Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3940. 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\jl8013\Desktop\compY3\react_gauche.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; ------------ react_gauche ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.62115 1.75117 0.58924 H -5.67506 2.79125 0.34385 H -6.25718 1.05011 0.09036 C -4.74731 1.32178 1.53189 H -4.11127 2.02283 2.03077 C -4.66973 -0.17517 1.88508 H -5.62831 -0.6268 1.73662 H -4.37817 -0.28548 2.90867 C -3.63213 -0.86333 0.97876 H -3.92369 -0.75302 -0.04483 H -3.57822 -1.90341 1.22416 C -2.25249 -0.21331 1.19244 C -1.125 -0.94707 1.02832 H -2.18411 0.81767 1.47049 H -0.16641 -0.49543 1.17678 H -1.19337 -1.97804 0.75026 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) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 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) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 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(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -0.0002 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 179.9998 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 179.9998 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -0.0002 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -150.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 90.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 30.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -90.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 180.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 180.0 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) 150.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -30.0 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) 30.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -150.0 estimate D2E/DX2 ! ! D26 D(9,12,13,15) -179.9999 estimate D2E/DX2 ! ! D27 D(9,12,13,16) 0.0002 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0001 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9998 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 -5.621150 1.751166 0.589242 2 1 0 -5.675058 2.791250 0.343846 3 1 0 -6.257184 1.050108 0.090365 4 6 0 -4.747310 1.321775 1.531895 5 1 0 -4.111274 2.022833 2.030770 6 6 0 -4.669727 -0.175168 1.885084 7 1 0 -5.628310 -0.626804 1.736617 8 1 0 -4.378166 -0.285477 2.908668 9 6 0 -3.632128 -0.863328 0.978759 10 1 0 -3.923689 -0.753018 -0.044825 11 1 0 -3.578223 -1.903412 1.224157 12 6 0 -2.252485 -0.213309 1.192440 13 6 0 -1.124997 -0.947068 1.028317 14 1 0 -2.184111 0.817667 1.470491 15 1 0 -0.166414 -0.495432 1.176785 16 1 0 -1.193371 -1.978044 0.750263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 2.425200 3.052261 1.070000 0.000000 6 C 2.509019 3.490808 2.691159 1.540000 2.272510 7 H 2.640315 3.691218 2.432625 2.148263 3.067328 8 H 3.327561 4.210284 3.641062 2.148263 2.483995 9 C 3.308098 4.234692 3.367699 2.514809 3.109057 10 H 3.091012 3.972430 2.952074 2.732978 3.471114 11 H 4.234691 5.216466 4.145551 3.444314 4.043534 12 C 3.946000 4.632655 4.341475 2.948875 3.026256 13 C 5.262000 5.928455 5.586395 4.303765 4.329327 14 H 3.668959 4.165461 4.306820 2.613022 2.341003 15 H 5.928453 6.468479 6.377028 4.940947 4.757402 16 H 5.791214 6.557199 5.936950 4.912254 5.114770 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 2.468846 2.468846 1.070000 1.747303 12 C 2.514809 3.444314 2.732978 1.540000 2.148263 13 C 3.727598 4.569911 3.815302 2.509019 3.003658 14 H 2.708485 3.744306 2.845902 2.272510 2.790944 15 H 4.569910 5.492083 4.558767 3.490808 3.959267 16 H 4.077159 4.739982 4.203143 2.691159 3.096367 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 C 2.640315 1.355200 0.000000 14 H 3.067328 1.070000 2.105120 0.000000 15 H 3.691218 2.105120 1.070000 2.425200 0.000000 16 H 2.432625 2.105120 1.070000 3.052261 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 2.502561 -0.508367 -0.488648 2 1 0 3.085218 -1.404011 -0.545502 3 1 0 2.692447 0.297350 -1.166633 4 6 0 1.524102 -0.394470 0.442057 5 1 0 1.334213 -1.200188 1.120040 6 6 0 0.685514 0.894589 0.523889 7 1 0 1.277207 1.726032 0.202171 8 1 0 0.369817 1.051178 1.534193 9 6 0 -0.550301 0.761621 -0.385331 10 1 0 -0.234604 0.605032 -1.395636 11 1 0 -1.132956 1.657267 -0.328474 12 6 0 -1.401897 -0.435035 0.077701 13 6 0 -2.744703 -0.422027 -0.104699 14 1 0 -0.933375 -1.276749 0.543433 15 1 0 -3.336396 -1.253470 0.217020 16 1 0 -3.213224 0.419685 -0.570433 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6101349 1.7482028 1.6258017 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 216.7394459756 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4722926. 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) = -231.680190216 A.U. after 12 cycles NFock= 12 Conv=0.37D-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 -- -11.17850 -11.17560 -11.16558 -11.16479 -11.16192 Alpha occ. eigenvalues -- -11.15803 -1.09605 -1.03787 -0.97011 -0.85944 Alpha occ. eigenvalues -- -0.77875 -0.74060 -0.65774 -0.63150 -0.60927 Alpha occ. eigenvalues -- -0.57265 -0.55937 -0.52739 -0.51156 -0.47308 Alpha occ. eigenvalues -- -0.46467 -0.35822 -0.34681 Alpha virt. eigenvalues -- 0.16857 0.18744 0.28023 0.28909 0.31072 Alpha virt. eigenvalues -- 0.32574 0.33962 0.34866 0.35992 0.37579 Alpha virt. eigenvalues -- 0.39456 0.41414 0.44718 0.47830 0.51803 Alpha virt. eigenvalues -- 0.56236 0.57881 0.85994 0.91398 0.94246 Alpha virt. eigenvalues -- 0.95727 0.99248 1.01309 1.01707 1.03975 Alpha virt. eigenvalues -- 1.06413 1.09238 1.09984 1.10396 1.13892 Alpha virt. eigenvalues -- 1.19495 1.22834 1.27472 1.31534 1.34009 Alpha virt. eigenvalues -- 1.35792 1.38398 1.40287 1.40803 1.42609 Alpha virt. eigenvalues -- 1.45372 1.46857 1.63186 1.63999 1.70001 Alpha virt. eigenvalues -- 1.75371 1.77281 2.01267 2.05550 2.28951 Alpha virt. eigenvalues -- 2.54033 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.218471 0.394351 0.400054 0.526836 -0.039553 -0.089393 2 H 0.394351 0.461840 -0.018786 -0.050401 -0.001258 0.002471 3 H 0.400054 -0.018786 0.463102 -0.054155 0.001963 -0.001964 4 C 0.526836 -0.050401 -0.054155 5.318704 0.400285 0.278723 5 H -0.039553 -0.001258 0.001963 0.400285 0.445179 -0.030997 6 C -0.089393 0.002471 -0.001964 0.278723 -0.030997 5.451354 7 H -0.000740 0.000048 0.001556 -0.043483 0.001578 0.395220 8 H 0.002753 -0.000053 0.000057 -0.043861 -0.001232 0.384630 9 C 0.000824 -0.000053 0.000247 -0.101005 0.000783 0.245784 10 H 0.002837 -0.000018 0.000367 -0.001561 0.000080 -0.045554 11 H -0.000035 0.000001 -0.000006 0.004409 -0.000033 -0.039919 12 C 0.000237 0.000000 -0.000008 -0.004891 -0.000209 -0.088439 13 C -0.000006 0.000000 0.000000 0.000060 0.000010 0.002680 14 H 0.000294 -0.000004 0.000003 0.002204 0.000616 -0.004283 15 H 0.000000 0.000000 0.000000 0.000003 -0.000001 -0.000077 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000007 7 8 9 10 11 12 1 C -0.000740 0.002753 0.000824 0.002837 -0.000035 0.000237 2 H 0.000048 -0.000053 -0.000053 -0.000018 0.000001 0.000000 3 H 0.001556 0.000057 0.000247 0.000367 -0.000006 -0.000008 4 C -0.043483 -0.043861 -0.101005 -0.001561 0.004409 -0.004891 5 H 0.001578 -0.001232 0.000783 0.000080 -0.000033 -0.000209 6 C 0.395220 0.384630 0.245784 -0.045554 -0.039919 -0.088439 7 H 0.480930 -0.021232 -0.041776 -0.001149 -0.001421 0.003851 8 H -0.021232 0.496100 -0.045425 0.003334 -0.000986 -0.000228 9 C -0.041776 -0.045425 5.451916 0.381784 0.388937 0.272146 10 H -0.001149 0.003334 0.381784 0.491809 -0.021481 -0.046391 11 H -0.001421 -0.000986 0.388937 -0.021481 0.491125 -0.045945 12 C 0.003851 -0.000228 0.272146 -0.046391 -0.045945 5.298282 13 C -0.000051 0.000189 -0.083473 -0.001287 -0.000162 0.540740 14 H 0.000040 0.000703 -0.031361 0.001134 0.001607 0.397504 15 H 0.000000 -0.000003 0.002616 -0.000059 0.000068 -0.051555 16 H 0.000000 0.000008 -0.001397 0.000263 0.001549 -0.054330 13 14 15 16 1 C -0.000006 0.000294 0.000000 0.000000 2 H 0.000000 -0.000004 0.000000 0.000000 3 H 0.000000 0.000003 0.000000 0.000000 4 C 0.000060 0.002204 0.000003 -0.000001 5 H 0.000010 0.000616 -0.000001 0.000000 6 C 0.002680 -0.004283 -0.000077 0.000007 7 H -0.000051 0.000040 0.000000 0.000000 8 H 0.000189 0.000703 -0.000003 0.000008 9 C -0.083473 -0.031361 0.002616 -0.001397 10 H -0.001287 0.001134 -0.000059 0.000263 11 H -0.000162 0.001607 0.000068 0.001549 12 C 0.540740 0.397504 -0.051555 -0.054330 13 C 5.210916 -0.038474 0.394417 0.400266 14 H -0.038474 0.440671 -0.001139 0.001938 15 H 0.394417 -0.001139 0.465784 -0.019003 16 H 0.400266 0.001938 -0.019003 0.464294 Mulliken charges: 1 1 C -0.416932 2 H 0.211863 3 H 0.207569 4 C -0.231866 5 H 0.222789 6 C -0.460243 7 H 0.226626 8 H 0.225246 9 C -0.440545 10 H 0.235892 11 H 0.222291 12 C -0.220767 13 C -0.425823 14 H 0.228546 15 H 0.208947 16 H 0.206405 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002501 4 C -0.009077 6 C -0.008370 9 C 0.017638 12 C 0.007779 13 C -0.010471 Electronic spatial extent (au): = 792.1470 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0875 Y= 0.2097 Z= 0.0635 Tot= 0.2359 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.8576 YY= -37.2050 ZZ= -40.0287 XY= -0.7154 XZ= -1.0051 YZ= -2.2503 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8272 YY= 1.8254 ZZ= -0.9982 XY= -0.7154 XZ= -1.0051 YZ= -2.2503 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.3107 YYY= -0.3992 ZZZ= 0.4200 XYY= 0.8934 XXY= -2.5863 XXZ= -7.0193 XZZ= 2.9402 YZZ= 1.0949 YYZ= 2.0302 XYZ= 1.2625 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -825.3855 YYYY= -160.8699 ZZZZ= -101.0369 XXXY= -6.3077 XXXZ= -13.1038 YYYX= -2.5431 YYYZ= -5.3212 ZZZX= -1.5655 ZZZY= -3.1895 XXYY= -151.4264 XXZZ= -164.0777 YYZZ= -44.9994 XXYZ= -8.4867 YYXZ= -2.6664 ZZXY= -1.0183 N-N= 2.167394459756D+02 E-N=-9.715696708378D+02 KE= 2.311294016574D+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 0.037482358 -0.010203424 0.038826414 2 1 -0.003234445 0.000766600 -0.004828441 3 1 -0.003987214 0.002075250 -0.002861991 4 6 -0.044433438 -0.002461876 -0.033396098 5 1 0.001950624 -0.000452287 0.002376835 6 6 0.007532687 0.021403675 -0.010617774 7 1 -0.009316898 -0.002753266 0.000901005 8 1 0.001449394 -0.003391311 0.009883345 9 6 0.014469139 0.022073874 0.015480525 10 1 -0.004185208 0.001167126 -0.009240378 11 1 0.002243799 -0.010078251 -0.000330514 12 6 0.034056589 -0.048585352 -0.012589501 13 6 -0.040565334 0.035332937 0.009073833 14 1 -0.002504557 0.001297017 -0.001317265 15 1 0.004319262 -0.003656949 -0.001219476 16 1 0.004723241 -0.002533766 -0.000140520 ------------------------------------------------------------------- Cartesian Forces: Max 0.048585352 RMS 0.017614555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043502378 RMS 0.009250623 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=-1.60322414D-02 EMin= 2.36824098D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08504395 RMS(Int)= 0.00203388 Iteration 2 RMS(Cart)= 0.00341267 RMS(Int)= 0.00026954 Iteration 3 RMS(Cart)= 0.00000476 RMS(Int)= 0.00026952 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00202 0.00000 0.00519 0.00519 2.02720 R2 2.02201 0.00234 0.00000 0.00604 0.00604 2.02805 R3 2.56096 -0.04350 0.00000 -0.07834 -0.07834 2.48262 R4 2.02201 0.00197 0.00000 0.00508 0.00508 2.02708 R5 2.91018 -0.00940 0.00000 -0.03120 -0.03120 2.87897 R6 2.02201 0.00938 0.00000 0.02416 0.02416 2.04617 R7 2.02201 0.01020 0.00000 0.02626 0.02626 2.04827 R8 2.91018 0.01085 0.00000 0.03603 0.03603 2.94621 R9 2.02201 0.01010 0.00000 0.02601 0.02601 2.04802 R10 2.02201 0.00983 0.00000 0.02532 0.02532 2.04733 R11 2.91018 -0.00849 0.00000 -0.02819 -0.02819 2.88198 R12 2.56096 -0.04294 0.00000 -0.07732 -0.07732 2.48364 R13 2.02201 0.00075 0.00000 0.00192 0.00192 2.02393 R14 2.02201 0.00216 0.00000 0.00555 0.00555 2.02756 R15 2.02201 0.00218 0.00000 0.00560 0.00560 2.02761 A1 2.09440 -0.00679 0.00000 -0.03858 -0.03858 2.05581 A2 2.09440 0.00413 0.00000 0.02348 0.02348 2.11788 A3 2.09440 0.00266 0.00000 0.01510 0.01510 2.10949 A4 2.09440 -0.00374 0.00000 -0.01237 -0.01239 2.08201 A5 2.09440 0.01232 0.00000 0.05218 0.05216 2.14656 A6 2.09440 -0.00857 0.00000 -0.03981 -0.03983 2.05457 A7 1.91063 -0.00595 0.00000 -0.03405 -0.03418 1.87646 A8 1.91063 -0.00114 0.00000 0.01192 0.01145 1.92209 A9 1.91063 0.01215 0.00000 0.05897 0.05864 1.96927 A10 1.91063 0.00032 0.00000 -0.02331 -0.02348 1.88715 A11 1.91063 -0.00111 0.00000 -0.00045 -0.00012 1.91051 A12 1.91063 -0.00427 0.00000 -0.01308 -0.01394 1.89669 A13 1.91063 -0.00569 0.00000 -0.02018 -0.02092 1.88972 A14 1.91063 -0.00262 0.00000 -0.00470 -0.00436 1.90628 A15 1.91063 0.01725 0.00000 0.08050 0.08024 1.99087 A16 1.91063 0.00164 0.00000 -0.01744 -0.01796 1.89268 A17 1.91063 -0.00329 0.00000 -0.00098 -0.00142 1.90921 A18 1.91063 -0.00730 0.00000 -0.03720 -0.03757 1.87306 A19 2.09440 0.01412 0.00000 0.05983 0.05982 2.15421 A20 2.09440 -0.00969 0.00000 -0.04486 -0.04487 2.04952 A21 2.09440 -0.00443 0.00000 -0.01498 -0.01500 2.07940 A22 2.09440 0.00393 0.00000 0.02235 0.02235 2.11675 A23 2.09440 0.00297 0.00000 0.01688 0.01688 2.11128 A24 2.09440 -0.00691 0.00000 -0.03923 -0.03923 2.05516 D1 0.00000 0.00076 0.00000 0.01589 0.01584 0.01584 D2 3.14159 0.00108 0.00000 0.02710 0.02714 -3.11445 D3 3.14159 0.00074 0.00000 0.01545 0.01540 -3.12620 D4 0.00000 0.00106 0.00000 0.02665 0.02670 0.02670 D5 -0.52360 -0.00209 0.00000 -0.01400 -0.01370 -0.53729 D6 -2.61799 0.00186 0.00000 0.02810 0.02842 -2.58957 D7 1.57080 0.00034 0.00000 0.00071 0.00017 1.57097 D8 2.61799 -0.00178 0.00000 -0.00280 -0.00256 2.61543 D9 0.52360 0.00217 0.00000 0.03930 0.03956 0.56316 D10 -1.57080 0.00066 0.00000 0.01191 0.01131 -1.55949 D11 -1.04720 -0.00005 0.00000 0.02852 0.02848 -1.01871 D12 3.14159 0.00302 0.00000 0.06512 0.06512 -3.07647 D13 1.04720 0.00300 0.00000 0.06427 0.06395 1.11115 D14 1.04720 -0.00058 0.00000 0.02266 0.02282 1.07001 D15 -1.04720 0.00249 0.00000 0.05925 0.05945 -0.98775 D16 3.14159 0.00247 0.00000 0.05840 0.05828 -3.08331 D17 3.14159 -0.00348 0.00000 -0.01418 -0.01406 3.12753 D18 1.04720 -0.00041 0.00000 0.02242 0.02258 1.06977 D19 -1.04720 -0.00043 0.00000 0.02157 0.02141 -1.02579 D20 2.61799 -0.00026 0.00000 -0.04189 -0.04251 2.57548 D21 -0.52360 -0.00057 0.00000 -0.05299 -0.05354 -0.57714 D22 -1.57080 0.00132 0.00000 -0.01790 -0.01780 -1.58860 D23 1.57080 0.00101 0.00000 -0.02900 -0.02883 1.54197 D24 0.52360 -0.00315 0.00000 -0.06265 -0.06223 0.46137 D25 -2.61799 -0.00346 0.00000 -0.07374 -0.07325 -2.69125 D26 -3.14159 -0.00046 0.00000 -0.01274 -0.01279 3.12881 D27 0.00000 -0.00050 0.00000 -0.01349 -0.01354 -0.01354 D28 0.00000 -0.00015 0.00000 -0.00164 -0.00158 -0.00158 D29 -3.14159 -0.00018 0.00000 -0.00239 -0.00234 3.13926 Item Value Threshold Converged? Maximum Force 0.043502 0.000450 NO RMS Force 0.009251 0.000300 NO Maximum Displacement 0.214345 0.001800 NO RMS Displacement 0.082742 0.001200 NO Predicted change in Energy=-8.696137D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.698256 1.774504 0.625714 2 1 0 -5.785321 2.818039 0.392820 3 1 0 -6.336403 1.089739 0.100725 4 6 0 -4.840319 1.343694 1.522528 5 1 0 -4.224701 2.051726 2.042491 6 6 0 -4.661261 -0.131653 1.857645 7 1 0 -5.617032 -0.618065 1.708203 8 1 0 -4.383599 -0.246554 2.899056 9 6 0 -3.581071 -0.826054 0.973513 10 1 0 -3.872279 -0.719754 -0.064967 11 1 0 -3.548271 -1.881936 1.213914 12 6 0 -2.172473 -0.273215 1.163496 13 6 0 -1.086493 -1.005347 1.054092 14 1 0 -2.077907 0.769795 1.387700 15 1 0 -0.110979 -0.577772 1.183517 16 1 0 -1.147235 -2.053406 0.832426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072746 0.000000 3 H 1.073195 1.837398 0.000000 4 C 1.313746 2.083978 2.079492 0.000000 5 H 2.062880 2.396703 3.025750 1.072686 0.000000 6 C 2.495285 3.479929 2.717474 1.523487 2.234255 7 H 2.627311 3.683119 2.453176 2.118079 3.029541 8 H 3.313772 4.199735 3.664666 2.152281 2.457854 9 C 3.371400 4.298295 3.467547 2.568060 3.136653 10 H 3.167421 4.047873 3.061638 2.777600 3.499526 11 H 4.282286 5.269569 4.224184 3.488456 4.076493 12 C 4.112603 4.816893 4.508374 3.140175 3.223294 13 C 5.401800 6.093812 5.732352 4.452936 4.491211 14 H 3.833666 4.350863 4.460209 2.824617 2.584729 15 H 6.087858 6.659947 6.535208 5.116016 4.957299 16 H 5.950413 6.740629 6.110828 5.065117 5.271354 6 7 8 9 10 6 C 0.000000 7 H 1.082787 0.000000 8 H 1.083898 1.754283 0.000000 9 C 1.559068 2.174435 2.165083 0.000000 10 H 2.159813 2.489706 3.044799 1.083764 0.000000 11 H 2.171780 2.474160 2.492378 1.083400 1.758177 12 C 2.587653 3.504371 2.811042 1.525081 2.144262 13 C 3.766697 4.593870 3.853644 2.502311 3.015703 14 H 2.776180 3.815008 2.938261 2.231095 2.747503 15 H 4.621530 5.531143 4.616065 3.485295 3.965634 16 H 4.134319 4.775592 4.243787 2.729443 3.163828 11 12 13 14 15 11 H 0.000000 12 C 2.117391 0.000000 13 C 2.618072 1.314283 0.000000 14 H 3.037079 1.071018 2.060419 0.000000 15 H 3.676512 2.083966 1.072939 2.392997 0.000000 16 H 2.437193 2.080818 1.072965 3.024061 1.837005 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.580086 -0.474215 -0.465146 2 1 0 3.193558 -1.352486 -0.520609 3 1 0 2.778077 0.319120 -1.160249 4 6 0 1.616828 -0.368332 0.421900 5 1 0 1.450163 -1.170804 1.113940 6 6 0 0.701487 0.846223 0.511458 7 1 0 1.271377 1.708271 0.188152 8 1 0 0.397351 1.009098 1.538983 9 6 0 -0.576121 0.707255 -0.371207 10 1 0 -0.264821 0.559034 -1.398664 11 1 0 -1.149482 1.624828 -0.315776 12 6 0 -1.500264 -0.431527 0.047133 13 6 0 -2.807434 -0.387873 -0.082249 14 1 0 -1.045816 -1.310430 0.457116 15 1 0 -3.424408 -1.214487 0.213130 16 1 0 -3.293494 0.478668 -0.487352 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3294466 1.6443641 1.5467196 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 215.7400606830 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= 9.32D-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\jl8013\Desktop\compY3\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003276 -0.000873 -0.000698 Ang= -0.40 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=4722810. 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) = -231.687998050 A.U. after 11 cycles NFock= 11 Conv=0.90D-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 0.000178262 0.001153016 0.000333000 2 1 -0.002033958 -0.000266816 -0.001445050 3 1 -0.001977835 0.001486592 -0.002188174 4 6 0.003150050 -0.006377465 0.000915798 5 1 0.002687998 -0.000126687 0.001191354 6 6 0.003701512 0.005096215 -0.000739938 7 1 0.001074287 -0.004027666 -0.000049863 8 1 -0.000804716 0.000036223 0.000592219 9 6 0.003306434 0.004551387 0.003653689 10 1 -0.000579964 0.000443285 -0.000832656 11 1 -0.003356085 -0.001489275 -0.001649855 12 6 -0.007152846 -0.001386121 0.000380646 13 6 -0.000393050 0.000773873 0.001261328 14 1 -0.001759666 0.003642288 -0.000793179 15 1 0.000999704 -0.001929044 -0.000707382 16 1 0.002959874 -0.001579805 0.000078064 ------------------------------------------------------------------- Cartesian Forces: Max 0.007152846 RMS 0.002453088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006276810 RMS 0.002256535 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= -7.81D-03 DEPred=-8.70D-03 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 5.0454D-01 8.7319D-01 Trust test= 8.98D-01 RLast= 2.91D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00242 0.01233 0.01234 Eigenvalues --- 0.02679 0.02681 0.02681 0.02693 0.03864 Eigenvalues --- 0.03990 0.05298 0.05316 0.09250 0.09448 Eigenvalues --- 0.12825 0.13061 0.14736 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16023 0.20909 0.22000 Eigenvalues --- 0.22016 0.24071 0.27794 0.28519 0.29646 Eigenvalues --- 0.36589 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37554 Eigenvalues --- 0.53916 0.59715 RFO step: Lambda=-2.66734839D-03 EMin= 2.34366876D-03 Quartic linear search produced a step of -0.02730. Iteration 1 RMS(Cart)= 0.10999553 RMS(Int)= 0.00540414 Iteration 2 RMS(Cart)= 0.00778288 RMS(Int)= 0.00004236 Iteration 3 RMS(Cart)= 0.00002244 RMS(Int)= 0.00003597 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02720 0.00022 -0.00014 0.00125 0.00111 2.02831 R2 2.02805 0.00130 -0.00016 0.00413 0.00397 2.03201 R3 2.48262 0.00553 0.00214 -0.00061 0.00153 2.48415 R4 2.02708 0.00204 -0.00014 0.00590 0.00576 2.03284 R5 2.87897 -0.00397 0.00085 -0.01745 -0.01659 2.86238 R6 2.04617 0.00087 -0.00066 0.00545 0.00479 2.05096 R7 2.04827 0.00036 -0.00072 0.00442 0.00371 2.05198 R8 2.94621 -0.00628 -0.00098 -0.01615 -0.01714 2.92908 R9 2.04802 0.00100 -0.00071 0.00603 0.00532 2.05333 R10 2.04733 0.00098 -0.00069 0.00590 0.00521 2.05254 R11 2.88198 -0.00508 0.00077 -0.02075 -0.01998 2.86200 R12 2.48364 0.00442 0.00211 -0.00246 -0.00035 2.48329 R13 2.02393 0.00323 -0.00005 0.00853 0.00848 2.03241 R14 2.02756 0.00005 -0.00015 0.00088 0.00073 2.02829 R15 2.02761 0.00136 -0.00015 0.00423 0.00408 2.03169 A1 2.05581 -0.00373 0.00105 -0.02721 -0.02617 2.02965 A2 2.11788 0.00129 -0.00064 0.01079 0.01014 2.12802 A3 2.10949 0.00243 -0.00041 0.01642 0.01600 2.12549 A4 2.08201 0.00042 0.00034 0.00314 0.00347 2.08548 A5 2.14656 0.00294 -0.00142 0.01966 0.01823 2.16479 A6 2.05457 -0.00335 0.00109 -0.02283 -0.02174 2.03282 A7 1.87646 0.00416 0.00093 0.02995 0.03088 1.90733 A8 1.92209 0.00039 -0.00031 0.00032 -0.00002 1.92207 A9 1.96927 -0.00371 -0.00160 -0.00753 -0.00909 1.96018 A10 1.88715 -0.00083 0.00064 -0.00846 -0.00795 1.87920 A11 1.91051 -0.00165 0.00000 -0.01511 -0.01508 1.89544 A12 1.89669 0.00171 0.00038 0.00063 0.00100 1.89770 A13 1.88972 0.00182 0.00057 -0.00242 -0.00189 1.88783 A14 1.90628 -0.00049 0.00012 -0.00632 -0.00615 1.90013 A15 1.99087 -0.00546 -0.00219 -0.01205 -0.01423 1.97664 A16 1.89268 -0.00128 0.00049 -0.01015 -0.00975 1.88293 A17 1.90921 0.00111 0.00004 -0.00002 -0.00007 1.90914 A18 1.87306 0.00439 0.00103 0.03082 0.03186 1.90493 A19 2.15421 0.00241 -0.00163 0.01838 0.01672 2.17093 A20 2.04952 -0.00336 0.00123 -0.02401 -0.02281 2.02671 A21 2.07940 0.00095 0.00041 0.00549 0.00587 2.08527 A22 2.11675 0.00099 -0.00061 0.00885 0.00824 2.12499 A23 2.11128 0.00260 -0.00046 0.01766 0.01720 2.12847 A24 2.05516 -0.00359 0.00107 -0.02651 -0.02544 2.02973 D1 0.01584 -0.00033 -0.00043 -0.00891 -0.00935 0.00649 D2 -3.11445 -0.00029 -0.00074 -0.00506 -0.00579 -3.12024 D3 -3.12620 -0.00005 -0.00042 0.00007 -0.00036 -3.12656 D4 0.02670 -0.00001 -0.00073 0.00392 0.00320 0.02990 D5 -0.53729 0.00151 0.00037 0.09410 0.09453 -0.44276 D6 -2.58957 -0.00011 -0.00078 0.08673 0.08593 -2.50365 D7 1.57097 -0.00002 0.00000 0.09088 0.09087 1.66184 D8 2.61543 0.00154 0.00007 0.09774 0.09785 2.71328 D9 0.56316 -0.00009 -0.00108 0.09037 0.08925 0.65240 D10 -1.55949 0.00000 -0.00031 0.09452 0.09419 -1.46529 D11 -1.01871 -0.00070 -0.00078 0.01227 0.01149 -1.00722 D12 -3.07647 0.00006 -0.00178 0.02934 0.02755 -3.04892 D13 1.11115 -0.00159 -0.00175 0.00241 0.00069 1.11183 D14 1.07001 0.00102 -0.00062 0.03487 0.03423 1.10424 D15 -0.98775 0.00178 -0.00162 0.05193 0.05029 -0.93746 D16 -3.08331 0.00013 -0.00159 0.02501 0.02342 -3.05989 D17 3.12753 0.00007 0.00038 0.01644 0.01683 -3.13882 D18 1.06977 0.00084 -0.00062 0.03350 0.03289 1.10267 D19 -1.02579 -0.00082 -0.00058 0.00658 0.00603 -1.01976 D20 2.57548 -0.00091 0.00116 -0.16285 -0.16175 2.41373 D21 -0.57714 -0.00110 0.00146 -0.17726 -0.17578 -0.75292 D22 -1.58860 -0.00148 0.00049 -0.17424 -0.17383 -1.76243 D23 1.54197 -0.00167 0.00079 -0.18866 -0.18786 1.35411 D24 0.46137 0.00005 0.00170 -0.16909 -0.16738 0.29399 D25 -2.69125 -0.00014 0.00200 -0.18351 -0.18141 -2.87266 D26 3.12881 -0.00040 0.00035 -0.01796 -0.01767 3.11113 D27 -0.01354 -0.00035 0.00037 -0.01653 -0.01622 -0.02976 D28 -0.00158 -0.00018 0.00004 -0.00314 -0.00304 -0.00462 D29 3.13926 -0.00014 0.00006 -0.00171 -0.00158 3.13767 Item Value Threshold Converged? Maximum Force 0.006277 0.000450 NO RMS Force 0.002257 0.000300 NO Maximum Displacement 0.483671 0.001800 NO RMS Displacement 0.110430 0.001200 NO Predicted change in Energy=-1.674877D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.733157 1.797194 0.691001 2 1 0 -5.811575 2.845310 0.473394 3 1 0 -6.457480 1.157389 0.219550 4 6 0 -4.809413 1.321607 1.496337 5 1 0 -4.111687 1.996971 1.959228 6 6 0 -4.638571 -0.149184 1.815588 7 1 0 -5.587220 -0.658260 1.678362 8 1 0 -4.344309 -0.274557 2.853270 9 6 0 -3.577901 -0.828096 0.911952 10 1 0 -3.879605 -0.694814 -0.123355 11 1 0 -3.567795 -1.893724 1.121886 12 6 0 -2.182997 -0.270626 1.104820 13 6 0 -1.092149 -1.001586 1.155850 14 1 0 -2.106937 0.799559 1.179850 15 1 0 -0.120508 -0.559275 1.266766 16 1 0 -1.122295 -2.074168 1.088373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073335 0.000000 3 H 1.075296 1.825022 0.000000 4 C 1.314554 2.091031 2.091239 0.000000 5 H 2.068206 2.411846 3.038770 1.075735 0.000000 6 C 2.500240 3.484884 2.750073 1.514706 2.214547 7 H 2.650553 3.711776 2.486377 2.134945 3.050628 8 H 3.300978 4.189302 3.667758 2.146003 2.452195 9 C 3.403835 4.321521 3.565606 2.545457 3.059856 10 H 3.210753 4.076898 3.192755 2.748436 3.411265 11 H 4.300852 5.283326 4.298114 3.467014 4.016773 12 C 4.129257 4.824348 4.592836 3.096216 3.097072 13 C 5.439505 6.126773 5.858721 4.396727 4.330632 14 H 3.792588 4.290516 4.469614 2.770573 2.461758 15 H 6.114432 6.678989 6.648370 5.057297 4.789928 16 H 6.033688 6.824134 6.297778 5.029171 5.125331 6 7 8 9 10 6 C 0.000000 7 H 1.085322 0.000000 8 H 1.085860 1.752845 0.000000 9 C 1.550000 2.157218 2.159283 0.000000 10 H 2.152497 2.482633 3.041853 1.086577 0.000000 11 H 2.161297 2.431895 2.494468 1.086157 1.756484 12 C 2.559254 3.473895 2.779994 1.514507 2.137015 13 C 3.706609 4.538343 3.739834 2.503708 3.082270 14 H 2.777309 3.806063 2.993309 2.210151 2.659671 15 H 4.569713 5.483078 4.520902 3.485933 4.010190 16 H 4.074138 4.721062 4.090823 2.759315 3.312651 11 12 13 14 15 11 H 0.000000 12 C 2.133637 0.000000 13 C 2.631709 1.314099 0.000000 14 H 3.064513 1.075504 2.067485 0.000000 15 H 3.699397 2.088877 1.073325 2.408295 0.000000 16 H 2.452377 2.092396 1.075125 3.039110 1.824912 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.627230 -0.434806 -0.398574 2 1 0 3.238450 -1.313458 -0.478760 3 1 0 2.925183 0.408707 -0.995207 4 6 0 1.577861 -0.387705 0.391779 5 1 0 1.321167 -1.248937 0.983043 6 6 0 0.667853 0.816169 0.521810 7 1 0 1.220066 1.712872 0.259304 8 1 0 0.334617 0.923362 1.549699 9 6 0 -0.576476 0.715131 -0.396850 10 1 0 -0.232824 0.605405 -1.421796 11 1 0 -1.138091 1.642476 -0.330826 12 6 0 -1.486868 -0.442990 -0.045180 13 6 0 -2.799086 -0.375752 -0.024647 14 1 0 -1.001247 -1.376634 0.176607 15 1 0 -3.405009 -1.231582 0.204347 16 1 0 -3.325392 0.537506 -0.236437 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6716604 1.6504899 1.5464858 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 216.2459275998 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= 9.54D-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\jl8013\Desktop\compY3\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999805 -0.019236 0.004256 -0.001678 Ang= -2.27 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=4722923. 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) = -231.689911047 A.U. after 13 cycles NFock= 13 Conv=0.22D-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 -0.002278867 0.000856732 -0.000905506 2 1 0.000016845 0.000001569 -0.000156752 3 1 0.000118414 0.000211791 -0.000059691 4 6 0.001819460 -0.001808824 0.001871416 5 1 0.000269828 -0.000139049 -0.000452875 6 6 -0.000819289 0.000523975 0.001511856 7 1 0.000603332 0.000195415 -0.000085334 8 1 -0.000529589 0.000469103 -0.000531639 9 6 0.001978251 -0.000793277 0.000214462 10 1 0.000020045 0.000549700 0.000524986 11 1 0.000037050 0.000567225 -0.001336247 12 6 -0.003841610 0.000999084 -0.000800098 13 6 0.002328457 -0.001737887 0.001363765 14 1 0.000020556 -0.000029279 -0.001355297 15 1 0.000147534 -0.000137433 0.000366402 16 1 0.000109582 0.000271153 -0.000169448 ------------------------------------------------------------------- Cartesian Forces: Max 0.003841610 RMS 0.001096788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003099229 RMS 0.000659493 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= -1.91D-03 DEPred=-1.67D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.99D-01 DXNew= 8.4853D-01 1.4980D+00 Trust test= 1.14D+00 RLast= 4.99D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00152 0.00239 0.00241 0.01248 0.01266 Eigenvalues --- 0.02681 0.02682 0.02692 0.02722 0.03940 Eigenvalues --- 0.04028 0.05333 0.05373 0.09182 0.09574 Eigenvalues --- 0.12776 0.13193 0.15250 0.15998 0.15999 Eigenvalues --- 0.16000 0.16002 0.16058 0.20859 0.21998 Eigenvalues --- 0.22016 0.24216 0.27418 0.28522 0.32321 Eigenvalues --- 0.37149 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37277 0.38067 Eigenvalues --- 0.53958 0.57152 RFO step: Lambda=-1.33255281D-03 EMin= 1.52203794D-03 Quartic linear search produced a step of 0.60935. Iteration 1 RMS(Cart)= 0.13447703 RMS(Int)= 0.03480536 Iteration 2 RMS(Cart)= 0.06024414 RMS(Int)= 0.00200090 Iteration 3 RMS(Cart)= 0.00297626 RMS(Int)= 0.00002393 Iteration 4 RMS(Cart)= 0.00000367 RMS(Int)= 0.00002371 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02831 0.00003 0.00068 -0.00010 0.00058 2.02889 R2 2.03201 -0.00018 0.00242 -0.00172 0.00070 2.03272 R3 2.48415 0.00258 0.00093 0.00458 0.00551 2.48965 R4 2.03284 -0.00011 0.00351 -0.00199 0.00152 2.03436 R5 2.86238 -0.00091 -0.01011 -0.00018 -0.01029 2.85209 R6 2.05096 -0.00061 0.00292 -0.00318 -0.00026 2.05070 R7 2.05198 -0.00071 0.00226 -0.00318 -0.00092 2.05106 R8 2.92908 0.00138 -0.01044 0.01256 0.00212 2.93120 R9 2.05333 -0.00044 0.00324 -0.00266 0.00058 2.05392 R10 2.05254 -0.00081 0.00317 -0.00405 -0.00087 2.05167 R11 2.86200 -0.00145 -0.01218 -0.00173 -0.01391 2.84809 R12 2.48329 0.00310 -0.00021 0.00649 0.00628 2.48956 R13 2.03241 -0.00012 0.00517 -0.00292 0.00225 2.03465 R14 2.02829 0.00011 0.00044 0.00033 0.00078 2.02907 R15 2.03169 -0.00026 0.00249 -0.00207 0.00042 2.03211 A1 2.02965 -0.00015 -0.01594 0.00569 -0.01027 2.01938 A2 2.12802 0.00001 0.00618 -0.00242 0.00375 2.13176 A3 2.12549 0.00014 0.00975 -0.00318 0.00655 2.13204 A4 2.08548 -0.00010 0.00212 -0.00189 0.00023 2.08570 A5 2.16479 0.00025 0.01111 -0.00273 0.00838 2.17317 A6 2.03282 -0.00015 -0.01325 0.00462 -0.00863 2.02420 A7 1.90733 -0.00006 0.01881 -0.01006 0.00876 1.91609 A8 1.92207 -0.00034 -0.00001 -0.00443 -0.00446 1.91761 A9 1.96018 0.00027 -0.00554 0.00590 0.00037 1.96055 A10 1.87920 0.00003 -0.00484 0.00163 -0.00329 1.87591 A11 1.89544 -0.00002 -0.00919 0.00616 -0.00301 1.89243 A12 1.89770 0.00011 0.00061 0.00084 0.00143 1.89913 A13 1.88783 0.00035 -0.00115 0.00358 0.00239 1.89022 A14 1.90013 0.00021 -0.00374 0.00382 0.00012 1.90025 A15 1.97664 -0.00054 -0.00867 0.00307 -0.00559 1.97105 A16 1.88293 -0.00024 -0.00594 -0.00077 -0.00677 1.87616 A17 1.90914 0.00004 -0.00004 -0.00059 -0.00069 1.90845 A18 1.90493 0.00020 0.01941 -0.00914 0.01028 1.91521 A19 2.17093 0.00044 0.01019 -0.00079 0.00934 2.18028 A20 2.02671 -0.00034 -0.01390 0.00355 -0.01040 2.01631 A21 2.08527 -0.00010 0.00358 -0.00222 0.00130 2.08657 A22 2.12499 0.00018 0.00502 -0.00038 0.00464 2.12963 A23 2.12847 -0.00001 0.01048 -0.00483 0.00565 2.13412 A24 2.02973 -0.00018 -0.01550 0.00521 -0.01030 2.01942 D1 0.00649 0.00011 -0.00570 0.00909 0.00338 0.00987 D2 -3.12024 0.00012 -0.00353 0.00863 0.00512 -3.11512 D3 -3.12656 -0.00008 -0.00022 -0.00364 -0.00387 -3.13043 D4 0.02990 -0.00008 0.00195 -0.00410 -0.00213 0.02777 D5 -0.44276 0.00022 0.05760 0.06411 0.12175 -0.32101 D6 -2.50365 0.00043 0.05236 0.07080 0.12315 -2.38049 D7 1.66184 0.00034 0.05537 0.06884 0.12421 1.78605 D8 2.71328 0.00023 0.05963 0.06372 0.12337 2.83665 D9 0.65240 0.00043 0.05438 0.07041 0.12477 0.77717 D10 -1.46529 0.00034 0.05740 0.06845 0.12582 -1.33947 D11 -1.00722 0.00002 0.00700 0.01925 0.02625 -0.98098 D12 -3.04892 0.00000 0.01679 0.01612 0.03291 -3.01602 D13 1.11183 -0.00004 0.00042 0.02301 0.02344 1.13527 D14 1.10424 0.00010 0.02086 0.01458 0.03543 1.13966 D15 -0.93746 0.00008 0.03064 0.01146 0.04209 -0.89537 D16 -3.05989 0.00004 0.01427 0.01835 0.03262 -3.02727 D17 -3.13882 0.00019 0.01026 0.02038 0.03065 -3.10817 D18 1.10267 0.00017 0.02004 0.01726 0.03731 1.13997 D19 -1.01976 0.00013 0.00367 0.02415 0.02784 -0.99192 D20 2.41373 -0.00095 -0.09857 -0.22071 -0.31931 2.09441 D21 -0.75292 -0.00075 -0.10712 -0.19529 -0.30243 -1.05535 D22 -1.76243 -0.00084 -0.10592 -0.21452 -0.32046 -2.08289 D23 1.35411 -0.00063 -0.11447 -0.18910 -0.30358 1.05053 D24 0.29399 -0.00100 -0.10200 -0.22110 -0.32306 -0.02907 D25 -2.87266 -0.00079 -0.11054 -0.19568 -0.30618 3.10435 D26 3.11113 0.00041 -0.01077 0.03182 0.02104 3.13217 D27 -0.02976 0.00027 -0.00989 0.02422 0.01432 -0.01544 D28 -0.00462 0.00021 -0.00185 0.00552 0.00367 -0.00094 D29 3.13767 0.00006 -0.00097 -0.00208 -0.00304 3.13463 Item Value Threshold Converged? Maximum Force 0.003099 0.000450 NO RMS Force 0.000659 0.000300 NO Maximum Displacement 0.804539 0.001800 NO RMS Displacement 0.184545 0.001200 NO Predicted change in Energy=-1.371648D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.805019 1.817649 0.814938 2 1 0 -5.887981 2.870066 0.619376 3 1 0 -6.611360 1.209409 0.444913 4 6 0 -4.781971 1.304515 1.467462 5 1 0 -4.003221 1.954493 1.828029 6 6 0 -4.594892 -0.167512 1.743155 7 1 0 -5.540996 -0.686141 1.626798 8 1 0 -4.267582 -0.312260 2.767829 9 6 0 -3.558433 -0.818515 0.790302 10 1 0 -3.876289 -0.639274 -0.233495 11 1 0 -3.560894 -1.892463 0.949562 12 6 0 -2.164343 -0.278840 0.982012 13 6 0 -1.117057 -1.000282 1.325973 14 1 0 -2.048134 0.777698 0.810280 15 1 0 -0.141054 -0.567903 1.441621 16 1 0 -1.184373 -2.056899 1.514117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073642 0.000000 3 H 1.075668 1.819751 0.000000 4 C 1.317468 2.096058 2.097931 0.000000 5 H 2.071607 2.418974 3.044758 1.076538 0.000000 6 C 2.503370 3.487383 2.765409 1.509261 2.204583 7 H 2.645333 3.712398 2.477022 2.136403 3.062384 8 H 3.273225 4.167582 3.633828 2.137641 2.468052 9 C 3.463685 4.365963 3.681322 2.542213 2.994042 10 H 3.294796 4.133976 3.370235 2.737121 3.315663 11 H 4.338105 5.310936 4.379684 3.461202 3.970697 12 C 4.204486 4.890050 4.720098 3.097523 3.014132 13 C 5.493531 6.183898 5.987184 4.331709 4.160853 14 H 3.898167 4.377086 4.598141 2.860645 2.498604 15 H 6.177709 6.747065 6.783593 5.004471 4.629052 16 H 6.070531 6.870188 6.423719 4.923819 4.912811 6 7 8 9 10 6 C 0.000000 7 H 1.085186 0.000000 8 H 1.085375 1.750235 0.000000 9 C 1.551123 2.155877 2.160972 0.000000 10 H 2.155481 2.496825 3.044338 1.086885 0.000000 11 H 2.162036 2.415506 2.510487 1.085696 1.752023 12 C 2.549373 3.461709 2.759325 1.507146 2.130289 13 C 3.600400 4.445269 3.532440 2.506052 3.189926 14 H 2.872221 3.874224 3.153721 2.197566 2.537603 15 H 4.481954 5.404410 4.341937 3.487908 4.094275 16 H 3.905622 4.568571 3.757890 2.773746 3.508593 11 12 13 14 15 11 H 0.000000 12 C 2.134289 0.000000 13 C 2.628689 1.317420 0.000000 14 H 3.072068 1.076693 2.072210 0.000000 15 H 3.700255 2.094874 1.073736 2.417889 0.000000 16 H 2.448185 2.098803 1.075346 3.045720 1.819582 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.701347 -0.374961 -0.280811 2 1 0 3.319454 -1.244894 -0.398571 3 1 0 3.087081 0.532927 -0.709774 4 6 0 1.545381 -0.416644 0.349844 5 1 0 1.205016 -1.346628 0.772001 6 6 0 0.619927 0.763665 0.517989 7 1 0 1.165693 1.685744 0.346125 8 1 0 0.241191 0.793609 1.534700 9 6 0 -0.581383 0.714973 -0.462045 10 1 0 -0.192984 0.650775 -1.475131 11 1 0 -1.136576 1.644676 -0.383629 12 6 0 -1.501783 -0.450567 -0.205399 13 6 0 -2.778738 -0.349571 0.102465 14 1 0 -1.052711 -1.424982 -0.295499 15 1 0 -3.394559 -1.213496 0.267710 16 1 0 -3.270113 0.600901 0.209805 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0796080 1.6398377 1.5402467 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 216.2618262230 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999714 -0.023422 0.004637 -0.001457 Ang= -2.74 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=4722895. 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) = -231.691202382 A.U. after 13 cycles NFock= 13 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 -0.000232548 -0.000368058 -0.000030151 2 1 0.000731990 0.000093530 0.000694015 3 1 0.000872346 -0.000601138 0.000552613 4 6 -0.000793181 0.001758490 -0.000696735 5 1 -0.000417611 -0.000068593 -0.000652126 6 6 -0.001897774 -0.001039333 0.001660774 7 1 -0.000141362 0.001017359 -0.000470004 8 1 0.000492581 -0.000145674 -0.000372424 9 6 0.000278853 -0.002576615 -0.001693252 10 1 -0.000380703 0.000459506 0.000853568 11 1 0.000737751 0.000556374 0.000223165 12 6 0.002021358 0.000469662 0.000143830 13 6 -0.000462543 0.000075510 0.001205153 14 1 0.000689560 -0.000764505 -0.000450594 15 1 -0.000487377 0.000805031 -0.000016740 16 1 -0.001011339 0.000328455 -0.000951090 ------------------------------------------------------------------- Cartesian Forces: Max 0.002576615 RMS 0.000893605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002159213 RMS 0.000667114 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= -1.29D-03 DEPred=-1.37D-03 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 8.31D-01 DXNew= 1.4270D+00 2.4920D+00 Trust test= 9.41D-01 RLast= 8.31D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00152 0.00239 0.00267 0.01255 0.01267 Eigenvalues --- 0.02681 0.02687 0.02698 0.02727 0.03955 Eigenvalues --- 0.04017 0.05342 0.05449 0.09165 0.09584 Eigenvalues --- 0.12772 0.13300 0.15871 0.16000 0.16000 Eigenvalues --- 0.16001 0.16020 0.16163 0.21014 0.21979 Eigenvalues --- 0.22022 0.24186 0.27554 0.28521 0.32171 Eigenvalues --- 0.37045 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37257 0.37955 Eigenvalues --- 0.53996 0.59619 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.91936875D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.37767 -0.37767 Iteration 1 RMS(Cart)= 0.13754655 RMS(Int)= 0.00775298 Iteration 2 RMS(Cart)= 0.01258802 RMS(Int)= 0.00005240 Iteration 3 RMS(Cart)= 0.00005832 RMS(Int)= 0.00001614 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02889 -0.00009 0.00022 -0.00024 -0.00002 2.02887 R2 2.03272 -0.00050 0.00027 -0.00128 -0.00102 2.03170 R3 2.48965 -0.00201 0.00208 -0.00638 -0.00430 2.48536 R4 2.03436 -0.00056 0.00057 -0.00135 -0.00078 2.03358 R5 2.85209 0.00080 -0.00389 0.00298 -0.00090 2.85119 R6 2.05070 -0.00031 -0.00010 -0.00014 -0.00024 2.05047 R7 2.05106 -0.00018 -0.00035 0.00030 -0.00005 2.05101 R8 2.93120 0.00162 0.00080 0.00444 0.00524 2.93644 R9 2.05392 -0.00062 0.00022 -0.00135 -0.00113 2.05279 R10 2.05167 -0.00052 -0.00033 -0.00069 -0.00102 2.05065 R11 2.84809 0.00101 -0.00525 0.00421 -0.00105 2.84705 R12 2.48956 -0.00216 0.00237 -0.00726 -0.00489 2.48468 R13 2.03465 -0.00060 0.00085 -0.00120 -0.00035 2.03431 R14 2.02907 -0.00012 0.00029 -0.00046 -0.00017 2.02890 R15 2.03211 -0.00043 0.00016 -0.00091 -0.00075 2.03136 A1 2.01938 0.00139 -0.00388 0.00936 0.00547 2.02485 A2 2.13176 -0.00059 0.00141 -0.00394 -0.00255 2.12922 A3 2.13204 -0.00081 0.00247 -0.00543 -0.00298 2.12906 A4 2.08570 -0.00009 0.00009 -0.00091 -0.00083 2.08488 A5 2.17317 -0.00062 0.00317 -0.00220 0.00096 2.17413 A6 2.02420 0.00071 -0.00326 0.00320 -0.00006 2.02413 A7 1.91609 -0.00077 0.00331 -0.00447 -0.00117 1.91492 A8 1.91761 0.00029 -0.00168 0.00202 0.00031 1.91792 A9 1.96055 0.00027 0.00014 -0.00141 -0.00129 1.95926 A10 1.87591 0.00037 -0.00124 0.00710 0.00587 1.88179 A11 1.89243 0.00064 -0.00114 0.00648 0.00535 1.89777 A12 1.89913 -0.00078 0.00054 -0.00930 -0.00877 1.89036 A13 1.89022 -0.00028 0.00090 -0.00358 -0.00267 1.88755 A14 1.90025 0.00039 0.00005 0.00001 0.00005 1.90030 A15 1.97105 -0.00057 -0.00211 -0.00651 -0.00863 1.96242 A16 1.87616 0.00025 -0.00256 0.00805 0.00548 1.88164 A17 1.90845 0.00055 -0.00026 0.00637 0.00609 1.91455 A18 1.91521 -0.00031 0.00388 -0.00361 0.00025 1.91546 A19 2.18028 -0.00105 0.00353 -0.00530 -0.00182 2.17846 A20 2.01631 0.00117 -0.00393 0.00682 0.00285 2.01916 A21 2.08657 -0.00012 0.00049 -0.00146 -0.00102 2.08555 A22 2.12963 -0.00042 0.00175 -0.00302 -0.00132 2.12831 A23 2.13412 -0.00100 0.00213 -0.00661 -0.00453 2.12959 A24 2.01942 0.00142 -0.00389 0.00974 0.00580 2.02522 D1 0.00987 -0.00018 0.00128 -0.01003 -0.00876 0.00111 D2 -3.11512 -0.00025 0.00193 -0.01679 -0.01485 -3.12997 D3 -3.13043 0.00001 -0.00146 0.00354 0.00208 -3.12835 D4 0.02777 -0.00005 -0.00081 -0.00321 -0.00402 0.02375 D5 -0.32101 0.00013 0.04598 0.08875 0.13473 -0.18629 D6 -2.38049 -0.00003 0.04651 0.08156 0.12807 -2.25243 D7 1.78605 0.00058 0.04691 0.09293 0.13985 1.92590 D8 2.83665 0.00007 0.04659 0.08224 0.12883 2.96548 D9 0.77717 -0.00009 0.04712 0.07505 0.12217 0.89934 D10 -1.33947 0.00052 0.04752 0.08643 0.13395 -1.20552 D11 -0.98098 0.00011 0.00991 -0.05263 -0.04272 -1.02370 D12 -3.01602 -0.00025 0.01243 -0.06023 -0.04779 -3.06380 D13 1.13527 0.00025 0.00885 -0.05127 -0.04241 1.09286 D14 1.13966 -0.00025 0.01338 -0.05472 -0.04134 1.09832 D15 -0.89537 -0.00060 0.01589 -0.06232 -0.04641 -0.94179 D16 -3.02727 -0.00011 0.01232 -0.05336 -0.04103 -3.06830 D17 -3.10817 0.00011 0.01157 -0.04779 -0.03624 3.13877 D18 1.13997 -0.00024 0.01409 -0.05539 -0.04131 1.09867 D19 -0.99192 0.00025 0.01051 -0.04643 -0.03592 -1.02785 D20 2.09441 -0.00028 -0.12060 -0.08173 -0.20232 1.89210 D21 -1.05535 -0.00014 -0.11422 -0.07382 -0.18804 -1.24339 D22 -2.08289 -0.00062 -0.12103 -0.08611 -0.20715 -2.29004 D23 1.05053 -0.00049 -0.11465 -0.07820 -0.19287 0.85766 D24 -0.02907 -0.00017 -0.12201 -0.07471 -0.19671 -0.22578 D25 3.10435 -0.00004 -0.11563 -0.06680 -0.18243 2.92192 D26 3.13217 0.00027 0.00795 0.00918 0.01713 -3.13389 D27 -0.01544 0.00064 0.00541 0.03019 0.03561 0.02017 D28 -0.00094 0.00012 0.00139 0.00094 0.00232 0.00138 D29 3.13463 0.00049 -0.00115 0.02196 0.02080 -3.12775 Item Value Threshold Converged? Maximum Force 0.002159 0.000450 NO RMS Force 0.000667 0.000300 NO Maximum Displacement 0.522025 0.001800 NO RMS Displacement 0.139599 0.001200 NO Predicted change in Energy=-3.358949D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.812645 1.843090 0.918658 2 1 0 -5.875438 2.902189 0.754198 3 1 0 -6.682570 1.271643 0.649245 4 6 0 -4.740515 1.279891 1.431572 5 1 0 -3.896938 1.892639 1.697958 6 6 0 -4.584249 -0.201087 1.673870 7 1 0 -5.540552 -0.696514 1.541981 8 1 0 -4.257555 -0.375879 2.694016 9 6 0 -3.549747 -0.848876 0.712220 10 1 0 -3.880679 -0.674916 -0.307705 11 1 0 -3.538481 -1.921048 0.879199 12 6 0 -2.163046 -0.290105 0.898377 13 6 0 -1.158851 -0.939994 1.444292 14 1 0 -2.016574 0.719304 0.554121 15 1 0 -0.189356 -0.493573 1.560509 16 1 0 -1.256402 -1.953025 1.790361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073630 0.000000 3 H 1.075130 1.822404 0.000000 4 C 1.315194 2.092543 2.093725 0.000000 5 H 2.068742 2.413366 3.040589 1.076124 0.000000 6 C 2.501591 3.484722 2.760750 1.508782 2.203784 7 H 2.629097 3.699109 2.444346 2.135047 3.070750 8 H 3.239448 4.138378 3.574369 2.137426 2.503667 9 C 3.522783 4.413738 3.783536 2.543038 2.933960 10 H 3.402472 4.231121 3.543366 2.754210 3.258111 11 H 4.397967 5.361027 4.486809 3.463526 3.917023 12 C 4.227351 4.898304 4.788238 3.064723 2.900014 13 C 5.447903 6.122483 6.002909 4.213830 3.947819 14 H 3.975668 4.438001 4.699537 2.916167 2.494163 15 H 6.123181 6.671797 6.790304 4.886189 4.411243 16 H 5.994139 6.781020 6.414354 4.766500 4.665844 6 7 8 9 10 6 C 0.000000 7 H 1.085060 0.000000 8 H 1.085348 1.753873 0.000000 9 C 1.553897 2.162179 2.156904 0.000000 10 H 2.155496 2.485354 3.040032 1.086289 0.000000 11 H 2.164116 2.438658 2.489614 1.085156 1.754619 12 C 2.543922 3.462216 2.760190 1.506592 2.133770 13 C 3.511701 4.389547 3.388511 2.502123 3.247785 14 H 2.948544 3.924133 3.286423 2.198818 2.482233 15 H 4.406074 5.355075 4.224800 3.483973 4.141132 16 H 3.762636 4.471516 3.508690 2.764230 3.594757 11 12 13 14 15 11 H 0.000000 12 C 2.133581 0.000000 13 C 2.635230 1.314834 0.000000 14 H 3.064855 1.076509 2.069145 0.000000 15 H 3.703850 2.091715 1.073647 2.413009 0.000000 16 H 2.457463 2.093548 1.074947 3.040969 1.822475 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.720215 -0.378333 -0.189116 2 1 0 3.323062 -1.256921 -0.320795 3 1 0 3.178029 0.553770 -0.467496 4 6 0 1.499314 -0.437269 0.296337 5 1 0 1.085412 -1.391249 0.573193 6 6 0 0.597366 0.756286 0.492143 7 1 0 1.165076 1.670656 0.354338 8 1 0 0.203220 0.759291 1.503390 9 6 0 -0.599860 0.758076 -0.498433 10 1 0 -0.202517 0.757972 -1.509444 11 1 0 -1.165336 1.674465 -0.364145 12 6 0 -1.505120 -0.431152 -0.308534 13 6 0 -2.713201 -0.380114 0.207918 14 1 0 -1.102933 -1.378768 -0.623401 15 1 0 -3.317070 -1.259622 0.328449 16 1 0 -3.159222 0.545441 0.524025 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8186359 1.6685820 1.5607697 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 216.6927377341 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= 9.97D-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\jl8013\Desktop\compY3\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 -0.015919 0.000815 -0.000416 Ang= -1.83 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=4722833. 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) = -231.691485532 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002314018 0.000773946 -0.000306838 2 1 0.000445416 -0.000067915 0.000014716 3 1 0.000467937 -0.000275551 -0.000150300 4 6 0.001135771 0.000206570 0.000547883 5 1 -0.000218393 -0.000277235 -0.000021269 6 6 -0.000298213 -0.000722125 0.000705010 7 1 0.000049187 0.000578006 -0.000091107 8 1 0.000158717 0.000206903 0.000012022 9 6 -0.001457369 -0.001406262 -0.001555611 10 1 0.000229610 -0.000233822 0.000532629 11 1 0.000201642 0.000395551 0.000294978 12 6 0.000121124 0.002558292 -0.001122010 13 6 0.001966750 -0.001741690 0.000498783 14 1 0.000281690 -0.000425194 0.000445669 15 1 -0.000295829 0.000322205 0.000105370 16 1 -0.000474022 0.000108320 0.000090073 ------------------------------------------------------------------- Cartesian Forces: Max 0.002558292 RMS 0.000828125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001850440 RMS 0.000499887 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=-3.36D-04 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 5.92D-01 DXNew= 2.4000D+00 1.7761D+00 Trust test= 8.43D-01 RLast= 5.92D-01 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00175 0.00239 0.00273 0.01253 0.01261 Eigenvalues --- 0.02660 0.02682 0.02708 0.02823 0.03988 Eigenvalues --- 0.04091 0.05361 0.05415 0.09099 0.09555 Eigenvalues --- 0.12720 0.13187 0.15084 0.15987 0.16000 Eigenvalues --- 0.16002 0.16017 0.16066 0.20911 0.21864 Eigenvalues --- 0.22030 0.24302 0.27534 0.28610 0.32008 Eigenvalues --- 0.36932 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37246 0.37257 0.37850 Eigenvalues --- 0.54030 0.61521 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.52087862D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86194 0.14369 -0.00563 Iteration 1 RMS(Cart)= 0.02177513 RMS(Int)= 0.00013898 Iteration 2 RMS(Cart)= 0.00020115 RMS(Int)= 0.00000566 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02887 -0.00010 0.00001 -0.00036 -0.00036 2.02851 R2 2.03170 -0.00019 0.00014 -0.00075 -0.00061 2.03109 R3 2.48536 0.00150 0.00062 0.00253 0.00315 2.48851 R4 2.03358 -0.00033 0.00012 -0.00106 -0.00094 2.03264 R5 2.85119 0.00039 0.00007 0.00232 0.00239 2.85357 R6 2.05047 -0.00030 0.00003 -0.00106 -0.00103 2.04943 R7 2.05101 0.00003 0.00000 -0.00028 -0.00027 2.05074 R8 2.93644 0.00100 -0.00071 0.00276 0.00205 2.93849 R9 2.05279 -0.00061 0.00016 -0.00207 -0.00191 2.05088 R10 2.05065 -0.00034 0.00014 -0.00127 -0.00114 2.04951 R11 2.84705 0.00178 0.00007 0.00675 0.00681 2.85386 R12 2.48468 0.00185 0.00071 0.00284 0.00355 2.48822 R13 2.03431 -0.00050 0.00006 -0.00132 -0.00126 2.03304 R14 2.02890 -0.00012 0.00003 -0.00049 -0.00046 2.02844 R15 2.03136 -0.00003 0.00011 -0.00028 -0.00017 2.03118 A1 2.02485 0.00055 -0.00081 0.00525 0.00442 2.02926 A2 2.12922 -0.00028 0.00037 -0.00258 -0.00222 2.12699 A3 2.12906 -0.00026 0.00045 -0.00256 -0.00213 2.12693 A4 2.08488 0.00028 0.00012 0.00141 0.00153 2.08640 A5 2.17413 -0.00034 -0.00009 -0.00261 -0.00270 2.17144 A6 2.02413 0.00006 -0.00004 0.00122 0.00118 2.02532 A7 1.91492 -0.00067 0.00021 -0.00518 -0.00497 1.90996 A8 1.91792 -0.00025 -0.00007 0.00001 -0.00005 1.91787 A9 1.95926 0.00089 0.00018 0.00179 0.00197 1.96123 A10 1.88179 0.00024 -0.00083 0.00311 0.00228 1.88407 A11 1.89777 -0.00002 -0.00076 0.00116 0.00041 1.89818 A12 1.89036 -0.00021 0.00122 -0.00076 0.00046 1.89082 A13 1.88755 0.00005 0.00038 0.00249 0.00286 1.89041 A14 1.90030 -0.00017 -0.00001 -0.00299 -0.00301 1.89730 A15 1.96242 0.00030 0.00116 -0.00184 -0.00069 1.96173 A16 1.88164 0.00011 -0.00079 0.00268 0.00189 1.88353 A17 1.91455 0.00005 -0.00085 0.00418 0.00334 1.91789 A18 1.91546 -0.00034 0.00002 -0.00427 -0.00425 1.91121 A19 2.17846 -0.00114 0.00030 -0.00656 -0.00625 2.17221 A20 2.01916 0.00099 -0.00045 0.00648 0.00603 2.02519 A21 2.08555 0.00015 0.00015 0.00004 0.00018 2.08574 A22 2.12831 -0.00015 0.00021 -0.00175 -0.00156 2.12675 A23 2.12959 -0.00036 0.00066 -0.00329 -0.00265 2.12694 A24 2.02522 0.00051 -0.00086 0.00514 0.00427 2.02949 D1 0.00111 0.00015 0.00123 0.00265 0.00388 0.00499 D2 -3.12997 0.00013 0.00208 -0.00011 0.00197 -3.12800 D3 -3.12835 -0.00029 -0.00031 -0.00815 -0.00845 -3.13680 D4 0.02375 -0.00031 0.00054 -0.01090 -0.01036 0.01339 D5 -0.18629 -0.00016 -0.01792 0.00430 -0.01362 -0.19990 D6 -2.25243 0.00009 -0.01699 0.00361 -0.01337 -2.26580 D7 1.92590 -0.00006 -0.01861 0.00338 -0.01523 1.91066 D8 2.96548 -0.00018 -0.01709 0.00163 -0.01546 2.95002 D9 0.89934 0.00007 -0.01617 0.00094 -0.01522 0.88412 D10 -1.20552 -0.00008 -0.01779 0.00071 -0.01708 -1.22260 D11 -1.02370 0.00010 0.00605 0.01281 0.01886 -1.00484 D12 -3.06380 0.00004 0.00678 0.00988 0.01667 -3.04714 D13 1.09286 0.00039 0.00599 0.01859 0.02457 1.11744 D14 1.09832 -0.00017 0.00591 0.00825 0.01416 1.11248 D15 -0.94179 -0.00024 0.00664 0.00532 0.01197 -0.92982 D16 -3.06830 0.00011 0.00585 0.01403 0.01987 -3.04843 D17 3.13877 -0.00001 0.00518 0.01217 0.01734 -3.12707 D18 1.09867 -0.00008 0.00591 0.00924 0.01515 1.11382 D19 -1.02785 0.00028 0.00512 0.01794 0.02306 -1.00479 D20 1.89210 -0.00020 0.02614 -0.01972 0.00642 1.89851 D21 -1.24339 -0.00010 0.02426 -0.01244 0.01183 -1.23156 D22 -2.29004 0.00010 0.02680 -0.01490 0.01190 -2.27813 D23 0.85766 0.00020 0.02492 -0.00762 0.01731 0.87497 D24 -0.22578 0.00006 0.02534 -0.01167 0.01366 -0.21213 D25 2.92192 0.00016 0.02346 -0.00440 0.01907 2.94098 D26 -3.13389 0.00029 -0.00225 0.01186 0.00961 -3.12428 D27 0.02017 -0.00016 -0.00484 0.00167 -0.00317 0.01700 D28 0.00138 0.00019 -0.00030 0.00434 0.00404 0.00543 D29 -3.12775 -0.00026 -0.00289 -0.00585 -0.00874 -3.13649 Item Value Threshold Converged? Maximum Force 0.001850 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.057163 0.001800 NO RMS Displacement 0.021787 0.001200 NO Predicted change in Energy=-4.855919D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.828492 1.835679 0.912833 2 1 0 -5.902654 2.892863 0.742134 3 1 0 -6.684776 1.247938 0.636156 4 6 0 -4.748644 1.289320 1.432016 5 1 0 -3.914614 1.913659 1.699529 6 6 0 -4.576046 -0.190041 1.680896 7 1 0 -5.530908 -0.689980 1.560600 8 1 0 -4.237439 -0.356135 2.698454 9 6 0 -3.547105 -0.837225 0.711157 10 1 0 -3.878378 -0.658084 -0.306681 11 1 0 -3.540234 -1.909149 0.876050 12 6 0 -2.152953 -0.288824 0.901675 13 6 0 -1.154649 -0.960780 1.436081 14 1 0 -1.996388 0.725539 0.579203 15 1 0 -0.182838 -0.523823 1.565878 16 1 0 -1.267482 -1.977218 1.766893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073442 0.000000 3 H 1.074808 1.824479 0.000000 4 C 1.316864 2.092612 2.093732 0.000000 5 H 2.070724 2.414073 3.041011 1.075624 0.000000 6 C 2.502415 3.485033 2.757899 1.510047 2.205310 7 H 2.624331 3.693893 2.437527 2.132159 3.067678 8 H 3.244061 4.141994 3.579885 2.138391 2.500806 9 C 3.519916 4.411703 3.768091 2.546670 2.946065 10 H 3.392493 4.219826 3.521041 2.751874 3.261909 11 H 4.388759 5.353343 4.462386 3.464038 3.928376 12 C 4.245376 4.920248 4.792657 3.083733 2.931032 13 C 5.471634 6.154322 6.008380 4.240256 3.993646 14 H 4.003591 4.470208 4.717747 2.935992 2.519196 15 H 6.153627 6.713315 6.802847 4.914468 4.459297 16 H 6.005865 6.800929 6.405254 4.785489 4.706460 6 7 8 9 10 6 C 0.000000 7 H 1.084514 0.000000 8 H 1.085203 1.754772 0.000000 9 C 1.554979 2.163032 2.158091 0.000000 10 H 2.157838 2.493714 3.041534 1.085278 0.000000 11 H 2.162410 2.432645 2.493813 1.084554 1.754525 12 C 2.547219 3.464922 2.752821 1.510198 2.138590 13 C 3.515670 4.386397 3.385672 2.502924 3.247699 14 H 2.950703 3.931878 3.268570 2.205530 2.498217 15 H 4.407371 5.350653 4.213151 3.485264 4.145060 16 H 3.761382 4.458289 3.509467 2.758776 3.585611 11 12 13 14 15 11 H 0.000000 12 C 2.133227 0.000000 13 C 2.627557 1.316711 0.000000 14 H 3.068087 1.075840 2.070371 0.000000 15 H 3.696904 2.092306 1.073404 2.413171 0.000000 16 H 2.442056 2.093642 1.074855 3.040856 1.824614 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.729970 -0.363260 -0.194161 2 1 0 3.341857 -1.234615 -0.330581 3 1 0 3.167698 0.575203 -0.482074 4 6 0 1.511028 -0.439827 0.298228 5 1 0 1.111429 -1.398383 0.578332 6 6 0 0.595578 0.744261 0.498550 7 1 0 1.159291 1.661875 0.370559 8 1 0 0.195846 0.735287 1.507411 9 6 0 -0.596463 0.746313 -0.499946 10 1 0 -0.196292 0.740323 -1.508735 11 1 0 -1.158137 1.664840 -0.369226 12 6 0 -1.513335 -0.437594 -0.303963 13 6 0 -2.727423 -0.364194 0.200348 14 1 0 -1.117631 -1.394631 -0.595392 15 1 0 -3.338313 -1.236370 0.335692 16 1 0 -3.161870 0.572274 0.499676 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9489806 1.6546793 1.5523518 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 216.4369201293 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000262 0.000107 -0.000055 Ang= 0.03 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=4722833. 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) = -231.691526580 A.U. after 10 cycles NFock= 10 Conv=0.77D-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 0.000604299 -0.000244939 -0.000115169 2 1 0.000014998 0.000002629 0.000045675 3 1 -0.000026632 -0.000003820 0.000204754 4 6 -0.000588739 0.000139315 0.000003232 5 1 0.000026374 0.000035993 0.000030264 6 6 -0.000056859 0.000293347 -0.000130420 7 1 -0.000081407 -0.000019492 -0.000001429 8 1 0.000021353 0.000011234 -0.000019182 9 6 0.000136814 -0.000162910 -0.000102978 10 1 0.000040356 0.000001808 0.000061847 11 1 0.000205974 -0.000064717 0.000013312 12 6 0.000129763 -0.000061291 0.000164662 13 6 -0.000442879 0.000193628 0.000126591 14 1 -0.000044079 -0.000093970 -0.000009334 15 1 0.000050626 -0.000034454 -0.000115659 16 1 0.000010038 0.000007639 -0.000156166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000604299 RMS 0.000172277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000641438 RMS 0.000124010 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= -4.10D-05 DEPred=-4.86D-05 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 7.92D-02 DXNew= 2.9871D+00 2.3770D-01 Trust test= 8.45D-01 RLast= 7.92D-02 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00181 0.00239 0.00290 0.01254 0.01275 Eigenvalues --- 0.02681 0.02685 0.02716 0.03040 0.03945 Eigenvalues --- 0.04262 0.05317 0.05370 0.09157 0.09508 Eigenvalues --- 0.12750 0.12931 0.14523 0.15964 0.16001 Eigenvalues --- 0.16001 0.16035 0.16075 0.20405 0.21594 Eigenvalues --- 0.22003 0.24410 0.28025 0.28793 0.31776 Eigenvalues --- 0.36794 0.37214 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37249 0.37305 0.37763 Eigenvalues --- 0.53969 0.64035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.19643538D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85672 0.16709 -0.08528 0.06147 Iteration 1 RMS(Cart)= 0.00749670 RMS(Int)= 0.00002541 Iteration 2 RMS(Cart)= 0.00003932 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02851 -0.00001 0.00001 -0.00005 -0.00003 2.02848 R2 2.03109 -0.00003 0.00002 -0.00009 -0.00007 2.03102 R3 2.48851 -0.00064 -0.00089 0.00019 -0.00071 2.48781 R4 2.03264 0.00005 0.00002 0.00004 0.00006 2.03270 R5 2.85357 -0.00010 0.00027 -0.00041 -0.00014 2.85343 R6 2.04943 0.00008 0.00016 -0.00002 0.00014 2.04957 R7 2.05074 -0.00001 0.00009 -0.00011 -0.00001 2.05072 R8 2.93849 0.00016 -0.00030 0.00091 0.00061 2.93909 R9 2.05088 -0.00007 0.00021 -0.00045 -0.00024 2.05064 R10 2.04951 0.00007 0.00019 -0.00006 0.00013 2.04964 R11 2.85386 -0.00027 -0.00015 -0.00011 -0.00026 2.85360 R12 2.48822 -0.00043 -0.00101 0.00071 -0.00030 2.48793 R13 2.03304 -0.00009 0.00003 -0.00036 -0.00032 2.03272 R14 2.02844 0.00002 0.00001 0.00001 0.00002 2.02846 R15 2.03118 -0.00006 -0.00002 -0.00010 -0.00011 2.03107 A1 2.02926 0.00006 0.00013 0.00026 0.00039 2.02965 A2 2.12699 -0.00001 0.00003 -0.00011 -0.00008 2.12691 A3 2.12693 -0.00005 -0.00017 -0.00015 -0.00032 2.12661 A4 2.08640 -0.00002 -0.00025 0.00028 0.00003 2.08643 A5 2.17144 0.00003 -0.00011 0.00005 -0.00005 2.17138 A6 2.02532 -0.00001 0.00036 -0.00035 0.00001 2.02532 A7 1.90996 0.00001 0.00015 -0.00013 0.00001 1.90997 A8 1.91787 -0.00004 0.00029 -0.00105 -0.00076 1.91711 A9 1.96123 0.00002 -0.00034 0.00081 0.00048 1.96171 A10 1.88407 0.00001 0.00001 0.00001 0.00003 1.88409 A11 1.89818 0.00003 0.00025 0.00022 0.00048 1.89866 A12 1.89082 -0.00004 -0.00036 0.00012 -0.00024 1.89059 A13 1.89041 0.00002 -0.00062 0.00085 0.00023 1.89064 A14 1.89730 0.00021 0.00042 0.00095 0.00137 1.89867 A15 1.96173 -0.00017 0.00024 -0.00054 -0.00031 1.96142 A16 1.88353 -0.00001 0.00028 0.00012 0.00039 1.88393 A17 1.91789 0.00004 -0.00029 -0.00010 -0.00039 1.91750 A18 1.91121 -0.00008 -0.00002 -0.00122 -0.00124 1.90997 A19 2.17221 -0.00015 0.00028 -0.00118 -0.00089 2.17131 A20 2.02519 0.00003 -0.00016 0.00055 0.00040 2.02558 A21 2.08574 0.00011 -0.00013 0.00065 0.00052 2.08626 A22 2.12675 0.00002 -0.00009 0.00019 0.00009 2.12685 A23 2.12694 -0.00005 -0.00008 -0.00021 -0.00029 2.12666 A24 2.02949 0.00002 0.00016 0.00002 0.00018 2.02967 D1 0.00499 -0.00005 -0.00097 -0.00026 -0.00123 0.00376 D2 -3.12800 -0.00002 -0.00095 0.00189 0.00094 -3.12706 D3 -3.13680 0.00016 0.00150 0.00205 0.00354 -3.13326 D4 0.01339 0.00019 0.00152 0.00420 0.00572 0.01911 D5 -0.19990 -0.00003 -0.00233 -0.00041 -0.00274 -0.20264 D6 -2.26580 -0.00002 -0.00260 0.00028 -0.00232 -2.26812 D7 1.91066 0.00003 -0.00212 0.00031 -0.00181 1.90886 D8 2.95002 0.00000 -0.00230 0.00167 -0.00063 2.94939 D9 0.88412 0.00001 -0.00258 0.00236 -0.00022 0.88390 D10 -1.22260 0.00006 -0.00210 0.00239 0.00030 -1.22230 D11 -1.00484 -0.00001 -0.00533 -0.00018 -0.00551 -1.01036 D12 -3.04714 -0.00012 -0.00555 -0.00131 -0.00686 -3.05399 D13 1.11744 -0.00006 -0.00597 -0.00007 -0.00604 1.11140 D14 1.11248 0.00005 -0.00519 0.00033 -0.00486 1.10762 D15 -0.92982 -0.00007 -0.00541 -0.00079 -0.00620 -0.93602 D16 -3.04843 -0.00001 -0.00583 0.00044 -0.00538 -3.05381 D17 -3.12707 0.00005 -0.00523 0.00054 -0.00470 -3.13176 D18 1.11382 -0.00006 -0.00545 -0.00059 -0.00604 1.10778 D19 -1.00479 0.00000 -0.00587 0.00065 -0.00522 -1.01001 D20 1.89851 0.00010 0.01389 0.00113 0.01502 1.91353 D21 -1.23156 0.00006 0.01242 -0.00041 0.01201 -1.21955 D22 -2.27813 0.00004 0.01306 0.00178 0.01484 -2.26330 D23 0.87497 -0.00001 0.01159 0.00024 0.01183 0.88680 D24 -0.21213 0.00000 0.01322 0.00113 0.01434 -0.19778 D25 2.94098 -0.00004 0.01175 -0.00041 0.01133 2.95232 D26 -3.12428 -0.00013 -0.00226 -0.00252 -0.00479 -3.12907 D27 0.01700 0.00010 0.00042 0.00026 0.00068 0.01768 D28 0.00543 -0.00009 -0.00075 -0.00093 -0.00168 0.00374 D29 -3.13649 0.00015 0.00193 0.00185 0.00379 -3.13270 Item Value Threshold Converged? Maximum Force 0.000641 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.029488 0.001800 NO RMS Displacement 0.007503 0.001200 NO Predicted change in Energy=-4.276048D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.825569 1.836657 0.908221 2 1 0 -5.897487 2.893885 0.736938 3 1 0 -6.682550 1.250151 0.631232 4 6 0 -4.749449 1.289290 1.433102 5 1 0 -3.915625 1.912557 1.703869 6 6 0 -4.579556 -0.190289 1.682102 7 1 0 -5.534762 -0.688990 1.558781 8 1 0 -4.244659 -0.356297 2.700893 9 6 0 -3.547453 -0.839104 0.716304 10 1 0 -3.877072 -0.664459 -0.302718 11 1 0 -3.536745 -1.910472 0.885014 12 6 0 -2.155132 -0.286526 0.907053 13 6 0 -1.152713 -0.960196 1.431113 14 1 0 -2.003104 0.730551 0.591610 15 1 0 -0.180824 -0.522545 1.558073 16 1 0 -1.260900 -1.980473 1.751289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073425 0.000000 3 H 1.074769 1.824654 0.000000 4 C 1.316490 2.092215 2.093181 0.000000 5 H 2.070435 2.413656 3.040593 1.075657 0.000000 6 C 2.501990 3.484596 2.757133 1.509973 2.205275 7 H 2.624250 3.693777 2.436807 2.132159 3.067687 8 H 3.243763 4.141575 3.578755 2.137771 2.500004 9 C 3.519424 4.411156 3.768429 2.547283 2.946604 10 H 3.393905 4.221940 3.522598 2.755221 3.266326 11 H 4.390926 5.355079 4.466545 3.465476 3.928056 12 C 4.240285 4.914181 4.789047 3.080650 2.927494 13 C 5.470958 6.152130 6.008705 4.242251 3.995096 14 H 3.991861 4.457281 4.708373 2.926211 2.508385 15 H 6.152340 6.710178 6.802494 4.916370 4.460910 16 H 6.009780 6.803398 6.409817 4.791927 4.712271 6 7 8 9 10 6 C 0.000000 7 H 1.084588 0.000000 8 H 1.085196 1.754842 0.000000 9 C 1.555301 2.163723 2.158192 0.000000 10 H 2.158201 2.492733 3.041671 1.085153 0.000000 11 H 2.163754 2.436812 2.492793 1.084622 1.754730 12 C 2.547115 3.465347 2.754788 1.510062 2.138097 13 C 3.521222 4.392290 3.396641 2.502078 3.242802 14 H 2.945374 3.927229 3.264183 2.205535 2.501526 15 H 4.413005 5.356525 4.224740 3.484677 4.140644 16 H 3.771342 4.468880 3.527395 2.757216 3.577037 11 12 13 14 15 11 H 0.000000 12 C 2.132262 0.000000 13 C 2.623902 1.316553 0.000000 14 H 3.068085 1.075669 2.070400 0.000000 15 H 3.693448 2.092229 1.073417 2.413504 0.000000 16 H 2.436146 2.093285 1.074795 3.040621 1.824678 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.727846 -0.365921 -0.198113 2 1 0 3.337927 -1.238763 -0.332981 3 1 0 3.166747 0.571169 -0.488556 4 6 0 1.511429 -0.438462 0.300096 5 1 0 1.111448 -1.395262 0.585734 6 6 0 0.598072 0.747615 0.497625 7 1 0 1.162718 1.664003 0.364444 8 1 0 0.201491 0.742935 1.507749 9 6 0 -0.597568 0.747000 -0.497065 10 1 0 -0.201056 0.741555 -1.507167 11 1 0 -1.162417 1.663437 -0.364802 12 6 0 -1.510634 -0.439134 -0.297853 13 6 0 -2.728913 -0.365523 0.195795 14 1 0 -1.109715 -1.396653 -0.579783 15 1 0 -3.339376 -1.238125 0.330426 16 1 0 -3.169159 0.572260 0.482029 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9453263 1.6555549 1.5519554 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 216.4512112204 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000885 -0.000106 -0.000023 Ang= 0.10 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=4722833. 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) = -231.691529987 A.U. after 9 cycles NFock= 9 Conv=0.86D-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 0.000080364 -0.000005192 0.000126632 2 1 -0.000017129 0.000005156 0.000005389 3 1 0.000012752 -0.000001505 -0.000044222 4 6 -0.000053536 -0.000058037 -0.000194522 5 1 -0.000002427 0.000016870 0.000009708 6 6 -0.000027164 0.000086122 0.000049695 7 1 -0.000004797 -0.000032919 -0.000007891 8 1 0.000023353 -0.000064531 0.000003754 9 6 0.000111476 0.000089127 0.000103521 10 1 -0.000035941 0.000044318 -0.000033910 11 1 -0.000016646 0.000008256 0.000018326 12 6 0.000072173 -0.000215994 0.000026715 13 6 -0.000113157 0.000083652 -0.000156638 14 1 -0.000028912 0.000005800 0.000012211 15 1 0.000004910 0.000004653 0.000046913 16 1 -0.000005320 0.000034223 0.000034319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215994 RMS 0.000068419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179182 RMS 0.000039253 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= -3.41D-06 DEPred=-4.28D-06 R= 7.97D-01 TightC=F SS= 1.41D+00 RLast= 3.83D-02 DXNew= 2.9871D+00 1.1493D-01 Trust test= 7.97D-01 RLast= 3.83D-02 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00175 0.00241 0.00286 0.01257 0.01325 Eigenvalues --- 0.02679 0.02685 0.02723 0.03476 0.03962 Eigenvalues --- 0.04373 0.05332 0.05375 0.09114 0.09779 Eigenvalues --- 0.12823 0.12946 0.14815 0.15933 0.16001 Eigenvalues --- 0.16001 0.16031 0.16069 0.20797 0.21680 Eigenvalues --- 0.22160 0.24590 0.27877 0.28758 0.31945 Eigenvalues --- 0.36852 0.37163 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37248 0.37263 0.37285 0.37743 Eigenvalues --- 0.54126 0.62437 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.36143252D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.66800 0.27786 0.06526 -0.02770 0.01658 Iteration 1 RMS(Cart)= 0.00165230 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02848 0.00001 0.00002 0.00000 0.00002 2.02850 R2 2.03102 0.00000 0.00003 -0.00002 0.00001 2.03103 R3 2.48781 -0.00010 -0.00008 -0.00010 -0.00018 2.48763 R4 2.03270 0.00001 0.00000 0.00004 0.00004 2.03273 R5 2.85343 -0.00003 0.00008 -0.00023 -0.00015 2.85329 R6 2.04957 0.00002 0.00001 0.00005 0.00006 2.04963 R7 2.05072 0.00002 0.00003 0.00002 0.00005 2.05078 R8 2.93909 -0.00006 -0.00029 0.00016 -0.00013 2.93896 R9 2.05064 0.00005 0.00016 -0.00005 0.00011 2.05075 R10 2.04964 -0.00001 0.00002 -0.00001 0.00001 2.04965 R11 2.85360 -0.00010 -0.00006 -0.00029 -0.00035 2.85325 R12 2.48793 -0.00018 -0.00025 -0.00002 -0.00027 2.48765 R13 2.03272 0.00000 0.00013 -0.00012 0.00001 2.03273 R14 2.02846 0.00001 0.00000 0.00003 0.00003 2.02849 R15 2.03107 -0.00002 0.00003 -0.00006 -0.00003 2.03104 A1 2.02965 -0.00001 -0.00014 0.00000 -0.00013 2.02952 A2 2.12691 0.00001 0.00006 0.00003 0.00009 2.12700 A3 2.12661 0.00000 0.00008 -0.00004 0.00004 2.12666 A4 2.08643 -0.00003 -0.00010 -0.00001 -0.00012 2.08631 A5 2.17138 0.00004 0.00004 0.00019 0.00022 2.17160 A6 2.02532 -0.00001 0.00008 -0.00017 -0.00009 2.02523 A7 1.90997 0.00003 0.00011 0.00009 0.00020 1.91017 A8 1.91711 0.00007 0.00033 0.00005 0.00039 1.91750 A9 1.96171 -0.00006 -0.00029 0.00012 -0.00017 1.96154 A10 1.88409 -0.00001 -0.00001 -0.00002 -0.00004 1.88406 A11 1.89866 0.00000 -0.00007 -0.00008 -0.00015 1.89851 A12 1.89059 -0.00003 -0.00007 -0.00016 -0.00023 1.89035 A13 1.89064 -0.00004 -0.00030 0.00006 -0.00024 1.89040 A14 1.89867 -0.00004 -0.00029 0.00017 -0.00013 1.89854 A15 1.96142 0.00006 0.00014 0.00000 0.00013 1.96155 A16 1.88393 0.00002 -0.00006 0.00018 0.00012 1.88405 A17 1.91750 -0.00001 0.00003 -0.00006 -0.00003 1.91747 A18 1.90997 0.00000 0.00047 -0.00033 0.00014 1.91011 A19 2.17131 0.00006 0.00046 -0.00020 0.00027 2.17158 A20 2.02558 -0.00006 -0.00025 -0.00004 -0.00029 2.02529 A21 2.08626 -0.00001 -0.00022 0.00023 0.00002 2.08628 A22 2.12685 0.00002 -0.00004 0.00016 0.00012 2.12697 A23 2.12666 -0.00001 0.00009 -0.00007 0.00002 2.12668 A24 2.02967 -0.00001 -0.00006 -0.00008 -0.00014 2.02954 D1 0.00376 0.00000 0.00005 0.00040 0.00044 0.00420 D2 -3.12706 -0.00002 -0.00067 -0.00039 -0.00106 -3.12812 D3 -3.13326 -0.00002 -0.00063 0.00051 -0.00012 -3.13338 D4 0.01911 -0.00005 -0.00135 -0.00027 -0.00162 0.01749 D5 -0.20264 0.00003 0.00113 0.00001 0.00114 -0.20150 D6 -2.26812 -0.00001 0.00088 -0.00004 0.00084 -2.26729 D7 1.90886 0.00002 0.00092 0.00005 0.00097 1.90983 D8 2.94939 0.00001 0.00044 -0.00075 -0.00031 2.94907 D9 0.88390 -0.00004 0.00019 -0.00080 -0.00062 0.88329 D10 -1.22230 -0.00001 0.00023 -0.00071 -0.00048 -1.22278 D11 -1.01036 0.00001 -0.00010 -0.00035 -0.00045 -1.01081 D12 -3.05399 0.00002 0.00030 -0.00069 -0.00040 -3.05439 D13 1.11140 0.00001 -0.00019 -0.00038 -0.00057 1.11083 D14 1.10762 0.00000 -0.00020 -0.00022 -0.00042 1.10720 D15 -0.93602 0.00002 0.00020 -0.00056 -0.00036 -0.93638 D16 -3.05381 0.00000 -0.00029 -0.00025 -0.00054 -3.05435 D17 -3.13176 -0.00002 -0.00029 -0.00038 -0.00067 -3.13244 D18 1.10778 -0.00001 0.00011 -0.00072 -0.00062 1.10717 D19 -1.01001 -0.00002 -0.00038 -0.00041 -0.00079 -1.01080 D20 1.91353 -0.00002 -0.00229 -0.00042 -0.00271 1.91082 D21 -1.21955 0.00001 -0.00171 0.00017 -0.00153 -1.22108 D22 -2.26330 -0.00003 -0.00256 -0.00039 -0.00295 -2.26625 D23 0.88680 -0.00001 -0.00198 0.00021 -0.00177 0.88503 D24 -0.19778 -0.00001 -0.00233 -0.00040 -0.00273 -0.20052 D25 2.95232 0.00001 -0.00175 0.00020 -0.00155 2.95076 D26 -3.12907 0.00005 0.00091 0.00058 0.00149 -3.12758 D27 0.01768 -0.00003 0.00010 -0.00029 -0.00018 0.01749 D28 0.00374 0.00003 0.00030 -0.00004 0.00027 0.00401 D29 -3.13270 -0.00005 -0.00050 -0.00090 -0.00141 -3.13410 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.006739 0.001800 NO RMS Displacement 0.001653 0.001200 NO Predicted change in Energy=-4.175386D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.824976 1.836933 0.909137 2 1 0 -5.896797 2.894339 0.738864 3 1 0 -6.682119 1.250897 0.631628 4 6 0 -4.748764 1.288808 1.432804 5 1 0 -3.914812 1.911751 1.703998 6 6 0 -4.579347 -0.190777 1.681612 7 1 0 -5.534639 -0.689369 1.558230 8 1 0 -4.244238 -0.357417 2.700260 9 6 0 -3.547587 -0.839577 0.715550 10 1 0 -3.877794 -0.664881 -0.303336 11 1 0 -3.536901 -1.910930 0.884391 12 6 0 -2.155366 -0.286981 0.905504 13 6 0 -1.153319 -0.959199 1.431773 14 1 0 -2.003456 0.729595 0.588370 15 1 0 -0.181758 -0.520931 1.559231 16 1 0 -1.261726 -1.978519 1.754855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073434 0.000000 3 H 1.074776 1.824592 0.000000 4 C 1.316397 2.092191 2.093127 0.000000 5 H 2.070297 2.413551 3.040509 1.075677 0.000000 6 C 2.501983 3.484594 2.757271 1.509894 2.205161 7 H 2.624465 3.693979 2.437198 2.132255 3.067721 8 H 3.243768 4.141491 3.578991 2.138001 2.500037 9 C 3.519614 4.411515 3.768609 2.547019 2.946471 10 H 3.394213 4.222630 3.522585 2.754937 3.266466 11 H 4.391171 5.355455 4.466927 3.465212 3.927782 12 C 4.239937 4.913947 4.788692 3.080077 2.927058 13 C 5.469541 6.150647 6.007694 4.240373 3.992782 14 H 3.991629 4.457226 4.707815 2.926176 2.509064 15 H 6.150452 6.708110 6.801068 4.914132 4.458093 16 H 6.008008 6.801534 6.408700 4.789424 4.709104 6 7 8 9 10 6 C 0.000000 7 H 1.084619 0.000000 8 H 1.085224 1.754867 0.000000 9 C 1.555232 2.163573 2.157980 0.000000 10 H 2.158001 2.492220 3.041448 1.085211 0.000000 11 H 2.163604 2.436643 2.492210 1.084628 1.754862 12 C 2.547014 3.465177 2.754904 1.509876 2.137957 13 C 3.520022 4.391442 3.394846 2.501960 3.243453 14 H 2.945756 3.927256 3.265391 2.205180 2.500569 15 H 4.411663 5.355531 4.222846 3.484558 4.141324 16 H 3.769349 4.467477 3.523796 2.757264 3.578492 11 12 13 14 15 11 H 0.000000 12 C 2.132204 0.000000 13 C 2.624286 1.316409 0.000000 14 H 3.067810 1.075676 2.070287 0.000000 15 H 3.693845 2.092181 1.073432 2.413498 0.000000 16 H 2.436944 2.093153 1.074778 3.040515 1.824600 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.727538 -0.366280 -0.197359 2 1 0 3.337626 -1.239219 -0.331639 3 1 0 3.166781 0.570622 -0.487914 4 6 0 1.510715 -0.438516 0.299655 5 1 0 1.110498 -1.395234 0.585307 6 6 0 0.597736 0.747687 0.497580 7 1 0 1.162472 1.664104 0.364716 8 1 0 0.200715 0.742971 1.507561 9 6 0 -0.597657 0.747630 -0.497297 10 1 0 -0.200682 0.742912 -1.507283 11 1 0 -1.162508 1.663990 -0.364459 12 6 0 -1.510555 -0.438608 -0.299348 13 6 0 -2.727792 -0.366257 0.196668 14 1 0 -1.109737 -1.395539 -0.583436 15 1 0 -3.337630 -1.239289 0.331467 16 1 0 -3.167441 0.570748 0.486284 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9381034 1.6562938 1.5525905 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 216.4675690938 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000186 0.000007 -0.000012 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722833. 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) = -231.691530329 A.U. after 8 cycles NFock= 8 Conv=0.70D-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 -0.000016132 0.000015690 -0.000004101 2 1 0.000002430 -0.000001750 -0.000004954 3 1 0.000000825 -0.000001759 -0.000006494 4 6 -0.000001219 -0.000021067 0.000043251 5 1 0.000005271 0.000002239 -0.000015071 6 6 -0.000003788 0.000017766 -0.000001270 7 1 0.000003767 -0.000004515 -0.000002981 8 1 0.000000232 -0.000000424 -0.000002063 9 6 0.000032500 -0.000011419 -0.000015634 10 1 -0.000013316 0.000004661 -0.000005584 11 1 -0.000010265 0.000005634 -0.000000572 12 6 -0.000014336 -0.000004470 0.000031386 13 6 0.000004671 0.000013716 0.000026298 14 1 0.000001856 -0.000004778 -0.000019870 15 1 0.000004493 -0.000006002 -0.000009310 16 1 0.000003013 -0.000003522 -0.000013029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043251 RMS 0.000013090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021786 RMS 0.000006849 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= -3.42D-07 DEPred=-4.18D-07 R= 8.18D-01 Trust test= 8.18D-01 RLast= 6.86D-03 DXMaxT set to 1.78D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00172 0.00238 0.00296 0.01257 0.01542 Eigenvalues --- 0.02682 0.02697 0.02780 0.03823 0.03972 Eigenvalues --- 0.04470 0.05329 0.05367 0.09196 0.09483 Eigenvalues --- 0.12832 0.12919 0.14671 0.15906 0.15996 Eigenvalues --- 0.16001 0.16015 0.16050 0.20510 0.21663 Eigenvalues --- 0.22405 0.24507 0.27824 0.28843 0.32340 Eigenvalues --- 0.36809 0.37177 0.37213 0.37227 0.37230 Eigenvalues --- 0.37230 0.37235 0.37260 0.37293 0.37715 Eigenvalues --- 0.54038 0.65174 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.18291681D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.71382 0.20808 0.06333 0.01772 -0.00295 Iteration 1 RMS(Cart)= 0.00055685 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02850 0.00000 0.00000 0.00000 0.00000 2.02849 R2 2.03103 0.00000 0.00001 0.00000 0.00000 2.03104 R3 2.48763 0.00002 0.00005 -0.00003 0.00002 2.48765 R4 2.03273 0.00000 0.00000 0.00001 0.00001 2.03274 R5 2.85329 -0.00001 0.00002 -0.00005 -0.00004 2.85325 R6 2.04963 0.00000 -0.00001 0.00001 0.00000 2.04964 R7 2.05078 0.00000 -0.00001 0.00001 0.00000 2.05078 R8 2.93896 0.00001 -0.00002 0.00005 0.00003 2.93899 R9 2.05075 0.00001 0.00001 0.00001 0.00003 2.05078 R10 2.04965 -0.00001 0.00000 -0.00001 -0.00001 2.04964 R11 2.85325 0.00000 0.00002 -0.00005 -0.00004 2.85322 R12 2.48765 0.00001 0.00003 -0.00004 -0.00001 2.48764 R13 2.03273 0.00000 0.00004 -0.00003 0.00001 2.03274 R14 2.02849 0.00000 0.00000 0.00001 0.00000 2.02850 R15 2.03104 0.00000 0.00002 -0.00002 0.00000 2.03103 A1 2.02952 0.00000 -0.00004 0.00003 -0.00001 2.02951 A2 2.12700 0.00000 0.00001 0.00000 0.00000 2.12700 A3 2.12666 0.00000 0.00004 -0.00003 0.00001 2.12666 A4 2.08631 -0.00001 0.00001 -0.00004 -0.00004 2.08628 A5 2.17160 0.00001 -0.00002 0.00006 0.00004 2.17164 A6 2.02523 0.00000 0.00001 -0.00002 -0.00001 2.02523 A7 1.91017 0.00000 0.00001 0.00001 0.00003 1.91019 A8 1.91750 0.00000 -0.00005 0.00010 0.00005 1.91754 A9 1.96154 0.00001 -0.00002 0.00004 0.00002 1.96156 A10 1.88406 0.00000 -0.00001 0.00002 0.00001 1.88407 A11 1.89851 -0.00001 0.00002 -0.00008 -0.00006 1.89844 A12 1.89035 0.00000 0.00005 -0.00009 -0.00004 1.89032 A13 1.89040 -0.00001 0.00000 -0.00007 -0.00007 1.89033 A14 1.89854 -0.00001 -0.00003 -0.00006 -0.00009 1.89845 A15 1.96155 0.00000 -0.00003 0.00003 0.00000 1.96155 A16 1.88405 0.00000 -0.00008 0.00009 0.00001 1.88407 A17 1.91747 0.00001 0.00001 0.00007 0.00007 1.91754 A18 1.91011 0.00000 0.00012 -0.00005 0.00007 1.91018 A19 2.17158 0.00001 0.00008 -0.00001 0.00007 2.17165 A20 2.02529 -0.00001 -0.00003 -0.00003 -0.00006 2.02523 A21 2.08628 0.00000 -0.00005 0.00005 0.00000 2.08627 A22 2.12697 0.00000 -0.00002 0.00005 0.00003 2.12699 A23 2.12668 0.00000 0.00004 -0.00006 -0.00002 2.12666 A24 2.02954 0.00000 -0.00002 0.00001 -0.00001 2.02952 D1 0.00420 0.00000 -0.00011 -0.00005 -0.00016 0.00404 D2 -3.12812 0.00001 0.00016 0.00017 0.00033 -3.12779 D3 -3.13338 -0.00001 -0.00011 -0.00039 -0.00050 -3.13388 D4 0.01749 0.00000 0.00016 -0.00017 -0.00001 0.01748 D5 -0.20150 0.00000 0.00049 -0.00044 0.00005 -0.20145 D6 -2.26729 0.00000 0.00052 -0.00052 -0.00001 -2.26729 D7 1.90983 -0.00001 0.00050 -0.00050 0.00000 1.90982 D8 2.94907 0.00001 0.00075 -0.00023 0.00052 2.94959 D9 0.88329 0.00001 0.00078 -0.00031 0.00046 0.88375 D10 -1.22278 0.00000 0.00076 -0.00029 0.00047 -1.22232 D11 -1.01081 0.00000 0.00016 -0.00002 0.00013 -1.01067 D12 -3.05439 0.00000 0.00026 -0.00006 0.00020 -3.05419 D13 1.11083 0.00000 0.00015 0.00003 0.00018 1.11100 D14 1.10720 0.00000 0.00017 -0.00003 0.00014 1.10734 D15 -0.93638 0.00001 0.00027 -0.00007 0.00021 -0.93618 D16 -3.05435 0.00000 0.00016 0.00002 0.00018 -3.05417 D17 -3.13244 -0.00001 0.00020 -0.00011 0.00009 -3.13235 D18 1.10717 0.00000 0.00030 -0.00014 0.00016 1.10732 D19 -1.01080 0.00000 0.00019 -0.00006 0.00013 -1.01067 D20 1.91082 0.00000 -0.00109 0.00004 -0.00105 1.90977 D21 -1.22108 -0.00001 -0.00123 -0.00027 -0.00150 -1.22258 D22 -2.26625 0.00000 -0.00110 0.00001 -0.00109 -2.26734 D23 0.88503 -0.00001 -0.00124 -0.00030 -0.00154 0.88349 D24 -0.20052 0.00001 -0.00112 0.00013 -0.00099 -0.20150 D25 2.95076 0.00000 -0.00126 -0.00018 -0.00144 2.94932 D26 -3.12758 -0.00002 -0.00014 -0.00024 -0.00039 -3.12796 D27 0.01749 0.00001 0.00015 -0.00009 0.00006 0.01756 D28 0.00401 0.00000 0.00000 0.00008 0.00008 0.00409 D29 -3.13410 0.00002 0.00030 0.00023 0.00053 -3.13357 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002501 0.001800 NO RMS Displacement 0.000557 0.001200 YES Predicted change in Energy=-3.992425D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.825065 1.836926 0.909518 2 1 0 -5.896816 2.894324 0.739160 3 1 0 -6.682228 1.250922 0.631997 4 6 0 -4.748772 1.288732 1.432970 5 1 0 -3.914644 1.911626 1.703746 6 6 0 -4.579239 -0.190862 1.681524 7 1 0 -5.534496 -0.689522 1.558140 8 1 0 -4.243991 -0.357689 2.700096 9 6 0 -3.547558 -0.839485 0.715238 10 1 0 -3.877889 -0.664503 -0.303572 11 1 0 -3.537018 -1.910868 0.883849 12 6 0 -2.155310 -0.287033 0.905269 13 6 0 -1.153522 -0.958997 1.432341 14 1 0 -2.003048 0.729154 0.587046 15 1 0 -0.181838 -0.520902 1.559478 16 1 0 -1.262165 -1.978083 1.756071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073433 0.000000 3 H 1.074778 1.824589 0.000000 4 C 1.316406 2.092201 2.093141 0.000000 5 H 2.070287 2.413530 3.040509 1.075680 0.000000 6 C 2.502000 3.484599 2.757320 1.509873 2.205139 7 H 2.624516 3.694044 2.437285 2.132257 3.067751 8 H 3.243810 4.141580 3.579059 2.138016 2.500195 9 C 3.519654 4.411453 3.768672 2.547030 2.946271 10 H 3.394147 4.222393 3.522565 2.754840 3.266056 11 H 4.391103 5.355320 4.466844 3.465158 3.927632 12 C 4.240085 4.914009 4.788838 3.080186 2.926930 13 C 5.469355 6.150400 6.007569 4.240060 3.992234 14 H 3.992363 4.457861 4.708396 2.927066 2.509872 15 H 6.150432 6.708030 6.801077 4.914027 4.457784 16 H 6.007579 6.801063 6.408362 4.788831 4.708314 6 7 8 9 10 6 C 0.000000 7 H 1.084620 0.000000 8 H 1.085224 1.754873 0.000000 9 C 1.555245 2.163537 2.157963 0.000000 10 H 2.157971 2.492177 3.041412 1.085225 0.000000 11 H 2.163546 2.436447 2.492173 1.084621 1.754876 12 C 2.547008 3.465131 2.754810 1.509857 2.138004 13 C 3.519611 4.391056 3.394079 2.501985 3.243810 14 H 2.946366 3.927695 3.266195 2.205124 2.500103 15 H 4.411458 5.355313 4.222408 3.484581 4.141543 16 H 3.768647 4.466808 3.522520 2.757310 3.579055 11 12 13 14 15 11 H 0.000000 12 C 2.132233 0.000000 13 C 2.624492 1.316404 0.000000 14 H 3.067715 1.075680 2.070283 0.000000 15 H 3.694011 2.092194 1.073434 2.413518 0.000000 16 H 2.437262 2.093137 1.074775 3.040504 1.824591 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.727580 -0.366265 -0.197069 2 1 0 3.337583 -1.239232 -0.331545 3 1 0 3.166882 0.570646 -0.487515 4 6 0 1.510653 -0.438520 0.299714 5 1 0 1.110245 -1.395324 0.584821 6 6 0 0.597607 0.747623 0.497533 7 1 0 1.162302 1.664083 0.364783 8 1 0 0.200369 0.742875 1.507429 9 6 0 -0.597620 0.747607 -0.497564 10 1 0 -0.200390 0.742829 -1.507464 11 1 0 -1.162332 1.664060 -0.364840 12 6 0 -1.510647 -0.438521 -0.299698 13 6 0 -2.727551 -0.366267 0.197137 14 1 0 -1.110329 -1.395302 -0.585010 15 1 0 -3.337597 -1.239222 0.331497 16 1 0 -3.166869 0.570651 0.487528 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9369867 1.6563437 1.5526923 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 216.4682439184 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 0.000005 0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722833. 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) = -231.691530354 A.U. after 7 cycles NFock= 7 Conv=0.75D-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 -0.000003427 0.000002114 -0.000017746 2 1 0.000000566 -0.000000634 0.000003198 3 1 -0.000003892 -0.000000048 0.000008398 4 6 0.000011779 -0.000007512 0.000002578 5 1 -0.000001142 0.000001516 0.000005588 6 6 -0.000011933 0.000005353 0.000007272 7 1 -0.000000333 0.000000014 0.000001361 8 1 -0.000001898 0.000002445 -0.000001322 9 6 0.000004418 -0.000007135 -0.000004196 10 1 0.000003301 -0.000000603 0.000002252 11 1 -0.000003319 0.000000381 -0.000000257 12 6 -0.000001215 0.000006146 -0.000020346 13 6 0.000011344 -0.000004768 0.000002784 14 1 -0.000000690 0.000003952 0.000005535 15 1 -0.000002465 0.000000725 0.000002522 16 1 -0.000001094 -0.000001947 0.000002378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020346 RMS 0.000005951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013965 RMS 0.000003486 Search for a local minimum. Step number 9 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 9 DE= -2.57D-08 DEPred=-3.99D-08 R= 6.44D-01 Trust test= 6.44D-01 RLast= 3.43D-03 DXMaxT set to 1.78D+00 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00162 0.00240 0.00299 0.01264 0.01705 Eigenvalues --- 0.02679 0.02733 0.03383 0.03916 0.04163 Eigenvalues --- 0.04441 0.05339 0.05386 0.09175 0.09516 Eigenvalues --- 0.12825 0.12929 0.14845 0.15863 0.15980 Eigenvalues --- 0.16001 0.16022 0.16056 0.20652 0.21622 Eigenvalues --- 0.22422 0.24817 0.27604 0.28905 0.32335 Eigenvalues --- 0.36846 0.37165 0.37201 0.37227 0.37230 Eigenvalues --- 0.37231 0.37249 0.37285 0.37290 0.37749 Eigenvalues --- 0.54129 0.65924 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.11326105D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.68409 0.24656 0.05026 0.01487 0.00422 Iteration 1 RMS(Cart)= 0.00006526 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R2 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 R3 2.48765 0.00001 0.00001 0.00001 0.00002 2.48766 R4 2.03274 0.00000 0.00000 0.00000 0.00000 2.03274 R5 2.85325 -0.00001 0.00002 -0.00003 -0.00001 2.85323 R6 2.04964 0.00000 0.00000 0.00000 0.00000 2.04963 R7 2.05078 0.00000 0.00000 0.00000 0.00000 2.05077 R8 2.93899 0.00001 -0.00002 0.00006 0.00004 2.93902 R9 2.05078 0.00000 0.00000 0.00000 0.00000 2.05077 R10 2.04964 0.00000 0.00001 -0.00001 0.00000 2.04963 R11 2.85322 0.00001 0.00001 0.00001 0.00002 2.85323 R12 2.48764 0.00001 0.00001 0.00001 0.00002 2.48766 R13 2.03274 0.00000 0.00001 0.00000 0.00000 2.03274 R14 2.02850 0.00000 0.00000 0.00000 0.00000 2.02849 R15 2.03103 0.00000 0.00001 0.00000 0.00001 2.03104 A1 2.02951 0.00000 -0.00001 0.00002 0.00001 2.02952 A2 2.12700 0.00000 0.00000 -0.00001 -0.00001 2.12700 A3 2.12666 0.00000 0.00001 -0.00001 0.00000 2.12666 A4 2.08628 0.00000 0.00001 -0.00001 0.00000 2.08628 A5 2.17164 0.00000 -0.00002 0.00001 -0.00001 2.17164 A6 2.02523 0.00000 0.00000 0.00000 0.00001 2.02523 A7 1.91019 0.00000 0.00000 0.00001 0.00001 1.91020 A8 1.91754 0.00000 -0.00003 0.00001 -0.00002 1.91752 A9 1.96156 0.00000 -0.00001 0.00000 -0.00001 1.96155 A10 1.88407 0.00000 -0.00001 0.00001 0.00000 1.88406 A11 1.89844 0.00000 0.00002 -0.00001 0.00001 1.89845 A12 1.89032 0.00000 0.00003 -0.00002 0.00001 1.89033 A13 1.89033 0.00000 0.00002 -0.00002 0.00000 1.89033 A14 1.89845 0.00000 0.00002 -0.00003 -0.00001 1.89844 A15 1.96155 0.00000 0.00000 0.00000 0.00000 1.96156 A16 1.88407 0.00000 -0.00003 0.00002 -0.00001 1.88406 A17 1.91754 0.00000 -0.00003 0.00001 -0.00001 1.91753 A18 1.91018 0.00000 0.00001 0.00002 0.00003 1.91021 A19 2.17165 0.00000 0.00000 -0.00001 0.00000 2.17164 A20 2.02523 0.00000 0.00001 0.00000 0.00000 2.02523 A21 2.08627 0.00000 -0.00001 0.00001 0.00000 2.08627 A22 2.12699 0.00000 -0.00001 0.00001 0.00000 2.12699 A23 2.12666 0.00000 0.00002 -0.00002 0.00000 2.12666 A24 2.02952 0.00000 -0.00001 0.00001 0.00000 2.02953 D1 0.00404 0.00000 0.00003 -0.00005 -0.00002 0.00402 D2 -3.12779 0.00000 -0.00006 -0.00001 -0.00007 -3.12786 D3 -3.13388 0.00001 0.00013 0.00008 0.00021 -3.13366 D4 0.01748 0.00001 0.00005 0.00012 0.00017 0.01765 D5 -0.20145 0.00000 0.00002 0.00003 0.00004 -0.20141 D6 -2.26729 0.00000 0.00004 0.00001 0.00005 -2.26724 D7 1.90982 0.00000 0.00003 0.00002 0.00006 1.90988 D8 2.94959 0.00000 -0.00006 0.00006 0.00000 2.94959 D9 0.88375 0.00000 -0.00004 0.00004 0.00001 0.88376 D10 -1.22232 0.00000 -0.00005 0.00006 0.00001 -1.22231 D11 -1.01067 0.00000 0.00001 -0.00001 0.00000 -1.01067 D12 -3.05419 0.00000 0.00002 -0.00001 0.00002 -3.05417 D13 1.11100 0.00000 0.00000 -0.00001 -0.00002 1.11099 D14 1.10734 0.00000 0.00002 -0.00001 0.00001 1.10735 D15 -0.93618 0.00000 0.00003 0.00000 0.00003 -0.93615 D16 -3.05417 0.00000 0.00000 0.00000 0.00000 -3.05417 D17 -3.13235 0.00000 0.00003 -0.00001 0.00002 -3.13233 D18 1.10732 0.00000 0.00004 -0.00001 0.00003 1.10736 D19 -1.01067 0.00000 0.00002 -0.00001 0.00000 -1.01067 D20 1.90977 0.00000 0.00021 -0.00025 -0.00004 1.90973 D21 -1.22258 0.00000 0.00030 -0.00015 0.00015 -1.22243 D22 -2.26734 0.00000 0.00022 -0.00027 -0.00005 -2.26739 D23 0.88349 0.00000 0.00031 -0.00017 0.00014 0.88363 D24 -0.20150 0.00000 0.00017 -0.00022 -0.00005 -0.20155 D25 2.94932 0.00000 0.00027 -0.00012 0.00014 2.94947 D26 -3.12796 0.00001 0.00007 0.00008 0.00015 -3.12782 D27 0.01756 0.00000 -0.00001 0.00010 0.00009 0.01765 D28 0.00409 0.00000 -0.00003 -0.00003 -0.00006 0.00404 D29 -3.13357 0.00000 -0.00011 -0.00001 -0.00011 -3.13368 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000334 0.001800 YES RMS Displacement 0.000065 0.001200 YES Predicted change in Energy=-4.095745D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0748 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3164 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0757 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5099 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0846 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0852 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5552 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0852 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0846 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5099 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3164 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0757 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2826 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8683 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8487 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.5349 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.4261 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.0369 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.446 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.867 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.3892 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.949 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.7727 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3072 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3077 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.7733 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.3886 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.9491 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.8671 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.4452 -DE/DX = 0.0 ! ! A19 A(9,12,13) 124.4263 -DE/DX = 0.0 ! ! A20 A(9,12,14) 116.037 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.5347 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8678 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8488 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2831 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.2315 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.2092 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.5579 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 1.0015 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -11.5425 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -129.9064 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 109.4248 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 168.9991 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 50.6352 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -70.0336 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -57.9073 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -174.992 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 63.6558 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 63.4458 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -53.6389 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -174.9911 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -179.4703 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 63.445 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -57.9071 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 109.422 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -70.0489 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -129.9089 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 50.6202 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -11.5453 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 168.9839 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) -179.2191 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) 1.006 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.2345 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.5404 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.825065 1.836926 0.909518 2 1 0 -5.896816 2.894324 0.739160 3 1 0 -6.682228 1.250922 0.631997 4 6 0 -4.748772 1.288732 1.432970 5 1 0 -3.914644 1.911626 1.703746 6 6 0 -4.579239 -0.190862 1.681524 7 1 0 -5.534496 -0.689522 1.558140 8 1 0 -4.243991 -0.357689 2.700096 9 6 0 -3.547558 -0.839485 0.715238 10 1 0 -3.877889 -0.664503 -0.303572 11 1 0 -3.537018 -1.910868 0.883849 12 6 0 -2.155310 -0.287033 0.905269 13 6 0 -1.153522 -0.958997 1.432341 14 1 0 -2.003048 0.729154 0.587046 15 1 0 -0.181838 -0.520902 1.559478 16 1 0 -1.262165 -1.978083 1.756071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073433 0.000000 3 H 1.074778 1.824589 0.000000 4 C 1.316406 2.092201 2.093141 0.000000 5 H 2.070287 2.413530 3.040509 1.075680 0.000000 6 C 2.502000 3.484599 2.757320 1.509873 2.205139 7 H 2.624516 3.694044 2.437285 2.132257 3.067751 8 H 3.243810 4.141580 3.579059 2.138016 2.500195 9 C 3.519654 4.411453 3.768672 2.547030 2.946271 10 H 3.394147 4.222393 3.522565 2.754840 3.266056 11 H 4.391103 5.355320 4.466844 3.465158 3.927632 12 C 4.240085 4.914009 4.788838 3.080186 2.926930 13 C 5.469355 6.150400 6.007569 4.240060 3.992234 14 H 3.992363 4.457861 4.708396 2.927066 2.509872 15 H 6.150432 6.708030 6.801077 4.914027 4.457784 16 H 6.007579 6.801063 6.408362 4.788831 4.708314 6 7 8 9 10 6 C 0.000000 7 H 1.084620 0.000000 8 H 1.085224 1.754873 0.000000 9 C 1.555245 2.163537 2.157963 0.000000 10 H 2.157971 2.492177 3.041412 1.085225 0.000000 11 H 2.163546 2.436447 2.492173 1.084621 1.754876 12 C 2.547008 3.465131 2.754810 1.509857 2.138004 13 C 3.519611 4.391056 3.394079 2.501985 3.243810 14 H 2.946366 3.927695 3.266195 2.205124 2.500103 15 H 4.411458 5.355313 4.222408 3.484581 4.141543 16 H 3.768647 4.466808 3.522520 2.757310 3.579055 11 12 13 14 15 11 H 0.000000 12 C 2.132233 0.000000 13 C 2.624492 1.316404 0.000000 14 H 3.067715 1.075680 2.070283 0.000000 15 H 3.694011 2.092194 1.073434 2.413518 0.000000 16 H 2.437262 2.093137 1.074775 3.040504 1.824591 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.727580 -0.366265 -0.197069 2 1 0 3.337583 -1.239232 -0.331545 3 1 0 3.166882 0.570646 -0.487515 4 6 0 1.510653 -0.438520 0.299714 5 1 0 1.110245 -1.395324 0.584821 6 6 0 0.597607 0.747623 0.497533 7 1 0 1.162302 1.664083 0.364783 8 1 0 0.200369 0.742875 1.507429 9 6 0 -0.597620 0.747607 -0.497564 10 1 0 -0.200390 0.742829 -1.507464 11 1 0 -1.162332 1.664060 -0.364840 12 6 0 -1.510647 -0.438521 -0.299698 13 6 0 -2.727551 -0.366267 0.197137 14 1 0 -1.110329 -1.395302 -0.585010 15 1 0 -3.337597 -1.239222 0.331497 16 1 0 -3.166869 0.570651 0.487528 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9369867 1.6563437 1.5526923 ********************************************************************** 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 -- -11.17195 -11.17194 -11.16801 -11.16785 -11.15785 Alpha occ. eigenvalues -- -11.15785 -1.09951 -1.05163 -0.97618 -0.86652 Alpha occ. eigenvalues -- -0.77538 -0.73716 -0.65879 -0.64044 -0.61206 Alpha occ. eigenvalues -- -0.56500 -0.55840 -0.53462 -0.50902 -0.47433 Alpha occ. eigenvalues -- -0.45904 -0.37322 -0.35205 Alpha virt. eigenvalues -- 0.18513 0.18929 0.28324 0.29464 0.31106 Alpha virt. eigenvalues -- 0.32003 0.33533 0.34623 0.36225 0.37545 Alpha virt. eigenvalues -- 0.38047 0.39773 0.45088 0.49785 0.52814 Alpha virt. eigenvalues -- 0.58398 0.61658 0.85083 0.89121 0.94309 Alpha virt. eigenvalues -- 0.94645 0.98749 1.01038 1.02239 1.03409 Alpha virt. eigenvalues -- 1.09214 1.09387 1.11380 1.11962 1.13217 Alpha virt. eigenvalues -- 1.19801 1.20944 1.28289 1.30803 1.33161 Alpha virt. eigenvalues -- 1.34871 1.37780 1.39428 1.41410 1.43200 Alpha virt. eigenvalues -- 1.43667 1.45673 1.63143 1.64855 1.67813 Alpha virt. eigenvalues -- 1.72744 1.76912 1.99123 2.09024 2.35752 Alpha virt. eigenvalues -- 2.49757 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196558 0.396484 0.399740 0.541314 -0.041781 -0.081029 2 H 0.396484 0.466163 -0.021693 -0.051308 -0.001997 0.002588 3 H 0.399740 -0.021693 0.469889 -0.054866 0.002280 -0.001878 4 C 0.541314 -0.051308 -0.054866 5.292908 0.398315 0.269575 5 H -0.041781 -0.001997 0.002280 0.398315 0.454058 -0.038320 6 C -0.081029 0.002588 -0.001878 0.269575 -0.038320 5.452937 7 H 0.001129 0.000060 0.002309 -0.050737 0.002159 0.391615 8 H 0.001476 -0.000060 0.000056 -0.046026 -0.000702 0.382233 9 C 0.000615 -0.000067 0.000052 -0.089715 -0.000600 0.249674 10 H 0.001359 -0.000012 0.000085 -0.000136 0.000242 -0.048030 11 H -0.000035 0.000001 -0.000002 0.003776 -0.000032 -0.039392 12 C 0.000114 0.000002 0.000000 0.000236 0.001727 -0.089722 13 C 0.000000 0.000000 0.000000 0.000114 0.000110 0.000616 14 H 0.000110 -0.000002 0.000000 0.001726 0.000275 -0.000599 15 H 0.000000 0.000000 0.000000 0.000002 -0.000002 -0.000067 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 7 8 9 10 11 12 1 C 0.001129 0.001476 0.000615 0.001359 -0.000035 0.000114 2 H 0.000060 -0.000060 -0.000067 -0.000012 0.000001 0.000002 3 H 0.002309 0.000056 0.000052 0.000085 -0.000002 0.000000 4 C -0.050737 -0.046026 -0.089715 -0.000136 0.003776 0.000236 5 H 0.002159 -0.000702 -0.000600 0.000242 -0.000032 0.001727 6 C 0.391615 0.382233 0.249674 -0.048030 -0.039392 -0.089722 7 H 0.496407 -0.022053 -0.039393 -0.000592 -0.002239 0.003777 8 H -0.022053 0.503029 -0.048031 0.003401 -0.000591 -0.000136 9 C -0.039393 -0.048031 5.452950 0.382234 0.391618 0.269565 10 H -0.000592 0.003401 0.382234 0.503028 -0.022052 -0.046026 11 H -0.002239 -0.000591 0.391618 -0.022052 0.496406 -0.050741 12 C 0.003777 -0.000136 0.269565 -0.046026 -0.050741 5.292929 13 C -0.000035 0.001359 -0.081031 0.001476 0.001129 0.541313 14 H -0.000032 0.000242 -0.038321 -0.000702 0.002159 0.398317 15 H 0.000001 -0.000012 0.002588 -0.000060 0.000060 -0.051309 16 H -0.000002 0.000085 -0.001878 0.000056 0.002309 -0.054866 13 14 15 16 1 C 0.000000 0.000110 0.000000 0.000000 2 H 0.000000 -0.000002 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000114 0.001726 0.000002 0.000000 5 H 0.000110 0.000275 -0.000002 0.000000 6 C 0.000616 -0.000599 -0.000067 0.000052 7 H -0.000035 -0.000032 0.000001 -0.000002 8 H 0.001359 0.000242 -0.000012 0.000085 9 C -0.081031 -0.038321 0.002588 -0.001878 10 H 0.001476 -0.000702 -0.000060 0.000056 11 H 0.001129 0.002159 0.000060 0.002309 12 C 0.541313 0.398317 -0.051309 -0.054866 13 C 5.196558 -0.041781 0.396485 0.399741 14 H -0.041781 0.454058 -0.001997 0.002280 15 H 0.396485 -0.001997 0.466162 -0.021692 16 H 0.399741 0.002280 -0.021692 0.469887 Mulliken charges: 1 1 C -0.416055 2 H 0.209842 3 H 0.204027 4 C -0.215179 5 H 0.224267 6 C -0.450255 7 H 0.217625 8 H 0.225731 9 C -0.450261 10 H 0.225729 11 H 0.217627 12 C -0.215179 13 C -0.416054 14 H 0.224267 15 H 0.209842 16 H 0.204028 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002186 4 C 0.009088 6 C -0.006899 9 C -0.006906 12 C 0.009087 13 C -0.002184 Electronic spatial extent (au): = 815.8554 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.1281 Z= -0.0003 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8388 YY= -36.5659 ZZ= -41.5245 XY= 0.0000 XZ= -2.1788 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1376 YY= 2.4105 ZZ= -2.5481 XY= 0.0000 XZ= -2.1788 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0023 YYY= -1.6800 ZZZ= -0.0008 XYY= -0.0002 XXY= -0.4896 XXZ= -0.0019 XZZ= -0.0001 YZZ= 1.2947 YYZ= -0.0007 XYZ= -0.7492 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.3944 YYYY= -147.2980 ZZZZ= -92.3590 XXXY= 0.0006 XXXZ= -35.2114 YYYX= -0.0001 YYYZ= 0.0009 ZZZX= -2.2378 ZZZY= 0.0007 XXYY= -156.3738 XXZZ= -180.4191 YYZZ= -42.7003 XXYZ= 0.0015 YYXZ= -1.9374 ZZXY= 0.0002 N-N= 2.164682439184D+02 E-N=-9.711236152293D+02 KE= 2.312816330590D+02 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RHF|3-21G|C6H10|JL8013|12-Oct-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||react_ga uche||0,1|C,-5.8250650078,1.8369264826,0.9095177772|H,-5.8968163148,2. 8943237171,0.7391598827|H,-6.68222823,1.2509223712,0.6319973528|C,-4.7 487723129,1.2887317587,1.43297032|H,-3.9146437842,1.9116260551,1.70374 57673|C,-4.579239241,-0.1908618849,1.6815244749|H,-5.5344957789,-0.689 5224697,1.5581401456|H,-4.2439909121,-0.3576890213,2.7000959671|C,-3.5 475578778,-0.839485011,0.7152384141|H,-3.8778892746,-0.6645032194,-0.3 03572436|H,-3.5370178958,-1.9108683239,0.8838493667|C,-2.1553104831,-0 .2870328647,0.9052693841|C,-1.1535216226,-0.9589967087,1.4323407869|H, -2.003047933,0.7291544797,0.5870464143|H,-0.1818380726,-0.5209015273,1 .5594784285|H,-1.2621648388,-1.9780833434,1.7560708738||Version=EM64W- G09RevD.01|State=1-A|HF=-231.6915304|RMSD=7.472e-009|RMSF=5.951e-006|D ipole=-0.0259198,-0.0432,0.0011194|Quadrupole=0.5302529,1.2843494,-1.8 146023,0.7991083,1.380329,-0.9348338|PG=C01 [X(C6H10)]||@ REPARTEE - WHAT YOU THINK OF AFTER YOU BECOME A DEPARTEE. Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 12 15:28:50 2015.