0.00294 1.19603 D23 -0.90748 -0.00005 0.00458 0.00030 0.00484 -0.90264 D24 -3.11751 -0.00002 0.00225 -0.00039 0.00182 -3.11569 D25 -3.11751 -0.00002 0.00225 -0.00040 0.00182 -3.11569 D26 1.06510 -0.00007 0.00421 -0.00054 0.00372 1.06882 D27 -1.14493 -0.00003 0.00188 -0.00123 0.00070 -1.14423 D28 -0.90753 -0.00005 0.00458 0.00030 0.00485 -0.90268 D29 -3.00810 -0.00010 0.00654 0.00016 0.00675 -3.00135 D30 1.06506 -0.00007 0.00421 -0.00053 0.00373 1.06879 D31 -1.43687 -0.00013 -0.00444 -0.00189 -0.00630 -1.44317 D32 1.70467 -0.00009 -0.00480 -0.00063 -0.00538 1.69928 D33 -0.00517 -0.00003 0.00051 -0.00098 -0.00048 -0.00565 D34 3.13637 0.00001 0.00015 0.00028 0.00043 3.13681 D35 3.13809 0.00000 0.00018 -0.00046 -0.00030 3.13779 D36 -0.00355 0.00004 -0.00018 0.00081 0.00062 -0.00294 D37 2.16196 -0.00002 0.00587 0.00051 0.00641 2.16837 D38 -2.02419 0.00001 0.00622 0.00026 0.00650 -2.01769 D39 0.03057 -0.00001 0.00614 0.00052 0.00667 0.03724 D40 -0.97958 -0.00005 0.00622 -0.00071 0.00553 -0.97405 D41 1.11746 -0.00003 0.00656 -0.00096 0.00562 1.12307 D42 -3.11097 -0.00005 0.00649 -0.00070 0.00579 -3.10518 Item Value Threshold Converged? Maximum Force 0.000687 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.020110 0.001800 NO RMS Displacement 0.005417 0.001200 NO Predicted change in Energy=-3.022679D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.060029 -0.722695 0.280367 2 6 0 0.124852 -1.519367 -0.205999 3 6 0 0.996398 -2.124613 0.571801 4 1 0 -1.065511 -0.691570 1.364874 5 1 0 -1.977132 -1.212731 -0.036387 6 1 0 1.821379 -2.682438 0.171645 7 1 0 0.923069 -2.086741 1.643273 8 1 0 0.234071 -1.576392 -1.275723 9 6 0 0.997368 2.124192 -0.571799 10 6 0 0.125584 1.519277 0.205998 11 6 0 -1.059680 0.723176 -0.280370 12 1 0 0.923977 2.086431 -1.643270 13 1 0 1.822616 2.681618 -0.171639 14 1 0 -1.976546 1.213653 0.036385 15 1 0 -1.065176 0.692055 -1.364876 16 1 0 0.234876 1.576175 1.275722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508370 0.000000 3 C 2.505833 1.315633 0.000000 4 H 1.084967 2.137721 2.633258 0.000000 5 H 1.086989 2.130992 3.169117 1.751055 0.000000 6 H 3.486391 2.091304 1.073260 3.704252 4.078235 7 H 2.766010 2.092575 1.074645 2.445088 3.463570 8 H 2.196568 1.076797 2.072447 3.073203 2.560785 9 C 3.614393 3.764388 4.400019 3.991827 4.502152 10 C 2.537252 3.066447 3.764314 2.765781 3.456013 11 C 1.550796 2.537251 3.614354 2.169876 2.156149 12 H 3.940539 3.963095 4.758643 4.552393 4.677924 13 H 4.483671 4.531209 4.933072 4.698994 5.442640 14 H 2.156148 3.456012 4.502120 2.494943 2.427475 15 H 2.169878 2.765782 3.991795 3.060384 2.494946 16 H 2.819986 3.433654 3.843339 2.615650 3.793759 6 7 8 9 10 6 H 0.000000 7 H 1.824145 0.000000 8 H 2.416146 3.042321 0.000000 9 C 4.933091 4.758573 3.843495 0.000000 10 C 4.531148 3.962966 3.433720 1.315636 0.000000 11 C 4.483639 3.940472 2.820023 2.505838 1.508370 12 H 5.180864 5.311942 3.745308 1.074646 2.092579 13 H 5.375029 5.180766 4.676871 1.073260 2.091307 14 H 5.442614 4.677868 3.793785 3.169091 2.130992 15 H 4.698967 4.552338 2.615691 2.633263 2.137721 16 H 4.676725 3.745084 4.055682 2.072450 1.076797 11 12 13 14 15 11 C 0.000000 12 H 2.766018 0.000000 13 H 3.486395 1.824144 0.000000 14 H 1.086989 3.463527 4.078214 0.000000 15 H 1.084967 2.445100 3.704257 1.751055 0.000000 16 H 2.196566 3.042324 2.416149 2.560814 3.073201 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760906 1.073389 -0.149287 2 6 0 1.459686 -0.111673 0.469190 3 6 0 2.191722 -0.983373 -0.190471 4 1 0 0.920407 1.078863 -1.222452 5 1 0 1.188030 1.990381 0.248502 6 1 0 2.670555 -1.808479 0.301265 7 1 0 2.342311 -0.910049 -1.251984 8 1 0 1.328251 -0.220890 1.532340 9 6 0 -2.191774 -0.983325 0.190487 10 6 0 -1.459655 -0.111694 -0.469180 11 6 0 -0.760881 1.073388 0.149264 12 1 0 -2.342438 -0.909927 1.251984 13 1 0 -2.670601 -1.808447 -0.301230 14 1 0 -1.188010 1.990366 -0.248552 15 1 0 -0.920384 1.078892 1.222428 16 1 0 -1.328148 -0.220988 -1.532314 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7604564 2.1805732 1.7811982 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7003926868 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\{Frozen second optimisation}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000729 0.000001 Ang= -0.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4722959. 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(RHF) = -231.691666368 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0018 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 -0.000016213 0.000048776 -0.000027280 2 6 -0.000032209 0.000068511 0.000048147 3 6 0.000040014 -0.000125157 0.000084507 4 1 -0.000013872 0.000009266 -0.000014219 5 1 0.000038041 -0.000033845 -0.000008238 6 1 0.000024580 0.000036938 -0.000066891 7 1 -0.000024935 0.000046662 -0.000035922 8 1 -0.000015243 -0.000020503 -0.000006374 9 6 0.000037622 0.000123014 -0.000082138 10 6 -0.000029724 -0.000066623 -0.000050423 11 6 -0.000016203 -0.000048649 0.000026937 12 1 -0.000025210 -0.000046946 0.000036053 13 1 0.000024369 -0.000036913 0.000067067 14 1 0.000038106 0.000033858 0.000008304 15 1 -0.000014035 -0.000009239 0.000014184 16 1 -0.000015085 0.000020850 0.000006286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125157 RMS 0.000045454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048663 RMS 0.000020822 Search for a local minimum. Step number 23 out of a maximum of 98 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 19 20 21 22 23 DE= -2.80D-06 DEPred=-3.02D-06 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 3.82D-02 DXNew= 3.5400D+00 1.1446D-01 Trust test= 9.27D-01 RLast= 3.82D-02 DXMaxT set to 2.10D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 0 0 Eigenvalues --- 0.00054 0.00223 0.00932 0.01472 0.02092 Eigenvalues --- 0.02675 0.02958 0.03322 0.03503 0.03677 Eigenvalues --- 0.03996 0.05270 0.05573 0.05743 0.07066 Eigenvalues --- 0.08070 0.09225 0.09773 0.09851 0.10778 Eigenvalues --- 0.11063 0.12064 0.13177 0.14521 0.15820 Eigenvalues --- 0.16000 0.21866 0.23969 0.33735 0.36244 Eigenvalues --- 0.36253 0.36322 0.36483 0.36488 0.36502 Eigenvalues --- 0.36518 0.36570 0.36641 0.37843 0.42964 Eigenvalues --- 0.45688 0.70994 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.23547487D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11407 0.05030 -0.25684 0.08758 0.00488 Iteration 1 RMS(Cart)= 0.00495087 RMS(Int)= 0.00002103 Iteration 2 RMS(Cart)= 0.00001310 RMS(Int)= 0.00001845 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85041 -0.00001 0.00015 -0.00008 0.00007 2.85047 R2 2.05029 -0.00001 -0.00002 -0.00004 -0.00006 2.05023 R3 2.05411 -0.00001 -0.00007 0.00000 -0.00007 2.05405 R4 2.93058 -0.00003 -0.00009 0.00025 0.00017 2.93075 R5 2.48619 0.00003 0.00000 0.00001 0.00002 2.48621 R6 2.03485 0.00001 0.00001 0.00001 0.00002 2.03487 R7 2.02817 0.00002 0.00003 0.00004 0.00007 2.02823 R8 2.03079 -0.00003 0.00005 -0.00013 -0.00008 2.03070 R9 8.31483 -0.00001 -0.01630 -0.00352 -0.01982 8.29501 R10 2.48619 0.00003 0.00000 0.00001 0.00001 2.48620 R11 2.03079 -0.00003 0.00005 -0.00013 -0.00008 2.03070 R12 2.02817 0.00002 0.00003 0.00004 0.00007 2.02823 R13 2.85041 -0.00001 0.00015 -0.00008 0.00007 2.85047 R14 2.03485 0.00001 0.00001 0.00001 0.00002 2.03487 R15 2.05411 -0.00001 -0.00007 0.00000 -0.00007 2.05405 R16 2.05029 -0.00001 -0.00002 -0.00004 -0.00006 2.05023 A1 1.91923 0.00001 0.00029 -0.00007 0.00023 1.91946 A2 1.90784 -0.00003 -0.00013 -0.00014 -0.00027 1.90757 A3 1.95591 0.00000 -0.00036 -0.00016 -0.00053 1.95539 A4 1.87544 0.00000 0.00016 0.00002 0.00018 1.87562 A5 1.91206 -0.00001 -0.00020 0.00018 -0.00002 1.91205 A6 1.89140 0.00003 0.00025 0.00018 0.00043 1.89184 A7 2.18063 0.00002 0.00015 0.00030 0.00048 2.18111 A8 2.01305 -0.00001 -0.00001 -0.00029 -0.00031 2.01274 A9 2.08951 -0.00001 -0.00014 -0.00002 -0.00017 2.08934 A10 2.12691 -0.00001 0.00010 -0.00028 -0.00013 2.12678 A11 2.12708 -0.00004 -0.00004 -0.00008 -0.00017 2.12691 A12 0.93011 0.00001 0.00391 0.00120 0.00510 0.93521 A13 2.02919 0.00005 -0.00006 0.00036 0.00030 2.02949 A14 1.98757 -0.00004 0.00009 -0.00041 -0.00034 1.98723 A15 1.79787 -0.00003 -0.00329 -0.00130 -0.00457 1.79330 A16 0.93005 0.00001 0.00391 0.00120 0.00510 0.93516 A17 1.79794 -0.00003 -0.00329 -0.00131 -0.00458 1.79336 A18 1.98755 -0.00004 0.00009 -0.00041 -0.00034 1.98721 A19 2.12709 -0.00004 -0.00004 -0.00008 -0.00017 2.12691 A20 2.12691 -0.00001 0.00010 -0.00028 -0.00013 2.12678 A21 2.02919 0.00005 -0.00006 0.00036 0.00030 2.02949 A22 2.18063 0.00002 0.00015 0.00030 0.00048 2.18111 A23 2.08951 -0.00001 -0.00014 -0.00002 -0.00017 2.08934 A24 2.01304 -0.00001 -0.00001 -0.00029 -0.00031 2.01274 A25 1.95591 0.00000 -0.00036 -0.00016 -0.00053 1.95539 A26 1.89140 0.00003 0.00025 0.00018 0.00044 1.89184 A27 1.91206 -0.00001 -0.00020 0.00018 -0.00002 1.91205 A28 1.90784 -0.00003 -0.00013 -0.00014 -0.00027 1.90757 A29 1.91923 0.00001 0.00029 -0.00007 0.00023 1.91946 A30 1.87544 0.00000 0.00016 0.00002 0.00018 1.87562 D1 0.03714 0.00000 -0.00418 -0.00110 -0.00528 0.03187 D2 -3.10527 0.00000 -0.00387 -0.00112 -0.00500 -3.11026 D3 -2.01779 0.00001 -0.00446 -0.00100 -0.00547 -2.02325 D4 1.12299 0.00001 -0.00416 -0.00102 -0.00519 1.11780 D5 2.16827 -0.00001 -0.00447 -0.00102 -0.00550 2.16278 D6 -0.97414 -0.00001 -0.00416 -0.00105 -0.00522 -0.97935 D7 -1.11810 0.00000 -0.00126 -0.00131 -0.00258 -1.12068 D8 3.05841 0.00001 -0.00104 -0.00116 -0.00220 3.05621 D9 1.01711 0.00000 -0.00127 -0.00138 -0.00265 1.01446 D10 1.01711 0.00000 -0.00127 -0.00138 -0.00265 1.01446 D11 -1.08956 0.00002 -0.00106 -0.00123 -0.00228 -1.09184 D12 -3.13086 0.00000 -0.00128 -0.00145 -0.00273 -3.13359 D13 3.05841 0.00001 -0.00104 -0.00116 -0.00220 3.05621 D14 0.95174 0.00003 -0.00083 -0.00100 -0.00183 0.94991 D15 -1.08956 0.00002 -0.00106 -0.00123 -0.00228 -1.09184 D16 3.13780 0.00003 0.00002 0.00062 0.00065 3.13845 D17 -0.00564 -0.00001 0.00029 -0.00007 0.00023 -0.00541 D18 -1.44310 0.00000 0.00210 0.00088 0.00297 -1.44014 D19 -0.00294 0.00004 -0.00029 0.00064 0.00036 -0.00258 D20 3.13681 -0.00001 -0.00003 -0.00004 -0.00006 3.13674 D21 1.69934 0.00000 0.00178 0.00091 0.00268 1.70202 D22 1.19603 -0.00004 -0.00301 -0.00164 -0.00457 1.19147 D23 -0.90264 -0.00001 -0.00455 -0.00229 -0.00681 -0.90945 D24 -3.11569 -0.00003 -0.00215 -0.00154 -0.00367 -3.11936 D25 -3.11569 -0.00003 -0.00215 -0.00154 -0.00367 -3.11936 D26 1.06882 0.00000 -0.00369 -0.00219 -0.00591 1.06291 D27 -1.14423 -0.00002 -0.00129 -0.00144 -0.00277 -1.14700 D28 -0.90268 -0.00001 -0.00454 -0.00229 -0.00681 -0.90949 D29 -3.00135 0.00001 -0.00608 -0.00294 -0.00905 -3.01040 D30 1.06879 0.00000 -0.00369 -0.00219 -0.00591 1.06287 D31 -1.44317 0.00000 0.00210 0.00088 0.00297 -1.44020 D32 1.69928 0.00000 0.00178 0.00091 0.00268 1.70196 D33 -0.00565 -0.00001 0.00029 -0.00007 0.00023 -0.00542 D34 3.13681 -0.00001 -0.00003 -0.00004 -0.00006 3.13674 D35 3.13779 0.00003 0.00002 0.00061 0.00064 3.13844 D36 -0.00294 0.00004 -0.00030 0.00064 0.00036 -0.00258 D37 2.16837 -0.00001 -0.00447 -0.00103 -0.00550 2.16287 D38 -2.01769 0.00001 -0.00447 -0.00100 -0.00547 -2.02316 D39 0.03724 0.00000 -0.00418 -0.00110 -0.00528 0.03196 D40 -0.97405 -0.00001 -0.00416 -0.00106 -0.00522 -0.97927 D41 1.12307 0.00001 -0.00416 -0.00103 -0.00519 1.11788 D42 -3.10518 0.00000 -0.00388 -0.00113 -0.00500 -3.11018 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.017041 0.001800 NO RMS Displacement 0.004951 0.001200 NO Predicted change in Energy=-4.381399D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061434 -0.722615 0.280693 2 6 0 0.122770 -1.519437 -0.207178 3 6 0 0.998987 -2.119915 0.569087 4 1 0 -1.065518 -0.691005 1.365159 5 1 0 -1.978808 -1.212860 -0.034832 6 1 0 1.823382 -2.677499 0.167294 7 1 0 0.930317 -2.077736 1.640662 8 1 0 0.227410 -1.580646 -1.277141 9 6 0 0.999953 2.119488 -0.569084 10 6 0 0.123502 1.519350 0.207176 11 6 0 -1.061086 0.723097 -0.280696 12 1 0 0.931221 2.077413 -1.640659 13 1 0 1.824613 2.676676 -0.167287 14 1 0 -1.978223 1.213784 0.034830 15 1 0 -1.065185 0.691492 -1.365163 16 1 0 0.228215 1.580442 1.277139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508405 0.000000 3 C 2.506184 1.315643 0.000000 4 H 1.084935 2.137890 2.633950 0.000000 5 H 1.086954 2.130803 3.170919 1.751115 0.000000 6 H 3.486631 2.091271 1.073296 3.704967 4.079542 7 H 2.766396 2.092449 1.074601 2.445870 3.466742 8 H 2.196403 1.076809 2.072366 3.073252 2.558515 9 C 3.612338 3.760612 4.389530 3.988276 4.501443 10 C 2.536904 3.066907 3.760546 2.764121 3.455900 11 C 1.550884 2.536904 3.612306 2.169919 2.156523 12 H 3.937312 3.955476 4.743958 4.548192 4.676841 13 H 4.481644 4.528270 4.922519 4.694947 5.441695 14 H 2.156523 3.455899 4.501418 2.496203 2.427644 15 H 2.169920 2.764123 3.988250 3.060385 2.496206 16 H 2.821377 3.438541 3.845526 2.615523 3.794041 6 7 8 9 10 6 H 0.000000 7 H 1.824306 0.000000 8 H 2.415907 3.042163 0.000000 9 C 4.922537 4.743893 3.845668 0.000000 10 C 4.528214 3.955358 3.438600 1.315642 0.000000 11 C 4.481618 3.937254 2.821411 2.506184 1.508405 12 H 5.164672 5.294557 3.742845 1.074601 2.092448 13 H 5.364619 5.164579 4.680558 1.073296 2.091269 14 H 5.441675 4.676795 3.794065 3.170890 2.130802 15 H 4.694927 4.548147 2.615562 2.633954 2.137890 16 H 4.680424 3.742641 4.064090 2.072364 1.076809 11 12 13 14 15 11 C 0.000000 12 H 2.766398 0.000000 13 H 3.486630 1.824306 0.000000 14 H 1.086955 3.466696 4.079518 0.000000 15 H 1.084935 2.445876 3.704969 1.751116 0.000000 16 H 2.196403 3.042162 2.415903 2.558541 3.073251 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760696 1.074600 -0.150566 2 6 0 1.460132 -0.109785 0.468552 3 6 0 2.186386 -0.986153 -0.191335 4 1 0 0.918382 1.078676 -1.223973 5 1 0 1.188734 1.991862 0.245519 6 1 0 2.665307 -1.810674 0.301376 7 1 0 2.331434 -0.917488 -1.253886 8 1 0 1.334096 -0.214425 1.532827 9 6 0 -2.186431 -0.986110 0.191351 10 6 0 -1.460103 -0.109809 -0.468542 11 6 0 -0.760676 1.074598 0.150543 12 1 0 -2.331549 -0.917372 1.253888 13 1 0 -2.665346 -1.810644 -0.301342 14 1 0 -1.188720 1.991846 -0.245569 15 1 0 -0.918364 1.078705 1.223950 16 1 0 -1.334000 -0.214522 -1.532803 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7438738 2.1866970 1.7839450 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7348014445 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\{Frozen second optimisation}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000453 -0.000001 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=4722959. 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(RHF) = -231.691666934 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0018 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 0.000050793 0.000008929 -0.000047067 2 6 -0.000025628 0.000040140 0.000026397 3 6 -0.000002740 -0.000077178 0.000048364 4 1 -0.000011251 0.000005197 0.000002364 5 1 0.000004845 -0.000002397 -0.000004092 6 1 -0.000000988 0.000036831 -0.000034432 7 1 -0.000007724 0.000021911 -0.000004382 8 1 -0.000007293 -0.000009067 -0.000009729 9 6 -0.000001576 0.000077820 -0.000049280 10 6 -0.000026767 -0.000040595 -0.000025513 11 6 0.000050817 -0.000009063 0.000047144 12 1 -0.000007648 -0.000022050 0.000004353 13 1 -0.000000936 -0.000036777 0.000034314 14 1 0.000004826 0.000002305 0.000004152 15 1 -0.000011265 -0.000005111 -0.000002359 16 1 -0.000007464 0.000009103 0.000009767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077820 RMS 0.000028724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050324 RMS 0.000012643 Search for a local minimum. Step number 24 out of a maximum of 98 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 19 20 21 22 23 24 DE= -5.66D-07 DEPred=-4.38D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 3.48D-02 DXMaxT set to 2.10D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 0 0 Eigenvalues --- 0.00062 0.00215 0.00972 0.01393 0.02092 Eigenvalues --- 0.02528 0.02963 0.03331 0.03525 0.03678 Eigenvalues --- 0.03834 0.05278 0.05574 0.05732 0.07018 Eigenvalues --- 0.07795 0.09227 0.09610 0.09847 0.10336 Eigenvalues --- 0.11031 0.11717 0.13167 0.14532 0.15788 Eigenvalues --- 0.16000 0.21865 0.24343 0.33510 0.36244 Eigenvalues --- 0.36253 0.36358 0.36475 0.36483 0.36498 Eigenvalues --- 0.36502 0.36518 0.36590 0.38048 0.42958 Eigenvalues --- 0.45688 0.72130 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-3.45504573D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20965 -0.08223 -0.23101 0.10682 -0.00322 Iteration 1 RMS(Cart)= 0.00051095 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85047 -0.00005 -0.00002 -0.00014 -0.00015 2.85032 R2 2.05023 0.00000 -0.00002 0.00002 0.00001 2.05024 R3 2.05405 0.00000 0.00002 -0.00001 0.00000 2.05405 R4 2.93075 -0.00004 -0.00003 -0.00010 -0.00013 2.93062 R5 2.48621 0.00000 0.00001 0.00001 0.00002 2.48623 R6 2.03487 0.00001 0.00001 0.00002 0.00003 2.03490 R7 2.02823 -0.00001 0.00002 -0.00004 -0.00002 2.02822 R8 2.03070 0.00000 -0.00004 0.00002 -0.00002 2.03068 R9 8.29501 0.00000 0.00226 -0.00070 0.00156 8.29657 R10 2.48620 0.00000 0.00001 0.00001 0.00003 2.48623 R11 2.03070 0.00000 -0.00004 0.00002 -0.00002 2.03068 R12 2.02823 -0.00001 0.00002 -0.00004 -0.00002 2.02822 R13 2.85047 -0.00005 -0.00002 -0.00014 -0.00015 2.85032 R14 2.03487 0.00001 0.00001 0.00002 0.00003 2.03490 R15 2.05405 0.00000 0.00002 -0.00001 0.00000 2.05405 R16 2.05023 0.00000 -0.00002 0.00002 0.00001 2.05024 A1 1.91946 0.00000 0.00006 0.00004 0.00010 1.91956 A2 1.90757 -0.00001 -0.00016 0.00008 -0.00007 1.90750 A3 1.95539 0.00001 0.00013 -0.00004 0.00009 1.95548 A4 1.87562 0.00000 0.00001 -0.00004 -0.00003 1.87559 A5 1.91205 -0.00001 0.00000 -0.00004 -0.00005 1.91200 A6 1.89184 0.00000 -0.00005 0.00001 -0.00004 1.89179 A7 2.18111 0.00000 0.00013 -0.00002 0.00010 2.18121 A8 2.01274 0.00000 -0.00007 0.00002 -0.00005 2.01269 A9 2.08934 0.00000 -0.00006 0.00001 -0.00005 2.08928 A10 2.12678 -0.00002 -0.00028 0.00000 -0.00029 2.12649 A11 2.12691 -0.00001 0.00010 -0.00010 0.00001 2.12692 A12 0.93521 -0.00001 -0.00043 -0.00013 -0.00056 0.93465 A13 2.02949 0.00002 0.00018 0.00010 0.00028 2.02977 A14 1.98723 -0.00002 -0.00011 -0.00043 -0.00054 1.98669 A15 1.79330 -0.00001 0.00020 0.00026 0.00047 1.79376 A16 0.93516 -0.00001 -0.00043 -0.00013 -0.00056 0.93460 A17 1.79336 -0.00001 0.00020 0.00026 0.00046 1.79383 A18 1.98721 -0.00002 -0.00011 -0.00042 -0.00054 1.98667 A19 2.12691 -0.00001 0.00010 -0.00010 0.00001 2.12692 A20 2.12678 -0.00002 -0.00028 0.00000 -0.00029 2.12649 A21 2.02949 0.00002 0.00018 0.00010 0.00028 2.02977 A22 2.18111 0.00000 0.00013 -0.00002 0.00010 2.18122 A23 2.08934 0.00000 -0.00006 0.00001 -0.00005 2.08928 A24 2.01274 0.00000 -0.00007 0.00002 -0.00005 2.01269 A25 1.95539 0.00001 0.00013 -0.00004 0.00009 1.95548 A26 1.89184 0.00000 -0.00005 0.00001 -0.00005 1.89179 A27 1.91205 -0.00001 0.00000 -0.00004 -0.00005 1.91200 A28 1.90757 -0.00001 -0.00016 0.00008 -0.00007 1.90749 A29 1.91946 0.00000 0.00006 0.00004 0.00010 1.91956 A30 1.87562 0.00000 0.00001 -0.00004 -0.00003 1.87559 D1 0.03187 0.00000 0.00031 0.00007 0.00038 0.03225 D2 -3.11026 0.00000 -0.00003 0.00019 0.00015 -3.11011 D3 -2.02325 0.00000 0.00035 0.00005 0.00040 -2.02285 D4 1.11780 0.00000 0.00001 0.00017 0.00017 1.11797 D5 2.16278 0.00000 0.00044 0.00001 0.00045 2.16323 D6 -0.97935 0.00000 0.00010 0.00013 0.00022 -0.97913 D7 -1.12068 0.00000 0.00017 0.00061 0.00078 -1.11990 D8 3.05621 0.00000 0.00032 0.00052 0.00084 3.05705 D9 1.01446 0.00001 0.00034 0.00059 0.00093 1.01539 D10 1.01446 0.00001 0.00034 0.00059 0.00093 1.01539 D11 -1.09184 0.00001 0.00049 0.00051 0.00100 -1.09084 D12 -3.13359 0.00001 0.00050 0.00058 0.00108 -3.13251 D13 3.05621 0.00000 0.00032 0.00052 0.00084 3.05705 D14 0.94991 0.00000 0.00047 0.00044 0.00091 0.95082 D15 -1.09184 0.00001 0.00049 0.00051 0.00100 -1.09084 D16 3.13845 0.00002 0.00000 0.00028 0.00028 3.13873 D17 -0.00541 -0.00001 -0.00030 0.00001 -0.00029 -0.00571 D18 -1.44014 0.00000 -0.00019 -0.00036 -0.00055 -1.44069 D19 -0.00258 0.00002 0.00035 0.00016 0.00052 -0.00207 D20 3.13674 -0.00001 0.00006 -0.00011 -0.00006 3.13668 D21 1.70202 0.00000 0.00016 -0.00048 -0.00031 1.70170 D22 1.19147 0.00000 0.00014 0.00022 0.00035 1.19182 D23 -0.90945 0.00000 0.00007 0.00051 0.00058 -0.90887 D24 -3.11936 -0.00001 -0.00023 0.00046 0.00023 -3.11913 D25 -3.11936 -0.00001 -0.00023 0.00046 0.00023 -3.11914 D26 1.06291 -0.00001 -0.00029 0.00074 0.00045 1.06336 D27 -1.14700 -0.00002 -0.00060 0.00069 0.00010 -1.14690 D28 -0.90949 0.00000 0.00007 0.00051 0.00058 -0.90891 D29 -3.01040 0.00001 0.00001 0.00080 0.00081 -3.00959 D30 1.06287 -0.00001 -0.00029 0.00075 0.00046 1.06333 D31 -1.44020 0.00000 -0.00019 -0.00036 -0.00055 -1.44075 D32 1.70196 0.00000 0.00016 -0.00047 -0.00031 1.70165 D33 -0.00542 -0.00001 -0.00030 0.00001 -0.00029 -0.00572 D34 3.13674 -0.00001 0.00006 -0.00011 -0.00006 3.13669 D35 3.13844 0.00003 0.00000 0.00028 0.00028 3.13872 D36 -0.00258 0.00002 0.00036 0.00016 0.00052 -0.00207 D37 2.16287 0.00000 0.00044 0.00001 0.00045 2.16332 D38 -2.02316 0.00000 0.00035 0.00005 0.00040 -2.02277 D39 0.03196 0.00000 0.00031 0.00007 0.00038 0.03233 D40 -0.97927 0.00000 0.00010 0.00013 0.00022 -0.97905 D41 1.11788 0.00000 0.00001 0.00016 0.00017 1.11805 D42 -3.11018 0.00000 -0.00003 0.00018 0.00015 -3.11004 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001410 0.001800 YES RMS Displacement 0.000511 0.001200 YES Predicted change in Energy=-6.268298D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5084 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.0849 -DE/DX = 0.0 ! ! R3 R(1,5) 1.087 -DE/DX = 0.0 ! ! R4 R(1,11) 1.5509 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3156 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0768 -DE/DX = 0.0 ! ! R7 R(3,6) 1.0733 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0746 -DE/DX = 0.0 ! ! R9 R(3,9) 4.3895 -DE/DX = 0.0 ! ! R10 R(9,10) 1.3156 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0746 -DE/DX = 0.0 ! ! R12 R(9,13) 1.0733 -DE/DX = 0.0 ! ! R13 R(10,11) 1.5084 -DE/DX = -0.0001 ! ! R14 R(10,16) 1.0768 -DE/DX = 0.0 ! ! R15 R(11,14) 1.087 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.9769 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.2957 -DE/DX = 0.0 ! ! A3 A(2,1,11) 112.0353 -DE/DX = 0.0 ! ! A4 A(4,1,5) 107.4649 -DE/DX = 0.0 ! ! A5 A(4,1,11) 109.5522 -DE/DX = 0.0 ! ! A6 A(5,1,11) 108.3942 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.9684 -DE/DX = 0.0 ! ! A8 A(1,2,8) 115.3214 -DE/DX = 0.0 ! ! A9 A(3,2,8) 119.7102 -DE/DX = 0.0 ! ! A10 A(2,3,6) 121.8557 -DE/DX = 0.0 ! ! A11 A(2,3,7) 121.8631 -DE/DX = 0.0 ! ! A12 A(2,3,9) 53.5838 -DE/DX = 0.0 ! ! A13 A(6,3,7) 116.281 -DE/DX = 0.0 ! ! A14 A(6,3,9) 113.8599 -DE/DX = 0.0 ! ! A15 A(7,3,9) 102.7482 -DE/DX = 0.0 ! ! A16 A(3,9,10) 53.5807 -DE/DX = 0.0 ! ! A17 A(3,9,12) 102.7521 -DE/DX = 0.0 ! ! A18 A(3,9,13) 113.8587 -DE/DX = 0.0 ! ! A19 A(10,9,12) 121.8632 -DE/DX = 0.0 ! ! A20 A(10,9,13) 121.8556 -DE/DX = 0.0 ! ! A21 A(12,9,13) 116.2811 -DE/DX = 0.0 ! ! A22 A(9,10,11) 124.9685 -DE/DX = 0.0 ! ! A23 A(9,10,16) 119.7101 -DE/DX = 0.0 ! ! A24 A(11,10,16) 115.3214 -DE/DX = 0.0 ! ! A25 A(1,11,10) 112.0354 -DE/DX = 0.0 ! ! A26 A(1,11,14) 108.3942 -DE/DX = 0.0 ! ! A27 A(1,11,15) 109.5523 -DE/DX = 0.0 ! ! A28 A(10,11,14) 109.2956 -DE/DX = 0.0 ! ! A29 A(10,11,15) 109.9769 -DE/DX = 0.0 ! ! A30 A(14,11,15) 107.4649 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 1.826 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -178.205 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -115.9239 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 64.0452 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) 123.9181 -DE/DX = 0.0 ! ! D6 D(11,1,2,8) -56.1129 -DE/DX = 0.0 ! ! D7 D(2,1,11,10) -64.2102 -DE/DX = 0.0 ! ! D8 D(2,1,11,14) 175.1079 -DE/DX = 0.0 ! ! D9 D(2,1,11,15) 58.1243 -DE/DX = 0.0 ! ! D10 D(4,1,11,10) 58.1241 -DE/DX = 0.0 ! ! D11 D(4,1,11,14) -62.5578 -DE/DX = 0.0 ! ! D12 D(4,1,11,15) -179.5414 -DE/DX = 0.0 ! ! D13 D(5,1,11,10) 175.1077 -DE/DX = 0.0 ! ! D14 D(5,1,11,14) 54.4259 -DE/DX = 0.0 ! ! D15 D(5,1,11,15) -62.5578 -DE/DX = 0.0 ! ! D16 D(1,2,3,6) 179.8197 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) -0.3102 -DE/DX = 0.0 ! ! D18 D(1,2,3,9) -82.5138 -DE/DX = 0.0 ! ! D19 D(8,2,3,6) -0.148 -DE/DX = 0.0 ! ! D20 D(8,2,3,7) 179.7221 -DE/DX = 0.0 ! ! D21 D(8,2,3,9) 97.5184 -DE/DX = 0.0 ! ! D22 D(2,3,9,10) 68.2659 -DE/DX = 0.0 ! ! D23 D(2,3,9,12) -52.1076 -DE/DX = 0.0 ! ! D24 D(2,3,9,13) -178.7262 -DE/DX = 0.0 ! ! D25 D(6,3,9,10) -178.7263 -DE/DX = 0.0 ! ! D26 D(6,3,9,12) 60.9001 -DE/DX = 0.0 ! ! D27 D(6,3,9,13) -65.7185 -DE/DX = 0.0 ! ! D28 D(7,3,9,10) -52.1098 -DE/DX = 0.0 ! ! D29 D(7,3,9,12) -172.4833 -DE/DX = 0.0 ! ! D30 D(7,3,9,13) 60.8981 -DE/DX = 0.0 ! ! D31 D(3,9,10,11) -82.5174 -DE/DX = 0.0 ! ! D32 D(3,9,10,16) 97.5153 -DE/DX = 0.0 ! ! D33 D(12,9,10,11) -0.3106 -DE/DX = 0.0 ! ! D34 D(12,9,10,16) 179.7222 -DE/DX = 0.0 ! ! D35 D(13,9,10,11) 179.8192 -DE/DX = 0.0 ! ! D36 D(13,9,10,16) -0.148 -DE/DX = 0.0 ! ! D37 D(9,10,11,1) 123.9234 -DE/DX = 0.0 ! ! D38 D(9,10,11,14) -115.9188 -DE/DX = 0.0 ! ! D39 D(9,10,11,15) 1.831 -DE/DX = 0.0 ! ! D40 D(16,10,11,1) -56.1081 -DE/DX = 0.0 ! ! D41 D(16,10,11,14) 64.0498 -DE/DX = 0.0 ! ! D42 D(16,10,11,15) -178.2004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061434 -0.722615 0.280693 2 6 0 0.122770 -1.519437 -0.207178 3 6 0 0.998987 -2.119915 0.569087 4 1 0 -1.065518 -0.691005 1.365159 5 1 0 -1.978808 -1.212860 -0.034832 6 1 0 1.823382 -2.677499 0.167294 7 1 0 0.930317 -2.077736 1.640662 8 1 0 0.227410 -1.580646 -1.277141 9 6 0 0.999953 2.119488 -0.569084 10 6 0 0.123502 1.519350 0.207176 11 6 0 -1.061086 0.723097 -0.280696 12 1 0 0.931221 2.077413 -1.640659 13 1 0 1.824613 2.676676 -0.167287 14 1 0 -1.978223 1.213784 0.034830 15 1 0 -1.065185 0.691492 -1.365163 16 1 0 0.228215 1.580442 1.277139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508405 0.000000 3 C 2.506184 1.315643 0.000000 4 H 1.084935 2.137890 2.633950 0.000000 5 H 1.086954 2.130803 3.170919 1.751115 0.000000 6 H 3.486631 2.091271 1.073296 3.704967 4.079542 7 H 2.766396 2.092449 1.074601 2.445870 3.466742 8 H 2.196403 1.076809 2.072366 3.073252 2.558515 9 C 3.612338 3.760612 4.389530 3.988276 4.501443 10 C 2.536904 3.066907 3.760546 2.764121 3.455900 11 C 1.550884 2.536904 3.612306 2.169919 2.156523 12 H 3.937312 3.955476 4.743958 4.548192 4.676841 13 H 4.481644 4.528270 4.922519 4.694947 5.441695 14 H 2.156523 3.455899 4.501418 2.496203 2.427644 15 H 2.169920 2.764123 3.988250 3.060385 2.496206 16 H 2.821377 3.438541 3.845526 2.615523 3.794041 6 7 8 9 10 6 H 0.000000 7 H 1.824306 0.000000 8 H 2.415907 3.042163 0.000000 9 C 4.922537 4.743893 3.845668 0.000000 10 C 4.528214 3.955358 3.438600 1.315642 0.000000 11 C 4.481618 3.937254 2.821411 2.506184 1.508405 12 H 5.164672 5.294557 3.742845 1.074601 2.092448 13 H 5.364619 5.164579 4.680558 1.073296 2.091269 14 H 5.441675 4.676795 3.794065 3.170890 2.130802 15 H 4.694927 4.548147 2.615562 2.633954 2.137890 16 H 4.680424 3.742641 4.064090 2.072364 1.076809 11 12 13 14 15 11 C 0.000000 12 H 2.766398 0.000000 13 H 3.486630 1.824306 0.000000 14 H 1.086955 3.466696 4.079518 0.000000 15 H 1.084935 2.445876 3.704969 1.751116 0.000000 16 H 2.196403 3.042162 2.415903 2.558541 3.073251 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760696 1.074600 -0.150566 2 6 0 1.460132 -0.109785 0.468552 3 6 0 2.186386 -0.986153 -0.191335 4 1 0 0.918382 1.078676 -1.223973 5 1 0 1.188734 1.991862 0.245519 6 1 0 2.665307 -1.810674 0.301376 7 1 0 2.331434 -0.917488 -1.253886 8 1 0 1.334096 -0.214425 1.532827 9 6 0 -2.186431 -0.986110 0.191351 10 6 0 -1.460103 -0.109809 -0.468542 11 6 0 -0.760676 1.074598 0.150543 12 1 0 -2.331549 -0.917372 1.253888 13 1 0 -2.665346 -1.810644 -0.301342 14 1 0 -1.188720 1.991846 -0.245569 15 1 0 -0.918364 1.078705 1.223950 16 1 0 -1.334000 -0.214522 -1.532803 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7438738 2.1866970 1.7839450 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16880 -11.16862 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09905 -1.04817 -0.97730 -0.86484 Alpha occ. eigenvalues -- -0.75868 -0.75500 -0.64665 -0.63627 -0.59997 Alpha occ. eigenvalues -- -0.59897 -0.55352 -0.52381 -0.49999 -0.47374 Alpha occ. eigenvalues -- -0.46620 -0.36011 -0.35782 Alpha virt. eigenvalues -- 0.19006 0.19674 0.28443 0.28766 0.30652 Alpha virt. eigenvalues -- 0.32446 0.33117 0.35715 0.36477 0.37663 Alpha virt. eigenvalues -- 0.38330 0.38899 0.44013 0.50068 0.52799 Alpha virt. eigenvalues -- 0.59284 0.61881 0.84682 0.90491 0.93239 Alpha virt. eigenvalues -- 0.94761 0.94777 1.01702 1.02378 1.05184 Alpha virt. eigenvalues -- 1.08798 1.09194 1.12179 1.12279 1.14994 Alpha virt. eigenvalues -- 1.19761 1.23011 1.27926 1.30673 1.34603 Alpha virt. eigenvalues -- 1.35056 1.37257 1.40328 1.40428 1.44117 Alpha virt. eigenvalues -- 1.46239 1.48685 1.62143 1.62818 1.65852 Alpha virt. eigenvalues -- 1.72948 1.76959 1.97844 2.18680 2.25569 Alpha virt. eigenvalues -- 2.49041 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458548 0.267139 -0.078358 0.391214 0.387693 0.002630 2 C 0.267139 5.266692 0.549018 -0.050531 -0.048797 -0.051114 3 C -0.078358 0.549018 5.187617 0.001956 0.000534 0.396358 4 H 0.391214 -0.050531 0.001956 0.500997 -0.023223 0.000056 5 H 0.387693 -0.048797 0.000534 -0.023223 0.503800 -0.000064 6 H 0.002630 -0.051114 0.396358 0.000056 -0.000064 0.467197 7 H -0.001968 -0.055068 0.399974 0.002359 0.000080 -0.021838 8 H -0.041247 0.398142 -0.040200 0.002267 -0.000154 -0.002164 9 C 0.000851 0.000695 -0.000064 0.000081 -0.000049 0.000004 10 C -0.090297 0.001767 0.000695 -0.001263 0.003921 0.000006 11 C 0.248415 -0.090298 0.000851 -0.041191 -0.045014 -0.000071 12 H 0.000001 0.000027 0.000000 0.000004 0.000000 0.000000 13 H -0.000071 0.000006 0.000004 0.000001 0.000001 0.000000 14 H -0.045014 0.003921 -0.000049 -0.001289 -0.001410 0.000001 15 H -0.041190 -0.001263 0.000081 0.002907 -0.001289 0.000001 16 H -0.000405 0.000186 0.000059 0.001947 -0.000024 0.000001 7 8 9 10 11 12 1 C -0.001968 -0.041247 0.000851 -0.090297 0.248415 0.000001 2 C -0.055068 0.398142 0.000695 0.001767 -0.090298 0.000027 3 C 0.399974 -0.040200 -0.000064 0.000695 0.000851 0.000000 4 H 0.002359 0.002267 0.000081 -0.001263 -0.041191 0.000004 5 H 0.000080 -0.000154 -0.000049 0.003921 -0.045014 0.000000 6 H -0.021838 -0.002164 0.000004 0.000006 -0.000071 0.000000 7 H 0.472047 0.002328 0.000000 0.000027 0.000001 0.000000 8 H 0.002328 0.461003 0.000059 0.000185 -0.000404 0.000028 9 C 0.000000 0.000059 5.187618 0.549020 -0.078358 0.399974 10 C 0.000027 0.000185 0.549020 5.266690 0.267138 -0.055068 11 C 0.000001 -0.000404 -0.078358 0.267138 5.458551 -0.001968 12 H 0.000000 0.000028 0.399974 -0.055068 -0.001968 0.472046 13 H 0.000000 0.000001 0.396358 -0.051114 0.002630 -0.021838 14 H 0.000000 -0.000024 0.000533 -0.048798 0.387692 0.000080 15 H 0.000004 0.001947 0.001956 -0.050530 0.391213 0.002359 16 H 0.000028 0.000019 -0.040200 0.398142 -0.041247 0.002328 13 14 15 16 1 C -0.000071 -0.045014 -0.041190 -0.000405 2 C 0.000006 0.003921 -0.001263 0.000186 3 C 0.000004 -0.000049 0.000081 0.000059 4 H 0.000001 -0.001289 0.002907 0.001947 5 H 0.000001 -0.001410 -0.001289 -0.000024 6 H 0.000000 0.000001 0.000001 0.000001 7 H 0.000000 0.000000 0.000004 0.000028 8 H 0.000001 -0.000024 0.001947 0.000019 9 C 0.396358 0.000533 0.001956 -0.040200 10 C -0.051114 -0.048798 -0.050530 0.398142 11 C 0.002630 0.387692 0.391213 -0.041247 12 H -0.021838 0.000080 0.002359 0.002328 13 H 0.467197 -0.000064 0.000056 -0.002164 14 H -0.000064 0.503801 -0.023223 -0.000154 15 H 0.000056 -0.023223 0.500997 0.002267 16 H -0.002164 -0.000154 0.002267 0.461004 Mulliken charges: 1 1 C -0.457942 2 C -0.190522 3 C -0.418477 4 H 0.213707 5 H 0.223996 6 H 0.208998 7 H 0.202026 8 H 0.218213 9 C -0.418479 10 C -0.190520 11 C -0.457941 12 H 0.202026 13 H 0.208997 14 H 0.223997 15 H 0.213708 16 H 0.218213 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020239 2 C 0.027692 3 C -0.007454 9 C -0.007455 10 C 0.027692 11 C -0.020236 Electronic spatial extent (au): = 735.8163 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3807 Z= 0.0000 Tot= 0.3807 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7306 YY= -38.3917 ZZ= -36.3677 XY= 0.0000 XZ= -0.6174 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9006 YY= 0.4383 ZZ= 2.4623 XY= 0.0000 XZ= -0.6174 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= 1.2435 ZZZ= 0.0001 XYY= 0.0002 XXY= -8.2238 XXZ= 0.0008 XZZ= 0.0002 YZZ= -0.8680 YYZ= -0.0002 XYZ= -0.3070 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.0678 YYYY= -250.3209 ZZZZ= -92.9558 XXXY= 0.0007 XXXZ= -8.4237 YYYX= -0.0003 YYYZ= 0.0002 ZZZX= -3.2418 ZZZY= 0.0006 XXYY= -136.6500 XXZZ= -121.0218 YYZZ= -59.6811 XXYZ= 0.0000 YYXZ= 3.8642 ZZXY= -0.0002 N-N= 2.187348014445D+02 E-N=-9.757203886899D+02 KE= 2.312788796603D+02 1|1| IMPERIAL COLLEGE-CHWS-287|FOpt|RHF|3-21G|C6H10|CAH12|13-Nov-2015| 0||# opt=modredundant hf/3-21g geom=connectivity||Title Card Required| |0,1|C,-1.0614342308,-0.722614747,0.2806928366|C,0.1227704142,-1.51943 7025,-0.2071778529|C,0.9989870614,-2.1199152417,0.5690869508|H,-1.0655 176984,-0.6910052961,1.3651594908|H,-1.9788076066,-1.2128597426,-0.034 8315323|H,1.8233817975,-2.6774986595,0.1672939762|H,0.9303173309,-2.07 77360992,1.6406621985|H,0.2274101261,-1.5806460472,-1.277141231|C,0.99 99534406,2.119488061,-0.5690840786|C,0.1235018471,1.5193498959,0.20717 63197|C,-1.0610857234,0.7230974172,-0.2806960088|H,0.9312205921,2.0774 13056,-1.6406593463|H,1.8246134055,2.6766759817,-0.167286754|H,-1.9782 225104,1.2137844218,0.0348300156|H,-1.0651853213,0.6914921711,-1.36516 26666|H,0.2282145253,1.5804416136,1.2771392723||Version=EM64W-G09RevD. 01|State=1-A|HF=-231.6916669|RMSD=3.963e-009|RMSF=2.872e-005|Dipole=-0 .1497663,0.0000335,-0.0000015|Quadrupole=0.3258471,-2.1930331,1.867186 ,-0.0005826,0.00017,0.2523582|PG=C01 [X(C6H10)]||@ BLACK HOLES SUCK. Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 13 12:35:32 2015.