Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4404. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\react_anti.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; ---------- react_anti ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.23361 0.88138 -0.37961 C -3.01782 0.85452 0.21848 H -4.81289 1.78099 -0.37391 H -4.61426 0.00297 -0.85752 H -2.63717 1.73292 0.6964 C -2.1841 -0.44026 0.21029 H -2.42336 -1.02401 1.07452 H -2.40679 -1.00228 -0.67257 C -0.68552 -0.08598 0.22891 H -0.44626 0.49777 -0.63532 H -0.46284 0.47604 1.11177 C 0.1482 -1.38075 0.22071 C 1.37512 -1.39302 -0.35469 H -0.24124 -2.27068 0.66933 H 1.95439 -2.29263 -0.36039 H 1.76455 -0.50308 -0.80331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.07 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,2,6) 120.0 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(2,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 180.0 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 179.9999 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -0.0001 estimate D2E/DX2 ! ! D5 D(1,2,6,7) -90.0 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 30.0 estimate D2E/DX2 ! ! D7 D(1,2,6,9) 150.0 estimate D2E/DX2 ! ! D8 D(5,2,6,7) 90.0 estimate D2E/DX2 ! ! D9 D(5,2,6,8) -150.0 estimate D2E/DX2 ! ! D10 D(5,2,6,9) -30.0 estimate D2E/DX2 ! ! D11 D(2,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(2,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(2,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 150.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -30.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -150.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(9,12,13,15) -180.0 estimate D2E/DX2 ! ! D27 D(9,12,13,16) -0.0001 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.9999 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 -4.233611 0.881376 -0.379605 2 6 0 -3.017825 0.854516 0.218483 3 1 0 -4.812886 1.780991 -0.373911 4 1 0 -4.614261 0.002967 -0.857522 5 1 0 -2.637174 1.732924 0.696399 6 6 0 -2.184102 -0.440258 0.210287 7 1 0 -2.423360 -1.024008 1.074516 8 1 0 -2.406789 -1.002279 -0.672573 9 6 0 -0.685523 -0.085977 0.228908 10 1 0 -0.446265 0.497773 -0.635321 11 1 0 -0.462836 0.476044 1.111768 12 6 0 0.148200 -1.380751 0.220712 13 6 0 1.375116 -1.393015 -0.354694 14 1 0 -0.241239 -2.270683 0.669330 15 1 0 1.954391 -2.292631 -0.360389 16 1 0 1.764555 -0.503083 -0.803313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 1.070000 2.105120 1.853294 0.000000 5 H 2.105120 1.070000 2.425200 3.052261 0.000000 6 C 2.509019 1.540000 3.490808 2.691159 2.272510 7 H 3.003658 2.148263 3.959267 3.096368 2.790944 8 H 2.640315 2.148263 3.691218 2.432624 3.067328 9 C 3.727598 2.514809 4.569911 4.077159 2.708485 10 H 3.815302 2.732978 4.558768 4.203142 2.845902 11 H 4.075197 2.732978 4.778395 4.619116 2.545589 12 C 4.967682 3.875582 5.912915 5.075263 4.204707 13 C 6.052379 4.967682 6.954571 6.170433 5.193724 14 H 5.193724 4.204707 6.197126 5.159853 4.665845 15 H 6.954571 5.912914 7.898773 6.975966 6.197126 16 H 6.170433 5.075263 6.975967 6.399087 5.159853 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 C 3.727598 4.075197 3.815302 2.509019 2.640315 14 H 2.708485 2.545589 2.845902 2.272510 3.067328 15 H 4.569911 4.778395 4.558767 3.490808 3.691218 16 H 4.077159 4.619116 4.203142 2.691159 2.432624 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 C 3.003658 1.355200 0.000000 14 H 2.790944 1.070000 2.105120 0.000000 15 H 3.959267 2.105120 1.070000 2.425200 0.000000 16 H 3.096368 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.553006 2.975233 -0.382708 2 6 0 0.088642 1.935762 0.204111 3 1 0 -0.107185 3.947932 -0.382708 4 1 0 -1.505440 2.823248 -0.846032 5 1 0 1.041077 2.087747 0.667434 6 6 0 -0.553006 0.535803 0.204111 7 1 0 -1.160148 0.421731 1.077762 8 1 0 -1.160148 0.421731 -0.669540 9 6 0 0.553006 -0.535803 0.204111 10 1 0 1.160148 -0.421731 -0.669540 11 1 0 1.160148 -0.421731 1.077762 12 6 0 -0.088642 -1.935762 0.204111 13 6 0 0.553006 -2.975233 -0.382708 14 1 0 -1.041077 -2.087747 0.667434 15 1 0 0.107185 -3.947932 -0.382708 16 1 0 1.505440 -2.823248 -0.846032 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0999500 1.3136140 1.2848888 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0228531756 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.37D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 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. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.680423485 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17761 -11.17751 -11.16602 -11.16583 -11.15995 Alpha occ. eigenvalues -- -11.15994 -1.09383 -1.04186 -0.97176 -0.85573 Alpha occ. eigenvalues -- -0.77254 -0.75277 -0.65248 -0.62227 -0.61742 Alpha occ. eigenvalues -- -0.58844 -0.55740 -0.51442 -0.50399 -0.49459 Alpha occ. eigenvalues -- -0.45867 -0.35687 -0.34904 Alpha virt. eigenvalues -- 0.16996 0.18885 0.29298 0.29461 0.30255 Alpha virt. eigenvalues -- 0.30795 0.31699 0.35652 0.35941 0.37417 Alpha virt. eigenvalues -- 0.39395 0.40500 0.46049 0.46931 0.51298 Alpha virt. eigenvalues -- 0.57752 0.58218 0.89232 0.89316 0.94466 Alpha virt. eigenvalues -- 0.97273 0.98685 0.99860 1.00682 1.04619 Alpha virt. eigenvalues -- 1.05212 1.09373 1.10220 1.10698 1.16028 Alpha virt. eigenvalues -- 1.16701 1.19863 1.29642 1.33253 1.35056 Alpha virt. eigenvalues -- 1.37459 1.39303 1.39882 1.42713 1.44493 Alpha virt. eigenvalues -- 1.45553 1.54248 1.56020 1.62367 1.66550 Alpha virt. eigenvalues -- 1.75193 1.76033 2.02404 2.05148 2.16834 Alpha virt. eigenvalues -- 2.57586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213507 0.540279 0.393695 0.400240 -0.038747 -0.085221 2 C 0.540279 5.279350 -0.051098 -0.054058 0.398170 0.277474 3 H 0.393695 -0.051098 0.465166 -0.018942 -0.001298 0.002660 4 H 0.400240 -0.054058 -0.018942 0.462601 0.001977 -0.001515 5 H -0.038747 0.398170 -0.001298 0.001977 0.446715 -0.032732 6 C -0.085221 0.277474 0.002660 -0.001515 -0.032732 5.451894 7 H -0.001315 -0.046700 -0.000060 0.000265 0.001077 0.385055 8 H -0.000123 -0.044267 0.000062 0.001594 0.001708 0.390349 9 C 0.002988 -0.079922 -0.000073 0.000022 -0.002079 0.235495 10 H 0.000156 0.000213 -0.000003 0.000007 0.000480 -0.043420 11 H 0.000064 -0.000954 0.000001 0.000001 0.001798 -0.047788 12 C -0.000070 0.004623 0.000000 0.000000 0.000011 -0.079922 13 C 0.000000 -0.000070 0.000000 0.000000 -0.000001 0.002988 14 H -0.000001 0.000011 0.000000 0.000000 0.000002 -0.002079 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000073 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000022 7 8 9 10 11 12 1 C -0.001315 -0.000123 0.002988 0.000156 0.000064 -0.000070 2 C -0.046700 -0.044267 -0.079922 0.000213 -0.000954 0.004623 3 H -0.000060 0.000062 -0.000073 -0.000003 0.000001 0.000000 4 H 0.000265 0.001594 0.000022 0.000007 0.000001 0.000000 5 H 0.001077 0.001708 -0.002079 0.000480 0.001798 0.000011 6 C 0.385055 0.390349 0.235495 -0.043420 -0.047788 -0.079922 7 H 0.500974 -0.022764 -0.047788 0.003161 -0.001736 -0.000954 8 H -0.022764 0.482023 -0.043420 -0.001327 0.003161 0.000213 9 C -0.047788 -0.043420 5.451894 0.390349 0.385055 0.277474 10 H 0.003161 -0.001327 0.390349 0.482023 -0.022764 -0.044267 11 H -0.001736 0.003161 0.385055 -0.022764 0.500974 -0.046700 12 C -0.000954 0.000213 0.277474 -0.044267 -0.046700 5.279350 13 C 0.000064 0.000156 -0.085221 -0.000123 -0.001315 0.540279 14 H 0.001798 0.000480 -0.032732 0.001708 0.001077 0.398170 15 H 0.000001 -0.000003 0.002660 0.000062 -0.000060 -0.051098 16 H 0.000001 0.000007 -0.001515 0.001594 0.000265 -0.054058 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 C -0.000070 0.000011 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H -0.000001 0.000002 0.000000 0.000000 6 C 0.002988 -0.002079 -0.000073 0.000022 7 H 0.000064 0.001798 0.000001 0.000001 8 H 0.000156 0.000480 -0.000003 0.000007 9 C -0.085221 -0.032732 0.002660 -0.001515 10 H -0.000123 0.001708 0.000062 0.001594 11 H -0.001315 0.001077 -0.000060 0.000265 12 C 0.540279 0.398170 -0.051098 -0.054058 13 C 5.213507 -0.038747 0.393695 0.400240 14 H -0.038747 0.446715 -0.001298 0.001977 15 H 0.393695 -0.001298 0.465166 -0.018942 16 H 0.400240 0.001977 -0.018942 0.462601 Mulliken charges: 1 1 C -0.425453 2 C -0.223050 3 H 0.209889 4 H 0.207809 5 H 0.222919 6 C -0.453186 7 H 0.228921 8 H 0.232151 9 C -0.453186 10 H 0.232151 11 H 0.228921 12 C -0.223050 13 C -0.425453 14 H 0.222919 15 H 0.209889 16 H 0.207809 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007755 2 C -0.000132 6 C 0.007886 9 C 0.007886 12 C -0.000132 13 C -0.007755 Electronic spatial extent (au): = 941.9853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1391 Tot= 0.1391 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.4490 YY= -39.2659 ZZ= -40.8261 XY= 1.0807 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7313 YY= -0.0855 ZZ= -1.6458 XY= 1.0807 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4851 XYY= 0.0000 XXY= 0.0000 XXZ= -1.2714 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.8974 XYZ= 6.8248 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -125.5765 YYYY= -1043.8211 ZZZZ= -82.5186 XXXY= 70.3527 XXXZ= 0.0000 YYYX= 89.7137 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -202.4481 XXZZ= -31.1752 YYZZ= -215.4219 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 23.6217 N-N= 2.110228531756D+02 E-N=-9.601092213091D+02 KE= 2.311245367594D+02 Symmetry A KE= 1.168878141889D+02 Symmetry B KE= 1.142367225705D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.047648602 0.007206922 0.025324402 2 6 -0.048601526 -0.022240066 -0.029354432 3 1 -0.005228610 -0.000795601 -0.002434002 4 1 -0.004475196 0.000800518 -0.002612535 5 1 0.003894369 0.000112954 0.003206033 6 6 0.003000112 0.036938786 0.003468050 7 1 -0.002189685 -0.006877150 0.008645922 8 1 -0.003456426 -0.005789899 -0.006216305 9 6 -0.003056632 -0.037012900 0.002490822 10 1 0.003572334 0.005941887 -0.006003722 11 1 0.002023694 0.006659491 0.008854249 12 6 0.049144259 0.022951739 -0.027865230 13 6 -0.048118621 -0.007823247 0.024229104 14 1 -0.003954446 -0.000191731 0.003127797 15 1 0.005273644 0.000854653 -0.002313863 16 1 0.004524128 -0.000736355 -0.002546290 ------------------------------------------------------------------- Cartesian Forces: Max 0.049144259 RMS 0.018669682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042847553 RMS 0.009129281 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=-1.52240978D-02 EMin= 2.36824112D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04859778 RMS(Int)= 0.00198803 Iteration 2 RMS(Cart)= 0.00257175 RMS(Int)= 0.00009905 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00009900 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009900 ClnCor: largest displacement from symmetrization is 1.07D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R2 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R3 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 R4 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R5 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R6 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R7 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R8 2.91018 0.00700 0.00000 0.02331 0.02331 2.93349 R9 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R10 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R11 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R12 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R13 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R14 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R15 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 A1 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A2 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A3 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 A4 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A5 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A6 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A7 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A8 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A9 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A10 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A11 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90136 A12 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A13 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A14 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90136 A15 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A16 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A17 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A18 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A19 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A20 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A21 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A22 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A23 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A24 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 D1 0.00000 -0.00027 0.00000 -0.00583 -0.00580 -0.00580 D2 3.14159 -0.00038 0.00000 -0.00979 -0.00982 3.13177 D3 3.14159 -0.00043 0.00000 -0.00948 -0.00945 3.13214 D4 0.00000 -0.00054 0.00000 -0.01345 -0.01347 -0.01348 D5 -1.57080 0.00090 0.00000 -0.02532 -0.02536 -1.59616 D6 0.52360 -0.00247 0.00000 -0.06065 -0.06055 0.46305 D7 2.61799 -0.00065 0.00000 -0.04340 -0.04351 2.57448 D8 1.57080 0.00079 0.00000 -0.02928 -0.02929 1.54151 D9 -2.61799 -0.00257 0.00000 -0.06461 -0.06448 -2.68247 D10 -0.52360 -0.00076 0.00000 -0.04737 -0.04744 -0.57104 D11 -1.04720 0.00136 0.00000 0.01852 0.01852 -1.02867 D12 1.04720 -0.00108 0.00000 -0.01203 -0.01207 1.03513 D13 -3.14159 0.00047 0.00000 0.00706 0.00700 -3.13459 D14 -3.14159 -0.00018 0.00000 -0.00057 -0.00055 3.14105 D15 -1.04720 -0.00262 0.00000 -0.03112 -0.03114 -1.07833 D16 1.04720 -0.00108 0.00000 -0.01203 -0.01207 1.03513 D17 1.04720 0.00226 0.00000 0.02998 0.03004 1.07724 D18 -3.14159 -0.00018 0.00000 -0.00057 -0.00055 3.14105 D19 -1.04720 0.00136 0.00000 0.01852 0.01852 -1.02867 D20 2.61799 -0.00065 0.00000 -0.04340 -0.04351 2.57448 D21 -0.52360 -0.00076 0.00000 -0.04737 -0.04744 -0.57104 D22 0.52360 -0.00247 0.00000 -0.06065 -0.06055 0.46305 D23 -2.61799 -0.00257 0.00000 -0.06461 -0.06448 -2.68247 D24 -1.57080 0.00090 0.00000 -0.02532 -0.02536 -1.59616 D25 1.57080 0.00079 0.00000 -0.02928 -0.02929 1.54151 D26 3.14159 -0.00038 0.00000 -0.00979 -0.00982 3.13177 D27 0.00000 -0.00054 0.00000 -0.01345 -0.01347 -0.01348 D28 0.00000 -0.00027 0.00000 -0.00583 -0.00580 -0.00580 D29 3.14159 -0.00043 0.00000 -0.00948 -0.00945 3.13214 Item Value Threshold Converged? Maximum Force 0.042848 0.000450 NO RMS Force 0.009129 0.000300 NO Maximum Displacement 0.134318 0.001800 NO RMS Displacement 0.048375 0.001200 NO Predicted change in Energy=-8.187804D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.234384 0.897668 -0.384134 2 6 0 -3.066449 0.820205 0.213645 3 1 0 -4.820449 1.795720 -0.349232 4 1 0 -4.631942 0.062349 -0.927493 5 1 0 -2.687754 1.674134 0.743566 6 6 0 -2.192996 -0.429026 0.211321 7 1 0 -2.432734 -1.030115 1.082616 8 1 0 -2.419015 -1.006186 -0.675712 9 6 0 -0.676647 -0.097233 0.229831 10 1 0 -0.433982 0.501754 -0.638128 11 1 0 -0.453619 0.481945 1.120195 12 6 0 0.196898 -1.346342 0.217652 13 6 0 1.375979 -1.409190 -0.359611 14 1 0 -0.191577 -2.213096 0.718895 15 1 0 1.961488 -2.307970 -0.335945 16 1 0 1.783574 -0.560710 -0.874391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314311 0.000000 3 H 1.072934 2.084460 0.000000 4 H 1.072870 2.080220 1.836980 0.000000 5 H 2.065592 1.073974 2.399454 3.028227 0.000000 6 C 2.506381 1.524304 3.488154 2.736203 2.225163 7 H 3.018881 2.140184 3.966952 3.173410 2.737326 8 H 2.646741 2.132095 3.704611 2.470264 3.044779 9 C 3.744899 2.559903 4.592349 4.124224 2.728775 10 H 3.829401 2.785105 4.582455 4.230801 2.891892 11 H 4.090233 2.786239 4.791077 4.671988 2.560180 12 C 5.003397 3.917062 5.947073 5.158824 4.209641 13 C 6.066165 5.003397 6.976193 6.211524 5.218985 14 H 5.218985 4.209641 6.215943 5.254054 4.619747 15 H 6.976193 5.947073 7.926860 7.031477 6.215943 16 H 6.211524 5.158824 7.031477 6.445919 5.254054 6 7 8 9 10 6 C 0.000000 7 H 1.085328 0.000000 8 H 1.082139 1.758544 0.000000 9 C 1.552335 2.163643 2.163804 0.000000 10 H 2.163804 3.050015 2.493121 1.082139 0.000000 11 H 2.163643 2.490910 3.050015 1.085328 1.758544 12 C 2.559903 2.786239 2.785105 1.524304 2.132095 13 C 3.744899 4.090233 3.829401 2.506381 2.646741 14 H 2.728775 2.560180 2.891892 2.225163 3.044779 15 H 4.592349 4.791077 4.582455 3.488154 3.704611 16 H 4.124224 4.671988 4.230801 2.736203 2.470264 11 12 13 14 15 11 H 0.000000 12 C 2.140184 0.000000 13 C 3.018881 1.314311 0.000000 14 H 2.737326 1.073974 2.065592 0.000000 15 H 3.966952 2.084460 1.072934 2.399454 0.000000 16 H 3.173410 2.080220 1.072870 3.028227 1.836980 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071539 3.032239 -0.385759 2 6 0 0.426631 1.911499 0.201834 3 1 0 0.700426 3.901049 -0.356471 4 1 0 -0.858818 3.106429 -0.914893 5 1 0 1.367400 1.861648 0.717479 6 6 0 -0.426631 0.648399 0.206762 7 1 0 -1.060560 0.652971 1.087699 8 1 0 -1.059697 0.656471 -0.670841 9 6 0 0.426631 -0.648399 0.206762 10 1 0 1.059697 -0.656471 -0.670841 11 1 0 1.060560 -0.652971 1.087699 12 6 0 -0.426631 -1.911499 0.201834 13 6 0 -0.071539 -3.032239 -0.385759 14 1 0 -1.367400 -1.861648 0.717479 15 1 0 -0.700426 -3.901049 -0.356471 16 1 0 0.858818 -3.106429 -0.914893 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6799321 1.2947869 1.2732418 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.3483121261 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.40D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994996 0.000000 0.000000 0.099915 Ang= 11.47 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.688587660 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001436672 0.000928330 -0.000198049 2 6 0.004711794 -0.004546788 -0.000254312 3 1 -0.001696902 -0.001045359 -0.000894889 4 1 -0.002833596 0.000648612 -0.001500977 5 1 0.001521708 0.000266527 0.002567209 6 6 0.001327794 0.006964264 -0.000654564 7 1 0.000432612 -0.001163871 0.000543282 8 1 -0.000243669 -0.003147809 0.000422833 9 6 -0.001313498 -0.006945519 -0.000852620 10 1 0.000234863 0.003136263 0.000505530 11 1 -0.000443113 0.001150102 0.000563756 12 6 -0.004707195 0.004552818 -0.000230475 13 6 -0.001432438 -0.000922778 -0.000248286 14 1 -0.001570060 -0.000329930 0.002530465 15 1 0.001713322 0.001066891 -0.000836271 16 1 0.002861706 -0.000611752 -0.001462633 ------------------------------------------------------------------- Cartesian Forces: Max 0.006964264 RMS 0.002354370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004871716 RMS 0.001852889 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.16D-03 DEPred=-8.19D-03 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 5.0454D-01 8.2455D-01 Trust test= 9.97D-01 RLast= 2.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01244 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03994 Eigenvalues --- 0.03998 0.05282 0.05323 0.09180 0.09215 Eigenvalues --- 0.12742 0.12751 0.14664 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.20939 0.22000 Eigenvalues --- 0.22014 0.23578 0.27772 0.28519 0.29053 Eigenvalues --- 0.36626 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37416 Eigenvalues --- 0.53930 0.60771 RFO step: Lambda=-2.57020133D-03 EMin= 2.34630988D-03 Quartic linear search produced a step of 0.05576. Iteration 1 RMS(Cart)= 0.12253951 RMS(Int)= 0.00755740 Iteration 2 RMS(Cart)= 0.00997614 RMS(Int)= 0.00004733 Iteration 3 RMS(Cart)= 0.00004252 RMS(Int)= 0.00003335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003335 ClnCor: largest displacement from symmetrization is 5.83D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R2 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 R3 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 R4 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R5 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R6 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R7 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R8 2.93349 -0.00431 0.00130 -0.01501 -0.01371 2.91978 R9 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R10 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R11 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R12 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R13 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R14 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 R15 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 A1 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A2 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A3 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 A4 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A5 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A6 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A7 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A8 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 A9 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702 A10 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832 A11 1.90136 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A12 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A13 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A14 1.90136 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A15 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702 A16 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832 A17 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 A18 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A19 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A20 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A21 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A22 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A23 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A24 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 D1 -0.00580 -0.00019 -0.00032 -0.00302 -0.00328 -0.00907 D2 3.13177 -0.00043 -0.00055 -0.01881 -0.01943 3.11235 D3 3.13214 -0.00005 -0.00053 0.00230 0.00184 3.13398 D4 -0.01348 -0.00028 -0.00075 -0.01349 -0.01431 -0.02778 D5 -1.59616 -0.00095 -0.00141 -0.15221 -0.15368 -1.74984 D6 0.46305 -0.00058 -0.00338 -0.15420 -0.15760 0.30544 D7 2.57448 -0.00054 -0.00243 -0.14343 -0.14591 2.42857 D8 1.54151 -0.00117 -0.00163 -0.16758 -0.16918 1.37233 D9 -2.68247 -0.00080 -0.00360 -0.16956 -0.17310 -2.85557 D10 -0.57104 -0.00076 -0.00265 -0.15880 -0.16141 -0.73244 D11 -1.02867 0.00017 0.00103 -0.00574 -0.00470 -1.03338 D12 1.03513 -0.00070 -0.00067 -0.02214 -0.02281 1.01232 D13 -3.13459 -0.00093 0.00039 -0.02756 -0.02715 3.12144 D14 3.14105 0.00040 -0.00003 -0.00032 -0.00036 3.14069 D15 -1.07833 -0.00046 -0.00174 -0.01672 -0.01847 -1.09680 D16 1.03513 -0.00070 -0.00067 -0.02214 -0.02281 1.01232 D17 1.07724 0.00127 0.00168 0.01608 0.01775 1.09499 D18 3.14105 0.00040 -0.00003 -0.00032 -0.00036 3.14069 D19 -1.02867 0.00017 0.00103 -0.00574 -0.00470 -1.03338 D20 2.57448 -0.00054 -0.00243 -0.14343 -0.14591 2.42857 D21 -0.57104 -0.00076 -0.00265 -0.15880 -0.16141 -0.73244 D22 0.46305 -0.00058 -0.00338 -0.15420 -0.15760 0.30544 D23 -2.68247 -0.00080 -0.00360 -0.16956 -0.17310 -2.85557 D24 -1.59616 -0.00095 -0.00141 -0.15221 -0.15368 -1.74984 D25 1.54151 -0.00117 -0.00163 -0.16758 -0.16918 1.37233 D26 3.13177 -0.00043 -0.00055 -0.01881 -0.01943 3.11235 D27 -0.01348 -0.00028 -0.00075 -0.01349 -0.01431 -0.02778 D28 -0.00580 -0.00019 -0.00032 -0.00302 -0.00328 -0.00907 D29 3.13214 -0.00005 -0.00053 0.00230 0.00184 3.13398 Item Value Threshold Converged? Maximum Force 0.004872 0.000450 NO RMS Force 0.001853 0.000300 NO Maximum Displacement 0.404758 0.001800 NO RMS Displacement 0.122972 0.001200 NO Predicted change in Energy=-1.761880D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.173019 0.914342 -0.452893 2 6 0 -3.076149 0.773831 0.258614 3 1 0 -4.784225 1.793555 -0.380900 4 1 0 -4.508002 0.155857 -1.137108 5 1 0 -2.770261 1.560216 0.928319 6 6 0 -2.184825 -0.449481 0.237724 7 1 0 -2.403252 -1.065895 1.107272 8 1 0 -2.395429 -1.042322 -0.646443 9 6 0 -0.685323 -0.077440 0.256574 10 1 0 -0.458127 0.537157 -0.608422 11 1 0 -0.483572 0.517108 1.145169 12 6 0 0.205733 -1.301102 0.263935 13 6 0 1.315933 -1.424134 -0.429915 14 1 0 -0.112615 -2.103828 0.907956 15 1 0 1.925871 -2.305010 -0.368230 16 1 0 1.663654 -0.648947 -1.088580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314955 0.000000 3 H 1.073207 2.089579 0.000000 4 H 1.075018 2.092878 1.824885 0.000000 5 H 2.071866 1.077254 2.413411 3.042690 0.000000 6 C 2.507962 1.513732 3.488665 2.766541 2.204210 7 H 3.080183 2.134854 4.007511 3.310574 2.657665 8 H 2.650626 2.140307 3.717399 2.477771 3.064895 9 C 3.694726 2.537856 4.550604 4.075495 2.734982 10 H 3.737228 2.767996 4.510590 4.101998 2.958748 11 H 4.040249 2.751971 4.738546 4.640618 2.522707 12 C 4.959385 3.882798 5.906979 5.128836 4.181518 13 C 5.966371 4.959385 6.896945 6.075748 5.239096 14 H 5.239096 4.181518 6.218897 5.348634 4.526446 15 H 6.896945 5.906979 7.862811 6.931217 6.218897 16 H 6.075748 5.128836 6.931217 6.224099 5.348634 6 7 8 9 10 6 C 0.000000 7 H 1.088022 0.000000 8 H 1.085157 1.753891 0.000000 9 C 1.545082 2.156852 2.161227 0.000000 10 H 2.161227 3.049081 2.499868 1.085157 0.000000 11 H 2.156852 2.488474 3.049081 1.088022 1.753891 12 C 2.537856 2.751971 2.767996 1.513732 2.140307 13 C 3.694726 4.040249 3.737228 2.507962 2.650626 14 H 2.734982 2.522707 2.958748 2.204210 3.064895 15 H 4.550604 4.738546 4.510590 3.488665 3.717399 16 H 4.075495 4.640618 4.101998 2.766541 2.477771 11 12 13 14 15 11 H 0.000000 12 C 2.134854 0.000000 13 C 3.080183 1.314955 0.000000 14 H 2.657665 1.077254 2.071866 0.000000 15 H 4.007511 2.089579 1.073207 2.413411 0.000000 16 H 3.310574 2.092878 1.075018 3.042690 1.824885 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.835664 2.863750 -0.455878 2 6 0 0.835664 1.752340 0.246886 3 1 0 1.637180 3.574296 -0.389031 4 1 0 0.033691 3.111867 -1.127401 5 1 0 1.661696 1.536537 0.903829 6 6 0 -0.273628 0.722459 0.232759 7 1 0 -0.899805 0.859347 1.111938 8 1 0 -0.899100 0.868305 -0.641930 9 6 0 0.273628 -0.722459 0.232759 10 1 0 0.899100 -0.868305 -0.641930 11 1 0 0.899805 -0.859347 1.111938 12 6 0 -0.835664 -1.752340 0.246886 13 6 0 -0.835664 -2.863750 -0.455878 14 1 0 -1.661696 -1.536537 0.903829 15 1 0 -1.637180 -3.574296 -0.389031 16 1 0 -0.033691 -3.111867 -1.127401 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4937510 1.3154422 1.3105110 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.0453772817 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.27D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992306 0.000000 0.000000 0.123811 Ang= 14.22 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.690652115 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000667701 0.000550951 -0.001603176 2 6 0.001546213 -0.001629498 0.001689777 3 1 0.000079759 0.000248278 -0.000347665 4 1 0.000047839 0.000152040 0.000294063 5 1 -0.000625288 -0.000446054 0.000643903 6 6 -0.001217481 0.000359684 -0.001753072 7 1 0.000312736 0.000405680 0.000034551 8 1 -0.000363613 -0.000327017 0.001024670 9 6 0.001250595 -0.000316263 -0.001738070 10 1 0.000344037 0.000301347 0.001039197 11 1 -0.000313239 -0.000406340 0.000018514 12 6 -0.001578367 0.001587335 0.001700150 13 6 0.000698116 -0.000511069 -0.001603430 14 1 0.000612858 0.000429756 0.000666540 15 1 -0.000073093 -0.000239536 -0.000355182 16 1 -0.000053372 -0.000159294 0.000289231 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753072 RMS 0.000884209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001448637 RMS 0.000506106 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.06D-03 DEPred=-1.76D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.64D-01 DXNew= 8.4853D-01 1.6934D+00 Trust test= 1.17D+00 RLast= 5.64D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00128 0.00237 0.00237 0.01260 0.01318 Eigenvalues --- 0.02681 0.02681 0.02682 0.02768 0.04006 Eigenvalues --- 0.04022 0.05334 0.05344 0.09108 0.09244 Eigenvalues --- 0.12676 0.12710 0.15839 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16383 0.20993 0.21969 Eigenvalues --- 0.22000 0.23516 0.27416 0.28519 0.30569 Eigenvalues --- 0.37133 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37316 0.37824 Eigenvalues --- 0.53930 0.59953 RFO step: Lambda=-1.35698305D-03 EMin= 1.28323380D-03 Quartic linear search produced a step of 0.82904. Iteration 1 RMS(Cart)= 0.15709826 RMS(Int)= 0.03593921 Iteration 2 RMS(Cart)= 0.06572706 RMS(Int)= 0.00202379 Iteration 3 RMS(Cart)= 0.00318544 RMS(Int)= 0.00004478 Iteration 4 RMS(Cart)= 0.00000605 RMS(Int)= 0.00004469 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004469 ClnCor: largest displacement from symmetrization is 9.61D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R2 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 R3 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 R4 2.03571 -0.00010 0.00514 -0.00277 0.00237 2.03809 R5 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R6 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R7 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R8 2.91978 0.00103 -0.01136 0.01167 0.00031 2.92009 R9 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R10 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R11 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R12 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R13 2.03571 -0.00010 0.00514 -0.00277 0.00237 2.03809 R14 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 R15 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 A1 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A2 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 A3 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 A4 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A5 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A6 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A7 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A8 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 A9 1.95702 -0.00047 -0.00704 0.00200 -0.00506 1.95197 A10 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863 A11 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A12 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A13 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A14 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A15 1.95702 -0.00047 -0.00704 0.00200 -0.00506 1.95197 A16 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863 A17 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 A18 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A19 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A20 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A21 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A22 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A23 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 A24 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 D1 -0.00907 0.00019 -0.00272 0.00253 -0.00018 -0.00925 D2 3.11235 0.00051 -0.01610 0.04587 0.02976 -3.14108 D3 3.13398 -0.00005 0.00153 -0.01303 -0.01150 3.12248 D4 -0.02778 0.00027 -0.01186 0.03031 0.01844 -0.00935 D5 -1.74984 -0.00080 -0.12741 -0.16293 -0.29035 -2.04018 D6 0.30544 -0.00091 -0.13066 -0.16492 -0.29559 0.00986 D7 2.42857 -0.00088 -0.12096 -0.16630 -0.28726 2.14131 D8 1.37233 -0.00050 -0.14025 -0.12131 -0.26156 1.11077 D9 -2.85557 -0.00060 -0.14351 -0.12330 -0.26680 -3.12238 D10 -0.73244 -0.00058 -0.13381 -0.12467 -0.25848 -0.99092 D11 -1.03338 -0.00008 -0.00390 -0.00987 -0.01376 -1.04714 D12 1.01232 -0.00011 -0.01891 -0.00469 -0.02360 0.98872 D13 3.12144 -0.00026 -0.02251 -0.00570 -0.02820 3.09325 D14 3.14069 0.00007 -0.00030 -0.00886 -0.00916 3.13152 D15 -1.09680 0.00003 -0.01531 -0.00368 -0.01900 -1.11581 D16 1.01232 -0.00011 -0.01891 -0.00469 -0.02360 0.98872 D17 1.09499 0.00011 0.01471 -0.01403 0.00068 1.09567 D18 3.14069 0.00007 -0.00030 -0.00886 -0.00916 3.13152 D19 -1.03338 -0.00008 -0.00390 -0.00987 -0.01376 -1.04714 D20 2.42857 -0.00088 -0.12096 -0.16630 -0.28726 2.14131 D21 -0.73244 -0.00058 -0.13381 -0.12467 -0.25848 -0.99092 D22 0.30544 -0.00091 -0.13066 -0.16492 -0.29559 0.00986 D23 -2.85557 -0.00060 -0.14351 -0.12330 -0.26680 -3.12238 D24 -1.74984 -0.00080 -0.12741 -0.16293 -0.29035 -2.04018 D25 1.37233 -0.00050 -0.14025 -0.12131 -0.26156 1.11077 D26 3.11235 0.00051 -0.01610 0.04587 0.02976 -3.14108 D27 -0.02778 0.00027 -0.01186 0.03031 0.01844 -0.00935 D28 -0.00907 0.00019 -0.00272 0.00253 -0.00018 -0.00925 D29 3.13398 -0.00005 0.00153 -0.01303 -0.01150 3.12248 Item Value Threshold Converged? Maximum Force 0.001449 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.581772 0.001800 NO RMS Displacement 0.217014 0.001200 NO Predicted change in Energy=-1.876775D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.045145 0.945415 -0.561602 2 6 0 -3.118200 0.683314 0.335634 3 1 0 -4.690633 1.799604 -0.480924 4 1 0 -4.200142 0.325246 -1.426287 5 1 0 -2.987806 1.344122 1.177960 6 6 0 -2.174632 -0.489422 0.296210 7 1 0 -2.359634 -1.124619 1.161146 8 1 0 -2.355353 -1.093658 -0.587212 9 6 0 -0.696632 -0.038962 0.315832 10 1 0 -0.499332 0.587013 -0.548704 11 1 0 -0.528218 0.574484 1.199650 12 6 0 0.246294 -1.212540 0.343966 13 6 0 1.190152 -1.452465 -0.541769 14 1 0 0.100104 -1.894060 1.166974 15 1 0 1.834195 -2.308548 -0.470131 16 1 0 1.361373 -0.811020 -1.387668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316418 0.000000 3 H 1.073686 2.094138 0.000000 4 H 1.075320 2.098375 1.818797 0.000000 5 H 2.074370 1.078510 2.420534 3.047945 0.000000 6 C 2.508669 1.505718 3.489103 2.780895 2.191032 7 H 3.177082 2.127326 4.084242 3.490615 2.547462 8 H 2.648372 2.142711 3.719650 2.473982 3.075484 9 C 3.598809 2.527066 4.468466 3.929658 2.811701 10 H 3.563903 2.765826 4.363711 3.812436 3.122031 11 H 3.950744 2.732467 4.653058 4.521138 2.577282 12 C 4.888075 3.861885 5.841807 5.026866 4.206123 13 C 5.758347 4.888075 6.720363 5.744380 5.313538 14 H 5.313538 4.206123 6.269760 5.490214 4.474498 15 H 6.720363 5.841807 7.710409 6.653144 6.269760 16 H 5.744380 5.026866 6.653144 5.676535 5.490214 6 7 8 9 10 6 C 0.000000 7 H 1.088951 0.000000 8 H 1.085447 1.748637 0.000000 9 C 1.545245 2.158420 2.163151 0.000000 10 H 2.163151 3.051883 2.504186 1.085447 0.000000 11 H 2.158420 2.498502 3.051883 1.088951 1.748637 12 C 2.527066 2.732467 2.765826 1.505718 2.142711 13 C 3.598809 3.950744 3.563903 2.508669 2.648372 14 H 2.811701 2.577282 3.122031 2.191032 3.075484 15 H 4.468466 4.653058 4.363711 3.489103 3.719650 16 H 3.929658 4.521138 3.812436 2.780895 2.473982 11 12 13 14 15 11 H 0.000000 12 C 2.127326 0.000000 13 C 3.177082 1.316418 0.000000 14 H 2.547462 1.078510 2.074370 0.000000 15 H 4.084242 2.094138 1.073686 2.420534 0.000000 16 H 3.490615 2.098375 1.075320 3.047945 1.818797 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.479584 2.838950 -0.572069 2 6 0 0.479584 1.870438 0.319525 3 1 0 1.138459 3.683275 -0.495902 4 1 0 -0.172010 2.833050 -1.427466 5 1 0 1.163728 1.910764 1.152294 6 6 0 -0.409109 0.655420 0.285742 7 1 0 -1.057964 0.664335 1.160226 8 1 0 -1.052251 0.678605 -0.588344 9 6 0 0.409109 -0.655420 0.285742 10 1 0 1.052251 -0.678605 -0.588344 11 1 0 1.057964 -0.664335 1.160226 12 6 0 -0.479584 -1.870438 0.319525 13 6 0 -0.479584 -2.838950 -0.572069 14 1 0 -1.163728 -1.910764 1.152294 15 1 0 -1.138459 -3.683275 -0.495902 16 1 0 0.172010 -2.833050 -1.427466 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3129452 1.3832624 1.3538270 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9139744769 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.33D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997447 0.000000 0.000000 -0.071411 Ang= -8.19 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.692267179 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000196574 0.000594741 -0.001577838 2 6 -0.000683821 0.002361603 0.000584221 3 1 0.000556745 0.000200257 0.000873353 4 1 0.000638666 -0.000958487 0.001186927 5 1 -0.001245364 -0.000515236 -0.000451566 6 6 -0.002312548 -0.004556747 -0.000699299 7 1 0.000753348 0.000713752 -0.000223298 8 1 0.000154031 0.001223318 0.000277425 9 6 0.002324320 0.004572183 -0.000541776 10 1 -0.000158977 -0.001229803 0.000243945 11 1 -0.000748810 -0.000707800 -0.000255227 12 6 0.000673175 -0.002375563 0.000538174 13 6 -0.000166474 -0.000555272 -0.001595585 14 1 0.001253583 0.000526013 -0.000414912 15 1 -0.000573162 -0.000221783 0.000857386 16 1 -0.000661288 0.000928824 0.001198070 ------------------------------------------------------------------- Cartesian Forces: Max 0.004572183 RMS 0.001361087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002131313 RMS 0.000775747 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= -1.62D-03 DEPred=-1.88D-03 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 9.64D-01 DXNew= 1.4270D+00 2.8910D+00 Trust test= 8.61D-01 RLast= 9.64D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00171 0.00237 0.00238 0.01265 0.01350 Eigenvalues --- 0.02681 0.02682 0.02718 0.02773 0.04007 Eigenvalues --- 0.04075 0.05333 0.05420 0.09075 0.09264 Eigenvalues --- 0.12693 0.12705 0.15972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16792 0.21424 0.21940 Eigenvalues --- 0.22000 0.23514 0.27629 0.28519 0.30659 Eigenvalues --- 0.37163 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37275 0.37767 Eigenvalues --- 0.53930 0.60697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.04502006D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28166 -0.28166 Iteration 1 RMS(Cart)= 0.10733582 RMS(Int)= 0.00574831 Iteration 2 RMS(Cart)= 0.00786829 RMS(Int)= 0.00004385 Iteration 3 RMS(Cart)= 0.00002587 RMS(Int)= 0.00004015 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004015 ClnCor: largest displacement from symmetrization is 3.77D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R2 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 R3 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 R4 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R5 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R6 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R7 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R8 2.92009 0.00213 0.00009 0.00643 0.00651 2.92660 R9 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R10 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R11 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R12 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R13 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R14 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 R15 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 A1 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A2 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A3 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609 A4 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A5 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18214 A6 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A7 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91127 A8 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 A9 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501 A10 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511 A11 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A12 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A13 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A14 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A15 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501 A16 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511 A17 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 A18 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91127 A19 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18214 A20 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A21 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A22 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A23 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A24 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609 D1 -0.00925 0.00007 -0.00005 0.00521 0.00513 -0.00412 D2 -3.14108 -0.00002 0.00838 -0.01438 -0.00597 3.13614 D3 3.12248 0.00066 -0.00324 0.03698 0.03371 -3.12699 D4 -0.00935 0.00057 0.00519 0.01740 0.02261 0.01327 D5 -2.04018 -0.00046 -0.08178 -0.05811 -0.13988 -2.18006 D6 0.00986 0.00018 -0.08325 -0.04489 -0.12813 -0.11827 D7 2.14131 -0.00030 -0.08091 -0.05859 -0.13948 2.00184 D8 1.11077 -0.00054 -0.07367 -0.07683 -0.15053 0.96024 D9 -3.12238 0.00010 -0.07515 -0.06361 -0.13877 3.02204 D10 -0.99092 -0.00038 -0.07280 -0.07731 -0.15012 -1.14104 D11 -1.04714 -0.00009 -0.00388 -0.02047 -0.02434 -1.07148 D12 0.98872 0.00023 -0.00665 -0.01288 -0.01954 0.96918 D13 3.09325 0.00043 -0.00794 -0.00732 -0.01528 3.07797 D14 3.13152 -0.00028 -0.00258 -0.02604 -0.02861 3.10291 D15 -1.11581 0.00003 -0.00535 -0.01844 -0.02380 -1.13961 D16 0.98872 0.00023 -0.00665 -0.01288 -0.01954 0.96918 D17 1.09567 -0.00060 0.00019 -0.03363 -0.03341 1.06225 D18 3.13152 -0.00028 -0.00258 -0.02604 -0.02861 3.10291 D19 -1.04714 -0.00009 -0.00388 -0.02047 -0.02434 -1.07148 D20 2.14131 -0.00030 -0.08091 -0.05859 -0.13948 2.00184 D21 -0.99092 -0.00038 -0.07280 -0.07731 -0.15012 -1.14104 D22 0.00986 0.00018 -0.08325 -0.04489 -0.12813 -0.11827 D23 -3.12238 0.00010 -0.07515 -0.06361 -0.13877 3.02204 D24 -2.04018 -0.00046 -0.08178 -0.05811 -0.13988 -2.18006 D25 1.11077 -0.00054 -0.07367 -0.07683 -0.15053 0.96024 D26 -3.14108 -0.00002 0.00838 -0.01438 -0.00597 3.13614 D27 -0.00935 0.00057 0.00519 0.01740 0.02261 0.01327 D28 -0.00925 0.00007 -0.00005 0.00521 0.00513 -0.00412 D29 3.12248 0.00066 -0.00324 0.03698 0.03371 -3.12699 Item Value Threshold Converged? Maximum Force 0.002131 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.329044 0.001800 NO RMS Displacement 0.106913 0.001200 NO Predicted change in Energy=-3.230854D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.970330 0.971796 -0.601224 2 6 0 -3.139289 0.641799 0.363852 3 1 0 -4.644615 1.802170 -0.510232 4 1 0 -4.026020 0.416190 -1.519619 5 1 0 -3.124485 1.217567 1.274731 6 6 0 -2.169725 -0.511137 0.314081 7 1 0 -2.332708 -1.160192 1.171926 8 1 0 -2.332492 -1.105055 -0.578224 9 6 0 -0.701882 -0.017698 0.334141 10 1 0 -0.522362 0.598189 -0.539871 11 1 0 -0.555352 0.609784 1.210798 12 6 0 0.266835 -1.171743 0.373603 13 6 0 1.116107 -1.477834 -0.583446 14 1 0 0.234894 -1.769983 1.269437 15 1 0 1.788741 -2.310373 -0.500361 16 1 0 1.189074 -0.899574 -1.486518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315636 0.000000 3 H 1.073527 2.092006 0.000000 4 H 1.074824 2.093956 1.822762 0.000000 5 H 2.072454 1.077696 2.416330 3.043577 0.000000 6 C 2.505803 1.507246 3.486539 2.769155 2.196094 7 H 3.220440 2.133243 4.117057 3.549183 2.508230 8 H 2.645061 2.142411 3.715170 2.463421 3.074942 9 C 3.540728 2.525227 4.423802 3.830741 2.877428 10 H 3.468693 2.768921 4.294580 3.642615 3.232252 11 H 3.882853 2.719388 4.594105 4.420202 2.640820 12 C 4.847536 3.858848 5.809274 4.953223 4.245219 13 C 5.645604 4.847536 6.629457 5.559246 5.357297 14 H 5.357297 4.245219 6.303737 5.541982 4.495654 15 H 6.629457 5.809274 7.635520 6.502651 6.303737 16 H 5.559246 4.953223 6.502651 5.378618 5.541982 6 7 8 9 10 6 C 0.000000 7 H 1.087995 0.000000 8 H 1.084177 1.751018 0.000000 9 C 1.548692 2.160270 2.161861 0.000000 10 H 2.161861 3.049508 2.485775 1.084177 0.000000 11 H 2.160270 2.508649 3.049508 1.087995 1.751018 12 C 2.525227 2.719388 2.768921 1.507246 2.142411 13 C 3.540728 3.882853 3.468693 2.505803 2.645061 14 H 2.877428 2.640820 3.232252 2.196094 3.074942 15 H 4.423802 4.594105 4.294580 3.486539 3.715170 16 H 3.830741 4.420202 3.642615 2.769155 2.463421 11 12 13 14 15 11 H 0.000000 12 C 2.133243 0.000000 13 C 3.220440 1.315636 0.000000 14 H 2.508230 1.077696 2.072454 0.000000 15 H 4.117057 2.092006 1.073527 2.416330 0.000000 16 H 3.549183 2.093956 1.074824 3.043577 1.822762 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046347 2.822421 -0.614108 2 6 0 0.046347 1.928867 0.347072 3 1 0 0.394653 3.797307 -0.527059 4 1 0 -0.581947 2.625589 -1.524953 5 1 0 0.581510 2.171307 1.250539 6 6 0 -0.549825 0.545257 0.302450 7 1 0 -1.189760 0.397243 1.169807 8 1 0 -1.167289 0.426857 -0.580816 9 6 0 0.549825 -0.545257 0.302450 10 1 0 1.167289 -0.426857 -0.580816 11 1 0 1.189760 -0.397243 1.169807 12 6 0 -0.046347 -1.928867 0.347072 13 6 0 0.046347 -2.822421 -0.614108 14 1 0 -0.581510 -2.171307 1.250539 15 1 0 -0.394653 -3.797307 -0.527059 16 1 0 0.581947 -2.625589 -1.524953 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5002237 1.4220080 1.3773744 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3721838139 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.47D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994972 0.000000 0.000000 -0.100155 Ang= -11.50 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.692525853 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001289394 -0.000443979 -0.000554226 2 6 -0.001295606 -0.000109490 0.001774185 3 1 0.000628615 0.000433572 0.000011703 4 1 0.000633250 0.000000797 0.000105185 5 1 0.000345189 0.000371426 -0.000707281 6 6 -0.001030578 -0.001710495 -0.000235990 7 1 0.000060340 0.000567564 -0.000401713 8 1 0.000133870 0.000532653 -0.000013526 9 6 0.001034465 0.001715591 -0.000173791 10 1 -0.000133464 -0.000532121 -0.000029305 11 1 -0.000052577 -0.000557384 -0.000416775 12 6 0.001261699 0.000065029 0.001800612 13 6 0.001299569 0.000457320 -0.000518459 14 1 -0.000331625 -0.000353640 -0.000722718 15 1 -0.000628621 -0.000433580 -0.000011007 16 1 -0.000635131 -0.000003263 0.000093104 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800612 RMS 0.000752507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001833928 RMS 0.000448552 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.59D-04 DEPred=-3.23D-04 R= 8.01D-01 TightC=F SS= 1.41D+00 RLast= 4.99D-01 DXNew= 2.4000D+00 1.4984D+00 Trust test= 8.01D-01 RLast= 4.99D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00188 0.00237 0.00238 0.01261 0.01509 Eigenvalues --- 0.02673 0.02681 0.02682 0.03334 0.04068 Eigenvalues --- 0.04070 0.05324 0.05359 0.08987 0.09165 Eigenvalues --- 0.12639 0.12639 0.15447 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16084 0.20735 0.21946 Eigenvalues --- 0.22000 0.23423 0.27438 0.28519 0.30016 Eigenvalues --- 0.36862 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37255 0.37593 Eigenvalues --- 0.53930 0.60547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.23002293D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81106 0.22205 -0.03311 Iteration 1 RMS(Cart)= 0.01280162 RMS(Int)= 0.00012291 Iteration 2 RMS(Cart)= 0.00018280 RMS(Int)= 0.00003524 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003524 ClnCor: largest displacement from symmetrization is 9.94D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R2 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 R3 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 R4 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R5 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R6 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R7 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R8 2.92660 0.00183 -0.00122 0.00614 0.00492 2.93153 R9 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R10 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R11 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R12 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R13 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R14 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 R15 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 A1 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A2 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A3 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 A4 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A5 2.18214 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A6 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A7 1.91127 -0.00013 -0.00143 0.00303 0.00160 1.91287 A8 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 A9 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401 A10 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881 A11 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A12 1.90444 -0.00017 0.00095 -0.00314 -0.00219 1.90225 A13 1.90444 -0.00017 0.00095 -0.00314 -0.00219 1.90225 A14 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A15 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401 A16 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881 A17 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 A18 1.91127 -0.00013 -0.00143 0.00303 0.00160 1.91287 A19 2.18214 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A20 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A21 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A22 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A23 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A24 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 D1 -0.00412 0.00031 -0.00098 0.00127 0.00031 -0.00381 D2 3.13614 0.00088 0.00211 0.02736 0.02946 -3.11759 D3 -3.12699 -0.00063 -0.00675 -0.01434 -0.02108 3.13512 D4 0.01327 -0.00005 -0.00366 0.01175 0.00807 0.02134 D5 -2.18006 -0.00023 0.01682 -0.02732 -0.01051 -2.19057 D6 -0.11827 -0.00013 0.01442 -0.02048 -0.00607 -0.12434 D7 2.00184 -0.00026 0.01684 -0.02758 -0.01076 1.99108 D8 0.96024 0.00032 0.01978 -0.00223 0.01756 0.97780 D9 3.02204 0.00042 0.01738 0.00460 0.02200 3.04403 D10 -1.14104 0.00029 0.01980 -0.00250 0.01731 -1.12373 D11 -1.07148 -0.00004 0.00414 -0.00491 -0.00077 -1.07225 D12 0.96918 0.00011 0.00291 -0.00055 0.00236 0.97154 D13 3.07797 0.00012 0.00195 0.00168 0.00363 3.08160 D14 3.10291 -0.00004 0.00510 -0.00714 -0.00204 3.10088 D15 -1.13961 0.00010 0.00387 -0.00278 0.00109 -1.13852 D16 0.96918 0.00011 0.00291 -0.00055 0.00236 0.97154 D17 1.06225 -0.00019 0.00634 -0.01150 -0.00517 1.05709 D18 3.10291 -0.00004 0.00510 -0.00714 -0.00204 3.10088 D19 -1.07148 -0.00004 0.00414 -0.00491 -0.00077 -1.07225 D20 2.00184 -0.00026 0.01684 -0.02758 -0.01076 1.99108 D21 -1.14104 0.00029 0.01980 -0.00250 0.01731 -1.12373 D22 -0.11827 -0.00013 0.01442 -0.02048 -0.00607 -0.12434 D23 3.02204 0.00042 0.01738 0.00460 0.02200 3.04403 D24 -2.18006 -0.00023 0.01682 -0.02732 -0.01051 -2.19057 D25 0.96024 0.00032 0.01978 -0.00223 0.01756 0.97780 D26 3.13614 0.00088 0.00211 0.02736 0.02946 -3.11759 D27 0.01327 -0.00005 -0.00366 0.01175 0.00807 0.02134 D28 -0.00412 0.00031 -0.00098 0.00127 0.00031 -0.00381 D29 -3.12699 -0.00063 -0.00675 -0.01434 -0.02108 3.13512 Item Value Threshold Converged? Maximum Force 0.001834 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.037421 0.001800 NO RMS Displacement 0.012897 0.001200 NO Predicted change in Energy=-8.918221D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.966409 0.963969 -0.604884 2 6 0 -3.144723 0.636092 0.369531 3 1 0 -4.626516 1.806994 -0.529581 4 1 0 -4.011706 0.403739 -1.520892 5 1 0 -3.123827 1.225786 1.270699 6 6 0 -2.169916 -0.514967 0.322310 7 1 0 -2.329884 -1.163651 1.179728 8 1 0 -2.328348 -1.106839 -0.571531 9 6 0 -0.701848 -0.014073 0.342465 10 1 0 -0.526632 0.599807 -0.533215 11 1 0 -0.558324 0.613049 1.218630 12 6 0 0.272159 -1.166181 0.379524 13 6 0 1.112255 -1.469918 -0.586984 14 1 0 0.234314 -1.778099 1.265190 15 1 0 1.771014 -2.314710 -0.520163 16 1 0 1.174784 -0.887091 -1.487753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316114 0.000000 3 H 1.073360 2.091679 0.000000 4 H 1.074700 2.092689 1.824778 0.000000 5 H 2.072753 1.077163 2.415964 3.042544 0.000000 6 C 2.504861 1.509111 3.485987 2.762898 2.199911 7 H 3.223325 2.135289 4.125650 3.546631 2.519530 8 H 2.640569 2.142399 3.711301 2.452922 3.076968 9 C 3.537145 2.528060 4.413589 3.821234 2.874865 10 H 3.459742 2.769597 4.273916 3.627629 3.223565 11 H 3.881159 2.722308 4.586059 4.413008 2.638174 12 C 4.844797 3.863078 5.802005 4.942442 4.248343 13 C 5.631781 4.844797 6.608702 5.535138 5.353708 14 H 5.353708 4.248343 6.300933 5.527329 4.505604 15 H 6.608702 5.802005 7.610317 6.467710 6.300933 16 H 5.535138 4.942442 6.467710 5.344813 5.527329 6 7 8 9 10 6 C 0.000000 7 H 1.086989 0.000000 8 H 1.083681 1.752181 0.000000 9 C 1.551298 2.161721 2.162181 0.000000 10 H 2.162181 3.048881 2.481993 1.083681 0.000000 11 H 2.161721 2.509303 3.048881 1.086989 1.752181 12 C 2.528060 2.722308 2.769597 1.509111 2.142399 13 C 3.537145 3.881159 3.459742 2.504861 2.640569 14 H 2.874865 2.638174 3.223565 2.199911 3.076968 15 H 4.413589 4.586059 4.273916 3.485987 3.711301 16 H 3.821234 4.413008 3.627629 2.762898 2.452922 11 12 13 14 15 11 H 0.000000 12 C 2.135289 0.000000 13 C 3.223325 1.316114 0.000000 14 H 2.519530 1.077163 2.072753 0.000000 15 H 4.125650 2.091679 1.073360 2.415964 0.000000 16 H 3.546631 2.092689 1.074700 3.042544 1.824778 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044081 2.815545 -0.619986 2 6 0 0.044081 1.931036 0.350595 3 1 0 0.416939 3.782247 -0.548915 4 1 0 -0.579672 2.608781 -1.528485 5 1 0 0.594923 2.172828 1.244121 6 6 0 -0.551745 0.545168 0.308450 7 1 0 -1.190405 0.396342 1.175347 8 1 0 -1.165784 0.425464 -0.576419 9 6 0 0.551745 -0.545168 0.308450 10 1 0 1.165784 -0.425464 -0.576419 11 1 0 1.190405 -0.396342 1.175347 12 6 0 -0.044081 -1.931036 0.350595 13 6 0 0.044081 -2.815545 -0.619986 14 1 0 -0.594923 -2.172828 1.244121 15 1 0 -0.416939 -3.782247 -0.548915 16 1 0 0.579672 -2.608781 -1.528485 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3517442 1.4261407 1.3802678 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3581625120 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.53D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000559 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.692591465 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000176109 0.000130299 -0.000182319 2 6 0.000587557 0.000393190 -0.000310552 3 1 -0.000195634 -0.000126393 0.000095219 4 1 -0.000071783 -0.000088690 0.000152578 5 1 -0.000128374 -0.000215501 0.000018526 6 6 -0.000769199 -0.000593701 0.000295514 7 1 0.000005091 0.000006783 -0.000074725 8 1 -0.000058391 0.000096581 -0.000003497 9 6 0.000763316 0.000585987 0.000324722 10 1 0.000058470 -0.000096478 -0.000004789 11 1 -0.000003671 -0.000004921 -0.000074953 12 6 -0.000581469 -0.000385206 -0.000331322 13 6 -0.000172589 -0.000125683 -0.000188810 14 1 0.000127948 0.000214943 0.000026311 15 1 0.000193763 0.000123939 0.000102026 16 1 0.000068855 0.000084851 0.000156071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000769199 RMS 0.000280643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000558677 RMS 0.000130257 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.56D-05 DEPred=-8.92D-05 R= 7.36D-01 TightC=F SS= 1.41D+00 RLast= 7.59D-02 DXNew= 2.5200D+00 2.2773D-01 Trust test= 7.36D-01 RLast= 7.59D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.00237 0.00239 0.01260 0.01677 Eigenvalues --- 0.02676 0.02681 0.02681 0.03854 0.04084 Eigenvalues --- 0.04224 0.05199 0.05367 0.08968 0.09141 Eigenvalues --- 0.12530 0.12626 0.14603 0.15996 0.16000 Eigenvalues --- 0.16000 0.16017 0.16035 0.20308 0.21954 Eigenvalues --- 0.22001 0.23439 0.27717 0.28519 0.28936 Eigenvalues --- 0.36564 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37255 0.37556 Eigenvalues --- 0.53930 0.60468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.20981776D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80235 0.21943 -0.10375 0.08198 Iteration 1 RMS(Cart)= 0.01599669 RMS(Int)= 0.00012559 Iteration 2 RMS(Cart)= 0.00022321 RMS(Int)= 0.00001042 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001042 ClnCor: largest displacement from symmetrization is 5.07D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R2 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 R3 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 R4 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R5 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R6 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R7 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R8 2.93153 0.00056 -0.00086 0.00269 0.00184 2.93336 R9 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R10 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R11 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R12 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R13 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R14 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 R15 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 A1 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A2 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A3 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 A4 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A5 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A6 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A7 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A8 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 A9 1.94401 -0.00020 0.00046 -0.00047 -0.00001 1.94399 A10 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913 A11 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A12 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A13 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A14 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A15 1.94401 -0.00020 0.00046 -0.00047 -0.00001 1.94399 A16 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913 A17 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 A18 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A19 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A20 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A21 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A22 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A23 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A24 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 D1 -0.00381 -0.00010 0.00006 0.00032 0.00039 -0.00342 D2 -3.11759 -0.00033 -0.00839 -0.00071 -0.00911 -3.12669 D3 3.13512 0.00025 0.00584 -0.00013 0.00572 3.14083 D4 0.02134 0.00003 -0.00262 -0.00116 -0.00378 0.01756 D5 -2.19057 0.00013 0.02283 0.00050 0.02334 -2.16723 D6 -0.12434 0.00015 0.02264 0.00027 0.02291 -0.10143 D7 1.99108 0.00013 0.02264 -0.00022 0.02242 2.01350 D8 0.97780 -0.00009 0.01470 -0.00050 0.01420 0.99200 D9 3.04403 -0.00007 0.01450 -0.00074 0.01377 3.05780 D10 -1.12373 -0.00009 0.01450 -0.00123 0.01327 -1.11045 D11 -1.07225 0.00001 0.00075 0.00621 0.00696 -1.06529 D12 0.97154 0.00007 0.00104 0.00692 0.00796 0.97950 D13 3.08160 0.00012 0.00126 0.00734 0.00860 3.09020 D14 3.10088 -0.00004 0.00053 0.00580 0.00633 3.10720 D15 -1.13852 0.00003 0.00082 0.00650 0.00733 -1.13119 D16 0.97154 0.00007 0.00104 0.00692 0.00796 0.97950 D17 1.05709 -0.00010 0.00024 0.00509 0.00533 1.06241 D18 3.10088 -0.00004 0.00053 0.00580 0.00633 3.10720 D19 -1.07225 0.00001 0.00075 0.00621 0.00696 -1.06529 D20 1.99108 0.00013 0.02264 -0.00022 0.02242 2.01350 D21 -1.12373 -0.00009 0.01450 -0.00123 0.01327 -1.11045 D22 -0.12434 0.00015 0.02264 0.00027 0.02291 -0.10143 D23 3.04403 -0.00007 0.01450 -0.00074 0.01377 3.05780 D24 -2.19057 0.00013 0.02283 0.00050 0.02334 -2.16723 D25 0.97780 -0.00009 0.01470 -0.00050 0.01420 0.99200 D26 -3.11759 -0.00033 -0.00839 -0.00071 -0.00911 -3.12669 D27 0.02134 0.00003 -0.00262 -0.00116 -0.00378 0.01756 D28 -0.00381 -0.00010 0.00006 0.00032 0.00039 -0.00342 D29 3.13512 0.00025 0.00584 -0.00013 0.00572 3.14083 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.043190 0.001800 NO RMS Displacement 0.015991 0.001200 NO Predicted change in Energy=-1.101898D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.974842 0.960781 -0.603227 2 6 0 -3.139643 0.646586 0.364315 3 1 0 -4.635179 1.803860 -0.530176 4 1 0 -4.034562 0.385509 -1.508892 5 1 0 -3.107507 1.247411 1.257555 6 6 0 -2.171898 -0.510647 0.322991 7 1 0 -2.337436 -1.155411 1.182124 8 1 0 -2.333725 -1.103781 -0.569339 9 6 0 -0.699879 -0.018410 0.343075 10 1 0 -0.521297 0.596694 -0.530998 11 1 0 -0.550817 0.604750 1.220962 12 6 0 0.267182 -1.176541 0.373954 13 6 0 1.120654 -1.466774 -0.585089 14 1 0 0.218252 -1.799386 1.251206 15 1 0 1.779686 -2.311564 -0.520516 16 1 0 1.197403 -0.869171 -1.474871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316212 0.000000 3 H 1.073389 2.091895 0.000000 4 H 1.074585 2.092354 1.824923 0.000000 5 H 2.072905 1.076987 2.416485 3.042291 0.000000 6 C 2.504713 1.509114 3.486056 2.761957 2.199896 7 H 3.216651 2.135308 4.119330 3.535001 2.524331 8 H 2.637581 2.141261 3.708450 2.448181 3.076424 9 C 3.546785 2.528858 4.423779 3.835758 2.869713 10 H 3.473435 2.767637 4.287339 3.652931 3.211049 11 H 3.895943 2.727199 4.602865 4.431326 2.636478 12 C 4.849515 3.863980 5.808044 4.948748 4.247919 13 C 5.644239 4.849515 6.620399 5.555233 5.351587 14 H 5.351587 4.247919 6.301785 5.520718 4.510397 15 H 6.620399 5.808044 7.621503 6.485103 6.301785 16 H 5.555233 4.948748 6.485103 5.380412 5.520718 6 7 8 9 10 6 C 0.000000 7 H 1.086845 0.000000 8 H 1.083627 1.752227 0.000000 9 C 1.552270 2.162953 2.163327 0.000000 10 H 2.163327 3.050085 2.485555 1.083627 0.000000 11 H 2.162953 2.508322 3.050085 1.086845 1.752227 12 C 2.528858 2.727199 2.767637 1.509114 2.141261 13 C 3.546785 3.895943 3.473435 2.504713 2.637581 14 H 2.869713 2.636478 3.211049 2.199896 3.076424 15 H 4.423779 4.602865 4.287339 3.486056 3.708450 16 H 3.835758 4.431326 3.652931 2.761957 2.448181 11 12 13 14 15 11 H 0.000000 12 C 2.135308 0.000000 13 C 3.216651 1.316212 0.000000 14 H 2.524331 1.076987 2.072905 0.000000 15 H 4.119330 2.091895 1.073389 2.416485 0.000000 16 H 3.535001 2.092354 1.074585 3.042291 1.824923 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053631 2.821610 -0.617563 2 6 0 0.053631 1.931245 0.345847 3 1 0 0.406285 3.789031 -0.548743 4 1 0 -0.608747 2.620427 -1.515397 5 1 0 0.619077 2.168563 1.231201 6 6 0 -0.549329 0.548291 0.309741 7 1 0 -1.186790 0.405525 1.178357 8 1 0 -1.165865 0.430411 -0.573568 9 6 0 0.549329 -0.548291 0.309741 10 1 0 1.165865 -0.430411 -0.573568 11 1 0 1.186790 -0.405525 1.178357 12 6 0 -0.053631 -1.931245 0.345847 13 6 0 0.053631 -2.821610 -0.617563 14 1 0 -0.619077 -2.168563 1.231201 15 1 0 -0.406285 -3.789031 -0.548743 16 1 0 0.608747 -2.620427 -1.515397 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4161091 1.4212905 1.3769493 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2745555670 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.52D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000338 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.692601805 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000103338 0.000000005 0.000101248 2 6 -0.000009640 -0.000077454 -0.000133540 3 1 -0.000009777 -0.000012878 -0.000001809 4 1 -0.000006889 0.000008357 -0.000001651 5 1 0.000011455 -0.000001175 0.000035420 6 6 -0.000187286 0.000118690 -0.000044730 7 1 0.000057337 0.000006370 0.000056500 8 1 0.000051734 -0.000002540 -0.000010852 9 6 0.000188129 -0.000117585 -0.000044108 10 1 -0.000051520 0.000002821 -0.000011764 11 1 -0.000058397 -0.000007760 0.000055227 12 6 0.000012153 0.000080748 -0.000131365 13 6 -0.000105240 -0.000002499 0.000099238 14 1 -0.000012125 0.000000297 0.000035215 15 1 0.000009807 0.000012916 -0.000001302 16 1 0.000006921 -0.000008315 -0.000001727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188129 RMS 0.000066806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127959 RMS 0.000038805 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.03D-05 DEPred=-1.10D-05 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 7.08D-02 DXNew= 2.5200D+00 2.1235D-01 Trust test= 9.38D-01 RLast= 7.08D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00237 0.00244 0.01260 0.01692 Eigenvalues --- 0.02681 0.02681 0.02686 0.03875 0.04085 Eigenvalues --- 0.04498 0.05159 0.05365 0.08970 0.09199 Eigenvalues --- 0.12626 0.12673 0.15256 0.15957 0.15998 Eigenvalues --- 0.16000 0.16000 0.16075 0.20659 0.21954 Eigenvalues --- 0.22000 0.23445 0.27345 0.28519 0.28992 Eigenvalues --- 0.36648 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37265 0.37582 Eigenvalues --- 0.53930 0.60536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.42033159D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80761 0.14674 0.05659 -0.01637 0.00543 Iteration 1 RMS(Cart)= 0.00331412 RMS(Int)= 0.00000560 Iteration 2 RMS(Cart)= 0.00000807 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 ClnCor: largest displacement from symmetrization is 3.27D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R2 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 R3 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 R4 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R5 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R6 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R7 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R8 2.93336 -0.00002 -0.00051 0.00057 0.00006 2.93342 R9 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R10 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R11 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R12 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R13 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R14 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 R15 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 A1 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A2 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A3 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 A4 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A5 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A6 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A7 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A8 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 A9 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384 A10 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942 A11 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A12 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A13 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A14 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A15 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384 A16 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942 A17 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 A18 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A19 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A20 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A21 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A22 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A23 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A24 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 D1 -0.00342 -0.00001 -0.00003 -0.00028 -0.00031 -0.00373 D2 -3.12669 -0.00001 0.00018 -0.00019 -0.00001 -3.12670 D3 3.14083 0.00000 0.00029 -0.00030 -0.00001 3.14083 D4 0.01756 0.00000 0.00051 -0.00021 0.00030 0.01786 D5 -2.16723 -0.00005 -0.00396 -0.00036 -0.00433 -2.17156 D6 -0.10143 0.00002 -0.00393 0.00032 -0.00360 -0.10504 D7 2.01350 0.00000 -0.00379 0.00014 -0.00364 2.00986 D8 0.99200 -0.00005 -0.00376 -0.00028 -0.00404 0.98796 D9 3.05780 0.00002 -0.00372 0.00041 -0.00332 3.05448 D10 -1.11045 0.00000 -0.00358 0.00023 -0.00336 -1.11381 D11 -1.06529 -0.00001 -0.00150 -0.00081 -0.00230 -1.06759 D12 0.97950 -0.00002 -0.00173 -0.00065 -0.00237 0.97713 D13 3.09020 -0.00003 -0.00183 -0.00089 -0.00272 3.08747 D14 3.10720 0.00001 -0.00139 -0.00057 -0.00195 3.10525 D15 -1.13119 -0.00001 -0.00162 -0.00041 -0.00202 -1.13321 D16 0.97950 -0.00002 -0.00173 -0.00065 -0.00237 0.97713 D17 1.06241 0.00002 -0.00116 -0.00073 -0.00188 1.06053 D18 3.10720 0.00001 -0.00139 -0.00057 -0.00195 3.10525 D19 -1.06529 -0.00001 -0.00150 -0.00081 -0.00230 -1.06759 D20 2.01350 0.00000 -0.00379 0.00014 -0.00364 2.00986 D21 -1.11045 0.00000 -0.00358 0.00023 -0.00336 -1.11381 D22 -0.10143 0.00002 -0.00393 0.00032 -0.00360 -0.10504 D23 3.05780 0.00002 -0.00372 0.00041 -0.00332 3.05448 D24 -2.16723 -0.00005 -0.00396 -0.00036 -0.00433 -2.17156 D25 0.99200 -0.00005 -0.00376 -0.00028 -0.00404 0.98796 D26 -3.12669 -0.00001 0.00018 -0.00019 -0.00001 -3.12670 D27 0.01756 0.00000 0.00051 -0.00021 0.00030 0.01786 D28 -0.00342 -0.00001 -0.00003 -0.00028 -0.00031 -0.00373 D29 3.14083 0.00000 0.00029 -0.00030 -0.00001 3.14083 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.009589 0.001800 NO RMS Displacement 0.003316 0.001200 NO Predicted change in Energy=-5.428245D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.973473 0.961941 -0.602977 2 6 0 -3.140275 0.644703 0.365139 3 1 0 -4.634602 1.804250 -0.528253 4 1 0 -4.030994 0.389939 -1.510850 5 1 0 -3.110344 1.242336 1.260638 6 6 0 -2.171644 -0.511411 0.321927 7 1 0 -2.335721 -1.157115 1.180683 8 1 0 -2.332845 -1.103891 -0.570953 9 6 0 -0.700113 -0.017620 0.342026 10 1 0 -0.522147 0.596844 -0.532626 11 1 0 -0.552505 0.606490 1.219532 12 6 0 0.267797 -1.174679 0.374836 13 6 0 1.119280 -1.467939 -0.584894 14 1 0 0.221029 -1.794390 1.254466 15 1 0 1.779072 -2.312002 -0.518615 16 1 0 1.193875 -0.873550 -1.477006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316095 0.000000 3 H 1.073388 2.091820 0.000000 4 H 1.074583 2.092276 1.824860 0.000000 5 H 2.072842 1.077023 2.416451 3.042256 0.000000 6 C 2.504555 1.508878 3.485864 2.762007 2.199537 7 H 3.217774 2.135174 4.120073 3.537185 2.522658 8 H 2.638246 2.141446 3.709069 2.449213 3.076363 9 C 3.545060 2.528556 4.422307 3.833278 2.870636 10 H 3.471296 2.768189 4.286039 3.648526 3.214221 11 H 3.892416 2.725436 4.599227 4.427388 2.636006 12 C 4.848673 3.863315 5.807160 4.948075 4.247169 13 C 5.642763 4.848673 6.619485 5.552876 5.351756 14 H 5.351756 4.247169 6.301226 5.522496 4.507748 15 H 6.619485 5.807160 7.620947 6.483971 6.301226 16 H 5.552876 4.948075 6.483971 5.375575 5.522496 6 7 8 9 10 6 C 0.000000 7 H 1.086884 0.000000 8 H 1.083630 1.752447 0.000000 9 C 1.552300 2.162639 2.163176 0.000000 10 H 2.163176 3.049729 2.484471 1.083630 0.000000 11 H 2.162639 2.508320 3.049729 1.086884 1.752447 12 C 2.528556 2.725436 2.768189 1.508878 2.141446 13 C 3.545060 3.892416 3.471296 2.504555 2.638246 14 H 2.870636 2.636006 3.214221 2.199537 3.076363 15 H 4.422307 4.599227 4.286039 3.485864 3.709069 16 H 3.833278 4.427388 3.648526 2.762007 2.449213 11 12 13 14 15 11 H 0.000000 12 C 2.135174 0.000000 13 C 3.217774 1.316095 0.000000 14 H 2.522658 1.077023 2.072842 0.000000 15 H 4.120073 2.091820 1.073388 2.416451 0.000000 16 H 3.537185 2.092276 1.074583 3.042256 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051799 2.820906 -0.617345 2 6 0 0.051799 1.930963 0.346696 3 1 0 0.407162 3.788658 -0.546835 4 1 0 -0.603054 2.619261 -1.517448 5 1 0 0.613455 2.168783 1.234369 6 6 0 -0.549880 0.547760 0.308680 7 1 0 -1.187544 0.403308 1.176917 8 1 0 -1.165567 0.429653 -0.575194 9 6 0 0.549880 -0.547760 0.308680 10 1 0 1.165567 -0.429653 -0.575194 11 1 0 1.187544 -0.403308 1.176917 12 6 0 -0.051799 -1.930963 0.346696 13 6 0 0.051799 -2.820906 -0.617345 14 1 0 -0.613455 -2.168783 1.234369 15 1 0 -0.407162 -3.788658 -0.546835 16 1 0 0.603054 -2.619261 -1.517448 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171206 1.4219922 1.3774987 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2979188820 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.51D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000037 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.692602353 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000019883 0.000015220 -0.000006445 2 6 0.000022474 -0.000019625 -0.000003186 3 1 0.000003155 0.000000015 -0.000003757 4 1 -0.000003219 -0.000001719 -0.000004090 5 1 -0.000000443 -0.000000934 0.000009003 6 6 -0.000077682 0.000001602 -0.000000458 7 1 0.000008800 -0.000001108 0.000001346 8 1 0.000010679 -0.000001672 0.000006952 9 6 0.000077677 -0.000001609 0.000000975 10 1 -0.000010810 0.000001501 0.000006788 11 1 -0.000008824 0.000001076 0.000001206 12 6 -0.000022414 0.000019704 -0.000003122 13 6 0.000020005 -0.000015060 -0.000006443 14 1 0.000000272 0.000000709 0.000009031 15 1 -0.000003083 0.000000080 -0.000003815 16 1 0.000003295 0.000001819 -0.000003985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077682 RMS 0.000018244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055821 RMS 0.000009844 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -5.48D-07 DEPred=-5.43D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.46D-02 DXMaxT set to 1.50D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00237 0.00254 0.01260 0.01690 Eigenvalues --- 0.02681 0.02681 0.02714 0.03889 0.04087 Eigenvalues --- 0.04508 0.05184 0.05367 0.08670 0.08967 Eigenvalues --- 0.12624 0.12657 0.15166 0.15926 0.15998 Eigenvalues --- 0.16000 0.16000 0.16052 0.20351 0.21955 Eigenvalues --- 0.22000 0.23349 0.26609 0.28519 0.30352 Eigenvalues --- 0.36618 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37251 0.37580 Eigenvalues --- 0.53930 0.62462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.37406414D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04952 -0.05057 0.00186 0.00092 -0.00173 Iteration 1 RMS(Cart)= 0.00045913 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 2.23D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R2 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 R3 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R4 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R5 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R6 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R7 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R8 2.93342 0.00006 0.00002 0.00022 0.00024 2.93366 R9 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R10 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R11 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R12 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R13 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R14 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 R15 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 A1 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A2 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A3 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 A4 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A5 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A6 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A7 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A8 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 A9 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382 A10 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943 A11 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A12 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A13 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A14 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A15 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382 A16 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943 A17 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 A18 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A19 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A20 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A21 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A22 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A23 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A24 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 D1 -0.00373 0.00000 -0.00001 0.00016 0.00015 -0.00358 D2 -3.12670 0.00000 0.00002 0.00011 0.00013 -3.12657 D3 3.14083 0.00000 0.00004 0.00007 0.00011 3.14093 D4 0.01786 0.00000 0.00006 0.00003 0.00009 0.01795 D5 -2.17156 0.00000 -0.00049 -0.00019 -0.00068 -2.17224 D6 -0.10504 0.00000 -0.00043 -0.00013 -0.00056 -0.10559 D7 2.00986 0.00000 -0.00045 -0.00015 -0.00060 2.00925 D8 0.98796 -0.00001 -0.00046 -0.00023 -0.00070 0.98726 D9 3.05448 0.00000 -0.00040 -0.00017 -0.00057 3.05391 D10 -1.11381 0.00000 -0.00043 -0.00019 -0.00062 -1.11443 D11 -1.06759 0.00000 -0.00016 0.00040 0.00024 -1.06736 D12 0.97713 0.00000 -0.00016 0.00030 0.00015 0.97728 D13 3.08747 0.00000 -0.00017 0.00033 0.00017 3.08764 D14 3.10525 0.00000 -0.00015 0.00037 0.00021 3.10546 D15 -1.13321 -0.00001 -0.00015 0.00027 0.00013 -1.13309 D16 0.97713 0.00000 -0.00016 0.00030 0.00015 0.97728 D17 1.06053 0.00001 -0.00016 0.00047 0.00030 1.06083 D18 3.10525 0.00000 -0.00015 0.00037 0.00021 3.10546 D19 -1.06759 0.00000 -0.00016 0.00040 0.00024 -1.06736 D20 2.00986 0.00000 -0.00045 -0.00015 -0.00060 2.00925 D21 -1.11381 0.00000 -0.00043 -0.00019 -0.00062 -1.11443 D22 -0.10504 0.00000 -0.00043 -0.00013 -0.00056 -0.10559 D23 3.05448 0.00000 -0.00040 -0.00017 -0.00057 3.05391 D24 -2.17156 0.00000 -0.00049 -0.00019 -0.00068 -2.17224 D25 0.98796 -0.00001 -0.00046 -0.00023 -0.00070 0.98726 D26 -3.12670 0.00000 0.00002 0.00011 0.00013 -3.12657 D27 0.01786 0.00000 0.00006 0.00003 0.00009 0.01795 D28 -0.00373 0.00000 -0.00001 0.00016 0.00015 -0.00358 D29 3.14083 0.00000 0.00004 0.00007 0.00011 3.14093 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001159 0.001800 YES RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-2.090865D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0746 -DE/DX = 0.0 ! ! R4 R(2,5) 1.077 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0869 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0836 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5523 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0836 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0869 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,14) 1.077 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8621 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8069 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.3308 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.6999 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.7526 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.5396 -DE/DX = 0.0 ! ! A7 A(2,6,7) 109.6125 -DE/DX = 0.0 ! ! A8 A(2,6,8) 110.3056 -DE/DX = 0.0 ! ! A9 A(2,6,9) 111.3737 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.6829 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.7752 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.0027 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.0027 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.7752 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3737 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.6829 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.3056 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.6125 -DE/DX = 0.0 ! ! A19 A(9,12,13) 124.7526 -DE/DX = 0.0 ! ! A20 A(9,12,14) 115.5396 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6999 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8621 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8069 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3308 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -0.2138 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -179.1468 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 179.9562 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 1.0232 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) -124.4214 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -6.0181 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) 115.1563 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) 56.6059 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) 175.0091 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) -63.8164 -DE/DX = 0.0 ! ! D11 D(2,6,9,10) -61.1685 -DE/DX = 0.0 ! ! D12 D(2,6,9,11) 55.9854 -DE/DX = 0.0 ! ! D13 D(2,6,9,12) 176.8993 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 177.9177 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -64.9284 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 55.9854 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 60.7638 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 177.9177 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -61.1685 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 115.1563 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -63.8164 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -6.0181 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 175.0091 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -124.4214 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 56.6059 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) -179.1468 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) 1.0232 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.2138 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.9562 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.973473 0.961941 -0.602977 2 6 0 -3.140275 0.644703 0.365139 3 1 0 -4.634602 1.804250 -0.528253 4 1 0 -4.030994 0.389939 -1.510850 5 1 0 -3.110344 1.242336 1.260638 6 6 0 -2.171644 -0.511411 0.321927 7 1 0 -2.335721 -1.157115 1.180683 8 1 0 -2.332845 -1.103891 -0.570953 9 6 0 -0.700113 -0.017620 0.342026 10 1 0 -0.522147 0.596844 -0.532626 11 1 0 -0.552505 0.606490 1.219532 12 6 0 0.267797 -1.174679 0.374836 13 6 0 1.119280 -1.467939 -0.584894 14 1 0 0.221029 -1.794390 1.254466 15 1 0 1.779072 -2.312002 -0.518615 16 1 0 1.193875 -0.873550 -1.477006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316095 0.000000 3 H 1.073388 2.091820 0.000000 4 H 1.074583 2.092276 1.824860 0.000000 5 H 2.072842 1.077023 2.416451 3.042256 0.000000 6 C 2.504555 1.508878 3.485864 2.762007 2.199537 7 H 3.217774 2.135174 4.120073 3.537185 2.522658 8 H 2.638246 2.141446 3.709069 2.449213 3.076363 9 C 3.545060 2.528556 4.422307 3.833278 2.870636 10 H 3.471296 2.768189 4.286039 3.648526 3.214221 11 H 3.892416 2.725436 4.599227 4.427388 2.636006 12 C 4.848673 3.863315 5.807160 4.948075 4.247169 13 C 5.642763 4.848673 6.619485 5.552876 5.351756 14 H 5.351756 4.247169 6.301226 5.522496 4.507748 15 H 6.619485 5.807160 7.620947 6.483971 6.301226 16 H 5.552876 4.948075 6.483971 5.375575 5.522496 6 7 8 9 10 6 C 0.000000 7 H 1.086884 0.000000 8 H 1.083630 1.752447 0.000000 9 C 1.552300 2.162639 2.163176 0.000000 10 H 2.163176 3.049729 2.484471 1.083630 0.000000 11 H 2.162639 2.508320 3.049729 1.086884 1.752447 12 C 2.528556 2.725436 2.768189 1.508878 2.141446 13 C 3.545060 3.892416 3.471296 2.504555 2.638246 14 H 2.870636 2.636006 3.214221 2.199537 3.076363 15 H 4.422307 4.599227 4.286039 3.485864 3.709069 16 H 3.833278 4.427388 3.648526 2.762007 2.449213 11 12 13 14 15 11 H 0.000000 12 C 2.135174 0.000000 13 C 3.217774 1.316095 0.000000 14 H 2.522658 1.077023 2.072842 0.000000 15 H 4.120073 2.091820 1.073388 2.416451 0.000000 16 H 3.537185 2.092276 1.074583 3.042256 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051799 2.820906 -0.617345 2 6 0 0.051799 1.930963 0.346696 3 1 0 0.407162 3.788658 -0.546835 4 1 0 -0.603054 2.619261 -1.517448 5 1 0 0.613455 2.168783 1.234369 6 6 0 -0.549880 0.547760 0.308680 7 1 0 -1.187544 0.403308 1.176917 8 1 0 -1.165567 0.429653 -0.575194 9 6 0 0.549880 -0.547760 0.308680 10 1 0 1.165567 -0.429653 -0.575194 11 1 0 1.187544 -0.403308 1.176917 12 6 0 -0.051799 -1.930963 0.346696 13 6 0 0.051799 -2.820906 -0.617345 14 1 0 -0.613455 -2.168783 1.234369 15 1 0 -0.407162 -3.788658 -0.546835 16 1 0 0.603054 -2.619261 -1.517448 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171206 1.4219922 1.3774987 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15762 Alpha occ. eigenvalues -- -11.15762 -1.09902 -1.05386 -0.97653 -0.86589 Alpha occ. eigenvalues -- -0.75997 -0.75535 -0.66086 -0.63384 -0.60300 Alpha occ. eigenvalues -- -0.59556 -0.54876 -0.51609 -0.50736 -0.48284 Alpha occ. eigenvalues -- -0.46331 -0.37325 -0.35182 Alpha virt. eigenvalues -- 0.18370 0.19669 0.27888 0.29808 0.30483 Alpha virt. eigenvalues -- 0.30700 0.33669 0.35885 0.36286 0.36852 Alpha virt. eigenvalues -- 0.38330 0.39351 0.43980 0.51374 0.52701 Alpha virt. eigenvalues -- 0.60497 0.60505 0.86232 0.89314 0.93991 Alpha virt. eigenvalues -- 0.95002 0.97505 0.99923 1.01450 1.02003 Alpha virt. eigenvalues -- 1.08618 1.10576 1.12084 1.12153 1.12709 Alpha virt. eigenvalues -- 1.16557 1.19382 1.28794 1.31664 1.34270 Alpha virt. eigenvalues -- 1.36630 1.38630 1.39103 1.41126 1.41353 Alpha virt. eigenvalues -- 1.45482 1.47153 1.62021 1.64192 1.73395 Alpha virt. eigenvalues -- 1.73436 1.79833 1.99839 2.14840 2.23387 Alpha virt. eigenvalues -- 2.53134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194367 0.545288 0.396082 0.399774 -0.040748 -0.079776 2 C 0.545288 5.269494 -0.051328 -0.054735 0.397885 0.272591 3 H 0.396082 -0.051328 0.466465 -0.021613 -0.002132 0.002631 4 H 0.399774 -0.054735 -0.021613 0.468200 0.002314 -0.001871 5 H -0.040748 0.397885 -0.002132 0.002314 0.460062 -0.040288 6 C -0.079776 0.272591 0.002631 -0.001871 -0.040288 5.464907 7 H 0.000964 -0.048110 -0.000062 0.000058 -0.000486 0.385503 8 H 0.001737 -0.047386 0.000057 0.002201 0.002134 0.389223 9 C 0.000823 -0.081859 -0.000068 0.000055 -0.000070 0.233633 10 H 0.000842 0.000413 -0.000009 0.000054 0.000191 -0.042666 11 H 0.000192 0.000337 0.000000 0.000004 0.001577 -0.050094 12 C -0.000035 0.004570 0.000001 -0.000002 -0.000063 -0.081859 13 C 0.000000 -0.000035 0.000000 0.000000 0.000000 0.000823 14 H 0.000000 -0.000063 0.000000 0.000000 0.000002 -0.000070 15 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000068 16 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000055 7 8 9 10 11 12 1 C 0.000964 0.001737 0.000823 0.000842 0.000192 -0.000035 2 C -0.048110 -0.047386 -0.081859 0.000413 0.000337 0.004570 3 H -0.000062 0.000057 -0.000068 -0.000009 0.000000 0.000001 4 H 0.000058 0.002201 0.000055 0.000054 0.000004 -0.000002 5 H -0.000486 0.002134 -0.000070 0.000191 0.001577 -0.000063 6 C 0.385503 0.389223 0.233633 -0.042666 -0.050094 -0.081859 7 H 0.512173 -0.022514 -0.050094 0.003074 -0.000965 0.000337 8 H -0.022514 0.488041 -0.042666 -0.001121 0.003074 0.000413 9 C -0.050094 -0.042666 5.464907 0.389223 0.385503 0.272591 10 H 0.003074 -0.001121 0.389223 0.488041 -0.022514 -0.047386 11 H -0.000965 0.003074 0.385503 -0.022514 0.512173 -0.048110 12 C 0.000337 0.000413 0.272591 -0.047386 -0.048110 5.269494 13 C 0.000192 0.000842 -0.079776 0.001737 0.000964 0.545288 14 H 0.001577 0.000191 -0.040288 0.002134 -0.000486 0.397885 15 H 0.000000 -0.000009 0.002631 0.000057 -0.000062 -0.051328 16 H 0.000004 0.000054 -0.001871 0.002201 0.000058 -0.054735 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C -0.000035 -0.000063 0.000001 -0.000002 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000002 0.000000 0.000000 6 C 0.000823 -0.000070 -0.000068 0.000055 7 H 0.000192 0.001577 0.000000 0.000004 8 H 0.000842 0.000191 -0.000009 0.000054 9 C -0.079776 -0.040288 0.002631 -0.001871 10 H 0.001737 0.002134 0.000057 0.002201 11 H 0.000964 -0.000486 -0.000062 0.000058 12 C 0.545288 0.397885 -0.051328 -0.054735 13 C 5.194367 -0.040748 0.396082 0.399774 14 H -0.040748 0.460062 -0.002132 0.002314 15 H 0.396082 -0.002132 0.466465 -0.021613 16 H 0.399774 0.002314 -0.021613 0.468200 Mulliken charges: 1 1 C -0.419508 2 C -0.207061 3 H 0.209976 4 H 0.205563 5 H 0.219624 6 C -0.452674 7 H 0.218349 8 H 0.225730 9 C -0.452674 10 H 0.225730 11 H 0.218349 12 C -0.207061 13 C -0.419508 14 H 0.219624 15 H 0.209976 16 H 0.205563 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003969 2 C 0.012563 6 C -0.008595 9 C -0.008595 12 C 0.012563 13 C -0.003969 Electronic spatial extent (au): = 894.9563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2021 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7739 YY= -39.1228 ZZ= -37.1324 XY= 1.8386 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7642 YY= -0.1131 ZZ= 1.8773 XY= 1.8386 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0825 XYY= 0.0000 XXY= 0.0000 XXZ= 0.5301 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.6154 XYZ= 5.1273 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.3767 YYYY= -982.8678 ZZZZ= -120.6280 XXXY= 10.8427 XXXZ= 0.0000 YYYX= 48.9398 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -200.2032 XXZZ= -33.6204 YYZZ= -185.2794 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9538 N-N= 2.132979188820D+02 E-N=-9.647767098936D+02 KE= 2.312831321621D+02 Symmetry A KE= 1.169401543483D+02 Symmetry B KE= 1.143429778138D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP60|FOpt|RHF|3-21G|C6H10|DV1111|13-Mar-20 14|0||# opt hf/3-21g geom=connectivity||react_anti||0,1|C,-3.973472620 3,0.9619405208,-0.602976853|C,-3.1402753675,0.6447028662,0.3651392944| H,-4.6346016359,1.8042501198,-0.5282526534|H,-4.0309940823,0.389939188 ,-1.5108499233|H,-3.110343858,1.2423361383,1.2606376288|C,-2.171643882 3,-0.5114105716,0.3219268199|H,-2.3357205755,-1.157115298,1.1806828067 |H,-2.3328449731,-1.1038907906,-0.5709532823|C,-0.7001131023,-0.017619 9568,0.3420259512|H,-0.5221468433,0.5968440564,-0.5326256741|H,-0.5525 04979,0.606489898,1.2195316952|C,0.2677972996,-1.1746789352,0.37483643 08|C,1.119280314,-1.467938875,-0.5848935053|H,0.2210285674,-1.79439048 51,1.25446645|H,1.7790719054,-2.312002209,-0.5186146532|H,1.1938747749 ,-0.8735500963,-1.4770063913||Version=EM64W-G09RevD.01|State=1-A|HF=-2 31.6926024|RMSD=2.500e-009|RMSF=1.824e-005|Dipole=-0.0007541,-0.000988 9,0.0795091|Quadrupole=-1.4224188,0.027449,1.3949698,-1.3109768,-0.043 0358,-0.029453|PG=C02 [X(C6H10)]||@ IT IS NOT EASY TO DESCRIBE THE SEA WITH THE MOUTH -- KOKYU Job cpu time: 0 days 0 hours 4 minutes 57.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 15:05:23 2014.