Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6736. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\ react_anti.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=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=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=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=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=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 -2.82346 2.20198 -0.19893 H -3.86237 2.22531 -0.45394 C -2.17531 3.35164 0.10886 H -2.70247 4.28269 0.09688 H -1.13641 3.32831 0.36387 C -2.06475 0.86196 -0.18168 H -1.27868 0.90646 0.54291 H -1.64775 0.67571 -1.14931 C -3.03755 -0.27406 0.18539 H -3.45455 -0.08781 1.15303 H -3.82361 -0.31856 -0.53919 C -2.27883 -1.61408 0.20265 H -1.23992 -1.63741 0.45765 C -2.92698 -2.76374 -0.10515 H -3.96589 -2.74041 -0.36015 H -2.39982 -3.69479 -0.09316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.3552 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,3,5) 120.0 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0001 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -180.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -179.9999 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -150.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 90.0 estimate D2E/DX2 ! ! D7 D(2,1,6,9) -30.0 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 30.0 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -90.0 estimate D2E/DX2 ! ! D10 D(3,1,6,9) 150.0 estimate D2E/DX2 ! ! D11 D(1,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(1,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(1,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -90.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 90.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 150.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -30.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.9999 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.823463 2.201976 -0.198929 2 1 0 -3.862369 2.225308 -0.453935 3 6 0 -2.175313 3.351642 0.108864 4 1 0 -2.702472 4.282694 0.096878 5 1 0 -1.136406 3.328309 0.363870 6 6 0 -2.064747 0.861955 -0.181676 7 1 0 -1.278682 0.906458 0.542907 8 1 0 -1.647747 0.675707 -1.149314 9 6 0 -3.037547 -0.274056 0.185393 10 1 0 -3.454547 -0.087807 1.153030 11 1 0 -3.823612 -0.318558 -0.539191 12 6 0 -2.278832 -1.614076 0.202646 13 1 0 -1.239925 -1.637408 0.457652 14 6 0 -2.926982 -2.763742 -0.105148 15 1 0 -3.965889 -2.740409 -0.360153 16 1 0 -2.399823 -3.694795 -0.093159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.105120 0.000000 4 H 2.105120 2.425200 1.070000 0.000000 5 H 2.105120 3.052261 1.070000 1.853294 0.000000 6 C 1.540000 2.272510 2.509019 3.490808 2.691159 7 H 2.148263 3.067328 2.640315 3.691218 2.432624 8 H 2.148263 2.790944 3.003658 3.959267 3.096368 9 C 2.514809 2.708485 3.727598 4.569910 4.077159 10 H 2.732978 2.845902 3.815302 4.558767 4.203142 11 H 2.732978 2.545589 4.075197 4.778395 4.619116 12 C 3.875582 4.204707 4.967682 5.912914 5.075264 13 H 4.204707 4.756972 5.087949 6.108749 4.967682 14 C 4.967682 5.087949 6.165121 7.052906 6.367042 15 H 5.075264 4.967682 6.367042 7.150460 6.734948 16 H 5.912915 6.108750 7.052906 7.985490 7.150461 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 2.708485 2.545589 2.845902 2.272510 2.790944 14 C 3.727598 4.075197 3.815302 2.509019 3.003658 15 H 4.077159 4.619116 4.203142 2.691159 3.096368 16 H 4.569911 4.778395 4.558768 3.490808 3.959266 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.067328 1.070000 0.000000 14 C 2.640315 1.355200 2.105120 0.000000 15 H 2.432624 2.105120 3.052261 1.070000 0.000000 16 H 3.691219 2.105120 2.425200 1.070000 1.853294 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 1.882488 -0.439273 0.135328 2 1 0 1.827576 -1.501943 0.247648 3 6 0 3.077006 0.156562 -0.098496 4 1 0 3.965228 -0.435667 -0.170793 5 1 0 3.131918 1.219232 -0.210817 6 6 0 0.604112 0.413094 0.239379 7 1 0 0.705598 1.284486 -0.373219 8 1 0 0.453884 0.707971 1.256915 9 6 0 -0.604112 -0.413094 -0.239379 10 1 0 -0.453884 -0.707971 -1.256914 11 1 0 -0.705598 -1.284486 0.373219 12 6 0 -1.882488 0.439273 -0.135328 13 1 0 -1.827576 1.501943 -0.247648 14 6 0 -3.077006 -0.156562 0.098496 15 1 0 -3.131918 -1.219232 0.210817 16 1 0 -3.965229 0.435667 0.170790 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753043 1.3077883 1.2564107 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 210.9458803040 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= 8.99D-03 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722014. 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) = -231.680294539 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0024 ********************************************************************** 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 -- -11.17775 -11.17767 -11.16606 -11.16587 -11.16000 Alpha occ. eigenvalues -- -11.15999 -1.09393 -1.04196 -0.97178 -0.85583 Alpha occ. eigenvalues -- -0.77345 -0.75196 -0.64559 -0.63883 -0.61240 Alpha occ. eigenvalues -- -0.57884 -0.55870 -0.52410 -0.50411 -0.49123 Alpha occ. eigenvalues -- -0.45671 -0.35517 -0.35105 Alpha virt. eigenvalues -- 0.17150 0.18763 0.28700 0.29418 0.29650 Alpha virt. eigenvalues -- 0.31809 0.32573 0.34126 0.36496 0.38612 Alpha virt. eigenvalues -- 0.38880 0.39510 0.45564 0.48310 0.51535 Alpha virt. eigenvalues -- 0.57147 0.57991 0.87976 0.90507 0.94503 Alpha virt. eigenvalues -- 0.96264 0.99667 0.99825 1.00956 1.03597 Alpha virt. eigenvalues -- 1.07069 1.09959 1.10139 1.10410 1.13376 Alpha virt. eigenvalues -- 1.19881 1.22898 1.28471 1.32257 1.33573 Alpha virt. eigenvalues -- 1.37416 1.38031 1.39345 1.41156 1.44614 Alpha virt. eigenvalues -- 1.45057 1.45400 1.61935 1.66986 1.68049 Alpha virt. eigenvalues -- 1.75404 1.76053 2.01746 2.04948 2.16767 Alpha virt. eigenvalues -- 2.57588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.278820 0.398196 0.540405 -0.051049 -0.054113 0.277539 2 H 0.398196 0.446657 -0.038773 -0.001300 0.001977 -0.032422 3 C 0.540405 -0.038773 5.213514 0.393662 0.400332 -0.085311 4 H -0.051049 -0.001300 0.393662 0.465117 -0.018968 0.002666 5 H -0.054113 0.001977 0.400332 -0.018968 0.463262 -0.001583 6 C 0.277539 -0.032422 -0.085311 0.002666 -0.001583 5.451121 7 H -0.045351 0.001724 -0.000133 0.000062 0.001584 0.392744 8 H -0.045504 0.001060 -0.001327 -0.000059 0.000271 0.382889 9 C -0.079870 -0.002282 0.002974 -0.000074 0.000020 0.235494 10 H 0.000297 0.000477 0.000133 -0.000003 0.000007 -0.046820 11 H -0.001007 0.001669 0.000064 0.000001 0.000001 -0.044334 12 C 0.004563 0.000020 -0.000074 0.000000 0.000000 -0.079870 13 H 0.000020 0.000001 0.000000 0.000000 0.000000 -0.002282 14 C -0.000074 0.000000 0.000000 0.000000 0.000000 0.002974 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000020 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000074 7 8 9 10 11 12 1 C -0.045351 -0.045504 -0.079870 0.000297 -0.001007 0.004563 2 H 0.001724 0.001060 -0.002282 0.000477 0.001669 0.000020 3 C -0.000133 -0.001327 0.002974 0.000133 0.000064 -0.000074 4 H 0.000062 -0.000059 -0.000074 -0.000003 0.000001 0.000000 5 H 0.001584 0.000271 0.000020 0.000007 0.000001 0.000000 6 C 0.392744 0.382889 0.235494 -0.046820 -0.044334 -0.079870 7 H 0.490198 -0.022753 -0.044334 -0.001510 0.003005 -0.001007 8 H -0.022753 0.492632 -0.046820 0.003303 -0.001510 0.000297 9 C -0.044334 -0.046820 5.451121 0.382889 0.392744 0.277539 10 H -0.001510 0.003303 0.382889 0.492632 -0.022753 -0.045504 11 H 0.003005 -0.001510 0.392744 -0.022753 0.490198 -0.045351 12 C -0.001007 0.000297 0.277539 -0.045504 -0.045351 5.278820 13 H 0.001669 0.000477 -0.032422 0.001060 0.001724 0.398196 14 C 0.000064 0.000133 -0.085311 -0.001327 -0.000133 0.540405 15 H 0.000001 0.000007 -0.001583 0.000271 0.001584 -0.054113 16 H 0.000001 -0.000003 0.002666 -0.000059 0.000062 -0.051049 13 14 15 16 1 C 0.000020 -0.000074 0.000000 0.000000 2 H 0.000001 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.002282 0.002974 0.000020 -0.000074 7 H 0.001669 0.000064 0.000001 0.000001 8 H 0.000477 0.000133 0.000007 -0.000003 9 C -0.032422 -0.085311 -0.001583 0.002666 10 H 0.001060 -0.001327 0.000271 -0.000059 11 H 0.001724 -0.000133 0.001584 0.000062 12 C 0.398196 0.540405 -0.054113 -0.051049 13 H 0.446657 -0.038773 0.001977 -0.001300 14 C -0.038773 5.213514 0.400332 0.393662 15 H 0.001977 0.400332 0.463262 -0.018968 16 H -0.001300 0.393662 -0.018968 0.465117 Mulliken charges: 1 1 C -0.222873 2 H 0.222995 3 C -0.425466 4 H 0.209944 5 H 0.207209 6 C -0.452752 7 H 0.224036 8 H 0.236906 9 C -0.452752 10 H 0.236906 11 H 0.224036 12 C -0.222873 13 H 0.222995 14 C -0.425466 15 H 0.207209 16 H 0.209944 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000122 3 C -0.008312 6 C 0.008190 9 C 0.008191 12 C 0.000122 14 C -0.008312 Electronic spatial extent (au): = 948.8990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3386 YY= -35.9930 ZZ= -42.3036 XY= -0.1693 XZ= -0.7875 YZ= -0.7656 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1268 YY= 3.2187 ZZ= -3.0919 XY= -0.1693 XZ= -0.7875 YZ= -0.7656 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1086.3571 YYYY= -104.5913 ZZZZ= -63.6176 XXXY= -10.6687 XXXZ= -18.9090 YYYX= 0.5440 YYYZ= -3.7502 ZZZX= 0.2719 ZZZY= 1.0095 XXYY= -193.3240 XXZZ= -231.2060 YYZZ= -29.9209 XXYZ= -3.6347 YYXZ= -1.0083 ZZXY= 1.4117 N-N= 2.109458803040D+02 E-N=-9.599511009965D+02 KE= 2.311246842272D+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 0.047485367 0.035662748 0.014807826 2 1 -0.002490877 -0.003720942 -0.002199267 3 6 -0.033079991 -0.041343945 -0.012781303 4 1 0.003564090 0.004500276 0.001055442 5 1 0.001882425 0.004633702 0.001603202 6 6 -0.034416983 0.014278817 0.001335863 7 1 0.008125479 0.001686686 0.004575096 8 1 0.004908927 -0.003011643 -0.009391515 9 6 0.034417000 -0.014278803 -0.001335920 10 1 -0.004908921 0.003011628 0.009391509 11 1 -0.008125484 -0.001686684 -0.004575096 12 6 -0.047485358 -0.035662740 -0.014807863 13 1 0.002490866 0.003720936 0.002199311 14 6 0.033079940 0.041343927 0.012781501 15 1 -0.001882426 -0.004633702 -0.001603216 16 1 -0.003564057 -0.004500264 -0.001055570 ------------------------------------------------------------------- Cartesian Forces: Max 0.047485367 RMS 0.018709222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.042840191 RMS 0.009138564 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.52786262D-02 EMin= 2.36824080D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04012017 RMS(Int)= 0.00112764 Iteration 2 RMS(Cart)= 0.00151541 RMS(Int)= 0.00011743 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00011743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R2 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R3 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R4 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R5 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R6 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R7 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R8 2.91018 0.00705 0.00000 0.02348 0.02348 2.93366 R9 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R10 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R11 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R12 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R13 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R14 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R15 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 A1 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A2 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A3 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A4 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A5 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A6 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A7 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A8 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A9 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A10 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A11 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A12 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A13 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A14 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A15 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A16 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A17 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A18 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A19 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A20 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A21 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A22 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A23 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A24 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 D1 0.00000 -0.00027 0.00000 -0.00546 -0.00543 -0.00542 D2 -3.14159 -0.00039 0.00000 -0.00826 -0.00822 3.13337 D3 -3.14159 -0.00041 0.00000 -0.01074 -0.01078 3.13082 D4 0.00000 -0.00053 0.00000 -0.01353 -0.01357 -0.01357 D5 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D6 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54206 D7 -0.52360 -0.00054 0.00000 -0.04518 -0.04534 -0.56894 D8 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 D9 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D10 2.61799 -0.00039 0.00000 -0.03991 -0.04011 2.57788 D11 -1.04720 0.00182 0.00000 0.02154 0.02143 -1.02577 D12 1.04720 -0.00061 0.00000 -0.00894 -0.00909 1.03810 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 D19 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D20 0.52360 0.00054 0.00000 0.04518 0.04534 0.56894 D21 -2.61799 0.00039 0.00000 0.03991 0.04011 -2.57788 D22 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54207 D23 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D24 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D25 -0.52360 0.00255 0.00000 0.05915 0.05902 -0.46458 D26 0.00000 0.00053 0.00000 0.01353 0.01357 0.01357 D27 -3.14159 0.00041 0.00000 0.01074 0.01078 -3.13082 D28 3.14159 0.00039 0.00000 0.00826 0.00822 -3.13337 D29 0.00000 0.00027 0.00000 0.00546 0.00542 0.00542 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009139 0.000300 NO Maximum Displacement 0.100422 0.001800 NO RMS Displacement 0.039601 0.001200 NO Predicted change in Energy=-8.207753D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.775899 2.229790 -0.196578 2 1 0 -3.813066 2.237390 -0.474972 3 6 0 -2.182989 3.361378 0.112305 4 1 0 -2.712996 4.293929 0.087266 5 1 0 -1.149916 3.381450 0.401143 6 6 0 -2.075755 0.875606 -0.193549 7 1 0 -1.253890 0.918396 0.509630 8 1 0 -1.672561 0.679530 -1.181501 9 6 0 -3.026539 -0.287706 0.197266 10 1 0 -3.429733 -0.091631 1.185218 11 1 0 -3.848404 -0.330496 -0.505913 12 6 0 -2.326395 -1.641891 0.200295 13 1 0 -1.289228 -1.649491 0.478689 14 6 0 -2.919305 -2.773478 -0.108588 15 1 0 -3.952378 -2.793551 -0.397427 16 1 0 -2.389299 -3.706029 -0.083549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073907 0.000000 3 C 1.314322 2.065283 0.000000 4 H 2.084512 2.399087 1.072933 0.000000 5 H 2.080243 3.028006 1.072879 1.836941 0.000000 6 C 1.524476 2.225288 2.506813 3.488534 2.736804 7 H 2.129553 3.042790 2.643720 3.701568 2.467634 8 H 2.142600 2.740050 3.021056 3.969402 3.174632 9 C 2.560414 2.728853 3.746279 4.593668 4.126256 10 H 2.779542 2.885743 3.824759 4.577373 4.227840 11 H 2.793031 2.568316 4.097040 4.798575 4.677941 12 C 3.917841 4.208919 5.006097 5.949470 5.163177 13 H 4.208919 4.731497 5.103122 6.124097 5.033467 14 C 5.006097 5.103121 6.182833 7.073130 6.424462 15 H 5.163177 5.033467 6.424462 7.211335 6.828041 16 H 5.949470 6.124097 7.073130 8.008326 7.211336 6 7 8 9 10 6 C 0.000000 7 H 1.082476 0.000000 8 H 1.084924 1.758484 0.000000 9 C 1.552424 2.166688 2.160972 0.000000 10 H 2.160972 2.492161 3.046917 1.084924 0.000000 11 H 2.166689 3.053288 2.492161 1.082476 1.758484 12 C 2.560414 2.793031 2.779542 1.524476 2.142600 13 H 2.728853 2.568316 2.885743 2.225288 2.740050 14 C 3.746279 4.097040 3.824759 2.506813 3.021056 15 H 4.126256 4.677941 4.227840 2.736803 3.174632 16 H 4.593668 4.798575 4.577373 3.488534 3.969402 11 12 13 14 15 11 H 0.000000 12 C 2.129553 0.000000 13 H 3.042790 1.073907 0.000000 14 C 2.643720 1.314322 2.065283 0.000000 15 H 2.467634 2.080243 3.028006 1.072879 0.000000 16 H 3.701568 2.084512 2.399087 1.072933 1.836941 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 1.912591 -0.400635 0.137312 2 1 0 1.838847 -1.463815 0.269546 3 6 0 3.086559 0.139233 -0.103073 4 1 0 3.974190 -0.460309 -0.165084 5 1 0 3.187526 1.197661 -0.246617 6 6 0 0.618239 0.396741 0.250762 7 1 0 0.723619 1.302451 -0.332624 8 1 0 0.458293 0.672841 1.287703 9 6 0 -0.618239 -0.396741 -0.250762 10 1 0 -0.458293 -0.672841 -1.287703 11 1 0 -0.723619 -1.302451 0.332624 12 6 0 -1.912591 0.400635 -0.137312 13 1 0 -1.838847 1.463815 -0.269546 14 6 0 -3.086559 -0.139233 0.103073 15 1 0 -3.187526 -1.197661 0.246618 16 1 0 -3.974190 0.460309 0.165084 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162846 1.2881835 1.2438667 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 211.2487309405 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= 8.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001327 -0.000244 0.000335 Ang= -0.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721981. 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) = -231.688455769 A.U. after 11 cycles NFock= 11 Conv=0.31D-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 0.001883129 -0.006192180 0.000652248 2 1 -0.001538669 -0.001525158 -0.002027191 3 6 -0.001356820 -0.000807016 0.000648138 4 1 0.001869181 0.001084464 0.000297780 5 1 0.001073885 0.002986253 0.000887822 6 6 -0.006806984 0.002030821 0.000615365 7 1 0.002749712 -0.001525850 -0.000797341 8 1 0.000722589 -0.000788005 -0.000494373 9 6 0.006806976 -0.002030828 -0.000615344 10 1 -0.000722595 0.000788021 0.000494374 11 1 -0.002749707 0.001525848 0.000797342 12 6 -0.001883120 0.006192181 -0.000652282 13 1 0.001538663 0.001525155 0.002027211 14 6 0.001356838 0.000807020 -0.000648190 15 1 -0.001073891 -0.002986257 -0.000887794 16 1 -0.001869187 -0.001084468 -0.000297764 ------------------------------------------------------------------- Cartesian Forces: Max 0.006806984 RMS 0.002348743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004843767 RMS 0.001850572 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.16D-03 DEPred=-8.21D-03 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 5.0454D-01 8.1820D-01 Trust test= 9.94D-01 RLast= 2.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01243 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03992 Eigenvalues --- 0.03997 0.05280 0.05322 0.09184 0.09220 Eigenvalues --- 0.12744 0.12789 0.14673 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.20961 0.22000 Eigenvalues --- 0.22014 0.23579 0.27788 0.28519 0.29063 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37419 Eigenvalues --- 0.53930 0.60647 RFO step: Lambda=-2.53124947D-03 EMin= 2.34634060D-03 Quartic linear search produced a step of 0.05130. Iteration 1 RMS(Cart)= 0.08693789 RMS(Int)= 0.00282820 Iteration 2 RMS(Cart)= 0.00384252 RMS(Int)= 0.00003187 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00003155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R2 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R3 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R4 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R5 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R6 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R7 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R8 2.93366 -0.00435 0.00120 -0.01500 -0.01380 2.91986 R9 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R10 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R11 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R12 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R13 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R14 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R15 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 A1 2.08347 0.00063 -0.00056 0.00558 0.00499 2.08847 A2 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A3 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A4 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A5 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A6 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 A7 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A8 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A9 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A10 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A11 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A12 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A13 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A14 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A15 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A16 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A17 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A18 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A19 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A20 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A21 2.08347 0.00063 -0.00056 0.00558 0.00499 2.08847 A22 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A23 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A24 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 D1 -0.00542 -0.00018 -0.00028 -0.00290 -0.00312 -0.00855 D2 3.13337 -0.00006 -0.00042 0.00167 0.00131 3.13468 D3 3.13082 -0.00041 -0.00055 -0.01804 -0.01865 3.11217 D4 -0.01357 -0.00028 -0.00070 -0.01346 -0.01422 -0.02779 D5 -2.68223 -0.00071 -0.00330 -0.16791 -0.17114 -2.85337 D6 1.54206 -0.00108 -0.00147 -0.16575 -0.16719 1.37487 D7 -0.56894 -0.00090 -0.00233 -0.16081 -0.16310 -0.73204 D8 0.46458 -0.00049 -0.00303 -0.15320 -0.15625 0.30833 D9 -1.59430 -0.00087 -0.00121 -0.15104 -0.15230 -1.74661 D10 2.57788 -0.00069 -0.00206 -0.14610 -0.14821 2.42967 D11 -1.02577 -0.00018 0.00110 -0.00281 -0.00171 -1.02748 D12 1.03810 -0.00105 -0.00047 -0.01943 -0.01989 1.01821 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.07772 0.00087 0.00157 0.01662 0.01818 1.09590 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.03810 0.00105 0.00047 0.01943 0.01989 -1.01821 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 -1.07772 -0.00087 -0.00157 -0.01662 -0.01818 -1.09590 D19 1.02577 0.00018 -0.00110 0.00281 0.00171 1.02748 D20 0.56894 0.00090 0.00233 0.16081 0.16310 0.73204 D21 -2.57788 0.00069 0.00206 0.14610 0.14821 -2.42967 D22 -1.54207 0.00108 0.00147 0.16575 0.16719 -1.37487 D23 1.59430 0.00087 0.00121 0.15104 0.15230 1.74661 D24 2.68223 0.00071 0.00330 0.16791 0.17114 2.85337 D25 -0.46458 0.00049 0.00303 0.15320 0.15625 -0.30833 D26 0.01357 0.00028 0.00070 0.01346 0.01422 0.02779 D27 -3.13082 0.00041 0.00055 0.01804 0.01865 -3.11217 D28 -3.13337 0.00006 0.00042 -0.00167 -0.00131 -3.13468 D29 0.00542 0.00018 0.00028 0.00290 0.00312 0.00855 Item Value Threshold Converged? Maximum Force 0.004844 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.231730 0.001800 NO RMS Displacement 0.087193 0.001200 NO Predicted change in Energy=-1.725014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.763871 2.209231 -0.238712 2 1 0 -3.779421 2.219611 -0.597598 3 6 0 -2.197563 3.332497 0.144333 4 1 0 -2.717994 4.270145 0.103091 5 1 0 -1.188657 3.363433 0.514326 6 6 0 -2.082776 0.857084 -0.243827 7 1 0 -1.201326 0.892600 0.389035 8 1 0 -1.753948 0.621670 -1.253219 9 6 0 -3.019518 -0.269184 0.247544 10 1 0 -3.348346 -0.033770 1.256936 11 1 0 -3.900968 -0.304700 -0.385318 12 6 0 -2.338423 -1.621332 0.242429 13 1 0 -1.322873 -1.631711 0.601315 14 6 0 -2.904731 -2.744597 -0.140616 15 1 0 -3.913638 -2.775533 -0.510608 16 1 0 -2.384300 -3.682245 -0.099373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077149 0.000000 3 C 1.314973 2.071534 0.000000 4 H 2.089569 2.412941 1.073188 0.000000 5 H 2.092976 3.042493 1.075055 1.824860 0.000000 6 C 1.514008 2.204595 2.508289 3.488960 2.766953 7 H 2.137552 3.062838 2.646783 3.713469 2.474040 8 H 2.137644 2.661916 3.081968 4.010029 3.310745 9 C 2.538571 2.736022 3.695723 4.551625 4.076657 10 H 2.758555 2.950059 3.727457 4.500265 4.093496 11 H 2.763030 2.536135 4.051089 4.750492 4.649859 12 C 3.884033 4.187476 4.956801 5.905335 5.122867 13 H 4.187476 4.722785 5.061351 6.084940 4.997704 14 C 4.956801 5.061351 6.124733 7.021458 6.378235 15 H 5.122867 4.997704 6.378235 7.172710 6.794330 16 H 5.905335 6.084940 7.021458 7.961963 7.172710 6 7 8 9 10 6 C 0.000000 7 H 1.085693 0.000000 8 H 1.087391 1.753794 0.000000 9 C 1.545124 2.162310 2.155824 0.000000 10 H 2.155824 2.494214 3.045091 1.087391 0.000000 11 H 2.162310 3.053067 2.494214 1.085693 1.753794 12 C 2.538571 2.763030 2.758555 1.514008 2.137644 13 H 2.736022 2.536136 2.950059 2.204595 2.661915 14 C 3.695723 4.051089 3.727457 2.508289 3.081968 15 H 4.076657 4.649860 4.093497 2.766953 3.310745 16 H 4.551625 4.750493 4.500265 3.488960 4.010029 11 12 13 14 15 11 H 0.000000 12 C 2.137552 0.000000 13 H 3.062838 1.077149 0.000000 14 C 2.646783 1.314973 2.071534 0.000000 15 H 2.474040 2.092976 3.042493 1.075055 0.000000 16 H 3.713469 2.089569 2.412941 1.073188 1.824860 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 1.893882 -0.397624 0.162899 2 1 0 1.827063 -1.460702 0.323060 3 6 0 3.056347 0.145196 -0.125498 4 1 0 3.951279 -0.442459 -0.199600 5 1 0 3.163817 1.200779 -0.298532 6 6 0 0.598169 0.369612 0.320051 7 1 0 0.699684 1.349983 -0.135249 8 1 0 0.391499 0.517551 1.377322 9 6 0 -0.598169 -0.369612 -0.320051 10 1 0 -0.391499 -0.517551 -1.377322 11 1 0 -0.699684 -1.349983 0.135250 12 6 0 -1.893882 0.397624 -0.162899 13 1 0 -1.827063 1.460702 -0.323060 14 6 0 -3.056347 -0.145196 0.125498 15 1 0 -3.163817 -1.200779 0.298532 16 1 0 -3.951279 0.442459 0.199600 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5869095 1.3081807 1.2699715 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 211.9260055943 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= 8.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999674 -0.025482 0.000945 -0.000843 Ang= -2.92 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722153. 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) = -231.690495144 A.U. after 11 cycles NFock= 11 Conv=0.38D-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 0.000201421 -0.002382624 -0.001330828 2 1 0.000451972 0.000239430 -0.000900889 3 6 0.000306706 0.001065570 0.001438183 4 1 -0.000112691 0.000116207 0.000390927 5 1 -0.000239387 0.000004751 -0.000230243 6 6 0.000436504 0.001306175 0.000275774 7 1 0.000285491 0.000114798 -0.001119543 8 1 -0.000627042 -0.000159215 0.000305180 9 6 -0.000436502 -0.001306172 -0.000275788 10 1 0.000627046 0.000159210 -0.000305180 11 1 -0.000285491 -0.000114797 0.001119542 12 6 -0.000201432 0.002382619 0.001330861 13 1 -0.000451964 -0.000239426 0.000900869 14 6 -0.000306721 -0.001065574 -0.001438144 15 1 0.000239394 -0.000004748 0.000230221 16 1 0.000112697 -0.000116203 -0.000390943 ------------------------------------------------------------------- Cartesian Forces: Max 0.002382624 RMS 0.000816022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001459748 RMS 0.000504083 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.04D-03 DEPred=-1.73D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.62D-01 DXNew= 8.4853D-01 1.6850D+00 Trust test= 1.18D+00 RLast= 5.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00237 0.00237 0.01259 0.01313 Eigenvalues --- 0.02681 0.02681 0.02682 0.02767 0.04000 Eigenvalues --- 0.04004 0.05332 0.05348 0.09113 0.09251 Eigenvalues --- 0.12712 0.12807 0.15851 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16463 0.21002 0.21970 Eigenvalues --- 0.22001 0.23527 0.27445 0.28519 0.30722 Eigenvalues --- 0.37178 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37319 0.37854 Eigenvalues --- 0.53930 0.59874 RFO step: Lambda=-1.38465487D-03 EMin= 1.23155109D-03 Quartic linear search produced a step of 0.86698. Iteration 1 RMS(Cart)= 0.10845461 RMS(Int)= 0.03608759 Iteration 2 RMS(Cart)= 0.04752549 RMS(Int)= 0.00079847 Iteration 3 RMS(Cart)= 0.00110400 RMS(Int)= 0.00003916 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00003915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R2 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R3 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R4 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R5 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R6 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R7 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R8 2.91986 0.00102 -0.01196 0.01194 -0.00003 2.91984 R9 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R10 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R11 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R12 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R13 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R14 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R15 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 A1 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A2 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A3 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A4 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A5 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A6 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 A7 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A8 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A9 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A10 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A11 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A12 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A13 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A14 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A15 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A16 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A17 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A18 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A19 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A20 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A21 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A22 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A23 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A24 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 D1 -0.00855 0.00018 -0.00271 0.00281 0.00011 -0.00844 D2 3.13468 -0.00003 0.00113 -0.01128 -0.01014 3.12454 D3 3.11217 0.00048 -0.01617 0.04392 0.02775 3.13992 D4 -0.02779 0.00026 -0.01233 0.02984 0.01750 -0.01029 D5 -2.85337 -0.00066 -0.14838 -0.12747 -0.27583 -3.12920 D6 1.37487 -0.00055 -0.14495 -0.12547 -0.27042 1.10445 D7 -0.73204 -0.00051 -0.14141 -0.12536 -0.26676 -0.99880 D8 0.30833 -0.00094 -0.13547 -0.16696 -0.30242 0.00591 D9 -1.74661 -0.00084 -0.13204 -0.16496 -0.29701 -2.04362 D10 2.42967 -0.00080 -0.12850 -0.16485 -0.29335 2.13632 D11 -1.02748 -0.00011 -0.00148 -0.00206 -0.00354 -1.03102 D12 1.01821 -0.00014 -0.01725 0.00330 -0.01394 1.00427 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 1.09590 0.00003 0.01576 -0.00536 0.01040 1.10630 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -1.01821 0.00014 0.01725 -0.00330 0.01394 -1.00427 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 -1.09590 -0.00003 -0.01576 0.00536 -0.01040 -1.10630 D19 1.02748 0.00011 0.00148 0.00206 0.00354 1.03102 D20 0.73204 0.00051 0.14141 0.12536 0.26676 0.99880 D21 -2.42967 0.00080 0.12850 0.16485 0.29335 -2.13632 D22 -1.37487 0.00055 0.14495 0.12547 0.27042 -1.10445 D23 1.74661 0.00084 0.13204 0.16496 0.29701 2.04362 D24 2.85337 0.00066 0.14838 0.12747 0.27583 3.12920 D25 -0.30833 0.00094 0.13547 0.16696 0.30242 -0.00591 D26 0.02779 -0.00026 0.01233 -0.02984 -0.01750 0.01029 D27 -3.11217 -0.00048 0.01617 -0.04393 -0.02775 -3.13992 D28 -3.13468 0.00003 -0.00113 0.01128 0.01014 -3.12454 D29 0.00855 -0.00018 0.00271 -0.00281 -0.00011 0.00844 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.413882 0.001800 NO RMS Displacement 0.154835 0.001200 NO Predicted change in Energy=-1.940808D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.745026 2.185208 -0.338125 2 1 0 -3.710432 2.230634 -0.816615 3 6 0 -2.227827 3.274191 0.190594 4 1 0 -2.734349 4.220276 0.156361 5 1 0 -1.276046 3.275063 0.691279 6 6 0 -2.101435 0.824025 -0.335219 7 1 0 -1.142694 0.863488 0.174534 8 1 0 -1.905263 0.514494 -1.359570 9 6 0 -3.000860 -0.236125 0.338936 10 1 0 -3.197032 0.073406 1.363287 11 1 0 -3.959601 -0.275588 -0.170817 12 6 0 -2.357268 -1.597309 0.341842 13 1 0 -1.391863 -1.642735 0.820332 14 6 0 -2.874468 -2.686291 -0.186877 15 1 0 -3.826248 -2.687163 -0.687562 16 1 0 -2.367946 -3.632376 -0.152645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078436 0.000000 3 C 1.316405 2.074029 0.000000 4 H 2.094309 2.420350 1.073691 0.000000 5 H 2.098894 3.048083 1.075440 1.818299 0.000000 6 C 1.505669 2.190699 2.509137 3.489520 2.782544 7 H 2.139447 3.073230 2.643721 3.715067 2.469919 8 H 2.130690 2.549230 3.181664 4.088796 3.496088 9 C 2.527196 2.814906 3.597486 4.468095 3.927794 10 H 2.749331 3.109532 3.543951 4.343648 3.793730 11 H 2.749309 2.600056 3.966181 4.671304 4.533409 12 C 3.862660 4.222111 4.875566 5.832742 5.003114 13 H 4.222111 4.801911 5.027083 6.051283 4.920854 14 C 4.875566 5.027083 6.007327 6.916510 6.234088 15 H 5.003114 4.920854 6.234088 7.043945 6.629696 16 H 5.832742 6.051282 6.916510 7.867266 7.043945 6 7 8 9 10 6 C 0.000000 7 H 1.086549 0.000000 8 H 1.087928 1.748365 0.000000 9 C 1.545111 2.165400 2.156080 0.000000 10 H 2.156080 2.501533 3.045845 1.087928 0.000000 11 H 2.165400 3.058059 2.501533 1.086549 1.748365 12 C 2.527196 2.749309 2.749331 1.505669 2.130690 13 H 2.814906 2.600056 3.109531 2.190699 2.549230 14 C 3.597486 3.966181 3.543951 2.509137 3.181664 15 H 3.927794 4.533409 3.793730 2.782544 3.496088 16 H 4.468095 4.671304 4.343647 3.489520 4.088796 11 12 13 14 15 11 H 0.000000 12 C 2.139447 0.000000 13 H 3.073230 1.078436 0.000000 14 C 2.643721 1.316405 2.074029 0.000000 15 H 2.469919 2.098894 3.048083 1.075440 0.000000 16 H 3.715067 2.094309 2.420350 1.073691 1.818299 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 1.875335 -0.420370 0.190904 2 1 0 1.856757 -1.493881 0.292165 3 6 0 2.994273 0.182665 -0.151509 4 1 0 3.903241 -0.360600 -0.328861 5 1 0 3.057961 1.248530 -0.279759 6 6 0 0.561943 0.265321 0.458985 7 1 0 0.664555 1.338505 0.323577 8 1 0 0.272919 0.100970 1.494862 9 6 0 -0.561943 -0.265321 -0.458985 10 1 0 -0.272919 -0.100970 -1.494862 11 1 0 -0.664555 -1.338505 -0.323577 12 6 0 -1.875335 0.420370 -0.190904 13 1 0 -1.856757 1.493881 -0.292165 14 6 0 -2.994273 -0.182665 0.151509 15 1 0 -3.057961 -1.248530 0.279759 16 1 0 -3.903241 0.360600 0.328862 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8481246 1.3424842 1.3195703 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 212.7512942186 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= 9.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996314 -0.085717 0.001581 -0.002817 Ang= -9.84 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722294. 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) = -231.692174743 A.U. after 12 cycles NFock= 12 Conv=0.43D-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 -0.001887976 0.001677906 -0.000136977 2 1 0.001075470 0.000908279 -0.000172849 3 6 0.000212481 0.000543612 0.001705840 4 1 -0.000823815 -0.000580153 -0.000476934 5 1 -0.000005049 -0.001306089 -0.001137634 6 6 0.005127293 -0.000062772 -0.001775846 7 1 -0.001047280 0.000597461 0.000031679 8 1 -0.001078895 -0.000421732 0.000881634 9 6 -0.005127303 0.000062764 0.001775873 10 1 0.001078893 0.000421736 -0.000881635 11 1 0.001047279 -0.000597462 -0.000031678 12 6 0.001888002 -0.001677891 0.000136922 13 1 -0.001075483 -0.000908287 0.000172875 14 6 -0.000212456 -0.000543601 -0.001705889 15 1 0.000005037 0.001306083 0.001137658 16 1 0.000823801 0.000580147 0.000476961 ------------------------------------------------------------------- Cartesian Forces: Max 0.005127303 RMS 0.001427765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002317651 RMS 0.000813545 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.68D-03 DEPred=-1.94D-03 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 9.89D-01 DXNew= 1.4270D+00 2.9657D+00 Trust test= 8.65D-01 RLast= 9.89D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00168 0.00237 0.00237 0.01265 0.01334 Eigenvalues --- 0.02681 0.02682 0.02721 0.02756 0.04006 Eigenvalues --- 0.04023 0.05330 0.05432 0.09078 0.09273 Eigenvalues --- 0.12696 0.12841 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16941 0.21443 0.21939 Eigenvalues --- 0.22000 0.23519 0.27659 0.28519 0.30872 Eigenvalues --- 0.37205 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37282 0.37825 Eigenvalues --- 0.53930 0.60637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.11532944D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29900 -0.29900 Iteration 1 RMS(Cart)= 0.07699657 RMS(Int)= 0.00211505 Iteration 2 RMS(Cart)= 0.00283414 RMS(Int)= 0.00003407 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00003401 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R2 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R3 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R4 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R5 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R6 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R7 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R8 2.91984 0.00232 -0.00001 0.00676 0.00676 2.92659 R9 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R10 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R11 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R12 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R13 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R14 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R15 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 A1 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A2 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A3 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A4 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A5 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A6 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 A7 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A8 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A9 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A10 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A11 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A12 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A13 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A14 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A15 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A16 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A17 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A18 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A19 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A20 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A21 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A22 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A23 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A24 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 D1 -0.00844 0.00009 0.00003 0.00440 0.00441 -0.00403 D2 3.12454 0.00062 -0.00303 0.03422 0.03117 -3.12748 D3 3.13992 0.00006 0.00830 -0.01047 -0.00215 3.13776 D4 -0.01029 0.00059 0.00523 0.01935 0.02460 0.01431 D5 -3.12920 0.00002 -0.08247 -0.06150 -0.14399 3.01000 D6 1.10445 -0.00064 -0.08086 -0.07555 -0.15644 0.94801 D7 -0.99880 -0.00015 -0.07976 -0.07028 -0.15003 -1.14883 D8 0.00591 0.00005 -0.09042 -0.04729 -0.13770 -0.13179 D9 -2.04362 -0.00062 -0.08881 -0.06134 -0.15015 -2.19377 D10 2.13632 -0.00012 -0.08771 -0.05606 -0.14375 1.99257 D11 -1.03102 0.00016 -0.00106 0.00224 0.00119 -1.02983 D12 1.00427 0.00052 -0.00417 0.01041 0.00624 1.01051 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.10630 -0.00036 0.00311 -0.00817 -0.00505 1.10125 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00427 -0.00052 0.00417 -0.01041 -0.00624 -1.01051 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.10630 0.00036 -0.00311 0.00817 0.00505 -1.10125 D19 1.03102 -0.00016 0.00106 -0.00224 -0.00119 1.02983 D20 0.99880 0.00015 0.07976 0.07028 0.15004 1.14883 D21 -2.13632 0.00012 0.08771 0.05606 0.14374 -1.99257 D22 -1.10445 0.00064 0.08086 0.07555 0.15644 -0.94801 D23 2.04362 0.00062 0.08881 0.06133 0.15015 2.19377 D24 3.12920 -0.00002 0.08247 0.06151 0.14399 -3.00999 D25 -0.00591 -0.00005 0.09042 0.04729 0.13770 0.13179 D26 0.01029 -0.00059 -0.00523 -0.01935 -0.02460 -0.01431 D27 -3.13992 -0.00006 -0.00830 0.01047 0.00216 -3.13776 D28 -3.12454 -0.00062 0.00303 -0.03422 -0.03117 3.12748 D29 0.00844 -0.00009 -0.00003 -0.00440 -0.00441 0.00403 Item Value Threshold Converged? Maximum Force 0.002318 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.208173 0.001800 NO RMS Displacement 0.077211 0.001200 NO Predicted change in Energy=-3.346168D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.744528 2.175223 -0.381598 2 1 0 -3.670807 2.253739 -0.926776 3 6 0 -2.251065 3.236934 0.218690 4 1 0 -2.742840 4.190452 0.180847 5 1 0 -1.324074 3.205633 0.762056 6 6 0 -2.113413 0.806659 -0.379096 7 1 0 -1.128374 0.849938 0.075006 8 1 0 -1.986040 0.457186 -1.400086 9 6 0 -2.988881 -0.218759 0.382812 10 1 0 -3.116254 0.130714 1.403803 11 1 0 -3.973920 -0.262039 -0.071290 12 6 0 -2.357767 -1.587323 0.385314 13 1 0 -1.431487 -1.665840 0.930493 14 6 0 -2.851230 -2.649034 -0.214973 15 1 0 -3.778221 -2.617733 -0.758339 16 1 0 -2.359456 -3.602553 -0.177129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077673 0.000000 3 C 1.315706 2.072301 0.000000 4 H 2.092247 2.416363 1.073532 0.000000 5 H 2.094607 3.043914 1.074960 1.822243 0.000000 6 C 1.507077 2.195330 2.506498 3.487087 2.771346 7 H 2.139350 3.072164 2.641747 3.711702 2.461632 8 H 2.136416 2.508001 3.227642 4.124242 3.559075 9 C 2.524912 2.879808 3.537389 4.420686 3.826469 10 H 2.739681 3.200994 3.435353 4.256352 3.616473 11 H 2.747351 2.674485 3.910899 4.626425 4.443073 12 C 3.859338 4.266077 4.828313 5.794202 4.917609 13 H 4.266078 4.881301 5.021510 6.047956 4.875567 14 C 4.828313 5.021510 5.932359 6.851788 6.128941 15 H 4.917609 4.875567 6.128941 6.950214 6.499694 16 H 5.794202 6.047956 6.851788 7.810637 6.950214 6 7 8 9 10 6 C 0.000000 7 H 1.085533 0.000000 8 H 1.086635 1.750926 0.000000 9 C 1.548687 2.167567 2.154372 0.000000 10 H 2.154372 2.496928 3.040684 1.086635 0.000000 11 H 2.167567 3.058599 2.496928 1.085533 1.750926 12 C 2.524912 2.747351 2.739681 1.507077 2.136416 13 H 2.879808 2.674486 3.200994 2.195330 2.508001 14 C 3.537389 3.910899 3.435353 2.506498 3.227642 15 H 3.826470 4.443073 3.616473 2.771346 3.559075 16 H 4.420687 4.626425 4.256353 3.487087 4.124242 11 12 13 14 15 11 H 0.000000 12 C 2.139350 0.000000 13 H 3.072164 1.077673 0.000000 14 C 2.641747 1.315706 2.072301 0.000000 15 H 2.461632 2.094607 3.043914 1.074960 0.000000 16 H 3.711702 2.092247 2.416363 1.073532 1.822243 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 1.868335 -0.456010 0.158111 2 1 0 1.893087 -1.533349 0.147774 3 6 0 2.954307 0.222505 -0.144155 4 1 0 3.875692 -0.265334 -0.400154 5 1 0 2.976736 1.297180 -0.133697 6 6 0 0.541624 0.153555 0.531669 7 1 0 0.642733 1.228347 0.645613 8 1 0 0.208071 -0.244945 1.485984 9 6 0 -0.541624 -0.153555 -0.531669 10 1 0 -0.208071 0.244945 -1.485984 11 1 0 -0.642733 -1.228347 -0.645612 12 6 0 -1.868335 0.456010 -0.158111 13 1 0 -1.893088 1.533349 -0.147775 14 6 0 -2.954307 -0.222505 0.144154 15 1 0 -2.976736 -1.297180 0.133696 16 1 0 -3.875692 0.265334 0.400152 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9220177 1.3653891 1.3484933 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 213.1938099243 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= 9.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996212 -0.086928 0.000968 -0.002056 Ang= -9.98 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722238. 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) = -231.692458175 A.U. after 11 cycles NFock= 11 Conv=0.33D-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 -0.000520204 0.000809501 -0.001957889 2 1 0.000023131 0.000064127 0.000852050 3 6 0.001061963 0.001033835 -0.000123320 4 1 -0.000588521 -0.000355500 0.000344164 5 1 -0.000266948 -0.000637676 0.000081259 6 6 0.002216520 0.000134461 -0.000911415 7 1 -0.000572033 0.000233654 0.000228683 8 1 -0.000324678 0.000226712 0.000568363 9 6 -0.002216495 -0.000134433 0.000911353 10 1 0.000324686 -0.000226732 -0.000568361 11 1 0.000572032 -0.000233653 -0.000228686 12 6 0.000520137 -0.000809531 0.001958013 13 1 -0.000023097 -0.000064112 -0.000852107 14 6 -0.001062021 -0.001033858 0.000123416 15 1 0.000266977 0.000637690 -0.000081309 16 1 0.000588552 0.000355513 -0.000344212 ------------------------------------------------------------------- Cartesian Forces: Max 0.002216520 RMS 0.000802427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002032719 RMS 0.000475289 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.83D-04 DEPred=-3.35D-04 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 5.14D-01 DXNew= 2.4000D+00 1.5411D+00 Trust test= 8.47D-01 RLast= 5.14D-01 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00189 0.00237 0.00237 0.01261 0.01466 Eigenvalues --- 0.02669 0.02681 0.02682 0.03233 0.04055 Eigenvalues --- 0.04068 0.05319 0.05360 0.08985 0.09161 Eigenvalues --- 0.12638 0.12744 0.15465 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16100 0.20764 0.21945 Eigenvalues --- 0.22000 0.23408 0.27467 0.28519 0.30069 Eigenvalues --- 0.36875 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37245 0.37586 Eigenvalues --- 0.53930 0.60389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.48883069D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86286 0.14355 -0.00641 Iteration 1 RMS(Cart)= 0.00877881 RMS(Int)= 0.00010047 Iteration 2 RMS(Cart)= 0.00013975 RMS(Int)= 0.00003846 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R2 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R3 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R4 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R5 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R6 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R7 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R8 2.92659 0.00203 -0.00093 0.00669 0.00576 2.93235 R9 2.05344 -0.00065 0.00034 -0.00230 -0.00196 2.05148 R10 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R11 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R12 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R13 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R14 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R15 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 A1 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A2 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A3 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A4 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A5 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A6 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 A7 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A8 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A9 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A10 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A11 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A12 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A13 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A14 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A15 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A16 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A17 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A18 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A19 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A20 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A21 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A22 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A23 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A24 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 D1 -0.00403 0.00030 -0.00060 0.00120 0.00061 -0.00342 D2 -3.12748 -0.00057 -0.00434 -0.01681 -0.02113 3.13457 D3 3.13776 0.00084 0.00047 0.03005 0.03051 -3.11491 D4 0.01431 -0.00003 -0.00326 0.01205 0.00877 0.02308 D5 3.01000 0.00039 0.01798 0.00427 0.02226 3.03225 D6 0.94801 0.00027 0.01972 -0.00253 0.01720 0.96521 D7 -1.14883 0.00031 0.01887 -0.00048 0.01840 -1.13043 D8 -0.13179 -0.00012 0.01695 -0.02347 -0.00653 -0.13832 D9 -2.19377 -0.00025 0.01869 -0.03027 -0.01159 -2.20536 D10 1.99257 -0.00020 0.01783 -0.02822 -0.01039 1.98218 D11 -1.02983 0.00001 -0.00019 0.00066 0.00047 -1.02936 D12 1.01051 0.00018 -0.00095 0.00518 0.00424 1.01475 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 1.10125 -0.00018 0.00076 -0.00452 -0.00376 1.09749 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -1.01051 -0.00018 0.00095 -0.00518 -0.00423 -1.01475 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 -1.10125 0.00018 -0.00076 0.00452 0.00376 -1.09749 D19 1.02983 -0.00001 0.00019 -0.00066 -0.00047 1.02936 D20 1.14883 -0.00031 -0.01887 0.00047 -0.01840 1.13043 D21 -1.99257 0.00020 -0.01783 0.02822 0.01039 -1.98218 D22 -0.94801 -0.00027 -0.01972 0.00253 -0.01720 -0.96521 D23 2.19377 0.00025 -0.01869 0.03027 0.01159 2.20536 D24 -3.00999 -0.00039 -0.01798 -0.00427 -0.02226 -3.03225 D25 0.13179 0.00012 -0.01695 0.02347 0.00653 0.13832 D26 -0.01431 0.00003 0.00326 -0.01205 -0.00877 -0.02308 D27 -3.13776 -0.00084 -0.00047 -0.03005 -0.03051 3.11491 D28 3.12748 0.00057 0.00434 0.01681 0.02114 -3.13457 D29 0.00403 -0.00030 0.00060 -0.00120 -0.00061 0.00342 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.024637 0.001800 NO RMS Displacement 0.008839 0.001200 NO Predicted change in Energy=-9.021044D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.741078 2.175449 -0.393632 2 1 0 -3.674794 2.252133 -0.925026 3 6 0 -2.248280 3.234235 0.213389 4 1 0 -2.749750 4.183045 0.193882 5 1 0 -1.323011 3.195998 0.758886 6 6 0 -2.110537 0.804364 -0.381952 7 1 0 -1.128908 0.850603 0.077645 8 1 0 -1.981806 0.447315 -1.399037 9 6 0 -2.991757 -0.216464 0.385669 10 1 0 -3.120489 0.140585 1.402754 11 1 0 -3.973386 -0.262704 -0.073928 12 6 0 -2.361216 -1.587550 0.397349 13 1 0 -1.427501 -1.664233 0.928743 14 6 0 -2.854015 -2.646336 -0.209672 15 1 0 -3.779284 -2.608099 -0.755169 16 1 0 -2.352544 -3.595145 -0.190166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077072 0.000000 3 C 1.316189 2.072548 0.000000 4 H 2.091815 2.415798 1.073356 0.000000 5 H 2.093020 3.042585 1.074779 1.824576 0.000000 6 C 1.509170 2.199514 2.505530 3.486497 2.764349 7 H 2.139255 3.074275 2.636877 3.707534 2.450029 8 H 2.138641 2.519576 3.230767 4.133136 3.556108 9 C 2.528122 2.877226 3.534086 4.410332 3.816924 10 H 2.740735 3.191309 3.427246 4.235599 3.602922 11 H 2.750524 2.671690 3.909875 4.618840 4.436292 12 C 3.863950 4.268176 4.826614 5.787238 4.908249 13 H 4.268175 4.881056 5.018008 6.039787 4.864321 14 C 4.826614 5.018008 5.926805 6.842088 6.116776 15 H 4.908249 4.864321 6.116776 6.933994 6.481757 16 H 5.787237 6.039787 6.842088 7.797789 6.933993 6 7 8 9 10 6 C 0.000000 7 H 1.084879 0.000000 8 H 1.085596 1.752331 0.000000 9 C 1.551734 2.168805 2.155407 0.000000 10 H 2.155407 2.495282 3.039855 1.085596 0.000000 11 H 2.168805 3.058346 2.495282 1.084879 1.752332 12 C 2.528122 2.750524 2.740735 1.509170 2.138641 13 H 2.877226 2.671690 3.191308 2.199514 2.519576 14 C 3.534086 3.909875 3.427246 2.505530 3.230767 15 H 3.816923 4.436292 3.602922 2.764349 3.556108 16 H 4.410332 4.618840 4.235599 3.486497 4.133136 11 12 13 14 15 11 H 0.000000 12 C 2.139255 0.000000 13 H 3.074275 1.077072 0.000000 14 C 2.636877 1.316189 2.072548 0.000000 15 H 2.450029 2.093020 3.042585 1.074779 0.000000 16 H 3.707534 2.091815 2.415798 1.073356 1.824576 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 1.869413 -0.458581 0.165906 2 1 0 1.892253 -1.535059 0.138383 3 6 0 2.951443 0.223958 -0.143457 4 1 0 3.867097 -0.261665 -0.422458 5 1 0 2.966315 1.298592 -0.133900 6 6 0 0.540491 0.154144 0.534863 7 1 0 0.643983 1.228587 0.643607 8 1 0 0.201469 -0.242372 1.486891 9 6 0 -0.540491 -0.154144 -0.534863 10 1 0 -0.201469 0.242371 -1.486891 11 1 0 -0.643983 -1.228587 -0.643607 12 6 0 -1.869413 0.458581 -0.165907 13 1 0 -1.892253 1.535059 -0.138383 14 6 0 -2.951443 -0.223958 0.143457 15 1 0 -2.966315 -1.298592 0.133900 16 1 0 -3.867097 0.261665 0.422459 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7947184 1.3670196 1.3503300 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 213.1578621772 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= 9.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 0.000040 -0.000133 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722348. 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) = -231.692520657 A.U. after 9 cycles NFock= 9 Conv=0.83D-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 -0.000401549 -0.000264928 0.000835056 2 1 0.000243711 0.000022986 -0.000201016 3 6 -0.000118391 -0.000092059 0.000316905 4 1 0.000140026 0.000099402 -0.000261292 5 1 0.000027407 -0.000014686 -0.000229376 6 6 0.000640652 0.000325584 -0.000844327 7 1 -0.000106531 0.000137761 0.000022373 8 1 0.000062900 -0.000040670 0.000035407 9 6 -0.000640664 -0.000325601 0.000844365 10 1 -0.000062904 0.000040681 -0.000035407 11 1 0.000106531 -0.000137761 -0.000022371 12 6 0.000401586 0.000264947 -0.000835132 13 1 -0.000243727 -0.000022993 0.000201046 14 6 0.000118413 0.000092066 -0.000316943 15 1 -0.000027418 0.000014681 0.000229395 16 1 -0.000140040 -0.000099409 0.000261317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000844365 RMS 0.000327270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000552726 RMS 0.000150747 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.25D-05 DEPred=-9.02D-05 R= 6.93D-01 TightC=F SS= 1.41D+00 RLast= 7.81D-02 DXNew= 2.5918D+00 2.3427D-01 Trust test= 6.93D-01 RLast= 7.81D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00237 0.00237 0.01261 0.01676 Eigenvalues --- 0.02673 0.02681 0.02681 0.03882 0.04087 Eigenvalues --- 0.04161 0.05143 0.05370 0.08963 0.09115 Eigenvalues --- 0.12424 0.12623 0.14447 0.15996 0.16000 Eigenvalues --- 0.16000 0.16016 0.16044 0.20361 0.21954 Eigenvalues --- 0.22001 0.23399 0.27731 0.28519 0.28904 Eigenvalues --- 0.36559 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37245 0.37530 Eigenvalues --- 0.53930 0.60245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.94945584D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75796 0.28974 -0.14796 0.10025 Iteration 1 RMS(Cart)= 0.01253630 RMS(Int)= 0.00005914 Iteration 2 RMS(Cart)= 0.00008711 RMS(Int)= 0.00001257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R2 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R3 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R4 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R5 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R6 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R7 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R8 2.93235 0.00055 -0.00107 0.00290 0.00183 2.93418 R9 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R10 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R11 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R12 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R13 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R14 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R15 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 A1 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A2 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A3 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A4 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A5 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A6 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 A7 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A8 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A9 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A10 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A11 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A12 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A13 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A14 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A15 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A16 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A17 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A18 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A19 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A20 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A21 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A22 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A23 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A24 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 D1 -0.00342 -0.00013 0.00005 0.00059 0.00065 -0.00277 D2 3.13457 0.00032 0.00762 -0.00052 0.00710 -3.14151 D3 -3.11491 -0.00041 -0.01027 -0.00090 -0.01117 -3.12608 D4 0.02308 0.00003 -0.00270 -0.00201 -0.00471 0.01837 D5 3.03225 -0.00009 0.01540 -0.00068 0.01471 3.04697 D6 0.96521 -0.00012 0.01549 -0.00034 0.01515 0.98036 D7 -1.13043 -0.00012 0.01513 -0.00144 0.01370 -1.11674 D8 -0.13832 0.00018 0.02533 0.00076 0.02609 -0.11223 D9 -2.20536 0.00015 0.02542 0.00111 0.02653 -2.17883 D10 1.98218 0.00015 0.02507 0.00000 0.02507 2.00725 D11 -1.02936 0.00007 0.00030 0.00076 0.00106 -1.02830 D12 1.01475 0.00014 0.00067 0.00148 0.00215 1.01690 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09749 -0.00007 -0.00037 -0.00072 -0.00109 1.09640 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -1.01475 -0.00014 -0.00067 -0.00148 -0.00215 -1.01690 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 -1.09749 0.00007 0.00037 0.00072 0.00109 -1.09640 D19 1.02936 -0.00007 -0.00030 -0.00076 -0.00106 1.02830 D20 1.13043 0.00012 -0.01513 0.00144 -0.01370 1.11674 D21 -1.98218 -0.00015 -0.02507 0.00000 -0.02507 -2.00725 D22 -0.96521 0.00012 -0.01549 0.00034 -0.01515 -0.98036 D23 2.20536 -0.00015 -0.02542 -0.00111 -0.02653 2.17883 D24 -3.03225 0.00009 -0.01540 0.00068 -0.01471 -3.04697 D25 0.13832 -0.00018 -0.02533 -0.00076 -0.02609 0.11223 D26 -0.02308 -0.00003 0.00270 0.00201 0.00471 -0.01837 D27 3.11491 0.00041 0.01027 0.00090 0.01117 3.12608 D28 -3.13457 -0.00032 -0.00762 0.00052 -0.00711 3.14151 D29 0.00342 0.00013 -0.00005 -0.00059 -0.00065 0.00277 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.029678 0.001800 NO RMS Displacement 0.012525 0.001200 NO Predicted change in Energy=-1.468008D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.744438 2.177559 -0.383736 2 1 0 -3.680631 2.251499 -0.910760 3 6 0 -2.245960 3.240424 0.211548 4 1 0 -2.745557 4.190138 0.187148 5 1 0 -1.314715 3.205598 0.746751 6 6 0 -2.109070 0.808625 -0.375497 7 1 0 -1.132089 0.857208 0.093350 8 1 0 -1.969491 0.458696 -1.393569 9 6 0 -2.993225 -0.220726 0.379214 10 1 0 -3.132803 0.129204 1.397286 11 1 0 -3.970206 -0.269308 -0.089633 12 6 0 -2.357857 -1.589659 0.387453 13 1 0 -1.421663 -1.663600 0.914477 14 6 0 -2.856334 -2.652524 -0.207832 15 1 0 -3.787580 -2.617698 -0.743035 16 1 0 -2.356737 -3.602239 -0.183431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076884 0.000000 3 C 1.316254 2.072638 0.000000 4 H 2.091981 2.416213 1.073382 0.000000 5 H 2.092600 3.042237 1.074650 1.824770 0.000000 6 C 1.509219 2.199590 2.505396 3.486591 2.763317 7 H 2.137898 3.073655 2.633325 3.704120 2.444427 8 H 2.138877 2.524926 3.223484 4.126089 3.543328 9 C 2.528983 2.872013 3.544866 4.421985 3.833037 10 H 2.742011 3.182975 3.445599 4.255065 3.632195 11 H 2.752483 2.666941 3.921983 4.632821 4.452656 12 C 3.864727 4.264926 4.834581 5.796248 4.920542 13 H 4.264926 4.874672 5.022253 6.045490 4.873260 14 C 4.834580 5.022253 5.939299 6.854948 6.132326 15 H 4.920542 4.873260 6.132326 6.949654 6.499639 16 H 5.796248 6.045490 6.854948 7.810867 6.949654 6 7 8 9 10 6 C 0.000000 7 H 1.084744 0.000000 8 H 1.085543 1.752422 0.000000 9 C 1.552702 2.169674 2.156944 0.000000 10 H 2.156944 2.496617 3.041502 1.085543 0.000000 11 H 2.169674 3.058991 2.496617 1.084744 1.752422 12 C 2.528983 2.752483 2.742011 1.509219 2.138877 13 H 2.872013 2.666941 3.182975 2.199590 2.524926 14 C 3.544866 3.921983 3.445599 2.505396 3.223484 15 H 3.833037 4.452656 3.632195 2.763317 3.543328 16 H 4.421985 4.632821 4.255065 3.486591 4.126089 11 12 13 14 15 11 H 0.000000 12 C 2.137898 0.000000 13 H 3.073655 1.076884 0.000000 14 C 2.633325 1.316254 2.072638 0.000000 15 H 2.444427 2.092600 3.042237 1.074650 0.000000 16 H 3.704120 2.091981 2.416213 1.073382 1.824770 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 1.870761 -0.452826 0.170966 2 1 0 1.889698 -1.529540 0.173657 3 6 0 2.958021 0.217310 -0.147325 4 1 0 3.874369 -0.278775 -0.404923 5 1 0 2.977738 1.291691 -0.161055 6 6 0 0.544782 0.175225 0.524623 7 1 0 0.651189 1.252883 0.587872 8 1 0 0.212950 -0.181113 1.494836 9 6 0 -0.544782 -0.175225 -0.524623 10 1 0 -0.212950 0.181113 -1.494836 11 1 0 -0.651189 -1.252883 -0.587872 12 6 0 -1.870761 0.452826 -0.170966 13 1 0 -1.889698 1.529540 -0.173657 14 6 0 -2.958021 -0.217310 0.147325 15 1 0 -2.977738 -1.291691 0.161055 16 1 0 -3.874369 0.278775 0.404923 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9364498 1.3627371 1.3452940 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 213.0628344681 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= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.015911 -0.000239 0.000295 Ang= 1.82 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722208. 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. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574888 trying DSYEV. SCF Done: E(RHF) = -231.692534466 A.U. after 9 cycles NFock= 9 Conv=0.85D-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 0.000175607 -0.000008365 0.000102149 2 1 -0.000018213 -0.000025048 -0.000032812 3 6 -0.000104174 -0.000119149 -0.000026073 4 1 0.000018722 0.000004286 -0.000013481 5 1 -0.000002060 0.000013395 -0.000004567 6 6 -0.000036714 0.000245646 0.000014185 7 1 0.000013522 -0.000034318 0.000020817 8 1 -0.000065766 -0.000062150 -0.000010837 9 6 0.000036715 -0.000245646 -0.000014186 10 1 0.000065766 0.000062150 0.000010836 11 1 -0.000013522 0.000034318 -0.000020817 12 6 -0.000175609 0.000008363 -0.000102146 13 1 0.000018212 0.000025048 0.000032813 14 6 0.000104180 0.000119153 0.000026063 15 1 0.000002058 -0.000013396 0.000004572 16 1 -0.000018723 -0.000004286 0.000013484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245646 RMS 0.000076880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151904 RMS 0.000044177 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.38D-05 DEPred=-1.47D-05 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 7.56D-02 DXNew= 2.5918D+00 2.2685D-01 Trust test= 9.41D-01 RLast= 7.56D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00237 0.00237 0.01260 0.01705 Eigenvalues --- 0.02681 0.02681 0.02688 0.03886 0.04088 Eigenvalues --- 0.04479 0.05135 0.05368 0.08965 0.09126 Eigenvalues --- 0.12623 0.12666 0.15258 0.15958 0.15998 Eigenvalues --- 0.16000 0.16000 0.16111 0.20766 0.21955 Eigenvalues --- 0.22000 0.23490 0.27421 0.28519 0.28974 Eigenvalues --- 0.36659 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37245 0.37564 Eigenvalues --- 0.53930 0.60267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.18216878D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83867 0.11383 0.06681 -0.02055 0.00124 Iteration 1 RMS(Cart)= 0.00325349 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R2 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R3 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R4 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R5 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R6 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R7 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R8 2.93418 -0.00003 -0.00044 0.00053 0.00009 2.93427 R9 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R10 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R11 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R12 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R13 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R14 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R15 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 A1 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A2 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A3 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A4 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A5 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A6 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 A7 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A8 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A9 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A10 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A11 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A12 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A13 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A14 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A15 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A16 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A17 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A18 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A19 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A20 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A21 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A22 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A23 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A24 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 D1 -0.00277 -0.00002 -0.00005 -0.00049 -0.00054 -0.00331 D2 -3.14151 0.00000 0.00047 -0.00037 0.00010 -3.14141 D3 -3.12608 -0.00002 0.00028 -0.00022 0.00006 -3.12603 D4 0.01837 0.00001 0.00080 -0.00010 0.00069 0.01906 D5 3.04697 0.00001 -0.00587 0.00047 -0.00540 3.04157 D6 0.98036 -0.00005 -0.00594 -0.00025 -0.00620 0.97417 D7 -1.11674 0.00000 -0.00565 0.00031 -0.00533 -1.12207 D8 -0.11223 0.00001 -0.00618 0.00021 -0.00597 -0.11820 D9 -2.17883 -0.00005 -0.00626 -0.00051 -0.00677 -2.18560 D10 2.00725 0.00000 -0.00596 0.00006 -0.00590 2.00135 D11 -1.02830 -0.00001 -0.00017 -0.00019 -0.00035 -1.02865 D12 1.01690 -0.00002 -0.00041 -0.00001 -0.00042 1.01648 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09640 0.00001 0.00024 -0.00018 0.00007 1.09646 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01690 0.00002 0.00041 0.00001 0.00042 -1.01648 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.09640 -0.00001 -0.00024 0.00018 -0.00007 -1.09646 D19 1.02830 0.00001 0.00017 0.00019 0.00035 1.02865 D20 1.11674 0.00000 0.00565 -0.00031 0.00533 1.12207 D21 -2.00725 0.00000 0.00596 -0.00006 0.00590 -2.00135 D22 -0.98036 0.00005 0.00594 0.00025 0.00620 -0.97417 D23 2.17883 0.00005 0.00626 0.00051 0.00677 2.18560 D24 -3.04697 -0.00001 0.00587 -0.00047 0.00540 -3.04157 D25 0.11223 -0.00001 0.00618 -0.00021 0.00597 0.11820 D26 -0.01837 -0.00001 -0.00080 0.00010 -0.00069 -0.01906 D27 3.12608 0.00002 -0.00028 0.00022 -0.00006 3.12603 D28 3.14151 0.00000 -0.00047 0.00037 -0.00010 3.14141 D29 0.00277 0.00002 0.00005 0.00049 0.00054 0.00331 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.007888 0.001800 NO RMS Displacement 0.003254 0.001200 NO Predicted change in Energy=-8.078495D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.743883 2.176871 -0.385412 2 1 0 -3.678745 2.251609 -0.914761 3 6 0 -2.246905 3.238742 0.212622 4 1 0 -2.746080 4.188668 0.187922 5 1 0 -1.317007 3.203162 0.750104 6 6 0 -2.109508 0.807814 -0.377163 7 1 0 -1.131268 0.855755 0.089175 8 1 0 -1.973298 0.456123 -1.395102 9 6 0 -2.992786 -0.219915 0.380880 10 1 0 -3.128997 0.131777 1.398818 11 1 0 -3.971027 -0.267856 -0.085459 12 6 0 -2.358412 -1.588971 0.389129 13 1 0 -1.423549 -1.663709 0.918478 14 6 0 -2.855390 -2.650842 -0.208905 15 1 0 -3.785288 -2.615262 -0.746388 16 1 0 -2.356214 -3.600768 -0.184205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076924 0.000000 3 C 1.316131 2.072580 0.000000 4 H 2.091899 2.416189 1.073380 0.000000 5 H 2.092521 3.042209 1.074646 1.824698 0.000000 6 C 1.508912 2.199104 2.505221 3.486361 2.763418 7 H 2.138014 3.073424 2.634105 3.704818 2.445740 8 H 2.138749 2.522508 3.225306 4.127353 3.546667 9 C 2.528584 2.873614 3.542168 4.419694 3.829101 10 H 2.741204 3.185681 3.440695 4.251030 3.624575 11 H 2.751825 2.668497 3.918887 4.629885 4.448589 12 C 3.863944 4.265380 4.832225 5.794125 4.917252 13 H 4.265380 4.876104 5.020973 6.044263 4.870948 14 C 4.832225 5.020973 5.935919 6.851884 6.128269 15 H 4.917252 4.870948 6.128269 6.945959 6.495071 16 H 5.794125 6.044263 6.851884 7.808059 6.945959 6 7 8 9 10 6 C 0.000000 7 H 1.084769 0.000000 8 H 1.085559 1.752655 0.000000 9 C 1.552751 2.169656 2.156500 0.000000 10 H 2.156500 2.496043 3.040860 1.085559 0.000000 11 H 2.169656 3.058959 2.496043 1.084769 1.752655 12 C 2.528584 2.751825 2.741204 1.508912 2.138749 13 H 2.873614 2.668497 3.185681 2.199104 2.522508 14 C 3.542168 3.918887 3.440695 2.505221 3.225306 15 H 3.829101 4.448589 3.624575 2.763418 3.546667 16 H 4.419694 4.629885 4.251030 3.486361 4.127353 11 12 13 14 15 11 H 0.000000 12 C 2.138014 0.000000 13 H 3.073424 1.076924 0.000000 14 C 2.634105 1.316131 2.072580 0.000000 15 H 2.445740 2.092521 3.042209 1.074646 0.000000 16 H 3.704818 2.091899 2.416189 1.073380 1.824698 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 1.870200 -0.454176 0.169087 2 1 0 1.890260 -1.530906 0.165356 3 6 0 2.956243 0.218949 -0.146530 4 1 0 3.872959 -0.274552 -0.407748 5 1 0 2.974881 1.293409 -0.153823 6 6 0 0.543872 0.169748 0.527397 7 1 0 0.649511 1.246742 0.602559 8 1 0 0.210047 -0.197587 1.492832 9 6 0 -0.543872 -0.169748 -0.527397 10 1 0 -0.210047 0.197587 -1.492832 11 1 0 -0.649511 -1.246742 -0.602559 12 6 0 -1.870200 0.454176 -0.169087 13 1 0 -1.890260 1.530906 -0.165356 14 6 0 -2.956243 -0.218949 0.146530 15 1 0 -2.974881 -1.293409 0.153823 16 1 0 -3.872959 0.274552 0.407748 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053290 1.3639168 1.3466842 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 213.0977080812 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= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004163 0.000056 -0.000067 Ang= -0.48 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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) = -231.692535279 A.U. after 9 cycles NFock= 9 Conv=0.33D-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 -0.000001690 -0.000027545 0.000003190 2 1 -0.000003610 0.000002840 -0.000009218 3 6 0.000000921 0.000026791 -0.000002916 4 1 -0.000001066 -0.000003274 0.000006725 5 1 0.000005687 0.000002430 0.000002140 6 6 0.000024496 0.000065417 -0.000039869 7 1 -0.000006064 -0.000018882 0.000001439 8 1 0.000002134 -0.000002765 0.000001337 9 6 -0.000024496 -0.000065417 0.000039870 10 1 -0.000002134 0.000002765 -0.000001336 11 1 0.000006064 0.000018882 -0.000001439 12 6 0.000001690 0.000027545 -0.000003192 13 1 0.000003610 -0.000002840 0.000009218 14 6 -0.000000925 -0.000026793 0.000002921 15 1 -0.000005686 -0.000002429 -0.000002142 16 1 0.000001067 0.000003275 -0.000006727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065417 RMS 0.000018911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059774 RMS 0.000010275 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -8.12D-07 DEPred=-8.08D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.07D-02 DXMaxT set to 1.54D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00237 0.00237 0.01260 0.01707 Eigenvalues --- 0.02681 0.02681 0.02716 0.03905 0.04090 Eigenvalues --- 0.04490 0.05156 0.05370 0.08706 0.08961 Eigenvalues --- 0.12621 0.12755 0.15307 0.15970 0.15998 Eigenvalues --- 0.16000 0.16000 0.16138 0.20624 0.21955 Eigenvalues --- 0.22000 0.23418 0.26826 0.28519 0.30074 Eigenvalues --- 0.36641 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37263 0.37555 Eigenvalues --- 0.53930 0.61288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.52203496D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99729 0.00088 0.00207 0.00117 -0.00141 Iteration 1 RMS(Cart)= 0.00017136 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R2 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R3 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R4 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R5 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R6 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R7 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R8 2.93427 0.00006 0.00001 0.00023 0.00024 2.93451 R9 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R10 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R11 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R12 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R13 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R14 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R15 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A1 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A2 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A3 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A4 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A5 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A6 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 A7 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A8 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A9 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A10 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A11 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A12 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A13 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A14 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A15 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A16 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A17 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A18 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A19 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A20 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A21 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A22 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A23 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A24 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 D1 -0.00331 0.00001 0.00001 0.00028 0.00028 -0.00303 D2 -3.14141 0.00000 0.00003 0.00013 0.00015 -3.14126 D3 -3.12603 0.00001 0.00002 0.00013 0.00015 -3.12588 D4 0.01906 0.00000 0.00004 -0.00002 0.00002 0.01908 D5 3.04157 0.00000 -0.00021 -0.00008 -0.00029 3.04128 D6 0.97417 0.00000 -0.00023 -0.00017 -0.00040 0.97377 D7 -1.12207 0.00000 -0.00022 -0.00016 -0.00038 -1.12245 D8 -0.11820 0.00001 -0.00023 0.00006 -0.00017 -0.11836 D9 -2.18560 0.00000 -0.00025 -0.00002 -0.00027 -2.18587 D10 2.00135 0.00000 -0.00024 -0.00001 -0.00025 2.00110 D11 -1.02865 0.00000 0.00000 0.00003 0.00003 -1.02863 D12 1.01648 -0.00001 0.00001 -0.00009 -0.00008 1.01639 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09646 0.00001 -0.00001 0.00012 0.00011 1.09657 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01648 0.00001 -0.00001 0.00009 0.00008 -1.01639 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.09646 -0.00001 0.00001 -0.00012 -0.00011 -1.09657 D19 1.02865 0.00000 0.00000 -0.00003 -0.00003 1.02863 D20 1.12207 0.00000 0.00022 0.00016 0.00038 1.12245 D21 -2.00135 0.00000 0.00024 0.00001 0.00025 -2.00110 D22 -0.97417 0.00000 0.00023 0.00017 0.00040 -0.97377 D23 2.18560 0.00000 0.00025 0.00002 0.00027 2.18587 D24 -3.04157 0.00000 0.00021 0.00008 0.00029 -3.04128 D25 0.11820 -0.00001 0.00023 -0.00006 0.00017 0.11836 D26 -0.01906 0.00000 -0.00004 0.00002 -0.00002 -0.01908 D27 3.12603 -0.00001 -0.00002 -0.00013 -0.00015 3.12588 D28 3.14141 0.00000 -0.00003 -0.00013 -0.00015 3.14126 D29 0.00331 -0.00001 -0.00001 -0.00028 -0.00028 0.00303 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000486 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-2.036965D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0769 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3161 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5089 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0734 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0746 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0848 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0856 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5528 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0856 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0848 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.6797 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.5065 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.8058 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.8675 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.8227 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.3095 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.9612 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.9726 -DE/DX = 0.0 ! ! A9 A(1,6,9) 111.3488 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.715 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4122 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3445 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3445 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.4122 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3488 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.715 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9726 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9612 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5065 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8058 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6797 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8227 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8675 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.1899 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.9897 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -179.1081 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 1.0921 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 174.2692 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 55.8156 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -64.2899 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -6.7722 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -125.2257 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) 114.6688 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) -58.9374 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) 58.2398 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 62.8228 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 180.0 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.2398 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 180.0 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -62.8228 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.9374 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 64.2899 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -114.6688 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -55.8156 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 125.2257 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -174.2692 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 6.7722 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.0921 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.1081 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9897 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1899 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.743883 2.176871 -0.385412 2 1 0 -3.678745 2.251609 -0.914761 3 6 0 -2.246905 3.238742 0.212622 4 1 0 -2.746080 4.188668 0.187922 5 1 0 -1.317007 3.203162 0.750104 6 6 0 -2.109508 0.807814 -0.377163 7 1 0 -1.131268 0.855755 0.089175 8 1 0 -1.973298 0.456123 -1.395102 9 6 0 -2.992786 -0.219915 0.380880 10 1 0 -3.128997 0.131777 1.398818 11 1 0 -3.971027 -0.267856 -0.085459 12 6 0 -2.358412 -1.588971 0.389129 13 1 0 -1.423549 -1.663709 0.918478 14 6 0 -2.855390 -2.650842 -0.208905 15 1 0 -3.785288 -2.615262 -0.746388 16 1 0 -2.356214 -3.600768 -0.184205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076924 0.000000 3 C 1.316131 2.072580 0.000000 4 H 2.091899 2.416189 1.073380 0.000000 5 H 2.092521 3.042209 1.074646 1.824698 0.000000 6 C 1.508912 2.199104 2.505221 3.486361 2.763418 7 H 2.138014 3.073424 2.634105 3.704818 2.445740 8 H 2.138749 2.522508 3.225306 4.127353 3.546667 9 C 2.528584 2.873614 3.542168 4.419694 3.829101 10 H 2.741204 3.185681 3.440695 4.251030 3.624575 11 H 2.751825 2.668497 3.918887 4.629885 4.448589 12 C 3.863944 4.265380 4.832225 5.794125 4.917252 13 H 4.265380 4.876104 5.020973 6.044263 4.870948 14 C 4.832225 5.020973 5.935919 6.851884 6.128269 15 H 4.917252 4.870948 6.128269 6.945959 6.495071 16 H 5.794125 6.044263 6.851884 7.808059 6.945959 6 7 8 9 10 6 C 0.000000 7 H 1.084769 0.000000 8 H 1.085559 1.752655 0.000000 9 C 1.552751 2.169656 2.156500 0.000000 10 H 2.156500 2.496043 3.040860 1.085559 0.000000 11 H 2.169656 3.058959 2.496043 1.084769 1.752655 12 C 2.528584 2.751825 2.741204 1.508912 2.138749 13 H 2.873614 2.668497 3.185681 2.199104 2.522508 14 C 3.542168 3.918887 3.440695 2.505221 3.225306 15 H 3.829101 4.448589 3.624575 2.763418 3.546667 16 H 4.419694 4.629885 4.251030 3.486361 4.127353 11 12 13 14 15 11 H 0.000000 12 C 2.138014 0.000000 13 H 3.073424 1.076924 0.000000 14 C 2.634105 1.316131 2.072580 0.000000 15 H 2.445740 2.092521 3.042209 1.074646 0.000000 16 H 3.704818 2.091899 2.416189 1.073380 1.824698 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 1.870200 -0.454176 0.169087 2 1 0 1.890260 -1.530906 0.165356 3 6 0 2.956243 0.218949 -0.146530 4 1 0 3.872959 -0.274552 -0.407748 5 1 0 2.974881 1.293409 -0.153823 6 6 0 0.543872 0.169748 0.527397 7 1 0 0.649511 1.246742 0.602559 8 1 0 0.210047 -0.197587 1.492832 9 6 0 -0.543872 -0.169748 -0.527397 10 1 0 -0.210047 0.197587 -1.492832 11 1 0 -0.649511 -1.246742 -0.602559 12 6 0 -1.870200 0.454176 -0.169087 13 1 0 -1.890260 1.530906 -0.165356 14 6 0 -2.956243 -0.218949 0.146530 15 1 0 -2.974881 -1.293409 0.153823 16 1 0 -3.872959 0.274552 0.407748 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053290 1.3639168 1.3466842 ********************************************************************** 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 -- -11.17276 -11.17254 -11.16817 -11.16796 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09911 -1.05403 -0.97644 -0.86629 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52799 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35298 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33427 0.34211 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43789 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85537 0.90360 0.92874 Alpha virt. eigenvalues -- 0.94064 0.98691 0.99996 1.01564 1.01846 Alpha virt. eigenvalues -- 1.09459 1.10512 1.11894 1.12370 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21504 1.27300 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39600 1.42240 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62115 1.66277 1.72142 Alpha virt. eigenvalues -- 1.76263 1.81102 1.98571 2.16367 2.22784 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268853 0.398238 0.544571 -0.051141 -0.054808 0.273842 2 H 0.398238 0.459301 -0.040980 -0.002115 0.002310 -0.040147 3 C 0.544571 -0.040980 5.195556 0.396010 0.399805 -0.080102 4 H -0.051141 -0.002115 0.396010 0.466151 -0.021668 0.002628 5 H -0.054808 0.002310 0.399805 -0.021668 0.469531 -0.001951 6 C 0.273842 -0.040147 -0.080102 0.002628 -0.001951 5.462989 7 H -0.049643 0.002211 0.001785 0.000055 0.002263 0.391661 8 H -0.045509 -0.000553 0.000950 -0.000059 0.000058 0.382656 9 C -0.082180 -0.000137 0.000763 -0.000070 0.000056 0.234554 10 H 0.000959 0.000209 0.000918 -0.000010 0.000062 -0.049134 11 H -0.000107 0.001403 0.000182 0.000000 0.000003 -0.043498 12 C 0.004460 -0.000032 -0.000055 0.000001 -0.000001 -0.082180 13 H -0.000032 0.000000 0.000002 0.000000 0.000000 -0.000137 14 C -0.000055 0.000002 0.000000 0.000000 0.000000 0.000763 15 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000056 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000070 7 8 9 10 11 12 1 C -0.049643 -0.045509 -0.082180 0.000959 -0.000107 0.004460 2 H 0.002211 -0.000553 -0.000137 0.000209 0.001403 -0.000032 3 C 0.001785 0.000950 0.000763 0.000918 0.000182 -0.000055 4 H 0.000055 -0.000059 -0.000070 -0.000010 0.000000 0.000001 5 H 0.002263 0.000058 0.000056 0.000062 0.000003 -0.000001 6 C 0.391661 0.382656 0.234554 -0.049134 -0.043498 -0.082180 7 H 0.499274 -0.022574 -0.043498 -0.001045 0.002813 -0.000107 8 H -0.022574 0.500985 -0.049134 0.003368 -0.001045 0.000959 9 C -0.043498 -0.049134 5.462989 0.382656 0.391661 0.273842 10 H -0.001045 0.003368 0.382656 0.500985 -0.022574 -0.045509 11 H 0.002813 -0.001045 0.391661 -0.022574 0.499274 -0.049643 12 C -0.000107 0.000959 0.273842 -0.045509 -0.049643 5.268853 13 H 0.001403 0.000209 -0.040147 -0.000553 0.002211 0.398238 14 C 0.000182 0.000918 -0.080102 0.000950 0.001785 0.544571 15 H 0.000003 0.000062 -0.001951 0.000058 0.002263 -0.054808 16 H 0.000000 -0.000010 0.002628 -0.000059 0.000055 -0.051141 13 14 15 16 1 C -0.000032 -0.000055 -0.000001 0.000001 2 H 0.000000 0.000002 0.000000 0.000000 3 C 0.000002 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.000137 0.000763 0.000056 -0.000070 7 H 0.001403 0.000182 0.000003 0.000000 8 H 0.000209 0.000918 0.000062 -0.000010 9 C -0.040147 -0.080102 -0.001951 0.002628 10 H -0.000553 0.000950 0.000058 -0.000059 11 H 0.002211 0.001785 0.002263 0.000055 12 C 0.398238 0.544571 -0.054808 -0.051141 13 H 0.459301 -0.040980 0.002310 -0.002115 14 C -0.040980 5.195556 0.399805 0.396010 15 H 0.002310 0.399805 0.469531 -0.021668 16 H -0.002115 0.396010 -0.021668 0.466151 Mulliken charges: 1 1 C -0.207448 2 H 0.220290 3 C -0.419405 4 H 0.210218 5 H 0.204339 6 C -0.451931 7 H 0.215216 8 H 0.228721 9 C -0.451931 10 H 0.228721 11 H 0.215216 12 C -0.207448 13 H 0.220290 14 C -0.419405 15 H 0.204339 16 H 0.210218 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012842 3 C -0.004848 6 C -0.007994 9 C -0.007994 12 C 0.012842 14 C -0.004848 Electronic spatial extent (au): = 910.2375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8996 YY= -36.1946 ZZ= -42.0928 XY= 0.0380 XZ= -1.6270 YZ= -0.2382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1627 YY= 2.8677 ZZ= -3.0305 XY= 0.0380 XZ= -1.6270 YZ= -0.2382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0950 YYYY= -93.2289 ZZZZ= -87.8182 XXXY= -3.9001 XXXZ= -36.2173 YYYX= 1.7141 YYYZ= -0.1251 ZZZX= -1.0228 ZZZY= -1.3287 XXYY= -183.1996 XXZZ= -217.8857 YYZZ= -33.4076 XXYZ= 1.2368 YYXZ= -0.6187 ZZXY= 0.2038 N-N= 2.130977080812D+02 E-N=-9.643706280386D+02 KE= 2.312831655497D+02 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RHF|3-21G|C6H10|AL1913|12-Oct-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-2.7438827398,2.1768706487,-0.3854117432|H,-3.67874 49837,2.2516090195,-0.91476135|C,-2.2469047055,3.2387416461,0.21262155 18|H,-2.7460800491,4.1886676536,0.1879217716|H,-1.3170067327,3.2031615 275,0.7501044071|C,-2.1095084209,0.8078143334,-0.377163384|H,-1.131267 9034,0.8557553605,0.0891753718|H,-1.9732978575,0.456122814,-1.39510159 21|C,-2.9927860297,-0.2199147554,0.380880179|H,-3.1289965991,0.1317767 696,1.3988183841|H,-3.971026546,-0.2678557837,-0.085458579|C,-2.358411 7072,-1.5889710691,0.3891285495|H,-1.4235494582,-1.6637094318,0.918478 1487|C,-2.8553897417,-2.6508420738,-0.2089047318|H,-3.7852877372,-2.61 52619734,-0.7463875495|H,-2.3562144082,-3.6007680858,-0.184204924||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-231.6925353|RMSD=3.305e-009|RMSF=1 .891e-005|Dipole=0.,0.,0.|Quadrupole=0.8343673,0.2120315,-1.0463989,-0 .600931,2.0426554,0.9285235|PG=C01 [X(C6H10)]||@ I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 12 13:35:43 2015.