Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3892. 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 23-Nov-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xo213\Desktop\Cope Rearrangement\React_gauche3.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.10323 -0.20748 -0.0153 H -1.80292 -1.23286 -0.07287 H -3.16584 -0.15285 0.09774 C -1.4233 0.45939 1.1949 H -1.71318 -0.04802 2.09123 H -0.36069 0.40476 1.08185 C -1.68602 0.52281 -1.30535 H -1.4498 1.56602 -1.27705 C -1.23974 -0.18563 -2.37095 H -0.94985 0.32177 -3.26728 H -1.17725 -1.25239 -2.31597 C -1.85552 1.93517 1.27775 H -2.84027 2.18624 1.6126 C -0.98864 2.91586 0.92655 H -0.00389 2.66478 0.5917 H -1.28895 3.94123 0.98412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,12) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,12) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,12) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 117.2429 estimate D2E/DX2 ! ! A16 A(7,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(4,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(4,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,12) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,12) -60.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 180.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(7,1,4,12) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -150.0 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 10.68 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 90.0 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -109.32 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -30.0 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 130.68 estimate D2E/DX2 ! ! D16 D(1,4,12,13) 73.97 estimate D2E/DX2 ! ! D17 D(1,4,12,14) -106.03 estimate D2E/DX2 ! ! D18 D(5,4,12,13) -46.03 estimate D2E/DX2 ! ! D19 D(5,4,12,14) 133.97 estimate D2E/DX2 ! ! D20 D(6,4,12,13) -166.03 estimate D2E/DX2 ! ! D21 D(6,4,12,14) 13.97 estimate D2E/DX2 ! ! D22 D(1,7,9,10) -179.9998 estimate D2E/DX2 ! ! D23 D(1,7,9,11) 0.0001 estimate D2E/DX2 ! ! D24 D(8,7,9,10) -18.7999 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 161.2 estimate D2E/DX2 ! ! D26 D(4,12,14,15) -0.0001 estimate D2E/DX2 ! ! D27 D(4,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.103230 -0.207479 -0.015302 2 1 0 -1.802922 -1.232858 -0.072868 3 1 0 -3.165839 -0.152849 0.097741 4 6 0 -1.423297 0.459387 1.194896 5 1 0 -1.713177 -0.048020 2.091227 6 1 0 -0.360689 0.404757 1.081853 7 6 0 -1.686020 0.522808 -1.305348 8 1 0 -1.449804 1.566025 -1.277055 9 6 0 -1.239735 -0.185634 -2.370950 10 1 0 -0.949853 0.321773 -3.267279 11 1 0 -1.177252 -1.252392 -2.315968 12 6 0 -1.855516 1.935166 1.277748 13 1 0 -2.840268 2.186239 1.612602 14 6 0 -0.988640 2.915856 0.926551 15 1 0 -0.003888 2.664782 0.591698 16 1 0 -1.288948 3.941234 0.984116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 3.024610 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 3.444314 8 H 2.272510 3.067328 2.790944 2.708485 3.744306 9 C 2.509019 2.587477 3.131355 3.628361 4.489332 10 H 3.490808 3.653610 4.056996 4.489332 5.425218 11 H 2.691159 2.328807 3.315035 3.913680 4.600118 12 C 2.514809 3.444314 2.732978 1.540000 2.148263 13 H 2.987169 3.950584 2.805732 2.272510 2.547809 14 C 3.447407 4.344389 3.852800 2.509019 3.265882 15 H 3.609095 4.343934 4.263915 2.691159 3.539711 16 H 4.344389 5.305903 4.590196 3.490808 4.161708 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 H 2.845902 1.070000 0.000000 9 C 3.611528 1.355200 2.075823 0.000000 10 H 4.389641 2.105120 2.399813 1.070000 0.000000 11 H 3.867571 2.105120 3.016139 1.070000 1.853294 12 C 2.148263 2.948875 2.613022 4.264970 4.907192 13 H 3.098981 3.551580 3.266217 4.904709 5.555460 14 C 2.593079 3.345802 2.624994 4.533850 4.931427 15 H 2.339930 3.319097 2.605796 4.292956 4.612618 16 H 3.657579 4.133394 3.283350 5.318827 5.593732 11 12 13 14 15 11 H 0.000000 12 C 4.851325 0.000000 13 H 5.479367 1.070000 0.000000 14 C 5.284296 1.355200 2.105120 0.000000 15 H 5.017524 2.105120 3.052261 1.070000 0.000000 16 H 6.154411 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667226 1.017689 -0.232924 2 1 0 -1.344055 1.637691 0.316986 3 1 0 -0.563437 1.397800 -1.227732 4 6 0 0.707123 1.015834 0.461887 5 1 0 1.088987 2.014657 0.499746 6 1 0 0.603335 0.635724 1.456695 7 6 0 -1.216825 -0.419868 -0.287412 8 1 0 -0.542399 -1.248768 -0.341955 9 6 0 -2.483894 -0.676738 0.118938 10 1 0 -2.865757 -1.675561 0.081081 11 1 0 -3.102446 0.119272 0.477630 12 6 0 1.681251 0.123496 -0.329572 13 1 0 2.082221 0.464256 -1.261240 14 6 0 2.030639 -1.093348 0.153941 15 1 0 1.629670 -1.434108 1.085610 16 1 0 2.707468 -1.713350 -0.395969 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3950468 2.1393137 1.7501763 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9177550556 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723216. 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) = -231.676394802 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18044 -11.16914 -11.16709 -11.16553 -11.16270 Alpha occ. eigenvalues -- -11.15577 -1.09712 -1.03657 -0.97217 -0.85868 Alpha occ. eigenvalues -- -0.76622 -0.75456 -0.64943 -0.63619 -0.60062 Alpha occ. eigenvalues -- -0.58888 -0.54759 -0.52559 -0.51069 -0.47463 Alpha occ. eigenvalues -- -0.46496 -0.36113 -0.34167 Alpha virt. eigenvalues -- 0.16652 0.19073 0.29263 0.29872 0.30673 Alpha virt. eigenvalues -- 0.31869 0.33239 0.36309 0.36626 0.37397 Alpha virt. eigenvalues -- 0.38713 0.39570 0.43687 0.48469 0.51746 Alpha virt. eigenvalues -- 0.57520 0.58051 0.87182 0.89361 0.94397 Alpha virt. eigenvalues -- 0.96561 0.98368 1.01988 1.02450 1.03490 Alpha virt. eigenvalues -- 1.07664 1.09685 1.10103 1.11230 1.14238 Alpha virt. eigenvalues -- 1.18696 1.19602 1.29655 1.31344 1.35404 Alpha virt. eigenvalues -- 1.35906 1.38068 1.39897 1.41168 1.44088 Alpha virt. eigenvalues -- 1.45966 1.46489 1.62084 1.62886 1.68380 Alpha virt. eigenvalues -- 1.72925 1.80115 2.00922 2.09677 2.30855 Alpha virt. eigenvalues -- 2.48773 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459009 0.392432 0.383888 0.235589 -0.044008 -0.044046 2 H 0.392432 0.486317 -0.022748 -0.038540 -0.001597 -0.001420 3 H 0.383888 -0.022748 0.504148 -0.047224 -0.001056 0.003252 4 C 0.235589 -0.038540 -0.047224 5.452220 0.387702 0.392123 5 H -0.044008 -0.001597 -0.001056 0.387702 0.494250 -0.021246 6 H -0.044046 -0.001420 0.003252 0.392123 -0.021246 0.483487 7 C 0.282837 -0.046263 -0.047406 -0.090631 0.004081 -0.000194 8 H -0.032591 0.001902 0.000439 -0.002554 0.000051 0.000450 9 C -0.084516 0.000110 0.000242 0.002141 -0.000045 0.000594 10 H 0.002722 0.000072 -0.000056 -0.000086 0.000001 -0.000006 11 H -0.001861 0.002445 0.000056 0.000076 -0.000002 0.000014 12 C -0.097114 0.003896 -0.001080 0.284063 -0.043809 -0.046709 13 H 0.000584 -0.000030 0.000946 -0.030730 -0.000838 0.001659 14 C 0.000747 -0.000076 0.000218 -0.087402 0.001995 0.000749 15 H 0.000081 -0.000003 0.000008 -0.001864 0.000055 0.002056 16 H -0.000081 0.000001 0.000002 0.002612 -0.000058 0.000086 7 8 9 10 11 12 1 C 0.282837 -0.032591 -0.084516 0.002722 -0.001861 -0.097114 2 H -0.046263 0.001902 0.000110 0.000072 0.002445 0.003896 3 H -0.047406 0.000439 0.000242 -0.000056 0.000056 -0.001080 4 C -0.090631 -0.002554 0.002141 -0.000086 0.000076 0.284063 5 H 0.004081 0.000051 -0.000045 0.000001 -0.000002 -0.043809 6 H -0.000194 0.000450 0.000594 -0.000006 0.000014 -0.046709 7 C 5.322058 0.390606 0.528213 -0.052295 -0.054245 -0.009494 8 H 0.390606 0.429787 -0.043470 -0.001280 0.002210 0.004088 9 C 0.528213 -0.043470 5.229100 0.395255 0.396572 0.000346 10 H -0.052295 -0.001280 0.395255 0.467375 -0.019713 0.000002 11 H -0.054245 0.002210 0.396572 -0.019713 0.472317 -0.000007 12 C -0.009494 0.004088 0.000346 0.000002 -0.000007 5.309155 13 H 0.000147 0.000143 -0.000002 0.000000 0.000000 0.398050 14 C -0.002894 0.002799 0.000192 0.000003 -0.000002 0.526726 15 H 0.000222 -0.000075 0.000028 0.000000 0.000000 -0.053819 16 H 0.000030 0.000157 0.000001 0.000000 0.000000 -0.051017 13 14 15 16 1 C 0.000584 0.000747 0.000081 -0.000081 2 H -0.000030 -0.000076 -0.000003 0.000001 3 H 0.000946 0.000218 0.000008 0.000002 4 C -0.030730 -0.087402 -0.001864 0.002612 5 H -0.000838 0.001995 0.000055 -0.000058 6 H 0.001659 0.000749 0.002056 0.000086 7 C 0.000147 -0.002894 0.000222 0.000030 8 H 0.000143 0.002799 -0.000075 0.000157 9 C -0.000002 0.000192 0.000028 0.000001 10 H 0.000000 0.000003 0.000000 0.000000 11 H 0.000000 -0.000002 0.000000 0.000000 12 C 0.398050 0.526726 -0.053819 -0.051017 13 H 0.442497 -0.038955 0.001947 -0.001242 14 C -0.038955 5.227946 0.399756 0.393841 15 H 0.001947 0.399756 0.459164 -0.018504 16 H -0.001242 0.393841 -0.018504 0.462370 Mulliken charges: 1 1 C -0.453673 2 H 0.223505 3 H 0.226371 4 C -0.457494 5 H 0.224524 6 H 0.229152 7 C -0.224771 8 H 0.247340 9 C -0.424761 10 H 0.208007 11 H 0.202140 12 C -0.223277 13 H 0.225825 14 C -0.425641 15 H 0.210949 16 H 0.211804 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003797 4 C -0.003818 7 C 0.022569 9 C -0.014614 12 C 0.002548 14 C -0.002888 Electronic spatial extent (au): = 736.2728 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2832 Y= 0.3607 Z= 0.1398 Tot= 0.4794 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3835 YY= -36.9098 ZZ= -39.7864 XY= -0.8546 XZ= -2.5310 YZ= -0.5235 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3569 YY= 2.1167 ZZ= -0.7598 XY= -0.8546 XZ= -2.5310 YZ= -0.5235 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.3793 YYY= -1.0898 ZZZ= 0.5615 XYY= 0.2837 XXY= -2.2058 XXZ= -1.0699 XZZ= 4.6700 YZZ= 1.7701 YYZ= 0.4946 XYZ= -1.1266 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -704.2083 YYYY= -234.5627 ZZZZ= -84.4721 XXXY= -7.3355 XXXZ= -28.7169 YYYX= 1.9766 YYYZ= 0.5232 ZZZX= -3.7807 ZZZY= -3.5811 XXYY= -141.5430 XXZZ= -134.8536 YYZZ= -54.8923 XXYZ= 2.3927 YYXZ= -1.5623 ZZXY= -3.2952 N-N= 2.189177550556D+02 E-N=-9.759607605823D+02 KE= 2.311472215868D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010559915 0.024935349 -0.013514239 2 1 -0.000363181 -0.009818339 -0.002498530 3 1 -0.011250667 -0.001123342 0.002252064 4 6 -0.020683509 0.021184572 -0.002372776 5 1 -0.000899477 -0.005776156 0.009826126 6 1 0.008748572 -0.000388298 0.000347446 7 6 0.038994322 -0.048498137 -0.025595509 8 1 -0.020492558 0.004699129 0.000026909 9 6 -0.021068577 0.028571181 0.036098107 10 1 0.006749889 -0.003066878 -0.002223501 11 1 -0.005027540 -0.003332162 -0.008121029 12 6 0.050627053 0.020379624 -0.009697721 13 1 -0.003798193 -0.003416736 0.000631886 14 6 -0.039251327 -0.032130077 0.017126742 15 1 0.003235140 0.004144863 -0.000041509 16 1 0.003920138 0.003635404 -0.002244466 ------------------------------------------------------------------- Cartesian Forces: Max 0.050627053 RMS 0.018236430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041997459 RMS 0.009781410 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 0.01369 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 0.15423 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22124 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=-2.64666421D-02 EMin= 2.36824040D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.17589900 RMS(Int)= 0.00697441 Iteration 2 RMS(Cart)= 0.01071331 RMS(Int)= 0.00196351 Iteration 3 RMS(Cart)= 0.00003709 RMS(Int)= 0.00196313 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00196313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00944 0.00000 0.02368 0.02368 2.04568 R2 2.02201 0.01135 0.00000 0.02847 0.02847 2.05048 R3 2.91018 0.01481 0.00000 0.04753 0.04753 2.95770 R4 2.91018 -0.01064 0.00000 -0.03414 -0.03414 2.87604 R5 2.02201 0.01121 0.00000 0.02812 0.02812 2.05013 R6 2.02201 0.00867 0.00000 0.02175 0.02175 2.04375 R7 2.91018 -0.01090 0.00000 -0.03498 -0.03498 2.87519 R8 2.02201 0.00006 0.00000 0.00015 0.00015 2.02215 R9 2.56096 -0.03821 0.00000 -0.06754 -0.06754 2.49342 R10 2.02201 0.00224 0.00000 0.00561 0.00561 2.02762 R11 2.02201 0.00261 0.00000 0.00655 0.00655 2.02856 R12 2.02201 0.00289 0.00000 0.00725 0.00725 2.02926 R13 2.56096 -0.04200 0.00000 -0.07423 -0.07423 2.48673 R14 2.02201 0.00202 0.00000 0.00506 0.00506 2.02707 R15 2.02201 0.00226 0.00000 0.00567 0.00567 2.02768 A1 1.91063 0.00131 0.00000 -0.02443 -0.02509 1.88554 A2 1.91063 -0.00392 0.00000 -0.01369 -0.01296 1.89767 A3 1.91063 -0.00878 0.00000 -0.04549 -0.04550 1.86513 A4 1.91063 -0.00566 0.00000 -0.01247 -0.01397 1.89666 A5 1.91063 -0.00387 0.00000 0.00217 0.00083 1.91146 A6 1.91063 0.02092 0.00000 0.09392 0.09337 2.00400 A7 1.91063 -0.00590 0.00000 -0.03091 -0.03024 1.88040 A8 1.91063 -0.00280 0.00000 0.00532 0.00406 1.91469 A9 1.91063 0.01830 0.00000 0.08167 0.08117 1.99180 A10 1.91063 0.00138 0.00000 -0.01878 -0.01923 1.89140 A11 1.91063 -0.00623 0.00000 -0.03264 -0.03206 1.87858 A12 1.91063 -0.00475 0.00000 -0.00467 -0.00641 1.90422 A13 2.09440 -0.01115 0.00000 -0.03887 -0.04676 2.04764 A14 2.09440 0.01032 0.00000 0.05431 0.04684 2.14123 A15 2.04628 0.00363 0.00000 0.04983 0.04277 2.08905 A16 2.09440 0.00292 0.00000 0.01563 0.01542 2.10981 A17 2.09440 0.00457 0.00000 0.02453 0.02431 2.11871 A18 2.09440 -0.00749 0.00000 -0.04016 -0.04038 2.05402 A19 2.09440 -0.01260 0.00000 -0.05662 -0.05664 2.03775 A20 2.09440 0.01674 0.00000 0.06792 0.06790 2.16229 A21 2.09440 -0.00414 0.00000 -0.01130 -0.01132 2.08308 A22 2.09440 0.00277 0.00000 0.01483 0.01482 2.10921 A23 2.09440 0.00397 0.00000 0.02131 0.02130 2.11570 A24 2.09440 -0.00674 0.00000 -0.03614 -0.03615 2.05824 D1 -1.04720 0.00354 0.00000 0.05884 0.05872 -0.98848 D2 1.04720 -0.00010 0.00000 0.02017 0.01990 1.06710 D3 3.14159 0.00357 0.00000 0.06772 0.06824 -3.07336 D4 1.04720 -0.00072 0.00000 0.01289 0.01267 1.05987 D5 -3.14159 -0.00436 0.00000 -0.02578 -0.02615 3.11544 D6 -1.04720 -0.00069 0.00000 0.02178 0.02218 -1.02501 D7 -3.14159 0.00388 0.00000 0.06542 0.06528 -3.07631 D8 -1.04720 0.00025 0.00000 0.02675 0.02646 -1.02074 D9 1.04720 0.00392 0.00000 0.07431 0.07480 1.12199 D10 -2.61799 -0.00896 0.00000 -0.17129 -0.16850 -2.78650 D11 0.18640 0.00122 0.00000 0.05963 0.05805 0.24445 D12 1.57080 -0.00282 0.00000 -0.11483 -0.11241 1.45838 D13 -1.90799 0.00736 0.00000 0.11608 0.11414 -1.79385 D14 -0.52360 -0.00632 0.00000 -0.15841 -0.15707 -0.68067 D15 2.28080 0.00386 0.00000 0.07251 0.06948 2.35028 D16 1.29102 -0.00275 0.00000 -0.06374 -0.06414 1.22688 D17 -1.85057 -0.00324 0.00000 -0.07638 -0.07666 -1.92724 D18 -0.80338 -0.00292 0.00000 -0.05591 -0.05565 -0.85903 D19 2.33822 -0.00340 0.00000 -0.06856 -0.06817 2.27004 D20 -2.89777 0.00211 0.00000 -0.01007 -0.01011 -2.90788 D21 0.24382 0.00162 0.00000 -0.02271 -0.02263 0.22119 D22 -3.14159 0.00114 0.00000 -0.01630 -0.01985 3.12175 D23 0.00000 0.00325 0.00000 0.02328 0.01973 0.01973 D24 -0.32812 0.00820 0.00000 0.19155 0.19510 -0.13302 D25 2.81347 0.01031 0.00000 0.23114 0.23468 3.04815 D26 0.00000 -0.00082 0.00000 -0.01368 -0.01359 -0.01359 D27 3.14159 -0.00033 0.00000 -0.00442 -0.00433 3.13726 D28 3.14159 -0.00131 0.00000 -0.02633 -0.02642 3.11517 D29 0.00000 -0.00082 0.00000 -0.01707 -0.01716 -0.01716 Item Value Threshold Converged? Maximum Force 0.041997 0.000450 NO RMS Force 0.009781 0.000300 NO Maximum Displacement 0.559521 0.001800 NO RMS Displacement 0.173010 0.001200 NO Predicted change in Energy=-1.696182D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.049067 -0.159591 -0.085725 2 1 0 -1.760123 -1.202845 -0.085900 3 1 0 -3.128893 -0.110128 0.008606 4 6 0 -1.404948 0.540067 1.157370 5 1 0 -1.726891 0.002432 2.042960 6 1 0 -0.327168 0.477129 1.093444 7 6 0 -1.629305 0.415036 -1.431046 8 1 0 -1.522734 1.477587 -1.499562 9 6 0 -1.281441 -0.343974 -2.452745 10 1 0 -1.007662 0.091569 -3.394344 11 1 0 -1.296474 -1.415145 -2.384238 12 6 0 -1.809330 1.996639 1.329988 13 1 0 -2.823966 2.184691 1.627100 14 6 0 -0.991164 3.011526 1.150406 15 1 0 0.033519 2.850305 0.877144 16 1 0 -1.323431 4.023497 1.280201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082529 0.000000 3 H 1.085066 1.753994 0.000000 4 C 1.565150 2.170164 2.171266 0.000000 5 H 2.159016 2.446598 2.473232 1.084881 0.000000 6 H 2.181923 2.503303 3.061275 1.081507 1.756741 7 C 1.521935 2.108097 2.144099 2.601128 3.499783 8 H 2.226277 3.039656 2.715724 2.819947 3.842814 9 C 2.495201 2.562957 3.086424 3.718832 4.530980 10 H 3.477724 3.631460 4.015019 4.590978 5.485390 11 H 2.725064 2.354229 3.284286 4.046925 4.668497 12 C 2.590568 3.499122 2.815273 1.521487 2.119430 13 H 3.004979 3.942276 2.824659 2.222397 2.477654 14 C 3.564149 4.458775 3.952002 2.505868 3.223754 15 H 3.784674 4.535706 4.418073 2.735858 3.545215 16 H 4.459880 5.419556 4.686524 3.486548 4.112608 6 7 8 9 10 6 H 0.000000 7 C 2.841209 0.000000 8 H 3.025553 1.070077 0.000000 9 C 3.763017 1.319459 2.069991 0.000000 10 H 4.555433 2.084612 2.403444 1.072968 0.000000 11 H 4.076092 2.090194 3.033437 1.073465 1.836822 12 C 2.135806 3.187034 2.891004 4.479531 5.156672 13 H 3.071573 3.729766 3.459656 5.041693 5.735418 14 C 2.620554 3.716568 3.107710 4.932173 5.401960 15 H 2.410155 3.744765 3.155156 4.797989 5.190403 16 H 3.688380 4.523872 3.774714 5.745559 6.116465 11 12 13 14 15 11 H 0.000000 12 C 5.069394 0.000000 13 H 5.602043 1.073837 0.000000 14 C 5.672948 1.315918 2.066412 0.000000 15 H 5.531687 2.080842 3.028315 1.072678 0.000000 16 H 6.558023 2.084882 2.398572 1.073003 1.838518 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705304 0.920833 -0.217498 2 1 0 -1.353107 1.584277 0.341127 3 1 0 -0.634312 1.296960 -1.232810 4 6 0 0.720204 0.949118 0.428120 5 1 0 1.059522 1.979546 0.435086 6 1 0 0.664277 0.601782 1.450807 7 6 0 -1.375290 -0.445663 -0.227136 8 1 0 -0.756451 -1.294647 -0.430431 9 6 0 -2.635571 -0.623758 0.120637 10 1 0 -3.084123 -1.597849 0.085859 11 1 0 -3.257012 0.201375 0.412690 12 6 0 1.758469 0.127001 -0.320913 13 1 0 2.076158 0.503078 -1.275254 14 6 0 2.283069 -0.988355 0.139976 15 1 0 2.001098 -1.372878 1.100846 16 1 0 3.010492 -1.536702 -0.427040 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2496885 1.8545691 1.5920872 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.1349771443 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Cope Rearrangement\React_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.003291 -0.004933 -0.006712 Ang= 1.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722855. 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) = -231.689715923 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002340893 0.006144265 -0.001783833 2 1 -0.002511166 -0.002136103 0.003919301 3 1 -0.001053442 0.000475470 0.000600451 4 6 -0.004933855 0.004630095 -0.002608023 5 1 0.001719545 -0.002755826 0.000072107 6 1 0.001275853 -0.001627094 -0.000873207 7 6 0.012210915 -0.006534940 0.007858632 8 1 -0.006998083 0.004233528 -0.000415647 9 6 -0.005933004 0.005893341 0.002138352 10 1 0.002880956 -0.002203693 -0.000492198 11 1 -0.000325745 -0.000839458 -0.002525301 12 6 0.002171079 -0.006109483 -0.004516701 13 1 -0.002718423 -0.001748951 -0.001155928 14 6 -0.002033363 -0.001112278 0.000786579 15 1 0.001513177 0.002791687 -0.000926304 16 1 0.002394663 0.000899440 -0.000078281 ------------------------------------------------------------------- Cartesian Forces: Max 0.012210915 RMS 0.003696711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010059497 RMS 0.003074180 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= -1.33D-02 DEPred=-1.70D-02 R= 7.85D-01 TightC=F SS= 1.41D+00 RLast= 5.27D-01 DXNew= 5.0454D-01 1.5808D+00 Trust test= 7.85D-01 RLast= 5.27D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00247 0.01242 0.01401 Eigenvalues --- 0.02653 0.02682 0.02683 0.02800 0.03783 Eigenvalues --- 0.03979 0.05291 0.05377 0.09440 0.09615 Eigenvalues --- 0.12901 0.13046 0.14685 0.15963 0.15999 Eigenvalues --- 0.16000 0.16000 0.16008 0.20871 0.22010 Eigenvalues --- 0.22045 0.25351 0.27682 0.28519 0.31177 Eigenvalues --- 0.36535 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37540 Eigenvalues --- 0.52489 0.54516 RFO step: Lambda=-5.29273898D-03 EMin= 2.36509863D-03 Quartic linear search produced a step of 0.05459. Iteration 1 RMS(Cart)= 0.07049778 RMS(Int)= 0.00304127 Iteration 2 RMS(Cart)= 0.00358406 RMS(Int)= 0.00122547 Iteration 3 RMS(Cart)= 0.00000914 RMS(Int)= 0.00122543 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00122543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04568 0.00139 0.00129 0.00386 0.00516 2.05084 R2 2.05048 0.00112 0.00155 0.00316 0.00472 2.05520 R3 2.95770 -0.00989 0.00259 -0.03467 -0.03208 2.92563 R4 2.87604 -0.00509 -0.00186 -0.01808 -0.01995 2.85609 R5 2.05013 0.00091 0.00154 0.00260 0.00413 2.05426 R6 2.04375 0.00142 0.00119 0.00394 0.00512 2.04888 R7 2.87519 -0.00608 -0.00191 -0.02157 -0.02348 2.85172 R8 2.02215 0.00353 0.00001 0.00959 0.00959 2.03175 R9 2.49342 -0.00185 -0.00369 -0.00376 -0.00745 2.48597 R10 2.02762 0.00027 0.00031 0.00076 0.00107 2.02869 R11 2.02856 0.00068 0.00036 0.00187 0.00223 2.03079 R12 2.02926 0.00194 0.00040 0.00530 0.00570 2.03495 R13 2.48673 0.00318 -0.00405 0.00568 0.00162 2.48835 R14 2.02707 0.00126 0.00028 0.00344 0.00372 2.03079 R15 2.02768 0.00010 0.00031 0.00029 0.00060 2.02828 A1 1.88554 -0.00193 -0.00137 -0.00639 -0.00805 1.87749 A2 1.89767 0.00046 -0.00071 0.00065 0.00051 1.89819 A3 1.86513 0.00656 -0.00248 0.05432 0.05190 1.91703 A4 1.89666 0.00275 -0.00076 -0.00223 -0.00342 1.89324 A5 1.91146 0.00253 0.00005 0.00177 0.00109 1.91255 A6 2.00400 -0.01006 0.00510 -0.04580 -0.04078 1.96322 A7 1.88040 0.00128 -0.00165 0.00270 0.00143 1.88182 A8 1.91469 0.00143 0.00022 -0.00567 -0.00549 1.90920 A9 1.99180 -0.00893 0.00443 -0.04083 -0.03637 1.95543 A10 1.89140 -0.00167 -0.00105 -0.00497 -0.00637 1.88503 A11 1.87858 0.00447 -0.00175 0.03411 0.03230 1.91087 A12 1.90422 0.00365 -0.00035 0.01645 0.01558 1.91980 A13 2.04764 -0.00439 -0.00255 -0.01902 -0.02694 2.02070 A14 2.14123 0.00473 0.00256 0.02520 0.02231 2.16354 A15 2.08905 -0.00003 0.00233 0.01062 0.00740 2.09644 A16 2.10981 0.00201 0.00084 0.01287 0.01347 2.12328 A17 2.11871 0.00139 0.00133 0.00911 0.01020 2.12891 A18 2.05402 -0.00336 -0.00220 -0.02058 -0.02302 2.03100 A19 2.03775 -0.00347 -0.00309 -0.01963 -0.02280 2.01496 A20 2.16229 0.00248 0.00371 0.01162 0.01525 2.17754 A21 2.08308 0.00099 -0.00062 0.00826 0.00757 2.09064 A22 2.10921 0.00236 0.00081 0.01467 0.01548 2.12469 A23 2.11570 0.00136 0.00116 0.00853 0.00969 2.12539 A24 2.05824 -0.00372 -0.00197 -0.02318 -0.02515 2.03309 D1 -0.98848 0.00146 0.00321 0.03657 0.03985 -0.94863 D2 1.06710 0.00099 0.00109 0.02905 0.03006 1.09715 D3 -3.07336 0.00048 0.00372 0.01708 0.02093 -3.05242 D4 1.05987 0.00095 0.00069 0.02806 0.02865 1.08852 D5 3.11544 0.00047 -0.00143 0.02054 0.01886 3.13430 D6 -1.02501 -0.00004 0.00121 0.00857 0.00974 -1.01527 D7 -3.07631 -0.00070 0.00356 -0.00356 0.00012 -3.07619 D8 -1.02074 -0.00117 0.00144 -0.01108 -0.00967 -1.03041 D9 1.12199 -0.00168 0.00408 -0.02305 -0.01879 1.10320 D10 -2.78650 -0.00099 -0.00920 -0.16588 -0.17380 -2.96029 D11 0.24445 0.00220 0.00317 0.01031 0.01296 0.25742 D12 1.45838 -0.00363 -0.00614 -0.18913 -0.19443 1.26396 D13 -1.79385 -0.00044 0.00623 -0.01294 -0.00767 -1.80152 D14 -0.68067 -0.00200 -0.00857 -0.15479 -0.16279 -0.84346 D15 2.35028 0.00118 0.00379 0.02140 0.02397 2.37425 D16 1.22688 -0.00033 -0.00350 -0.05666 -0.06018 1.16670 D17 -1.92724 0.00009 -0.00418 -0.03303 -0.03738 -1.96461 D18 -0.85903 0.00048 -0.00304 -0.05848 -0.06112 -0.92015 D19 2.27004 0.00090 -0.00372 -0.03484 -0.03832 2.23173 D20 -2.90788 -0.00198 -0.00055 -0.08034 -0.08105 -2.98893 D21 0.22119 -0.00156 -0.00124 -0.05671 -0.05825 0.16294 D22 3.12175 0.00074 -0.00108 -0.01741 -0.01961 3.10214 D23 0.01973 -0.00059 0.00108 -0.05978 -0.05982 -0.04009 D24 -0.13302 0.00375 0.01065 0.16104 0.17281 0.03979 D25 3.04815 0.00241 0.01281 0.11867 0.13260 -3.10244 D26 -0.01359 0.00034 -0.00074 0.00517 0.00433 -0.00926 D27 3.13726 0.00023 -0.00024 0.00165 0.00131 3.13857 D28 3.11517 0.00074 -0.00144 0.02920 0.02786 -3.14016 D29 -0.01716 0.00063 -0.00094 0.02568 0.02484 0.00768 Item Value Threshold Converged? Maximum Force 0.010059 0.000450 NO RMS Force 0.003074 0.000300 NO Maximum Displacement 0.245935 0.001800 NO RMS Displacement 0.069708 0.001200 NO Predicted change in Energy=-3.042065D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.052836 -0.176061 -0.053641 2 1 0 -1.806397 -1.232661 -0.028181 3 1 0 -3.132926 -0.088506 0.038725 4 6 0 -1.398337 0.517338 1.166064 5 1 0 -1.717032 -0.012157 2.060371 6 1 0 -0.319958 0.432273 1.092637 7 6 0 -1.606577 0.423173 -1.367428 8 1 0 -1.644519 1.495896 -1.428917 9 6 0 -1.269639 -0.286960 -2.422307 10 1 0 -0.992007 0.178005 -3.349240 11 1 0 -1.256325 -1.361377 -2.404501 12 6 0 -1.795402 1.969339 1.272397 13 1 0 -2.832955 2.150071 1.496957 14 6 0 -0.976521 2.986159 1.100886 15 1 0 0.064069 2.841972 0.874507 16 1 0 -1.311717 4.002292 1.185331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085257 0.000000 3 H 1.087562 1.753067 0.000000 4 C 1.548177 2.157598 2.155629 0.000000 5 H 2.146782 2.420675 2.469339 1.087068 0.000000 6 H 2.164922 2.497547 3.048726 1.084218 1.756657 7 C 1.511379 2.138994 2.137481 2.543779 3.457097 8 H 2.203077 3.071366 2.622911 2.784260 3.801922 9 C 2.497254 2.629506 3.093203 3.679656 4.513323 10 H 3.480185 3.699005 4.016574 4.546231 5.461292 11 H 2.750626 2.442548 3.333344 4.037161 4.686974 12 C 2.535230 3.456071 2.746934 1.509064 2.133863 13 H 2.902384 3.850032 2.688429 2.198507 2.497588 14 C 3.534264 4.445439 3.902799 2.505445 3.234017 15 H 3.801483 4.573415 4.416674 2.761804 3.567162 16 H 4.420740 5.396485 4.622352 3.486083 4.128652 6 7 8 9 10 6 H 0.000000 7 C 2.776219 0.000000 8 H 3.040393 1.075154 0.000000 9 C 3.711337 1.315517 2.075075 0.000000 10 H 4.499619 2.089349 2.418729 1.073534 0.000000 11 H 4.040289 2.093517 3.044087 1.074646 1.825402 12 C 2.138182 3.065120 2.746636 4.360981 5.021339 13 H 3.070742 3.562427 3.225068 4.872752 5.546509 14 C 2.636945 3.613647 3.011147 4.817896 5.262090 15 H 2.449838 3.697015 3.168115 4.736875 5.104121 16 H 3.706374 4.406088 3.636904 5.604865 5.940515 11 12 13 14 15 11 H 0.000000 12 C 4.990375 0.000000 13 H 5.480639 1.076851 0.000000 14 C 5.591699 1.316778 2.074190 0.000000 15 H 5.492128 2.092233 3.042848 1.074646 0.000000 16 H 6.454371 2.091513 2.417022 1.073319 1.826402 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695488 0.948292 -0.221696 2 1 0 -1.334821 1.650787 0.303220 3 1 0 -0.605045 1.291512 -1.249710 4 6 0 0.709254 0.971636 0.428693 5 1 0 1.056769 2.001652 0.433059 6 1 0 0.634995 0.638645 1.457834 7 6 0 -1.319566 -0.428055 -0.200247 8 1 0 -0.690929 -1.231812 -0.538990 9 6 0 -2.573799 -0.661344 0.120788 10 1 0 -2.988725 -1.650949 0.089266 11 1 0 -3.238169 0.125162 0.428821 12 6 0 1.695330 0.110884 -0.322328 13 1 0 1.948450 0.452772 -1.311596 14 6 0 2.232316 -0.997259 0.144115 15 1 0 2.000972 -1.367767 1.125985 16 1 0 2.928226 -1.574928 -0.433832 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0170722 1.9481810 1.6505847 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8421036562 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Cope Rearrangement\React_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002237 -0.000775 -0.001400 Ang= 0.32 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722972. 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) = -231.691883425 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001369110 0.000445034 -0.000341341 2 1 -0.001089608 0.000297451 -0.000934768 3 1 0.000053104 0.000442670 -0.000612316 4 6 0.001235415 0.000151235 0.001143586 5 1 0.001117452 0.001186242 0.000507792 6 1 -0.000222367 -0.000230982 -0.000088150 7 6 -0.007464993 -0.002018369 -0.000810007 8 1 0.002264029 -0.000511753 0.000861424 9 6 0.002663005 0.000479448 -0.000838775 10 1 -0.000018019 -0.000296303 -0.000212878 11 1 0.000679355 -0.000069752 -0.000029238 12 6 -0.000066770 -0.000420252 0.000830493 13 1 -0.000185571 0.000211823 -0.000145405 14 6 -0.000412632 0.000002587 0.000722922 15 1 -0.000046675 0.000149125 0.000255501 16 1 0.000125166 0.000181797 -0.000308841 ------------------------------------------------------------------- Cartesian Forces: Max 0.007464993 RMS 0.001353259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003503156 RMS 0.000846354 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= -2.17D-03 DEPred=-3.04D-03 R= 7.13D-01 TightC=F SS= 1.41D+00 RLast= 4.32D-01 DXNew= 8.4853D-01 1.2946D+00 Trust test= 7.13D-01 RLast= 4.32D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00238 0.00243 0.01267 0.01952 Eigenvalues --- 0.02652 0.02681 0.02710 0.03066 0.03975 Eigenvalues --- 0.04167 0.05362 0.05440 0.09082 0.09443 Eigenvalues --- 0.12639 0.12867 0.13814 0.15978 0.16000 Eigenvalues --- 0.16000 0.16004 0.16014 0.20339 0.21983 Eigenvalues --- 0.22017 0.25010 0.27503 0.28520 0.32308 Eigenvalues --- 0.36556 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37233 0.37558 Eigenvalues --- 0.52360 0.54524 RFO step: Lambda=-1.18475293D-03 EMin= 2.29500953D-03 Quartic linear search produced a step of -0.14993. Iteration 1 RMS(Cart)= 0.08377127 RMS(Int)= 0.00237588 Iteration 2 RMS(Cart)= 0.00415038 RMS(Int)= 0.00010062 Iteration 3 RMS(Cart)= 0.00000770 RMS(Int)= 0.00010048 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05084 -0.00056 -0.00077 -0.00042 -0.00120 2.04964 R2 2.05520 -0.00007 -0.00071 0.00038 -0.00033 2.05487 R3 2.92563 0.00350 0.00481 -0.00128 0.00353 2.92916 R4 2.85609 -0.00062 0.00299 -0.00687 -0.00388 2.85221 R5 2.05426 -0.00049 -0.00062 -0.00073 -0.00134 2.05292 R6 2.04888 -0.00020 -0.00077 0.00044 -0.00033 2.04854 R7 2.85172 0.00037 0.00352 -0.00506 -0.00154 2.85018 R8 2.03175 -0.00064 -0.00144 0.00153 0.00010 2.03184 R9 2.48597 0.00166 0.00112 0.00245 0.00357 2.48954 R10 2.02869 0.00005 -0.00016 0.00026 0.00010 2.02879 R11 2.03079 0.00008 -0.00033 0.00065 0.00032 2.03110 R12 2.03495 0.00018 -0.00085 0.00194 0.00108 2.03604 R13 2.48835 -0.00004 -0.00024 0.00286 0.00262 2.49097 R14 2.03079 -0.00012 -0.00056 0.00072 0.00016 2.03095 R15 2.02828 0.00011 -0.00009 0.00024 0.00015 2.02843 A1 1.87749 -0.00001 0.00121 -0.00482 -0.00359 1.87390 A2 1.89819 0.00028 -0.00008 0.00386 0.00371 1.90189 A3 1.91703 -0.00121 -0.00778 0.00890 0.00111 1.91814 A4 1.89324 0.00003 0.00051 0.00346 0.00402 1.89726 A5 1.91255 -0.00064 -0.00016 -0.00215 -0.00222 1.91034 A6 1.96322 0.00150 0.00611 -0.00916 -0.00303 1.96019 A7 1.88182 0.00091 -0.00021 0.00668 0.00641 1.88823 A8 1.90920 -0.00043 0.00082 -0.00051 0.00031 1.90951 A9 1.95543 0.00077 0.00545 -0.00988 -0.00444 1.95099 A10 1.88503 -0.00024 0.00096 -0.00611 -0.00510 1.87993 A11 1.91087 -0.00146 -0.00484 -0.00096 -0.00578 1.90510 A12 1.91980 0.00041 -0.00234 0.01073 0.00846 1.92827 A13 2.02070 -0.00104 0.00404 -0.00967 -0.00598 2.01472 A14 2.16354 0.00197 -0.00335 0.01399 0.01029 2.17383 A15 2.09644 -0.00080 -0.00111 -0.00040 -0.00186 2.09458 A16 2.12328 0.00032 -0.00202 0.00528 0.00322 2.12650 A17 2.12891 0.00007 -0.00153 0.00268 0.00112 2.13002 A18 2.03100 -0.00039 0.00345 -0.00797 -0.00456 2.02644 A19 2.01496 -0.00017 0.00342 -0.00566 -0.00223 2.01272 A20 2.17754 0.00071 -0.00229 0.00518 0.00291 2.18045 A21 2.09064 -0.00053 -0.00113 0.00045 -0.00068 2.08997 A22 2.12469 0.00002 -0.00232 0.00447 0.00214 2.12684 A23 2.12539 0.00023 -0.00145 0.00351 0.00206 2.12745 A24 2.03309 -0.00025 0.00377 -0.00796 -0.00419 2.02889 D1 -0.94863 -0.00007 -0.00597 0.08863 0.08264 -0.86599 D2 1.09715 -0.00008 -0.00451 0.08483 0.08033 1.17748 D3 -3.05242 0.00066 -0.00314 0.09146 0.08831 -2.96411 D4 1.08852 0.00009 -0.00430 0.08690 0.08262 1.17114 D5 3.13430 0.00009 -0.00283 0.08310 0.08031 -3.06858 D6 -1.01527 0.00082 -0.00146 0.08973 0.08829 -0.92698 D7 -3.07619 0.00027 -0.00002 0.08068 0.08064 -2.99555 D8 -1.03041 0.00027 0.00145 0.07688 0.07833 -0.95208 D9 1.10320 0.00101 0.00282 0.08351 0.08631 1.18952 D10 -2.96029 0.00001 0.02606 -0.11442 -0.08855 -3.04884 D11 0.25742 -0.00197 -0.00194 -0.17380 -0.17566 0.08175 D12 1.26396 0.00112 0.02915 -0.11255 -0.08352 1.18044 D13 -1.80152 -0.00086 0.00115 -0.17193 -0.17064 -1.97216 D14 -0.84346 0.00053 0.02441 -0.10940 -0.08509 -0.92855 D15 2.37425 -0.00145 -0.00359 -0.16879 -0.17220 2.20204 D16 1.16670 -0.00016 0.00902 -0.10482 -0.09579 1.07091 D17 -1.96461 -0.00023 0.00560 -0.10116 -0.09553 -2.06014 D18 -0.92015 -0.00082 0.00916 -0.10626 -0.09716 -1.01731 D19 2.23173 -0.00090 0.00574 -0.10261 -0.09691 2.13482 D20 -2.98893 0.00010 0.01215 -0.10465 -0.09247 -3.08140 D21 0.16294 0.00003 0.00873 -0.10100 -0.09222 0.07073 D22 3.10214 0.00095 0.00294 0.05103 0.05416 -3.12689 D23 -0.04009 0.00048 0.00897 0.02231 0.03147 -0.00862 D24 0.03979 -0.00110 -0.02591 -0.01046 -0.03656 0.00323 D25 -3.10244 -0.00158 -0.01988 -0.03917 -0.05924 3.12151 D26 -0.00926 -0.00016 -0.00065 -0.00212 -0.00275 -0.01201 D27 3.13857 -0.00020 -0.00020 -0.00438 -0.00456 3.13401 D28 -3.14016 -0.00025 -0.00418 0.00172 -0.00248 3.14055 D29 0.00768 -0.00028 -0.00372 -0.00055 -0.00429 0.00339 Item Value Threshold Converged? Maximum Force 0.003503 0.000450 NO RMS Force 0.000846 0.000300 NO Maximum Displacement 0.247602 0.001800 NO RMS Displacement 0.083479 0.001200 NO Predicted change in Energy=-8.088590D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.108091 -0.152355 -0.066929 2 1 0 -1.920724 -1.220138 -0.033118 3 1 0 -3.178118 -0.006404 0.060176 4 6 0 -1.369943 0.526434 1.115027 5 1 0 -1.612278 -0.017678 2.023535 6 1 0 -0.299399 0.451950 0.961612 7 6 0 -1.680418 0.402234 -1.403938 8 1 0 -1.744057 1.471041 -1.502258 9 6 0 -1.240196 -0.326869 -2.409013 10 1 0 -0.934493 0.115370 -3.338292 11 1 0 -1.146107 -1.395339 -2.340130 12 6 0 -1.780735 1.968552 1.277402 13 1 0 -2.824170 2.129013 1.492662 14 6 0 -0.969995 3.001666 1.163697 15 1 0 0.076450 2.880804 0.950637 16 1 0 -1.316804 4.010514 1.282592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084624 0.000000 3 H 1.087389 1.750112 0.000000 4 C 1.550045 2.161506 2.160121 0.000000 5 H 2.152675 2.402263 2.511326 1.086357 0.000000 6 H 2.166668 2.532599 3.051180 1.084043 1.752679 7 C 1.509327 2.137518 2.133945 2.541064 3.453772 8 H 2.197295 3.071160 2.584681 2.807565 3.829473 9 C 2.503808 2.627912 3.155176 3.628198 4.458870 10 H 3.485804 3.698704 4.074098 4.493400 5.406134 11 H 2.763669 2.439884 3.437976 3.959978 4.599656 12 C 2.532318 3.450333 2.708278 1.508250 2.128426 13 H 2.854773 3.789595 2.595631 2.196734 2.521664 14 C 3.571771 4.489974 3.891278 2.507807 3.204416 15 H 3.873979 4.666283 4.440845 2.768056 3.521947 16 H 4.447114 5.427295 4.592867 3.488512 4.106413 6 7 8 9 10 6 H 0.000000 7 C 2.739620 0.000000 8 H 3.032530 1.075205 0.000000 9 C 3.585076 1.317407 2.075707 0.000000 10 H 4.359565 2.092946 2.421624 1.073588 0.000000 11 H 3.876970 2.095999 3.045604 1.074814 1.823005 12 C 2.143399 3.106928 2.824070 4.376162 5.045299 13 H 3.077178 3.560931 3.251018 4.874771 5.564509 14 C 2.644161 3.722163 3.170063 4.890440 5.347885 15 H 2.457786 3.843686 3.364279 4.828040 5.202360 16 H 3.715039 4.513242 3.793001 5.696201 6.055649 11 12 13 14 15 11 H 0.000000 12 C 4.980467 0.000000 13 H 5.470580 1.077424 0.000000 14 C 5.625075 1.318162 2.075502 0.000000 15 H 5.532558 2.094783 3.045091 1.074732 0.000000 16 H 6.509724 2.094008 2.419986 1.073400 1.824170 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699028 0.939581 -0.253332 2 1 0 -1.346441 1.656905 0.239327 3 1 0 -0.549770 1.284360 -1.273756 4 6 0 0.671870 0.918363 0.469737 5 1 0 1.014647 1.943645 0.576839 6 1 0 0.547948 0.506404 1.464766 7 6 0 -1.357640 -0.418328 -0.272796 8 1 0 -0.754402 -1.218606 -0.662312 9 6 0 -2.578707 -0.662726 0.157120 10 1 0 -2.999948 -1.649973 0.134999 11 1 0 -3.203197 0.108822 0.569370 12 6 0 1.700197 0.130956 -0.303149 13 1 0 1.927570 0.509802 -1.285808 14 6 0 2.302827 -0.956833 0.134006 15 1 0 2.102508 -1.363637 1.108394 16 1 0 3.023976 -1.483806 -0.461336 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1810241 1.8969107 1.6366979 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3744941794 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Cope Rearrangement\React_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.010171 0.000423 -0.004398 Ang= -1.27 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722943. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692558412 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000710986 -0.001536038 -0.000974250 2 1 -0.000280844 -0.000020241 -0.000958620 3 1 -0.000006377 0.000207092 0.000399246 4 6 0.000283905 0.000118490 0.000556618 5 1 -0.000050291 0.000158703 0.000480026 6 1 -0.000234813 0.000360239 -0.000182871 7 6 0.000749981 -0.001016445 -0.000436839 8 1 -0.000362860 -0.000073264 -0.000312379 9 6 0.001695401 0.000982252 0.001583199 10 1 -0.000779567 0.000182003 -0.000105469 11 1 -0.000776318 -0.000050932 0.000023180 12 6 0.001896875 0.002143981 -0.000465827 13 1 0.000239202 0.000071471 0.000039770 14 6 -0.001205082 -0.001224138 0.000295308 15 1 -0.000260164 -0.000273500 -0.000097693 16 1 -0.000198061 -0.000029673 0.000156600 ------------------------------------------------------------------- Cartesian Forces: Max 0.002143981 RMS 0.000753471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002250611 RMS 0.000533093 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= -6.75D-04 DEPred=-8.09D-04 R= 8.34D-01 TightC=F SS= 1.41D+00 RLast= 4.87D-01 DXNew= 1.4270D+00 1.4619D+00 Trust test= 8.34D-01 RLast= 4.87D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00213 0.00239 0.00309 0.01268 0.01878 Eigenvalues --- 0.02681 0.02689 0.02729 0.03236 0.03990 Eigenvalues --- 0.04256 0.05353 0.05471 0.09059 0.09283 Eigenvalues --- 0.12560 0.12848 0.13887 0.15998 0.16000 Eigenvalues --- 0.16000 0.16010 0.16012 0.20126 0.21938 Eigenvalues --- 0.22379 0.25231 0.27514 0.28498 0.31623 Eigenvalues --- 0.36564 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37284 0.37517 Eigenvalues --- 0.53246 0.54491 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.67470088D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01832 -0.01832 Iteration 1 RMS(Cart)= 0.04968564 RMS(Int)= 0.00134226 Iteration 2 RMS(Cart)= 0.00188135 RMS(Int)= 0.00005563 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00005561 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04964 -0.00006 -0.00002 -0.00028 -0.00030 2.04934 R2 2.05487 0.00008 -0.00001 0.00025 0.00024 2.05511 R3 2.92916 0.00140 0.00006 0.00583 0.00590 2.93506 R4 2.85221 -0.00051 -0.00007 -0.00237 -0.00244 2.84977 R5 2.05292 0.00033 -0.00002 0.00079 0.00077 2.05368 R6 2.04854 -0.00023 -0.00001 -0.00063 -0.00064 2.04791 R7 2.85018 0.00052 -0.00003 0.00166 0.00163 2.85181 R8 2.03184 -0.00002 0.00000 -0.00010 -0.00010 2.03174 R9 2.48954 -0.00171 0.00007 -0.00293 -0.00287 2.48667 R10 2.02879 -0.00006 0.00000 -0.00012 -0.00012 2.02866 R11 2.03110 -0.00002 0.00001 0.00001 0.00002 2.03112 R12 2.03604 -0.00021 0.00002 -0.00043 -0.00041 2.03562 R13 2.49097 -0.00225 0.00005 -0.00416 -0.00411 2.48686 R14 2.03095 -0.00020 0.00000 -0.00054 -0.00053 2.03042 R15 2.02843 0.00005 0.00000 0.00018 0.00019 2.02862 A1 1.87390 -0.00021 -0.00007 0.00117 0.00109 1.87499 A2 1.90189 0.00119 0.00007 0.00930 0.00936 1.91125 A3 1.91814 -0.00022 0.00002 -0.00409 -0.00404 1.91409 A4 1.89726 0.00001 0.00007 -0.00094 -0.00088 1.89638 A5 1.91034 0.00073 -0.00004 0.00244 0.00239 1.91273 A6 1.96019 -0.00145 -0.00006 -0.00745 -0.00751 1.95268 A7 1.88823 0.00024 0.00012 0.00615 0.00627 1.89450 A8 1.90951 -0.00025 0.00001 -0.00308 -0.00307 1.90644 A9 1.95099 0.00056 -0.00008 0.00202 0.00193 1.95292 A10 1.87993 0.00016 -0.00009 0.00108 0.00098 1.88091 A11 1.90510 -0.00031 -0.00011 -0.00123 -0.00135 1.90374 A12 1.92827 -0.00040 0.00015 -0.00472 -0.00457 1.92369 A13 2.01472 0.00013 -0.00011 -0.00018 -0.00032 2.01440 A14 2.17383 0.00009 0.00019 0.00175 0.00191 2.17574 A15 2.09458 -0.00022 -0.00003 -0.00166 -0.00172 2.09286 A16 2.12650 -0.00020 0.00006 -0.00061 -0.00081 2.12570 A17 2.13002 -0.00018 0.00002 -0.00072 -0.00096 2.12906 A18 2.02644 0.00040 -0.00008 0.00216 0.00182 2.02826 A19 2.01272 -0.00012 -0.00004 -0.00067 -0.00072 2.01200 A20 2.18045 0.00046 0.00005 0.00267 0.00271 2.18316 A21 2.08997 -0.00034 -0.00001 -0.00192 -0.00194 2.08802 A22 2.12684 -0.00026 0.00004 -0.00142 -0.00138 2.12546 A23 2.12745 -0.00009 0.00004 -0.00029 -0.00025 2.12720 A24 2.02889 0.00035 -0.00008 0.00171 0.00163 2.03052 D1 -0.86599 -0.00034 0.00151 -0.01376 -0.01226 -0.87825 D2 1.17748 -0.00015 0.00147 -0.01070 -0.00924 1.16824 D3 -2.96411 -0.00046 0.00162 -0.01750 -0.01590 -2.98001 D4 1.17114 0.00008 0.00151 -0.00776 -0.00624 1.16490 D5 -3.06858 0.00027 0.00147 -0.00469 -0.00322 -3.07180 D6 -0.92698 -0.00004 0.00162 -0.01149 -0.00988 -0.93686 D7 -2.99555 0.00006 0.00148 -0.01015 -0.00865 -3.00420 D8 -0.95208 0.00026 0.00143 -0.00708 -0.00564 -0.95772 D9 1.18952 -0.00005 0.00158 -0.01388 -0.01230 1.17722 D10 -3.04884 -0.00035 -0.00162 -0.08967 -0.09130 -3.14014 D11 0.08175 -0.00024 -0.00322 -0.09807 -0.10130 -0.01954 D12 1.18044 -0.00040 -0.00153 -0.09013 -0.09166 1.08877 D13 -1.97216 -0.00029 -0.00313 -0.09853 -0.10166 -2.07381 D14 -0.92855 0.00003 -0.00156 -0.08573 -0.08728 -1.01583 D15 2.20204 0.00015 -0.00315 -0.09412 -0.09727 2.10478 D16 1.07091 0.00031 -0.00175 0.01811 0.01635 1.08726 D17 -2.06014 0.00021 -0.00175 0.01021 0.00846 -2.05168 D18 -1.01731 -0.00014 -0.00178 0.00998 0.00820 -1.00911 D19 2.13482 -0.00024 -0.00178 0.00209 0.00031 2.13513 D20 -3.08140 0.00009 -0.00169 0.01223 0.01053 -3.07087 D21 0.07073 -0.00001 -0.00169 0.00433 0.00264 0.07337 D22 -3.12689 -0.00070 0.00099 -0.01973 -0.01873 3.13756 D23 -0.00862 0.00056 0.00058 0.02475 0.02532 0.01671 D24 0.00323 -0.00058 -0.00067 -0.02847 -0.02914 -0.02590 D25 3.12151 0.00068 -0.00109 0.01601 0.01492 3.13643 D26 -0.01201 0.00017 -0.00005 0.00820 0.00815 -0.00387 D27 3.13401 0.00015 -0.00008 0.00731 0.00723 3.14124 D28 3.14055 0.00006 -0.00005 -0.00003 -0.00007 3.14048 D29 0.00339 0.00005 -0.00008 -0.00091 -0.00099 0.00240 Item Value Threshold Converged? Maximum Force 0.002251 0.000450 NO RMS Force 0.000533 0.000300 NO Maximum Displacement 0.217940 0.001800 NO RMS Displacement 0.049933 0.001200 NO Predicted change in Energy=-1.193589D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.137420 -0.158456 -0.065497 2 1 0 -1.955827 -1.227449 -0.047030 3 1 0 -3.204955 -0.006897 0.076233 4 6 0 -1.379394 0.516751 1.110010 5 1 0 -1.613912 -0.019243 2.025850 6 1 0 -0.312143 0.432719 0.941687 7 6 0 -1.719668 0.404385 -1.400735 8 1 0 -1.859386 1.463837 -1.519029 9 6 0 -1.193304 -0.301314 -2.378741 10 1 0 -0.915484 0.147056 -3.313744 11 1 0 -1.034377 -1.360990 -2.294627 12 6 0 -1.769267 1.965516 1.272788 13 1 0 -2.805032 2.139006 1.512505 14 6 0 -0.951604 2.988256 1.141432 15 1 0 0.087757 2.854921 0.903956 16 1 0 -1.285063 4.000696 1.268600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084465 0.000000 3 H 1.087515 1.750789 0.000000 4 C 1.553166 2.171002 2.162308 0.000000 5 H 2.160365 2.423531 2.516461 1.086762 0.000000 6 H 2.166920 2.536812 3.051333 1.083706 1.753363 7 C 1.508033 2.133347 2.134635 2.536189 3.454292 8 H 2.195881 3.069056 2.553131 2.835350 3.850449 9 C 2.502570 2.622221 3.187526 3.588209 4.433610 10 H 3.483902 3.693643 4.093572 4.463350 5.387646 11 H 2.762573 2.432816 3.487973 3.903396 4.560994 12 C 2.537282 3.460021 2.717233 1.509111 2.128498 13 H 2.866030 3.806089 2.612989 2.196851 2.518000 14 C 3.572763 4.493671 3.896560 2.508451 3.204044 15 H 3.869327 4.663299 4.440392 2.768037 3.523513 16 H 4.450266 5.432707 4.600926 3.488828 4.103837 6 7 8 9 10 6 H 0.000000 7 C 2.732923 0.000000 8 H 3.084200 1.075153 0.000000 9 C 3.512904 1.315890 2.073289 0.000000 10 H 4.307473 2.091061 2.417823 1.073523 0.000000 11 H 3.769979 2.094091 3.043327 1.074823 1.823989 12 C 2.140632 3.096338 2.837965 4.336348 5.007197 13 H 3.074368 3.560041 3.246583 4.867712 5.552562 14 C 2.641889 3.705256 3.197808 4.824035 5.284158 15 H 2.455281 3.818837 3.405487 4.730649 5.111558 16 H 3.712668 4.499742 3.812660 5.640816 5.998751 11 12 13 14 15 11 H 0.000000 12 C 4.932763 0.000000 13 H 5.466209 1.077206 0.000000 14 C 5.543401 1.315988 2.072225 0.000000 15 H 5.409623 2.091798 3.041561 1.074451 0.000000 16 H 6.442601 2.091992 2.415716 1.073499 1.824938 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703742 0.958747 -0.261178 2 1 0 -1.365077 1.659558 0.236381 3 1 0 -0.539233 1.326977 -1.271145 4 6 0 0.660196 0.916671 0.480596 5 1 0 1.012892 1.935956 0.613696 6 1 0 0.518350 0.484691 1.464309 7 6 0 -1.354600 -0.400403 -0.318255 8 1 0 -0.774474 -1.170210 -0.794495 9 6 0 -2.536623 -0.685831 0.184656 10 1 0 -2.958325 -1.670564 0.114521 11 1 0 -3.142423 0.056422 0.671803 12 6 0 1.695288 0.133103 -0.288833 13 1 0 1.950345 0.533579 -1.255754 14 6 0 2.278885 -0.968014 0.133992 15 1 0 2.051328 -1.396839 1.092518 16 1 0 3.010194 -1.485210 -0.457697 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0079313 1.9286003 1.6588301 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6502715856 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Cope Rearrangement\React_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006842 0.000528 -0.000588 Ang= -0.79 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692642748 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000470436 -0.000464651 -0.000119743 2 1 0.000229654 0.000084248 0.000378164 3 1 0.000193542 0.000046081 0.000108465 4 6 0.000492264 -0.000132202 -0.000125641 5 1 -0.000237997 -0.000008800 -0.000105125 6 1 -0.000026334 -0.000051699 -0.000171763 7 6 0.000690396 0.001083945 0.000676717 8 1 -0.000269159 -0.000055687 -0.000307770 9 6 -0.001335989 -0.000738341 -0.000966993 10 1 0.000738861 0.000203057 0.000351202 11 1 0.000229495 0.000027191 0.000171497 12 6 -0.000645133 -0.000330783 0.000351953 13 1 -0.000099239 -0.000012958 -0.000055849 14 6 0.000541407 0.000426902 -0.000142410 15 1 0.000032830 -0.000011524 -0.000028497 16 1 -0.000064161 -0.000064777 -0.000014206 ------------------------------------------------------------------- Cartesian Forces: Max 0.001335989 RMS 0.000423009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000767884 RMS 0.000211017 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= -8.43D-05 DEPred=-1.19D-04 R= 7.07D-01 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 2.4000D+00 7.2470D-01 Trust test= 7.07D-01 RLast= 2.42D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00201 0.00242 0.00309 0.01272 0.01900 Eigenvalues --- 0.02681 0.02709 0.03057 0.03560 0.04008 Eigenvalues --- 0.04466 0.05355 0.05411 0.09053 0.09466 Eigenvalues --- 0.12556 0.12791 0.13994 0.15997 0.16000 Eigenvalues --- 0.16002 0.16006 0.16043 0.20483 0.21857 Eigenvalues --- 0.22023 0.24909 0.27549 0.28522 0.31738 Eigenvalues --- 0.36570 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37296 0.37534 Eigenvalues --- 0.53547 0.55045 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-9.56104945D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77213 0.21999 0.00788 Iteration 1 RMS(Cart)= 0.00533648 RMS(Int)= 0.00003420 Iteration 2 RMS(Cart)= 0.00003671 RMS(Int)= 0.00000406 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04934 -0.00004 0.00008 -0.00020 -0.00013 2.04922 R2 2.05511 -0.00017 -0.00005 -0.00032 -0.00037 2.05473 R3 2.93506 -0.00030 -0.00137 0.00112 -0.00026 2.93480 R4 2.84977 0.00028 0.00059 0.00020 0.00079 2.85056 R5 2.05368 -0.00003 -0.00016 0.00014 -0.00002 2.05366 R6 2.04791 0.00000 0.00015 -0.00023 -0.00008 2.04783 R7 2.85181 0.00008 -0.00036 0.00091 0.00055 2.85236 R8 2.03174 0.00001 0.00002 -0.00006 -0.00004 2.03170 R9 2.48667 0.00046 0.00063 -0.00018 0.00044 2.48712 R10 2.02866 -0.00003 0.00003 -0.00011 -0.00008 2.02858 R11 2.03112 0.00002 -0.00001 0.00002 0.00002 2.03114 R12 2.03562 0.00008 0.00009 -0.00002 0.00007 2.03569 R13 2.48686 0.00061 0.00092 -0.00038 0.00053 2.48739 R14 2.03042 0.00004 0.00012 -0.00011 0.00001 2.03043 R15 2.02862 -0.00004 -0.00004 -0.00004 -0.00009 2.02853 A1 1.87499 0.00007 -0.00022 0.00162 0.00140 1.87639 A2 1.91125 -0.00028 -0.00216 0.00009 -0.00207 1.90918 A3 1.91409 0.00032 0.00091 -0.00001 0.00089 1.91499 A4 1.89638 0.00002 0.00017 -0.00046 -0.00029 1.89609 A5 1.91273 0.00016 -0.00053 0.00225 0.00172 1.91445 A6 1.95268 -0.00028 0.00173 -0.00329 -0.00155 1.95113 A7 1.89450 -0.00011 -0.00148 0.00048 -0.00100 1.89350 A8 1.90644 -0.00010 0.00070 -0.00131 -0.00061 1.90583 A9 1.95292 -0.00004 -0.00040 0.00046 0.00006 1.95298 A10 1.88091 0.00012 -0.00018 0.00182 0.00164 1.88255 A11 1.90374 0.00001 0.00035 -0.00099 -0.00063 1.90312 A12 1.92369 0.00012 0.00098 -0.00039 0.00059 1.92428 A13 2.01440 0.00041 0.00012 0.00195 0.00208 2.01648 A14 2.17574 -0.00045 -0.00052 -0.00130 -0.00181 2.17393 A15 2.09286 0.00004 0.00041 -0.00061 -0.00019 2.09266 A16 2.12570 -0.00004 0.00016 -0.00054 -0.00039 2.12531 A17 2.12906 -0.00005 0.00021 -0.00056 -0.00037 2.12869 A18 2.02826 0.00010 -0.00038 0.00132 0.00093 2.02918 A19 2.01200 0.00008 0.00018 0.00021 0.00039 2.01239 A20 2.18316 -0.00022 -0.00064 -0.00011 -0.00075 2.18241 A21 2.08802 0.00014 0.00045 -0.00011 0.00034 2.08837 A22 2.12546 0.00004 0.00030 -0.00036 -0.00006 2.12540 A23 2.12720 -0.00010 0.00004 -0.00066 -0.00062 2.12658 A24 2.03052 0.00006 -0.00034 0.00102 0.00068 2.03121 D1 -0.87825 0.00000 0.00214 -0.00064 0.00151 -0.87674 D2 1.16824 0.00003 0.00147 0.00109 0.00256 1.17080 D3 -2.98001 0.00009 0.00293 -0.00001 0.00292 -2.97709 D4 1.16490 -0.00006 0.00077 0.00109 0.00186 1.16676 D5 -3.07180 -0.00004 0.00010 0.00281 0.00291 -3.06889 D6 -0.93686 0.00003 0.00156 0.00171 0.00327 -0.93359 D7 -3.00420 -0.00003 0.00134 0.00150 0.00283 -3.00137 D8 -0.95772 0.00000 0.00067 0.00322 0.00389 -0.95383 D9 1.17722 0.00006 0.00212 0.00213 0.00424 1.18146 D10 -3.14014 0.00020 0.02150 -0.02022 0.00129 -3.13886 D11 -0.01954 0.00028 0.02447 -0.01788 0.00659 -0.01296 D12 1.08877 -0.00016 0.02155 -0.02350 -0.00196 1.08681 D13 -2.07381 -0.00008 0.02451 -0.02117 0.00334 -2.07047 D14 -1.01583 -0.00011 0.02056 -0.02230 -0.00175 -1.01757 D15 2.10478 -0.00003 0.02352 -0.01997 0.00355 2.10833 D16 1.08726 -0.00005 -0.00297 0.00653 0.00356 1.09082 D17 -2.05168 0.00002 -0.00117 0.00784 0.00667 -2.04501 D18 -1.00911 0.00010 -0.00110 0.00630 0.00519 -1.00392 D19 2.13513 0.00017 0.00069 0.00761 0.00830 2.14344 D20 -3.07087 -0.00012 -0.00167 0.00490 0.00323 -3.06764 D21 0.07337 -0.00005 0.00012 0.00621 0.00634 0.07971 D22 3.13756 0.00068 0.00384 0.01164 0.01549 -3.13013 D23 0.01671 -0.00028 -0.00602 -0.00159 -0.00760 0.00911 D24 -0.02590 0.00077 0.00693 0.01410 0.02103 -0.00487 D25 3.13643 -0.00019 -0.00293 0.00087 -0.00206 3.13437 D26 -0.00387 -0.00002 -0.00183 0.00083 -0.00100 -0.00487 D27 3.14124 -0.00006 -0.00161 -0.00046 -0.00207 3.13917 D28 3.14048 0.00005 0.00004 0.00220 0.00224 -3.14047 D29 0.00240 0.00001 0.00026 0.00091 0.00117 0.00357 Item Value Threshold Converged? Maximum Force 0.000768 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.022884 0.001800 NO RMS Displacement 0.005341 0.001200 NO Predicted change in Energy=-1.919797D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.138898 -0.157170 -0.065858 2 1 0 -1.957677 -1.226147 -0.046670 3 1 0 -3.205806 -0.003629 0.076941 4 6 0 -1.378914 0.515757 1.109513 5 1 0 -1.612942 -0.022290 2.024260 6 1 0 -0.312118 0.432170 0.938383 7 6 0 -1.718428 0.406506 -1.400360 8 1 0 -1.855953 1.466068 -1.520023 9 6 0 -1.196720 -0.302041 -2.379119 10 1 0 -0.903374 0.147934 -3.308541 11 1 0 -1.038436 -1.361648 -2.292830 12 6 0 -1.769401 1.964175 1.276545 13 1 0 -2.803963 2.136707 1.522241 14 6 0 -0.953340 2.987697 1.138645 15 1 0 0.084236 2.854999 0.893121 16 1 0 -1.287345 3.999706 1.267412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084398 0.000000 3 H 1.087317 1.751472 0.000000 4 C 1.553031 2.169321 2.161829 0.000000 5 H 2.159494 2.420096 2.515873 1.086750 0.000000 6 H 2.166321 2.535391 3.050481 1.083663 1.754368 7 C 1.508450 2.134308 2.136100 2.535088 3.452973 8 H 2.197626 3.070691 2.555858 2.836392 3.851780 9 C 2.501972 2.621706 3.187115 3.587833 4.431845 10 H 3.483476 3.693163 4.097029 4.458771 5.382493 11 H 2.760650 2.430761 3.486764 3.900835 4.556447 12 C 2.537455 3.458974 2.715615 1.509402 2.128286 13 H 2.868143 3.806109 2.613697 2.197405 2.516311 14 C 3.570233 4.491118 3.892153 2.508475 3.206152 15 H 3.864600 4.659224 4.434217 2.767614 3.526852 16 H 4.447738 5.430073 4.596130 3.488728 4.105519 6 7 8 9 10 6 H 0.000000 7 C 2.729118 0.000000 8 H 3.081580 1.075130 0.000000 9 C 3.511041 1.316125 2.073366 0.000000 10 H 4.297294 2.091011 2.417371 1.073478 0.000000 11 H 3.766439 2.094101 3.043279 1.074833 1.824486 12 C 2.141277 3.097541 2.841901 4.339076 5.007170 13 H 3.075000 3.565611 3.256356 4.873534 5.559129 14 C 2.642345 3.700602 3.193522 4.822476 5.276762 15 H 2.455452 3.808513 3.393630 4.723908 5.094854 16 H 3.713037 4.495991 3.809519 5.640074 5.993575 11 12 13 14 15 11 H 0.000000 12 C 4.933138 0.000000 13 H 5.469035 1.077242 0.000000 14 C 5.540674 1.316271 2.072712 0.000000 15 H 5.402850 2.092021 3.041945 1.074455 0.000000 16 H 6.440606 2.091853 2.415747 1.073454 1.825290 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702771 0.958287 -0.262463 2 1 0 -1.363408 1.659796 0.234894 3 1 0 -0.535727 1.325725 -1.272088 4 6 0 0.659463 0.916284 0.482159 5 1 0 1.010401 1.936004 0.616473 6 1 0 0.515283 0.482260 1.464584 7 6 0 -1.352959 -0.401725 -0.317642 8 1 0 -0.773912 -1.173351 -0.792197 9 6 0 -2.537808 -0.683546 0.181253 10 1 0 -2.953979 -1.671518 0.125853 11 1 0 -3.141751 0.060328 0.668255 12 6 0 1.697475 0.135541 -0.286779 13 1 0 1.956989 0.540021 -1.250885 14 6 0 2.275919 -0.969849 0.132846 15 1 0 2.042078 -1.403500 1.087686 16 1 0 3.008115 -1.485715 -0.458825 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0073003 1.9299835 1.6594479 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6618494252 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Cope Rearrangement\React_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000268 0.000267 0.000190 Ang= -0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692660274 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000285210 -0.000028057 -0.000148945 2 1 0.000075534 0.000041727 0.000118287 3 1 0.000081307 -0.000021626 0.000018574 4 6 0.000178883 0.000075183 0.000114570 5 1 -0.000022715 -0.000030814 -0.000059822 6 1 -0.000013544 -0.000032029 -0.000012035 7 6 -0.000165724 0.000251314 0.000136253 8 1 0.000019938 -0.000019951 0.000014671 9 6 0.000390048 -0.000113188 -0.000021241 10 1 -0.000104045 -0.000030620 -0.000051658 11 1 -0.000102760 -0.000003703 -0.000046655 12 6 -0.000246981 -0.000229273 -0.000038515 13 1 -0.000020043 -0.000034396 0.000029953 14 6 0.000178129 0.000160626 -0.000098495 15 1 0.000027531 0.000016856 0.000043645 16 1 0.000009651 -0.000002050 0.000001412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390048 RMS 0.000119106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000275503 RMS 0.000065368 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= -1.75D-05 DEPred=-1.92D-05 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 3.38D-02 DXNew= 2.4000D+00 1.0155D-01 Trust test= 9.13D-01 RLast= 3.38D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00242 0.00310 0.01273 0.01904 Eigenvalues --- 0.02679 0.02713 0.02953 0.03967 0.04158 Eigenvalues --- 0.04710 0.05365 0.05401 0.09002 0.09169 Eigenvalues --- 0.12577 0.12830 0.13821 0.15973 0.15998 Eigenvalues --- 0.16001 0.16003 0.16026 0.20191 0.21956 Eigenvalues --- 0.21975 0.24725 0.27585 0.28523 0.31644 Eigenvalues --- 0.36573 0.37198 0.37222 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37295 0.37509 Eigenvalues --- 0.53544 0.54882 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-6.95817396D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85546 0.10877 0.02918 0.00660 Iteration 1 RMS(Cart)= 0.00205018 RMS(Int)= 0.00000346 Iteration 2 RMS(Cart)= 0.00000281 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04922 -0.00003 0.00004 -0.00014 -0.00011 2.04911 R2 2.05473 -0.00008 0.00005 -0.00030 -0.00025 2.05448 R3 2.93480 0.00000 -0.00020 0.00018 -0.00002 2.93478 R4 2.85056 0.00001 0.00000 0.00020 0.00020 2.85076 R5 2.05366 -0.00003 -0.00002 -0.00010 -0.00012 2.05354 R6 2.04783 -0.00001 0.00004 -0.00009 -0.00006 2.04777 R7 2.85236 -0.00008 -0.00013 0.00001 -0.00011 2.85224 R8 2.03170 -0.00002 0.00001 -0.00009 -0.00008 2.03162 R9 2.48712 0.00024 0.00001 0.00052 0.00053 2.48765 R10 2.02858 0.00000 0.00002 -0.00002 -0.00001 2.02857 R11 2.03114 -0.00002 -0.00001 -0.00004 -0.00005 2.03109 R12 2.03569 0.00002 0.00000 0.00003 0.00003 2.03573 R13 2.48739 0.00028 0.00005 0.00053 0.00058 2.48797 R14 2.03043 0.00001 0.00002 0.00001 0.00002 2.03045 R15 2.02853 0.00000 0.00000 -0.00003 -0.00003 2.02851 A1 1.87639 0.00001 -0.00022 0.00061 0.00039 1.87678 A2 1.90918 -0.00010 -0.00006 -0.00125 -0.00131 1.90787 A3 1.91499 0.00010 0.00001 0.00045 0.00045 1.91544 A4 1.89609 0.00003 0.00005 0.00015 0.00020 1.89629 A5 1.91445 0.00004 -0.00032 0.00097 0.00065 1.91510 A6 1.95113 -0.00007 0.00051 -0.00088 -0.00036 1.95077 A7 1.89350 -0.00002 -0.00012 -0.00042 -0.00054 1.89296 A8 1.90583 0.00003 0.00020 -0.00012 0.00007 1.90590 A9 1.95298 -0.00013 -0.00005 -0.00051 -0.00055 1.95243 A10 1.88255 -0.00001 -0.00024 0.00051 0.00027 1.88283 A11 1.90312 0.00008 0.00018 0.00007 0.00024 1.90336 A12 1.92428 0.00006 0.00002 0.00049 0.00051 1.92479 A13 2.01648 0.00003 -0.00025 0.00064 0.00040 2.01688 A14 2.17393 -0.00008 0.00012 -0.00066 -0.00052 2.17341 A15 2.09266 0.00004 0.00010 0.00001 0.00013 2.09279 A16 2.12531 0.00002 0.00006 -0.00006 0.00001 2.12532 A17 2.12869 0.00000 0.00008 -0.00017 -0.00008 2.12861 A18 2.02918 -0.00001 -0.00017 0.00023 0.00007 2.02925 A19 2.01239 -0.00001 -0.00002 0.00008 0.00006 2.01245 A20 2.18241 -0.00006 -0.00001 -0.00040 -0.00041 2.18200 A21 2.08837 0.00007 0.00002 0.00033 0.00035 2.08872 A22 2.12540 0.00002 0.00004 0.00003 0.00008 2.12547 A23 2.12658 0.00000 0.00008 -0.00019 -0.00010 2.12648 A24 2.03121 -0.00002 -0.00013 0.00015 0.00002 2.03123 D1 -0.87674 0.00001 -0.00032 0.00039 0.00006 -0.87668 D2 1.17080 0.00000 -0.00057 0.00070 0.00013 1.17093 D3 -2.97709 0.00001 -0.00044 0.00090 0.00046 -2.97663 D4 1.16676 -0.00002 -0.00059 0.00051 -0.00008 1.16667 D5 -3.06889 -0.00002 -0.00084 0.00082 -0.00002 -3.06891 D6 -0.93359 -0.00001 -0.00070 0.00102 0.00031 -0.93328 D7 -3.00137 0.00000 -0.00063 0.00127 0.00063 -3.00074 D8 -0.95383 0.00000 -0.00088 0.00157 0.00070 -0.95313 D9 1.18146 0.00001 -0.00074 0.00177 0.00103 1.18249 D10 -3.13886 0.00008 0.00366 -0.00059 0.00308 -3.13578 D11 -0.01296 0.00007 0.00383 -0.00062 0.00321 -0.00975 D12 1.08681 -0.00002 0.00411 -0.00217 0.00194 1.08876 D13 -2.07047 -0.00003 0.00428 -0.00221 0.00207 -2.06840 D14 -1.01757 -0.00003 0.00394 -0.00245 0.00149 -1.01609 D15 2.10833 -0.00004 0.00410 -0.00249 0.00162 2.10994 D16 1.09082 -0.00001 -0.00047 -0.00143 -0.00190 1.08892 D17 -2.04501 -0.00002 -0.00064 -0.00158 -0.00221 -2.04723 D18 -1.00392 0.00004 -0.00040 -0.00063 -0.00104 -1.00495 D19 2.14344 0.00004 -0.00057 -0.00078 -0.00135 2.14209 D20 -3.06764 -0.00003 -0.00023 -0.00159 -0.00182 -3.06947 D21 0.07971 -0.00003 -0.00040 -0.00173 -0.00214 0.07757 D22 -3.13013 -0.00010 -0.00193 -0.00021 -0.00214 -3.13227 D23 0.00911 0.00010 -0.00001 0.00260 0.00258 0.01169 D24 -0.00487 -0.00011 -0.00176 -0.00025 -0.00200 -0.00688 D25 3.13437 0.00009 0.00016 0.00256 0.00272 3.13709 D26 -0.00487 -0.00004 -0.00013 -0.00111 -0.00123 -0.00610 D27 3.13917 0.00001 0.00007 0.00008 0.00015 3.13932 D28 -3.14047 -0.00004 -0.00030 -0.00125 -0.00156 3.14116 D29 0.00357 0.00000 -0.00010 -0.00007 -0.00017 0.00339 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.008362 0.001800 NO RMS Displacement 0.002050 0.001200 NO Predicted change in Energy=-1.154487D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.138317 -0.156842 -0.066020 2 1 0 -1.956048 -1.225563 -0.045701 3 1 0 -3.205145 -0.003789 0.076869 4 6 0 -1.378245 0.516265 1.109176 5 1 0 -1.612252 -0.022191 2.023613 6 1 0 -0.311484 0.433062 0.937839 7 6 0 -1.717288 0.406727 -1.400511 8 1 0 -1.853031 1.466479 -1.520129 9 6 0 -1.197000 -0.303002 -2.379546 10 1 0 -0.904804 0.146035 -3.309781 11 1 0 -1.042861 -1.363255 -2.294009 12 6 0 -1.769996 1.964301 1.276017 13 1 0 -2.805068 2.136102 1.520146 14 6 0 -0.953765 2.988320 1.139884 15 1 0 0.084571 2.855996 0.897337 16 1 0 -1.288346 4.000148 1.268475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084342 0.000000 3 H 1.087183 1.751571 0.000000 4 C 1.553019 2.168309 2.161869 0.000000 5 H 2.159038 2.418339 2.515444 1.086688 0.000000 6 H 2.166342 2.534360 3.050473 1.083632 1.754469 7 C 1.508556 2.134686 2.136561 2.534852 3.452482 8 H 2.197952 3.071097 2.557402 2.835767 3.851263 9 C 2.501968 2.621851 3.186872 3.588207 4.431603 10 H 3.483572 3.693319 4.096757 4.459641 5.382739 11 H 2.760325 2.430588 3.484923 3.902147 4.556811 12 C 2.536922 3.457859 2.714956 1.509342 2.128365 13 H 2.866718 3.804406 2.611942 2.197405 2.516847 14 C 3.570632 4.490768 3.892484 2.508422 3.205895 15 H 3.866068 4.659675 4.435512 2.767498 3.525858 16 H 4.447909 5.429635 4.596255 3.488681 4.105407 6 7 8 9 10 6 H 0.000000 7 C 2.728527 0.000000 8 H 3.079923 1.075086 0.000000 9 C 3.511548 1.316406 2.073653 0.000000 10 H 4.298452 2.091268 2.417759 1.073475 0.000000 11 H 3.769153 2.094285 3.043462 1.074808 1.824502 12 C 2.141569 3.097195 2.841330 4.339600 5.008412 13 H 3.075286 3.564301 3.255463 4.872649 5.558737 14 C 2.642479 3.701513 3.193799 4.824765 5.280199 15 H 2.455424 3.811262 3.395467 4.728599 5.101234 16 H 3.713177 4.496683 3.809811 5.642119 5.996809 11 12 13 14 15 11 H 0.000000 12 C 4.934212 0.000000 13 H 5.467966 1.077259 0.000000 14 C 5.543986 1.316579 2.073209 0.000000 15 H 5.409055 2.092352 3.042392 1.074468 0.000000 16 H 6.443420 2.092060 2.416289 1.073441 1.825302 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702782 0.957708 -0.262518 2 1 0 -1.362437 1.659459 0.235678 3 1 0 -0.535973 1.325153 -1.272035 4 6 0 0.659410 0.915857 0.482164 5 1 0 1.009743 1.935757 0.616188 6 1 0 0.515319 0.481805 1.464556 7 6 0 -1.352870 -0.402511 -0.316656 8 1 0 -0.773503 -1.175015 -0.789288 9 6 0 -2.538732 -0.683077 0.181280 10 1 0 -2.956070 -1.670519 0.125282 11 1 0 -3.143918 0.062435 0.664162 12 6 0 1.697092 0.135543 -0.287537 13 1 0 1.954912 0.539440 -1.252360 14 6 0 2.277312 -0.968975 0.132898 15 1 0 2.046032 -1.401028 1.089099 16 1 0 3.009310 -1.484759 -0.459065 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0133079 1.9289116 1.6589397 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6518306975 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Cope Rearrangement\React_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000165 -0.000032 -0.000059 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692661034 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008493 -0.000005136 -0.000104991 2 1 -0.000004679 -0.000016341 -0.000030332 3 1 0.000012852 0.000003220 0.000000286 4 6 -0.000028649 0.000107051 0.000098418 5 1 0.000006598 -0.000017242 0.000017802 6 1 -0.000008532 -0.000004154 -0.000000066 7 6 -0.000024651 -0.000122815 -0.000091464 8 1 0.000033190 0.000002974 0.000039455 9 6 -0.000104309 0.000067586 0.000082082 10 1 0.000018480 -0.000003880 -0.000001641 11 1 0.000039343 0.000012222 0.000011096 12 6 0.000154072 0.000074192 -0.000027986 13 1 0.000004101 -0.000008232 -0.000013450 14 6 -0.000101389 -0.000105061 0.000057819 15 1 -0.000011155 0.000003824 -0.000024553 16 1 0.000006234 0.000011793 -0.000012477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154072 RMS 0.000054455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000137625 RMS 0.000031563 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= -7.61D-07 DEPred=-1.15D-06 R= 6.59D-01 TightC=F SS= 1.41D+00 RLast= 9.28D-03 DXNew= 2.4000D+00 2.7848D-02 Trust test= 6.59D-01 RLast= 9.28D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00206 0.00242 0.00322 0.01272 0.01877 Eigenvalues --- 0.02682 0.02764 0.03124 0.03938 0.04471 Eigenvalues --- 0.05173 0.05369 0.05413 0.08784 0.09066 Eigenvalues --- 0.12597 0.12748 0.14209 0.15930 0.15999 Eigenvalues --- 0.16001 0.16005 0.16069 0.20487 0.21864 Eigenvalues --- 0.21952 0.24040 0.27585 0.28558 0.32199 Eigenvalues --- 0.36492 0.37116 0.37218 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37232 0.37339 0.37554 Eigenvalues --- 0.53951 0.59560 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.29298823D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.71528 0.25396 0.02735 0.00156 0.00185 Iteration 1 RMS(Cart)= 0.00130293 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04911 0.00001 0.00004 0.00002 0.00006 2.04917 R2 2.05448 -0.00001 0.00008 -0.00009 0.00000 2.05447 R3 2.93478 0.00011 -0.00001 0.00034 0.00033 2.93511 R4 2.85076 -0.00006 -0.00007 -0.00014 -0.00021 2.85055 R5 2.05354 0.00002 0.00003 0.00004 0.00007 2.05362 R6 2.04777 -0.00001 0.00002 -0.00001 0.00002 2.04778 R7 2.85224 -0.00004 0.00001 -0.00020 -0.00018 2.85206 R8 2.03162 -0.00001 0.00003 -0.00004 -0.00001 2.03160 R9 2.48765 -0.00013 -0.00016 -0.00006 -0.00022 2.48743 R10 2.02857 0.00000 0.00000 0.00001 0.00002 2.02859 R11 2.03109 -0.00001 0.00001 -0.00002 0.00000 2.03109 R12 2.03573 -0.00001 -0.00001 0.00002 0.00000 2.03573 R13 2.48797 -0.00014 -0.00017 -0.00006 -0.00023 2.48774 R14 2.03045 -0.00001 -0.00001 0.00001 0.00000 2.03045 R15 2.02851 0.00001 0.00001 0.00001 0.00002 2.02853 A1 1.87678 0.00000 -0.00015 0.00015 0.00000 1.87678 A2 1.90787 0.00003 0.00040 -0.00033 0.00007 1.90794 A3 1.91544 -0.00002 -0.00014 0.00011 -0.00003 1.91541 A4 1.89629 -0.00001 -0.00005 -0.00004 -0.00009 1.89620 A5 1.91510 0.00000 -0.00024 0.00020 -0.00004 1.91506 A6 1.95077 0.00001 0.00018 -0.00009 0.00010 1.95086 A7 1.89296 0.00001 0.00015 -0.00012 0.00003 1.89299 A8 1.90590 -0.00001 0.00001 -0.00016 -0.00015 1.90576 A9 1.95243 0.00000 0.00016 -0.00010 0.00005 1.95248 A10 1.88283 0.00000 -0.00012 0.00006 -0.00006 1.88277 A11 1.90336 0.00001 -0.00003 0.00022 0.00018 1.90354 A12 1.92479 -0.00001 -0.00016 0.00011 -0.00005 1.92474 A13 2.01688 -0.00004 -0.00017 -0.00008 -0.00024 2.01665 A14 2.17341 0.00002 0.00018 -0.00008 0.00010 2.17351 A15 2.09279 0.00001 -0.00002 0.00014 0.00012 2.09291 A16 2.12532 0.00001 0.00001 0.00008 0.00009 2.12540 A17 2.12861 0.00000 0.00004 0.00000 0.00004 2.12865 A18 2.02925 -0.00001 -0.00005 -0.00008 -0.00012 2.02913 A19 2.01245 -0.00003 -0.00002 -0.00018 -0.00020 2.01226 A20 2.18200 0.00004 0.00013 0.00007 0.00020 2.18220 A21 2.08872 -0.00001 -0.00010 0.00010 0.00000 2.08872 A22 2.12547 -0.00001 -0.00002 0.00004 0.00002 2.12550 A23 2.12648 0.00002 0.00005 0.00006 0.00010 2.12658 A24 2.03123 -0.00001 -0.00003 -0.00009 -0.00012 2.03111 D1 -0.87668 0.00000 -0.00018 -0.00107 -0.00125 -0.87793 D2 1.17093 -0.00001 -0.00023 -0.00116 -0.00139 1.16954 D3 -2.97663 -0.00002 -0.00033 -0.00119 -0.00152 -2.97815 D4 1.16667 0.00001 -0.00016 -0.00110 -0.00126 1.16541 D5 -3.06891 0.00000 -0.00022 -0.00118 -0.00140 -3.07031 D6 -0.93328 -0.00001 -0.00032 -0.00122 -0.00154 -0.93482 D7 -3.00074 0.00000 -0.00039 -0.00093 -0.00132 -3.00206 D8 -0.95313 -0.00001 -0.00044 -0.00101 -0.00146 -0.95459 D9 1.18249 -0.00002 -0.00054 -0.00105 -0.00159 1.18090 D10 -3.13578 0.00000 -0.00044 0.00077 0.00033 -3.13545 D11 -0.00975 -0.00002 -0.00045 -0.00025 -0.00070 -0.01044 D12 1.08876 0.00001 -0.00003 0.00040 0.00038 1.08913 D13 -2.06840 -0.00001 -0.00003 -0.00062 -0.00065 -2.06905 D14 -1.01609 0.00002 0.00008 0.00038 0.00046 -1.01563 D15 2.10994 0.00000 0.00008 -0.00065 -0.00057 2.10938 D16 1.08892 0.00001 0.00055 0.00030 0.00085 1.08977 D17 -2.04723 0.00002 0.00057 0.00071 0.00128 -2.04594 D18 -1.00495 -0.00001 0.00029 0.00038 0.00067 -1.00429 D19 2.14209 0.00000 0.00031 0.00079 0.00110 2.14319 D20 -3.06947 0.00000 0.00055 0.00011 0.00066 -3.06880 D21 0.07757 0.00000 0.00057 0.00052 0.00109 0.07867 D22 -3.13227 0.00003 0.00010 0.00069 0.00079 -3.13148 D23 0.01169 -0.00002 -0.00065 0.00070 0.00005 0.01174 D24 -0.00688 0.00000 0.00009 -0.00037 -0.00028 -0.00716 D25 3.13709 -0.00005 -0.00065 -0.00037 -0.00102 3.13607 D26 -0.00610 0.00002 0.00036 -0.00014 0.00022 -0.00588 D27 3.13932 -0.00001 0.00000 -0.00049 -0.00049 3.13883 D28 3.14116 0.00003 0.00038 0.00029 0.00067 -3.14136 D29 0.00339 -0.00001 0.00002 -0.00007 -0.00004 0.00335 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.004078 0.001800 NO RMS Displacement 0.001303 0.001200 NO Predicted change in Energy=-1.988422D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.138490 -0.157284 -0.065805 2 1 0 -1.955617 -1.225940 -0.045941 3 1 0 -3.205390 -0.004887 0.077238 4 6 0 -1.378735 0.515925 1.109768 5 1 0 -1.613410 -0.022230 2.024259 6 1 0 -0.311929 0.432112 0.938957 7 6 0 -1.718000 0.406966 -1.400054 8 1 0 -1.854139 1.466746 -1.518907 9 6 0 -1.196816 -0.301816 -2.379144 10 1 0 -0.904383 0.147860 -3.309007 11 1 0 -1.041444 -1.361913 -2.293929 12 6 0 -1.769721 1.964153 1.275856 13 1 0 -2.804704 2.136387 1.520067 14 6 0 -0.953389 2.987787 1.138622 15 1 0 0.084733 2.855082 0.895363 16 1 0 -1.287646 3.999847 1.266317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084372 0.000000 3 H 1.087181 1.751592 0.000000 4 C 1.553194 2.168536 2.161951 0.000000 5 H 2.159240 2.419039 2.515073 1.086728 0.000000 6 H 2.166394 2.533944 3.050516 1.083640 1.754469 7 C 1.508446 2.134587 2.136432 2.534991 3.452689 8 H 2.197688 3.070909 2.557198 2.835490 3.850848 9 C 2.501835 2.621759 3.186903 3.588078 4.431893 10 H 3.483460 3.693239 4.096904 4.459378 5.382878 11 H 2.760286 2.430566 3.485200 3.901948 4.557263 12 C 2.537033 3.458091 2.715685 1.509244 2.128440 13 H 2.867012 3.805072 2.612922 2.197187 2.516549 14 C 3.570235 4.490339 3.892832 2.508356 3.206272 15 H 3.865348 4.658736 4.435500 2.767555 3.526616 16 H 4.447496 5.429277 4.596688 3.488627 4.105813 6 7 8 9 10 6 H 0.000000 7 C 2.729220 0.000000 8 H 3.080581 1.075079 0.000000 9 C 3.511619 1.316291 2.073618 0.000000 10 H 4.298488 2.091222 2.417840 1.073485 0.000000 11 H 3.768590 2.094200 3.043426 1.074806 1.824441 12 C 2.141450 3.096449 2.839937 4.338416 5.006864 13 H 3.075089 3.563556 3.253822 4.871754 5.557465 14 C 2.642501 3.700019 3.191767 4.822387 5.277213 15 H 2.455611 3.809469 3.393435 4.725544 5.097462 16 H 3.713209 4.494834 3.807229 5.639321 5.993186 11 12 13 14 15 11 H 0.000000 12 C 4.933200 0.000000 13 H 5.467519 1.077262 0.000000 14 C 5.541665 1.316457 2.073101 0.000000 15 H 5.405821 2.092255 3.042306 1.074469 0.000000 16 H 6.440841 2.092018 2.416265 1.073452 1.825245 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702892 0.958215 -0.262376 2 1 0 -1.362763 1.659443 0.236335 3 1 0 -0.536441 1.326264 -1.271730 4 6 0 0.659693 0.916549 0.481960 5 1 0 1.010293 1.936490 0.615285 6 1 0 0.515668 0.483209 1.464686 7 6 0 -1.352451 -0.402109 -0.317163 8 1 0 -0.772565 -1.174040 -0.790078 9 6 0 -2.537694 -0.683661 0.181383 10 1 0 -2.954381 -1.671395 0.125492 11 1 0 -3.142910 0.061112 0.665363 12 6 0 1.696854 0.135335 -0.287339 13 1 0 1.954969 0.538957 -1.252201 14 6 0 2.275962 -0.969654 0.133008 15 1 0 2.043931 -1.401806 1.088984 16 1 0 3.007365 -1.486282 -0.458976 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0072312 1.9302979 1.6596344 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6659975169 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Cope Rearrangement\React_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 -0.000005 0.000030 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692661207 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031759 -0.000026467 -0.000020253 2 1 -0.000006205 0.000005382 -0.000003494 3 1 0.000007127 0.000001718 0.000006579 4 6 0.000026804 0.000014456 0.000034555 5 1 0.000002001 0.000000893 -0.000014011 6 1 -0.000007276 -0.000005465 -0.000003223 7 6 0.000020986 0.000014454 0.000030000 8 1 0.000001035 -0.000002356 -0.000004647 9 6 -0.000003265 -0.000009920 -0.000027328 10 1 -0.000007542 -0.000001605 -0.000001903 11 1 0.000011116 0.000002231 0.000006451 12 6 -0.000027040 -0.000017219 -0.000008658 13 1 0.000004648 0.000006795 0.000005880 14 6 0.000009379 0.000020687 -0.000008639 15 1 -0.000001260 -0.000002538 0.000003043 16 1 0.000001251 -0.000001046 0.000005649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034555 RMS 0.000013864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000022388 RMS 0.000006693 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= -1.73D-07 DEPred=-1.99D-07 R= 8.68D-01 Trust test= 8.68D-01 RLast= 5.34D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00208 0.00248 0.00344 0.01306 0.02154 Eigenvalues --- 0.02733 0.02809 0.02942 0.03926 0.04489 Eigenvalues --- 0.05160 0.05357 0.05393 0.08480 0.09039 Eigenvalues --- 0.12601 0.12969 0.14404 0.15952 0.16000 Eigenvalues --- 0.16001 0.16009 0.16103 0.20462 0.21754 Eigenvalues --- 0.22042 0.23168 0.27892 0.28558 0.31534 Eigenvalues --- 0.36427 0.37171 0.37215 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37374 0.37574 Eigenvalues --- 0.54002 0.60923 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.73054236D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.78060 0.15548 0.06234 0.00380 -0.00221 Iteration 1 RMS(Cart)= 0.00039798 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04917 -0.00001 -0.00001 -0.00001 -0.00002 2.04915 R2 2.05447 -0.00001 0.00002 -0.00004 -0.00003 2.05445 R3 2.93511 0.00002 -0.00006 0.00015 0.00010 2.93521 R4 2.85055 0.00000 0.00003 -0.00002 0.00000 2.85055 R5 2.05362 -0.00001 -0.00001 -0.00002 -0.00003 2.05359 R6 2.04778 -0.00001 0.00000 -0.00002 -0.00002 2.04776 R7 2.85206 0.00001 0.00005 -0.00003 0.00002 2.85208 R8 2.03160 0.00000 0.00001 -0.00002 -0.00001 2.03160 R9 2.48743 0.00002 0.00001 0.00002 0.00003 2.48746 R10 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R11 2.03109 0.00000 0.00000 -0.00001 0.00000 2.03109 R12 2.03573 0.00000 0.00000 0.00000 -0.00001 2.03572 R13 2.48774 0.00002 0.00000 0.00002 0.00003 2.48777 R14 2.03045 0.00000 0.00000 0.00000 -0.00001 2.03045 R15 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 A1 1.87678 0.00000 -0.00002 0.00003 0.00001 1.87679 A2 1.90794 0.00001 0.00009 -0.00005 0.00004 1.90799 A3 1.91541 0.00000 -0.00003 0.00001 -0.00002 1.91539 A4 1.89620 0.00000 0.00001 -0.00005 -0.00004 1.89615 A5 1.91506 0.00001 -0.00003 0.00009 0.00006 1.91512 A6 1.95086 -0.00001 -0.00001 -0.00004 -0.00005 1.95081 A7 1.89299 0.00000 0.00004 -0.00008 -0.00003 1.89296 A8 1.90576 -0.00001 0.00002 -0.00008 -0.00006 1.90570 A9 1.95248 0.00000 0.00003 -0.00004 -0.00001 1.95247 A10 1.88277 0.00000 0.00000 0.00001 0.00000 1.88277 A11 1.90354 0.00000 -0.00006 0.00009 0.00004 1.90358 A12 1.92474 0.00001 -0.00003 0.00009 0.00006 1.92480 A13 2.01665 0.00000 0.00002 0.00000 0.00002 2.01667 A14 2.17351 0.00000 0.00002 -0.00002 0.00000 2.17351 A15 2.09291 -0.00001 -0.00004 0.00002 -0.00002 2.09289 A16 2.12540 0.00000 -0.00002 0.00003 0.00001 2.12541 A17 2.12865 0.00000 0.00000 -0.00002 -0.00002 2.12863 A18 2.02913 0.00000 0.00002 -0.00001 0.00001 2.02915 A19 2.01226 0.00001 0.00004 0.00000 0.00004 2.01230 A20 2.18220 0.00000 -0.00001 0.00000 -0.00001 2.18219 A21 2.08872 -0.00001 -0.00003 0.00000 -0.00003 2.08869 A22 2.12550 0.00000 -0.00001 -0.00001 -0.00002 2.12547 A23 2.12658 0.00000 -0.00002 0.00002 0.00001 2.12659 A24 2.03111 0.00000 0.00003 -0.00001 0.00001 2.03112 D1 -0.87793 0.00000 0.00024 0.00020 0.00044 -0.87748 D2 1.16954 0.00000 0.00027 0.00013 0.00040 1.16994 D3 -2.97815 0.00000 0.00026 0.00016 0.00043 -2.97773 D4 1.16541 0.00000 0.00027 0.00019 0.00046 1.16587 D5 -3.07031 0.00000 0.00030 0.00011 0.00041 -3.06990 D6 -0.93482 0.00000 0.00029 0.00015 0.00044 -0.93438 D7 -3.00206 0.00001 0.00023 0.00024 0.00047 -3.00159 D8 -0.95459 0.00000 0.00026 0.00017 0.00042 -0.95417 D9 1.18090 0.00001 0.00025 0.00020 0.00045 1.18135 D10 -3.13545 0.00000 -0.00047 -0.00007 -0.00054 -3.13599 D11 -0.01044 0.00000 -0.00029 0.00000 -0.00029 -0.01073 D12 1.08913 -0.00001 -0.00041 -0.00017 -0.00058 1.08855 D13 -2.06905 0.00000 -0.00022 -0.00010 -0.00032 -2.06937 D14 -1.01563 0.00000 -0.00039 -0.00015 -0.00053 -1.01616 D15 2.10938 0.00000 -0.00020 -0.00007 -0.00027 2.10910 D16 1.08977 0.00000 -0.00004 0.00055 0.00051 1.09028 D17 -2.04594 0.00000 -0.00013 0.00039 0.00026 -2.04569 D18 -1.00429 0.00001 -0.00007 0.00060 0.00053 -1.00375 D19 2.14319 0.00000 -0.00017 0.00044 0.00028 2.14346 D20 -3.06880 0.00000 -0.00001 0.00048 0.00047 -3.06833 D21 0.07867 0.00000 -0.00011 0.00032 0.00021 0.07888 D22 -3.13148 -0.00001 -0.00010 -0.00024 -0.00034 -3.13183 D23 0.01174 -0.00001 -0.00011 -0.00042 -0.00053 0.01121 D24 -0.00716 0.00000 0.00009 -0.00017 -0.00008 -0.00723 D25 3.13607 -0.00001 0.00009 -0.00035 -0.00026 3.13580 D26 -0.00588 0.00000 0.00005 0.00006 0.00011 -0.00577 D27 3.13883 0.00001 0.00012 0.00013 0.00025 3.13908 D28 -3.14136 0.00000 -0.00005 -0.00010 -0.00015 -3.14151 D29 0.00335 0.00000 0.00002 -0.00003 -0.00001 0.00334 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001684 0.001800 YES RMS Displacement 0.000398 0.001200 YES Predicted change in Energy=-2.160968D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0844 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0872 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5532 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5084 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0867 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0836 -DE/DX = 0.0 ! ! R7 R(4,12) 1.5092 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0751 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3163 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0735 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0748 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0773 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0745 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.5317 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.317 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.7448 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6442 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.7247 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.7763 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.4601 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.1917 -DE/DX = 0.0 ! ! A9 A(1,4,12) 111.8688 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.8746 -DE/DX = 0.0 ! ! A11 A(5,4,12) 109.0648 -DE/DX = 0.0 ! ! A12 A(6,4,12) 110.2795 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.5453 -DE/DX = 0.0 ! ! A14 A(1,7,9) 124.533 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.9149 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.7767 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.9625 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.2608 -DE/DX = 0.0 ! ! A19 A(4,12,13) 115.2937 -DE/DX = 0.0 ! ! A20 A(4,12,14) 125.0308 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6746 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.7819 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8439 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3739 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -50.3014 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 67.0097 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) -170.6357 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 66.7731 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -175.9158 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) -53.5611 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -172.0051 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -54.694 -DE/DX = 0.0 ! ! D9 D(7,1,4,12) 67.6606 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -179.648 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -0.5984 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 62.4027 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -118.5478 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -58.1911 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 120.8584 -DE/DX = 0.0 ! ! D16 D(1,4,12,13) 62.4394 -DE/DX = 0.0 ! ! D17 D(1,4,12,14) -117.2239 -DE/DX = 0.0 ! ! D18 D(5,4,12,13) -57.5413 -DE/DX = 0.0 ! ! D19 D(5,4,12,14) 122.7955 -DE/DX = 0.0 ! ! D20 D(6,4,12,13) -175.8295 -DE/DX = 0.0 ! ! D21 D(6,4,12,14) 4.5073 -DE/DX = 0.0 ! ! D22 D(1,7,9,10) -179.4207 -DE/DX = 0.0 ! ! D23 D(1,7,9,11) 0.6728 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -0.4101 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 179.6834 -DE/DX = 0.0 ! ! D26 D(4,12,14,15) -0.337 -DE/DX = 0.0 ! ! D27 D(4,12,14,16) 179.8416 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9866 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.192 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.138490 -0.157284 -0.065805 2 1 0 -1.955617 -1.225940 -0.045941 3 1 0 -3.205390 -0.004887 0.077238 4 6 0 -1.378735 0.515925 1.109768 5 1 0 -1.613410 -0.022230 2.024259 6 1 0 -0.311929 0.432112 0.938957 7 6 0 -1.718000 0.406966 -1.400054 8 1 0 -1.854139 1.466746 -1.518907 9 6 0 -1.196816 -0.301816 -2.379144 10 1 0 -0.904383 0.147860 -3.309007 11 1 0 -1.041444 -1.361913 -2.293929 12 6 0 -1.769721 1.964153 1.275856 13 1 0 -2.804704 2.136387 1.520067 14 6 0 -0.953389 2.987787 1.138622 15 1 0 0.084733 2.855082 0.895363 16 1 0 -1.287646 3.999847 1.266317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084372 0.000000 3 H 1.087181 1.751592 0.000000 4 C 1.553194 2.168536 2.161951 0.000000 5 H 2.159240 2.419039 2.515073 1.086728 0.000000 6 H 2.166394 2.533944 3.050516 1.083640 1.754469 7 C 1.508446 2.134587 2.136432 2.534991 3.452689 8 H 2.197688 3.070909 2.557198 2.835490 3.850848 9 C 2.501835 2.621759 3.186903 3.588078 4.431893 10 H 3.483460 3.693239 4.096904 4.459378 5.382878 11 H 2.760286 2.430566 3.485200 3.901948 4.557263 12 C 2.537033 3.458091 2.715685 1.509244 2.128440 13 H 2.867012 3.805072 2.612922 2.197187 2.516549 14 C 3.570235 4.490339 3.892832 2.508356 3.206272 15 H 3.865348 4.658736 4.435500 2.767555 3.526616 16 H 4.447496 5.429277 4.596688 3.488627 4.105813 6 7 8 9 10 6 H 0.000000 7 C 2.729220 0.000000 8 H 3.080581 1.075079 0.000000 9 C 3.511619 1.316291 2.073618 0.000000 10 H 4.298488 2.091222 2.417840 1.073485 0.000000 11 H 3.768590 2.094200 3.043426 1.074806 1.824441 12 C 2.141450 3.096449 2.839937 4.338416 5.006864 13 H 3.075089 3.563556 3.253822 4.871754 5.557465 14 C 2.642501 3.700019 3.191767 4.822387 5.277213 15 H 2.455611 3.809469 3.393435 4.725544 5.097462 16 H 3.713209 4.494834 3.807229 5.639321 5.993186 11 12 13 14 15 11 H 0.000000 12 C 4.933200 0.000000 13 H 5.467519 1.077262 0.000000 14 C 5.541665 1.316457 2.073101 0.000000 15 H 5.405821 2.092255 3.042306 1.074469 0.000000 16 H 6.440841 2.092018 2.416265 1.073452 1.825245 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702892 0.958215 -0.262376 2 1 0 -1.362763 1.659443 0.236335 3 1 0 -0.536441 1.326264 -1.271730 4 6 0 0.659693 0.916549 0.481960 5 1 0 1.010293 1.936490 0.615285 6 1 0 0.515668 0.483209 1.464686 7 6 0 -1.352451 -0.402109 -0.317163 8 1 0 -0.772565 -1.174040 -0.790078 9 6 0 -2.537694 -0.683661 0.181383 10 1 0 -2.954381 -1.671395 0.125492 11 1 0 -3.142910 0.061112 0.665363 12 6 0 1.696854 0.135335 -0.287339 13 1 0 1.954969 0.538957 -1.252201 14 6 0 2.275962 -0.969654 0.133008 15 1 0 2.043931 -1.401806 1.088984 16 1 0 3.007365 -1.486282 -0.458976 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0072312 1.9302979 1.6596344 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17352 -11.16858 -11.16830 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09977 -1.04994 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76631 -0.74784 -0.65286 -0.63718 -0.60049 Alpha occ. eigenvalues -- -0.59747 -0.54807 -0.52245 -0.50762 -0.47399 Alpha occ. eigenvalues -- -0.46477 -0.36989 -0.35247 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29151 0.30097 0.30628 Alpha virt. eigenvalues -- 0.30957 0.33290 0.35810 0.36381 0.37590 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43555 0.50521 0.52542 Alpha virt. eigenvalues -- 0.59833 0.60601 0.86674 0.87434 0.94276 Alpha virt. eigenvalues -- 0.95009 0.96970 1.01304 1.02701 1.04079 Alpha virt. eigenvalues -- 1.08678 1.10367 1.11576 1.11997 1.14075 Alpha virt. eigenvalues -- 1.17226 1.19478 1.29575 1.31552 1.34791 Alpha virt. eigenvalues -- 1.34971 1.38377 1.40007 1.40324 1.43618 Alpha virt. eigenvalues -- 1.44692 1.53730 1.59665 1.63884 1.66024 Alpha virt. eigenvalues -- 1.73924 1.77058 2.01323 2.08161 2.32997 Alpha virt. eigenvalues -- 2.48423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462623 0.393968 0.383740 0.248867 -0.044839 -0.041342 2 H 0.393968 0.491672 -0.023282 -0.037518 -0.002191 -0.000747 3 H 0.383740 -0.023282 0.514277 -0.048717 -0.000460 0.003157 4 C 0.248867 -0.037518 -0.048717 5.455952 0.386854 0.388731 5 H -0.044839 -0.002191 -0.000460 0.386854 0.503832 -0.021920 6 H -0.041342 -0.000747 0.003157 0.388731 -0.021920 0.489432 7 C 0.265655 -0.050607 -0.048378 -0.090460 0.004085 -0.000311 8 H -0.039534 0.002173 -0.000046 -0.001731 0.000020 0.000339 9 C -0.080364 0.001972 0.000664 0.000542 -0.000026 0.000862 10 H 0.002671 0.000058 -0.000066 -0.000070 0.000001 -0.000011 11 H -0.001841 0.002396 0.000083 0.000012 -0.000001 0.000046 12 C -0.091474 0.003526 -0.001453 0.270152 -0.048699 -0.048863 13 H 0.000038 -0.000037 0.001979 -0.040639 -0.000654 0.002210 14 C 0.000614 -0.000048 0.000180 -0.078898 0.001059 0.001850 15 H 0.000001 0.000000 0.000006 -0.001786 0.000055 0.002248 16 H -0.000071 0.000001 0.000000 0.002579 -0.000063 0.000054 7 8 9 10 11 12 1 C 0.265655 -0.039534 -0.080364 0.002671 -0.001841 -0.091474 2 H -0.050607 0.002173 0.001972 0.000058 0.002396 0.003526 3 H -0.048378 -0.000046 0.000664 -0.000066 0.000083 -0.001453 4 C -0.090460 -0.001731 0.000542 -0.000070 0.000012 0.270152 5 H 0.004085 0.000020 -0.000026 0.000001 -0.000001 -0.048699 6 H -0.000311 0.000339 0.000862 -0.000011 0.000046 -0.048863 7 C 5.290715 0.394985 0.544577 -0.051775 -0.054819 -0.000178 8 H 0.394985 0.441868 -0.038965 -0.001941 0.002189 0.004263 9 C 0.544577 -0.038965 5.195719 0.396778 0.399799 0.000198 10 H -0.051775 -0.001941 0.396778 0.467848 -0.021973 0.000001 11 H -0.054819 0.002189 0.399799 -0.021973 0.472544 -0.000001 12 C -0.000178 0.004263 0.000198 0.000001 -0.000001 5.288904 13 H 0.000154 0.000078 0.000000 0.000000 0.000000 0.397754 14 C 0.000108 0.001674 0.000054 0.000000 0.000000 0.541990 15 H 0.000066 0.000050 0.000004 0.000000 0.000000 -0.054378 16 H 0.000002 0.000035 0.000000 0.000000 0.000000 -0.051580 13 14 15 16 1 C 0.000038 0.000614 0.000001 -0.000071 2 H -0.000037 -0.000048 0.000000 0.000001 3 H 0.001979 0.000180 0.000006 0.000000 4 C -0.040639 -0.078898 -0.001786 0.002579 5 H -0.000654 0.001059 0.000055 -0.000063 6 H 0.002210 0.001850 0.002248 0.000054 7 C 0.000154 0.000108 0.000066 0.000002 8 H 0.000078 0.001674 0.000050 0.000035 9 C 0.000000 0.000054 0.000004 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.397754 0.541990 -0.054378 -0.051580 13 H 0.460413 -0.041054 0.002299 -0.002096 14 C -0.041054 5.195632 0.399409 0.395995 15 H 0.002299 0.399409 0.464953 -0.021370 16 H -0.002096 0.395995 -0.021370 0.466347 Mulliken charges: 1 1 C -0.458715 2 H 0.218666 3 H 0.218315 4 C -0.453871 5 H 0.222946 6 H 0.224266 7 C -0.203820 8 H 0.234543 9 C -0.421815 10 H 0.208479 11 H 0.201566 12 C -0.210161 13 H 0.219555 14 C -0.418567 15 H 0.208445 16 H 0.210167 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021733 4 C -0.006659 7 C 0.030723 9 C -0.011770 12 C 0.009394 14 C 0.000045 Electronic spatial extent (au): = 772.0166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1586 Y= 0.2968 Z= -0.0516 Tot= 0.3404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0503 YY= -37.4385 ZZ= -39.2176 XY= -0.8912 XZ= -2.1001 YZ= -0.1631 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1481 YY= 1.4637 ZZ= -0.3155 XY= -0.8912 XZ= -2.1001 YZ= -0.1631 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7576 YYY= -0.4739 ZZZ= -0.0856 XYY= -0.1308 XXY= -4.9278 XXZ= 1.0575 XZZ= 4.0092 YZZ= 0.8147 YYZ= 0.1323 XYZ= -1.8075 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8154 YYYY= -212.9101 ZZZZ= -89.9997 XXXY= -11.2334 XXXZ= -30.2715 YYYX= 2.8082 YYYZ= 1.4233 ZZZX= -2.5764 ZZZY= -2.9705 XXYY= -148.5259 XXZZ= -145.8628 YYZZ= -50.9626 XXYZ= 1.2982 YYXZ= 0.0194 ZZXY= -3.3582 N-N= 2.176659975169D+02 E-N=-9.735488319245D+02 KE= 2.312811567222D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RHF|3-21G|C6H10|XO213|23-Nov-2015| 0||# opt freq hf/3-21g geom=connectivity integral=grid=ultrafine||Titl e Card Required||0,1|C,-2.1384900121,-0.1572838025,-0.0658050597|H,-1. 9556168618,-1.2259397672,-0.0459411909|H,-3.2053898717,-0.0048869527,0 .0772382001|C,-1.3787348777,0.5159250812,1.1097681876|H,-1.6134099417, -0.0222301791,2.0242588653|H,-0.3119286561,0.4321120556,0.9389572534|C ,-1.7179995875,0.4069655474,-1.4000536605|H,-1.8541394014,1.4667456715 ,-1.51890734|C,-1.1968157945,-0.3018157321,-2.3791439393|H,-0.90438277 95,0.1478604712,-3.30900673|H,-1.0414436515,-1.3619130257,-2.293929114 9|C,-1.7697213701,1.9641525108,1.2758557375|H,-2.8047038234,2.13638709 5,1.5200674513|C,-0.9533891772,2.9877867085,1.1386218009|H,0.084732981 ,2.8550820774,0.8953625798|H,-1.2876464046,3.9998468006,1.2663171794|| Version=EM64W-G09RevD.01|State=1-A|HF=-231.6926612|RMSD=3.736e-009|RMS F=1.386e-005|Dipole=-0.059102,-0.0365763,0.1144925|Quadrupole=-0.06972 84,1.326542,-1.2568136,-0.3441918,-1.3280464,-0.5666902|PG=C01 [X(C6H1 0)]||@ I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND. -- LINUS OF PEANUTS Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 23 15:25:43 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Cope Rearrangement\React_gauche3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1384900121,-0.1572838025,-0.0658050597 H,0,-1.9556168618,-1.2259397672,-0.0459411909 H,0,-3.2053898717,-0.0048869527,0.0772382001 C,0,-1.3787348777,0.5159250812,1.1097681876 H,0,-1.6134099417,-0.0222301791,2.0242588653 H,0,-0.3119286561,0.4321120556,0.9389572534 C,0,-1.7179995875,0.4069655474,-1.4000536605 H,0,-1.8541394014,1.4667456715,-1.51890734 C,0,-1.1968157945,-0.3018157321,-2.3791439393 H,0,-0.9043827795,0.1478604712,-3.30900673 H,0,-1.0414436515,-1.3619130257,-2.2939291149 C,0,-1.7697213701,1.9641525108,1.2758557375 H,0,-2.8047038234,2.136387095,1.5200674513 C,0,-0.9533891772,2.9877867085,1.1386218009 H,0,0.084732981,2.8550820774,0.8953625798 H,0,-1.2876464046,3.9998468006,1.2663171794 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0844 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0872 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5532 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.5084 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0867 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0836 calculate D2E/DX2 analytically ! ! R7 R(4,12) 1.5092 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0751 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.3163 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0735 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0748 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.0773 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.3165 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0745 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0735 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.5317 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.317 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 109.7448 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6442 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 109.7247 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 111.7763 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 108.4601 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 109.1917 calculate D2E/DX2 analytically ! ! A9 A(1,4,12) 111.8688 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 107.8746 calculate D2E/DX2 analytically ! ! A11 A(5,4,12) 109.0648 calculate D2E/DX2 analytically ! ! A12 A(6,4,12) 110.2795 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 115.5453 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 124.533 calculate D2E/DX2 analytically ! ! A15 A(8,7,9) 119.9149 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 121.7767 calculate D2E/DX2 analytically ! ! A17 A(7,9,11) 121.9625 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 116.2608 calculate D2E/DX2 analytically ! ! A19 A(4,12,13) 115.2937 calculate D2E/DX2 analytically ! ! A20 A(4,12,14) 125.0308 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 119.6746 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 121.7819 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 121.8439 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 116.3739 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -50.3014 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 67.0097 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,12) -170.6357 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 66.7731 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -175.9158 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,12) -53.5611 calculate D2E/DX2 analytically ! ! D7 D(7,1,4,5) -172.0051 calculate D2E/DX2 analytically ! ! D8 D(7,1,4,6) -54.694 calculate D2E/DX2 analytically ! ! D9 D(7,1,4,12) 67.6606 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) -179.648 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,9) -0.5984 calculate D2E/DX2 analytically ! ! D12 D(3,1,7,8) 62.4027 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,9) -118.5478 calculate D2E/DX2 analytically ! ! D14 D(4,1,7,8) -58.1911 calculate D2E/DX2 analytically ! ! D15 D(4,1,7,9) 120.8584 calculate D2E/DX2 analytically ! ! D16 D(1,4,12,13) 62.4394 calculate D2E/DX2 analytically ! ! D17 D(1,4,12,14) -117.2239 calculate D2E/DX2 analytically ! ! D18 D(5,4,12,13) -57.5413 calculate D2E/DX2 analytically ! ! D19 D(5,4,12,14) 122.7955 calculate D2E/DX2 analytically ! ! D20 D(6,4,12,13) -175.8295 calculate D2E/DX2 analytically ! ! D21 D(6,4,12,14) 4.5073 calculate D2E/DX2 analytically ! ! D22 D(1,7,9,10) -179.4207 calculate D2E/DX2 analytically ! ! D23 D(1,7,9,11) 0.6728 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) -0.4101 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,11) 179.6834 calculate D2E/DX2 analytically ! ! D26 D(4,12,14,15) -0.337 calculate D2E/DX2 analytically ! ! D27 D(4,12,14,16) 179.8416 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) -179.9866 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) 0.192 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.138490 -0.157284 -0.065805 2 1 0 -1.955617 -1.225940 -0.045941 3 1 0 -3.205390 -0.004887 0.077238 4 6 0 -1.378735 0.515925 1.109768 5 1 0 -1.613410 -0.022230 2.024259 6 1 0 -0.311929 0.432112 0.938957 7 6 0 -1.718000 0.406966 -1.400054 8 1 0 -1.854139 1.466746 -1.518907 9 6 0 -1.196816 -0.301816 -2.379144 10 1 0 -0.904383 0.147860 -3.309007 11 1 0 -1.041444 -1.361913 -2.293929 12 6 0 -1.769721 1.964153 1.275856 13 1 0 -2.804704 2.136387 1.520067 14 6 0 -0.953389 2.987787 1.138622 15 1 0 0.084733 2.855082 0.895363 16 1 0 -1.287646 3.999847 1.266317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084372 0.000000 3 H 1.087181 1.751592 0.000000 4 C 1.553194 2.168536 2.161951 0.000000 5 H 2.159240 2.419039 2.515073 1.086728 0.000000 6 H 2.166394 2.533944 3.050516 1.083640 1.754469 7 C 1.508446 2.134587 2.136432 2.534991 3.452689 8 H 2.197688 3.070909 2.557198 2.835490 3.850848 9 C 2.501835 2.621759 3.186903 3.588078 4.431893 10 H 3.483460 3.693239 4.096904 4.459378 5.382878 11 H 2.760286 2.430566 3.485200 3.901948 4.557263 12 C 2.537033 3.458091 2.715685 1.509244 2.128440 13 H 2.867012 3.805072 2.612922 2.197187 2.516549 14 C 3.570235 4.490339 3.892832 2.508356 3.206272 15 H 3.865348 4.658736 4.435500 2.767555 3.526616 16 H 4.447496 5.429277 4.596688 3.488627 4.105813 6 7 8 9 10 6 H 0.000000 7 C 2.729220 0.000000 8 H 3.080581 1.075079 0.000000 9 C 3.511619 1.316291 2.073618 0.000000 10 H 4.298488 2.091222 2.417840 1.073485 0.000000 11 H 3.768590 2.094200 3.043426 1.074806 1.824441 12 C 2.141450 3.096449 2.839937 4.338416 5.006864 13 H 3.075089 3.563556 3.253822 4.871754 5.557465 14 C 2.642501 3.700019 3.191767 4.822387 5.277213 15 H 2.455611 3.809469 3.393435 4.725544 5.097462 16 H 3.713209 4.494834 3.807229 5.639321 5.993186 11 12 13 14 15 11 H 0.000000 12 C 4.933200 0.000000 13 H 5.467519 1.077262 0.000000 14 C 5.541665 1.316457 2.073101 0.000000 15 H 5.405821 2.092255 3.042306 1.074469 0.000000 16 H 6.440841 2.092018 2.416265 1.073452 1.825245 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702892 0.958215 -0.262376 2 1 0 -1.362763 1.659443 0.236335 3 1 0 -0.536441 1.326264 -1.271730 4 6 0 0.659693 0.916549 0.481960 5 1 0 1.010293 1.936490 0.615285 6 1 0 0.515668 0.483209 1.464686 7 6 0 -1.352451 -0.402109 -0.317163 8 1 0 -0.772565 -1.174040 -0.790078 9 6 0 -2.537694 -0.683661 0.181383 10 1 0 -2.954381 -1.671395 0.125492 11 1 0 -3.142910 0.061112 0.665363 12 6 0 1.696854 0.135335 -0.287339 13 1 0 1.954969 0.538957 -1.252201 14 6 0 2.275962 -0.969654 0.133008 15 1 0 2.043931 -1.401806 1.088984 16 1 0 3.007365 -1.486282 -0.458976 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0072312 1.9302979 1.6596344 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6659975169 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Cope Rearrangement\React_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692661207 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4698398. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 1.69D+01 2.05D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 8.38D-01 1.38D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.62D-01 1.44D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.28D-03 1.33D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 5.07D-04 3.62D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-05 8.56D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.18D-07 1.06D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.45D-09 1.19D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.24D-11 8.52D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 5.03D-13 1.39D-07. InvSVY: IOpt=1 It= 1 EMax= 9.19D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.73D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698766. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 4.61D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-03 9.49D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-05 6.58D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-07 6.23D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-10 4.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-12 2.32D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 290 with 51 vectors. Isotropic polarizability for W= 0.000000 56.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17352 -11.16858 -11.16830 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09977 -1.04994 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76631 -0.74784 -0.65286 -0.63718 -0.60049 Alpha occ. eigenvalues -- -0.59747 -0.54807 -0.52245 -0.50762 -0.47399 Alpha occ. eigenvalues -- -0.46477 -0.36989 -0.35247 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29151 0.30097 0.30628 Alpha virt. eigenvalues -- 0.30957 0.33290 0.35810 0.36381 0.37590 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43555 0.50521 0.52542 Alpha virt. eigenvalues -- 0.59833 0.60601 0.86674 0.87434 0.94276 Alpha virt. eigenvalues -- 0.95009 0.96970 1.01304 1.02701 1.04079 Alpha virt. eigenvalues -- 1.08678 1.10367 1.11576 1.11997 1.14075 Alpha virt. eigenvalues -- 1.17226 1.19478 1.29575 1.31552 1.34791 Alpha virt. eigenvalues -- 1.34971 1.38377 1.40007 1.40324 1.43618 Alpha virt. eigenvalues -- 1.44692 1.53730 1.59665 1.63884 1.66024 Alpha virt. eigenvalues -- 1.73924 1.77058 2.01323 2.08161 2.32997 Alpha virt. eigenvalues -- 2.48423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462623 0.393968 0.383740 0.248867 -0.044839 -0.041342 2 H 0.393968 0.491672 -0.023282 -0.037518 -0.002191 -0.000747 3 H 0.383740 -0.023282 0.514277 -0.048717 -0.000460 0.003157 4 C 0.248867 -0.037518 -0.048717 5.455952 0.386854 0.388731 5 H -0.044839 -0.002191 -0.000460 0.386854 0.503832 -0.021920 6 H -0.041342 -0.000747 0.003157 0.388731 -0.021920 0.489432 7 C 0.265655 -0.050607 -0.048378 -0.090460 0.004085 -0.000311 8 H -0.039534 0.002173 -0.000046 -0.001731 0.000020 0.000339 9 C -0.080364 0.001972 0.000664 0.000542 -0.000026 0.000862 10 H 0.002671 0.000058 -0.000066 -0.000070 0.000001 -0.000011 11 H -0.001841 0.002396 0.000083 0.000012 -0.000001 0.000046 12 C -0.091474 0.003526 -0.001453 0.270152 -0.048699 -0.048863 13 H 0.000038 -0.000037 0.001979 -0.040639 -0.000654 0.002210 14 C 0.000614 -0.000048 0.000180 -0.078898 0.001059 0.001850 15 H 0.000001 0.000000 0.000006 -0.001786 0.000055 0.002248 16 H -0.000071 0.000001 0.000000 0.002579 -0.000063 0.000054 7 8 9 10 11 12 1 C 0.265655 -0.039534 -0.080364 0.002671 -0.001841 -0.091474 2 H -0.050607 0.002173 0.001972 0.000058 0.002396 0.003526 3 H -0.048378 -0.000046 0.000664 -0.000066 0.000083 -0.001453 4 C -0.090460 -0.001731 0.000542 -0.000070 0.000012 0.270152 5 H 0.004085 0.000020 -0.000026 0.000001 -0.000001 -0.048699 6 H -0.000311 0.000339 0.000862 -0.000011 0.000046 -0.048863 7 C 5.290715 0.394985 0.544577 -0.051775 -0.054819 -0.000178 8 H 0.394985 0.441868 -0.038965 -0.001941 0.002189 0.004263 9 C 0.544577 -0.038965 5.195719 0.396778 0.399799 0.000198 10 H -0.051775 -0.001941 0.396778 0.467848 -0.021973 0.000001 11 H -0.054819 0.002189 0.399799 -0.021973 0.472544 -0.000001 12 C -0.000178 0.004263 0.000198 0.000001 -0.000001 5.288904 13 H 0.000154 0.000078 0.000000 0.000000 0.000000 0.397754 14 C 0.000108 0.001674 0.000054 0.000000 0.000000 0.541990 15 H 0.000066 0.000050 0.000004 0.000000 0.000000 -0.054378 16 H 0.000002 0.000035 0.000000 0.000000 0.000000 -0.051580 13 14 15 16 1 C 0.000038 0.000614 0.000001 -0.000071 2 H -0.000037 -0.000048 0.000000 0.000001 3 H 0.001979 0.000180 0.000006 0.000000 4 C -0.040639 -0.078898 -0.001786 0.002579 5 H -0.000654 0.001059 0.000055 -0.000063 6 H 0.002210 0.001850 0.002248 0.000054 7 C 0.000154 0.000108 0.000066 0.000002 8 H 0.000078 0.001674 0.000050 0.000035 9 C 0.000000 0.000054 0.000004 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.397754 0.541990 -0.054378 -0.051580 13 H 0.460412 -0.041054 0.002299 -0.002096 14 C -0.041054 5.195632 0.399409 0.395995 15 H 0.002299 0.399409 0.464953 -0.021370 16 H -0.002096 0.395995 -0.021370 0.466347 Mulliken charges: 1 1 C -0.458715 2 H 0.218666 3 H 0.218315 4 C -0.453871 5 H 0.222946 6 H 0.224266 7 C -0.203820 8 H 0.234543 9 C -0.421815 10 H 0.208479 11 H 0.201566 12 C -0.210161 13 H 0.219555 14 C -0.418567 15 H 0.208445 16 H 0.210167 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021733 4 C -0.006659 7 C 0.030723 9 C -0.011770 12 C 0.009394 14 C 0.000045 APT charges: 1 1 C 0.099783 2 H -0.034445 3 H -0.025684 4 C 0.086308 5 H -0.042536 6 H -0.016452 7 C 0.001374 8 H 0.031144 9 C -0.131003 10 H 0.030388 11 H 0.032002 12 C 0.018946 13 H 0.013692 14 C -0.136700 15 H 0.039316 16 H 0.033867 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.039653 4 C 0.027320 7 C 0.032518 9 C -0.068613 12 C 0.032638 14 C -0.063516 Electronic spatial extent (au): = 772.0166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1586 Y= 0.2968 Z= -0.0516 Tot= 0.3404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0503 YY= -37.4385 ZZ= -39.2176 XY= -0.8912 XZ= -2.1001 YZ= -0.1631 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1481 YY= 1.4637 ZZ= -0.3155 XY= -0.8912 XZ= -2.1001 YZ= -0.1631 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7576 YYY= -0.4739 ZZZ= -0.0856 XYY= -0.1308 XXY= -4.9278 XXZ= 1.0575 XZZ= 4.0092 YZZ= 0.8147 YYZ= 0.1323 XYZ= -1.8075 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8154 YYYY= -212.9101 ZZZZ= -89.9997 XXXY= -11.2334 XXXZ= -30.2715 YYYX= 2.8082 YYYZ= 1.4233 ZZZX= -2.5764 ZZZY= -2.9705 XXYY= -148.5259 XXZZ= -145.8628 YYZZ= -50.9626 XXYZ= 1.2982 YYXZ= 0.0194 ZZXY= -3.3582 N-N= 2.176659975169D+02 E-N=-9.735488323222D+02 KE= 2.312811568464D+02 Exact polarizability: 68.883 -5.319 58.967 -9.043 -4.004 42.505 Approx polarizability: 51.608 -4.507 51.025 -8.477 -4.413 39.065 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.0362 -1.6800 -1.0556 -0.0006 0.0003 0.0008 Low frequencies --- 74.5077 104.9824 130.5536 Diagonal vibrational polarizability: 3.2412205 1.3622855 2.8282649 Diagonal vibrational hyperpolarizability: 58.1298007 -10.7138552 9.7844564 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 74.5077 104.9824 130.5536 Red. masses -- 2.7436 2.1179 2.2082 Frc consts -- 0.0090 0.0138 0.0222 IR Inten -- 0.0185 0.0506 0.0854 Raman Activ -- 13.1522 6.6517 3.8199 Depolar (P) -- 0.7376 0.7463 0.7449 Depolar (U) -- 0.8490 0.8547 0.8538 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 -0.06 0.04 -0.06 -0.03 -0.02 0.06 0.14 2 1 -0.03 0.02 -0.03 0.00 -0.01 -0.15 -0.02 -0.03 0.28 3 1 0.02 0.13 -0.03 0.06 -0.19 -0.07 -0.17 0.16 0.15 4 6 -0.02 0.06 -0.01 0.02 0.07 0.02 0.08 0.11 -0.05 5 1 -0.01 0.06 -0.01 -0.06 0.10 0.00 0.15 0.11 -0.25 6 1 -0.08 0.08 -0.01 0.02 0.08 0.02 0.20 0.27 0.04 7 6 0.06 0.05 -0.14 0.07 -0.08 0.13 0.09 0.01 0.08 8 1 -0.02 0.15 -0.39 0.17 -0.17 0.40 0.21 0.06 0.16 9 6 0.20 -0.10 0.12 -0.03 0.01 -0.05 0.02 -0.09 -0.13 10 1 0.25 -0.12 0.08 -0.01 -0.01 0.07 0.11 -0.12 -0.21 11 1 0.28 -0.22 0.39 -0.14 0.10 -0.32 -0.12 -0.14 -0.22 12 6 -0.02 0.02 0.05 0.07 0.12 0.04 -0.08 -0.07 -0.08 13 1 0.14 0.07 0.11 0.28 0.28 0.17 -0.22 -0.27 -0.19 14 6 -0.21 -0.09 0.02 -0.15 -0.05 -0.10 -0.08 -0.03 0.04 15 1 -0.38 -0.14 -0.05 -0.37 -0.22 -0.23 0.04 0.17 0.16 16 1 -0.21 -0.13 0.06 -0.13 -0.03 -0.09 -0.21 -0.19 0.02 4 5 6 A A A Frequencies -- 290.6930 381.5260 447.0302 Red. masses -- 2.0313 1.9936 1.9664 Frc consts -- 0.1011 0.1710 0.2315 IR Inten -- 0.1905 3.6201 0.7321 Raman Activ -- 3.0676 8.9642 3.4574 Depolar (P) -- 0.7093 0.6857 0.1199 Depolar (U) -- 0.8300 0.8136 0.2141 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 -0.09 -0.07 0.15 -0.04 0.01 0.03 -0.05 2 1 -0.03 0.13 -0.29 0.03 0.20 0.02 0.02 0.16 -0.22 3 1 0.23 -0.09 -0.11 -0.10 0.12 -0.06 0.12 -0.15 -0.10 4 6 -0.09 -0.04 0.10 -0.04 -0.08 -0.08 0.02 0.13 0.03 5 1 -0.01 -0.08 0.22 0.05 -0.14 0.11 0.05 0.17 -0.29 6 1 -0.21 -0.13 0.04 -0.13 -0.21 -0.15 0.01 0.43 0.16 7 6 0.11 0.02 0.04 -0.03 0.13 0.09 -0.09 0.05 0.01 8 1 0.24 -0.03 0.28 0.17 0.15 0.30 -0.11 0.08 -0.08 9 6 0.10 0.02 0.00 -0.01 -0.09 0.01 -0.07 -0.08 0.00 10 1 0.20 -0.03 0.20 0.30 -0.24 0.10 0.04 -0.12 -0.14 11 1 -0.02 0.08 -0.24 -0.30 -0.21 -0.18 -0.14 -0.22 0.12 12 6 -0.17 -0.05 0.02 0.07 -0.04 -0.02 0.00 -0.04 0.14 13 1 -0.42 -0.12 -0.07 0.30 0.08 0.09 -0.07 -0.05 0.12 14 6 0.00 0.01 -0.06 0.05 -0.04 0.02 0.10 -0.09 -0.07 15 1 0.27 0.04 0.02 -0.16 -0.15 -0.08 0.33 -0.26 -0.09 16 1 -0.11 0.04 -0.22 0.25 0.08 0.17 -0.01 0.05 -0.32 7 8 9 A A A Frequencies -- 505.5486 678.9565 761.5436 Red. masses -- 1.8145 1.4508 1.4997 Frc consts -- 0.2732 0.3940 0.5124 IR Inten -- 0.5886 6.3380 19.9824 Raman Activ -- 4.3220 8.3031 10.2309 Depolar (P) -- 0.7498 0.5487 0.7500 Depolar (U) -- 0.8570 0.7086 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.01 0.03 0.04 -0.02 0.03 0.07 -0.02 0.04 2 1 -0.17 -0.22 0.29 0.03 0.11 -0.16 0.07 -0.01 0.02 3 1 -0.32 0.27 0.09 0.10 -0.25 -0.05 0.25 0.08 0.10 4 6 -0.09 0.03 -0.06 -0.05 -0.02 -0.03 0.06 -0.02 0.05 5 1 -0.04 0.04 -0.24 0.08 -0.05 -0.17 0.11 0.00 -0.28 6 1 -0.10 0.22 0.02 0.01 0.10 0.03 0.24 0.22 0.18 7 6 0.08 -0.05 -0.04 0.06 0.02 0.10 -0.07 0.01 -0.12 8 1 0.14 -0.07 0.08 -0.05 0.10 -0.17 0.03 -0.09 0.15 9 6 0.07 0.09 0.00 0.02 0.02 -0.02 -0.02 -0.02 0.02 10 1 -0.05 0.13 0.21 -0.13 0.10 -0.45 0.20 -0.14 0.47 11 1 0.17 0.27 -0.15 0.12 -0.08 0.25 -0.16 0.05 -0.26 12 6 -0.02 -0.06 0.08 -0.11 -0.05 -0.03 -0.09 -0.03 -0.03 13 1 0.13 0.04 0.16 0.12 0.15 0.11 0.03 0.14 0.07 14 6 0.08 -0.06 -0.02 0.00 0.03 0.00 -0.02 0.04 0.00 15 1 0.07 -0.31 -0.14 -0.24 -0.17 -0.15 -0.22 -0.06 -0.10 16 1 0.22 0.19 -0.07 0.36 0.33 0.20 0.26 0.23 0.18 10 11 12 A A A Frequencies -- 885.8266 902.8716 1040.6763 Red. masses -- 2.2948 2.0436 1.7109 Frc consts -- 1.0609 0.9815 1.0917 IR Inten -- 1.9201 1.7980 2.6201 Raman Activ -- 14.8660 2.6038 1.9648 Depolar (P) -- 0.1872 0.6496 0.7466 Depolar (U) -- 0.3154 0.7876 0.8549 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.13 0.00 0.13 0.12 -0.08 0.10 -0.07 -0.04 2 1 -0.33 0.18 -0.36 0.16 -0.11 0.28 -0.04 -0.35 0.18 3 1 0.13 -0.11 -0.05 -0.23 0.36 -0.04 -0.09 0.23 0.05 4 6 0.04 0.14 0.15 0.10 0.05 -0.06 -0.09 0.13 0.06 5 1 0.21 0.05 0.33 0.30 -0.07 0.32 -0.16 0.13 0.22 6 1 0.06 -0.07 0.07 -0.20 -0.21 -0.21 -0.25 0.01 -0.01 7 6 0.00 -0.12 -0.03 -0.01 -0.12 0.01 0.00 0.02 0.01 8 1 0.07 -0.03 -0.07 -0.11 -0.19 -0.02 -0.23 -0.19 0.06 9 6 -0.03 -0.04 0.00 -0.07 -0.06 0.02 -0.01 0.06 0.02 10 1 -0.31 0.08 0.11 -0.24 0.01 -0.02 0.33 -0.08 -0.18 11 1 0.21 0.16 -0.01 0.01 0.00 0.04 -0.31 -0.23 0.06 12 6 0.03 -0.07 -0.13 -0.10 -0.01 0.06 0.01 -0.04 -0.07 13 1 0.12 0.00 -0.07 0.00 -0.02 0.09 -0.02 -0.01 -0.07 14 6 0.05 -0.05 -0.01 -0.04 0.03 0.02 0.04 -0.05 -0.03 15 1 -0.19 0.04 -0.03 0.07 -0.19 -0.06 -0.14 0.08 -0.01 16 1 0.26 -0.09 0.28 0.07 0.32 -0.10 0.24 -0.11 0.26 13 14 15 A A A Frequencies -- 1065.8344 1082.5988 1110.5663 Red. masses -- 1.7258 1.9963 1.2484 Frc consts -- 1.1551 1.3785 0.9072 IR Inten -- 4.3530 8.8080 92.6974 Raman Activ -- 4.7732 10.7054 1.4188 Depolar (P) -- 0.7453 0.4817 0.7129 Depolar (U) -- 0.8541 0.6502 0.8324 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.12 0.00 0.12 0.00 0.16 0.00 -0.01 0.02 2 1 -0.21 -0.12 -0.13 0.13 0.20 -0.11 0.01 0.01 -0.01 3 1 -0.16 -0.25 -0.06 0.30 -0.19 0.12 0.05 -0.03 0.01 4 6 0.14 0.06 0.00 -0.14 0.10 -0.10 -0.01 0.01 -0.01 5 1 0.08 0.03 0.33 -0.28 0.10 0.24 -0.03 0.02 0.04 6 1 0.21 -0.31 -0.15 -0.06 -0.21 -0.23 0.02 -0.03 -0.02 7 6 0.00 0.06 -0.01 -0.02 -0.01 -0.04 -0.01 0.01 -0.02 8 1 -0.07 0.03 -0.02 0.07 0.05 -0.03 -0.12 0.07 -0.26 9 6 0.03 0.06 -0.02 -0.02 -0.03 -0.03 0.06 -0.03 0.12 10 1 0.33 -0.06 0.01 -0.04 -0.05 0.37 -0.19 0.10 -0.38 11 1 -0.13 -0.10 0.02 0.13 0.08 0.00 -0.32 0.19 -0.69 12 6 -0.04 -0.01 0.00 0.02 -0.01 -0.03 0.00 0.00 -0.01 13 1 0.14 -0.19 -0.02 0.20 -0.29 -0.11 -0.03 -0.10 -0.05 14 6 -0.05 0.01 0.04 0.00 -0.02 0.04 0.02 0.02 0.02 15 1 0.19 -0.26 -0.03 0.17 -0.27 -0.03 -0.13 -0.17 -0.10 16 1 0.08 0.39 -0.13 -0.02 0.16 -0.16 -0.09 -0.02 -0.08 16 17 18 A A A Frequencies -- 1113.8881 1166.5257 1168.6105 Red. masses -- 1.2461 1.1668 1.2074 Frc consts -- 0.9109 0.9355 0.9715 IR Inten -- 58.6219 1.0075 3.3547 Raman Activ -- 1.9834 5.5898 2.6111 Depolar (P) -- 0.7393 0.7324 0.6813 Depolar (U) -- 0.8501 0.8455 0.8104 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 2 1 0.03 0.03 0.00 -0.04 -0.01 -0.03 0.10 0.04 0.06 3 1 0.03 -0.01 0.01 0.11 0.11 0.05 -0.11 -0.06 -0.05 4 6 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.01 -0.01 0.00 5 1 -0.04 0.01 -0.02 -0.10 0.02 -0.02 -0.05 0.01 0.01 6 1 -0.02 0.00 -0.01 0.13 -0.01 0.02 -0.04 0.03 0.01 7 6 -0.01 0.00 -0.01 -0.03 0.01 -0.07 0.02 0.01 0.05 8 1 0.00 0.03 -0.05 0.26 -0.16 0.57 -0.08 0.16 -0.33 9 6 0.02 -0.02 0.03 0.02 -0.01 0.05 -0.01 -0.01 -0.03 10 1 -0.09 0.04 -0.10 -0.18 0.10 -0.40 0.01 -0.04 0.26 11 1 -0.06 0.07 -0.19 0.06 -0.06 0.18 0.05 0.08 -0.10 12 6 0.01 0.01 0.00 0.05 0.03 0.01 0.06 0.05 0.05 13 1 0.22 0.16 0.12 -0.22 -0.28 -0.19 -0.55 -0.30 -0.26 14 6 -0.10 -0.08 -0.06 -0.04 -0.02 0.00 -0.04 -0.04 -0.04 15 1 0.57 0.43 0.33 -0.02 -0.14 -0.05 -0.16 -0.02 -0.06 16 1 0.32 0.24 0.19 0.17 0.22 0.05 0.36 0.19 0.25 19 20 21 A A A Frequencies -- 1222.3826 1269.1317 1373.4580 Red. masses -- 1.5115 1.7419 1.3085 Frc consts -- 1.3307 1.6530 1.4543 IR Inten -- 2.9786 4.0914 0.5424 Raman Activ -- 0.7554 5.7388 13.1084 Depolar (P) -- 0.5354 0.3197 0.5707 Depolar (U) -- 0.6974 0.4846 0.7266 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.02 -0.01 0.05 0.13 -0.03 0.00 -0.03 2 1 -0.23 -0.04 -0.11 -0.14 0.17 -0.22 -0.05 -0.03 -0.02 3 1 0.31 0.28 0.10 0.05 -0.28 0.01 0.37 0.28 0.14 4 6 -0.05 -0.07 0.02 0.00 0.00 -0.12 0.03 0.02 -0.07 5 1 -0.03 -0.04 -0.20 0.39 -0.15 0.07 -0.43 0.16 0.08 6 1 0.29 0.06 0.13 -0.14 -0.06 -0.17 0.52 -0.30 -0.14 7 6 0.05 -0.10 0.05 0.00 -0.09 -0.07 0.02 0.00 0.03 8 1 -0.33 -0.21 -0.25 -0.14 -0.28 0.08 -0.01 0.03 -0.05 9 6 -0.02 0.06 -0.01 0.02 0.07 0.02 -0.01 -0.01 0.00 10 1 0.25 -0.06 -0.02 0.31 -0.04 -0.14 -0.06 0.01 0.00 11 1 -0.23 -0.16 0.05 -0.25 -0.16 0.02 0.01 0.00 0.02 12 6 0.06 0.02 -0.04 0.00 0.03 0.10 -0.08 0.00 0.08 13 1 0.12 -0.21 -0.12 -0.29 0.12 0.06 -0.08 0.10 0.12 14 6 -0.05 0.01 0.04 0.02 -0.01 -0.05 0.05 -0.03 -0.04 15 1 0.18 -0.16 0.01 -0.14 0.21 0.02 -0.10 0.11 0.00 16 1 -0.05 0.21 -0.15 0.05 -0.18 0.14 0.08 -0.21 0.16 22 23 24 A A A Frequencies -- 1401.1444 1462.4015 1466.1294 Red. masses -- 1.2352 1.2499 1.2665 Frc consts -- 1.4287 1.5749 1.6040 IR Inten -- 0.8834 0.2936 0.4516 Raman Activ -- 16.5973 30.9323 31.0261 Depolar (P) -- 0.6678 0.7499 0.2451 Depolar (U) -- 0.8008 0.8571 0.3938 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.00 -0.04 -0.03 -0.01 0.00 -0.01 0.00 2 1 0.55 0.46 0.19 0.11 0.04 0.07 -0.05 -0.06 -0.02 3 1 -0.17 -0.16 -0.10 0.23 0.09 0.08 0.09 0.05 0.03 4 6 0.04 -0.01 0.04 0.02 0.00 0.01 0.02 0.00 -0.01 5 1 -0.49 0.18 0.01 0.06 -0.02 0.01 -0.02 0.02 -0.01 6 1 -0.02 0.03 0.05 -0.24 0.06 0.00 -0.10 0.00 -0.03 7 6 0.00 -0.09 -0.03 0.03 -0.04 -0.01 0.04 -0.05 -0.03 8 1 -0.03 -0.13 0.01 0.35 0.26 -0.11 0.54 0.40 -0.17 9 6 0.02 0.05 0.00 -0.04 0.03 0.03 -0.07 0.05 0.05 10 1 0.20 -0.02 -0.11 0.02 0.00 -0.02 -0.01 0.01 0.01 11 1 -0.07 -0.06 0.03 -0.18 -0.11 0.07 -0.31 -0.18 0.10 12 6 -0.02 -0.01 -0.03 -0.01 -0.03 0.06 0.02 0.02 -0.05 13 1 0.02 0.04 0.01 0.40 -0.53 -0.04 -0.31 0.40 0.02 14 6 0.01 -0.01 0.01 0.00 0.06 -0.07 -0.01 -0.04 0.06 15 1 0.01 -0.06 -0.01 -0.21 0.29 -0.03 0.15 -0.22 0.02 16 1 0.02 0.01 0.01 0.00 0.03 -0.03 -0.01 0.02 -0.01 25 26 27 A A A Frequencies -- 1479.2882 1506.9266 1613.5704 Red. masses -- 1.2491 1.3152 1.1752 Frc consts -- 1.6104 1.7597 1.8027 IR Inten -- 1.2619 3.5054 2.8638 Raman Activ -- 5.9679 3.0803 15.9684 Depolar (P) -- 0.6388 0.7500 0.2886 Depolar (U) -- 0.7796 0.8571 0.4479 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 -0.02 -0.08 -0.08 -0.05 -0.02 0.01 0.00 2 1 0.05 -0.03 0.04 0.48 0.24 0.23 0.03 -0.05 0.13 3 1 -0.49 -0.20 -0.20 0.33 0.20 0.13 0.08 -0.15 -0.03 4 6 -0.10 0.01 0.03 -0.08 0.06 0.00 0.02 -0.01 0.02 5 1 0.18 -0.08 0.02 0.57 -0.17 0.08 0.07 -0.01 -0.17 6 1 0.68 -0.12 0.09 0.17 -0.06 -0.01 -0.14 -0.07 -0.04 7 6 0.00 -0.02 -0.03 -0.02 -0.01 0.02 0.04 0.03 -0.02 8 1 0.22 0.14 -0.05 -0.03 0.00 0.01 -0.09 -0.10 0.03 9 6 -0.02 0.02 0.02 0.02 0.00 -0.01 0.01 -0.01 -0.01 10 1 0.02 0.00 0.01 0.11 -0.02 -0.08 -0.26 0.09 0.15 11 1 -0.12 -0.06 0.02 0.12 0.08 -0.01 -0.19 -0.19 0.04 12 6 -0.02 0.01 0.03 0.02 0.02 -0.02 -0.06 0.08 0.00 13 1 0.12 -0.14 0.00 -0.08 0.09 -0.02 0.16 -0.18 -0.06 14 6 0.01 0.00 -0.02 0.00 -0.01 0.02 0.00 0.02 -0.02 15 1 0.00 0.04 0.00 0.09 -0.10 0.01 0.34 -0.38 -0.10 16 1 0.01 -0.10 0.06 -0.01 -0.04 0.02 0.07 -0.41 0.42 28 29 30 A A A Frequencies -- 1618.3414 1648.5111 1649.5598 Red. masses -- 1.1853 1.0901 1.0987 Frc consts -- 1.8291 1.7455 1.7614 IR Inten -- 2.1619 14.1076 4.4249 Raman Activ -- 17.2132 18.5075 6.5582 Depolar (P) -- 0.7045 0.7413 0.6473 Depolar (U) -- 0.8266 0.8514 0.7859 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 -0.02 0.06 -0.02 0.00 -0.05 0.01 2 1 -0.14 -0.04 -0.14 -0.05 -0.34 0.44 0.02 0.23 -0.33 3 1 -0.06 0.12 0.03 0.34 -0.42 -0.12 -0.20 0.33 0.10 4 6 0.02 -0.01 0.01 0.00 -0.02 -0.05 0.01 -0.04 -0.05 5 1 -0.03 0.01 -0.10 -0.06 -0.05 0.41 -0.04 -0.09 0.53 6 1 -0.11 -0.02 -0.02 0.10 0.38 0.16 0.08 0.51 0.21 7 6 -0.08 -0.05 0.03 -0.02 0.00 0.00 0.01 0.01 0.00 8 1 0.17 0.19 -0.04 0.03 0.03 0.01 -0.02 -0.01 -0.01 9 6 -0.02 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.49 -0.18 -0.28 0.09 -0.03 -0.06 -0.08 0.03 0.05 11 1 0.37 0.37 -0.08 0.08 0.07 -0.01 -0.07 -0.06 0.01 12 6 -0.03 0.04 0.00 -0.01 0.00 -0.01 -0.02 0.01 0.00 13 1 0.09 -0.10 -0.03 0.00 0.01 0.00 0.05 -0.04 0.00 14 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 15 1 0.18 -0.21 -0.06 0.02 -0.02 0.00 0.10 -0.10 -0.03 16 1 0.04 -0.23 0.23 0.00 -0.02 0.02 0.01 -0.11 0.11 31 32 33 A A A Frequencies -- 1855.3837 1856.2902 3187.1360 Red. masses -- 4.0191 4.0200 1.0634 Frc consts -- 8.1517 8.1614 6.3642 IR Inten -- 6.9576 7.0121 22.0473 Raman Activ -- 23.2028 24.5389 57.3517 Depolar (P) -- 0.1499 0.1557 0.5154 Depolar (U) -- 0.2607 0.2694 0.6802 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.04 -0.02 0.01 -0.01 0.04 -0.04 2 1 0.00 0.00 0.03 0.12 0.12 0.00 0.24 -0.25 -0.20 3 1 0.02 -0.02 -0.01 -0.07 -0.10 -0.03 -0.13 -0.26 0.74 4 6 -0.03 0.04 -0.01 -0.01 -0.01 0.00 -0.01 -0.03 -0.01 5 1 -0.12 0.06 0.06 0.01 -0.01 0.01 0.14 0.42 0.05 6 1 0.12 -0.09 -0.04 0.02 0.01 0.01 -0.01 -0.04 0.07 7 6 0.01 0.00 0.00 0.33 0.13 -0.13 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 -0.16 -0.38 -0.02 0.01 0.00 0.00 9 6 -0.01 0.00 0.00 -0.32 -0.09 0.13 0.00 0.00 0.00 10 1 0.01 -0.01 -0.01 0.25 -0.36 -0.20 0.00 -0.01 0.00 11 1 0.00 0.01 0.00 0.21 0.49 0.02 -0.01 0.01 0.01 12 6 0.20 -0.32 0.07 0.00 0.01 0.00 0.00 0.00 0.00 13 1 -0.28 0.20 0.23 0.01 -0.01 -0.01 0.00 0.00 0.00 14 6 -0.16 0.30 -0.10 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 0.36 -0.26 -0.28 -0.01 0.01 0.01 0.00 0.00 0.00 16 1 -0.12 -0.16 0.43 0.00 0.00 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3196.0199 3237.4492 3250.9023 Red. masses -- 1.0640 1.0966 1.0978 Frc consts -- 6.4037 6.7720 6.8355 IR Inten -- 32.1246 23.0347 19.7390 Raman Activ -- 146.2627 98.3150 33.6694 Depolar (P) -- 0.1221 0.5739 0.6037 Depolar (U) -- 0.2176 0.7293 0.7529 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 0.05 -0.04 -0.06 0.02 -0.01 -0.03 2 1 -0.03 0.03 0.03 -0.53 0.56 0.40 -0.18 0.19 0.13 3 1 0.07 0.15 -0.42 -0.04 -0.11 0.27 -0.03 -0.08 0.22 4 6 -0.02 -0.05 -0.04 -0.01 -0.03 0.02 0.02 0.05 -0.06 5 1 0.25 0.74 0.08 0.09 0.25 0.04 -0.10 -0.29 -0.05 6 1 -0.06 -0.18 0.37 0.04 0.11 -0.25 -0.11 -0.34 0.77 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 -0.01 0.01 0.01 0.05 -0.06 -0.04 0.02 -0.02 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 -0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.00 -0.01 0.02 -0.01 -0.02 0.04 0.04 0.07 -0.15 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.01 -0.03 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 37 38 39 A A A Frequencies -- 3301.3732 3307.7339 3315.6799 Red. masses -- 1.0747 1.0609 1.0790 Frc consts -- 6.9013 6.8389 6.9889 IR Inten -- 22.1214 13.4569 5.1642 Raman Activ -- 27.6670 65.8441 125.0923 Depolar (P) -- 0.7455 0.1160 0.1397 Depolar (U) -- 0.8542 0.2080 0.2452 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.03 -0.03 -0.02 0.00 0.00 0.00 3 1 0.00 0.01 -0.03 0.00 0.00 -0.01 0.00 -0.01 0.01 4 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.02 0.07 0.01 0.00 0.00 0.00 -0.01 -0.04 -0.01 6 1 0.02 0.06 -0.13 0.00 0.00 0.00 -0.01 -0.01 0.03 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.11 -0.15 -0.09 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.06 -0.01 0.03 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.24 0.59 0.04 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.41 -0.52 -0.33 0.00 0.00 0.00 12 6 -0.02 -0.03 0.06 0.00 0.00 0.00 0.00 0.03 -0.04 13 1 0.20 0.31 -0.73 0.00 0.00 -0.01 -0.12 -0.19 0.45 14 6 0.02 -0.03 0.00 0.00 0.00 0.00 0.02 -0.05 0.03 15 1 0.07 0.12 -0.28 0.00 0.00 0.00 0.16 0.28 -0.63 16 1 -0.30 0.21 0.25 0.00 0.00 0.00 -0.33 0.23 0.27 40 41 42 A A A Frequencies -- 3333.9410 3384.3212 3386.3110 Red. masses -- 1.0936 1.1132 1.1142 Frc consts -- 7.1618 7.5123 7.5276 IR Inten -- 4.2760 23.1603 21.1820 Raman Activ -- 71.7146 60.7048 69.4373 Depolar (P) -- 0.3176 0.5759 0.6130 Depolar (U) -- 0.4821 0.7309 0.7601 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.03 0.04 0.03 0.01 -0.02 -0.01 0.00 0.00 0.00 3 1 -0.01 -0.02 0.04 0.00 0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 7 6 0.05 -0.05 -0.04 -0.01 0.02 0.01 0.00 0.00 0.00 8 1 -0.51 0.67 0.41 0.14 -0.18 -0.11 0.01 -0.01 -0.01 9 6 -0.02 0.02 0.01 0.00 0.09 0.02 0.00 0.00 0.00 10 1 -0.03 -0.06 0.00 -0.30 -0.70 -0.04 -0.01 -0.02 0.00 11 1 0.18 -0.22 -0.15 0.34 -0.40 -0.26 0.01 -0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 13 1 0.00 0.00 0.01 0.00 0.00 -0.01 -0.04 -0.06 0.14 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 -0.08 15 1 0.00 0.00 0.00 0.00 0.01 -0.02 -0.13 -0.26 0.55 16 1 0.00 0.00 0.00 0.02 -0.01 -0.02 -0.52 0.37 0.41 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 257.55411 934.954741087.43297 X 0.99995 -0.00733 -0.00732 Y 0.00731 0.99997 -0.00335 Z 0.00734 0.00330 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.33629 0.09264 0.07965 Rotational constants (GHZ): 7.00723 1.93030 1.65963 Zero-point vibrational energy 402161.3 (Joules/Mol) 96.11887 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.20 151.05 187.84 418.24 548.93 (Kelvin) 643.18 727.37 976.87 1095.69 1274.51 1299.03 1497.30 1533.50 1557.62 1597.86 1602.63 1678.37 1681.37 1758.73 1826.00 1976.10 2015.93 2104.07 2109.43 2128.36 2168.13 2321.57 2328.43 2371.84 2373.35 2669.48 2670.78 4585.57 4598.35 4657.96 4677.32 4749.93 4759.09 4770.52 4796.79 4869.28 4872.14 Zero-point correction= 0.153175 (Hartree/Particle) Thermal correction to Energy= 0.160014 Thermal correction to Enthalpy= 0.160959 Thermal correction to Gibbs Free Energy= 0.122021 Sum of electronic and zero-point Energies= -231.539486 Sum of electronic and thermal Energies= -231.532647 Sum of electronic and thermal Enthalpies= -231.531703 Sum of electronic and thermal Free Energies= -231.570641 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.411 23.266 81.952 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.062 Vibrational 98.633 17.304 15.761 Vibration 1 0.599 1.966 4.031 Vibration 2 0.605 1.945 3.360 Vibration 3 0.612 1.923 2.938 Vibration 4 0.687 1.691 1.470 Vibration 5 0.751 1.510 1.033 Vibration 6 0.806 1.367 0.805 Vibration 7 0.861 1.238 0.644 Q Log10(Q) Ln(Q) Total Bot 0.749173D-56 -56.125418 -129.233551 Total V=0 0.213854D+15 14.330117 32.996315 Vib (Bot) 0.139929D-68 -68.854092 -158.542407 Vib (Bot) 1 0.276633D+01 0.441904 1.017521 Vib (Bot) 2 0.195295D+01 0.290691 0.669341 Vib (Bot) 3 0.156133D+01 0.193494 0.445537 Vib (Bot) 4 0.657604D+00 -0.182035 -0.419152 Vib (Bot) 5 0.473395D+00 -0.324776 -0.747825 Vib (Bot) 6 0.384538D+00 -0.415061 -0.955714 Vib (Bot) 7 0.323494D+00 -0.490134 -1.128574 Vib (V=0) 0.399432D+02 1.601443 3.687459 Vib (V=0) 1 0.331115D+01 0.519979 1.197296 Vib (V=0) 2 0.251594D+01 0.400700 0.922646 Vib (V=0) 3 0.213943D+01 0.330299 0.760542 Vib (V=0) 4 0.132610D+01 0.122577 0.282243 Vib (V=0) 5 0.118855D+01 0.075018 0.172735 Vib (V=0) 6 0.113077D+01 0.053374 0.122898 Vib (V=0) 7 0.109552D+01 0.039622 0.091232 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.183180D+06 5.262877 12.118223 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031757 -0.000026466 -0.000020255 2 1 -0.000006205 0.000005383 -0.000003493 3 1 0.000007125 0.000001718 0.000006581 4 6 0.000026800 0.000014456 0.000034549 5 1 0.000002001 0.000000893 -0.000014011 6 1 -0.000007275 -0.000005464 -0.000003225 7 6 0.000020984 0.000014454 0.000030004 8 1 0.000001038 -0.000002355 -0.000004645 9 6 -0.000003264 -0.000009918 -0.000027326 10 1 -0.000007538 -0.000001604 -0.000001903 11 1 0.000011113 0.000002229 0.000006450 12 6 -0.000027038 -0.000017223 -0.000008659 13 1 0.000004645 0.000006795 0.000005883 14 6 0.000009384 0.000020691 -0.000008642 15 1 -0.000001262 -0.000002539 0.000003041 16 1 0.000001250 -0.000001049 0.000005650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034549 RMS 0.000013863 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022380 RMS 0.000006692 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00212 0.00281 0.00380 0.02457 0.02480 Eigenvalues --- 0.03698 0.03743 0.04737 0.05150 0.05210 Eigenvalues --- 0.05242 0.05308 0.05568 0.08699 0.09564 Eigenvalues --- 0.12580 0.12753 0.12952 0.13510 0.14105 Eigenvalues --- 0.14486 0.15824 0.15930 0.19655 0.20115 Eigenvalues --- 0.23367 0.24189 0.30018 0.32767 0.33539 Eigenvalues --- 0.36308 0.36556 0.37401 0.37703 0.38804 Eigenvalues --- 0.39392 0.39554 0.39604 0.39925 0.39954 Eigenvalues --- 0.74098 0.74218 Angle between quadratic step and forces= 70.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035673 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04917 -0.00001 0.00000 -0.00002 -0.00002 2.04915 R2 2.05447 -0.00001 0.00000 -0.00002 -0.00002 2.05445 R3 2.93511 0.00002 0.00000 0.00013 0.00013 2.93524 R4 2.85055 0.00000 0.00000 0.00000 0.00000 2.85055 R5 2.05362 -0.00001 0.00000 -0.00004 -0.00004 2.05358 R6 2.04778 -0.00001 0.00000 -0.00002 -0.00002 2.04776 R7 2.85206 0.00001 0.00000 0.00001 0.00001 2.85207 R8 2.03160 0.00000 0.00000 0.00000 0.00000 2.03160 R9 2.48743 0.00002 0.00000 0.00003 0.00003 2.48746 R10 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R11 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R12 2.03573 0.00000 0.00000 -0.00001 -0.00001 2.03572 R13 2.48774 0.00002 0.00000 0.00003 0.00003 2.48777 R14 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R15 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 A1 1.87678 0.00000 0.00000 0.00001 0.00001 1.87680 A2 1.90794 0.00001 0.00000 0.00005 0.00005 1.90799 A3 1.91541 0.00000 0.00000 0.00001 0.00001 1.91542 A4 1.89620 0.00000 0.00000 -0.00005 -0.00005 1.89615 A5 1.91506 0.00001 0.00000 0.00003 0.00003 1.91509 A6 1.95086 -0.00001 0.00000 -0.00005 -0.00005 1.95081 A7 1.89299 0.00000 0.00000 -0.00003 -0.00003 1.89295 A8 1.90576 -0.00001 0.00000 -0.00006 -0.00006 1.90570 A9 1.95248 0.00000 0.00000 -0.00004 -0.00004 1.95244 A10 1.88277 0.00000 0.00000 0.00002 0.00002 1.88279 A11 1.90354 0.00000 0.00000 0.00004 0.00004 1.90358 A12 1.92474 0.00001 0.00000 0.00007 0.00007 1.92481 A13 2.01665 0.00000 0.00000 0.00003 0.00003 2.01667 A14 2.17351 0.00000 0.00000 0.00001 0.00001 2.17352 A15 2.09291 -0.00001 0.00000 -0.00004 -0.00004 2.09288 A16 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 A17 2.12865 0.00000 0.00000 -0.00002 -0.00002 2.12863 A18 2.02913 0.00000 0.00000 0.00002 0.00002 2.02915 A19 2.01226 0.00001 0.00000 0.00006 0.00006 2.01232 A20 2.18220 0.00000 0.00000 -0.00002 -0.00002 2.18218 A21 2.08872 -0.00001 0.00000 -0.00004 -0.00004 2.08868 A22 2.12550 0.00000 0.00000 -0.00002 -0.00002 2.12547 A23 2.12658 0.00000 0.00000 0.00000 0.00000 2.12658 A24 2.03111 0.00000 0.00000 0.00002 0.00002 2.03113 D1 -0.87793 0.00000 0.00000 0.00046 0.00046 -0.87746 D2 1.16954 0.00000 0.00000 0.00044 0.00044 1.16998 D3 -2.97815 0.00000 0.00000 0.00046 0.00046 -2.97769 D4 1.16541 0.00000 0.00000 0.00048 0.00048 1.16589 D5 -3.07031 0.00000 0.00000 0.00046 0.00046 -3.06985 D6 -0.93482 0.00000 0.00000 0.00048 0.00048 -0.93434 D7 -3.00206 0.00001 0.00000 0.00045 0.00045 -3.00160 D8 -0.95459 0.00000 0.00000 0.00043 0.00043 -0.95416 D9 1.18090 0.00001 0.00000 0.00045 0.00045 1.18135 D10 -3.13545 0.00000 0.00000 -0.00048 -0.00048 -3.13593 D11 -0.01044 0.00000 0.00000 -0.00025 -0.00025 -0.01069 D12 1.08913 -0.00001 0.00000 -0.00052 -0.00052 1.08861 D13 -2.06905 0.00000 0.00000 -0.00029 -0.00029 -2.06934 D14 -1.01563 0.00000 0.00000 -0.00044 -0.00044 -1.01607 D15 2.10938 0.00000 0.00000 -0.00021 -0.00021 2.10917 D16 1.08977 0.00000 0.00000 0.00042 0.00042 1.09020 D17 -2.04594 0.00000 0.00000 0.00029 0.00029 -2.04566 D18 -1.00429 0.00001 0.00000 0.00046 0.00046 -1.00382 D19 2.14319 0.00000 0.00000 0.00032 0.00032 2.14351 D20 -3.06880 0.00000 0.00000 0.00037 0.00037 -3.06843 D21 0.07867 0.00000 0.00000 0.00023 0.00023 0.07890 D22 -3.13148 -0.00001 0.00000 -0.00027 -0.00027 -3.13175 D23 0.01174 -0.00001 0.00000 -0.00038 -0.00038 0.01136 D24 -0.00716 0.00000 0.00000 -0.00002 -0.00002 -0.00718 D25 3.13607 -0.00001 0.00000 -0.00014 -0.00014 3.13593 D26 -0.00588 0.00000 0.00000 0.00002 0.00002 -0.00587 D27 3.13883 0.00001 0.00000 0.00014 0.00014 3.13897 D28 -3.14136 0.00000 0.00000 -0.00013 -0.00013 -3.14149 D29 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001539 0.001800 YES RMS Displacement 0.000357 0.001200 YES Predicted change in Energy=-1.795022D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0844 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0872 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5532 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5084 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0867 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0836 -DE/DX = 0.0 ! ! R7 R(4,12) 1.5092 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0751 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3163 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0735 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0748 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0773 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0745 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.5317 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.317 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.7448 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6442 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.7247 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.7763 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.4601 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.1917 -DE/DX = 0.0 ! ! A9 A(1,4,12) 111.8688 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.8746 -DE/DX = 0.0 ! ! A11 A(5,4,12) 109.0648 -DE/DX = 0.0 ! ! A12 A(6,4,12) 110.2795 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.5453 -DE/DX = 0.0 ! ! A14 A(1,7,9) 124.533 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.9149 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.7767 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.9625 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.2608 -DE/DX = 0.0 ! ! A19 A(4,12,13) 115.2937 -DE/DX = 0.0 ! ! A20 A(4,12,14) 125.0308 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6746 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.7819 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8439 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3739 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -50.3014 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 67.0097 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) -170.6357 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 66.7731 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -175.9158 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) -53.5611 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -172.0051 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -54.694 -DE/DX = 0.0 ! ! D9 D(7,1,4,12) 67.6606 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -179.648 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -0.5984 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 62.4027 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -118.5478 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -58.1911 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 120.8584 -DE/DX = 0.0 ! ! D16 D(1,4,12,13) 62.4394 -DE/DX = 0.0 ! ! D17 D(1,4,12,14) -117.2239 -DE/DX = 0.0 ! ! D18 D(5,4,12,13) -57.5413 -DE/DX = 0.0 ! ! D19 D(5,4,12,14) 122.7955 -DE/DX = 0.0 ! ! D20 D(6,4,12,13) -175.8295 -DE/DX = 0.0 ! ! D21 D(6,4,12,14) 4.5073 -DE/DX = 0.0 ! ! D22 D(1,7,9,10) -179.4207 -DE/DX = 0.0 ! ! D23 D(1,7,9,11) 0.6728 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -0.4101 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 179.6834 -DE/DX = 0.0 ! ! D26 D(4,12,14,15) -0.337 -DE/DX = 0.0 ! ! D27 D(4,12,14,16) 179.8416 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9866 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.192 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RHF|3-21G|C6H10|XO213|23-Nov-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-2.1384900121,-0.1572838025,-0.0658050597|H,-1 .9556168618,-1.2259397672,-0.0459411909|H,-3.2053898717,-0.0048869527, 0.0772382001|C,-1.3787348777,0.5159250812,1.1097681876|H,-1.6134099417 ,-0.0222301791,2.0242588653|H,-0.3119286561,0.4321120556,0.9389572534| C,-1.7179995875,0.4069655474,-1.4000536605|H,-1.8541394014,1.466745671 5,-1.51890734|C,-1.1968157945,-0.3018157321,-2.3791439393|H,-0.9043827 795,0.1478604712,-3.30900673|H,-1.0414436515,-1.3619130257,-2.29392911 49|C,-1.7697213701,1.9641525108,1.2758557375|H,-2.8047038234,2.1363870 95,1.5200674513|C,-0.9533891772,2.9877867085,1.1386218009|H,0.08473298 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Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 23 15:25:52 2015.