Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 984. 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 17-Mar-2014 ****************************************** %chk=H:\UCL\Physical\react_gauche_hf321g.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 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=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ gauche ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.4918 -0.34426 0. H -2.13515 -1.35307 0. H -3.5618 -0.34425 0. C -1.97846 0.38169 -1.2574 H -2.33671 1.38994 -1.25838 H -2.33354 -0.12383 -2.13106 C -1.97846 0.38169 1.2574 H -1.36339 1.25148 1.15712 C -0.43846 0.38411 -1.256 H 0.09403 0.27568 -0.33426 C -2.30306 -0.0773 2.4905 H -2.91778 -0.94659 2.59711 H -1.9434 0.43132 3.36047 C 0.24462 0.52311 -2.41817 H -0.28234 0.63192 -3.34303 H 1.3146 0.52404 -2.41088 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) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,9) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,11) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4713 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,9) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.4713 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 119.8865 estimate D2E/DX2 ! ! A14 A(1,7,11) 120.2269 estimate D2E/DX2 ! ! A15 A(8,7,11) 119.8865 estimate D2E/DX2 ! ! A16 A(4,9,10) 119.8865 estimate D2E/DX2 ! ! A17 A(4,9,14) 120.2269 estimate D2E/DX2 ! ! A18 A(10,9,14) 119.8865 estimate D2E/DX2 ! ! A19 A(7,11,12) 120.2269 estimate D2E/DX2 ! ! A20 A(7,11,13) 119.8865 estimate D2E/DX2 ! ! A21 A(12,11,13) 119.8865 estimate D2E/DX2 ! ! A22 A(9,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(9,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.8889 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 59.8889 estimate D2E/DX2 ! ! D3 D(2,1,4,9) -60.1111 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 59.8889 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -60.1111 estimate D2E/DX2 ! ! D6 D(3,1,4,9) 179.8889 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -60.1111 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 179.8889 estimate D2E/DX2 ! ! D9 D(7,1,4,9) 59.8889 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 119.9988 estimate D2E/DX2 ! ! D11 D(2,1,7,11) -60.0012 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -120.0012 estimate D2E/DX2 ! ! D13 D(3,1,7,11) 59.9988 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -0.0012 estimate D2E/DX2 ! ! D15 D(4,1,7,11) 179.9988 estimate D2E/DX2 ! ! D16 D(1,4,9,10) -23.1987 estimate D2E/DX2 ! ! D17 D(1,4,9,14) 156.8013 estimate D2E/DX2 ! ! D18 D(5,4,9,10) 96.8013 estimate D2E/DX2 ! ! D19 D(5,4,9,14) -83.1987 estimate D2E/DX2 ! ! D20 D(6,4,9,10) -143.1987 estimate D2E/DX2 ! ! D21 D(6,4,9,14) 36.8013 estimate D2E/DX2 ! ! D22 D(1,7,11,12) 0.0 estimate D2E/DX2 ! ! D23 D(1,7,11,13) 180.0 estimate D2E/DX2 ! ! D24 D(8,7,11,12) -180.0 estimate D2E/DX2 ! ! D25 D(8,7,11,13) 0.0 estimate D2E/DX2 ! ! D26 D(4,9,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(4,9,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(10,9,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(10,9,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.491803 -0.344262 0.000000 2 1 0 -2.135149 -1.353072 0.000000 3 1 0 -3.561803 -0.344249 0.000000 4 6 0 -1.978461 0.381694 -1.257405 5 1 0 -2.336712 1.389938 -1.258384 6 1 0 -2.333536 -0.123833 -2.131055 7 6 0 -1.978461 0.381694 1.257405 8 1 0 -1.363389 1.251481 1.157121 9 6 0 -0.438464 0.384113 -1.255998 10 1 0 0.094029 0.275681 -0.334263 11 6 0 -2.303061 -0.077305 2.490499 12 1 0 -2.917779 -0.946590 2.597111 13 1 0 -1.943398 0.431322 3.360465 14 6 0 0.244625 0.523105 -2.418168 15 1 0 -0.282345 0.631917 -3.343026 16 1 0 1.314599 0.524037 -2.410877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024609 2.468154 1.070000 0.000000 6 H 2.148263 2.468154 2.469539 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514810 2.733879 8 H 2.271265 2.952666 2.952678 2.639087 2.607909 9 C 2.514809 2.733877 3.444313 1.540000 2.148263 10 H 2.680036 2.780972 3.723057 2.271265 2.829146 11 C 2.511867 2.803277 2.803262 3.789833 4.025923 12 H 2.699859 2.742758 2.742730 4.183772 4.545529 13 H 3.492135 3.809666 3.809655 4.618270 4.733646 14 C 3.753385 3.876970 4.592247 2.511867 2.959695 15 H 4.124374 4.306842 4.783678 2.699859 3.023368 16 H 4.588570 4.608322 5.508680 3.492135 3.925570 6 7 8 9 10 6 H 0.000000 7 C 3.444314 0.000000 8 H 3.693883 1.070000 0.000000 9 C 2.148263 2.947676 2.725978 0.000000 10 H 3.046497 2.615313 2.302277 1.070000 0.000000 11 C 4.621889 1.355200 2.103938 4.210210 3.721549 12 H 4.834648 2.107479 3.053066 4.771187 4.376973 13 H 5.533281 2.103938 2.421527 4.855799 4.222126 14 C 2.673551 4.297900 3.987346 1.355200 2.103938 15 H 2.499483 4.909520 4.669458 2.107479 3.053066 16 H 3.715767 4.931612 4.520111 2.103938 2.421527 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 5.562931 6.108504 6.179681 0.000000 15 H 6.214202 6.687483 6.909134 1.070000 0.000000 16 H 6.121484 6.719800 6.628086 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696695 0.868224 -0.278874 2 1 0 -0.646411 0.793113 -1.345049 3 1 0 -1.188072 1.779397 -0.008293 4 6 0 0.728704 0.860999 0.304036 5 1 0 0.678485 0.938060 1.370075 6 1 0 1.278593 1.690935 -0.088045 7 6 0 -1.487253 -0.327855 0.283277 8 1 0 -1.018565 -1.001322 0.970062 9 6 0 1.434952 -0.451624 -0.083049 10 1 0 0.855091 -1.316247 -0.330212 11 6 0 -2.774518 -0.530359 -0.088887 12 1 0 -3.248563 0.139701 -0.775329 13 1 0 -3.318705 -1.363163 0.305064 14 6 0 2.788346 -0.515410 -0.111717 15 1 0 3.373539 0.345900 0.134443 16 1 0 3.273393 -1.430222 -0.381436 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7875028 1.6416954 1.4797196 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 215.0824154006 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722667. 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) = -231.677920230 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0023 ********************************************************************** 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 -- -11.17751 -11.17640 -11.16569 -11.16534 -11.16006 Alpha occ. eigenvalues -- -11.15925 -1.09591 -1.03844 -0.97296 -0.85511 Alpha occ. eigenvalues -- -0.77893 -0.74800 -0.64314 -0.62894 -0.61240 Alpha occ. eigenvalues -- -0.59689 -0.54721 -0.53584 -0.50335 -0.47086 Alpha occ. eigenvalues -- -0.46862 -0.35362 -0.35104 Alpha virt. eigenvalues -- 0.17164 0.17811 0.29121 0.29687 0.30718 Alpha virt. eigenvalues -- 0.31540 0.32211 0.35666 0.36981 0.37417 Alpha virt. eigenvalues -- 0.39295 0.40079 0.45803 0.48401 0.52100 Alpha virt. eigenvalues -- 0.54910 0.56991 0.85394 0.92443 0.93314 Alpha virt. eigenvalues -- 0.98077 0.99877 1.01366 1.02401 1.03609 Alpha virt. eigenvalues -- 1.06535 1.09763 1.10103 1.10726 1.14780 Alpha virt. eigenvalues -- 1.18516 1.19657 1.31613 1.32880 1.36077 Alpha virt. eigenvalues -- 1.36765 1.37462 1.40833 1.43016 1.44108 Alpha virt. eigenvalues -- 1.44571 1.52754 1.54573 1.64983 1.65282 Alpha virt. eigenvalues -- 1.74414 1.76299 2.00736 2.04753 2.22437 Alpha virt. eigenvalues -- 2.58385 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.448546 0.385823 0.390704 0.252816 -0.045886 -0.039163 2 H 0.385823 0.487097 -0.021834 -0.042704 0.003304 -0.001361 3 H 0.390704 -0.021834 0.481929 -0.039499 -0.001498 -0.001534 4 C 0.252816 -0.042704 -0.039499 5.439907 0.384667 0.395111 5 H -0.045886 0.003304 -0.001498 0.384667 0.497189 -0.021668 6 H -0.039163 -0.001361 -0.001534 0.395111 -0.021668 0.479582 7 C 0.264830 -0.046818 -0.044842 -0.084439 -0.001441 0.003821 8 H -0.032578 0.001640 0.001414 -0.004346 0.001169 0.000074 9 C -0.087999 -0.000708 0.003929 0.268249 -0.048379 -0.044853 10 H -0.004492 0.000575 0.000070 -0.031488 0.001270 0.001496 11 C -0.084696 -0.001691 -0.001881 0.003101 0.000034 -0.000056 12 H -0.000999 0.000766 0.000710 0.000009 0.000003 0.000000 13 H 0.002494 -0.000019 -0.000013 -0.000072 -0.000001 0.000000 14 C 0.002840 0.000129 -0.000051 -0.083027 -0.001533 -0.000790 15 H 0.000009 0.000006 0.000000 -0.001217 0.000349 0.001323 16 H -0.000074 -0.000003 0.000000 0.002574 -0.000057 0.000048 7 8 9 10 11 12 1 C 0.264830 -0.032578 -0.087999 -0.004492 -0.084696 -0.000999 2 H -0.046818 0.001640 -0.000708 0.000575 -0.001691 0.000766 3 H -0.044842 0.001414 0.003929 0.000070 -0.001881 0.000710 4 C -0.084439 -0.004346 0.268249 -0.031488 0.003101 0.000009 5 H -0.001441 0.001169 -0.048379 0.001270 0.000034 0.000003 6 H 0.003821 0.000074 -0.044853 0.001496 -0.000056 0.000000 7 C 5.309098 0.400116 -0.005624 0.001725 0.542526 -0.054305 8 H 0.400116 0.442188 0.000173 0.000166 -0.038672 0.001946 9 C -0.005624 0.000173 5.309767 0.397809 -0.000001 -0.000004 10 H 0.001725 0.000166 0.397809 0.435707 0.000184 -0.000001 11 C 0.542526 -0.038672 -0.000001 0.000184 5.212013 0.400323 12 H -0.054305 0.001946 -0.000004 -0.000001 0.400323 0.462553 13 H -0.050887 -0.001344 0.000001 0.000006 0.394581 -0.019003 14 C 0.000085 0.000029 0.542467 -0.037852 0.000001 0.000000 15 H -0.000003 -0.000001 -0.054236 0.001912 0.000000 0.000000 16 H 0.000001 0.000002 -0.051468 -0.001232 0.000000 0.000000 13 14 15 16 1 C 0.002494 0.002840 0.000009 -0.000074 2 H -0.000019 0.000129 0.000006 -0.000003 3 H -0.000013 -0.000051 0.000000 0.000000 4 C -0.000072 -0.083027 -0.001217 0.002574 5 H -0.000001 -0.001533 0.000349 -0.000057 6 H 0.000000 -0.000790 0.001323 0.000048 7 C -0.050887 0.000085 -0.000003 0.000001 8 H -0.001344 0.000029 -0.000001 0.000002 9 C 0.000001 0.542467 -0.054236 -0.051468 10 H 0.000006 -0.037852 0.001912 -0.001232 11 C 0.394581 0.000001 0.000000 0.000000 12 H -0.019003 0.000000 0.000000 0.000000 13 H 0.463766 0.000000 0.000000 0.000000 14 C 0.000000 5.208446 0.400289 0.394581 15 H 0.000000 0.400289 0.463765 -0.019062 16 H 0.000000 0.394581 -0.019062 0.464686 Mulliken charges: 1 1 C -0.452176 2 H 0.235798 3 H 0.232395 4 C -0.459643 5 H 0.232477 6 H 0.227971 7 C -0.233844 8 H 0.228024 9 C -0.229123 10 H 0.234143 11 C -0.425768 12 H 0.208003 13 H 0.210490 14 C -0.425615 15 H 0.206864 16 H 0.210002 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016017 4 C 0.000805 7 C -0.005820 9 C 0.005021 11 C -0.007275 14 C -0.008748 Electronic spatial extent (au): = 835.5630 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0296 Y= 0.3046 Z= 0.0119 Tot= 0.3063 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7965 YY= -37.3269 ZZ= -40.8931 XY= 0.5607 XZ= 0.7930 YZ= -0.5859 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2090 YY= 1.6786 ZZ= -1.8876 XY= 0.5607 XZ= 0.7930 YZ= -0.5859 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7593 YYY= 0.0414 ZZZ= 0.4269 XYY= 1.1564 XXY= -1.0069 XXZ= -3.4641 XZZ= -2.3325 YZZ= 1.3080 YYZ= 0.3454 XYZ= 4.5414 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -875.6682 YYYY= -167.5314 ZZZZ= -72.6779 XXXY= 9.0932 XXXZ= 11.3612 YYYX= -1.6465 YYYZ= -0.7288 ZZZX= 4.2826 ZZZY= -1.2839 XXYY= -168.2910 XXZZ= -178.8974 YYZZ= -41.8864 XXYZ= -2.2740 YYXZ= -6.3289 ZZXY= 0.9765 N-N= 2.150824154006D+02 E-N=-9.682447238996D+02 KE= 2.311350962631D+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 0.013521750 0.026140311 0.003598108 2 1 0.001930004 -0.009698722 -0.000067343 3 1 -0.010151924 -0.002048210 0.001476938 4 6 0.021076945 -0.012289635 0.016932625 5 1 -0.004858769 0.009859390 -0.000493901 6 1 -0.002410730 -0.001378348 -0.009681712 7 6 -0.026350898 -0.034266832 0.043725504 8 1 -0.000096285 0.002274718 -0.002757391 9 6 0.009572770 0.006926178 -0.059848022 10 1 -0.001517379 -0.000470220 0.002720953 11 6 0.017569149 0.024559414 -0.045687819 12 1 -0.000952069 -0.001796839 0.004577197 13 1 -0.002026503 -0.002399420 0.004854115 14 6 -0.020275065 -0.006390046 0.050093457 15 1 0.002777540 0.000109115 -0.004218319 16 1 0.002191464 0.000869144 -0.005224390 ------------------------------------------------------------------- Cartesian Forces: Max 0.059848022 RMS 0.018138821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043381394 RMS 0.009217589 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=-1.62694474D-02 EMin= 2.36824074D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09395155 RMS(Int)= 0.00224906 Iteration 2 RMS(Cart)= 0.00395217 RMS(Int)= 0.00031096 Iteration 3 RMS(Cart)= 0.00000498 RMS(Int)= 0.00031094 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00979 0.00000 0.02519 0.02519 2.04720 R2 2.02201 0.01015 0.00000 0.02613 0.02613 2.04813 R3 2.91018 0.00882 0.00000 0.02925 0.02925 2.93943 R4 2.91018 -0.00559 0.00000 -0.01853 -0.01853 2.89164 R5 2.02201 0.01092 0.00000 0.02810 0.02810 2.05010 R6 2.02201 0.00936 0.00000 0.02408 0.02408 2.04609 R7 2.91018 -0.00726 0.00000 -0.02410 -0.02410 2.88608 R8 2.02201 0.00205 0.00000 0.00528 0.00528 2.02729 R9 2.56096 -0.04338 0.00000 -0.07808 -0.07808 2.48287 R10 2.02201 0.00164 0.00000 0.00421 0.00421 2.02622 R11 2.56096 -0.04313 0.00000 -0.07763 -0.07763 2.48332 R12 2.02201 0.00246 0.00000 0.00634 0.00634 2.02835 R13 2.02201 0.00212 0.00000 0.00547 0.00547 2.02748 R14 2.02201 0.00229 0.00000 0.00589 0.00589 2.02790 R15 2.02201 0.00216 0.00000 0.00555 0.00555 2.02756 A1 1.91063 0.00097 0.00000 -0.02263 -0.02305 1.88759 A2 1.91063 -0.00484 0.00000 -0.01388 -0.01470 1.89593 A3 1.91063 -0.00287 0.00000 0.00159 0.00090 1.91154 A4 1.91063 -0.00209 0.00000 -0.00256 -0.00214 1.90849 A5 1.91063 -0.00700 0.00000 -0.03760 -0.03794 1.87270 A6 1.91063 0.01582 0.00000 0.07509 0.07472 1.98535 A7 1.91063 -0.00471 0.00000 -0.01296 -0.01387 1.89676 A8 1.91063 -0.00132 0.00000 0.00089 0.00141 1.91205 A9 1.91063 0.01453 0.00000 0.06949 0.06910 1.97973 A10 1.91063 0.00067 0.00000 -0.02351 -0.02381 1.88682 A11 1.91063 -0.00204 0.00000 0.00725 0.00656 1.91719 A12 1.91063 -0.00714 0.00000 -0.04116 -0.04144 1.86919 A13 2.09241 -0.00941 0.00000 -0.04356 -0.04361 2.04881 A14 2.09836 0.01360 0.00000 0.05757 0.05753 2.15588 A15 2.09241 -0.00420 0.00000 -0.01401 -0.01406 2.07836 A16 2.09241 -0.00943 0.00000 -0.04383 -0.04384 2.04858 A17 2.09836 0.01343 0.00000 0.05682 0.05681 2.15517 A18 2.09241 -0.00399 0.00000 -0.01299 -0.01300 2.07942 A19 2.09836 0.00225 0.00000 0.01276 0.01276 2.11111 A20 2.09241 0.00430 0.00000 0.02442 0.02442 2.11684 A21 2.09241 -0.00655 0.00000 -0.03718 -0.03718 2.05523 A22 2.09836 0.00247 0.00000 0.01402 0.01402 2.11238 A23 2.09241 0.00413 0.00000 0.02341 0.02341 2.11583 A24 2.09241 -0.00660 0.00000 -0.03744 -0.03744 2.05498 D1 3.13965 -0.00303 0.00000 0.01143 0.01140 -3.13213 D2 1.04526 -0.00016 0.00000 0.04761 0.04776 1.09302 D3 -1.04914 0.00049 0.00000 0.05492 0.05477 -0.99437 D4 1.04526 0.00002 0.00000 0.04921 0.04934 1.09460 D5 -1.04914 0.00289 0.00000 0.08540 0.08570 -0.96344 D6 3.13965 0.00354 0.00000 0.09271 0.09271 -3.05082 D7 -1.04914 0.00018 0.00000 0.05085 0.05070 -0.99843 D8 3.13965 0.00305 0.00000 0.08703 0.08706 -3.05647 D9 1.04526 0.00370 0.00000 0.09434 0.09407 1.13933 D10 2.09437 0.00309 0.00000 0.06461 0.06468 2.15905 D11 -1.04722 0.00257 0.00000 0.04657 0.04676 -1.00046 D12 -2.09442 -0.00177 0.00000 0.01484 0.01524 -2.07917 D13 1.04718 -0.00228 0.00000 -0.00320 -0.00267 1.04450 D14 -0.00002 0.00108 0.00000 0.03466 0.03401 0.03399 D15 3.14157 0.00056 0.00000 0.01662 0.01609 -3.12552 D16 -0.40489 0.00017 0.00000 -0.01550 -0.01621 -0.42110 D17 2.73670 -0.00005 0.00000 -0.02305 -0.02370 2.71300 D18 1.68950 0.00205 0.00000 0.01562 0.01581 1.70531 D19 -1.45209 0.00184 0.00000 0.00807 0.00831 -1.44378 D20 -2.49929 -0.00274 0.00000 -0.03394 -0.03349 -2.53278 D21 0.64230 -0.00296 0.00000 -0.04149 -0.04099 0.60131 D22 0.00000 0.00048 0.00000 0.01429 0.01438 0.01438 D23 3.14159 0.00049 0.00000 0.01449 0.01458 -3.12701 D24 3.14159 -0.00003 0.00000 -0.00374 -0.00383 3.13777 D25 0.00000 -0.00002 0.00000 -0.00354 -0.00363 -0.00363 D26 0.00000 -0.00024 0.00000 -0.00420 -0.00416 -0.00416 D27 3.14159 -0.00011 0.00000 -0.00119 -0.00115 3.14044 D28 3.14159 -0.00045 0.00000 -0.01175 -0.01178 3.12981 D29 0.00000 -0.00032 0.00000 -0.00874 -0.00878 -0.00878 Item Value Threshold Converged? Maximum Force 0.043381 0.000450 NO RMS Force 0.009218 0.000300 NO Maximum Displacement 0.258800 0.001800 NO RMS Displacement 0.091482 0.001200 NO Predicted change in Energy=-8.969599D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.444080 -0.318459 0.037119 2 1 0 -2.076125 -1.337382 0.034491 3 1 0 -3.527069 -0.350506 0.009103 4 6 0 -1.916770 0.403535 -1.235745 5 1 0 -2.276891 1.426866 -1.229015 6 1 0 -2.309146 -0.085482 -2.118487 7 6 0 -2.042865 0.366743 1.345176 8 1 0 -1.478019 1.275932 1.272969 9 6 0 -0.394205 0.390430 -1.354542 10 1 0 0.169968 0.278238 -0.449669 11 6 0 -2.369932 -0.089234 2.533196 12 1 0 -2.937480 -0.993942 2.640346 13 1 0 -2.080349 0.427827 3.427561 14 6 0 0.244754 0.500317 -2.497592 15 1 0 -0.289715 0.603091 -3.422450 16 1 0 1.316816 0.487700 -2.539037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083329 0.000000 3 H 1.083825 1.754939 0.000000 4 C 1.555479 2.160946 2.170551 0.000000 5 H 2.162686 3.045952 2.500986 1.084868 0.000000 6 H 2.172354 2.501373 2.465809 1.082742 1.754822 7 C 1.530192 2.150127 2.121886 2.584262 2.793759 8 H 2.236667 2.953128 2.905385 2.692067 2.630760 9 C 2.577059 2.782733 3.496191 1.527249 2.152781 10 H 2.725116 2.808838 3.778078 2.233403 2.813157 11 C 2.507676 2.808508 2.788955 3.827936 4.057270 12 H 2.734321 2.765929 2.772195 4.244864 4.611794 13 H 3.490608 3.824775 3.792711 4.666238 4.766593 14 C 3.784836 3.895518 4.608044 2.504757 2.970939 15 H 4.178416 4.348234 4.813041 2.732912 3.072236 16 H 4.629342 4.633144 5.537041 3.487367 3.938645 6 7 8 9 10 6 H 0.000000 7 C 3.503195 0.000000 8 H 3.747825 1.072795 0.000000 9 C 2.115916 3.163403 2.977009 0.000000 10 H 3.010523 2.850602 2.584325 1.072229 0.000000 11 C 4.652081 1.313879 2.060912 4.387263 3.934921 12 H 4.885345 2.080689 3.025240 4.933950 4.563208 13 H 5.574449 2.083618 2.392562 5.070798 4.485445 14 C 2.647505 4.474138 4.217423 1.314118 2.061287 15 H 2.500510 5.085238 4.889962 2.081438 3.025602 16 H 3.694996 5.137042 4.792056 2.083286 2.392612 11 12 13 14 15 11 C 0.000000 12 H 1.073354 0.000000 13 H 1.072894 1.837338 0.000000 14 C 5.700261 6.225579 6.365438 0.000000 15 H 6.346363 6.805782 7.082354 1.073118 0.000000 16 H 6.297023 6.864423 6.866193 1.072937 1.837029 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703351 0.804439 -0.277034 2 1 0 -0.639776 0.714658 -1.354762 3 1 0 -1.181601 1.748843 -0.044535 4 6 0 0.737941 0.798881 0.307914 5 1 0 0.674834 0.879072 1.387973 6 1 0 1.282489 1.658468 -0.062095 7 6 0 -1.597586 -0.306901 0.276820 8 1 0 -1.176676 -0.953667 1.022083 9 6 0 1.543458 -0.441260 -0.073768 10 1 0 0.994661 -1.326364 -0.328889 11 6 0 -2.843465 -0.490270 -0.097934 12 1 0 -3.295924 0.141285 -0.838547 13 1 0 -3.442680 -1.273780 0.324150 14 6 0 2.856743 -0.469586 -0.110985 15 1 0 3.435842 0.401689 0.127983 16 1 0 3.386385 -1.362020 -0.383446 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7114740 1.5381764 1.4145633 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.9746215335 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\UCL\Physical\react_gauche_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001637 0.002509 -0.000227 Ang= 0.34 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722472. 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) = -231.685587293 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004860141 0.005428637 -0.000459333 2 1 -0.000741823 -0.001380501 0.000482052 3 1 -0.000617718 -0.001526507 -0.003510678 4 6 0.004765438 -0.002783586 0.005708702 5 1 0.000081038 0.000988008 -0.000197498 6 1 -0.004506796 0.000864883 0.000336159 7 6 0.000100112 -0.001862869 -0.006200185 8 1 0.001161012 0.002141996 -0.002283739 9 6 -0.006295666 -0.000425342 0.002236673 10 1 -0.000329383 0.000732632 0.003669068 11 6 0.000888991 0.000370070 -0.000239013 12 1 -0.000512923 -0.000901698 0.003176651 13 1 -0.001103879 -0.001506735 0.001234400 14 6 0.000404197 -0.000761399 0.000966866 15 1 0.001902851 0.000129556 -0.002668068 16 1 -0.000055593 0.000492855 -0.002252055 ------------------------------------------------------------------- Cartesian Forces: Max 0.006295666 RMS 0.002513235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008104071 RMS 0.002370735 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= -7.67D-03 DEPred=-8.97D-03 R= 8.55D-01 TightC=F SS= 1.41D+00 RLast= 3.20D-01 DXNew= 5.0454D-01 9.5950D-01 Trust test= 8.55D-01 RLast= 3.20D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00252 0.01234 0.01238 Eigenvalues --- 0.02680 0.02681 0.02681 0.02682 0.03871 Eigenvalues --- 0.03944 0.05279 0.05288 0.09349 0.09463 Eigenvalues --- 0.12854 0.13089 0.14722 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.20863 0.22000 Eigenvalues --- 0.22019 0.24224 0.28022 0.28519 0.29824 Eigenvalues --- 0.36486 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37531 Eigenvalues --- 0.53930 0.58385 RFO step: Lambda=-2.15509702D-03 EMin= 2.35807539D-03 Quartic linear search produced a step of -0.04814. Iteration 1 RMS(Cart)= 0.07847808 RMS(Int)= 0.00230626 Iteration 2 RMS(Cart)= 0.00313617 RMS(Int)= 0.00004107 Iteration 3 RMS(Cart)= 0.00000396 RMS(Int)= 0.00004091 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04720 0.00105 -0.00121 0.00601 0.00480 2.05199 R2 2.04813 0.00075 -0.00126 0.00540 0.00414 2.05227 R3 2.93943 -0.00810 -0.00141 -0.02272 -0.02413 2.91530 R4 2.89164 -0.00433 0.00089 -0.01674 -0.01585 2.87580 R5 2.05010 0.00090 -0.00135 0.00604 0.00469 2.05479 R6 2.04609 0.00097 -0.00116 0.00567 0.00451 2.05059 R7 2.88608 -0.00451 0.00116 -0.01808 -0.01692 2.86917 R8 2.02729 0.00258 -0.00025 0.00722 0.00696 2.03425 R9 2.48287 0.00466 0.00376 -0.00229 0.00147 2.48434 R10 2.02622 0.00285 -0.00020 0.00775 0.00754 2.03376 R11 2.48332 0.00452 0.00374 -0.00247 0.00127 2.48459 R12 2.02835 0.00135 -0.00031 0.00425 0.00395 2.03229 R13 2.02748 0.00000 -0.00026 0.00074 0.00048 2.02796 R14 2.02790 0.00136 -0.00028 0.00423 0.00395 2.03185 R15 2.02756 0.00003 -0.00027 0.00081 0.00054 2.02810 A1 1.88759 -0.00137 0.00111 -0.01184 -0.01081 1.87678 A2 1.89593 0.00235 0.00071 0.00523 0.00598 1.90192 A3 1.91154 0.00114 -0.00004 0.00365 0.00360 1.91514 A4 1.90849 -0.00080 0.00010 -0.01125 -0.01106 1.89743 A5 1.87270 0.00439 0.00183 0.02672 0.02851 1.90121 A6 1.98535 -0.00560 -0.00360 -0.01275 -0.01629 1.96907 A7 1.89676 0.00235 0.00067 0.00233 0.00298 1.89974 A8 1.91205 -0.00111 -0.00007 -0.00961 -0.00962 1.90243 A9 1.97973 -0.00521 -0.00333 -0.01170 -0.01500 1.96473 A10 1.88682 -0.00133 0.00115 -0.01229 -0.01120 1.87563 A11 1.91719 0.00054 -0.00032 -0.00289 -0.00323 1.91396 A12 1.86919 0.00485 0.00200 0.03401 0.03603 1.90522 A13 2.04881 -0.00330 0.00210 -0.02327 -0.02117 2.02764 A14 2.15588 0.00231 -0.00277 0.01762 0.01484 2.17072 A15 2.07836 0.00099 0.00068 0.00574 0.00641 2.08477 A16 2.04858 -0.00346 0.00211 -0.02405 -0.02198 2.02660 A17 2.15517 0.00252 -0.00274 0.01837 0.01560 2.17077 A18 2.07942 0.00094 0.00063 0.00578 0.00637 2.08578 A19 2.11111 0.00262 -0.00061 0.01699 0.01637 2.12749 A20 2.11684 0.00096 -0.00118 0.00889 0.00771 2.12455 A21 2.05523 -0.00358 0.00179 -0.02587 -0.02409 2.03115 A22 2.11238 0.00248 -0.00068 0.01635 0.01567 2.12805 A23 2.11583 0.00108 -0.00113 0.00949 0.00836 2.12419 A24 2.05498 -0.00356 0.00180 -0.02583 -0.02403 2.03095 D1 -3.13213 0.00020 -0.00055 0.04161 0.04107 -3.09106 D2 1.09302 0.00107 -0.00230 0.06054 0.05824 1.15126 D3 -0.99437 -0.00092 -0.00264 0.03169 0.02906 -0.96531 D4 1.09460 0.00095 -0.00238 0.05921 0.05685 1.15145 D5 -0.96344 0.00182 -0.00413 0.07814 0.07402 -0.88942 D6 -3.05082 -0.00017 -0.00446 0.04929 0.04484 -3.00598 D7 -0.99843 -0.00039 -0.00244 0.04150 0.03905 -0.95939 D8 -3.05647 0.00048 -0.00419 0.06043 0.05621 -3.00026 D9 1.13933 -0.00151 -0.00453 0.03159 0.02704 1.16637 D10 2.15905 -0.00025 -0.00311 0.06496 0.06182 2.22087 D11 -1.00046 -0.00009 -0.00225 0.07101 0.06868 -0.93177 D12 -2.07917 0.00118 -0.00073 0.06777 0.06714 -2.01204 D13 1.04450 0.00133 0.00013 0.07382 0.07400 1.11850 D14 0.03399 -0.00027 -0.00164 0.06431 0.06267 0.09665 D15 -3.12552 -0.00012 -0.00077 0.07036 0.06953 -3.05599 D16 -0.42110 -0.00106 0.00078 -0.12412 -0.12331 -0.54441 D17 2.71300 -0.00078 0.00114 -0.10732 -0.10627 2.60673 D18 1.70531 -0.00124 -0.00076 -0.13134 -0.13205 1.57326 D19 -1.44378 -0.00095 -0.00040 -0.11454 -0.11501 -1.55879 D20 -2.53278 0.00020 0.00161 -0.12830 -0.12660 -2.65938 D21 0.60131 0.00049 0.00197 -0.11151 -0.10955 0.49176 D22 0.01438 0.00006 -0.00069 0.00180 0.00107 0.01545 D23 -3.12701 0.00003 -0.00070 0.00076 0.00002 -3.12699 D24 3.13777 0.00018 0.00018 0.00766 0.00788 -3.13754 D25 -0.00363 0.00015 0.00017 0.00663 0.00684 0.00321 D26 -0.00416 -0.00024 0.00020 -0.01294 -0.01281 -0.01697 D27 3.14044 -0.00036 0.00006 -0.01654 -0.01656 3.12388 D28 3.12981 0.00003 0.00057 0.00402 0.00466 3.13447 D29 -0.00878 -0.00009 0.00042 0.00041 0.00091 -0.00787 Item Value Threshold Converged? Maximum Force 0.008104 0.000450 NO RMS Force 0.002371 0.000300 NO Maximum Displacement 0.271769 0.001800 NO RMS Displacement 0.078552 0.001200 NO Predicted change in Energy=-1.265949D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.456338 -0.303218 0.013083 2 1 0 -2.072647 -1.318940 -0.000941 3 1 0 -3.539140 -0.361694 -0.046497 4 6 0 -1.932152 0.448109 -1.228163 5 1 0 -2.275146 1.479063 -1.185547 6 1 0 -2.359084 -0.000594 -2.119171 7 6 0 -2.069626 0.374027 1.319869 8 1 0 -1.570193 1.323665 1.232905 9 6 0 -0.417683 0.417433 -1.331462 10 1 0 0.120188 0.387392 -0.399774 11 6 0 -2.317016 -0.119270 2.513091 12 1 0 -2.810129 -1.065762 2.645632 13 1 0 -2.036470 0.401657 3.408399 14 6 0 0.249658 0.435776 -2.464151 15 1 0 -0.247946 0.459278 -3.416993 16 1 0 1.322618 0.428750 -2.486854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085867 0.000000 3 H 1.086016 1.751856 0.000000 4 C 1.542710 2.155986 2.152796 0.000000 5 H 2.155474 3.045180 2.506692 1.087349 0.000000 6 H 2.155816 2.511371 2.412241 1.085127 1.751595 7 C 1.521807 2.147251 2.137220 2.552813 2.745988 8 H 2.218100 2.959426 2.890339 2.637132 2.523889 9 C 2.546223 2.743025 3.464343 1.518297 2.144416 10 H 2.699236 2.806985 3.751882 2.214049 2.747146 11 C 2.510635 2.796298 2.846725 3.803553 4.029434 12 H 2.763505 2.759044 2.876582 4.250757 4.630364 13 H 3.493037 3.819079 3.844090 4.637968 4.724628 14 C 3.742354 3.813075 4.564648 2.507611 3.016275 15 H 4.150157 4.261573 4.781861 2.761819 3.182586 16 H 4.589767 4.556535 5.496985 3.489728 3.967425 6 7 8 9 10 6 H 0.000000 7 C 3.471472 0.000000 8 H 3.689502 1.076480 0.000000 9 C 2.136415 3.124157 2.953898 0.000000 10 H 3.041981 2.784355 2.529749 1.076220 0.000000 11 C 4.633973 1.314657 2.068498 4.321586 3.831638 12 H 4.903200 2.092603 3.040165 4.872467 4.469106 13 H 5.551568 2.088976 2.408378 5.008692 4.376477 14 C 2.667390 4.438660 4.215261 1.314788 2.069000 15 H 2.520461 5.075789 4.910911 2.092845 3.040444 16 H 3.724843 5.099162 4.796439 2.088948 2.409036 11 12 13 14 15 11 C 0.000000 12 H 1.075442 0.000000 13 H 1.073148 1.825837 0.000000 14 C 5.627507 6.142215 6.301936 0.000000 15 H 6.307270 6.756178 7.056068 1.075206 0.000000 16 H 6.208600 6.756891 6.785146 1.073223 1.825586 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683098 0.811415 -0.293647 2 1 0 -0.600417 0.669184 -1.366979 3 1 0 -1.134028 1.785139 -0.126455 4 6 0 0.730964 0.808287 0.323095 5 1 0 0.643344 0.899167 1.403091 6 1 0 1.274022 1.677291 -0.033869 7 6 0 -1.587557 -0.259747 0.298352 8 1 0 -1.182385 -0.820782 1.122903 9 6 0 1.514558 -0.445508 -0.022165 10 1 0 0.936643 -1.343447 -0.156225 11 6 0 -2.805199 -0.519426 -0.123829 12 1 0 -3.247344 0.014118 -0.946274 13 1 0 -3.411760 -1.277008 0.334211 14 6 0 2.822172 -0.491673 -0.151317 15 1 0 3.436559 0.382627 -0.032173 16 1 0 3.334330 -1.406373 -0.381158 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3521690 1.5723638 1.4442093 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 214.8013296668 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\UCL\Physical\react_gauche_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 0.014464 0.000664 0.001419 Ang= 1.67 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722529. 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) = -231.687086445 A.U. after 12 cycles NFock= 12 Conv=0.68D-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 0.000304712 -0.000352905 0.000591201 2 1 -0.000871004 0.000266803 0.000180420 3 1 0.000333550 -0.000221433 -0.000026582 4 6 0.001596832 -0.001154355 -0.000708404 5 1 0.000238030 -0.000143102 0.000399151 6 1 0.000074426 0.001534497 -0.000183506 7 6 0.000309029 0.000039742 -0.002401683 8 1 -0.000843681 0.000424149 0.000133877 9 6 -0.002636963 0.000522698 0.001415176 10 1 -0.000205379 0.000755621 0.000113873 11 6 0.000370470 -0.000759813 0.001601553 12 1 0.000114770 0.000187925 0.000230659 13 1 -0.000116863 -0.000093962 0.000225092 14 6 0.000944891 -0.000750875 -0.001408521 15 1 0.000281272 -0.000087846 0.000081612 16 1 0.000105910 -0.000167145 -0.000243917 ------------------------------------------------------------------- Cartesian Forces: Max 0.002636963 RMS 0.000820599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002047796 RMS 0.000563319 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 1 2 3 DE= -1.50D-03 DEPred=-1.27D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.78D-01 DXNew= 8.4853D-01 1.1339D+00 Trust test= 1.18D+00 RLast= 3.78D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00144 0.00240 0.00258 0.01252 0.01274 Eigenvalues --- 0.02678 0.02681 0.02681 0.02692 0.03939 Eigenvalues --- 0.03966 0.05296 0.05326 0.09198 0.09552 Eigenvalues --- 0.12770 0.13484 0.15468 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16257 0.20440 0.21992 Eigenvalues --- 0.22000 0.23958 0.27757 0.28533 0.32383 Eigenvalues --- 0.37134 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37348 0.38113 Eigenvalues --- 0.53930 0.57361 RFO step: Lambda=-1.30523930D-03 EMin= 1.43610623D-03 Quartic linear search produced a step of 0.49630. Iteration 1 RMS(Cart)= 0.15459141 RMS(Int)= 0.01609686 Iteration 2 RMS(Cart)= 0.02483394 RMS(Int)= 0.00026922 Iteration 3 RMS(Cart)= 0.00040899 RMS(Int)= 0.00002559 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00002559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05199 -0.00056 0.00238 -0.00098 0.00140 2.05340 R2 2.05227 -0.00032 0.00205 -0.00007 0.00199 2.05426 R3 2.91530 0.00081 -0.01198 0.00578 -0.00620 2.90910 R4 2.87580 -0.00031 -0.00786 -0.00181 -0.00968 2.86612 R5 2.05479 -0.00020 0.00233 0.00045 0.00277 2.05757 R6 2.05059 -0.00051 0.00224 -0.00085 0.00138 2.05198 R7 2.86917 -0.00151 -0.00840 -0.00755 -0.01594 2.85322 R8 2.03425 -0.00003 0.00346 -0.00006 0.00340 2.03765 R9 2.48434 0.00205 0.00073 0.00143 0.00216 2.48650 R10 2.03376 -0.00003 0.00374 -0.00011 0.00363 2.03739 R11 2.48459 0.00202 0.00063 0.00138 0.00201 2.48660 R12 2.03229 -0.00019 0.00196 -0.00050 0.00146 2.03375 R13 2.02796 0.00011 0.00024 0.00063 0.00087 2.02882 R14 2.03185 -0.00020 0.00196 -0.00057 0.00139 2.03324 R15 2.02810 0.00011 0.00027 0.00063 0.00090 2.02900 A1 1.87678 -0.00038 -0.00536 -0.00641 -0.01183 1.86495 A2 1.90192 0.00009 0.00297 -0.00112 0.00186 1.90378 A3 1.91514 0.00032 0.00179 0.00149 0.00326 1.91840 A4 1.89743 0.00056 -0.00549 0.00655 0.00113 1.89856 A5 1.90121 0.00005 0.01415 -0.00192 0.01221 1.91341 A6 1.96907 -0.00064 -0.00808 0.00107 -0.00698 1.96209 A7 1.89974 0.00032 0.00148 0.00003 0.00144 1.90118 A8 1.90243 0.00076 -0.00477 0.00978 0.00505 1.90748 A9 1.96473 -0.00099 -0.00744 -0.00165 -0.00910 1.95563 A10 1.87563 -0.00043 -0.00556 -0.00563 -0.01120 1.86442 A11 1.91396 0.00018 -0.00160 -0.00195 -0.00360 1.91036 A12 1.90522 0.00018 0.01788 -0.00072 0.01718 1.92241 A13 2.02764 -0.00027 -0.01051 -0.00267 -0.01320 2.01444 A14 2.17072 0.00077 0.00737 0.00669 0.01404 2.18476 A15 2.08477 -0.00050 0.00318 -0.00413 -0.00096 2.08381 A16 2.02660 -0.00063 -0.01091 -0.00555 -0.01650 2.01010 A17 2.17077 0.00077 0.00774 0.00672 0.01442 2.18518 A18 2.08578 -0.00014 0.00316 -0.00100 0.00211 2.08790 A19 2.12749 0.00019 0.00813 0.00157 0.00970 2.13719 A20 2.12455 0.00015 0.00383 0.00208 0.00590 2.13045 A21 2.03115 -0.00033 -0.01195 -0.00365 -0.01560 2.01555 A22 2.12805 0.00013 0.00778 0.00116 0.00893 2.13698 A23 2.12419 0.00018 0.00415 0.00226 0.00639 2.13058 A24 2.03095 -0.00030 -0.01193 -0.00341 -0.01534 2.01560 D1 -3.09106 0.00015 0.02038 0.02251 0.04289 -3.04817 D2 1.15126 0.00006 0.02890 0.02377 0.05267 1.20393 D3 -0.96531 -0.00005 0.01442 0.01896 0.03339 -0.93192 D4 1.15145 0.00024 0.02822 0.02713 0.05535 1.20680 D5 -0.88942 0.00015 0.03674 0.02839 0.06513 -0.82429 D6 -3.00598 0.00004 0.02226 0.02358 0.04585 -2.96013 D7 -0.95939 0.00020 0.01938 0.02432 0.04369 -0.91570 D8 -3.00026 0.00010 0.02790 0.02558 0.05347 -2.94679 D9 1.16637 -0.00001 0.01342 0.02078 0.03419 1.20055 D10 2.22087 0.00061 0.03068 0.16993 0.20058 2.42145 D11 -0.93177 0.00050 0.03409 0.15780 0.19187 -0.73991 D12 -2.01204 0.00036 0.03332 0.16192 0.19530 -1.81673 D13 1.11850 0.00025 0.03673 0.14980 0.18659 1.30509 D14 0.09665 0.00070 0.03110 0.16956 0.20063 0.29728 D15 -3.05599 0.00059 0.03451 0.15744 0.19192 -2.86408 D16 -0.54441 -0.00031 -0.06120 -0.16566 -0.22691 -0.77132 D17 2.60673 -0.00051 -0.05274 -0.18664 -0.23943 2.36730 D18 1.57326 -0.00044 -0.06554 -0.16811 -0.23362 1.33963 D19 -1.55879 -0.00064 -0.05708 -0.18908 -0.24614 -1.80493 D20 -2.65938 -0.00075 -0.06283 -0.17646 -0.23926 -2.89864 D21 0.49176 -0.00095 -0.05437 -0.19744 -0.25178 0.23998 D22 0.01545 0.00007 0.00053 0.00672 0.00725 0.02270 D23 -3.12699 0.00011 0.00001 0.00878 0.00879 -3.11820 D24 -3.13754 -0.00005 0.00391 -0.00576 -0.00185 -3.13939 D25 0.00321 0.00000 0.00339 -0.00370 -0.00031 0.00290 D26 -0.01697 0.00003 -0.00636 0.00730 0.00094 -0.01603 D27 3.12388 0.00025 -0.00822 0.01802 0.00980 3.13367 D28 3.13447 -0.00017 0.00231 -0.01432 -0.01201 3.12247 D29 -0.00787 0.00005 0.00045 -0.00360 -0.00315 -0.01101 Item Value Threshold Converged? Maximum Force 0.002048 0.000450 NO RMS Force 0.000563 0.000300 NO Maximum Displacement 0.624477 0.001800 NO RMS Displacement 0.169615 0.001200 NO Predicted change in Energy=-1.161773D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.487823 -0.252700 -0.024480 2 1 0 -2.086510 -1.261931 -0.057964 3 1 0 -3.567254 -0.339440 -0.119473 4 6 0 -1.947046 0.543954 -1.225625 5 1 0 -2.272991 1.579176 -1.138459 6 1 0 -2.382449 0.153348 -2.140471 7 6 0 -2.143607 0.396414 1.302358 8 1 0 -1.840289 1.429681 1.247232 9 6 0 -0.440042 0.496215 -1.305252 10 1 0 0.073440 0.640057 -0.368217 11 6 0 -2.210731 -0.195220 2.475728 12 1 0 -2.505389 -1.224250 2.587599 13 1 0 -1.974732 0.319454 3.387893 14 6 0 0.255490 0.294605 -2.403910 15 1 0 -0.210225 0.128818 -3.359565 16 1 0 1.329053 0.277490 -2.403969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086610 0.000000 3 H 1.087068 1.745674 0.000000 4 C 1.539430 2.155019 2.151518 0.000000 5 H 2.154732 3.045347 2.528742 1.088817 0.000000 6 H 2.157173 2.535238 2.393958 1.085859 1.746137 7 C 1.516685 2.145657 2.142395 2.539902 2.715373 8 H 2.206119 3.001490 2.824903 2.628865 2.429218 9 C 2.528766 2.712501 3.447295 1.509861 2.135492 10 H 2.734088 2.894685 3.778351 2.196986 2.642149 11 C 2.516172 2.751889 2.931897 3.783639 4.026748 12 H 2.786966 2.678784 3.039521 4.240162 4.668695 13 H 3.497845 3.793047 3.907926 4.619060 4.707836 14 C 3.672465 3.662135 4.498226 2.510318 3.105593 15 H 4.056575 4.044157 4.689041 2.782550 3.360335 16 H 4.528974 4.420365 5.438138 3.491751 4.033686 6 7 8 9 10 6 H 0.000000 7 C 3.459652 0.000000 8 H 3.660531 1.078277 0.000000 9 C 2.141983 3.116363 3.057323 0.000000 10 H 3.067435 2.786661 2.625935 1.078141 0.000000 11 C 4.632523 1.315801 2.070443 4.231930 3.742078 12 H 4.926209 2.099829 3.046686 4.730745 4.343138 13 H 5.545866 2.093776 2.415184 4.940863 4.290239 14 C 2.654821 4.416158 4.360221 1.315850 2.072806 15 H 2.491054 5.054018 5.056869 2.099523 3.047949 16 H 3.722914 5.080390 4.970265 2.093972 2.419154 11 12 13 14 15 11 C 0.000000 12 H 1.076216 0.000000 13 H 1.073607 1.817990 0.000000 14 C 5.489357 5.902926 6.206407 0.000000 15 H 6.177189 6.516697 6.976963 1.075942 0.000000 16 H 6.046897 6.471006 6.668015 1.073699 1.817867 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.652555 0.814573 -0.340806 2 1 0 -0.538534 0.543474 -1.386859 3 1 0 -1.069337 1.818333 -0.318983 4 6 0 0.734420 0.839247 0.326679 5 1 0 0.609829 1.017127 1.393618 6 1 0 1.306879 1.674048 -0.066372 7 6 0 -1.605766 -0.147878 0.341404 8 1 0 -1.317676 -0.460061 1.332478 9 6 0 1.487534 -0.452432 0.116764 10 1 0 0.906943 -1.349873 0.257841 11 6 0 -2.732102 -0.592089 -0.173743 12 1 0 -3.066022 -0.314126 -1.158362 13 1 0 -3.381013 -1.257797 0.363267 14 6 0 2.756876 -0.544679 -0.217487 15 1 0 3.373580 0.320651 -0.386399 16 1 0 3.244909 -1.492230 -0.347101 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4890167 1.6207241 1.4883660 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 215.3835826738 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= 9.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\UCL\Physical\react_gauche_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999011 0.044274 0.002895 0.002783 Ang= 5.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722655. 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) = -231.688602685 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000890874 -0.004658391 0.001045937 2 1 -0.000692131 0.000943018 0.000285673 3 1 0.000218864 0.001742280 0.001008414 4 6 -0.000861353 0.001160222 -0.004526408 5 1 0.000195447 -0.000667862 0.000888732 6 1 0.001836316 0.000424816 0.000048014 7 6 -0.000137689 0.001672606 0.000452366 8 1 -0.001337388 -0.000538234 0.001013940 9 6 0.001051456 0.000216717 0.001432049 10 1 0.000100253 0.000762075 -0.001471498 11 6 0.000651921 -0.001859205 0.001637405 12 1 0.000279327 0.000549760 -0.001542781 13 1 0.000149580 0.001013381 -0.000715373 14 6 0.000553989 -0.001585387 -0.002016185 15 1 -0.001017214 0.000710118 0.001214148 16 1 -0.000100503 0.000114083 0.001245567 ------------------------------------------------------------------- Cartesian Forces: Max 0.004658391 RMS 0.001376803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003690502 RMS 0.000895720 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= -1.52D-03 DEPred=-1.16D-03 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 7.72D-01 DXNew= 1.4270D+00 2.3162D+00 Trust test= 1.31D+00 RLast= 7.72D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00017 0.00250 0.00393 0.01260 0.01323 Eigenvalues --- 0.02677 0.02681 0.02689 0.02765 0.03953 Eigenvalues --- 0.04050 0.05318 0.05709 0.09158 0.09465 Eigenvalues --- 0.12744 0.13420 0.15982 0.16000 0.16000 Eigenvalues --- 0.16006 0.16094 0.17904 0.21706 0.22000 Eigenvalues --- 0.23180 0.24574 0.27876 0.28576 0.34846 Eigenvalues --- 0.37169 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37259 0.37282 0.40907 Eigenvalues --- 0.53930 0.65670 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.59755369D-04. DidBck=F Rises=F RFO-DIIS coefs: 4.48676 -3.48676 Iteration 1 RMS(Cart)= 0.23974464 RMS(Int)= 1.19902164 Iteration 2 RMS(Cart)= 0.13514446 RMS(Int)= 1.12928995 Iteration 3 RMS(Cart)= 0.11960958 RMS(Int)= 1.04487282 Iteration 4 RMS(Cart)= 0.11888108 RMS(Int)= 0.96082288 Iteration 5 RMS(Cart)= 0.12004830 RMS(Int)= 0.87694583 Iteration 6 RMS(Cart)= 0.12205052 RMS(Int)= 0.79317036 Iteration 7 RMS(Cart)= 0.12499769 RMS(Int)= 0.70948400 Iteration 8 RMS(Cart)= 0.12888664 RMS(Int)= 0.62590345 Iteration 9 RMS(Cart)= 0.13353382 RMS(Int)= 0.54246772 Iteration 10 RMS(Cart)= 0.13862629 RMS(Int)= 0.45924798 Iteration 11 RMS(Cart)= 0.14381062 RMS(Int)= 0.37637978 Iteration 12 RMS(Cart)= 0.14876884 RMS(Int)= 0.29415207 Iteration 13 RMS(Cart)= 0.15325669 RMS(Int)= 0.21329708 Iteration 14 RMS(Cart)= 0.15710962 RMS(Int)= 0.13626632 Iteration 15 RMS(Cart)= 0.13321986 RMS(Int)= 0.07188028 Iteration 16 RMS(Cart)= 0.10363458 RMS(Int)= 0.01403270 Iteration 17 RMS(Cart)= 0.02188588 RMS(Int)= 0.00153559 Iteration 18 RMS(Cart)= 0.00047588 RMS(Int)= 0.00150336 Iteration 19 RMS(Cart)= 0.00000023 RMS(Int)= 0.00150336 Iteration 1 RMS(Cart)= 0.30405766 RMS(Int)= 1.17112296 Iteration 2 RMS(Cart)= 0.15813060 RMS(Int)= 1.08406088 Iteration 3 RMS(Cart)= 0.14610281 RMS(Int)= 0.99964582 Iteration 4 RMS(Cart)= 0.14832689 RMS(Int)= 0.91570961 Iteration 5 RMS(Cart)= 0.14844829 RMS(Int)= 0.83178797 Iteration 6 RMS(Cart)= 0.14692101 RMS(Int)= 0.74788946 Iteration 7 RMS(Cart)= 0.14436794 RMS(Int)= 0.66402758 Iteration 8 RMS(Cart)= 0.14106715 RMS(Int)= 0.58021385 Iteration 9 RMS(Cart)= 0.13725930 RMS(Int)= 0.49646719 Iteration 10 RMS(Cart)= 0.13324821 RMS(Int)= 0.41282515 Iteration 11 RMS(Cart)= 0.12943496 RMS(Int)= 0.32936804 Iteration 12 RMS(Cart)= 0.12630906 RMS(Int)= 0.24628912 Iteration 13 RMS(Cart)= 0.12436917 RMS(Int)= 0.16417272 Iteration 14 RMS(Cart)= 0.12397922 RMS(Int)= 0.08583949 Iteration 15 RMS(Cart)= 0.10067432 RMS(Int)= 0.02364570 Iteration 16 RMS(Cart)= 0.04112180 RMS(Int)= 0.00164272 Iteration 17 RMS(Cart)= 0.00131534 RMS(Int)= 0.00131471 Iteration 18 RMS(Cart)= 0.00000096 RMS(Int)= 0.00131471 ITry= 2 IFail=0 DXMaxC= 5.62D+00 DCOld= 5.96D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.28807581 RMS(Int)= 1.06657913 Iteration 2 RMS(Cart)= 0.15527749 RMS(Int)= 0.97986641 Iteration 3 RMS(Cart)= 0.14749217 RMS(Int)= 0.89550241 Iteration 4 RMS(Cart)= 0.14927962 RMS(Int)= 0.81155104 Iteration 5 RMS(Cart)= 0.14928836 RMS(Int)= 0.72761260 Iteration 6 RMS(Cart)= 0.14769221 RMS(Int)= 0.64369758 Iteration 7 RMS(Cart)= 0.14506740 RMS(Int)= 0.55982032 Iteration 8 RMS(Cart)= 0.14168254 RMS(Int)= 0.47599609 Iteration 9 RMS(Cart)= 0.13778007 RMS(Int)= 0.39225302 Iteration 10 RMS(Cart)= 0.13367196 RMS(Int)= 0.30865358 Iteration 11 RMS(Cart)= 0.12977210 RMS(Int)= 0.22535845 Iteration 12 RMS(Cart)= 0.12658523 RMS(Int)= 0.14290749 Iteration 13 RMS(Cart)= 0.12462370 RMS(Int)= 0.06463294 Iteration 14 RMS(Cart)= 0.09958367 RMS(Int)= 0.00701397 Iteration 15 RMS(Cart)= 0.01040330 RMS(Int)= 0.00114066 Iteration 16 RMS(Cart)= 0.00007833 RMS(Int)= 0.00113976 Iteration 17 RMS(Cart)= 0.00000001 RMS(Int)= 0.00113976 ITry= 3 IFail=0 DXMaxC= 5.27D+00 DCOld= 5.62D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.27254005 RMS(Int)= 0.96217740 Iteration 2 RMS(Cart)= 0.15297160 RMS(Int)= 0.87580215 Iteration 3 RMS(Cart)= 0.14885077 RMS(Int)= 0.79148331 Iteration 4 RMS(Cart)= 0.15021427 RMS(Int)= 0.70751478 Iteration 5 RMS(Cart)= 0.15010361 RMS(Int)= 0.62355693 Iteration 6 RMS(Cart)= 0.14843993 RMS(Int)= 0.53962192 Iteration 7 RMS(Cart)= 0.14574586 RMS(Int)= 0.45572510 Iteration 8 RMS(Cart)= 0.14227900 RMS(Int)= 0.37188711 Iteration 9 RMS(Cart)= 0.13828379 RMS(Int)= 0.28815273 Iteration 10 RMS(Cart)= 0.13407997 RMS(Int)= 0.20464492 Iteration 11 RMS(Cart)= 0.13009412 RMS(Int)= 0.12183157 Iteration 12 RMS(Cart)= 0.12684668 RMS(Int)= 0.04385711 Iteration 13 RMS(Cart)= 0.07225304 RMS(Int)= 0.00348476 Iteration 14 RMS(Cart)= 0.00465432 RMS(Int)= 0.00097848 Iteration 15 RMS(Cart)= 0.00000987 RMS(Int)= 0.00097847 Iteration 16 RMS(Cart)= 0.00000000 RMS(Int)= 0.00097847 ITry= 4 IFail=0 DXMaxC= 4.87D+00 DCOld= 5.27D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.25753112 RMS(Int)= 0.85792787 Iteration 2 RMS(Cart)= 0.15115615 RMS(Int)= 0.77187561 Iteration 3 RMS(Cart)= 0.14985699 RMS(Int)= 0.68759779 Iteration 4 RMS(Cart)= 0.15112998 RMS(Int)= 0.60360939 Iteration 5 RMS(Cart)= 0.15088748 RMS(Int)= 0.51963003 Iteration 6 RMS(Cart)= 0.14915826 RMS(Int)= 0.43567144 Iteration 7 RMS(Cart)= 0.14639874 RMS(Int)= 0.35175015 Iteration 8 RMS(Cart)= 0.14285370 RMS(Int)= 0.26789502 Iteration 9 RMS(Cart)= 0.13876877 RMS(Int)= 0.18418835 Iteration 10 RMS(Cart)= 0.13447129 RMS(Int)= 0.10099356 Iteration 11 RMS(Cart)= 0.12878666 RMS(Int)= 0.02419931 Iteration 12 RMS(Cart)= 0.04084707 RMS(Int)= 0.00130599 Iteration 13 RMS(Cart)= 0.00141431 RMS(Int)= 0.00083084 Iteration 14 RMS(Cart)= 0.00000119 RMS(Int)= 0.00083083 Iteration 15 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083083 ITry= 5 IFail=0 DXMaxC= 4.43D+00 DCOld= 4.87D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.24314660 RMS(Int)= 0.75384675 Iteration 2 RMS(Cart)= 0.15002917 RMS(Int)= 0.66810080 Iteration 3 RMS(Cart)= 0.15088432 RMS(Int)= 0.58386355 Iteration 4 RMS(Cart)= 0.15202203 RMS(Int)= 0.49985675 Iteration 5 RMS(Cart)= 0.15164895 RMS(Int)= 0.41585702 Iteration 6 RMS(Cart)= 0.14985473 RMS(Int)= 0.33187482 Iteration 7 RMS(Cart)= 0.14703122 RMS(Int)= 0.24792824 Iteration 8 RMS(Cart)= 0.14341017 RMS(Int)= 0.16406374 Iteration 9 RMS(Cart)= 0.13923695 RMS(Int)= 0.08052447 Iteration 10 RMS(Cart)= 0.12463499 RMS(Int)= 0.00840557 Iteration 11 RMS(Cart)= 0.01219729 RMS(Int)= 0.00069889 Iteration 12 RMS(Cart)= 0.00008986 RMS(Int)= 0.00069686 Iteration 13 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069686 ITry= 6 IFail=0 DXMaxC= 4.00D+00 DCOld= 4.43D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.22950393 RMS(Int)= 0.64996139 Iteration 2 RMS(Cart)= 0.14957550 RMS(Int)= 0.56450869 Iteration 3 RMS(Cart)= 0.15193165 RMS(Int)= 0.48031815 Iteration 4 RMS(Cart)= 0.15289092 RMS(Int)= 0.39630375 Iteration 5 RMS(Cart)= 0.15238792 RMS(Int)= 0.31229845 Iteration 6 RMS(Cart)= 0.15052922 RMS(Int)= 0.22831470 Iteration 7 RMS(Cart)= 0.14764359 RMS(Int)= 0.14438817 Iteration 8 RMS(Cart)= 0.14394811 RMS(Int)= 0.06073927 Iteration 9 RMS(Cart)= 0.09998163 RMS(Int)= 0.00456654 Iteration 10 RMS(Cart)= 0.00642682 RMS(Int)= 0.00057664 Iteration 11 RMS(Cart)= 0.00001858 RMS(Int)= 0.00057657 Iteration 12 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057657 ITry= 7 IFail=0 DXMaxC= 3.96D+00 DCOld= 4.00D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.21626721 RMS(Int)= 0.54637595 Iteration 2 RMS(Cart)= 0.14985339 RMS(Int)= 0.46121543 Iteration 3 RMS(Cart)= 0.15300212 RMS(Int)= 0.37709713 Iteration 4 RMS(Cart)= 0.15374184 RMS(Int)= 0.29311995 Iteration 5 RMS(Cart)= 0.15310843 RMS(Int)= 0.20919054 Iteration 6 RMS(Cart)= 0.15118573 RMS(Int)= 0.12540121 Iteration 7 RMS(Cart)= 0.14823939 RMS(Int)= 0.04257540 Iteration 8 RMS(Cart)= 0.07201016 RMS(Int)= 0.00219479 Iteration 9 RMS(Cart)= 0.00294229 RMS(Int)= 0.00046996 Iteration 10 RMS(Cart)= 0.00000390 RMS(Int)= 0.00046995 Iteration 11 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046995 ITry= 8 IFail=0 DXMaxC= 3.74D+00 DCOld= 3.96D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.20329534 RMS(Int)= 0.44312506 Iteration 2 RMS(Cart)= 0.15099408 RMS(Int)= 0.35829902 Iteration 3 RMS(Cart)= 0.15401698 RMS(Int)= 0.27433283 Iteration 4 RMS(Cart)= 0.15456535 RMS(Int)= 0.19059510 Iteration 5 RMS(Cart)= 0.15381087 RMS(Int)= 0.10732768 Iteration 6 RMS(Cart)= 0.15182475 RMS(Int)= 0.02889226 Iteration 7 RMS(Cart)= 0.04884707 RMS(Int)= 0.00131296 Iteration 8 RMS(Cart)= 0.00169408 RMS(Int)= 0.00037698 Iteration 9 RMS(Cart)= 0.00000136 RMS(Int)= 0.00037698 Iteration 10 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037698 ITry= 9 IFail=0 DXMaxC= 3.35D+00 DCOld= 3.74D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.19143956 RMS(Int)= 0.34038183 Iteration 2 RMS(Cart)= 0.15256941 RMS(Int)= 0.25604915 Iteration 3 RMS(Cart)= 0.15506327 RMS(Int)= 0.17265832 Iteration 4 RMS(Cart)= 0.15537787 RMS(Int)= 0.09064502 Iteration 5 RMS(Cart)= 0.13456617 RMS(Int)= 0.02097394 Iteration 6 RMS(Cart)= 0.03587832 RMS(Int)= 0.00076292 Iteration 7 RMS(Cart)= 0.00094960 RMS(Int)= 0.00029755 Iteration 8 RMS(Cart)= 0.00000056 RMS(Int)= 0.00029755 ITry=10 IFail=0 DXMaxC= 2.80D+00 DCOld= 3.35D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05340 -0.00114 0.00490 0.01158 0.00605 2.05945 R2 2.05426 -0.00044 0.00693 0.02210 0.00915 2.06341 R3 2.90910 0.00369 -0.02161 -0.03969 -0.02558 2.88353 R4 2.86612 0.00101 -0.03375 -0.08935 -0.04268 2.82344 R5 2.05757 -0.00062 0.00967 0.02657 0.01233 2.06989 R6 2.05198 -0.00093 0.00482 0.01308 0.00613 2.05811 R7 2.85322 0.00056 -0.05559 -0.13906 -0.06949 2.78373 R8 2.03765 -0.00094 0.01184 0.02904 0.01475 2.05240 R9 2.48650 -0.00048 0.00754 0.00115 0.00766 2.49416 R10 2.03739 -0.00113 0.01266 0.02960 0.01562 2.05301 R11 2.48660 -0.00055 0.00700 -0.00093 0.00691 2.49350 R12 2.03375 -0.00076 0.00510 0.01132 0.00623 2.03998 R13 2.02882 -0.00009 0.00302 0.00643 0.00366 2.03249 R14 2.03324 -0.00075 0.00485 0.01099 0.00595 2.03918 R15 2.02900 -0.00010 0.00314 0.00664 0.00380 2.03280 A1 1.86495 0.00058 -0.04125 -0.07555 -0.04900 1.81595 A2 1.90378 -0.00070 0.00650 0.01506 0.00809 1.91187 A3 1.91840 -0.00024 0.01136 0.02436 0.01375 1.93215 A4 1.89856 0.00045 0.00392 -0.00075 0.00409 1.90265 A5 1.91341 -0.00144 0.04256 0.08816 0.05143 1.96485 A6 1.96209 0.00132 -0.02434 -0.05318 -0.02947 1.93262 A7 1.90118 -0.00045 0.00501 0.00549 0.00472 1.90589 A8 1.90748 0.00091 0.01761 0.03861 0.02157 1.92905 A9 1.95563 0.00010 -0.03174 -0.09049 -0.04118 1.91445 A10 1.86442 0.00034 -0.03906 -0.07412 -0.04601 1.81841 A11 1.91036 0.00023 -0.01256 -0.02580 -0.01551 1.89485 A12 1.92241 -0.00110 0.05992 0.14563 0.07479 1.99720 A13 2.01444 0.00143 -0.04601 -0.10926 -0.05711 1.95733 A14 2.18476 -0.00116 0.04896 0.11177 0.05995 2.24472 A15 2.08381 -0.00027 -0.00334 -0.00305 -0.00384 2.07997 A16 2.01010 0.00137 -0.05752 -0.13439 -0.07129 1.93881 A17 2.18518 -0.00131 0.05027 0.11287 0.06119 2.24638 A18 2.08790 -0.00006 0.00737 0.02145 0.00912 2.09701 A19 2.13719 -0.00113 0.03381 0.07383 0.04119 2.17838 A20 2.13045 -0.00070 0.02058 0.04134 0.02471 2.15516 A21 2.01555 0.00183 -0.05439 -0.11516 -0.06591 1.94964 A22 2.13698 -0.00118 0.03112 0.06610 0.03759 2.17457 A23 2.13058 -0.00067 0.02229 0.04660 0.02681 2.15739 A24 2.01560 0.00185 -0.05350 -0.11264 -0.06491 1.95070 D1 -3.04817 0.00024 0.14955 0.15061 0.16455 -2.88362 D2 1.20393 -0.00041 0.18366 0.21475 0.20512 1.40905 D3 -0.93192 0.00029 0.11643 0.06335 0.12285 -0.80907 D4 1.20680 -0.00031 0.19300 0.23282 0.21620 1.42301 D5 -0.82429 -0.00097 0.22710 0.29696 0.25678 -0.56751 D6 -2.96013 -0.00027 0.15987 0.14556 0.17451 -2.78562 D7 -0.91570 0.00033 0.15233 0.15667 0.16793 -0.74777 D8 -2.94679 -0.00032 0.18643 0.22081 0.20850 -2.73828 D9 1.20055 0.00038 0.11920 0.06941 0.12623 1.32679 D10 2.42145 0.00090 0.69938 2.69308 0.96839 -2.89335 D11 -0.73991 0.00090 0.66899 2.66057 0.93513 0.19523 D12 -1.81673 0.00061 0.68098 2.66765 0.94772 -0.86901 D13 1.30509 0.00061 0.65059 2.63514 0.91446 2.21956 D14 0.29728 0.00106 0.69955 2.69276 0.96858 1.26586 D15 -2.86408 0.00106 0.66916 2.66025 0.93532 -1.92875 D16 -0.77132 -0.00017 -0.79117 -2.16554 -1.00849 -1.77981 D17 2.36730 -0.00018 -0.83482 -2.19227 -1.05393 1.31337 D18 1.33963 -0.00052 -0.81458 -2.23551 -1.03809 0.30154 D19 -1.80493 -0.00053 -0.85823 -2.26224 -1.08354 -2.88846 D20 -2.89864 -0.00062 -0.83426 -2.25568 -1.06042 2.32412 D21 0.23998 -0.00063 -0.87791 -2.28240 -1.10587 -0.86589 D22 0.02270 0.00020 0.02529 0.08297 0.03386 0.05656 D23 -3.11820 0.00006 0.03066 0.06526 0.03746 -3.08073 D24 -3.13939 0.00022 -0.00644 0.04823 -0.00189 -3.14128 D25 0.00290 0.00008 -0.00107 0.03053 0.00171 0.00461 D26 -0.01603 0.00040 0.00327 0.03663 0.00754 -0.00849 D27 3.13367 0.00009 0.03416 0.02728 0.03749 -3.11203 D28 3.12247 0.00040 -0.04186 0.00858 -0.04161 3.08086 D29 -0.01101 0.00009 -0.01098 -0.00078 -0.01166 -0.02268 Item Value Threshold Converged? Maximum Force 0.003691 0.000450 NO RMS Force 0.000896 0.000300 NO Maximum Displacement 2.802914 0.001800 NO RMS Displacement 0.758395 0.001200 NO Predicted change in Energy=-3.944355D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.635039 -0.104269 -0.258181 2 1 0 -2.217078 -1.092362 -0.449687 3 1 0 -3.691923 -0.209969 -0.511332 4 6 0 -1.997064 0.911376 -1.201480 5 1 0 -2.212212 1.922917 -0.840559 6 1 0 -2.469816 0.871567 -2.181820 7 6 0 -2.423332 0.291692 1.166854 8 1 0 -3.033517 1.144434 1.449840 9 6 0 -0.536439 0.721189 -1.221254 10 1 0 -0.036661 1.468788 -0.611667 11 6 0 -1.662659 -0.285747 2.077871 12 1 0 -1.022150 -1.135712 1.897161 13 1 0 -1.612381 0.039668 3.101773 14 6 0 0.164483 -0.225094 -1.816529 15 1 0 -0.261096 -1.032249 -2.392565 16 1 0 1.235778 -0.300557 -1.755000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089813 0.000000 3 H 1.091908 1.719763 0.000000 4 C 1.525896 2.151410 2.146221 0.000000 5 H 2.151146 3.040512 2.616704 1.095340 0.000000 6 H 2.163318 2.630814 2.335337 1.089103 1.723566 7 C 1.494098 2.138072 2.162706 2.484899 2.595222 8 H 2.152993 3.045985 2.472671 2.856230 2.554702 9 C 2.452144 2.590142 3.365728 1.473087 2.096972 10 H 3.057945 3.367483 4.023584 2.121736 2.234199 11 C 2.536847 2.710453 3.290536 3.507003 3.701005 12 H 2.882843 2.633899 3.712887 3.839610 4.273941 13 H 3.515087 3.776244 4.176283 4.407476 4.410035 14 C 3.206301 2.879626 4.071318 2.518359 3.348902 15 H 3.324507 2.757582 3.998219 2.865300 3.866340 16 H 4.154782 3.775316 5.083026 3.496631 4.203412 6 7 8 9 10 6 H 0.000000 7 C 3.398829 0.000000 8 H 3.685264 1.086082 0.000000 9 C 2.164081 3.073743 3.680934 0.000000 10 H 2.956737 3.200764 3.651870 1.086406 0.000000 11 C 4.487298 1.319853 2.078243 3.628570 3.599427 12 H 4.771058 2.129352 3.073232 3.661764 3.748176 13 H 5.416974 2.113071 2.443157 4.506738 4.279593 14 C 2.876740 3.983018 4.771999 1.319506 2.088394 15 H 2.923589 4.370074 5.214244 2.126577 3.078499 16 H 3.909920 4.719860 5.530449 2.114143 2.461075 11 12 13 14 15 11 C 0.000000 12 H 1.079513 0.000000 13 H 1.075546 1.783530 0.000000 14 C 4.302148 4.003601 5.236128 0.000000 15 H 4.744095 4.357942 5.758709 1.079089 0.000000 16 H 4.805419 4.374243 5.640568 1.075711 1.783955 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.515888 0.833264 -0.620258 2 1 0 -0.212037 0.213399 -1.463546 3 1 0 -0.807687 1.780206 -1.078970 4 6 0 0.681379 1.072341 0.295031 5 1 0 0.327962 1.459962 1.256600 6 1 0 1.310294 1.869347 -0.099169 7 6 0 -1.636045 0.190632 0.131143 8 1 0 -2.120869 0.882197 0.813974 9 6 0 1.386370 -0.199129 0.532388 10 1 0 1.140819 -0.605702 1.509466 11 6 0 -2.106323 -1.037359 0.017616 12 1 0 -1.696305 -1.796810 -0.630818 13 1 0 -2.957319 -1.399923 0.566389 14 6 0 2.181953 -0.866048 -0.282083 15 1 0 2.429835 -0.556769 -1.285744 16 1 0 2.636631 -1.808109 -0.031200 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9920670 2.2176693 1.8630486 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6683733281 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= 9.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\UCL\Physical\react_gauche_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984262 0.175970 0.014337 -0.007512 Ang= 20.36 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723160. 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) = -231.680914487 A.U. after 14 cycles NFock= 14 Conv=0.19D-08 -V/T= 2.0015 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 -0.005737648 -0.024198072 -0.005721267 2 1 0.002556107 0.004839777 0.000833450 3 1 0.000367733 0.006140299 0.009687589 4 6 -0.022436888 0.013982868 -0.010319312 5 1 -0.000099631 -0.006555911 -0.000424058 6 1 0.006631738 -0.006713922 -0.000312310 7 6 -0.013750129 0.004075242 0.016217445 8 1 0.005738869 -0.003108833 0.002329539 9 6 0.032395358 0.010471161 0.002884577 10 1 0.005943021 -0.008439803 -0.006835546 11 6 0.005211547 -0.005458863 -0.000236270 12 1 -0.005469289 0.001360838 -0.007762843 13 1 -0.003253065 0.006959936 -0.002890225 14 6 -0.000497508 -0.005408610 -0.001888656 15 1 -0.006538471 0.005978286 -0.000193470 16 1 -0.001061744 0.006075607 0.004631357 ------------------------------------------------------------------- Cartesian Forces: Max 0.032395358 RMS 0.009101507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028883414 RMS 0.007038612 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 4 DE= 7.69D-03 DEPred=-3.94D-03 R=-1.95D+00 Trust test=-1.95D+00 RLast= 3.53D+00 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00159 0.00254 0.00316 0.01307 0.01357 Eigenvalues --- 0.02682 0.02686 0.02716 0.02739 0.03991 Eigenvalues --- 0.04043 0.05363 0.05529 0.08905 0.09206 Eigenvalues --- 0.12609 0.13351 0.15999 0.16000 0.16002 Eigenvalues --- 0.16036 0.16101 0.17391 0.21965 0.22002 Eigenvalues --- 0.22324 0.23918 0.28185 0.29488 0.34836 Eigenvalues --- 0.37207 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37240 0.37273 0.37297 0.39935 Eigenvalues --- 0.53930 0.60360 RFO step: Lambda=-1.34991104D-03 EMin= 1.59293130D-03 Quartic linear search produced a step of -0.75962. Iteration 1 RMS(Cart)= 0.17449763 RMS(Int)= 0.20527622 Iteration 2 RMS(Cart)= 0.16406231 RMS(Int)= 0.12222975 Iteration 3 RMS(Cart)= 0.16083651 RMS(Int)= 0.04531151 Iteration 4 RMS(Cart)= 0.08079564 RMS(Int)= 0.00351946 Iteration 5 RMS(Cart)= 0.00522918 RMS(Int)= 0.00010416 Iteration 6 RMS(Cart)= 0.00001017 RMS(Int)= 0.00010371 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05945 -0.00355 -0.00460 -0.00243 -0.00702 2.05243 R2 2.06341 -0.00320 -0.00695 -0.00175 -0.00870 2.05471 R3 2.88353 0.01994 0.01943 0.01141 0.03084 2.91436 R4 2.82344 0.00669 0.03242 0.00205 0.03448 2.85791 R5 2.06989 -0.00617 -0.00936 -0.00336 -0.01272 2.05717 R6 2.05811 -0.00235 -0.00466 -0.00164 -0.00629 2.05181 R7 2.78373 0.02888 0.05279 0.01633 0.06912 2.85285 R8 2.05240 -0.00506 -0.01120 -0.00187 -0.01307 2.03933 R9 2.49416 -0.01079 -0.00582 -0.00155 -0.00737 2.48679 R10 2.05301 -0.00691 -0.01186 -0.00284 -0.01470 2.03831 R11 2.49350 -0.01022 -0.00525 -0.00146 -0.00671 2.48680 R12 2.03998 -0.00302 -0.00473 -0.00147 -0.00620 2.03378 R13 2.03249 -0.00080 -0.00278 -0.00048 -0.00327 2.02922 R14 2.03918 -0.00179 -0.00452 -0.00080 -0.00531 2.03387 R15 2.03280 -0.00122 -0.00289 -0.00070 -0.00359 2.02921 A1 1.81595 0.00432 0.03722 0.01072 0.04794 1.86389 A2 1.91187 -0.00340 -0.00615 0.00013 -0.00605 1.90582 A3 1.93215 -0.00110 -0.01045 0.00054 -0.00988 1.92226 A4 1.90265 0.00180 -0.00311 0.00209 -0.00115 1.90150 A5 1.96485 -0.00822 -0.03907 -0.01158 -0.05066 1.91418 A6 1.93262 0.00638 0.02238 -0.00108 0.02124 1.95386 A7 1.90589 -0.00595 -0.00358 -0.00290 -0.00649 1.89941 A8 1.92905 -0.00325 -0.01639 -0.00362 -0.01997 1.90908 A9 1.91445 0.01455 0.03128 0.00627 0.03759 1.95204 A10 1.81841 0.00470 0.03495 0.00573 0.04067 1.85908 A11 1.89485 -0.00204 0.01178 0.00171 0.01353 1.90838 A12 1.99720 -0.00887 -0.05681 -0.00719 -0.06397 1.93323 A13 1.95733 0.01057 0.04338 0.00941 0.05249 2.00983 A14 2.24472 -0.01189 -0.04554 -0.00927 -0.05511 2.18961 A15 2.07997 0.00139 0.00292 0.00116 0.00378 2.08375 A16 1.93881 0.01699 0.05416 0.01623 0.07030 2.00911 A17 2.24638 -0.01313 -0.04648 -0.01053 -0.05710 2.18927 A18 2.09701 -0.00385 -0.00692 -0.00520 -0.01221 2.08480 A19 2.17838 -0.00697 -0.03129 -0.00680 -0.03810 2.14027 A20 2.15516 -0.00440 -0.01877 -0.00529 -0.02407 2.13109 A21 1.94964 0.01138 0.05007 0.01211 0.06216 2.01181 A22 2.17457 -0.00582 -0.02855 -0.00560 -0.03427 2.14030 A23 2.15739 -0.00480 -0.02036 -0.00538 -0.02587 2.13152 A24 1.95070 0.01067 0.04930 0.01149 0.06067 2.01137 D1 -2.88362 -0.00030 -0.12499 -0.01898 -0.14395 -3.02756 D2 1.40905 -0.00079 -0.15581 -0.02223 -0.17803 1.23102 D3 -0.80907 0.00230 -0.09332 -0.01491 -0.10823 -0.91730 D4 1.42301 -0.00458 -0.16423 -0.03287 -0.19711 1.22590 D5 -0.56751 -0.00507 -0.19505 -0.03611 -0.23119 -0.79870 D6 -2.78562 -0.00198 -0.13256 -0.02880 -0.16139 -2.94702 D7 -0.74777 0.00025 -0.12756 -0.01893 -0.14647 -0.89424 D8 -2.73828 -0.00024 -0.15838 -0.02218 -0.18056 -2.91884 D9 1.32679 0.00285 -0.09589 -0.01486 -0.11076 1.21603 D10 -2.89335 -0.00149 -0.73561 0.08949 -0.64621 2.74363 D11 0.19523 0.00047 -0.71035 0.11921 -0.59099 -0.39576 D12 -0.86901 -0.00193 -0.71991 0.09601 -0.62409 -1.49310 D13 2.21956 0.00003 -0.69465 0.12574 -0.56886 1.65069 D14 1.26586 -0.00077 -0.73575 0.08969 -0.64614 0.61972 D15 -1.92875 0.00118 -0.71049 0.11942 -0.59091 -2.51967 D16 -1.77981 0.00107 0.76607 -0.06691 0.69903 -1.08078 D17 1.31337 0.00151 0.80059 -0.05484 0.74582 2.05919 D18 0.30154 0.00115 0.78856 -0.06574 0.72273 1.02427 D19 -2.88846 0.00160 0.82308 -0.05367 0.76952 -2.11895 D20 2.32412 0.00039 0.80552 -0.06172 0.74372 3.06784 D21 -0.86589 0.00083 0.84004 -0.04965 0.79051 -0.07538 D22 0.05656 -0.00236 -0.02572 -0.02068 -0.04623 0.01034 D23 -3.08073 -0.00328 -0.02846 -0.02897 -0.05725 -3.13799 D24 -3.14128 -0.00008 0.00144 0.01104 0.01231 -3.12897 D25 0.00461 -0.00100 -0.00130 0.00275 0.00128 0.00589 D26 -0.00849 0.00202 -0.00573 0.01418 0.00860 0.00010 D27 -3.11203 -0.00002 -0.02848 -0.00412 -0.03245 3.13871 D28 3.08086 0.00297 0.03161 0.02769 0.05915 3.14001 D29 -0.02268 0.00092 0.00886 0.00939 0.01810 -0.00457 Item Value Threshold Converged? Maximum Force 0.028883 0.000450 NO RMS Force 0.007039 0.000300 NO Maximum Displacement 1.862960 0.001800 NO RMS Displacement 0.523654 0.001200 NO Predicted change in Energy=-2.137258D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.563398 -0.195346 -0.095447 2 1 0 -2.158822 -1.201321 -0.158206 3 1 0 -3.637317 -0.278838 -0.243644 4 6 0 -1.966626 0.662859 -1.229364 5 1 0 -2.283825 1.695232 -1.092780 6 1 0 -2.375796 0.337532 -2.181018 7 6 0 -2.281946 0.394906 1.268213 8 1 0 -2.287655 1.473192 1.311386 9 6 0 -0.458313 0.601261 -1.246134 10 1 0 0.025115 0.977492 -0.358337 11 6 0 -2.037636 -0.293951 2.362526 12 1 0 -2.007987 -1.369683 2.376574 13 1 0 -1.847336 0.182190 3.306009 14 6 0 0.275329 0.135005 -2.234119 15 1 0 -0.153024 -0.253672 -3.141763 16 1 0 1.348129 0.118813 -2.190471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086097 0.000000 3 H 1.087306 1.744770 0.000000 4 C 1.542214 2.158585 2.156304 0.000000 5 H 2.155718 3.046157 2.539670 1.088606 0.000000 6 H 2.160731 2.550866 2.392648 1.085773 1.742432 7 C 1.512343 2.144241 2.139316 2.531624 2.695392 8 H 2.199826 3.054393 2.703575 2.686096 2.414401 9 C 2.527854 2.706404 3.447553 1.509663 2.133725 10 H 2.853955 3.091417 3.873619 2.196523 2.527007 11 C 2.515508 2.681808 3.057994 3.717822 3.994571 12 H 2.792568 2.544838 3.272644 4.139532 4.637478 13 H 3.496452 3.743248 4.002076 4.562333 4.672169 14 C 3.569513 3.467027 4.409315 2.512872 3.207216 15 H 3.885016 3.717914 4.532111 2.790421 3.540745 16 H 4.448356 4.262812 5.366836 3.493897 4.108664 6 7 8 9 10 6 H 0.000000 7 C 3.450984 0.000000 8 H 3.673470 1.079165 0.000000 9 C 2.149489 3.112902 3.263076 0.000000 10 H 3.081573 2.882291 2.895272 1.078627 0.000000 11 C 4.599664 1.315953 2.071279 4.039565 3.643432 12 H 4.880728 2.101735 3.048733 4.405691 4.137930 13 H 5.514604 2.094456 2.416420 4.777761 4.191182 14 C 2.659381 4.344368 4.574958 1.315956 2.071461 15 H 2.492644 4.939722 5.231563 2.101791 3.048764 16 H 3.730355 5.021570 5.226497 2.094699 2.417522 11 12 13 14 15 11 C 0.000000 12 H 1.076232 0.000000 13 H 1.073817 1.816031 0.000000 14 C 5.163618 5.360606 5.933039 0.000000 15 H 5.818125 5.927766 6.680901 1.076278 0.000000 16 H 5.688898 5.859780 6.358168 1.073810 1.815809 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624879 0.829239 -0.447132 2 1 0 -0.476726 0.380379 -1.424978 3 1 0 -1.003732 1.834167 -0.616903 4 6 0 0.732421 0.921819 0.279221 5 1 0 0.562651 1.263141 1.298898 6 1 0 1.347219 1.677129 -0.200813 7 6 0 -1.636305 0.030753 0.344460 8 1 0 -1.574193 0.145294 1.415730 9 6 0 1.445234 -0.408620 0.309430 10 1 0 0.926090 -1.194271 0.835430 11 6 0 -2.550109 -0.765548 -0.167985 12 1 0 -2.651117 -0.926958 -1.227239 13 1 0 -3.245501 -1.305975 0.446386 14 6 0 2.611907 -0.661886 -0.244171 15 1 0 3.173020 0.082722 -0.781836 16 1 0 3.072667 -1.630167 -0.187611 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9375058 1.7513577 1.5802872 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 216.3231767983 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= 9.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "H:\UCL\Physical\react_gauche_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996631 0.081829 0.005626 0.000029 Ang= 9.41 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994624 -0.102900 -0.008516 0.007886 Ang= -11.89 deg. Keep R1 ints in memory in canonical form, NReq=4722768. 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) = -231.690658050 A.U. after 11 cycles NFock= 11 Conv=0.63D-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 -0.000518331 -0.004732448 0.001903209 2 1 -0.000431490 0.001175822 0.000515413 3 1 -0.000333344 0.002628591 0.000755707 4 6 -0.000640582 0.001823744 -0.005028464 5 1 0.000292049 -0.000685824 0.000613418 6 1 0.002874096 -0.001100851 0.000136119 7 6 0.001079512 0.001144569 0.000780938 8 1 -0.001725736 -0.001316986 0.000763138 9 6 0.000887031 0.002133247 0.001448666 10 1 -0.000669494 -0.001214506 -0.001198892 11 6 0.001650970 -0.002034283 0.001725607 12 1 -0.000196414 0.001009612 -0.002043465 13 1 -0.000773704 0.001294109 -0.000627343 14 6 0.000157410 -0.001305018 -0.002799826 15 1 -0.001465209 0.000965275 0.001413280 16 1 -0.000186764 0.000214945 0.001642495 ------------------------------------------------------------------- Cartesian Forces: Max 0.005028464 RMS 0.001642525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003719832 RMS 0.001130185 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 6 DE= -2.06D-03 DEPred=-2.14D-03 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 1.12D+00 DXNew= 1.2000D+00 3.3720D+00 Trust test= 9.62D-01 RLast= 1.12D+00 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00047 0.00261 0.00454 0.01268 0.01429 Eigenvalues --- 0.02681 0.02696 0.02708 0.02788 0.03990 Eigenvalues --- 0.04052 0.05361 0.05580 0.09129 0.09410 Eigenvalues --- 0.12773 0.13395 0.16000 0.16000 0.16007 Eigenvalues --- 0.16086 0.16215 0.17129 0.21938 0.22234 Eigenvalues --- 0.22354 0.24110 0.28278 0.29626 0.34702 Eigenvalues --- 0.37208 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37268 0.37296 0.39123 Eigenvalues --- 0.53931 0.60044 RFO step: Lambda=-1.72490448D-03 EMin= 4.65402630D-04 Quartic linear search produced a step of 0.49680. Iteration 1 RMS(Cart)= 0.13694945 RMS(Int)= 0.05064870 Iteration 2 RMS(Cart)= 0.08806728 RMS(Int)= 0.00422145 Iteration 3 RMS(Cart)= 0.00560447 RMS(Int)= 0.00004256 Iteration 4 RMS(Cart)= 0.00001390 RMS(Int)= 0.00004054 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05243 -0.00128 -0.00048 -0.00281 -0.00329 2.04914 R2 2.05471 0.00002 0.00022 0.00049 0.00072 2.05543 R3 2.91436 0.00372 0.00261 0.00690 0.00951 2.92387 R4 2.85791 0.00058 -0.00408 -0.00252 -0.00659 2.85132 R5 2.05717 -0.00066 -0.00020 -0.00127 -0.00147 2.05570 R6 2.05181 -0.00087 -0.00008 -0.00172 -0.00180 2.05002 R7 2.85285 -0.00131 -0.00019 -0.00831 -0.00849 2.84436 R8 2.03933 -0.00128 0.00083 -0.00155 -0.00072 2.03861 R9 2.48679 -0.00080 0.00014 0.00099 0.00113 2.48792 R10 2.03831 -0.00171 0.00046 -0.00262 -0.00216 2.03615 R11 2.48680 -0.00098 0.00010 0.00062 0.00072 2.48751 R12 2.03378 -0.00104 0.00002 -0.00188 -0.00186 2.03192 R13 2.02922 -0.00011 0.00020 -0.00017 0.00003 2.02925 R14 2.03387 -0.00096 0.00032 -0.00157 -0.00125 2.03262 R15 2.02921 -0.00012 0.00010 -0.00021 -0.00010 2.02910 A1 1.86389 0.00112 -0.00052 0.00876 0.00823 1.87213 A2 1.90582 -0.00087 0.00101 -0.00122 -0.00021 1.90561 A3 1.92226 -0.00082 0.00192 -0.00331 -0.00139 1.92088 A4 1.90150 -0.00032 0.00146 -0.00228 -0.00083 1.90067 A5 1.91418 -0.00144 0.00038 -0.00301 -0.00263 1.91155 A6 1.95386 0.00228 -0.00409 0.00142 -0.00267 1.95119 A7 1.89941 -0.00046 -0.00088 0.00047 -0.00046 1.89895 A8 1.90908 0.00128 0.00080 0.00634 0.00712 1.91620 A9 1.95204 -0.00031 -0.00178 -0.00939 -0.01120 1.94084 A10 1.85908 0.00075 -0.00265 0.01037 0.00770 1.86679 A11 1.90838 0.00040 -0.00098 0.00071 -0.00030 1.90808 A12 1.93323 -0.00159 0.00538 -0.00742 -0.00203 1.93120 A13 2.00983 0.00110 -0.00229 0.00030 -0.00211 2.00772 A14 2.18961 -0.00131 0.00241 -0.00203 0.00026 2.18987 A15 2.08375 0.00021 -0.00003 0.00180 0.00166 2.08541 A16 2.00911 0.00141 -0.00049 0.00135 0.00072 2.00983 A17 2.18927 -0.00256 0.00203 -0.00750 -0.00561 2.18367 A18 2.08480 0.00114 -0.00154 0.00610 0.00442 2.08922 A19 2.14027 -0.00172 0.00153 -0.00593 -0.00441 2.13587 A20 2.13109 -0.00068 0.00032 -0.00213 -0.00182 2.12927 A21 2.01181 0.00239 -0.00186 0.00811 0.00624 2.01805 A22 2.14030 -0.00167 0.00165 -0.00573 -0.00409 2.13621 A23 2.13152 -0.00078 0.00047 -0.00262 -0.00216 2.12936 A24 2.01137 0.00245 -0.00211 0.00837 0.00625 2.01762 D1 -3.02756 0.00045 0.01024 -0.02508 -0.01484 -3.04241 D2 1.23102 -0.00089 0.01346 -0.04122 -0.02778 1.20324 D3 -0.91730 0.00045 0.00726 -0.02986 -0.02258 -0.93988 D4 1.22590 -0.00023 0.00949 -0.03360 -0.02411 1.20179 D5 -0.79870 -0.00156 0.01271 -0.04974 -0.03704 -0.83574 D6 -2.94702 -0.00023 0.00651 -0.03837 -0.03184 -2.97886 D7 -0.89424 0.00033 0.01066 -0.02917 -0.01851 -0.91275 D8 -2.91884 -0.00101 0.01388 -0.04531 -0.03145 -2.95029 D9 1.21603 0.00032 0.00769 -0.03395 -0.02625 1.18978 D10 2.74363 0.00117 0.16006 0.21454 0.37459 3.11823 D11 -0.39576 0.00066 0.17097 0.18003 0.35101 -0.04475 D12 -1.49310 0.00118 0.16078 0.22146 0.38223 -1.11087 D13 1.65069 0.00067 0.17169 0.18695 0.35864 2.00933 D14 0.61972 0.00130 0.16019 0.21745 0.37763 0.99736 D15 -2.51967 0.00079 0.17110 0.18294 0.35405 -2.16562 D16 -1.08078 0.00071 -0.15374 0.05768 -0.09607 -1.17685 D17 2.05919 0.00022 -0.15307 0.02514 -0.12791 1.93128 D18 1.02427 0.00020 -0.15667 0.05269 -0.10398 0.92029 D19 -2.11895 -0.00028 -0.15600 0.02015 -0.13582 -2.25477 D20 3.06784 0.00042 -0.15734 0.06142 -0.09595 2.97188 D21 -0.07538 -0.00006 -0.15667 0.02887 -0.12780 -0.20318 D22 0.01034 0.00048 -0.00614 0.02487 0.01874 0.02907 D23 -3.13799 0.00078 -0.00983 0.03543 0.02560 -3.11238 D24 -3.12897 -0.00005 0.00517 -0.01098 -0.00581 -3.13478 D25 0.00589 0.00025 0.00148 -0.00042 0.00106 0.00695 D26 0.00010 0.00048 0.00802 0.02268 0.03072 0.03082 D27 3.13871 0.00066 0.00250 0.03067 0.03319 -3.11129 D28 3.14001 -0.00003 0.00872 -0.01117 -0.00247 3.13754 D29 -0.00457 0.00016 0.00320 -0.00318 0.00000 -0.00457 Item Value Threshold Converged? Maximum Force 0.003720 0.000450 NO RMS Force 0.001130 0.000300 NO Maximum Displacement 0.963535 0.001800 NO RMS Displacement 0.214662 0.001200 NO Predicted change in Energy=-1.836739D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.650361 -0.144600 -0.142252 2 1 0 -2.286746 -1.162835 -0.224777 3 1 0 -3.723505 -0.169828 -0.317711 4 6 0 -1.983952 0.723462 -1.236025 5 1 0 -2.274044 1.761007 -1.085291 6 1 0 -2.353134 0.430424 -2.213099 7 6 0 -2.378139 0.391556 1.241609 8 1 0 -2.688703 1.411635 1.405206 9 6 0 -0.483918 0.612513 -1.180191 10 1 0 -0.025472 1.038741 -0.303192 11 6 0 -1.829963 -0.285188 2.228942 12 1 0 -1.498106 -1.301656 2.115732 13 1 0 -1.685542 0.144835 3.202255 14 6 0 0.265487 0.017484 -2.084112 15 1 0 -0.146677 -0.425630 -2.973336 16 1 0 1.331669 -0.056249 -1.980332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084356 0.000000 3 H 1.087685 1.748993 0.000000 4 C 1.547247 2.161578 2.160396 0.000000 5 H 2.159231 3.047868 2.533424 1.087830 0.000000 6 H 2.169655 2.548785 2.414687 1.084822 1.746040 7 C 1.508854 2.138872 2.134629 2.530655 2.701980 8 H 2.194986 3.073485 2.557397 2.818928 2.548838 9 C 2.518733 2.704600 3.442506 1.505168 2.128990 10 H 2.883789 3.156967 3.890539 2.192082 2.487856 11 C 2.513042 2.645686 3.175571 3.612075 3.920238 12 H 2.786568 2.473703 3.486414 3.946064 4.497614 13 H 3.492903 3.716987 4.079518 4.485776 4.619675 14 C 3.507030 3.371078 4.366613 2.505520 3.238323 15 H 3.789782 3.560609 4.462227 2.777453 3.587728 16 H 4.386674 4.171262 5.322780 3.486443 4.135781 6 7 8 9 10 6 H 0.000000 7 C 3.455017 0.000000 8 H 3.763975 1.078784 0.000000 9 C 2.143367 3.082533 3.490551 0.000000 10 H 3.071775 2.887957 3.185981 1.077483 0.000000 11 C 4.529629 1.316551 2.072483 3.773578 3.379450 12 H 4.740248 2.098932 3.047018 3.944074 3.673867 13 H 5.463817 2.093966 2.416712 4.568200 3.980333 14 C 2.654116 4.264868 4.779773 1.316336 2.073475 15 H 2.485808 4.838696 5.386007 2.099248 3.047744 16 H 3.724084 4.933974 5.457100 2.093758 2.419428 11 12 13 14 15 11 C 0.000000 12 H 1.075245 0.000000 13 H 1.073832 1.818791 0.000000 14 C 4.804681 4.742264 5.636346 0.000000 15 H 5.469632 5.337826 6.389950 1.075616 0.000000 16 H 5.269375 5.131900 6.000266 1.073755 1.818792 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621164 0.879087 -0.507210 2 1 0 -0.449890 0.385036 -1.457161 3 1 0 -0.980803 1.882171 -0.725250 4 6 0 0.718062 0.982706 0.260716 5 1 0 0.523488 1.386309 1.251988 6 1 0 1.376672 1.682748 -0.242287 7 6 0 -1.664609 0.130347 0.284782 8 1 0 -1.881484 0.542125 1.258013 9 6 0 1.376034 -0.364666 0.391842 10 1 0 0.857367 -1.068274 1.021833 11 6 0 -2.317692 -0.935676 -0.127993 12 1 0 -2.134545 -1.387953 -1.086144 13 1 0 -3.070137 -1.410304 0.473397 14 6 0 2.481681 -0.730314 -0.221825 15 1 0 3.031886 -0.064821 -0.863185 16 1 0 2.893572 -1.715946 -0.113077 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9176655 1.9343721 1.6785848 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 217.8033962499 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= 9.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\UCL\Physical\react_gauche_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999133 0.040516 0.007566 -0.005877 Ang= 4.77 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722943. 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) = -231.692140941 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000200845 -0.003340374 0.000822119 2 1 0.000199628 0.000389868 -0.000157532 3 1 0.000244691 0.001736121 0.000984157 4 6 -0.001135420 0.003299257 -0.002729999 5 1 -0.000516635 -0.000532903 0.000119322 6 1 0.001350762 -0.001578281 0.000340833 7 6 -0.002864177 0.000602166 0.001862326 8 1 0.000087823 -0.000914059 0.000126334 9 6 0.003116375 -0.000004527 0.001292242 10 1 -0.000220087 -0.001202711 -0.001127667 11 6 0.001405282 -0.000760397 0.000411240 12 1 -0.001081397 0.000345645 -0.001247723 13 1 0.000189850 0.001066714 -0.000658476 14 6 0.000246311 -0.000333990 -0.001550203 15 1 -0.001078594 0.000555627 0.000751579 16 1 -0.000145258 0.000671844 0.000761447 ------------------------------------------------------------------- Cartesian Forces: Max 0.003340374 RMS 0.001296143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002701700 RMS 0.000873958 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 Update second derivatives using D2CorX and points 6 7 DE= -1.48D-03 DEPred=-1.84D-03 R= 8.07D-01 TightC=F SS= 1.41D+00 RLast= 9.47D-01 DXNew= 2.0182D+00 2.8412D+00 Trust test= 8.07D-01 RLast= 9.47D-01 DXMaxT set to 2.02D+00 ITU= 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00155 0.00270 0.00337 0.01275 0.01483 Eigenvalues --- 0.02682 0.02702 0.02728 0.02860 0.04032 Eigenvalues --- 0.04120 0.05184 0.05396 0.09066 0.09384 Eigenvalues --- 0.12592 0.13273 0.15064 0.16000 0.16001 Eigenvalues --- 0.16022 0.16088 0.16726 0.20904 0.22021 Eigenvalues --- 0.22398 0.24014 0.28021 0.29294 0.34601 Eigenvalues --- 0.37018 0.37217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37245 0.37268 0.37305 0.37801 Eigenvalues --- 0.53935 0.59172 RFO step: Lambda=-7.29722440D-04 EMin= 1.55332278D-03 Quartic linear search produced a step of 0.11776. Iteration 1 RMS(Cart)= 0.06581238 RMS(Int)= 0.00201142 Iteration 2 RMS(Cart)= 0.00293761 RMS(Int)= 0.00004072 Iteration 3 RMS(Cart)= 0.00000479 RMS(Int)= 0.00004062 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04914 -0.00029 -0.00039 -0.00169 -0.00208 2.04706 R2 2.05543 -0.00044 0.00008 -0.00179 -0.00171 2.05372 R3 2.92387 0.00270 0.00112 0.00719 0.00831 2.93219 R4 2.85132 0.00017 -0.00078 0.00089 0.00011 2.85143 R5 2.05570 -0.00035 -0.00017 -0.00126 -0.00144 2.05426 R6 2.05002 -0.00034 -0.00021 -0.00190 -0.00211 2.04791 R7 2.84436 0.00194 -0.00100 0.00210 0.00110 2.84546 R8 2.03861 -0.00087 -0.00008 -0.00255 -0.00263 2.03598 R9 2.48792 -0.00124 0.00013 0.00097 0.00110 2.48902 R10 2.03615 -0.00149 -0.00025 -0.00412 -0.00437 2.03177 R11 2.48751 -0.00093 0.00008 0.00146 0.00155 2.48906 R12 2.03192 -0.00053 -0.00022 -0.00173 -0.00195 2.02997 R13 2.02925 -0.00014 0.00000 -0.00060 -0.00060 2.02865 R14 2.03262 -0.00044 -0.00015 -0.00166 -0.00181 2.03081 R15 2.02910 -0.00012 -0.00001 -0.00044 -0.00046 2.02865 A1 1.87213 0.00080 0.00097 0.01002 0.01101 1.88313 A2 1.90561 -0.00072 -0.00002 -0.00090 -0.00093 1.90468 A3 1.92088 -0.00004 -0.00016 0.00317 0.00301 1.92388 A4 1.90067 -0.00014 -0.00010 -0.00392 -0.00404 1.89663 A5 1.91155 -0.00129 -0.00031 -0.01085 -0.01118 1.90038 A6 1.95119 0.00136 -0.00031 0.00275 0.00242 1.95361 A7 1.89895 -0.00097 -0.00005 -0.00097 -0.00103 1.89792 A8 1.91620 -0.00022 0.00084 -0.00342 -0.00266 1.91354 A9 1.94084 0.00137 -0.00132 -0.00149 -0.00286 1.93798 A10 1.86679 0.00076 0.00091 0.01018 0.01112 1.87791 A11 1.90808 0.00040 -0.00004 0.00974 0.00972 1.91780 A12 1.93120 -0.00137 -0.00024 -0.01333 -0.01360 1.91760 A13 2.00772 0.00092 -0.00025 0.00499 0.00457 2.01229 A14 2.18987 -0.00143 0.00003 -0.00730 -0.00744 2.18243 A15 2.08541 0.00052 0.00019 0.00297 0.00299 2.08840 A16 2.00983 0.00144 0.00008 0.00545 0.00551 2.01534 A17 2.18367 -0.00185 -0.00066 -0.00942 -0.01011 2.17355 A18 2.08922 0.00041 0.00052 0.00433 0.00482 2.09404 A19 2.13587 -0.00135 -0.00052 -0.00883 -0.00935 2.12651 A20 2.12927 -0.00039 -0.00021 -0.00286 -0.00308 2.12619 A21 2.01805 0.00173 0.00074 0.01170 0.01243 2.03048 A22 2.13621 -0.00117 -0.00048 -0.00815 -0.00863 2.12758 A23 2.12936 -0.00043 -0.00025 -0.00298 -0.00324 2.12612 A24 2.01762 0.00160 0.00074 0.01112 0.01186 2.02947 D1 -3.04241 -0.00023 -0.00175 -0.01086 -0.01260 -3.05501 D2 1.20324 -0.00046 -0.00327 -0.02062 -0.02389 1.17935 D3 -0.93988 0.00049 -0.00266 -0.00033 -0.00300 -0.94287 D4 1.20179 -0.00072 -0.00284 -0.02015 -0.02298 1.17881 D5 -0.83574 -0.00095 -0.00436 -0.02991 -0.03427 -0.87002 D6 -2.97886 0.00001 -0.00375 -0.00962 -0.01337 -2.99223 D7 -0.91275 0.00012 -0.00218 -0.00566 -0.00784 -0.92060 D8 -2.95029 -0.00011 -0.00370 -0.01543 -0.01913 -2.96942 D9 1.18978 0.00085 -0.00309 0.00486 0.00177 1.19154 D10 3.11823 -0.00007 0.04411 0.03806 0.08217 -3.08278 D11 -0.04475 0.00049 0.04134 0.07470 0.11604 0.07129 D12 -1.11087 0.00011 0.04501 0.04564 0.09064 -1.02024 D13 2.00933 0.00067 0.04223 0.08228 0.12451 2.13384 D14 0.99736 -0.00005 0.04447 0.03516 0.07963 1.07699 D15 -2.16562 0.00051 0.04169 0.07179 0.11350 -2.05212 D16 -1.17685 0.00027 -0.01131 0.10150 0.09022 -1.08663 D17 1.93128 0.00041 -0.01506 0.11419 0.09916 2.03044 D18 0.92029 0.00019 -0.01225 0.10571 0.09348 1.01377 D19 -2.25477 0.00033 -0.01600 0.11840 0.10242 -2.15235 D20 2.97188 0.00055 -0.01130 0.11618 0.10483 3.07671 D21 -0.20318 0.00069 -0.01505 0.12887 0.11378 -0.08940 D22 0.02907 -0.00074 0.00221 -0.03186 -0.02964 -0.00057 D23 -3.11238 -0.00090 0.00302 -0.03679 -0.03377 3.13704 D24 -3.13478 -0.00015 -0.00068 0.00630 0.00561 -3.12917 D25 0.00695 -0.00031 0.00012 0.00136 0.00148 0.00843 D26 0.03082 -0.00008 0.00362 -0.00981 -0.00619 0.02463 D27 -3.11129 -0.00025 0.00391 -0.01477 -0.01086 -3.12215 D28 3.13754 0.00009 -0.00029 0.00342 0.00313 3.14066 D29 -0.00457 -0.00009 0.00000 -0.00154 -0.00155 -0.00612 Item Value Threshold Converged? Maximum Force 0.002702 0.000450 NO RMS Force 0.000874 0.000300 NO Maximum Displacement 0.260369 0.001800 NO RMS Displacement 0.066246 0.001200 NO Predicted change in Energy=-4.382996D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.679894 -0.143309 -0.138233 2 1 0 -2.338804 -1.168955 -0.210018 3 1 0 -3.750180 -0.133355 -0.326600 4 6 0 -1.975467 0.704455 -1.230332 5 1 0 -2.253993 1.746764 -1.097155 6 1 0 -2.320652 0.395716 -2.210101 7 6 0 -2.422840 0.396293 1.247253 8 1 0 -2.783377 1.395658 1.426295 9 6 0 -0.479107 0.559429 -1.145733 10 1 0 -0.032551 0.900960 -0.229254 11 6 0 -1.796288 -0.252260 2.207279 12 1 0 -1.412592 -1.245262 2.063538 13 1 0 -1.637930 0.184044 3.175267 14 6 0 0.274454 0.031811 -2.088421 15 1 0 -0.139310 -0.320195 -3.015663 16 1 0 1.337426 -0.066121 -1.974697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083257 0.000000 3 H 1.086781 1.754435 0.000000 4 C 1.551646 2.163960 2.160617 0.000000 5 H 2.161782 3.048873 2.523327 1.087070 0.000000 6 H 2.170769 2.539460 2.423023 1.083707 1.751692 7 C 1.508913 2.140257 2.125882 2.536441 2.710817 8 H 2.197015 3.074476 2.518974 2.861494 2.602177 9 C 2.520389 2.705799 3.442506 1.505750 2.135966 10 H 2.847316 3.098987 3.860059 2.194469 2.530503 11 C 2.508795 2.641586 3.201933 3.572755 3.889071 12 H 2.769143 2.456165 3.523268 3.868825 4.432850 13 H 3.488858 3.712409 4.101879 4.449052 4.590775 14 C 3.544302 3.435019 4.396473 2.500182 3.211965 15 H 3.842586 3.664671 4.506035 2.758403 3.524894 16 H 4.417852 4.224334 5.348316 3.481828 4.117636 6 7 8 9 10 6 H 0.000000 7 C 3.458863 0.000000 8 H 3.799654 1.077392 0.000000 9 C 2.133301 3.087246 3.553065 0.000000 10 H 3.068295 2.854513 3.248479 1.075169 0.000000 11 C 4.495339 1.317132 2.073623 3.692762 3.221394 12 H 4.667052 2.093233 3.042957 3.798384 3.430405 13 H 5.432596 2.092456 2.416394 4.489412 3.831707 14 C 2.623320 4.305224 4.854239 1.317154 2.075131 15 H 2.433046 4.888795 5.446672 2.094240 3.044124 16 H 3.694624 4.973367 5.539365 2.092435 2.420465 11 12 13 14 15 11 C 0.000000 12 H 1.074215 0.000000 13 H 1.073517 1.824728 0.000000 14 C 4.777207 4.660022 5.602392 0.000000 15 H 5.479901 5.317451 6.389659 1.074657 0.000000 16 H 5.229124 5.025964 5.952936 1.073514 1.824531 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.641112 0.904673 -0.497552 2 1 0 -0.477468 0.442031 -1.463279 3 1 0 -0.995187 1.917863 -0.668340 4 6 0 0.706334 0.971999 0.268908 5 1 0 0.520522 1.355352 1.269026 6 1 0 1.374215 1.665256 -0.228837 7 6 0 -1.691146 0.143992 0.274208 8 1 0 -1.959431 0.568312 1.227491 9 6 0 1.349063 -0.387106 0.352669 10 1 0 0.787605 -1.131920 0.887464 11 6 0 -2.265451 -0.971153 -0.127614 12 1 0 -2.016330 -1.430640 -1.066096 13 1 0 -3.005647 -1.472623 0.466589 14 6 0 2.503673 -0.702262 -0.197281 15 1 0 3.089765 0.017208 -0.739267 16 1 0 2.913790 -1.691696 -0.124780 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9100713 1.9543339 1.6794425 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 217.9897716978 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= 9.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\UCL\Physical\react_gauche_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.007154 0.002558 -0.004705 Ang= -1.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722971. 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) = -231.692584327 A.U. after 11 cycles NFock= 11 Conv=0.48D-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 -0.001817262 -0.000397008 0.000539880 2 1 -0.000071289 -0.000208845 -0.000115010 3 1 -0.000067999 -0.000011732 -0.000297678 4 6 -0.000053102 0.000515663 0.000521942 5 1 -0.000053383 -0.000068181 -0.000192636 6 1 -0.000343458 -0.000524946 -0.000104391 7 6 0.001348635 -0.000026719 0.000675195 8 1 -0.000443066 -0.000275864 0.000177375 9 6 0.002329062 0.000083249 -0.001208230 10 1 0.000240081 -0.000421048 -0.000073672 11 6 -0.000093278 0.000846563 -0.000632084 12 1 -0.000345196 -0.000292628 -0.000031389 13 1 -0.000082357 -0.000002657 -0.000018516 14 6 -0.000435892 0.000982698 0.000775076 15 1 -0.000057211 -0.000210374 -0.000048202 16 1 -0.000054284 0.000011827 0.000032340 ------------------------------------------------------------------- Cartesian Forces: Max 0.002329062 RMS 0.000608211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002254794 RMS 0.000492854 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 7 8 DE= -4.43D-04 DEPred=-4.38D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.62D-01 DXNew= 3.3941D+00 1.0862D+00 Trust test= 1.01D+00 RLast= 3.62D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00169 0.00267 0.00286 0.01291 0.01541 Eigenvalues --- 0.02670 0.02701 0.02704 0.02879 0.04052 Eigenvalues --- 0.04198 0.05367 0.05415 0.09049 0.09307 Eigenvalues --- 0.12600 0.13458 0.15344 0.16000 0.16005 Eigenvalues --- 0.16008 0.16091 0.16844 0.21307 0.22031 Eigenvalues --- 0.22732 0.23892 0.28079 0.29313 0.33224 Eigenvalues --- 0.37028 0.37217 0.37228 0.37230 0.37230 Eigenvalues --- 0.37231 0.37240 0.37275 0.37303 0.37481 Eigenvalues --- 0.53946 0.58020 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-3.62396688D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15486 -0.15486 Iteration 1 RMS(Cart)= 0.03610450 RMS(Int)= 0.00052581 Iteration 2 RMS(Cart)= 0.00076199 RMS(Int)= 0.00001829 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00001829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04706 0.00018 -0.00032 0.00049 0.00017 2.04723 R2 2.05372 0.00012 -0.00026 0.00024 -0.00002 2.05370 R3 2.93219 0.00112 0.00129 0.00348 0.00477 2.93695 R4 2.85143 0.00031 0.00002 0.00196 0.00197 2.85341 R5 2.05426 -0.00008 -0.00022 -0.00014 -0.00036 2.05390 R6 2.04791 0.00035 -0.00033 0.00093 0.00060 2.04851 R7 2.84546 0.00194 0.00017 0.00658 0.00675 2.85221 R8 2.03598 -0.00008 -0.00041 -0.00029 -0.00069 2.03528 R9 2.48902 -0.00102 0.00017 -0.00157 -0.00140 2.48762 R10 2.03177 -0.00010 -0.00068 -0.00017 -0.00085 2.03092 R11 2.48906 -0.00117 0.00024 -0.00193 -0.00169 2.48737 R12 2.02997 0.00015 -0.00030 0.00048 0.00018 2.03015 R13 2.02865 -0.00003 -0.00009 -0.00015 -0.00024 2.02841 R14 2.03081 0.00013 -0.00028 0.00030 0.00002 2.03083 R15 2.02865 -0.00005 -0.00007 -0.00018 -0.00025 2.02840 A1 1.88313 -0.00008 0.00170 -0.00113 0.00057 1.88371 A2 1.90468 0.00008 -0.00014 -0.00046 -0.00061 1.90408 A3 1.92388 0.00011 0.00047 0.00045 0.00091 1.92479 A4 1.89663 -0.00011 -0.00063 -0.00154 -0.00217 1.89446 A5 1.90038 0.00032 -0.00173 0.00420 0.00246 1.90284 A6 1.95361 -0.00031 0.00037 -0.00152 -0.00115 1.95246 A7 1.89792 -0.00057 -0.00016 -0.00179 -0.00197 1.89595 A8 1.91354 -0.00097 -0.00041 -0.00646 -0.00688 1.90665 A9 1.93798 0.00225 -0.00044 0.01153 0.01108 1.94906 A10 1.87791 0.00036 0.00172 -0.00133 0.00038 1.87829 A11 1.91780 -0.00065 0.00151 -0.00159 -0.00009 1.91772 A12 1.91760 -0.00048 -0.00211 -0.00081 -0.00290 1.91470 A13 2.01229 0.00003 0.00071 0.00065 0.00128 2.01357 A14 2.18243 -0.00002 -0.00115 -0.00029 -0.00151 2.18092 A15 2.08840 -0.00001 0.00046 -0.00010 0.00029 2.08868 A16 2.01534 0.00035 0.00085 0.00180 0.00264 2.01798 A17 2.17355 0.00001 -0.00157 0.00022 -0.00135 2.17221 A18 2.09404 -0.00036 0.00075 -0.00195 -0.00121 2.09283 A19 2.12651 -0.00017 -0.00145 -0.00107 -0.00256 2.12396 A20 2.12619 0.00004 -0.00048 0.00020 -0.00031 2.12587 A21 2.03048 0.00013 0.00192 0.00092 0.00281 2.03329 A22 2.12758 0.00005 -0.00134 0.00026 -0.00108 2.12650 A23 2.12612 -0.00006 -0.00050 -0.00047 -0.00098 2.12514 A24 2.02947 0.00001 0.00184 0.00024 0.00207 2.03154 D1 -3.05501 -0.00030 -0.00195 -0.02025 -0.02220 -3.07721 D2 1.17935 0.00016 -0.00370 -0.01395 -0.01766 1.16169 D3 -0.94287 -0.00006 -0.00046 -0.01616 -0.01662 -0.95949 D4 1.17881 -0.00018 -0.00356 -0.01777 -0.02132 1.15748 D5 -0.87002 0.00027 -0.00531 -0.01147 -0.01678 -0.88680 D6 -2.99223 0.00005 -0.00207 -0.01368 -0.01574 -3.00797 D7 -0.92060 -0.00031 -0.00121 -0.02102 -0.02223 -0.94283 D8 -2.96942 0.00015 -0.00296 -0.01472 -0.01769 -2.98712 D9 1.19154 -0.00008 0.00027 -0.01693 -0.01665 1.17489 D10 -3.08278 0.00009 0.01273 0.00127 0.01400 -3.06879 D11 0.07129 -0.00015 0.01797 -0.02250 -0.00453 0.06677 D12 -1.02024 0.00024 0.01404 0.00268 0.01672 -1.00352 D13 2.13384 0.00001 0.01928 -0.02109 -0.00181 2.13203 D14 1.07699 0.00012 0.01233 0.00258 0.01491 1.09190 D15 -2.05212 -0.00011 0.01758 -0.02118 -0.00361 -2.05573 D16 -1.08663 0.00003 0.01397 0.05339 0.06736 -1.01927 D17 2.03044 0.00004 0.01536 0.05675 0.07211 2.10255 D18 1.01377 0.00034 0.01448 0.05754 0.07202 1.08579 D19 -2.15235 0.00035 0.01586 0.06090 0.07677 -2.07558 D20 3.07671 0.00009 0.01623 0.05446 0.07069 -3.13578 D21 -0.08940 0.00010 0.01762 0.05782 0.07543 -0.01397 D22 -0.00057 -0.00022 -0.00459 -0.00056 -0.00515 -0.00572 D23 3.13704 0.00018 -0.00523 0.01671 0.01148 -3.13466 D24 -3.12917 -0.00047 0.00087 -0.02529 -0.02442 3.12959 D25 0.00843 -0.00006 0.00023 -0.00801 -0.00778 0.00065 D26 0.02463 -0.00016 -0.00096 -0.00952 -0.01048 0.01415 D27 -3.12215 0.00000 -0.00168 -0.00273 -0.00440 -3.12656 D28 3.14066 -0.00015 0.00048 -0.00597 -0.00549 3.13517 D29 -0.00612 0.00002 -0.00024 0.00083 0.00058 -0.00554 Item Value Threshold Converged? Maximum Force 0.002255 0.000450 NO RMS Force 0.000493 0.000300 NO Maximum Displacement 0.133993 0.001800 NO RMS Displacement 0.036026 0.001200 NO Predicted change in Energy=-8.273095D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.688960 -0.144121 -0.126065 2 1 0 -2.366803 -1.176613 -0.187856 3 1 0 -3.758887 -0.115663 -0.314521 4 6 0 -1.970387 0.679684 -1.230800 5 1 0 -2.248180 1.724677 -1.120695 6 1 0 -2.315130 0.349324 -2.204003 7 6 0 -2.417263 0.407325 1.253087 8 1 0 -2.770599 1.409751 1.427096 9 6 0 -0.470301 0.535833 -1.146510 10 1 0 -0.026603 0.833067 -0.213876 11 6 0 -1.803484 -0.244068 2.218410 12 1 0 -1.447642 -1.248765 2.083881 13 1 0 -1.642349 0.195795 3.184187 14 6 0 0.287927 0.062444 -2.112704 15 1 0 -0.123585 -0.249289 -3.055250 16 1 0 1.351137 -0.033710 -2.000954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083348 0.000000 3 H 1.086770 1.754866 0.000000 4 C 1.554169 2.165806 2.161221 0.000000 5 H 2.162402 3.049875 2.513762 1.086877 0.000000 6 H 2.168193 2.529032 2.422970 1.084024 1.752036 7 C 1.509957 2.141897 2.128583 2.538419 2.720082 8 H 2.198520 3.075776 2.517306 2.870148 2.619797 9 C 2.534974 2.729140 3.454193 1.509322 2.138894 10 H 2.837384 3.084806 3.852293 2.199081 2.559823 11 C 2.508111 2.641418 3.202473 3.574665 3.901709 12 H 2.764954 2.451704 3.518254 3.870309 4.444269 13 H 3.488367 3.712009 4.100939 4.453523 4.608310 14 C 3.584866 3.505410 4.431917 2.501744 3.190445 15 H 3.895168 3.756848 4.554654 2.757224 3.486108 16 H 4.455309 4.291460 5.381739 3.483473 4.101446 6 7 8 9 10 6 H 0.000000 7 C 3.459084 0.000000 8 H 3.810096 1.077025 0.000000 9 C 2.134589 3.092772 3.560694 0.000000 10 H 3.071151 2.836987 3.248826 1.074719 0.000000 11 C 4.491284 1.316392 2.072826 3.702473 3.198991 12 H 4.657507 2.091177 3.041265 3.817776 3.410728 13 H 5.432200 2.091503 2.415369 4.499362 3.816227 14 C 2.620409 4.331922 4.868265 1.316260 2.073243 15 H 2.426073 4.924822 5.463563 2.092826 3.042089 16 H 3.691809 4.998413 5.551919 2.090955 2.417254 11 12 13 14 15 11 C 0.000000 12 H 1.074309 0.000000 13 H 1.073391 1.826291 0.000000 14 C 4.819388 4.726817 5.639220 0.000000 15 H 5.534761 5.400255 6.437027 1.074668 0.000000 16 H 5.272468 5.098569 5.991604 1.073381 1.825600 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658568 0.915775 -0.481998 2 1 0 -0.513371 0.480481 -1.463363 3 1 0 -1.012958 1.934247 -0.616881 4 6 0 0.705800 0.961469 0.260872 5 1 0 0.540870 1.337984 1.267022 6 1 0 1.365289 1.656870 -0.245684 7 6 0 -1.693354 0.132744 0.290045 8 1 0 -1.953410 0.536902 1.253897 9 6 0 1.352892 -0.400716 0.322347 10 1 0 0.774791 -1.168575 0.803193 11 6 0 -2.277255 -0.968209 -0.134040 12 1 0 -2.050528 -1.393476 -1.094188 13 1 0 -3.012652 -1.481699 0.455610 14 6 0 2.533715 -0.687794 -0.183404 15 1 0 3.135192 0.054286 -0.675802 16 1 0 2.947398 -1.676633 -0.126738 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9929826 1.9316787 1.6609455 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 217.6563841975 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= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\UCL\Physical\react_gauche_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.007020 -0.000750 -0.001017 Ang= -0.82 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722941. 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) = -231.692647254 A.U. after 11 cycles NFock= 11 Conv=0.25D-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 0.000548978 0.000755932 0.000024037 2 1 -0.000036986 -0.000201874 0.000109910 3 1 0.000097750 0.000031503 -0.000139529 4 6 0.000135703 -0.000498074 0.000609915 5 1 0.000146608 0.000161463 -0.000045874 6 1 -0.000097036 0.000117365 -0.000253400 7 6 -0.000852790 -0.000681197 -0.000077342 8 1 0.000343942 0.000322415 -0.000246354 9 6 -0.000548164 -0.000025000 -0.000170034 10 1 -0.000007945 0.000114694 0.000232683 11 6 -0.000583846 -0.000038444 0.000062811 12 1 0.000476566 0.000053189 0.000093800 13 1 0.000313797 -0.000055694 0.000001272 14 6 -0.000250715 -0.000038802 0.000187353 15 1 0.000246546 -0.000099279 -0.000184666 16 1 0.000067591 0.000081799 -0.000204580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852790 RMS 0.000308041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000515700 RMS 0.000180071 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 7 8 9 DE= -6.29D-05 DEPred=-8.27D-05 R= 7.61D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 3.3941D+00 5.7451D-01 Trust test= 7.61D-01 RLast= 1.92D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00174 0.00233 0.00280 0.01297 0.01655 Eigenvalues --- 0.02673 0.02695 0.02812 0.03175 0.04102 Eigenvalues --- 0.04153 0.05354 0.05421 0.09077 0.09465 Eigenvalues --- 0.12616 0.13458 0.15565 0.15989 0.16001 Eigenvalues --- 0.16026 0.16082 0.16933 0.21403 0.22029 Eigenvalues --- 0.22388 0.23751 0.28089 0.29330 0.33901 Eigenvalues --- 0.37149 0.37192 0.37221 0.37230 0.37230 Eigenvalues --- 0.37234 0.37247 0.37296 0.37303 0.37687 Eigenvalues --- 0.53945 0.58598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-7.03744843D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77263 0.30401 -0.07663 Iteration 1 RMS(Cart)= 0.00761134 RMS(Int)= 0.00004014 Iteration 2 RMS(Cart)= 0.00005514 RMS(Int)= 0.00000611 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04723 0.00018 -0.00020 0.00060 0.00040 2.04763 R2 2.05370 -0.00007 -0.00013 0.00002 -0.00010 2.05359 R3 2.93695 -0.00036 -0.00045 0.00000 -0.00044 2.93651 R4 2.85341 -0.00035 -0.00044 -0.00043 -0.00087 2.85253 R5 2.05390 0.00011 -0.00003 0.00022 0.00019 2.05409 R6 2.04851 0.00022 -0.00030 0.00086 0.00056 2.04907 R7 2.85221 -0.00050 -0.00145 0.00091 -0.00054 2.85167 R8 2.03528 0.00015 -0.00004 0.00036 0.00031 2.03559 R9 2.48762 0.00023 0.00040 -0.00022 0.00018 2.48780 R10 2.03092 0.00023 -0.00014 0.00063 0.00049 2.03141 R11 2.48737 0.00020 0.00050 -0.00040 0.00010 2.48747 R12 2.03015 0.00010 -0.00019 0.00045 0.00026 2.03041 R13 2.02841 0.00003 0.00001 0.00006 0.00006 2.02848 R14 2.03083 0.00010 -0.00014 0.00040 0.00026 2.03109 R15 2.02840 0.00004 0.00002 0.00006 0.00008 2.02848 A1 1.88371 0.00000 0.00071 -0.00135 -0.00064 1.88307 A2 1.90408 0.00012 0.00007 0.00111 0.00118 1.90525 A3 1.92479 -0.00011 0.00002 0.00004 0.00006 1.92485 A4 1.89446 -0.00020 0.00018 -0.00159 -0.00140 1.89306 A5 1.90284 0.00004 -0.00142 0.00192 0.00050 1.90334 A6 1.95246 0.00014 0.00045 -0.00021 0.00024 1.95270 A7 1.89595 0.00007 0.00037 -0.00030 0.00007 1.89602 A8 1.90665 0.00005 0.00136 -0.00085 0.00051 1.90716 A9 1.94906 0.00014 -0.00274 0.00480 0.00206 1.95112 A10 1.87829 -0.00004 0.00077 -0.00197 -0.00119 1.87710 A11 1.91772 -0.00018 0.00077 -0.00274 -0.00197 1.91574 A12 1.91470 -0.00003 -0.00038 0.00080 0.00041 1.91511 A13 2.01357 -0.00024 0.00006 -0.00112 -0.00108 2.01249 A14 2.18092 0.00023 -0.00023 0.00125 0.00100 2.18192 A15 2.08868 0.00001 0.00016 -0.00008 0.00006 2.08874 A16 2.01798 -0.00020 -0.00018 -0.00046 -0.00064 2.01734 A17 2.17221 0.00016 -0.00047 0.00127 0.00080 2.17301 A18 2.09283 0.00004 0.00064 -0.00075 -0.00010 2.09273 A19 2.12396 0.00021 -0.00014 0.00121 0.00106 2.12501 A20 2.12587 0.00009 -0.00017 0.00073 0.00055 2.12642 A21 2.03329 -0.00030 0.00031 -0.00184 -0.00154 2.03175 A22 2.12650 0.00031 -0.00042 0.00207 0.00165 2.12816 A23 2.12514 0.00001 -0.00002 0.00012 0.00009 2.12523 A24 2.03154 -0.00032 0.00044 -0.00219 -0.00175 2.02980 D1 -3.07721 0.00004 0.00408 -0.00096 0.00312 -3.07409 D2 1.16169 0.00002 0.00218 0.00204 0.00423 1.16591 D3 -0.95949 -0.00006 0.00355 -0.00153 0.00201 -0.95747 D4 1.15748 0.00008 0.00309 0.00093 0.00402 1.16150 D5 -0.88680 0.00007 0.00119 0.00393 0.00513 -0.88167 D6 -3.00797 -0.00002 0.00255 0.00036 0.00291 -3.00506 D7 -0.94283 0.00007 0.00445 -0.00028 0.00417 -0.93866 D8 -2.98712 0.00006 0.00256 0.00272 0.00528 -2.98184 D9 1.17489 -0.00002 0.00392 -0.00085 0.00306 1.17796 D10 -3.06879 -0.00008 0.00312 -0.00015 0.00296 -3.06582 D11 0.06677 0.00023 0.00992 0.00849 0.01841 0.08518 D12 -1.00352 -0.00011 0.00315 -0.00061 0.00253 -1.00099 D13 2.13203 0.00020 0.00995 0.00803 0.01798 2.15001 D14 1.09190 -0.00025 0.00271 -0.00145 0.00126 1.09316 D15 -2.05573 0.00007 0.00952 0.00719 0.01671 -2.03902 D16 -1.01927 -0.00001 -0.00840 0.00961 0.00121 -1.01806 D17 2.10255 0.00006 -0.00880 0.01326 0.00447 2.10701 D18 1.08579 0.00004 -0.00921 0.01053 0.00132 1.08711 D19 -2.07558 0.00011 -0.00961 0.01418 0.00457 -2.07101 D20 -3.13578 -0.00014 -0.00804 0.00697 -0.00107 -3.13685 D21 -0.01397 -0.00007 -0.00843 0.01062 0.00218 -0.01178 D22 -0.00572 0.00019 -0.00110 0.00125 0.00015 -0.00558 D23 -3.13466 -0.00038 -0.00520 -0.00857 -0.01377 3.13476 D24 3.12959 0.00052 0.00598 0.01023 0.01621 -3.13738 D25 0.00065 -0.00006 0.00188 0.00042 0.00230 0.00295 D26 0.01415 -0.00003 0.00191 -0.00426 -0.00236 0.01180 D27 -3.12656 -0.00017 0.00017 -0.00512 -0.00496 -3.13151 D28 3.13517 0.00004 0.00149 -0.00046 0.00103 3.13620 D29 -0.00554 -0.00010 -0.00025 -0.00132 -0.00157 -0.00711 Item Value Threshold Converged? Maximum Force 0.000516 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.029478 0.001800 NO RMS Displacement 0.007626 0.001200 NO Predicted change in Energy=-1.609153D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.693792 -0.144976 -0.126635 2 1 0 -2.374799 -1.178708 -0.187797 3 1 0 -3.762664 -0.113404 -0.320194 4 6 0 -1.969699 0.678298 -1.227826 5 1 0 -2.242630 1.724418 -1.115300 6 1 0 -2.315121 0.353334 -2.202935 7 6 0 -2.426526 0.404409 1.253699 8 1 0 -2.780257 1.407050 1.426683 9 6 0 -0.470338 0.530166 -1.143158 10 1 0 -0.026937 0.823141 -0.208740 11 6 0 -1.801986 -0.241515 2.215920 12 1 0 -1.432043 -1.240873 2.078596 13 1 0 -1.633882 0.201713 3.179004 14 6 0 0.288490 0.061561 -2.111282 15 1 0 -0.120820 -0.245414 -3.056501 16 1 0 1.351898 -0.033528 -2.000108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083560 0.000000 3 H 1.086715 1.754586 0.000000 4 C 1.553934 2.166620 2.159933 0.000000 5 H 2.162322 3.050553 2.514017 1.086977 0.000000 6 H 2.168577 2.532094 2.420317 1.084323 1.751593 7 C 1.509496 2.141692 2.128506 2.538046 2.718161 8 H 2.197512 3.075238 2.515648 2.869582 2.617526 9 C 2.536313 2.731289 3.454108 1.509038 2.137295 10 H 2.838328 3.085498 3.852946 2.198599 2.558016 11 C 2.508426 2.642782 3.208199 3.568413 3.893081 12 H 2.766956 2.455440 3.529472 3.860663 4.432941 13 H 3.488675 3.713471 4.107968 4.445229 4.596765 14 C 3.588243 3.511577 4.432884 2.502055 3.188047 15 H 3.900562 3.765757 4.557173 2.759647 3.485768 16 H 4.459812 4.299323 5.383979 3.483694 4.098035 6 7 8 9 10 6 H 0.000000 7 C 3.458807 0.000000 8 H 3.807992 1.077190 0.000000 9 C 2.134859 3.096354 3.564931 0.000000 10 H 3.071371 2.841143 3.255200 1.074977 0.000000 11 C 4.488144 1.316486 2.073083 3.694886 3.187988 12 H 4.653260 2.091985 3.042066 3.800152 3.386205 13 H 5.427002 2.091929 2.416121 4.488073 3.800692 14 C 2.621512 4.337275 4.872858 1.316312 2.073443 15 H 2.429410 4.931164 5.468289 2.093936 3.043085 16 H 3.692943 5.005551 5.558135 2.091091 2.417451 11 12 13 14 15 11 C 0.000000 12 H 1.074446 0.000000 13 H 1.073425 1.825566 0.000000 14 C 4.815249 4.712923 5.630478 0.000000 15 H 5.533964 5.392537 6.432014 1.074806 0.000000 16 H 5.269263 5.083683 5.982760 1.073423 1.824763 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660829 0.918752 -0.481722 2 1 0 -0.516256 0.487256 -1.465089 3 1 0 -1.012025 1.938736 -0.613038 4 6 0 0.702512 0.959680 0.262818 5 1 0 0.536473 1.329399 1.271410 6 1 0 1.362610 1.659523 -0.237428 7 6 0 -1.697884 0.135524 0.286164 8 1 0 -1.958697 0.538752 1.250385 9 6 0 1.351354 -0.401597 0.318702 10 1 0 0.772509 -1.172596 0.794175 11 6 0 -2.270984 -0.972894 -0.133477 12 1 0 -2.033098 -1.406346 -1.087398 13 1 0 -2.999792 -1.492788 0.458798 14 6 0 2.535368 -0.684385 -0.182115 15 1 0 3.139383 0.059760 -0.668552 16 1 0 2.951667 -1.672173 -0.125479 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9852624 1.9339668 1.6612031 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 217.6666818385 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= 9.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\UCL\Physical\react_gauche_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000588 0.000275 -0.000750 Ang= -0.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722969. 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) = -231.692658972 A.U. after 9 cycles NFock= 9 Conv=0.64D-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 0.000075847 0.000168114 0.000012064 2 1 0.000008482 -0.000038920 0.000024816 3 1 0.000037412 -0.000025833 -0.000080119 4 6 0.000105074 -0.000274488 0.000286158 5 1 0.000042220 0.000113985 0.000013682 6 1 -0.000004995 0.000036736 -0.000035289 7 6 0.000251640 0.000036362 -0.000233704 8 1 -0.000133110 -0.000007662 0.000037394 9 6 -0.000334244 -0.000006092 -0.000055901 10 1 -0.000043513 0.000023185 0.000064451 11 6 0.000205897 0.000138367 -0.000174966 12 1 -0.000110224 -0.000068315 0.000114164 13 1 -0.000102850 -0.000088498 0.000073417 14 6 -0.000109433 0.000041180 0.000015578 15 1 0.000071011 -0.000032128 -0.000015740 16 1 0.000040785 -0.000015993 -0.000046005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334244 RMS 0.000117321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000376098 RMS 0.000082865 Search for a local minimum. Step number 10 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 7 8 9 10 DE= -1.17D-05 DEPred=-1.61D-05 R= 7.28D-01 TightC=F SS= 1.41D+00 RLast= 4.08D-02 DXNew= 3.3941D+00 1.2244D-01 Trust test= 7.28D-01 RLast= 4.08D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00175 0.00234 0.00301 0.01302 0.01713 Eigenvalues --- 0.02649 0.02712 0.02811 0.03968 0.04097 Eigenvalues --- 0.04482 0.05319 0.05416 0.09054 0.09433 Eigenvalues --- 0.12605 0.13423 0.15220 0.15971 0.16002 Eigenvalues --- 0.16016 0.16087 0.16694 0.21325 0.21905 Eigenvalues --- 0.22137 0.23728 0.28041 0.29326 0.34695 Eigenvalues --- 0.36920 0.37204 0.37222 0.37230 0.37231 Eigenvalues --- 0.37233 0.37243 0.37299 0.37362 0.37564 Eigenvalues --- 0.53946 0.58639 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-1.12871165D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81333 0.16250 0.00274 0.02142 Iteration 1 RMS(Cart)= 0.00453209 RMS(Int)= 0.00000644 Iteration 2 RMS(Cart)= 0.00000913 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04763 0.00004 -0.00003 0.00010 0.00007 2.04770 R2 2.05359 -0.00002 0.00006 -0.00021 -0.00015 2.05344 R3 2.93651 -0.00033 -0.00021 -0.00072 -0.00093 2.93558 R4 2.85253 -0.00014 0.00011 -0.00046 -0.00035 2.85219 R5 2.05409 0.00010 0.00000 0.00017 0.00017 2.05426 R6 2.04907 0.00002 -0.00007 0.00011 0.00003 2.04911 R7 2.85167 -0.00038 -0.00009 -0.00084 -0.00092 2.85075 R8 2.03559 0.00004 0.00001 0.00006 0.00008 2.03567 R9 2.48780 0.00001 -0.00002 0.00013 0.00010 2.48790 R10 2.03141 0.00004 0.00002 0.00008 0.00011 2.03152 R11 2.48747 0.00004 -0.00001 0.00016 0.00015 2.48762 R12 2.03041 0.00001 -0.00001 0.00002 0.00001 2.03042 R13 2.02848 0.00001 0.00001 0.00002 0.00003 2.02851 R14 2.03109 0.00000 -0.00001 0.00000 -0.00001 2.03107 R15 2.02848 0.00004 0.00000 0.00008 0.00008 2.02856 A1 1.88307 -0.00002 -0.00013 0.00016 0.00002 1.88309 A2 1.90525 0.00007 -0.00019 0.00069 0.00050 1.90576 A3 1.92485 0.00001 -0.00010 0.00017 0.00007 1.92492 A4 1.89306 -0.00005 0.00040 -0.00085 -0.00045 1.89260 A5 1.90334 0.00008 0.00009 -0.00005 0.00003 1.90337 A6 1.95270 -0.00009 -0.00007 -0.00011 -0.00018 1.95252 A7 1.89602 0.00005 0.00006 0.00016 0.00022 1.89624 A8 1.90716 0.00005 0.00013 0.00055 0.00068 1.90784 A9 1.95112 -0.00007 -0.00059 0.00042 -0.00017 1.95095 A10 1.87710 -0.00002 -0.00002 0.00001 -0.00002 1.87708 A11 1.91574 -0.00002 0.00016 -0.00075 -0.00059 1.91516 A12 1.91511 0.00001 0.00028 -0.00039 -0.00011 1.91501 A13 2.01249 -0.00003 0.00007 0.00000 0.00008 2.01257 A14 2.18192 0.00003 0.00001 -0.00005 -0.00003 2.18189 A15 2.08874 0.00000 -0.00008 0.00004 -0.00003 2.08871 A16 2.01734 -0.00009 -0.00006 -0.00011 -0.00017 2.01717 A17 2.17301 0.00004 0.00010 -0.00007 0.00003 2.17304 A18 2.09273 0.00005 -0.00005 0.00021 0.00015 2.09288 A19 2.12501 0.00006 0.00006 0.00026 0.00032 2.12534 A20 2.12642 0.00002 -0.00003 0.00005 0.00002 2.12644 A21 2.03175 -0.00008 -0.00005 -0.00030 -0.00035 2.03140 A22 2.12816 0.00007 -0.00010 0.00051 0.00041 2.12856 A23 2.12523 0.00002 0.00008 -0.00009 -0.00002 2.12521 A24 2.02980 -0.00009 0.00002 -0.00041 -0.00039 2.02940 D1 -3.07409 0.00004 0.00022 0.00430 0.00452 -3.06957 D2 1.16591 0.00000 0.00015 0.00389 0.00404 1.16996 D3 -0.95747 0.00000 0.00009 0.00374 0.00383 -0.95365 D4 1.16150 0.00005 0.00026 0.00421 0.00447 1.16598 D5 -0.88167 0.00001 0.00018 0.00381 0.00399 -0.87768 D6 -3.00506 0.00001 0.00012 0.00365 0.00377 -3.00129 D7 -0.93866 0.00003 -0.00007 0.00492 0.00484 -0.93382 D8 -2.98184 0.00000 -0.00015 0.00451 0.00436 -2.97748 D9 1.17796 -0.00001 -0.00021 0.00435 0.00414 1.18210 D10 -3.06582 0.00004 -0.00265 -0.00003 -0.00268 -3.06851 D11 0.08518 -0.00007 -0.00581 0.00006 -0.00575 0.07943 D12 -1.00099 0.00007 -0.00282 0.00023 -0.00259 -1.00358 D13 2.15001 -0.00003 -0.00598 0.00032 -0.00566 2.14435 D14 1.09316 0.00001 -0.00230 -0.00095 -0.00325 1.08991 D15 -2.03902 -0.00009 -0.00546 -0.00085 -0.00632 -2.04534 D16 -1.01806 0.00001 -0.00379 0.00375 -0.00004 -1.01810 D17 2.10701 0.00001 -0.00470 0.00576 0.00106 2.10807 D18 1.08711 0.00001 -0.00399 0.00371 -0.00028 1.08683 D19 -2.07101 0.00001 -0.00490 0.00572 0.00082 -2.07019 D20 -3.13685 -0.00002 -0.00375 0.00304 -0.00071 -3.13756 D21 -0.01178 -0.00001 -0.00467 0.00505 0.00039 -0.01139 D22 -0.00558 -0.00008 0.00073 -0.00184 -0.00111 -0.00668 D23 3.13476 0.00018 0.00302 0.00116 0.00417 3.13893 D24 -3.13738 -0.00019 -0.00256 -0.00174 -0.00430 3.14150 D25 0.00295 0.00007 -0.00027 0.00125 0.00098 0.00393 D26 0.01180 -0.00002 0.00083 -0.00134 -0.00051 0.01128 D27 -3.13151 -0.00001 0.00126 -0.00249 -0.00123 -3.13274 D28 3.13620 -0.00001 -0.00013 0.00075 0.00063 3.13683 D29 -0.00711 0.00000 0.00031 -0.00040 -0.00009 -0.00720 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.014494 0.001800 NO RMS Displacement 0.004533 0.001200 NO Predicted change in Energy=-2.020376D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.690628 -0.146071 -0.125912 2 1 0 -2.369455 -1.179232 -0.185963 3 1 0 -3.759371 -0.116856 -0.320103 4 6 0 -1.968470 0.678022 -1.227067 5 1 0 -2.240199 1.724332 -1.112547 6 1 0 -2.315455 0.354959 -2.202274 7 6 0 -2.425254 0.405163 1.253849 8 1 0 -2.778861 1.408218 1.424933 9 6 0 -0.469518 0.529213 -1.145074 10 1 0 -0.024590 0.820993 -0.210944 11 6 0 -1.805245 -0.240862 2.219002 12 1 0 -1.438890 -1.242032 2.085257 13 1 0 -1.641552 0.202334 3.182876 14 6 0 0.287722 0.062473 -2.115446 15 1 0 -0.122778 -0.242791 -3.060694 16 1 0 1.351438 -0.032191 -2.006469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083596 0.000000 3 H 1.086635 1.754567 0.000000 4 C 1.553443 2.166582 2.159107 0.000000 5 H 2.162115 3.050565 2.515119 1.087068 0.000000 6 H 2.168655 2.534200 2.418692 1.084341 1.751670 7 C 1.509312 2.141607 2.128308 2.537331 2.715563 8 H 2.197435 3.075304 2.516426 2.867582 2.613215 9 C 2.535355 2.729182 3.452697 1.508550 2.136510 10 H 2.837287 3.082193 3.852281 2.198094 2.556918 11 C 2.508288 2.642485 3.206406 3.570207 3.892350 12 H 2.767173 2.455267 3.526530 3.865043 4.434790 13 H 3.488556 3.713172 4.105838 4.447557 4.596250 14 C 3.587800 3.510744 4.431070 2.501703 3.187156 15 H 3.900788 3.766769 4.555382 2.759829 3.485443 16 H 4.459569 4.298254 5.382506 3.483340 4.096867 6 7 8 9 10 6 H 0.000000 7 C 3.458231 0.000000 8 H 3.805355 1.077231 0.000000 9 C 2.134367 3.097599 3.565200 0.000000 10 H 3.070936 2.842836 3.256829 1.075033 0.000000 11 C 4.490322 1.316541 2.073147 3.700565 3.194198 12 H 4.658505 2.092225 3.042265 3.809466 3.395417 13 H 5.429299 2.092003 2.416194 4.495738 3.809898 14 C 2.620996 4.339334 4.873320 1.316389 2.073649 15 H 2.429408 4.933205 5.468222 2.094234 3.043411 16 H 3.692470 5.008428 5.559556 2.091186 2.417703 11 12 13 14 15 11 C 0.000000 12 H 1.074452 0.000000 13 H 1.073440 1.825386 0.000000 14 C 4.822858 4.725339 5.640379 0.000000 15 H 5.541289 5.404761 6.441038 1.074798 0.000000 16 H 5.278522 5.098222 5.995189 1.073465 1.824570 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659608 0.916101 -0.482306 2 1 0 -0.515161 0.482231 -1.464686 3 1 0 -1.009647 1.936090 -0.615993 4 6 0 0.702811 0.957892 0.262846 5 1 0 0.535849 1.325752 1.272063 6 1 0 1.362840 1.659039 -0.235701 7 6 0 -1.697524 0.135788 0.287020 8 1 0 -1.956359 0.540027 1.251396 9 6 0 1.352821 -0.402332 0.317623 10 1 0 0.774361 -1.174351 0.792033 11 6 0 -2.276126 -0.969717 -0.132930 12 1 0 -2.043479 -1.402212 -1.088582 13 1 0 -3.008146 -1.485702 0.458830 14 6 0 2.537962 -0.683141 -0.181847 15 1 0 3.142047 0.061958 -0.666717 16 1 0 2.955683 -1.670367 -0.125076 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0086583 1.9296620 1.6593888 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 217.6529816365 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= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\UCL\Physical\react_gauche_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000035 -0.000047 0.000270 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692660954 A.U. after 9 cycles NFock= 9 Conv=0.18D-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 0.000011565 0.000159368 -0.000014987 2 1 -0.000004268 -0.000008203 -0.000000306 3 1 -0.000053483 -0.000044233 -0.000013350 4 6 0.000077555 -0.000161223 0.000099826 5 1 -0.000022035 0.000050031 -0.000001400 6 1 -0.000033333 0.000020870 -0.000006853 7 6 0.000154621 -0.000092374 -0.000004774 8 1 -0.000022117 0.000004783 -0.000009474 9 6 -0.000015037 0.000018394 -0.000165654 10 1 -0.000020410 -0.000024549 0.000047842 11 6 -0.000125493 0.000054046 -0.000046268 12 1 0.000033617 0.000004921 0.000012933 13 1 0.000026892 -0.000013954 0.000009625 14 6 -0.000031436 0.000104534 0.000102050 15 1 0.000012358 -0.000027574 0.000004982 16 1 0.000011005 -0.000044837 -0.000014196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165654 RMS 0.000063001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000091265 RMS 0.000032662 Search for a local minimum. Step number 11 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 7 8 9 10 11 DE= -1.98D-06 DEPred=-2.02D-06 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-02 DXNew= 3.3941D+00 5.5110D-02 Trust test= 9.81D-01 RLast= 1.84D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00173 0.00239 0.00315 0.01374 0.01738 Eigenvalues --- 0.02650 0.02787 0.02896 0.03846 0.04267 Eigenvalues --- 0.04680 0.05334 0.05425 0.09139 0.09382 Eigenvalues --- 0.12678 0.13477 0.14382 0.15975 0.16002 Eigenvalues --- 0.16059 0.16104 0.16469 0.20830 0.22002 Eigenvalues --- 0.22293 0.23900 0.28074 0.29376 0.31026 Eigenvalues --- 0.36605 0.37212 0.37217 0.37229 0.37231 Eigenvalues --- 0.37232 0.37238 0.37257 0.37472 0.37490 Eigenvalues --- 0.53958 0.59360 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.82410160D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83866 0.14556 0.02047 -0.02225 0.01755 Iteration 1 RMS(Cart)= 0.00089390 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04770 0.00001 0.00002 0.00004 0.00006 2.04776 R2 2.05344 0.00005 0.00006 0.00005 0.00011 2.05355 R3 2.93558 -0.00009 0.00003 -0.00041 -0.00037 2.93521 R4 2.85219 -0.00004 0.00008 -0.00028 -0.00020 2.85198 R5 2.05426 0.00005 -0.00001 0.00018 0.00018 2.05444 R6 2.04911 0.00001 0.00003 0.00003 0.00006 2.04916 R7 2.85075 -0.00005 0.00017 -0.00042 -0.00025 2.85050 R8 2.03567 0.00001 0.00003 0.00002 0.00005 2.03572 R9 2.48790 -0.00007 -0.00005 -0.00014 -0.00018 2.48772 R10 2.03152 0.00003 0.00005 0.00004 0.00009 2.03160 R11 2.48762 -0.00008 -0.00006 -0.00013 -0.00019 2.48742 R12 2.03042 0.00001 0.00003 -0.00001 0.00002 2.03044 R13 2.02851 0.00001 0.00000 0.00002 0.00003 2.02853 R14 2.03107 0.00000 0.00003 -0.00003 0.00000 2.03108 R15 2.02856 0.00001 -0.00001 0.00006 0.00005 2.02861 A1 1.88309 -0.00002 -0.00018 -0.00002 -0.00021 1.88289 A2 1.90576 0.00001 -0.00009 0.00001 -0.00008 1.90568 A3 1.92492 0.00001 -0.00006 -0.00009 -0.00015 1.92477 A4 1.89260 0.00003 0.00016 0.00016 0.00032 1.89292 A5 1.90337 0.00003 0.00019 0.00006 0.00025 1.90363 A6 1.95252 -0.00005 -0.00002 -0.00011 -0.00013 1.95239 A7 1.89624 0.00000 -0.00003 -0.00013 -0.00015 1.89608 A8 1.90784 0.00001 -0.00010 0.00036 0.00026 1.90810 A9 1.95095 -0.00004 0.00010 -0.00015 -0.00005 1.95090 A10 1.87708 -0.00002 -0.00017 -0.00005 -0.00022 1.87686 A11 1.91516 0.00001 -0.00005 -0.00015 -0.00020 1.91496 A12 1.91501 0.00004 0.00024 0.00012 0.00035 1.91536 A13 2.01257 -0.00004 -0.00007 -0.00014 -0.00021 2.01237 A14 2.18189 0.00005 0.00011 0.00014 0.00026 2.18215 A15 2.08871 -0.00001 -0.00005 -0.00001 -0.00005 2.08866 A16 2.01717 -0.00007 -0.00005 -0.00031 -0.00036 2.01681 A17 2.17304 0.00008 0.00015 0.00025 0.00040 2.17344 A18 2.09288 -0.00001 -0.00011 0.00005 -0.00006 2.09282 A19 2.12534 0.00001 0.00008 0.00007 0.00016 2.12549 A20 2.12644 0.00002 0.00004 0.00009 0.00013 2.12657 A21 2.03140 -0.00003 -0.00012 -0.00016 -0.00029 2.03112 A22 2.12856 0.00000 0.00005 0.00006 0.00011 2.12868 A23 2.12521 0.00003 0.00005 0.00012 0.00018 2.12539 A24 2.02940 -0.00003 -0.00011 -0.00018 -0.00029 2.02912 D1 -3.06957 0.00000 -0.00066 0.00015 -0.00051 -3.07008 D2 1.16996 0.00002 -0.00038 0.00008 -0.00030 1.16966 D3 -0.95365 -0.00001 -0.00067 -0.00022 -0.00089 -0.95454 D4 1.16598 0.00001 -0.00048 0.00008 -0.00040 1.16558 D5 -0.87768 0.00002 -0.00020 0.00001 -0.00019 -0.87787 D6 -3.00129 -0.00001 -0.00049 -0.00029 -0.00078 -3.00207 D7 -0.93382 -0.00002 -0.00081 -0.00003 -0.00085 -0.93466 D8 -2.97748 -0.00001 -0.00053 -0.00010 -0.00064 -2.97811 D9 1.18210 -0.00003 -0.00083 -0.00040 -0.00123 1.18088 D10 -3.06851 0.00000 -0.00099 0.00067 -0.00032 -3.06882 D11 0.07943 -0.00001 -0.00142 0.00054 -0.00088 0.07854 D12 -1.00358 0.00000 -0.00113 0.00063 -0.00051 -1.00409 D13 2.14435 -0.00002 -0.00156 0.00049 -0.00107 2.14328 D14 1.08991 0.00003 -0.00082 0.00080 -0.00002 1.08989 D15 -2.04534 0.00001 -0.00125 0.00066 -0.00059 -2.04593 D16 -1.01810 0.00003 -0.00128 0.00282 0.00154 -1.01655 D17 2.10807 0.00000 -0.00164 0.00178 0.00013 2.10821 D18 1.08683 0.00001 -0.00128 0.00246 0.00118 1.08801 D19 -2.07019 -0.00002 -0.00164 0.00142 -0.00023 -2.07041 D20 -3.13756 0.00002 -0.00138 0.00238 0.00100 -3.13656 D21 -0.01139 -0.00001 -0.00174 0.00133 -0.00041 -0.01180 D22 -0.00668 0.00003 0.00067 -0.00004 0.00064 -0.00605 D23 3.13893 -0.00001 0.00019 -0.00021 -0.00002 3.13891 D24 3.14150 0.00002 0.00023 -0.00018 0.00005 3.14155 D25 0.00393 -0.00002 -0.00026 -0.00035 -0.00061 0.00332 D26 0.01128 -0.00001 0.00018 -0.00005 0.00013 0.01141 D27 -3.13274 0.00005 0.00045 0.00102 0.00147 -3.13127 D28 3.13683 -0.00004 -0.00020 -0.00114 -0.00134 3.13549 D29 -0.00720 0.00002 0.00007 -0.00007 0.00000 -0.00720 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.003030 0.001800 NO RMS Displacement 0.000894 0.001200 YES Predicted change in Energy=-3.118245D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.690876 -0.145885 -0.126076 2 1 0 -2.369915 -1.179138 -0.186231 3 1 0 -3.759783 -0.116715 -0.319696 4 6 0 -1.968988 0.677853 -1.227396 5 1 0 -2.240954 1.724216 -1.113035 6 1 0 -2.315999 0.354776 -2.202622 7 6 0 -2.424425 0.405207 1.253417 8 1 0 -2.777504 1.408477 1.424483 9 6 0 -0.470126 0.529638 -1.145082 10 1 0 -0.025960 0.820744 -0.210327 11 6 0 -1.804795 -0.241020 2.218547 12 1 0 -1.438858 -1.242385 2.085018 13 1 0 -1.640322 0.202250 3.182271 14 6 0 0.287837 0.062938 -2.114773 15 1 0 -0.121857 -0.242835 -3.060209 16 1 0 1.351419 -0.032449 -2.004865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083626 0.000000 3 H 1.086693 1.754505 0.000000 4 C 1.553246 2.166375 2.159214 0.000000 5 H 2.161896 3.050420 2.515006 1.087161 0.000000 6 H 2.168695 2.534094 2.419138 1.084371 1.751627 7 C 1.509205 2.141427 2.128443 2.536965 2.715426 8 H 2.197220 3.075106 2.516594 2.867049 2.612771 9 C 2.535042 2.729196 3.452663 1.508420 2.136323 10 H 2.836062 3.081271 3.851263 2.197772 2.556822 11 C 2.508276 2.642420 3.206262 3.570128 3.892535 12 H 2.767454 2.455492 3.526540 3.865286 4.435270 13 H 3.488556 3.713132 4.105805 4.447402 4.596389 14 C 3.587653 3.510793 4.431456 2.501762 3.187178 15 H 3.901076 3.766985 4.556405 2.760210 3.485879 16 H 4.459021 4.297750 5.382498 3.483402 4.097119 6 7 8 9 10 6 H 0.000000 7 C 3.458108 0.000000 8 H 3.805149 1.077255 0.000000 9 C 2.134529 3.096380 3.563568 0.000000 10 H 3.070935 2.840396 3.254079 1.075078 0.000000 11 C 4.490328 1.316445 2.073052 3.699900 3.192339 12 H 4.658773 2.092239 3.042261 3.809469 3.394318 13 H 5.429262 2.092006 2.416193 4.494723 3.807679 14 C 2.621611 4.337996 4.871665 1.316288 2.073560 15 H 2.430402 4.932459 5.467335 2.094210 3.043390 16 H 3.693103 5.006491 5.557401 2.091218 2.417743 11 12 13 14 15 11 C 0.000000 12 H 1.074464 0.000000 13 H 1.073454 1.825247 0.000000 14 C 4.821738 4.724784 5.638783 0.000000 15 H 5.540537 5.404346 6.439907 1.074801 0.000000 16 H 5.276590 5.096738 5.992661 1.073493 1.824433 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659604 0.916473 -0.482129 2 1 0 -0.515312 0.482868 -1.464683 3 1 0 -1.010133 1.936371 -0.615701 4 6 0 0.702881 0.958326 0.262490 5 1 0 0.536077 1.326427 1.271746 6 1 0 1.362935 1.659470 -0.236095 7 6 0 -1.696775 0.135383 0.287204 8 1 0 -1.955190 0.539176 1.251906 9 6 0 1.352476 -0.401933 0.317733 10 1 0 0.773025 -1.173681 0.791479 11 6 0 -2.275704 -0.969736 -0.133012 12 1 0 -2.043595 -1.401967 -1.088928 13 1 0 -3.007202 -1.486276 0.458934 14 6 0 2.537301 -0.683765 -0.181642 15 1 0 3.141940 0.060606 -0.666946 16 1 0 2.954009 -1.671488 -0.125570 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0058828 1.9305983 1.6599016 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 217.6700464583 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= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\UCL\Physical\react_gauche_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000020 0.000029 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661190 A.U. after 8 cycles NFock= 8 Conv=0.25D-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 0.000017729 -0.000004531 -0.000019356 2 1 -0.000008531 -0.000003618 -0.000002314 3 1 -0.000008654 -0.000006994 -0.000001374 4 6 0.000004967 0.000041333 -0.000007026 5 1 -0.000016577 0.000004950 -0.000011141 6 1 -0.000008724 0.000001581 0.000013547 7 6 -0.000011675 0.000018942 -0.000002014 8 1 -0.000000213 0.000002948 -0.000004041 9 6 -0.000001701 -0.000049376 0.000024219 10 1 -0.000009010 0.000016046 -0.000003795 11 6 0.000007665 -0.000015328 0.000039515 12 1 0.000008330 0.000001536 -0.000004251 13 1 -0.000000646 -0.000002316 -0.000001046 14 6 0.000034777 -0.000033202 -0.000006849 15 1 -0.000003992 0.000013156 -0.000007173 16 1 -0.000003746 0.000014873 -0.000006900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049376 RMS 0.000015899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000040216 RMS 0.000010937 Search for a local minimum. Step number 12 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 7 8 9 10 11 12 DE= -2.35D-07 DEPred=-3.12D-07 R= 7.55D-01 Trust test= 7.55D-01 RLast= 4.31D-03 DXMaxT set to 2.02D+00 ITU= 0 1 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00172 0.00233 0.00312 0.01446 0.01722 Eigenvalues --- 0.02671 0.02799 0.03118 0.04019 0.04427 Eigenvalues --- 0.04906 0.05208 0.05390 0.09151 0.09484 Eigenvalues --- 0.12670 0.13460 0.14276 0.15977 0.16002 Eigenvalues --- 0.16056 0.16083 0.16269 0.20168 0.22015 Eigenvalues --- 0.22413 0.23868 0.28129 0.29445 0.32123 Eigenvalues --- 0.36529 0.37190 0.37213 0.37227 0.37231 Eigenvalues --- 0.37233 0.37236 0.37304 0.37435 0.37516 Eigenvalues --- 0.53952 0.60386 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.96686725D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85571 0.16191 -0.00640 -0.00905 -0.00216 Iteration 1 RMS(Cart)= 0.00056562 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 R2 2.05355 0.00001 -0.00002 0.00004 0.00003 2.05358 R3 2.93521 0.00001 0.00004 -0.00006 -0.00002 2.93519 R4 2.85198 0.00003 0.00002 0.00006 0.00007 2.85206 R5 2.05444 0.00001 -0.00002 0.00005 0.00003 2.05447 R6 2.04916 -0.00001 0.00000 -0.00002 -0.00002 2.04914 R7 2.85050 0.00002 0.00003 0.00003 0.00005 2.85055 R8 2.03572 0.00000 0.00000 0.00001 0.00001 2.03572 R9 2.48772 0.00004 0.00003 0.00003 0.00006 2.48778 R10 2.03160 0.00000 -0.00001 0.00001 0.00000 2.03160 R11 2.48742 0.00003 0.00003 0.00002 0.00005 2.48747 R12 2.03044 0.00000 0.00000 0.00000 0.00000 2.03045 R13 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R14 2.03108 0.00000 0.00000 0.00000 0.00001 2.03109 R15 2.02861 -0.00001 -0.00001 0.00000 -0.00001 2.02860 A1 1.88289 0.00000 0.00002 -0.00013 -0.00011 1.88278 A2 1.90568 0.00000 0.00003 -0.00003 0.00001 1.90569 A3 1.92477 0.00000 0.00003 -0.00001 0.00002 1.92479 A4 1.89292 0.00000 -0.00007 0.00013 0.00005 1.89297 A5 1.90363 -0.00001 -0.00003 0.00004 0.00001 1.90364 A6 1.95239 0.00001 0.00002 0.00000 0.00002 1.95240 A7 1.89608 0.00001 0.00002 0.00001 0.00004 1.89612 A8 1.90810 0.00000 -0.00003 -0.00005 -0.00008 1.90801 A9 1.95090 -0.00002 0.00005 -0.00012 -0.00007 1.95083 A10 1.87686 -0.00001 0.00002 -0.00011 -0.00009 1.87677 A11 1.91496 0.00002 0.00000 0.00015 0.00015 1.91511 A12 1.91536 0.00001 -0.00005 0.00011 0.00006 1.91542 A13 2.01237 -0.00001 0.00002 -0.00007 -0.00004 2.01232 A14 2.18215 0.00001 -0.00003 0.00008 0.00005 2.18220 A15 2.08866 0.00000 0.00001 -0.00001 -0.00001 2.08865 A16 2.01681 -0.00002 0.00005 -0.00016 -0.00011 2.01670 A17 2.17344 0.00002 -0.00005 0.00015 0.00010 2.17354 A18 2.09282 0.00000 0.00001 0.00001 0.00002 2.09284 A19 2.12549 0.00000 -0.00001 0.00001 -0.00001 2.12549 A20 2.12657 0.00000 -0.00001 0.00004 0.00002 2.12659 A21 2.03112 0.00000 0.00002 -0.00004 -0.00002 2.03110 A22 2.12868 -0.00001 0.00001 -0.00004 -0.00003 2.12865 A23 2.12539 0.00000 -0.00003 0.00006 0.00003 2.12542 A24 2.02912 0.00000 0.00002 -0.00002 0.00000 2.02911 D1 -3.07008 -0.00001 0.00014 0.00011 0.00025 -3.06983 D2 1.16966 0.00000 0.00012 0.00027 0.00039 1.17005 D3 -0.95454 0.00000 0.00018 0.00024 0.00042 -0.95412 D4 1.16558 0.00000 0.00014 0.00021 0.00035 1.16592 D5 -0.87787 0.00000 0.00012 0.00037 0.00049 -0.87739 D6 -3.00207 0.00001 0.00018 0.00034 0.00052 -3.00156 D7 -0.93466 0.00000 0.00021 0.00008 0.00029 -0.93437 D8 -2.97811 0.00001 0.00019 0.00023 0.00042 -2.97769 D9 1.18088 0.00001 0.00025 0.00021 0.00045 1.18133 D10 -3.06882 0.00001 0.00006 0.00047 0.00053 -3.06829 D11 0.07854 0.00000 0.00022 0.00006 0.00028 0.07882 D12 -1.00409 0.00000 0.00009 0.00033 0.00042 -1.00367 D13 2.14328 0.00000 0.00025 -0.00009 0.00017 2.14344 D14 1.08989 0.00000 -0.00001 0.00051 0.00050 1.09039 D15 -2.04593 0.00000 0.00015 0.00010 0.00025 -2.04568 D16 -1.01655 -0.00001 -0.00006 0.00035 0.00028 -1.01627 D17 2.10821 0.00000 0.00021 0.00071 0.00091 2.10912 D18 1.08801 -0.00001 0.00000 0.00039 0.00039 1.08840 D19 -2.07041 0.00001 0.00026 0.00075 0.00101 -2.06940 D20 -3.13656 0.00000 -0.00002 0.00041 0.00040 -3.13617 D21 -0.01180 0.00001 0.00025 0.00077 0.00102 -0.01078 D22 -0.00605 0.00001 -0.00012 0.00051 0.00039 -0.00566 D23 3.13891 0.00000 -0.00005 0.00020 0.00014 3.13905 D24 3.14155 0.00001 0.00005 0.00008 0.00012 -3.14151 D25 0.00332 0.00000 0.00011 -0.00024 -0.00012 0.00320 D26 0.01141 0.00001 -0.00008 0.00003 -0.00005 0.01136 D27 -3.13127 -0.00002 -0.00030 -0.00033 -0.00063 -3.13190 D28 3.13549 0.00002 0.00020 0.00040 0.00060 3.13609 D29 -0.00720 -0.00001 -0.00002 0.00004 0.00002 -0.00717 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002361 0.001800 NO RMS Displacement 0.000566 0.001200 YES Predicted change in Energy=-3.985407D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.690900 -0.145903 -0.126009 2 1 0 -2.369987 -1.179177 -0.186048 3 1 0 -3.759796 -0.116805 -0.319777 4 6 0 -1.968838 0.677719 -1.227289 5 1 0 -2.240545 1.724163 -1.112902 6 1 0 -2.316085 0.354809 -2.202473 7 6 0 -2.424641 0.405295 1.253522 8 1 0 -2.778170 1.408412 1.424572 9 6 0 -0.470002 0.528907 -1.145058 10 1 0 -0.025817 0.819494 -0.210151 11 6 0 -1.804932 -0.240744 2.218771 12 1 0 -1.438455 -1.241911 2.085224 13 1 0 -1.640738 0.202563 3.182525 14 6 0 0.287963 0.062957 -2.115139 15 1 0 -0.121731 -0.241761 -3.060919 16 1 0 1.351569 -0.032347 -2.005422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083626 0.000000 3 H 1.086706 1.754448 0.000000 4 C 1.553237 2.166371 2.159253 0.000000 5 H 2.161926 3.050442 2.515220 1.087178 0.000000 6 H 2.168618 2.534164 2.418939 1.084359 1.751571 7 C 1.509244 2.141471 2.128496 2.537004 2.715376 8 H 2.197228 3.075114 2.516472 2.867281 2.612951 9 C 2.534999 2.728954 3.452647 1.508448 2.136468 10 H 2.835796 3.080649 3.851139 2.197726 2.557031 11 C 2.508371 2.642556 3.206413 3.570122 3.892385 12 H 2.767563 2.455680 3.526828 3.865104 4.434970 13 H 3.488648 3.713259 4.105913 4.447458 4.596273 14 C 3.588020 3.511266 4.431703 2.501871 3.187074 15 H 3.901733 3.768061 4.556861 2.760334 3.485542 16 H 4.459445 4.298292 5.382804 3.483502 4.096975 6 7 8 9 10 6 H 0.000000 7 C 3.458068 0.000000 8 H 3.805136 1.077258 0.000000 9 C 2.134586 3.096623 3.564291 0.000000 10 H 3.070929 2.840467 3.254933 1.075078 0.000000 11 C 4.490363 1.316477 2.073079 3.699966 3.192024 12 H 4.658765 2.092266 3.042287 3.808992 3.393182 13 H 5.429316 2.092046 2.416241 4.495008 3.807732 14 C 2.621807 4.338582 4.872471 1.316312 2.073593 15 H 2.430640 4.933201 5.468032 2.094217 3.043410 16 H 3.693292 5.007195 5.558362 2.091256 2.417814 11 12 13 14 15 11 C 0.000000 12 H 1.074466 0.000000 13 H 1.073453 1.825238 0.000000 14 C 4.822367 4.725066 5.639559 0.000000 15 H 5.541507 5.405262 6.440916 1.074804 0.000000 16 H 5.277379 5.097123 5.993653 1.073489 1.824430 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659663 0.916464 -0.482111 2 1 0 -0.515387 0.482890 -1.464680 3 1 0 -1.010104 1.936396 -0.615762 4 6 0 0.702796 0.958169 0.262545 5 1 0 0.535992 1.325999 1.271917 6 1 0 1.362716 1.659581 -0.235813 7 6 0 -1.696981 0.135454 0.287183 8 1 0 -1.955719 0.539563 1.251670 9 6 0 1.352480 -0.402103 0.317188 10 1 0 0.772872 -1.174082 0.790366 11 6 0 -2.275868 -0.969768 -0.132918 12 1 0 -2.043360 -1.402370 -1.088571 13 1 0 -3.007552 -1.486137 0.458947 14 6 0 2.537752 -0.683537 -0.181411 15 1 0 3.142760 0.061237 -0.665644 16 1 0 2.954689 -1.671156 -0.125285 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0072974 1.9302591 1.6596210 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 217.6644830802 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= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\UCL\Physical\react_gauche_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 0.000016 -0.000019 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661219 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013730 -0.000008170 0.000001738 2 1 -0.000000549 -0.000003126 -0.000000469 3 1 0.000000388 0.000004057 0.000005658 4 6 -0.000001816 0.000009505 -0.000009442 5 1 0.000007064 -0.000004186 -0.000001608 6 1 0.000000506 -0.000003187 -0.000001412 7 6 -0.000026362 -0.000008269 0.000019042 8 1 0.000005694 0.000002372 -0.000003548 9 6 0.000009075 0.000011123 -0.000006021 10 1 -0.000004891 -0.000005600 0.000003333 11 6 0.000012548 0.000005214 -0.000005743 12 1 -0.000004623 -0.000002537 -0.000001419 13 1 -0.000002378 0.000001533 -0.000002361 14 6 0.000001293 0.000008788 -0.000003902 15 1 -0.000004560 -0.000004602 0.000000807 16 1 -0.000005118 -0.000002916 0.000005344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026362 RMS 0.000007258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000014600 RMS 0.000004087 Search for a local minimum. Step number 13 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 7 8 9 10 11 12 13 DE= -2.96D-08 DEPred=-3.99D-08 R= 7.43D-01 Trust test= 7.43D-01 RLast= 2.59D-03 DXMaxT set to 2.02D+00 ITU= 0 0 1 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00167 0.00223 0.00313 0.01601 0.01888 Eigenvalues --- 0.02676 0.02810 0.03514 0.04119 0.04454 Eigenvalues --- 0.04843 0.05330 0.05394 0.09051 0.09584 Eigenvalues --- 0.12553 0.13478 0.14660 0.15722 0.15979 Eigenvalues --- 0.16002 0.16080 0.16172 0.20380 0.21761 Eigenvalues --- 0.22084 0.23999 0.28378 0.29789 0.32181 Eigenvalues --- 0.36495 0.37184 0.37213 0.37227 0.37231 Eigenvalues --- 0.37234 0.37244 0.37332 0.37427 0.37627 Eigenvalues --- 0.53938 0.61005 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.09726160D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.74819 0.21207 0.03606 0.00651 -0.00282 Iteration 1 RMS(Cart)= 0.00010371 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04776 0.00000 0.00000 0.00001 0.00000 2.04776 R2 2.05358 0.00000 -0.00001 0.00001 0.00000 2.05358 R3 2.93519 0.00001 0.00002 0.00002 0.00004 2.93523 R4 2.85206 0.00000 -0.00001 0.00003 0.00002 2.85208 R5 2.05447 -0.00001 -0.00001 0.00000 -0.00001 2.05446 R6 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R7 2.85055 0.00000 0.00000 0.00000 -0.00001 2.85055 R8 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R9 2.48778 -0.00001 -0.00001 0.00001 0.00000 2.48778 R10 2.03160 0.00000 0.00000 0.00000 0.00000 2.03160 R11 2.48747 -0.00001 0.00000 0.00000 0.00000 2.48747 R12 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R13 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R14 2.03109 0.00000 0.00000 0.00001 0.00001 2.03109 R15 2.02860 0.00000 0.00000 -0.00001 -0.00001 2.02859 A1 1.88278 0.00000 0.00003 -0.00004 0.00000 1.88278 A2 1.90569 0.00000 0.00000 0.00002 0.00002 1.90571 A3 1.92479 0.00000 0.00000 0.00002 0.00002 1.92481 A4 1.89297 0.00000 -0.00003 0.00001 -0.00002 1.89295 A5 1.90364 -0.00001 -0.00001 -0.00005 -0.00006 1.90358 A6 1.95240 0.00001 0.00000 0.00004 0.00004 1.95244 A7 1.89612 0.00000 0.00000 0.00004 0.00004 1.89615 A8 1.90801 0.00000 0.00001 -0.00003 -0.00002 1.90799 A9 1.95083 0.00000 0.00003 -0.00004 -0.00001 1.95081 A10 1.87677 0.00000 0.00003 -0.00001 0.00002 1.87678 A11 1.91511 0.00000 -0.00003 0.00002 -0.00001 1.91509 A12 1.91542 0.00000 -0.00003 0.00002 0.00000 1.91541 A13 2.01232 0.00000 0.00002 -0.00002 0.00000 2.01232 A14 2.18220 0.00000 -0.00002 0.00001 -0.00001 2.18218 A15 2.08865 0.00000 0.00000 0.00001 0.00001 2.08867 A16 2.01670 0.00000 0.00004 -0.00006 -0.00002 2.01668 A17 2.17354 0.00000 -0.00004 0.00002 -0.00002 2.17352 A18 2.09284 0.00001 0.00000 0.00004 0.00003 2.09287 A19 2.12549 0.00000 0.00000 -0.00001 -0.00001 2.12547 A20 2.12659 0.00000 -0.00001 0.00000 -0.00001 2.12658 A21 2.03110 0.00000 0.00001 0.00001 0.00002 2.03112 A22 2.12865 0.00000 0.00001 -0.00002 -0.00001 2.12863 A23 2.12542 0.00000 -0.00002 0.00000 -0.00002 2.12541 A24 2.02911 0.00001 0.00001 0.00002 0.00003 2.02914 D1 -3.06983 0.00000 -0.00005 0.00004 -0.00001 -3.06983 D2 1.17005 0.00000 -0.00009 0.00005 -0.00003 1.17001 D3 -0.95412 0.00000 -0.00008 0.00007 -0.00001 -0.95413 D4 1.16592 0.00000 -0.00008 0.00007 0.00000 1.16592 D5 -0.87739 0.00000 -0.00011 0.00008 -0.00003 -0.87742 D6 -3.00156 0.00000 -0.00010 0.00010 0.00000 -3.00156 D7 -0.93437 0.00000 -0.00004 0.00010 0.00006 -0.93431 D8 -2.97769 0.00000 -0.00008 0.00011 0.00003 -2.97766 D9 1.18133 0.00000 -0.00007 0.00013 0.00006 1.18139 D10 -3.06829 0.00000 -0.00010 -0.00009 -0.00019 -3.06848 D11 0.07882 0.00000 0.00004 0.00003 0.00007 0.07889 D12 -1.00367 0.00000 -0.00007 -0.00015 -0.00022 -1.00389 D13 2.14344 0.00000 0.00007 -0.00003 0.00004 2.14348 D14 1.09039 0.00000 -0.00011 -0.00015 -0.00026 1.09013 D15 -2.04568 0.00000 0.00003 -0.00003 0.00000 -2.04568 D16 -1.01627 0.00000 -0.00013 0.00040 0.00027 -1.01600 D17 2.10912 0.00000 -0.00023 0.00032 0.00010 2.10922 D18 1.08840 0.00000 -0.00014 0.00044 0.00030 1.08870 D19 -2.06940 0.00000 -0.00024 0.00036 0.00013 -2.06927 D20 -3.13617 0.00000 -0.00014 0.00045 0.00031 -3.13586 D21 -0.01078 0.00000 -0.00024 0.00037 0.00014 -0.01064 D22 -0.00566 -0.00001 -0.00012 -0.00011 -0.00022 -0.00589 D23 3.13905 0.00000 -0.00009 0.00001 -0.00007 3.13898 D24 -3.14151 0.00000 0.00003 0.00001 0.00004 -3.14147 D25 0.00320 0.00000 0.00006 0.00013 0.00019 0.00339 D26 0.01136 0.00000 0.00000 0.00000 0.00000 0.01136 D27 -3.13190 0.00001 0.00009 0.00008 0.00017 -3.13173 D28 3.13609 -0.00001 -0.00010 -0.00008 -0.00018 3.13591 D29 -0.00717 0.00000 -0.00001 0.00000 -0.00001 -0.00718 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000406 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-6.324766D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0836 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0867 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5532 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5092 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0872 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0844 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5084 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3165 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0751 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3163 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0745 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0735 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8753 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.1878 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.2821 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.4595 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.0705 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.8645 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.6395 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.3212 -DE/DX = 0.0 ! ! A9 A(1,4,9) 111.7743 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.5309 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.7276 -DE/DX = 0.0 ! ! A12 A(6,4,9) 109.7453 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.2975 -DE/DX = 0.0 ! ! A14 A(1,7,11) 125.0306 -DE/DX = 0.0 ! ! A15 A(8,7,11) 119.6711 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.5484 -DE/DX = 0.0 ! ! A17 A(4,9,14) 124.5345 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.9107 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.7815 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.8449 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3734 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.9625 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.7779 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2596 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -175.8881 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 67.0387 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -54.6672 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 66.8025 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -50.2707 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) -171.9766 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -53.5357 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -170.6089 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) 67.6852 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -175.8 -DE/DX = 0.0 ! ! D11 D(2,1,7,11) 4.5161 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -57.506 -DE/DX = 0.0 ! ! D13 D(3,1,7,11) 122.8101 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 62.4749 -DE/DX = 0.0 ! ! D15 D(4,1,7,11) -117.209 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) -58.2279 -DE/DX = 0.0 ! ! D17 D(1,4,9,14) 120.8437 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) 62.3606 -DE/DX = 0.0 ! ! D19 D(5,4,9,14) -118.5678 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) -179.6891 -DE/DX = 0.0 ! ! D21 D(6,4,9,14) -0.6174 -DE/DX = 0.0 ! ! D22 D(1,7,11,12) -0.3244 -DE/DX = 0.0 ! ! D23 D(1,7,11,13) 179.8546 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) -179.9954 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) 0.1835 -DE/DX = 0.0 ! ! D26 D(4,9,14,15) 0.651 -DE/DX = 0.0 ! ! D27 D(4,9,14,16) -179.4447 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) 179.6847 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) -0.411 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.690900 -0.145903 -0.126009 2 1 0 -2.369987 -1.179177 -0.186048 3 1 0 -3.759796 -0.116805 -0.319777 4 6 0 -1.968838 0.677719 -1.227289 5 1 0 -2.240545 1.724163 -1.112902 6 1 0 -2.316085 0.354809 -2.202473 7 6 0 -2.424641 0.405295 1.253522 8 1 0 -2.778170 1.408412 1.424572 9 6 0 -0.470002 0.528907 -1.145058 10 1 0 -0.025817 0.819494 -0.210151 11 6 0 -1.804932 -0.240744 2.218771 12 1 0 -1.438455 -1.241911 2.085224 13 1 0 -1.640738 0.202563 3.182525 14 6 0 0.287963 0.062957 -2.115139 15 1 0 -0.121731 -0.241761 -3.060919 16 1 0 1.351569 -0.032347 -2.005422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083626 0.000000 3 H 1.086706 1.754448 0.000000 4 C 1.553237 2.166371 2.159253 0.000000 5 H 2.161926 3.050442 2.515220 1.087178 0.000000 6 H 2.168618 2.534164 2.418939 1.084359 1.751571 7 C 1.509244 2.141471 2.128496 2.537004 2.715376 8 H 2.197228 3.075114 2.516472 2.867281 2.612951 9 C 2.534999 2.728954 3.452647 1.508448 2.136468 10 H 2.835796 3.080649 3.851139 2.197726 2.557031 11 C 2.508371 2.642556 3.206413 3.570122 3.892385 12 H 2.767563 2.455680 3.526828 3.865104 4.434970 13 H 3.488648 3.713259 4.105913 4.447458 4.596273 14 C 3.588020 3.511266 4.431703 2.501871 3.187074 15 H 3.901733 3.768061 4.556861 2.760334 3.485542 16 H 4.459445 4.298292 5.382804 3.483502 4.096975 6 7 8 9 10 6 H 0.000000 7 C 3.458068 0.000000 8 H 3.805136 1.077258 0.000000 9 C 2.134586 3.096623 3.564291 0.000000 10 H 3.070929 2.840467 3.254933 1.075078 0.000000 11 C 4.490363 1.316477 2.073079 3.699966 3.192024 12 H 4.658765 2.092266 3.042287 3.808992 3.393182 13 H 5.429316 2.092046 2.416241 4.495008 3.807732 14 C 2.621807 4.338582 4.872471 1.316312 2.073593 15 H 2.430640 4.933201 5.468032 2.094217 3.043410 16 H 3.693292 5.007195 5.558362 2.091256 2.417814 11 12 13 14 15 11 C 0.000000 12 H 1.074466 0.000000 13 H 1.073453 1.825238 0.000000 14 C 4.822367 4.725066 5.639559 0.000000 15 H 5.541507 5.405262 6.440916 1.074804 0.000000 16 H 5.277379 5.097123 5.993653 1.073489 1.824430 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659663 0.916464 -0.482111 2 1 0 -0.515387 0.482890 -1.464680 3 1 0 -1.010104 1.936396 -0.615762 4 6 0 0.702796 0.958169 0.262545 5 1 0 0.535992 1.325999 1.271917 6 1 0 1.362716 1.659581 -0.235813 7 6 0 -1.696981 0.135454 0.287183 8 1 0 -1.955719 0.539563 1.251670 9 6 0 1.352480 -0.402103 0.317188 10 1 0 0.772872 -1.174082 0.790366 11 6 0 -2.275868 -0.969768 -0.132918 12 1 0 -2.043360 -1.402370 -1.088571 13 1 0 -3.007552 -1.486137 0.458947 14 6 0 2.537752 -0.683537 -0.181411 15 1 0 3.142760 0.061237 -0.665644 16 1 0 2.954689 -1.671156 -0.125285 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0072974 1.9302591 1.6596210 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65285 -0.63720 -0.60048 Alpha occ. eigenvalues -- -0.59746 -0.54805 -0.52246 -0.50762 -0.47398 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18423 0.19628 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33292 0.35809 0.36382 0.37591 Alpha virt. eigenvalues -- 0.38115 0.38940 0.43553 0.50524 0.52540 Alpha virt. eigenvalues -- 0.59832 0.60601 0.86676 0.87430 0.94277 Alpha virt. eigenvalues -- 0.95009 0.96970 1.01303 1.02701 1.04079 Alpha virt. eigenvalues -- 1.08678 1.10365 1.11574 1.11995 1.14074 Alpha virt. eigenvalues -- 1.17225 1.19478 1.29576 1.31551 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38375 1.40006 1.40322 1.43619 Alpha virt. eigenvalues -- 1.44692 1.53739 1.59658 1.63879 1.66021 Alpha virt. eigenvalues -- 1.73926 1.77061 2.01320 2.08158 2.33006 Alpha virt. eigenvalues -- 2.48422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455958 0.388730 0.386856 0.248848 -0.048723 -0.037509 2 H 0.388730 0.489421 -0.021920 -0.041347 0.003158 -0.000745 3 H 0.386856 -0.021920 0.503813 -0.044836 -0.000457 -0.002192 4 C 0.248848 -0.041347 -0.044836 5.462633 0.383746 0.393966 5 H -0.048723 0.003158 -0.000457 0.383746 0.514266 -0.023285 6 H -0.037509 -0.000745 -0.002192 0.393966 -0.023285 0.491669 7 C 0.270159 -0.048858 -0.048684 -0.091491 -0.001455 0.003526 8 H -0.040630 0.002209 -0.000654 0.000037 0.001978 -0.000037 9 C -0.090469 -0.000314 0.004085 0.265662 -0.048367 -0.050607 10 H -0.001726 0.000339 0.000020 -0.039528 -0.000048 0.002172 11 C -0.078895 0.001849 0.001059 0.000615 0.000180 -0.000048 12 H -0.001786 0.002247 0.000055 0.000001 0.000006 0.000000 13 H 0.002579 0.000054 -0.000063 -0.000071 0.000000 0.000001 14 C 0.000540 0.000863 -0.000026 -0.080356 0.000664 0.001973 15 H 0.000012 0.000046 -0.000001 -0.001840 0.000083 0.002396 16 H -0.000070 -0.000011 0.000001 0.002671 -0.000066 0.000058 7 8 9 10 11 12 1 C 0.270159 -0.040630 -0.090469 -0.001726 -0.078895 -0.001786 2 H -0.048858 0.002209 -0.000314 0.000339 0.001849 0.002247 3 H -0.048684 -0.000654 0.004085 0.000020 0.001059 0.000055 4 C -0.091491 0.000037 0.265662 -0.039528 0.000615 0.000001 5 H -0.001455 0.001978 -0.048367 -0.000048 0.000180 0.000006 6 H 0.003526 -0.000037 -0.050607 0.002172 -0.000048 0.000000 7 C 5.288895 0.397755 -0.000168 0.004259 0.541985 -0.054376 8 H 0.397755 0.460407 0.000154 0.000078 -0.041059 0.002299 9 C -0.000168 0.000154 5.290694 0.394987 0.000110 0.000066 10 H 0.004259 0.000078 0.394987 0.441880 0.001673 0.000050 11 C 0.541985 -0.041059 0.000110 0.001673 5.195640 0.399406 12 H -0.054376 0.002299 0.000066 0.000050 0.399406 0.464955 13 H -0.051576 -0.002096 0.000002 0.000035 0.395993 -0.021371 14 C 0.000198 0.000000 0.544569 -0.038973 0.000054 0.000004 15 H -0.000001 0.000000 -0.054817 0.002189 0.000000 0.000000 16 H 0.000001 0.000000 -0.051771 -0.001941 0.000000 0.000000 13 14 15 16 1 C 0.002579 0.000540 0.000012 -0.000070 2 H 0.000054 0.000863 0.000046 -0.000011 3 H -0.000063 -0.000026 -0.000001 0.000001 4 C -0.000071 -0.080356 -0.001840 0.002671 5 H 0.000000 0.000664 0.000083 -0.000066 6 H 0.000001 0.001973 0.002396 0.000058 7 C -0.051576 0.000198 -0.000001 0.000001 8 H -0.002096 0.000000 0.000000 0.000000 9 C 0.000002 0.544569 -0.054817 -0.051771 10 H 0.000035 -0.038973 0.002189 -0.001941 11 C 0.395993 0.000054 0.000000 0.000000 12 H -0.021371 0.000004 0.000000 0.000000 13 H 0.466347 0.000000 0.000000 0.000000 14 C 0.000000 5.195730 0.399794 0.396777 15 H 0.000000 0.399794 0.472549 -0.021974 16 H 0.000000 0.396777 -0.021974 0.467846 Mulliken charges: 1 1 C -0.453877 2 H 0.224277 3 H 0.222945 4 C -0.458710 5 H 0.218319 6 H 0.218664 7 C -0.210170 8 H 0.219559 9 C -0.203819 10 H 0.234533 11 C -0.418563 12 H 0.208445 13 H 0.210166 14 C -0.421813 15 H 0.201564 16 H 0.208479 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006654 4 C -0.021727 7 C 0.009388 9 C 0.030715 11 C 0.000048 14 C -0.011770 Electronic spatial extent (au): = 772.0244 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1587 Y= 0.2969 Z= 0.0518 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0489 YY= -37.4376 ZZ= -39.2188 XY= 0.8897 XZ= -2.1010 YZ= 0.1630 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1471 YY= 1.4642 ZZ= -0.3171 XY= 0.8897 XZ= -2.1010 YZ= 0.1630 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7513 YYY= -0.4726 ZZZ= 0.0856 XYY= 0.1299 XXY= -4.9267 XXZ= -1.0516 XZZ= -4.0053 YZZ= 0.8151 YYZ= -0.1324 XYZ= -1.8103 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8014 YYYY= -212.9033 ZZZZ= -90.0072 XXXY= 11.2168 XXXZ= -30.2879 YYYX= -2.8057 YYYZ= -1.4237 ZZZX= -2.5788 ZZZY= 2.9693 XXYY= -148.5250 XXZZ= -145.8695 YYZZ= -50.9610 XXYZ= -1.3011 YYXZ= 0.0232 ZZXY= 3.3526 N-N= 2.176644830802D+02 E-N=-9.735457367892D+02 KE= 2.312810189807D+02 1|1| IMPERIAL COLLEGE-CHWS-111|FOpt|RHF|3-21G|C6H10|TMA111|17-Mar-2014 |0||# opt hf/3-21g geom=connectivity||gauche||0,1|C,-2.6909003239,-0.1 459026865,-0.1260087212|H,-2.3699871421,-1.1791767921,-0.1860483453|H, -3.7597959568,-0.1168046394,-0.3197774952|C,-1.9688377922,0.677718718, -1.2272889357|H,-2.2405454846,1.7241631571,-1.112902239|H,-2.316084744 8,0.3548090896,-2.2024730631|C,-2.4246407798,0.4052949334,1.2535215434 |H,-2.7781700433,1.4084115867,1.4245721366|C,-0.4700022621,0.528906790 4,-1.1450581055|H,-0.0258174102,0.8194943368,-0.210150781|C,-1.8049321 582,-0.2407435568,2.2187710861|H,-1.4384554009,-1.241911264,2.08522381 81|H,-1.6407381323,0.202562919,3.1825248009|C,0.2879633196,0.062957039 6,-2.1151389873|H,-0.1217314292,-0.241760834,-3.0609194406|H,1.3515690 308,-0.0323471777,-2.0054217612||Version=EM64W-G09RevD.01|State=1-A|HF =-231.6926612|RMSD=3.101e-009|RMSF=7.258e-006|Dipole=-0.1287882,0.0369 784,0.0022564|Quadrupole=-0.1695195,-0.3299184,0.4994379,-1.0611923,1. 1889955,1.0689755|PG=C01 [X(C6H10)]||@ THE ... SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE Job cpu time: 0 days 0 hours 4 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 17 12:02:07 2014.