Entering Gaussian System, Link 0=g09
 Initial command:
 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26898.inp" -scrdir="/scratch/"
 Entering Link 1 = /mnt/data/applications/G09/g09/l1.exe PID=     26899.
  
 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:  EM64L-G09RevD.01 24-Apr-2013
                17-Mar-2016 
 ******************************************
 %nproc=4
 Will use up to    4 processors via shared memory.
 %Mem=4000MB
 %Chk=allene
 -----------------------
 #p B97D/6-31G* opt freq
 -----------------------
 1/14=-1,18=20,19=15,26=3,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-42/1,2,3;
 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;
 1/14=-1,18=20,19=15,26=3/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-42/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 Leave Link    1 at Thu Mar 17 13:19:00 2016, MaxMem=   524288000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l101.exe)
 --------
 opt freq
 --------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 C                     0.        0.       -1.3552 
 H                     0.        0.92472  -1.89384 
 H                     0.       -0.92472  -1.89384 
 C                     0.        0.        0. 
 C                     0.        0.        1.3552 
 H                     0.92472   0.        1.89384 
 H                    -0.92472   0.        1.89384 
 
 NAtoms=      7 NQM=        7 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7
 IAtWgt=          12           1           1          12          12           1           1
 AtmWgt=  12.0000000   1.0078250   1.0078250  12.0000000  12.0000000   1.0078250   1.0078250
 NucSpn=           0           1           1           0           0           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   2.7928460   0.0000000   0.0000000   2.7928460   2.7928460
 AtZNuc=   6.0000000   1.0000000   1.0000000   6.0000000   6.0000000   1.0000000   1.0000000
 Leave Link  101 at Thu Mar 17 13:19:01 2016, MaxMem=   524288000 cpu:         0.8
 (Enter /mnt/data/applications/G09/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.0702         estimate D2E/DX2                !
 ! R2    R(1,3)                  1.0702         estimate D2E/DX2                !
 ! R3    R(1,4)                  1.3552         estimate D2E/DX2                !
 ! R4    R(4,5)                  1.3552         estimate D2E/DX2                !
 ! R5    R(5,6)                  1.0702         estimate D2E/DX2                !
 ! R6    R(5,7)                  1.0702         estimate D2E/DX2                !
 ! A1    A(2,1,3)              119.5589         estimate D2E/DX2                !
 ! A2    A(2,1,4)              120.2205         estimate D2E/DX2                !
 ! A3    A(3,1,4)              120.2205         estimate D2E/DX2                !
 ! A4    A(4,5,6)              120.2205         estimate D2E/DX2                !
 ! A5    A(4,5,7)              120.2205         estimate D2E/DX2                !
 ! A6    A(6,5,7)              119.5589         estimate D2E/DX2                !
 ! A7    L(1,4,5,2,-1)         180.0            estimate D2E/DX2                !
 ! A8    L(1,4,5,2,-2)         180.0            estimate D2E/DX2                !
 ! D1    D(2,1,5,6)            -90.0            estimate D2E/DX2                !
 ! D2    D(2,1,5,7)             90.0            estimate D2E/DX2                !
 ! D3    D(3,1,5,6)             90.0            estimate D2E/DX2                !
 ! D4    D(3,1,5,7)            -90.0            estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=     28 maximum allowed number of steps=    100.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar 17 13:19:01 2016, MaxMem=   524288000 cpu:         0.0
 (Enter /mnt/data/applications/G09/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000   -1.355200
      2          1           0        0.000000    0.924716   -1.893841
      3          1           0        0.000000   -0.924716   -1.893841
      4          6           0        0.000000    0.000000    0.000000
      5          6           0        0.000000    0.000000    1.355200
      6          1           0        0.924716    0.000000    1.893841
      7          1           0       -0.924716    0.000000    1.893841
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  H    1.070156   0.000000
     3  H    1.070156   1.849432   0.000000
     4  C    1.355200   2.107543   2.107543   0.000000
     5  C    2.710400   3.378072   3.378072   1.355200   0.000000
     6  H    3.378072   4.007087   4.007087   2.107543   1.070156
     7  H    3.378072   4.007087   4.007087   2.107543   1.070156
                    6          7
     6  H    0.000000
     7  H    1.849432   0.000000
 Stoichiometry    C3H4
 Framework group  D2D[O(C),C2(C.C),2SGD(H2)]
 Deg. of freedom     3
 Full point group                 D2D     NOp   8
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C2V     NOp   4
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000    1.355200
      2          1           0        0.000000    0.924716    1.893841
      3          1           0        0.000000   -0.924716    1.893841
      4          6           0        0.000000    0.000000    0.000000
      5          6           0        0.000000    0.000000   -1.355200
      6          1           0       -0.924716    0.000000   -1.893841
      7          1           0        0.924716    0.000000   -1.893841
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    146.6071553      8.3866419      8.3866419
 Leave Link  202 at Thu Mar 17 13:19:01 2016, MaxMem=   524288000 cpu:         0.0
 (Enter /mnt/data/applications/G09/g09/l301.exe)
 Standard basis: 6-31G(d) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are    28 symmetry adapted cartesian basis functions of A1  symmetry.
 There are     3 symmetry adapted cartesian basis functions of A2  symmetry.
 There are    11 symmetry adapted cartesian basis functions of B1  symmetry.
 There are    11 symmetry adapted cartesian basis functions of B2  symmetry.
 There are    28 symmetry adapted basis functions of A1  symmetry.
 There are     3 symmetry adapted basis functions of A2  symmetry.
 There are    11 symmetry adapted basis functions of B1  symmetry.
 There are    11 symmetry adapted basis functions of B2  symmetry.
    53 basis functions,   100 primitive gaussians,    53 cartesian basis functions
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        57.8969875500 Hartrees.
 IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX=  0.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121
 NAtoms=    7 NActive=    7 NUniq=    3 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 R6Disp:  Grimme-D2 Dispersion energy=       -0.0023539078 Hartrees.
 Nuclear repulsion after empirical dispersion term =       57.8946336422 Hartrees.
 Leave Link  301 at Thu Mar 17 13:19:01 2016, MaxMem=   524288000 cpu:         0.2
 (Enter /mnt/data/applications/G09/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=    53 RedAO= T EigKep=  3.84D-03  NBF=    28     3    11    11
 NBsUse=    53 1.00D-06 EigRej= -1.00D+00 NBFU=    28     3    11    11
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           0 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=    53    53    53    53    53 MxSgAt=     7 MxSgA2=     7.
 Leave Link  302 at Thu Mar 17 13:19:01 2016, MaxMem=   524288000 cpu:         0.6
 (Enter /mnt/data/applications/G09/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar 17 13:19:01 2016, MaxMem=   524288000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l401.exe)
 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 Harris functional with IExCor= 3630 and IRadAn=       1 diagonalized for initial guess.
 HarFok:  IExCor= 3630 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -116.633769720246    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess orbital symmetries:
       Occupied  (A1) (B2) (A1) (A1) (B2) (A1) (B2) (E) (E) (E)
                 (E)
       Virtual   (E) (E) (A1) (B2) (E) (E) (A1) (B2) (A1) (E) (E)
                 (A1) (E) (E) (B2) (E) (E) (B2) (E) (E) (A1) (B2)
                 (A1) (B2) (B1) (E) (E) (A2) (B2) (B1) (A1) (E)
                 (E) (A1) (B2) (B2) (E) (E) (A1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Leave Link  401 at Thu Mar 17 13:19:01 2016, MaxMem=   524288000 cpu:         0.5
 (Enter /mnt/data/applications/G09/g09/l502.exe)
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 Keep J ints in memory in symmetry-blocked form, NReq=1930366.
 IVT=       28011 IEndB=       28011 NGot=   524288000 MDV=   523969424
 LenX=   523969424 LenY=   523966174
 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.
 FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=   1431 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -116.480609198669    
 DIIS: error= 4.35D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -116.480609198669     IErMin= 1 ErrMin= 4.35D-02
 ErrMax= 4.35D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-02 BMatP= 7.51D-02
 IDIUse=3 WtCom= 5.65D-01 WtEn= 4.35D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.196 Goal=   None    Shift=    0.000
 GapD=    0.196 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=1.15D-02 MaxDP=1.31D-01              OVMax= 1.76D-01

 Cycle   2  Pass 0  IDiag  1:
 E= -116.515078081738     Delta-E=       -0.034468883069 Rises=F Damp=T
 DIIS: error= 9.77D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -116.515078081738     IErMin= 2 ErrMin= 9.77D-03
 ErrMax= 9.77D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-03 BMatP= 7.51D-02
 IDIUse=3 WtCom= 9.02D-01 WtEn= 9.77D-02
 Coeff-Com:  0.125D+00 0.875D+00
 Coeff-En:   0.191D+00 0.809D+00
 Coeff:      0.131D+00 0.869D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=2.74D-03 MaxDP=4.48D-02 DE=-3.45D-02 OVMax= 1.54D-01

 Cycle   3  Pass 0  IDiag  1:
 E= -116.551074053559     Delta-E=       -0.035995971820 Rises=F Damp=F
 DIIS: error= 1.86D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -116.551074053559     IErMin= 2 ErrMin= 9.77D-03
 ErrMax= 1.86D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-02 BMatP= 5.30D-03
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.000D+00 0.000D+00 0.100D+01
 Gap=     0.199 Goal=   None    Shift=    0.000
 RMSDP=6.89D-03 MaxDP=1.10D-01 DE=-3.60D-02 OVMax= 1.75D-01

 Cycle   4  Pass 0  IDiag  1:
 E= -116.468859693483     Delta-E=        0.082214360075 Rises=F Damp=F
 DIIS: error= 4.69D-02 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 3 EnMin= -116.551074053559     IErMin= 2 ErrMin= 9.77D-03
 ErrMax= 4.69D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.04D-02 BMatP= 5.30D-03
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 Coeff-En:   0.000D+00 0.000D+00 0.813D+00 0.187D+00
 Coeff:      0.000D+00 0.000D+00 0.813D+00 0.187D+00
 Gap=     0.204 Goal=   None    Shift=    0.000
 RMSDP=3.36D-03 MaxDP=5.88D-02 DE= 8.22D-02 OVMax= 9.24D-02

 Cycle   5  Pass 0  IDiag  1:
 E= -116.555809037648     Delta-E=       -0.086949344165 Rises=F Damp=F
 DIIS: error= 1.48D-02 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -116.555809037648     IErMin= 2 ErrMin= 9.77D-03
 ErrMax= 1.48D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.94D-03 BMatP= 5.30D-03
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 Coeff-En:   0.000D+00 0.000D+00 0.425D+00 0.000D+00 0.575D+00
 Coeff:      0.000D+00 0.000D+00 0.425D+00 0.000D+00 0.575D+00
 Gap=     0.206 Goal=   None    Shift=    0.000
 RMSDP=1.81D-03 MaxDP=2.66D-02 DE=-8.69D-02 OVMax= 4.60D-02

 Cycle   6  Pass 0  IDiag  1:
 E= -116.564267467767     Delta-E=       -0.008458430119 Rises=F Damp=F
 DIIS: error= 1.93D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -116.564267467767     IErMin= 6 ErrMin= 1.93D-03
 ErrMax= 1.93D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-04 BMatP= 5.30D-03
 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.93D-02
 Coeff-Com: -0.102D-01 0.205D-01 0.394D-01-0.153D-01 0.196D+00 0.770D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.101D-01 0.201D-01 0.387D-01-0.150D-01 0.192D+00 0.774D+00
 Gap=     0.207 Goal=   None    Shift=    0.000
 RMSDP=2.39D-04 MaxDP=3.44D-03 DE=-8.46D-03 OVMax= 6.61D-03

 Cycle   7  Pass 0  IDiag  1:
 E= -116.564471201308     Delta-E=       -0.000203733542 Rises=F Damp=F
 DIIS: error= 1.46D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -116.564471201308     IErMin= 7 ErrMin= 1.46D-04
 ErrMax= 1.46D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.56D-07 BMatP= 1.92D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03
 Coeff-Com: -0.692D-03 0.156D-02 0.679D-02-0.219D-02 0.171D-01 0.839D-01
 Coeff-Com:  0.894D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.691D-03 0.156D-02 0.678D-02-0.218D-02 0.171D-01 0.838D-01
 Coeff:      0.894D+00
 Gap=     0.207 Goal=   None    Shift=    0.000
 RMSDP=1.59D-05 MaxDP=2.30D-04 DE=-2.04D-04 OVMax= 4.31D-04

 Cycle   8  Pass 0  IDiag  1:
 E= -116.564472227164     Delta-E=       -0.000001025855 Rises=F Damp=F
 DIIS: error= 5.46D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -116.564472227164     IErMin= 8 ErrMin= 5.46D-06
 ErrMax= 5.46D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-10 BMatP= 9.56D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-03-0.253D-03 0.142D-04 0.219D-03-0.196D-02-0.424D-02
 Coeff-Com:  0.482D-01 0.958D+00
 Coeff:      0.103D-03-0.253D-03 0.142D-04 0.219D-03-0.196D-02-0.424D-02
 Coeff:      0.482D-01 0.958D+00
 Gap=     0.207 Goal=   None    Shift=    0.000
 RMSDP=5.95D-07 MaxDP=5.46D-06 DE=-1.03D-06 OVMax= 1.26D-05

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   9  Pass 1  IDiag  1:
 E= -116.564517714649     Delta-E=       -0.000045487485 Rises=F Damp=F
 DIIS: error= 1.95D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -116.564517714649     IErMin= 1 ErrMin= 1.95D-05
 ErrMax= 1.95D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-08 BMatP= 1.29D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.207 Goal=   None    Shift=    0.000
 RMSDP=5.95D-07 MaxDP=5.46D-06 DE=-4.55D-05 OVMax= 3.99D-05

 Cycle  10  Pass 1  IDiag  1:
 E= -116.564517722669     Delta-E=       -0.000000008020 Rises=F Damp=F
 DIIS: error= 6.66D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -116.564517722669     IErMin= 2 ErrMin= 6.66D-06
 ErrMax= 6.66D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-09 BMatP= 1.29D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.219D+00 0.781D+00
 Coeff:      0.219D+00 0.781D+00
 Gap=     0.207 Goal=   None    Shift=    0.000
 RMSDP=1.74D-06 MaxDP=2.54D-05 DE=-8.02D-09 OVMax= 4.29D-05

 Cycle  11  Pass 1  IDiag  1:
 E= -116.564517721161     Delta-E=        0.000000001508 Rises=F Damp=F
 DIIS: error= 8.22D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -116.564517722669     IErMin= 2 ErrMin= 6.66D-06
 ErrMax= 8.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-09 BMatP= 2.29D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.636D-01 0.551D+00 0.386D+00
 Coeff:      0.636D-01 0.551D+00 0.386D+00
 Gap=     0.207 Goal=   None    Shift=    0.000
 RMSDP=1.15D-06 MaxDP=1.69D-05 DE= 1.51D-09 OVMax= 3.38D-05

 Cycle  12  Pass 1  IDiag  1:
 E= -116.564517724743     Delta-E=       -0.000000003582 Rises=F Damp=F
 DIIS: error= 3.21D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -116.564517724743     IErMin= 4 ErrMin= 3.21D-06
 ErrMax= 3.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-10 BMatP= 2.29D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.581D-02 0.267D+00 0.264D+00 0.463D+00
 Coeff:      0.581D-02 0.267D+00 0.264D+00 0.463D+00
 Gap=     0.207 Goal=   None    Shift=    0.000
 RMSDP=4.47D-07 MaxDP=5.70D-06 DE=-3.58D-09 OVMax= 8.90D-06

 Cycle  13  Pass 1  IDiag  1:
 E= -116.564517725150     Delta-E=       -0.000000000406 Rises=F Damp=F
 DIIS: error= 5.39D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -116.564517725150     IErMin= 5 ErrMin= 5.39D-07
 ErrMax= 5.39D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-12 BMatP= 3.66D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.145D-02 0.592D-01 0.585D-01 0.186D+00 0.698D+00
 Coeff:     -0.145D-02 0.592D-01 0.585D-01 0.186D+00 0.698D+00
 Gap=     0.207 Goal=   None    Shift=    0.000
 RMSDP=8.82D-08 MaxDP=7.59D-07 DE=-4.06D-10 OVMax= 9.63D-07

 Cycle  14  Pass 1  IDiag  1:
 E= -116.564517725158     Delta-E=       -0.000000000008 Rises=F Damp=F
 DIIS: error= 1.85D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -116.564517725158     IErMin= 6 ErrMin= 1.85D-08
 ErrMax= 1.85D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-14 BMatP= 7.16D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.230D-03 0.518D-02 0.397D-02 0.214D-01 0.768D-01 0.893D+00
 Coeff:     -0.230D-03 0.518D-02 0.397D-02 0.214D-01 0.768D-01 0.893D+00
 Gap=     0.207 Goal=   None    Shift=    0.000
 RMSDP=2.51D-09 MaxDP=3.81D-08 DE=-8.21D-12 OVMax= 7.45D-08

 SCF Done:  E(RB97D) =  -116.564517725     A.U. after   14 cycles
            NFock= 14  Conv=0.25D-08     -V/T= 2.0100
 KE= 1.154128021785D+02 PE=-3.853784795625D+02 EE= 9.550652601668D+01
 Leave Link  502 at Thu Mar 17 13:19:02 2016, MaxMem=   524288000 cpu:         1.8
 (Enter /mnt/data/applications/G09/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A1) (B2) (A1) (A1) (B2) (A1) (E) (E) (B2) (E)
                 (E)
       Virtual   (E) (E) (A1) (B2) (E) (E) (A1) (B2) (A1) (E) (E)
                 (A1) (E) (E) (B2) (E) (E) (E) (E) (B2) (A1) (B2)
                 (A1) (B2) (B1) (E) (E) (B2) (A2) (B1) (A1) (E)
                 (E) (A1) (B2) (B2) (E) (E) (A1) (A1) (B2) (A1)
 The electronic state is 1-A1.
 Alpha  occ. eigenvalues --   -9.94176  -9.92063  -9.92062  -0.70312  -0.63096
 Alpha  occ. eigenvalues --   -0.46882  -0.39494  -0.39494  -0.39039  -0.22250
 Alpha  occ. eigenvalues --   -0.22250
 Alpha virt. eigenvalues --   -0.01588  -0.01588   0.10562   0.12286   0.18899
 Alpha virt. eigenvalues --    0.18899   0.23804   0.30638   0.41012   0.51461
 Alpha virt. eigenvalues --    0.51461   0.59814   0.61238   0.61238   0.62908
 Alpha virt. eigenvalues --    0.79954   0.79954   0.83823   0.83823   0.85113
 Alpha virt. eigenvalues --    0.89927   0.93821   1.11601   1.13635   1.44287
 Alpha virt. eigenvalues --    1.53239   1.53239   1.58915   1.59548   1.82610
 Alpha virt. eigenvalues --    1.97705   2.00852   2.00852   2.03632   2.19092
 Alpha virt. eigenvalues --    2.31056   2.65425   2.65425   3.05004   3.98227
 Alpha virt. eigenvalues --    4.10728   4.44653
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.337367   0.348953   0.348953   0.609846  -0.150846   0.001581
     2  H    0.348953   0.525100  -0.038928  -0.013797   0.001581  -0.000039
     3  H    0.348953  -0.038928   0.525100  -0.013797   0.001581  -0.000039
     4  C    0.609846  -0.013797  -0.013797   4.549307   0.609846  -0.013797
     5  C   -0.150846   0.001581   0.001581   0.609846   5.337367   0.348953
     6  H    0.001581  -0.000039  -0.000039  -0.013797   0.348953   0.525100
     7  H    0.001581  -0.000039  -0.000039  -0.013797   0.348953  -0.038928
               7
     1  C    0.001581
     2  H   -0.000039
     3  H   -0.000039
     4  C   -0.013797
     5  C    0.348953
     6  H   -0.038928
     7  H    0.525100
 Mulliken charges:
               1
     1  C   -0.497435
     2  H    0.177170
     3  H    0.177170
     4  C    0.286189
     5  C   -0.497435
     6  H    0.177170
     7  H    0.177170
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C   -0.143094
     4  C    0.286189
     5  C   -0.143094
 Electronic spatial extent (au):  <R**2>=            181.5479
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              0.0000    Z=              0.0000  Tot=              0.0000
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -18.8336   YY=            -18.8336   ZZ=            -15.3257
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -1.1693   YY=             -1.1693   ZZ=              2.3386
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              0.0000  ZZZ=              0.0000  XYY=              0.0000
  XXY=              0.0000  XXZ=             -3.4389  XZZ=              0.0000  YZZ=              0.0000
  YYZ=              3.4389  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=            -25.7243 YYYY=            -25.7243 ZZZZ=           -181.6737 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -9.2251 XXZZ=            -34.6176 YYZZ=            -34.6176
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 5.789463364223D+01 E-N=-3.853784799590D+02  KE= 1.154128021785D+02
 Symmetry A1   KE= 1.070559524494D+02
 Symmetry A2   KE= 3.450584679895D-33
 Symmetry B1   KE= 4.178424864535D+00
 Symmetry B2   KE= 4.178424864535D+00
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Mar 17 13:19:02 2016, MaxMem=   524288000 cpu:         0.5
 (Enter /mnt/data/applications/G09/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient.
 Leave Link  701 at Thu Mar 17 13:19:02 2016, MaxMem=   524288000 cpu:         0.6
 (Enter /mnt/data/applications/G09/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar 17 13:19:02 2016, MaxMem=   524288000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2527 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2527 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2527 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Leave Link  703 at Thu Mar 17 13:19:02 2016, MaxMem=   524288000 cpu:         0.9
 (Enter /mnt/data/applications/G09/g09/l716.exe)
 Dipole        = 0.00000000D+00-1.99343070D-17-8.88178420D-16
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.062346837
      2        1           0.000000000    0.013073839   -0.009374977
      3        1           0.000000000   -0.013073839   -0.009374977
      4        6           0.000000000    0.000000000    0.000000000
      5        6           0.000000000    0.000000000   -0.062346837
      6        1           0.013073839    0.000000000    0.009374977
      7        1          -0.013073839    0.000000000    0.009374977
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.062346837 RMS     0.020481720
 Leave Link  716 at Thu Mar 17 13:19:02 2016, MaxMem=   524288000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.043596883 RMS     0.016397827
 Search for a local minimum.
 Step number   1 out of a maximum of   28
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .16398D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 The second derivative matrix:
                          R1        R2        R3        R4        R5
           R1           0.37210
           R2           0.00000   0.37210
           R3           0.00000   0.00000   0.53930
           R4           0.00000   0.00000   0.00000   0.53930
           R5           0.00000   0.00000   0.00000   0.00000   0.37210
           R6           0.00000   0.00000   0.00000   0.00000   0.00000
           A1           0.00000   0.00000   0.00000   0.00000   0.00000
           A2           0.00000   0.00000   0.00000   0.00000   0.00000
           A3           0.00000   0.00000   0.00000   0.00000   0.00000
           A4           0.00000   0.00000   0.00000   0.00000   0.00000
           A5           0.00000   0.00000   0.00000   0.00000   0.00000
           A6           0.00000   0.00000   0.00000   0.00000   0.00000
           A7           0.00000   0.00000   0.00000   0.00000   0.00000
           A8           0.00000   0.00000   0.00000   0.00000   0.00000
           D1           0.00000   0.00000   0.00000   0.00000   0.00000
           D2           0.00000   0.00000   0.00000   0.00000   0.00000
           D3           0.00000   0.00000   0.00000   0.00000   0.00000
           D4           0.00000   0.00000   0.00000   0.00000   0.00000
                          R6        A1        A2        A3        A4
           R6           0.37210
           A1           0.00000   0.16000
           A2           0.00000   0.00000   0.16000
           A3           0.00000   0.00000   0.00000   0.16000
           A4           0.00000   0.00000   0.00000   0.00000   0.16000
           A5           0.00000   0.00000   0.00000   0.00000   0.00000
           A6           0.00000   0.00000   0.00000   0.00000   0.00000
           A7           0.00000   0.00000   0.00000   0.00000   0.00000
           A8           0.00000   0.00000   0.00000   0.00000   0.00000
           D1           0.00000   0.00000   0.00000   0.00000   0.00000
           D2           0.00000   0.00000   0.00000   0.00000   0.00000
           D3           0.00000   0.00000   0.00000   0.00000   0.00000
           D4           0.00000   0.00000   0.00000   0.00000   0.00000
                          A5        A6        A7        A8        D1
           A5           0.16000
           A6           0.00000   0.16000
           A7           0.00000   0.00000   0.02681
           A8           0.00000   0.00000   0.00000   0.02681
           D1           0.00000   0.00000   0.00000   0.00000   0.00230
           D2           0.00000   0.00000   0.00000   0.00000   0.00000
           D3           0.00000   0.00000   0.00000   0.00000   0.00000
           D4           0.00000   0.00000   0.00000   0.00000   0.00000
                          D2        D3        D4
           D2           0.00230
           D3           0.00000   0.00230
           D4           0.00000   0.00000   0.00230
 ITU=  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.02681   0.02681
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.37210
     Eigenvalues ---    0.37210   0.37210   0.37210   0.53930   0.53930
 RFO step:  Lambda=-9.68606370D-03 EMin= 2.30000000D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.03753180 RMS(Int)=  0.00010171
 Iteration  2 RMS(Cart)=  0.00012072 RMS(Int)=  0.00000001
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000000
 ITry= 1 IFail=0 DXMaxC= 7.94D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 ClnCor:  largest displacement from symmetrization is 7.63D-14 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.02230   0.01602   0.00000   0.04195   0.04195   2.06425
    R2        2.02230   0.01602   0.00000   0.04195   0.04195   2.06425
    R3        2.56096  -0.04360   0.00000  -0.07941  -0.07941   2.48154
    R4        2.56096  -0.04360   0.00000  -0.07941  -0.07941   2.48154
    R5        2.02230   0.01602   0.00000   0.04195   0.04195   2.06425
    R6        2.02230   0.01602   0.00000   0.04195   0.04195   2.06425
    A1        2.08670  -0.00205   0.00000  -0.01208  -0.01208   2.07462
    A2        2.09824   0.00102   0.00000   0.00604   0.00604   2.10428
    A3        2.09824   0.00102   0.00000   0.00604   0.00604   2.10428
    A4        2.09824   0.00102   0.00000   0.00604   0.00604   2.10428
    A5        2.09824   0.00102   0.00000   0.00604   0.00604   2.10428
    A6        2.08670  -0.00205   0.00000  -0.01208  -0.01208   2.07462
    A7        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    A8        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D1       -1.57080   0.00000   0.00000   0.00000   0.00000  -1.57080
    D2        1.57080   0.00000   0.00000   0.00000   0.00000   1.57080
    D3        1.57080   0.00000   0.00000   0.00000   0.00000   1.57080
    D4       -1.57080   0.00000   0.00000   0.00000   0.00000  -1.57080
         Item               Value     Threshold  Converged?
 Maximum Force            0.043597     0.000450     NO 
 RMS     Force            0.016398     0.000300     NO 
 Maximum Displacement     0.079414     0.001800     NO 
 RMS     Displacement     0.037447     0.001200     NO 
 Predicted change in Energy=-4.940328D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar 17 13:19:02 2016, MaxMem=   524288000 cpu:         0.0
 (Enter /mnt/data/applications/G09/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000   -1.313176
      2          1           0        0.000000    0.940560   -1.868682
      3          1           0        0.000000   -0.940560   -1.868682
      4          6           0        0.000000    0.000000    0.000000
      5          6           0        0.000000    0.000000    1.313176
      6          1           0        0.940560    0.000000    1.868682
      7          1           0       -0.940560    0.000000    1.868682
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  H    1.092355   0.000000
     3  H    1.092355   1.881119   0.000000
     4  C    1.313176   2.092038   2.092038   0.000000
     5  C    2.626352   3.317962   3.317962   1.313176   0.000000
     6  H    3.317962   3.967013   3.967013   2.092038   1.092355
     7  H    3.317962   3.967013   3.967013   2.092038   1.092355
                    6          7
     6  H    0.000000
     7  H    1.881119   0.000000
 Stoichiometry    C3H4
 Framework group  D2D[O(C),C2(C.C),2SGD(H2)]
 Deg. of freedom     3
 Full point group                 D2D     NOp   8
 RotChk:  IX=0 Diff= 0.00D+00
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C2V     NOp   4
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000    1.313176
      2          1           0        0.000000    0.940560    1.868682
      3          1           0        0.000000   -0.940560    1.868682
      4          6           0        0.000000    0.000000    0.000000
      5          6           0        0.000000    0.000000   -1.313176
      6          1           0       -0.940560    0.000000   -1.868682
      7          1           0        0.940560    0.000000   -1.868682
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    141.7096272      8.8280923      8.8280923
 Leave Link  202 at Thu Mar 17 13:19:02 2016, MaxMem=   524288000 cpu:         0.0
 (Enter /mnt/data/applications/G09/g09/l301.exe)
 Standard basis: 6-31G(d) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are    28 symmetry adapted cartesian basis functions of A1  symmetry.
 There are     3 symmetry adapted cartesian basis functions of A2  symmetry.
 There are    11 symmetry adapted cartesian basis functions of B1  symmetry.
 There are    11 symmetry adapted cartesian basis functions of B2  symmetry.
 There are    28 symmetry adapted basis functions of A1  symmetry.
 There are     3 symmetry adapted basis functions of A2  symmetry.
 There are    11 symmetry adapted basis functions of B1  symmetry.
 There are    11 symmetry adapted basis functions of B2  symmetry.
    53 basis functions,   100 primitive gaussians,    53 cartesian basis functions
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        58.8889276429 Hartrees.
 IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX=  0.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121
 NAtoms=    7 NActive=    7 NUniq=    3 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 R6Disp:  Grimme-D2 Dispersion energy=       -0.0023705421 Hartrees.
 Nuclear repulsion after empirical dispersion term =       58.8865571008 Hartrees.
 Leave Link  301 at Thu Mar 17 13:19:02 2016, MaxMem=   524288000 cpu:         0.2
 (Enter /mnt/data/applications/G09/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=    53 RedAO= T EigKep=  3.04D-03  NBF=    28     3    11    11
 NBsUse=    53 1.00D-06 EigRej= -1.00D+00 NBFU=    28     3    11    11
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           0 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=    53    53    53    53    53 MxSgAt=     7 MxSgA2=     7.
 Leave Link  302 at Thu Mar 17 13:19:03 2016, MaxMem=   524288000 cpu:         0.6
 (Enter /mnt/data/applications/G09/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar 17 13:19:03 2016, MaxMem=   524288000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l401.exe)
 Initial guess from the checkpoint file:  "allene.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess orbital symmetries:
       Occupied  (A1) (B2) (A1) (A1) (B2) (A1) (E) (E) (B2) (E)
                 (E)
       Virtual   (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2)
                 (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2)
                 (A1) (B1) (A2) (B1) (E) (E) (E) (E) (E) (E) (E)
                 (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E)
 The electronic state of the initial guess is 1-A1.
 Generating alternative initial guess.
 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 Harris functional with IExCor= 3630 and IRadAn=       1 diagonalized for initial guess.
 HarFok:  IExCor= 3630 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -116.645534410473    
 Leave Link  401 at Thu Mar 17 13:19:03 2016, MaxMem=   524288000 cpu:         0.8
 (Enter /mnt/data/applications/G09/g09/l502.exe)
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 Keep J ints in memory in symmetry-blocked form, NReq=1930366.
 IVT=       28011 IEndB=       28011 NGot=   524288000 MDV=   523969424
 LenX=   523969424 LenY=   523966174
 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.
 FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=   1431 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -116.567991593656    
 DIIS: error= 3.49D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -116.567991593656     IErMin= 1 ErrMin= 3.49D-03
 ErrMax= 3.49D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-04 BMatP= 8.42D-04
 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.49D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.729 Goal=   None    Shift=    0.000
 GapD=    0.729 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=3.29D-03 MaxDP=3.75D-02              OVMax= 1.51D-02

 Cycle   2  Pass 0  IDiag  1:
 E= -116.568824682034     Delta-E=       -0.000833088379 Rises=F Damp=F
 DIIS: error= 4.22D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -116.568824682034     IErMin= 1 ErrMin= 3.49D-03
 ErrMax= 4.22D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-04 BMatP= 8.42D-04
 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.22D-02
 Coeff-Com:  0.423D+00 0.577D+00
 Coeff-En:   0.217D-01 0.978D+00
 Coeff:      0.406D+00 0.594D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=8.14D-04 MaxDP=1.15D-02 DE=-8.33D-04 OVMax= 1.92D-02

 Cycle   3  Pass 0  IDiag  1:
 E= -116.568792859176     Delta-E=        0.000031822858 Rises=F Damp=F
 DIIS: error= 3.52D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -116.568824682034     IErMin= 1 ErrMin= 3.49D-03
 ErrMax= 3.52D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-04 BMatP= 5.37D-04
 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.52D-02
 Coeff-Com:  0.707D-01 0.481D+00 0.448D+00
 Coeff-En:   0.000D+00 0.510D+00 0.490D+00
 Coeff:      0.683D-01 0.482D+00 0.449D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=4.76D-04 MaxDP=6.03D-03 DE= 3.18D-05 OVMax= 1.11D-02

 Cycle   4  Pass 0  IDiag  1:
 E= -116.569368618200     Delta-E=       -0.000575759024 Rises=F Damp=F
 DIIS: error= 3.52D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -116.569368618200     IErMin= 4 ErrMin= 3.52D-04
 ErrMax= 3.52D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-06 BMatP= 5.35D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.52D-03
 Coeff-Com:  0.141D-01 0.188D+00 0.214D+00 0.584D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.140D-01 0.187D+00 0.213D+00 0.586D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=5.99D-05 MaxDP=6.17D-04 DE=-5.76D-04 OVMax= 8.76D-04

 Cycle   5  Pass 0  IDiag  1:
 E= -116.569375005626     Delta-E=       -0.000006387426 Rises=F Damp=F
 DIIS: error= 8.93D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -116.569375005626     IErMin= 5 ErrMin= 8.93D-05
 ErrMax= 8.93D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-07 BMatP= 6.72D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.276D-03 0.141D-01 0.386D-01 0.225D+00 0.723D+00
 Coeff:     -0.276D-03 0.141D-01 0.386D-01 0.225D+00 0.723D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=1.89D-05 MaxDP=1.82D-04 DE=-6.39D-06 OVMax= 2.00D-04

 Cycle   6  Pass 0  IDiag  1:
 E= -116.569375522276     Delta-E=       -0.000000516649 Rises=F Damp=F
 DIIS: error= 3.06D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -116.569375522276     IErMin= 6 ErrMin= 3.06D-06
 ErrMax= 3.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-10 BMatP= 4.19D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.120D-03 0.145D-02 0.616D-02 0.384D-01 0.130D+00 0.824D+00
 Coeff:     -0.120D-03 0.145D-02 0.616D-02 0.384D-01 0.130D+00 0.824D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=9.18D-07 MaxDP=8.45D-06 DE=-5.17D-07 OVMax= 6.61D-06

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   7  Pass 1  IDiag  1:
 E= -116.569424563915     Delta-E=       -0.000049041639 Rises=F Damp=F
 DIIS: error= 2.10D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -116.569424563915     IErMin= 1 ErrMin= 2.10D-05
 ErrMax= 2.10D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-08 BMatP= 1.56D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=9.18D-07 MaxDP=8.45D-06 DE=-4.90D-05 OVMax= 4.13D-05

 Cycle   8  Pass 1  IDiag  1:
 E= -116.569424575244     Delta-E=       -0.000000011329 Rises=F Damp=F
 DIIS: error= 5.44D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -116.569424575244     IErMin= 2 ErrMin= 5.44D-06
 ErrMax= 5.44D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-09 BMatP= 1.56D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.165D+00 0.835D+00
 Coeff:      0.165D+00 0.835D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=2.09D-06 MaxDP=2.68D-05 DE=-1.13D-08 OVMax= 4.78D-05

 Cycle   9  Pass 1  IDiag  1:
 E= -116.569424572379     Delta-E=        0.000000002864 Rises=F Damp=F
 DIIS: error= 8.64D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -116.569424575244     IErMin= 2 ErrMin= 5.44D-06
 ErrMax= 8.64D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-09 BMatP= 1.99D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.428D-01 0.599D+00 0.358D+00
 Coeff:      0.428D-01 0.599D+00 0.358D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=1.23D-06 MaxDP=1.73D-05 DE= 2.86D-09 OVMax= 3.32D-05

 Cycle  10  Pass 1  IDiag  1:
 E= -116.569424577285     Delta-E=       -0.000000004906 Rises=F Damp=F
 DIIS: error= 1.98D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -116.569424577285     IErMin= 4 ErrMin= 1.98D-06
 ErrMax= 1.98D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-10 BMatP= 1.99D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.423D-02 0.278D+00 0.200D+00 0.518D+00
 Coeff:      0.423D-02 0.278D+00 0.200D+00 0.518D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=3.34D-07 MaxDP=3.73D-06 DE=-4.91D-09 OVMax= 5.20D-06

 Cycle  11  Pass 1  IDiag  1:
 E= -116.569424577443     Delta-E=       -0.000000000158 Rises=F Damp=F
 DIIS: error= 5.43D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -116.569424577443     IErMin= 5 ErrMin= 5.43D-07
 ErrMax= 5.43D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.17D-12 BMatP= 1.50D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.146D-02 0.523D-01 0.310D-01 0.224D+00 0.695D+00
 Coeff:     -0.146D-02 0.523D-01 0.310D-01 0.224D+00 0.695D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=1.05D-07 MaxDP=1.05D-06 DE=-1.58D-10 OVMax= 1.03D-06

 Cycle  12  Pass 1  IDiag  1:
 E= -116.569424577453     Delta-E=       -0.000000000010 Rises=F Damp=F
 DIIS: error= 1.98D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -116.569424577453     IErMin= 6 ErrMin= 1.98D-08
 ErrMax= 1.98D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-14 BMatP= 8.17D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.275D-03 0.623D-02 0.234D-02 0.378D-01 0.120D+00 0.834D+00
 Coeff:     -0.275D-03 0.623D-02 0.234D-02 0.378D-01 0.120D+00 0.834D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=2.65D-09 MaxDP=4.13D-08 DE=-9.81D-12 OVMax= 7.19D-08

 SCF Done:  E(RB97D) =  -116.569424577     A.U. after   12 cycles
            NFock= 12  Conv=0.27D-08     -V/T= 2.0090
 KE= 1.155317812093D+02 PE=-3.875012486448D+02 EE= 9.651348575730D+01
 Leave Link  502 at Thu Mar 17 13:19:03 2016, MaxMem=   524288000 cpu:         1.7
 (Enter /mnt/data/applications/G09/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient.
 Leave Link  701 at Thu Mar 17 13:19:04 2016, MaxMem=   524288000 cpu:         0.6
 (Enter /mnt/data/applications/G09/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar 17 13:19:04 2016, MaxMem=   524288000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2527 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2527 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2527 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Leave Link  703 at Thu Mar 17 13:19:04 2016, MaxMem=   524288000 cpu:         0.9
 (Enter /mnt/data/applications/G09/g09/l716.exe)
 Dipole        = 0.00000000D+00-7.27540295D-17 8.88178420D-16
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.002589975
      2        1           0.000000000   -0.000287142   -0.002648655
      3        1           0.000000000    0.000287142   -0.002648655
      4        6           0.000000000    0.000000000    0.000000000
      5        6           0.000000000    0.000000000   -0.002589975
      6        1          -0.000287142    0.000000000    0.002648655
      7        1           0.000287142    0.000000000    0.002648655
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002648655 RMS     0.001410964
 Leave Link  716 at Thu Mar 17 13:19:04 2016, MaxMem=   524288000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003339432 RMS     0.001715163
 Search for a local minimum.
 Step number   2 out of a maximum of   28
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .17152D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -4.91D-03 DEPred=-4.94D-03 R= 9.93D-01
 TightC=F SS=  1.41D+00  RLast= 1.42D-01 DXNew= 5.0454D-01 4.2522D-01
 Trust test= 9.93D-01 RLast= 1.42D-01 DXMaxT set to 4.25D-01
 The second derivative matrix:
                          R1        R2        R3        R4        R5
           R1           0.36911
           R2          -0.00299   0.36911
           R3           0.00003   0.00003   0.56460
           R4           0.00003   0.00003   0.02530   0.56460
           R5          -0.00299  -0.00299   0.00003   0.00003   0.36911
           R6          -0.00299  -0.00299   0.00003   0.00003  -0.00299
           A1           0.00514   0.00514  -0.01481  -0.01481   0.00514
           A2          -0.00257  -0.00257   0.00740   0.00740  -0.00257
           A3          -0.00257  -0.00257   0.00740   0.00740  -0.00257
           A4          -0.00257  -0.00257   0.00740   0.00740  -0.00257
           A5          -0.00257  -0.00257   0.00740   0.00740  -0.00257
           A6           0.00514   0.00514  -0.01481  -0.01481   0.00514
           A7           0.00000   0.00000   0.00000   0.00000   0.00000
           A8           0.00000   0.00000   0.00000   0.00000   0.00000
           D1           0.00000   0.00000   0.00000   0.00000   0.00000
           D2           0.00000   0.00000   0.00000   0.00000   0.00000
           D3           0.00000   0.00000   0.00000   0.00000   0.00000
           D4           0.00000   0.00000   0.00000   0.00000   0.00000
                          R6        A1        A2        A3        A4
           R6           0.36911
           A1           0.00514   0.15978
           A2          -0.00257   0.00011   0.15994
           A3          -0.00257   0.00011  -0.00006   0.15994
           A4          -0.00257   0.00011  -0.00006  -0.00006   0.15994
           A5          -0.00257   0.00011  -0.00006  -0.00006  -0.00006
           A6           0.00514  -0.00022   0.00011   0.00011   0.00011
           A7           0.00000   0.00000   0.00000   0.00000   0.00000
           A8           0.00000   0.00000   0.00000   0.00000   0.00000
           D1           0.00000   0.00000   0.00000   0.00000   0.00000
           D2           0.00000   0.00000   0.00000   0.00000   0.00000
           D3           0.00000   0.00000   0.00000   0.00000   0.00000
           D4           0.00000   0.00000   0.00000   0.00000   0.00000
                          A5        A6        A7        A8        D1
           A5           0.15994
           A6           0.00011   0.15978
           A7           0.00000   0.00000   0.02681
           A8           0.00000   0.00000   0.00000   0.02681
           D1           0.00000   0.00000   0.00000   0.00000   0.00230
           D2           0.00000   0.00000   0.00000   0.00000   0.00000
           D3           0.00000   0.00000   0.00000   0.00000   0.00000
           D4           0.00000   0.00000   0.00000   0.00000   0.00000
                          D2        D3        D4
           D2           0.00230
           D3           0.00000   0.00230
           D4           0.00000   0.00000   0.00230
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.02681   0.02681
     Eigenvalues ---    0.15476   0.16000   0.16000   0.16000   0.36166
     Eigenvalues ---    0.37210   0.37210   0.37210   0.53930   0.59294
 RFO step:  Lambda=-2.42295582D-04 EMin= 2.30000000D-03
 Quartic linear search produced a step of -0.01178.
 Iteration  1 RMS(Cart)=  0.01171369 RMS(Int)=  0.00005577
 Iteration  2 RMS(Cart)=  0.00005684 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ITry= 1 IFail=0 DXMaxC= 2.36D-02 DCOld= 1.00D+10 DXMaxT= 4.25D-01 DXLimC= 3.00D+00 Rises=F
 ClnCor:  largest displacement from symmetrization is 3.58D-13 for atom     6.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.06425   0.00110  -0.00049   0.00449   0.00400   2.06825
    R2        2.06425   0.00110  -0.00049   0.00449   0.00400   2.06825
    R3        2.48154   0.00271   0.00094   0.00202   0.00295   2.48449
    R4        2.48154   0.00271   0.00094   0.00202   0.00295   2.48449
    R5        2.06425   0.00110  -0.00049   0.00449   0.00400   2.06825
    R6        2.06425   0.00110  -0.00049   0.00449   0.00400   2.06825
    A1        2.07462  -0.00334   0.00014  -0.02107  -0.02093   2.05369
    A2        2.10428   0.00167  -0.00007   0.01054   0.01046   2.11475
    A3        2.10428   0.00167  -0.00007   0.01054   0.01046   2.11475
    A4        2.10428   0.00167  -0.00007   0.01054   0.01046   2.11475
    A5        2.10428   0.00167  -0.00007   0.01054   0.01046   2.11475
    A6        2.07462  -0.00334   0.00014  -0.02107  -0.02093   2.05369
    A7        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    A8        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D1       -1.57080   0.00000   0.00000   0.00000   0.00000  -1.57080
    D2        1.57080   0.00000   0.00000   0.00000   0.00000   1.57080
    D3        1.57080   0.00000   0.00000   0.00000   0.00000   1.57080
    D4       -1.57080   0.00000   0.00000   0.00000   0.00000  -1.57080
         Item               Value     Threshold  Converged?
 Maximum Force            0.003339     0.000450     NO 
 RMS     Force            0.001715     0.000300     NO 
 Maximum Displacement     0.023562     0.001800     NO 
 RMS     Displacement     0.011721     0.001200     NO 
 Predicted change in Energy=-1.215745D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar 17 13:19:04 2016, MaxMem=   524288000 cpu:         0.0
 (Enter /mnt/data/applications/G09/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000   -1.314738
      2          1           0        0.000000    0.936506   -1.881150
      3          1           0        0.000000   -0.936506   -1.881150
      4          6           0        0.000000    0.000000    0.000000
      5          6           0        0.000000    0.000000    1.314738
      6          1           0        0.936506    0.000000    1.881150
      7          1           0       -0.936506    0.000000    1.881150
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  H    1.094470   0.000000
     3  H    1.094470   1.873011   0.000000
     4  C    1.314738   2.101373   2.101373   0.000000
     5  C    2.629476   3.330277   3.330277   1.314738   0.000000
     6  H    3.330277   3.988608   3.988608   2.101373   1.094470
     7  H    3.330277   3.988608   3.988608   2.101373   1.094470
                    6          7
     6  H    0.000000
     7  H    1.873011   0.000000
 Stoichiometry    C3H4
 Framework group  D2D[O(C),C2(C.C),2SGD(H2)]
 Deg. of freedom     3
 Full point group                 D2D     NOp   8
 RotChk:  IX=0 Diff= 3.95D-16
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C2V     NOp   4
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000    1.314738
      2          1           0        0.000000    0.936506    1.881150
      3          1           0        0.000000   -0.936506    1.881150
      4          6           0        0.000000    0.000000    0.000000
      5          6           0        0.000000    0.000000   -1.314738
      6          1           0       -0.936506    0.000000   -1.881150
      7          1           0        0.936506    0.000000   -1.881150
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    142.9391895      8.7863959      8.7863959
 Leave Link  202 at Thu Mar 17 13:19:04 2016, MaxMem=   524288000 cpu:         0.0
 (Enter /mnt/data/applications/G09/g09/l301.exe)
 Standard basis: 6-31G(d) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are    28 symmetry adapted cartesian basis functions of A1  symmetry.
 There are     3 symmetry adapted cartesian basis functions of A2  symmetry.
 There are    11 symmetry adapted cartesian basis functions of B1  symmetry.
 There are    11 symmetry adapted cartesian basis functions of B2  symmetry.
 There are    28 symmetry adapted basis functions of A1  symmetry.
 There are     3 symmetry adapted basis functions of A2  symmetry.
 There are    11 symmetry adapted basis functions of B1  symmetry.
 There are    11 symmetry adapted basis functions of B2  symmetry.
    53 basis functions,   100 primitive gaussians,    53 cartesian basis functions
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        58.7817865266 Hartrees.
 IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX=  0.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121
 NAtoms=    7 NActive=    7 NUniq=    3 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 R6Disp:  Grimme-D2 Dispersion energy=       -0.0023577815 Hartrees.
 Nuclear repulsion after empirical dispersion term =       58.7794287451 Hartrees.
 Leave Link  301 at Thu Mar 17 13:19:04 2016, MaxMem=   524288000 cpu:         0.2
 (Enter /mnt/data/applications/G09/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=    53 RedAO= T EigKep=  3.08D-03  NBF=    28     3    11    11
 NBsUse=    53 1.00D-06 EigRej= -1.00D+00 NBFU=    28     3    11    11
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           0 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=    53    53    53    53    53 MxSgAt=     7 MxSgA2=     7.
 Leave Link  302 at Thu Mar 17 13:19:04 2016, MaxMem=   524288000 cpu:         0.6
 (Enter /mnt/data/applications/G09/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar 17 13:19:04 2016, MaxMem=   524288000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l401.exe)
 Initial guess from the checkpoint file:  "allene.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess orbital symmetries:
       Occupied  (A1) (B2) (A1) (A1) (B2) (A1) (B2) (E) (E) (E)
                 (E)
       Virtual   (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2)
                 (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2)
                 (A1) (B1) (A2) (B1) (E) (E) (E) (E) (E) (E) (E)
                 (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E)
 The electronic state of the initial guess is 1-A1.
 Generating alternative initial guess.
 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 Harris functional with IExCor= 3630 and IRadAn=       1 diagonalized for initial guess.
 HarFok:  IExCor= 3630 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -116.644371073884    
 Leave Link  401 at Thu Mar 17 13:19:04 2016, MaxMem=   524288000 cpu:         0.7
 (Enter /mnt/data/applications/G09/g09/l502.exe)
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 Keep J ints in memory in symmetry-blocked form, NReq=1930366.
 IVT=       28011 IEndB=       28011 NGot=   524288000 MDV=   523969424
 LenX=   523969424 LenY=   523966174
 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.
 FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=   1431 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -116.569515586385    
 DIIS: error= 4.81D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -116.569515586385     IErMin= 1 ErrMin= 4.81D-04
 ErrMax= 4.81D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-05 BMatP= 1.39D-05
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.81D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.732 Goal=   None    Shift=    0.000
 RMSDP=1.16D-04 MaxDP=1.24D-03              OVMax= 1.38D-03

 Cycle   2  Pass 0  IDiag  1:
 E= -116.569530930492     Delta-E=       -0.000015344107 Rises=F Damp=F
 DIIS: error= 2.51D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -116.569530930492     IErMin= 2 ErrMin= 2.51D-04
 ErrMax= 2.51D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-06 BMatP= 1.39D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.51D-03
 Coeff-Com:  0.256D+00 0.744D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.256D+00 0.744D+00
 Gap=     0.216 Goal=   None    Shift=    0.000
 RMSDP=7.16D-05 MaxDP=6.68D-04 DE=-1.53D-05 OVMax= 9.55D-04

 Cycle   3  Pass 0  IDiag  1:
 E= -116.569532282173     Delta-E=       -0.000001351681 Rises=F Damp=F
 DIIS: error= 1.74D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -116.569532282173     IErMin= 3 ErrMin= 1.74D-04
 ErrMax= 1.74D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-06 BMatP= 3.08D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03
 Coeff-Com:  0.431D-01 0.433D+00 0.524D+00
 Coeff-En:   0.000D+00 0.377D+00 0.623D+00
 Coeff:      0.431D-01 0.433D+00 0.524D+00
 Gap=     0.216 Goal=   None    Shift=    0.000
 RMSDP=2.75D-05 MaxDP=4.01D-04 DE=-1.35D-06 OVMax= 7.23D-04

 Cycle   4  Pass 0  IDiag  1:
 E= -116.569533777624     Delta-E=       -0.000001495451 Rises=F Damp=F
 DIIS: error= 1.05D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -116.569533777624     IErMin= 4 ErrMin= 1.05D-04
 ErrMax= 1.05D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-07 BMatP= 1.85D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03
 Coeff-Com:  0.116D-01 0.258D+00 0.381D+00 0.350D+00
 Coeff-En:   0.000D+00 0.000D+00 0.149D+00 0.851D+00
 Coeff:      0.116D-01 0.258D+00 0.381D+00 0.350D+00
 Gap=     0.216 Goal=   None    Shift=    0.000
 RMSDP=1.32D-05 MaxDP=1.63D-04 DE=-1.50D-06 OVMax= 2.68D-04

 Cycle   5  Pass 0  IDiag  1:
 E= -116.569534179663     Delta-E=       -0.000000402039 Rises=F Damp=F
 DIIS: error= 6.00D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -116.569534179663     IErMin= 5 ErrMin= 6.00D-06
 ErrMax= 6.00D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-09 BMatP= 3.68D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.106D-02 0.444D-01 0.820D-01 0.112D+00 0.763D+00
 Coeff:     -0.106D-02 0.444D-01 0.820D-01 0.112D+00 0.763D+00
 Gap=     0.216 Goal=   None    Shift=    0.000
 RMSDP=8.75D-07 MaxDP=1.05D-05 DE=-4.02D-07 OVMax= 1.26D-05

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   6  Pass 1  IDiag  1:
 E= -116.569582912030     Delta-E=       -0.000048732367 Rises=F Damp=F
 DIIS: error= 2.08D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -116.569582912030     IErMin= 1 ErrMin= 2.08D-05
 ErrMax= 2.08D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-08 BMatP= 1.53D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.216 Goal=   None    Shift=    0.000
 RMSDP=8.75D-07 MaxDP=1.05D-05 DE=-4.87D-05 OVMax= 4.09D-05

 Cycle   7  Pass 1  IDiag  1:
 E= -116.569582923227     Delta-E=       -0.000000011197 Rises=F Damp=F
 DIIS: error= 5.24D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -116.569582923227     IErMin= 2 ErrMin= 5.24D-06
 ErrMax= 5.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-09 BMatP= 1.53D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.151D+00 0.849D+00
 Coeff:      0.151D+00 0.849D+00
 Gap=     0.216 Goal=   None    Shift=    0.000
 RMSDP=1.96D-06 MaxDP=2.57D-05 DE=-1.12D-08 OVMax= 4.55D-05

 Cycle   8  Pass 1  IDiag  1:
 E= -116.569582920550     Delta-E=        0.000000002677 Rises=F Damp=F
 DIIS: error= 8.34D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -116.569582923227     IErMin= 2 ErrMin= 5.24D-06
 ErrMax= 8.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-09 BMatP= 1.77D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.397D-01 0.603D+00 0.357D+00
 Coeff:      0.397D-01 0.603D+00 0.357D+00
 Gap=     0.216 Goal=   None    Shift=    0.000
 RMSDP=1.18D-06 MaxDP=1.65D-05 DE= 2.68D-09 OVMax= 3.20D-05

 Cycle   9  Pass 1  IDiag  1:
 E= -116.569582925030     Delta-E=       -0.000000004480 Rises=F Damp=F
 DIIS: error= 2.01D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -116.569582925030     IErMin= 4 ErrMin= 2.01D-06
 ErrMax= 2.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-10 BMatP= 1.77D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.423D-02 0.285D+00 0.203D+00 0.508D+00
 Coeff:      0.423D-02 0.285D+00 0.203D+00 0.508D+00
 Gap=     0.216 Goal=   None    Shift=    0.000
 RMSDP=3.32D-07 MaxDP=3.74D-06 DE=-4.48D-09 OVMax= 5.25D-06

 Cycle  10  Pass 1  IDiag  1:
 E= -116.569582925188     Delta-E=       -0.000000000158 Rises=F Damp=F
 DIIS: error= 5.27D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -116.569582925188     IErMin= 5 ErrMin= 5.27D-07
 ErrMax= 5.27D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-12 BMatP= 1.49D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.138D-02 0.504D-01 0.295D-01 0.218D+00 0.704D+00
 Coeff:     -0.138D-02 0.504D-01 0.295D-01 0.218D+00 0.704D+00
 Gap=     0.216 Goal=   None    Shift=    0.000
 RMSDP=1.01D-07 MaxDP=1.00D-06 DE=-1.58D-10 OVMax= 1.03D-06

 Cycle  11  Pass 1  IDiag  1:
 E= -116.569582925198     Delta-E=       -0.000000000010 Rises=F Damp=F
 DIIS: error= 1.89D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -116.569582925198     IErMin= 6 ErrMin= 1.89D-08
 ErrMax= 1.89D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-14 BMatP= 7.79D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.264D-03 0.618D-02 0.231D-02 0.382D-01 0.129D+00 0.825D+00
 Coeff:     -0.264D-03 0.618D-02 0.231D-02 0.382D-01 0.129D+00 0.825D+00
 Gap=     0.216 Goal=   None    Shift=    0.000
 RMSDP=2.61D-09 MaxDP=3.80D-08 DE=-1.00D-11 OVMax= 6.55D-08

 SCF Done:  E(RB97D) =  -116.569582925     A.U. after   11 cycles
            NFock= 11  Conv=0.26D-08     -V/T= 2.0092
 KE= 1.155082311045D+02 PE=-3.872641330771D+02 EE= 9.640689030225D+01
 Leave Link  502 at Thu Mar 17 13:19:05 2016, MaxMem=   524288000 cpu:         1.7
 (Enter /mnt/data/applications/G09/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient.
 Leave Link  701 at Thu Mar 17 13:19:05 2016, MaxMem=   524288000 cpu:         0.6
 (Enter /mnt/data/applications/G09/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar 17 13:19:05 2016, MaxMem=   524288000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2527 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2527 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2527 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Leave Link  703 at Thu Mar 17 13:19:05 2016, MaxMem=   524288000 cpu:         0.9
 (Enter /mnt/data/applications/G09/g09/l716.exe)
 Dipole        = 0.00000000D+00-6.62889570D-17-1.77635684D-15
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.001491122
      2        1           0.000000000   -0.000554377   -0.000689831
      3        1           0.000000000    0.000554377   -0.000689831
      4        6           0.000000000    0.000000000    0.000000000
      5        6           0.000000000    0.000000000   -0.001491122
      6        1          -0.000554377    0.000000000    0.000689831
      7        1           0.000554377    0.000000000    0.000689831
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001491122 RMS     0.000600781
 Leave Link  716 at Thu Mar 17 13:19:05 2016, MaxMem=   524288000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001209471 RMS     0.000498241
 Search for a local minimum.
 Step number   3 out of a maximum of   28
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .49824D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    1    2    3
 DE= -1.58D-04 DEPred=-1.22D-04 R= 1.30D+00
 TightC=F SS=  1.41D+00  RLast= 3.74D-02 DXNew= 7.1512D-01 1.1206D-01
 Trust test= 1.30D+00 RLast= 3.74D-02 DXMaxT set to 4.25D-01
 The second derivative matrix:
                          R1        R2        R3        R4        R5
           R1           0.37437
           R2           0.00227   0.37437
           R3           0.00675   0.00675   0.57545
           R4           0.00675   0.00675   0.03615   0.57545
           R5           0.00227   0.00227   0.00675   0.00675   0.37437
           R6           0.00227   0.00227   0.00675   0.00675   0.00227
           A1           0.00552   0.00552  -0.01442  -0.01442   0.00552
           A2          -0.00276  -0.00276   0.00721   0.00721  -0.00276
           A3          -0.00276  -0.00276   0.00721   0.00721  -0.00276
           A4          -0.00276  -0.00276   0.00721   0.00721  -0.00276
           A5          -0.00276  -0.00276   0.00721   0.00721  -0.00276
           A6           0.00552   0.00552  -0.01442  -0.01442   0.00552
           A7           0.00000   0.00000   0.00000   0.00000   0.00000
           A8           0.00000   0.00000   0.00000   0.00000   0.00000
           D1           0.00000   0.00000   0.00000   0.00000   0.00000
           D2           0.00000   0.00000   0.00000   0.00000   0.00000
           D3           0.00000   0.00000   0.00000   0.00000   0.00000
           D4           0.00000   0.00000   0.00000   0.00000   0.00000
                          R6        A1        A2        A3        A4
           R6           0.37437
           A1           0.00552   0.14064
           A2          -0.00276   0.00968   0.15516
           A3          -0.00276   0.00968  -0.00484   0.15516
           A4          -0.00276   0.00968  -0.00484  -0.00484   0.15516
           A5          -0.00276   0.00968  -0.00484  -0.00484  -0.00484
           A6           0.00552  -0.01936   0.00968   0.00968   0.00968
           A7           0.00000   0.00000   0.00000   0.00000   0.00000
           A8           0.00000   0.00000   0.00000   0.00000   0.00000
           D1           0.00000   0.00000   0.00000   0.00000   0.00000
           D2           0.00000   0.00000   0.00000   0.00000   0.00000
           D3           0.00000   0.00000   0.00000   0.00000   0.00000
           D4           0.00000   0.00000   0.00000   0.00000   0.00000
                          A5        A6        A7        A8        D1
           A5           0.15516
           A6           0.00968   0.14064
           A7           0.00000   0.00000   0.02681
           A8           0.00000   0.00000   0.00000   0.02681
           D1           0.00000   0.00000   0.00000   0.00000   0.00230
           D2           0.00000   0.00000   0.00000   0.00000   0.00000
           D3           0.00000   0.00000   0.00000   0.00000   0.00000
           D4           0.00000   0.00000   0.00000   0.00000   0.00000
                          D2        D3        D4
           D2           0.00230
           D3           0.00000   0.00230
           D4           0.00000   0.00000   0.00230
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.02681   0.02681
     Eigenvalues ---    0.09802   0.16000   0.16000   0.16000   0.37210
     Eigenvalues ---    0.37210   0.37210   0.38131   0.53930   0.61538
 RFO step:  Lambda=-1.27111336D-05 EMin= 2.30000000D-03
 Quartic linear search produced a step of  0.43154.
 Iteration  1 RMS(Cart)=  0.00553615 RMS(Int)=  0.00001816
 Iteration  2 RMS(Cart)=  0.00001817 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ITry= 1 IFail=0 DXMaxC= 9.86D-03 DCOld= 1.00D+10 DXMaxT= 4.25D-01 DXLimC= 3.00D+00 Rises=F
 ClnCor:  largest displacement from symmetrization is 3.65D-13 for atom     2.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.06825  -0.00012   0.00173  -0.00147   0.00026   2.06851
    R2        2.06825  -0.00012   0.00173  -0.00147   0.00026   2.06851
    R3        2.48449  -0.00011   0.00127  -0.00233  -0.00106   2.48344
    R4        2.48449  -0.00011   0.00127  -0.00233  -0.00106   2.48344
    R5        2.06825  -0.00012   0.00173  -0.00147   0.00026   2.06851
    R6        2.06825  -0.00012   0.00173  -0.00147   0.00026   2.06851
    A1        2.05369  -0.00121  -0.00903  -0.00317  -0.01220   2.04148
    A2        2.11475   0.00060   0.00452   0.00159   0.00610   2.12085
    A3        2.11475   0.00060   0.00452   0.00159   0.00610   2.12085
    A4        2.11475   0.00060   0.00452   0.00159   0.00610   2.12085
    A5        2.11475   0.00060   0.00452   0.00159   0.00610   2.12085
    A6        2.05369  -0.00121  -0.00903  -0.00317  -0.01220   2.04148
    A7        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    A8        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D1       -1.57080   0.00000   0.00000   0.00000   0.00000  -1.57080
    D2        1.57080   0.00000   0.00000   0.00000   0.00000   1.57080
    D3        1.57080   0.00000   0.00000   0.00000   0.00000   1.57080
    D4       -1.57080   0.00000   0.00000   0.00000   0.00000  -1.57080
         Item               Value     Threshold  Converged?
 Maximum Force            0.001209     0.000450     NO 
 RMS     Force            0.000498     0.000300     NO 
 Maximum Displacement     0.009858     0.001800     NO 
 RMS     Displacement     0.005537     0.001200     NO 
 Predicted change in Energy=-2.223038D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar 17 13:19:05 2016, MaxMem=   524288000 cpu:         0.0
 (Enter /mnt/data/applications/G09/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000   -1.314179
      2          1           0        0.000000    0.933149   -1.886367
      3          1           0        0.000000   -0.933149   -1.886367
      4          6           0        0.000000    0.000000    0.000000
      5          6           0        0.000000    0.000000    1.314179
      6          1           0        0.933149    0.000000    1.886367
      7          1           0       -0.933149    0.000000    1.886367
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  H    1.094607   0.000000
     3  H    1.094607   1.866297   0.000000
     4  C    1.314179   2.104554   2.104554   0.000000
     5  C    2.628357   3.333805   3.333805   1.314179   0.000000
     6  H    3.333805   3.996880   3.996880   2.104554   1.094607
     7  H    3.333805   3.996880   3.996880   2.104554   1.094607
                    6          7
     6  H    0.000000
     7  H    1.866297   0.000000
 Stoichiometry    C3H4
 Framework group  D2D[O(C),C2(C.C),2SGD(H2)]
 Deg. of freedom     3
 Full point group                 D2D     NOp   8
 RotChk:  IX=0 Diff= 3.95D-16
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C2V     NOp   4
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000    1.314179
      2          1           0        0.000000    0.933149    1.886367
      3          1           0        0.000000   -0.933149    1.886367
      4          6           0        0.000000    0.000000    0.000000
      5          6           0        0.000000    0.000000   -1.314179
      6          1           0       -0.933149    0.000000   -1.886367
      7          1           0        0.933149    0.000000   -1.886367
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    143.9694888      8.7816212      8.7816212
 Leave Link  202 at Thu Mar 17 13:19:05 2016, MaxMem=   524288000 cpu:         0.0
 (Enter /mnt/data/applications/G09/g09/l301.exe)
 Standard basis: 6-31G(d) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are    28 symmetry adapted cartesian basis functions of A1  symmetry.
 There are     3 symmetry adapted cartesian basis functions of A2  symmetry.
 There are    11 symmetry adapted cartesian basis functions of B1  symmetry.
 There are    11 symmetry adapted cartesian basis functions of B2  symmetry.
 There are    28 symmetry adapted basis functions of A1  symmetry.
 There are     3 symmetry adapted basis functions of A2  symmetry.
 There are    11 symmetry adapted basis functions of B1  symmetry.
 There are    11 symmetry adapted basis functions of B2  symmetry.
    53 basis functions,   100 primitive gaussians,    53 cartesian basis functions
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        58.7835213060 Hartrees.
 IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX=  0.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121
 NAtoms=    7 NActive=    7 NUniq=    3 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 R6Disp:  Grimme-D2 Dispersion energy=       -0.0023397734 Hartrees.
 Nuclear repulsion after empirical dispersion term =       58.7811815326 Hartrees.
 Leave Link  301 at Thu Mar 17 13:19:06 2016, MaxMem=   524288000 cpu:         0.2
 (Enter /mnt/data/applications/G09/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=    53 RedAO= T EigKep=  3.08D-03  NBF=    28     3    11    11
 NBsUse=    53 1.00D-06 EigRej= -1.00D+00 NBFU=    28     3    11    11
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           0 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=    53    53    53    53    53 MxSgAt=     7 MxSgA2=     7.
 Leave Link  302 at Thu Mar 17 13:19:06 2016, MaxMem=   524288000 cpu:         0.6
 (Enter /mnt/data/applications/G09/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar 17 13:19:06 2016, MaxMem=   524288000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l401.exe)
 Initial guess from the checkpoint file:  "allene.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess orbital symmetries:
       Occupied  (A1) (B2) (A1) (A1) (B2) (A1) (B2) (E) (E) (E)
                 (E)
       Virtual   (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2)
                 (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2)
                 (A1) (B1) (A2) (B1) (E) (E) (E) (E) (E) (E) (E)
                 (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E)
 The electronic state of the initial guess is 1-A1.
 Leave Link  401 at Thu Mar 17 13:19:06 2016, MaxMem=   524288000 cpu:         0.4
 (Enter /mnt/data/applications/G09/g09/l502.exe)
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 Keep J ints in memory in symmetry-blocked form, NReq=1930366.
 IVT=       28011 IEndB=       28011 NGot=   524288000 MDV=   523969424
 LenX=   523969424 LenY=   523966174
 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.
 FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=   1431 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.

 Cycle   1  Pass 1  IDiag  1:
 E= -116.569598875984    
 DIIS: error= 3.63D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -116.569598875984     IErMin= 1 ErrMin= 3.63D-04
 ErrMax= 3.63D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-06 BMatP= 4.31D-06
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.63D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.732 Goal=   None    Shift=    0.000
 RMSDP=1.42D-04 MaxDP=1.46D-03              OVMax= 9.13D-04

 Cycle   2  Pass 1  IDiag  1:
 E= -116.569604924705     Delta-E=       -0.000006048722 Rises=F Damp=F
 DIIS: error= 5.01D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -116.569604924705     IErMin= 2 ErrMin= 5.01D-05
 ErrMax= 5.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 4.31D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.815D-01 0.918D+00
 Coeff:      0.815D-01 0.918D+00
 Gap=     0.216 Goal=   None    Shift=    0.000
 RMSDP=2.64D-05 MaxDP=2.66D-04 DE=-6.05D-06 OVMax= 1.83D-04

 Cycle   3  Pass 1  IDiag  1:
 E= -116.569604983330     Delta-E=       -0.000000058625 Rises=F Damp=F
 DIIS: error= 3.43D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -116.569604983330     IErMin= 3 ErrMin= 3.43D-05
 ErrMax= 3.43D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-08 BMatP= 1.14D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.247D-01 0.431D+00 0.544D+00
 Coeff:      0.247D-01 0.431D+00 0.544D+00
 Gap=     0.216 Goal=   None    Shift=    0.000
 RMSDP=6.50D-06 MaxDP=1.06D-04 DE=-5.86D-08 OVMax= 1.91D-04

 Cycle   4  Pass 1  IDiag  1:
 E= -116.569605002316     Delta-E=       -0.000000018986 Rises=F Damp=F
 DIIS: error= 3.06D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -116.569605002316     IErMin= 4 ErrMin= 3.06D-05
 ErrMax= 3.06D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-08 BMatP= 6.27D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.662D-03 0.137D+00 0.432D+00 0.432D+00
 Coeff:     -0.662D-03 0.137D+00 0.432D+00 0.432D+00
 Gap=     0.216 Goal=   None    Shift=    0.000
 RMSDP=4.41D-06 MaxDP=4.69D-05 DE=-1.90D-08 OVMax= 8.78D-05

 Cycle   5  Pass 1  IDiag  1:
 E= -116.569605044148     Delta-E=       -0.000000041832 Rises=F Damp=F
 DIIS: error= 2.26D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -116.569605044148     IErMin= 5 ErrMin= 2.26D-06
 ErrMax= 2.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-10 BMatP= 3.90D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.747D-03 0.561D-01 0.186D+00 0.202D+00 0.557D+00
 Coeff:     -0.747D-03 0.561D-01 0.186D+00 0.202D+00 0.557D+00
 Gap=     0.216 Goal=   None    Shift=    0.000
 RMSDP=4.32D-07 MaxDP=4.22D-06 DE=-4.18D-08 OVMax= 5.26D-06

 Cycle   6  Pass 1  IDiag  1:
 E= -116.569605044406     Delta-E=       -0.000000000258 Rises=F Damp=F
 DIIS: error= 4.94D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -116.569605044406     IErMin= 6 ErrMin= 4.94D-07
 ErrMax= 4.94D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.48D-12 BMatP= 2.35D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.180D-03 0.401D-02 0.141D-01 0.213D-01 0.193D+00 0.767D+00
 Coeff:     -0.180D-03 0.401D-02 0.141D-01 0.213D-01 0.193D+00 0.767D+00
 Gap=     0.216 Goal=   None    Shift=    0.000
 RMSDP=8.51D-08 MaxDP=7.17D-07 DE=-2.58D-10 OVMax= 9.60D-07

 Cycle   7  Pass 1  IDiag  1:
 E= -116.569605044418     Delta-E=       -0.000000000011 Rises=F Damp=F
 DIIS: error= 2.93D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -116.569605044418     IErMin= 7 ErrMin= 2.93D-08
 ErrMax= 2.93D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-14 BMatP= 9.48D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.399D-05-0.132D-03-0.439D-03 0.556D-03 0.395D-02 0.406D-01
 Coeff-Com:  0.955D+00
 Coeff:     -0.399D-05-0.132D-03-0.439D-03 0.556D-03 0.395D-02 0.406D-01
 Coeff:      0.955D+00
 Gap=     0.216 Goal=   None    Shift=    0.000
 RMSDP=6.35D-09 MaxDP=5.76D-08 DE=-1.15D-11 OVMax= 9.90D-08

 SCF Done:  E(RB97D) =  -116.569605044     A.U. after    7 cycles
            NFock=  7  Conv=0.64D-08     -V/T= 2.0092
 KE= 1.155093057478D+02 PE=-3.872663737851D+02 EE= 9.640628146031D+01
 Leave Link  502 at Thu Mar 17 13:19:06 2016, MaxMem=   524288000 cpu:         1.5
 (Enter /mnt/data/applications/G09/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient.
 Leave Link  701 at Thu Mar 17 13:19:06 2016, MaxMem=   524288000 cpu:         0.6
 (Enter /mnt/data/applications/G09/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar 17 13:19:07 2016, MaxMem=   524288000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2527 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2527 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2527 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Leave Link  703 at Thu Mar 17 13:19:07 2016, MaxMem=   524288000 cpu:         0.9
 (Enter /mnt/data/applications/G09/g09/l716.exe)
 Dipole        = 0.00000000D+00-6.44267556D-17-8.88178420D-16
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000   -0.000222695
      2        1           0.000000000   -0.000078486    0.000043996
      3        1           0.000000000    0.000078486    0.000043996
      4        6           0.000000000    0.000000000    0.000000000
      5        6           0.000000000    0.000000000    0.000222695
      6        1          -0.000078486    0.000000000   -0.000043996
      7        1           0.000078486    0.000000000   -0.000043996
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000222695 RMS     0.000079153
 Leave Link  716 at Thu Mar 17 13:19:07 2016, MaxMem=   524288000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000134703 RMS     0.000061777
 Search for a local minimum.
 Step number   4 out of a maximum of   28
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .61777D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    1    2    3    4
 DE= -2.21D-05 DEPred=-2.22D-05 R= 9.95D-01
 TightC=F SS=  1.41D+00  RLast= 2.12D-02 DXNew= 7.1512D-01 6.3596D-02
 Trust test= 9.95D-01 RLast= 2.12D-02 DXMaxT set to 4.25D-01
 The second derivative matrix:
                          R1        R2        R3        R4        R5
           R1           0.37475
           R2           0.00265   0.37475
           R3           0.00703   0.00703   0.57324
           R4           0.00703   0.00703   0.03395   0.57324
           R5           0.00265   0.00265   0.00703   0.00703   0.37475
           R6           0.00265   0.00265   0.00703   0.00703   0.00265
           A1           0.00305   0.00305  -0.01061  -0.01061   0.00305
           A2          -0.00153  -0.00153   0.00531   0.00531  -0.00153
           A3          -0.00153  -0.00153   0.00531   0.00531  -0.00153
           A4          -0.00153  -0.00153   0.00531   0.00531  -0.00153
           A5          -0.00153  -0.00153   0.00531   0.00531  -0.00153
           A6           0.00305   0.00305  -0.01061  -0.01061   0.00305
           A7           0.00000   0.00000   0.00000   0.00000   0.00000
           A8           0.00000   0.00000   0.00000   0.00000   0.00000
           D1           0.00000   0.00000   0.00000   0.00000   0.00000
           D2           0.00000   0.00000   0.00000   0.00000   0.00000
           D3           0.00000   0.00000   0.00000   0.00000   0.00000
           D4           0.00000   0.00000   0.00000   0.00000   0.00000
                          R6        A1        A2        A3        A4
           R6           0.37475
           A1           0.00305   0.14027
           A2          -0.00153   0.00987   0.15507
           A3          -0.00153   0.00987  -0.00493   0.15507
           A4          -0.00153   0.00987  -0.00493  -0.00493   0.15507
           A5          -0.00153   0.00987  -0.00493  -0.00493  -0.00493
           A6           0.00305  -0.01973   0.00987   0.00987   0.00987
           A7           0.00000   0.00000   0.00000   0.00000   0.00000
           A8           0.00000   0.00000   0.00000   0.00000   0.00000
           D1           0.00000   0.00000   0.00000   0.00000   0.00000
           D2           0.00000   0.00000   0.00000   0.00000   0.00000
           D3           0.00000   0.00000   0.00000   0.00000   0.00000
           D4           0.00000   0.00000   0.00000   0.00000   0.00000
                          A5        A6        A7        A8        D1
           A5           0.15507
           A6           0.00987   0.14027
           A7           0.00000   0.00000   0.02681
           A8           0.00000   0.00000   0.00000   0.02681
           D1           0.00000   0.00000   0.00000   0.00000   0.00230
           D2           0.00000   0.00000   0.00000   0.00000   0.00000
           D3           0.00000   0.00000   0.00000   0.00000   0.00000
           D4           0.00000   0.00000   0.00000   0.00000   0.00000
                          D2        D3        D4
           D2           0.00230
           D3           0.00000   0.00230
           D4           0.00000   0.00000   0.00230
 ITU=  1  1  1  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.02681   0.02681
     Eigenvalues ---    0.09899   0.16000   0.16000   0.16000   0.37210
     Eigenvalues ---    0.37210   0.37210   0.38152   0.53930   0.61016
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     4    3
 RFO step:  Lambda=-1.00685330D-07.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  2.21D-05 SmlDif=  1.00D-05
 RMS Error=  0.9148651618D-04 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.99551    0.00449
 Iteration  1 RMS(Cart)=  0.00012529 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ITry= 1 IFail=0 DXMaxC= 2.35D-04 DCOld= 1.00D+10 DXMaxT= 4.25D-01 DXLimC= 3.00D+00 Rises=F
 ClnCor:  largest displacement from symmetrization is 4.65D-13 for atom     6.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.06851  -0.00009   0.00000  -0.00024  -0.00024   2.06826
    R2        2.06851  -0.00009   0.00000  -0.00024  -0.00024   2.06826
    R3        2.48344   0.00013   0.00000   0.00023   0.00023   2.48367
    R4        2.48344   0.00013   0.00000   0.00023   0.00023   2.48367
    R5        2.06851  -0.00009   0.00000  -0.00024  -0.00024   2.06826
    R6        2.06851  -0.00009   0.00000  -0.00024  -0.00024   2.06826
    A1        2.04148   0.00000   0.00005  -0.00002   0.00003   2.04151
    A2        2.12085   0.00000  -0.00003   0.00001  -0.00002   2.12084
    A3        2.12085   0.00000  -0.00003   0.00001  -0.00002   2.12084
    A4        2.12085   0.00000  -0.00003   0.00001  -0.00002   2.12084
    A5        2.12085   0.00000  -0.00003   0.00001  -0.00002   2.12084
    A6        2.04148   0.00000   0.00005  -0.00002   0.00003   2.04151
    A7        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    A8        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D1       -1.57080   0.00000   0.00000   0.00000   0.00000  -1.57080
    D2        1.57080   0.00000   0.00000   0.00000   0.00000   1.57080
    D3        1.57080   0.00000   0.00000   0.00000   0.00000   1.57080
    D4       -1.57080   0.00000   0.00000   0.00000   0.00000  -1.57080
         Item               Value     Threshold  Converged?
 Maximum Force            0.000135     0.000450     YES
 RMS     Force            0.000062     0.000300     YES
 Maximum Displacement     0.000235     0.001800     YES
 RMS     Displacement     0.000125     0.001200     YES
 Predicted change in Energy=-7.532807D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.0946         -DE/DX =   -0.0001              !
 ! R2    R(1,3)                  1.0946         -DE/DX =   -0.0001              !
 ! R3    R(1,4)                  1.3142         -DE/DX =    0.0001              !
 ! R4    R(4,5)                  1.3142         -DE/DX =    0.0001              !
 ! R5    R(5,6)                  1.0946         -DE/DX =   -0.0001              !
 ! R6    R(5,7)                  1.0946         -DE/DX =   -0.0001              !
 ! A1    A(2,1,3)              116.9684         -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              121.5158         -DE/DX =    0.0                 !
 ! A3    A(3,1,4)              121.5158         -DE/DX =    0.0                 !
 ! A4    A(4,5,6)              121.5158         -DE/DX =    0.0                 !
 ! A5    A(4,5,7)              121.5158         -DE/DX =    0.0                 !
 ! A6    A(6,5,7)              116.9684         -DE/DX =    0.0                 !
 ! A7    L(1,4,5,2,-1)         180.0            -DE/DX =    0.0                 !
 ! A8    L(1,4,5,2,-2)         180.0            -DE/DX =    0.0                 !
 ! D1    D(2,1,5,6)            -90.0            -DE/DX =    0.0                 !
 ! D2    D(2,1,5,7)             90.0            -DE/DX =    0.0                 !
 ! D3    D(3,1,5,6)             90.0            -DE/DX =    0.0                 !
 ! D4    D(3,1,5,7)            -90.0            -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom    1       0.011 Angstoms.
 Leave Link  103 at Thu Mar 17 13:19:07 2016, MaxMem=   524288000 cpu:         0.0
 (Enter /mnt/data/applications/G09/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000   -1.314179
      2          1           0        0.000000    0.933149   -1.886367
      3          1           0        0.000000   -0.933149   -1.886367
      4          6           0        0.000000    0.000000    0.000000
      5          6           0        0.000000    0.000000    1.314179
      6          1           0        0.933149    0.000000    1.886367
      7          1           0       -0.933149    0.000000    1.886367
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  H    1.094607   0.000000
     3  H    1.094607   1.866297   0.000000
     4  C    1.314179   2.104554   2.104554   0.000000
     5  C    2.628357   3.333805   3.333805   1.314179   0.000000
     6  H    3.333805   3.996880   3.996880   2.104554   1.094607
     7  H    3.333805   3.996880   3.996880   2.104554   1.094607
                    6          7
     6  H    0.000000
     7  H    1.866297   0.000000
 Stoichiometry    C3H4
 Framework group  D2D[O(C),C2(C.C),2SGD(H2)]
 Deg. of freedom     3
 Full point group                 D2D     NOp   8
 RotChk:  IX=0 Diff= 0.00D+00
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C2V     NOp   4
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000    1.314179
      2          1           0        0.000000    0.933149    1.886367
      3          1           0        0.000000   -0.933149    1.886367
      4          6           0        0.000000    0.000000    0.000000
      5          6           0        0.000000    0.000000   -1.314179
      6          1           0       -0.933149    0.000000   -1.886367
      7          1           0        0.933149    0.000000   -1.886367
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    143.9694888      8.7816212      8.7816212
 Leave Link  202 at Thu Mar 17 13:19:07 2016, MaxMem=   524288000 cpu:         0.0
 (Enter /mnt/data/applications/G09/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A1) (B2) (A1) (A1) (B2) (A1) (B2) (E) (E) (E)
                 (E)
       Virtual   (E) (E) (A1) (B2) (E) (E) (A1) (B2) (A1) (E) (E)
                 (A1) (E) (E) (B2) (E) (E) (E) (E) (B2) (A1) (B2)
                 (B2) (A1) (B1) (E) (E) (B2) (A2) (B1) (A1) (A1)
                 (E) (E) (B2) (B2) (E) (E) (A1) (A1) (B2) (A1)
 The electronic state is 1-A1.
 Alpha  occ. eigenvalues --   -9.93048  -9.91837  -9.91834  -0.71096  -0.63179
 Alpha  occ. eigenvalues --   -0.46551  -0.39640  -0.38963  -0.38963  -0.22570
 Alpha  occ. eigenvalues --   -0.22570
 Alpha virt. eigenvalues --   -0.00940  -0.00940   0.10256   0.11712   0.18891
 Alpha virt. eigenvalues --    0.18891   0.26918   0.30943   0.40131   0.50936
 Alpha virt. eigenvalues --    0.50936   0.60924   0.61925   0.61925   0.63555
 Alpha virt. eigenvalues --    0.80950   0.80950   0.82016   0.82016   0.86454
 Alpha virt. eigenvalues --    0.88542   0.98088   1.14012   1.14048   1.42859
 Alpha virt. eigenvalues --    1.53867   1.53867   1.57291   1.59988   1.85390
 Alpha virt. eigenvalues --    2.00071   2.01735   2.02262   2.02262   2.17951
 Alpha virt. eigenvalues --    2.37037   2.72649   2.72649   3.11938   4.00317
 Alpha virt. eigenvalues --    4.12174   4.48457
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.461094   0.339004   0.339004   0.596686  -0.212055   0.001952
     2  H    0.339004   0.537012  -0.040321  -0.008885   0.001952  -0.000036
     3  H    0.339004  -0.040321   0.537012  -0.008885   0.001952  -0.000036
     4  C    0.596686  -0.008885  -0.008885   4.472127   0.596686  -0.008885
     5  C   -0.212055   0.001952   0.001952   0.596686   5.461094   0.339004
     6  H    0.001952  -0.000036  -0.000036  -0.008885   0.339004   0.537012
     7  H    0.001952  -0.000036  -0.000036  -0.008885   0.339004  -0.040321
               7
     1  C    0.001952
     2  H   -0.000036
     3  H   -0.000036
     4  C   -0.008885
     5  C    0.339004
     6  H   -0.040321
     7  H    0.537012
 Mulliken charges:
               1
     1  C   -0.527637
     2  H    0.171309
     3  H    0.171309
     4  C    0.370040
     5  C   -0.527637
     6  H    0.171309
     7  H    0.171309
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C   -0.185020
     4  C    0.370040
     5  C   -0.185020
 Electronic spatial extent (au):  <R**2>=            176.6647
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              0.0000    Z=              0.0000  Tot=              0.0000
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -18.7830   YY=            -18.7830   ZZ=            -15.4124
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -1.1235   YY=             -1.1235   ZZ=              2.2471
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              0.0000  ZZZ=              0.0000  XYY=              0.0000
  XXY=              0.0000  XXZ=             -3.3108  XZZ=              0.0000  YZZ=              0.0000
  YYZ=              3.3108  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=            -25.9146 YYYY=            -25.9146 ZZZZ=           -176.1387 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -9.2944 XXZZ=            -33.6705 YYZZ=            -33.6705
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 5.878118153257D+01 E-N=-3.872663748107D+02  KE= 1.155093057478D+02
 Symmetry A1   KE= 1.071777942958D+02
 Symmetry A2   KE= 3.222299428946D-33
 Symmetry B1   KE= 4.165755726007D+00
 Symmetry B2   KE= 4.165755726007D+00
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Mar 17 13:19:07 2016, MaxMem=   524288000 cpu:         0.5
 (Enter /mnt/data/applications/G09/g09/l9999.exe)
 1\1\GINC-KIMIK2014\FOpt\RB97D\6-31G(d)\C3H4\IFUNES\17-Mar-2016\0\\#p B
 97D/6-31G* opt freq\\opt freq\\0,1\C,0.,0.,-1.3141785863\H,0.,0.933148
 5798,-1.8863667566\H,0.,-0.9331485798,-1.8863667566\C,0.,0.,0.\C,0.,0.
 ,1.3141785863\H,0.9331485798,0.,1.8863667566\H,-0.9331485798,0.,1.8863
 667566\\Version=EM64L-G09RevD.01\State=1-A1\HF=-116.569605\RMSD=6.351e
 -09\RMSF=7.915e-05\Dipole=0.,0.,0.\Quadrupole=-0.8353313,-0.8353313,1.
 6706626,0.,0.,0.\PG=D02D [O(C1),C2(C1.C1),2SGD(H2)]\\@


 ALL MEN WHO EXPLORE
 DEPLORE
 THAT FRUSTRATING HURDLE
 THE GIRDLE.

         -- COLIN FLETCHER
 Leave Link 9999 at Thu Mar 17 13:19:07 2016, MaxMem=   524288000 cpu:         0.1
 Job cpu time:       0 days  0 hours  0 minutes 23.5 seconds.
 File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      2 Scr=      1
 Normal termination of Gaussian 09 at Thu Mar 17 13:19:07 2016.
 (Enter /mnt/data/applications/G09/g09/l1.exe)
 Link1:  Proceeding to internal job step number  2.
 -------------------------------------------------------------------
 #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB97D/6-31G(d) Freq
 -------------------------------------------------------------------
 1/10=4,29=7,30=1,38=1,40=1/1,3;
 2/12=2,40=1/2;
 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-42,116=1,140=1/1,2,3;
 4/5=101/1;
 5/5=2,98=1/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=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;
 Leave Link    1 at Thu Mar 17 13:19:07 2016, MaxMem=   524288000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l101.exe)
 Structure from the checkpoint file:  "allene.chk"
 --------
 opt freq
 --------
 Charge =  0 Multiplicity = 1
 Redundant internal coordinates found in file.
 C,0,0.,0.,-1.3141785863
 H,0,0.,0.9331485798,-1.8863667566
 H,0,0.,-0.9331485798,-1.8863667566
 C,0,0.,0.,0.
 C,0,0.,0.,1.3141785863
 H,0,0.9331485798,0.,1.8863667566
 H,0,-0.9331485798,0.,1.8863667566
 Recover connectivity data from disk.
 NAtoms=      7 NQM=        7 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7
 IAtWgt=          12           1           1          12          12           1           1
 AtmWgt=  12.0000000   1.0078250   1.0078250  12.0000000  12.0000000   1.0078250   1.0078250
 NucSpn=           0           1           1           0           0           1           1
 AtZEff=  -3.6000000  -1.0000000  -1.0000000  -3.6000000  -3.6000000  -1.0000000  -1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   2.7928460   0.0000000   0.0000000   2.7928460   2.7928460
 AtZNuc=   6.0000000   1.0000000   1.0000000   6.0000000   6.0000000   1.0000000   1.0000000
 Leave Link  101 at Thu Mar 17 13:19:07 2016, MaxMem=   524288000 cpu:         0.8
 (Enter /mnt/data/applications/G09/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.0946         calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  1.0946         calculate D2E/DX2 analytically  !
 ! R3    R(1,4)                  1.3142         calculate D2E/DX2 analytically  !
 ! R4    R(4,5)                  1.3142         calculate D2E/DX2 analytically  !
 ! R5    R(5,6)                  1.0946         calculate D2E/DX2 analytically  !
 ! R6    R(5,7)                  1.0946         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,3)              116.9684         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,4)              121.5158         calculate D2E/DX2 analytically  !
 ! A3    A(3,1,4)              121.5158         calculate D2E/DX2 analytically  !
 ! A4    A(4,5,6)              121.5158         calculate D2E/DX2 analytically  !
 ! A5    A(4,5,7)              121.5158         calculate D2E/DX2 analytically  !
 ! A6    A(6,5,7)              116.9684         calculate D2E/DX2 analytically  !
 ! A7    L(1,4,5,2,-1)         180.0            calculate D2E/DX2 analytically  !
 ! A8    L(1,4,5,2,-2)         180.0            calculate D2E/DX2 analytically  !
 ! D1    D(2,1,5,6)            -90.0            calculate D2E/DX2 analytically  !
 ! D2    D(2,1,5,7)             90.0            calculate D2E/DX2 analytically  !
 ! D3    D(3,1,5,6)             90.0            calculate D2E/DX2 analytically  !
 ! D4    D(3,1,5,7)            -90.0            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

 Leave Link  103 at Thu Mar 17 13:19:07 2016, MaxMem=   524288000 cpu:         0.0
 (Enter /mnt/data/applications/G09/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000   -1.314179
      2          1           0        0.000000    0.933149   -1.886367
      3          1           0        0.000000   -0.933149   -1.886367
      4          6           0        0.000000    0.000000    0.000000
      5          6           0        0.000000    0.000000    1.314179
      6          1           0        0.933149    0.000000    1.886367
      7          1           0       -0.933149    0.000000    1.886367
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  H    1.094607   0.000000
     3  H    1.094607   1.866297   0.000000
     4  C    1.314179   2.104554   2.104554   0.000000
     5  C    2.628357   3.333805   3.333805   1.314179   0.000000
     6  H    3.333805   3.996880   3.996880   2.104554   1.094607
     7  H    3.333805   3.996880   3.996880   2.104554   1.094607
                    6          7
     6  H    0.000000
     7  H    1.866297   0.000000
 Stoichiometry    C3H4
 Framework group  D2D[O(C),C2(C.C),2SGD(H2)]
 Deg. of freedom     3
 Full point group                 D2D     NOp   8
 RotChk:  IX=0 Diff= 3.95D-16
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C2V     NOp   4
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000    1.314179
      2          1           0        0.000000    0.933149    1.886367
      3          1           0        0.000000   -0.933149    1.886367
      4          6           0        0.000000    0.000000    0.000000
      5          6           0        0.000000    0.000000   -1.314179
      6          1           0       -0.933149    0.000000   -1.886367
      7          1           0        0.933149    0.000000   -1.886367
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    143.9694888      8.7816212      8.7816212
 Leave Link  202 at Thu Mar 17 13:19:07 2016, MaxMem=   524288000 cpu:         0.0
 (Enter /mnt/data/applications/G09/g09/l301.exe)
 Standard basis: 6-31G(d) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are    28 symmetry adapted cartesian basis functions of A1  symmetry.
 There are     3 symmetry adapted cartesian basis functions of A2  symmetry.
 There are    11 symmetry adapted cartesian basis functions of B1  symmetry.
 There are    11 symmetry adapted cartesian basis functions of B2  symmetry.
 There are    28 symmetry adapted basis functions of A1  symmetry.
 There are     3 symmetry adapted basis functions of A2  symmetry.
 There are    11 symmetry adapted basis functions of B1  symmetry.
 There are    11 symmetry adapted basis functions of B2  symmetry.
    53 basis functions,   100 primitive gaussians,    53 cartesian basis functions
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        58.7835213060 Hartrees.
 IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX=  0.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121
 NAtoms=    7 NActive=    7 NUniq=    3 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 R6Disp:  Grimme-D2 Dispersion energy=       -0.0023397734 Hartrees.
 Nuclear repulsion after empirical dispersion term =       58.7811815326 Hartrees.
 Leave Link  301 at Thu Mar 17 13:19:08 2016, MaxMem=   524288000 cpu:         0.2
 (Enter /mnt/data/applications/G09/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=    53 RedAO= T EigKep=  3.08D-03  NBF=    28     3    11    11
 NBsUse=    53 1.00D-06 EigRej= -1.00D+00 NBFU=    28     3    11    11
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           0 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=    53    53    53    53    53 MxSgAt=     7 MxSgA2=     7.
 Leave Link  302 at Thu Mar 17 13:19:08 2016, MaxMem=   524288000 cpu:         0.6
 (Enter /mnt/data/applications/G09/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar 17 13:19:08 2016, MaxMem=   524288000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l401.exe)
 Initial guess from the checkpoint file:  "allene.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess orbital symmetries:
       Occupied  (A1) (B2) (A1) (A1) (B2) (A1) (B2) (E) (E) (E)
                 (E)
       Virtual   (E) (E) (A1) (B2) (E) (E) (A1) (B2) (A1) (E) (E)
                 (A1) (E) (E) (B2) (E) (E) (E) (E) (B2) (A1) (B2)
                 (B2) (A1) (B1) (E) (E) (B2) (A2) (B1) (A1) (A1)
                 (E) (E) (B2) (B2) (E) (E) (A1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Leave Link  401 at Thu Mar 17 13:19:08 2016, MaxMem=   524288000 cpu:         0.4
 (Enter /mnt/data/applications/G09/g09/l502.exe)
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 Keep J ints in memory in symmetry-blocked form, NReq=1930366.
 IVT=       28011 IEndB=       28011 NGot=   524288000 MDV=   523969424
 LenX=   523969424 LenY=   523966174
 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.
 FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=   1431 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.

 Cycle   1  Pass 1  IDiag  1:
 E= -116.569605044418    
 DIIS: error= 1.99D-09 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -116.569605044418     IErMin= 1 ErrMin= 1.99D-09
 ErrMax= 1.99D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-16 BMatP= 2.53D-16
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.216 Goal=   None    Shift=    0.000
 RMSDP=7.89D-10 MaxDP=1.31D-08              OVMax= 2.40D-08

 SCF Done:  E(RB97D) =  -116.569605044     A.U. after    1 cycles
            NFock=  1  Conv=0.79D-09     -V/T= 2.0092
 KE= 1.155093057227D+02 PE=-3.872663747855D+02 EE= 9.640628248587D+01
 Leave Link  502 at Thu Mar 17 13:19:08 2016, MaxMem=   524288000 cpu:         0.8
 (Enter /mnt/data/applications/G09/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1    53
 NBasis=    53 NAE=    11 NBE=    11 NFC=     0 NFV=     0
 NROrb=     53 NOA=    11 NOB=    11 NVA=    42 NVB=    42

 **** Warning!!: The largest alpha MO coefficient is  0.13375746D+02

 Leave Link  801 at Thu Mar 17 13:19:08 2016, MaxMem=   524288000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l1101.exe)
 Using compressed storage, NAtomX=     7.
 Will process      8 centers per pass.
 R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient.
 Leave Link 1101 at Thu Mar 17 13:19:08 2016, MaxMem=   524288000 cpu:         0.5
 (Enter /mnt/data/applications/G09/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Mar 17 13:19:08 2016, MaxMem=   524288000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=     7.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=     524287840.
 G2DrvN: will do     8 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3507 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3507 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3507 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 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.
 Leave Link 1110 at Thu Mar 17 13:19:09 2016, MaxMem=   524288000 cpu:         1.8
 (Enter /mnt/data/applications/G09/g09/l1002.exe)
 Minotr:  Closed shell wavefunction.
          IDoAtm=1111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Using symmetry in CPHF.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=     524287873 using IRadAn=       2.
 Generate precomputed XC quadrature information.
 Keep J ints in memory in symmetry-blocked form, NReq=1903261.
 FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=   1431 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
          Solving linear equations simultaneously, MaxMat=       0.
          There are    12 degrees of freedom in the 1st order CPHF.  IDoFFX=4 NUNeed=    12.
     12 vectors produced by pass  0 Test12= 3.85D-15 8.33D-09 XBig12= 1.24D+02 7.57D+00.
 AX will form    12 AO Fock derivatives at one time.
     12 vectors produced by pass  1 Test12= 3.85D-15 8.33D-09 XBig12= 2.87D+01 2.27D+00.
     12 vectors produced by pass  2 Test12= 3.85D-15 8.33D-09 XBig12= 6.96D-01 2.81D-01.
     12 vectors produced by pass  3 Test12= 3.85D-15 8.33D-09 XBig12= 5.65D-03 2.20D-02.
     12 vectors produced by pass  4 Test12= 3.85D-15 8.33D-09 XBig12= 3.05D-06 4.08D-04.
      6 vectors produced by pass  5 Test12= 3.85D-15 8.33D-09 XBig12= 2.05D-09 1.44D-05.
      2 vectors produced by pass  6 Test12= 3.85D-15 8.33D-09 XBig12= 5.14D-13 1.55D-07.
 InvSVY:  IOpt=1 It=  1 EMax= 4.71D-16
 Solved reduced A of dimension    68 with    12 vectors.
 FullF1:  Do perturbations    1 to    12.
 Isotropic polarizability for W=    0.000000       31.12 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.
 Leave Link 1002 at Thu Mar 17 13:19:10 2016, MaxMem=   524288000 cpu:         5.9
 (Enter /mnt/data/applications/G09/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A1) (B2) (A1) (A1) (B2) (A1) (B2) (E) (E) (E)
                 (E)
       Virtual   (E) (E) (A1) (B2) (E) (E) (A1) (B2) (A1) (E) (E)
                 (A1) (E) (E) (B2) (E) (E) (E) (E) (B2) (A1) (B2)
                 (B2) (A1) (B1) (E) (E) (B2) (A2) (B1) (A1) (A1)
                 (E) (E) (B2) (B2) (E) (E) (A1) (A1) (B2) (A1)
 The electronic state is 1-A1.
 Alpha  occ. eigenvalues --   -9.93048  -9.91837  -9.91834  -0.71096  -0.63179
 Alpha  occ. eigenvalues --   -0.46551  -0.39640  -0.38963  -0.38963  -0.22570
 Alpha  occ. eigenvalues --   -0.22570
 Alpha virt. eigenvalues --   -0.00940  -0.00940   0.10256   0.11712   0.18891
 Alpha virt. eigenvalues --    0.18891   0.26918   0.30943   0.40131   0.50936
 Alpha virt. eigenvalues --    0.50936   0.60924   0.61925   0.61925   0.63555
 Alpha virt. eigenvalues --    0.80950   0.80950   0.82016   0.82016   0.86454
 Alpha virt. eigenvalues --    0.88542   0.98088   1.14012   1.14048   1.42859
 Alpha virt. eigenvalues --    1.53867   1.53867   1.57291   1.59988   1.85390
 Alpha virt. eigenvalues --    2.00071   2.01735   2.02262   2.02262   2.17951
 Alpha virt. eigenvalues --    2.37037   2.72649   2.72649   3.11938   4.00317
 Alpha virt. eigenvalues --    4.12174   4.48457
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.461094   0.339004   0.339004   0.596686  -0.212055   0.001952
     2  H    0.339004   0.537012  -0.040321  -0.008885   0.001952  -0.000036
     3  H    0.339004  -0.040321   0.537012  -0.008885   0.001952  -0.000036
     4  C    0.596686  -0.008885  -0.008885   4.472127   0.596686  -0.008885
     5  C   -0.212055   0.001952   0.001952   0.596686   5.461094   0.339004
     6  H    0.001952  -0.000036  -0.000036  -0.008885   0.339004   0.537012
     7  H    0.001952  -0.000036  -0.000036  -0.008885   0.339004  -0.040321
               7
     1  C    0.001952
     2  H   -0.000036
     3  H   -0.000036
     4  C   -0.008885
     5  C    0.339004
     6  H   -0.040321
     7  H    0.537012
 Mulliken charges:
               1
     1  C   -0.527638
     2  H    0.171309
     3  H    0.171309
     4  C    0.370040
     5  C   -0.527638
     6  H    0.171309
     7  H    0.171309
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C   -0.185020
     4  C    0.370040
     5  C   -0.185020
 APT charges:
               1
     1  C   -0.153498
     2  H    0.036212
     3  H    0.036212
     4  C    0.162150
     5  C   -0.153498
     6  H    0.036212
     7  H    0.036212
 Sum of APT charges =   0.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C   -0.081075
     4  C    0.162150
     5  C   -0.081075
 Electronic spatial extent (au):  <R**2>=            176.6647
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              0.0000    Z=              0.0000  Tot=              0.0000
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -18.7830   YY=            -18.7830   ZZ=            -15.4124
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -1.1235   YY=             -1.1235   ZZ=              2.2471
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              0.0000  ZZZ=              0.0000  XYY=              0.0000
  XXY=              0.0000  XXZ=             -3.3108  XZZ=              0.0000  YZZ=              0.0000
  YYZ=              3.3108  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=            -25.9146 YYYY=            -25.9146 ZZZZ=           -176.1387 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -9.2944 XXZZ=            -33.6705 YYZZ=            -33.6705
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 5.878118153257D+01 E-N=-3.872663747046D+02  KE= 1.155093057227D+02
 Symmetry A1   KE= 1.071777942904D+02
 Symmetry A2   KE= 3.222299355899D-33
 Symmetry B1   KE= 4.165755716140D+00
 Symmetry B2   KE= 4.165755716140D+00
  Exact polarizability:  17.749   0.000  17.749   0.000   0.000  57.859
 Approx polarizability:  25.465   0.000  25.465   0.000   0.000 121.208
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Mar 17 13:19:11 2016, MaxMem=   524288000 cpu:         0.5
 (Enter /mnt/data/applications/G09/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian.
 Leave Link  701 at Thu Mar 17 13:19:11 2016, MaxMem=   524288000 cpu:         0.8
 (Enter /mnt/data/applications/G09/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar 17 13:19:11 2016, MaxMem=   524288000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100527 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100527 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100527 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Leave Link  703 at Thu Mar 17 13:19:12 2016, MaxMem=   524288000 cpu:         3.2
 (Enter /mnt/data/applications/G09/g09/l716.exe)
 Dipole        =-3.60822483D-16 2.96153353D-16-8.60422844D-15
 Polarizability= 1.77486905D+01 4.74345509D-10 1.77486905D+01
                 8.03815507D-09 5.04145186D-09 5.78594187D+01
 Full mass-weighted force constant matrix:
 Low frequencies ---  -17.6263   -6.1088   -6.1087   -0.0012   -0.0008    0.0005
 Low frequencies ---  367.0851  367.0851  825.7080
 Diagonal vibrational polarizability:
        2.8609060       2.8609060       0.3582747
 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
                      E                      E                      E
 Frequencies --    367.0845               367.0845               825.7080
 Red. masses --      2.5466                 2.5466                 1.3040
 Frc consts  --      0.2022                 0.2022                 0.5238
 IR Inten    --      2.8687                 2.8687                57.4779
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.08   0.00     0.15   0.00   0.00     0.16   0.00   0.00
     2   1     0.00   0.36  -0.46     0.29   0.01  -0.01    -0.70   0.00   0.00
     3   1     0.00   0.36   0.46     0.29   0.01   0.01    -0.70   0.00   0.00
     4   6     0.01  -0.33   0.00    -0.33  -0.01   0.00    -0.04   0.00   0.00
     5   6     0.00   0.15   0.00     0.08   0.00   0.00    -0.01  -0.01   0.00
     6   1    -0.01   0.29   0.01     0.36   0.00  -0.46    -0.01   0.02   0.00
     7   1    -0.01   0.29  -0.01     0.36   0.00   0.46    -0.01   0.02   0.00
                      4                      5                      6
                      E                     B1                      E
 Frequencies --    825.7080               867.7508              1006.9126
 Red. masses --      1.3040                 1.0078                 1.5191
 Frc consts  --      0.5238                 0.4471                 0.9074
 IR Inten    --     57.4779                 0.0000                 0.0035
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.01   0.00     0.00   0.00   0.00    -0.01  -0.01   0.00
     2   1     0.02   0.01   0.00     0.50   0.00   0.00    -0.06   0.01  -0.04
     3   1     0.02   0.01   0.00    -0.50   0.00   0.00    -0.06   0.01   0.04
     4   6     0.00   0.04   0.00     0.00   0.00   0.00     0.14   0.01   0.00
     5   6     0.00  -0.16   0.00     0.00   0.00   0.00    -0.16   0.00   0.00
     6   1     0.00   0.70   0.00     0.00  -0.50   0.00     0.25   0.00  -0.64
     7   1     0.00   0.70   0.00     0.00   0.50   0.00     0.25   0.00   0.64
                      7                      8                      9
                      E                     A1                     B2
 Frequencies --   1006.9126              1091.0853              1417.8645
 Red. masses --      1.5191                 2.4929                 1.0800
 Frc consts  --      0.9074                 1.7486                 1.2793
 IR Inten    --      0.0035                 0.0000                 1.7372
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.16   0.00     0.00   0.00   0.26     0.00   0.00   0.05
     2   1     0.00  -0.25   0.64     0.00  -0.09   0.46     0.00   0.27  -0.42
     3   1     0.00  -0.25  -0.64     0.00   0.09   0.46     0.00  -0.27  -0.42
     4   6     0.01  -0.14   0.00     0.00   0.00   0.00     0.00   0.00   0.05
     5   6    -0.01   0.01   0.00     0.00   0.00  -0.26     0.00   0.00   0.05
     6   1     0.01   0.06  -0.04     0.09   0.00  -0.46     0.27   0.00  -0.42
     7   1     0.01   0.06   0.04    -0.09   0.00  -0.46    -0.27   0.00  -0.42
                     10                     11                     12
                     A1                     B2                     B2
 Frequencies --   1471.1467              2017.6145              3061.9725
 Red. masses --      1.3847                 9.4587                 1.0586
 Frc consts  --      1.7657                22.6861                 5.8476
 IR Inten    --      0.0000                46.0360                10.6898
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00  -0.13     0.00   0.00  -0.35     0.00   0.00  -0.05
     2   1     0.00  -0.31   0.38     0.00  -0.21  -0.11     0.00   0.43   0.25
     3   1     0.00   0.31   0.38     0.00   0.21  -0.11     0.00  -0.43   0.25
     4   6     0.00   0.00   0.00     0.00   0.00   0.73     0.00   0.00   0.01
     5   6     0.00   0.00   0.13     0.00   0.00  -0.35     0.00   0.00  -0.05
     6   1     0.31   0.00  -0.38    -0.21   0.00  -0.11     0.43   0.00   0.25
     7   1    -0.31   0.00  -0.38     0.21   0.00  -0.11    -0.43   0.00   0.25
                     13                     14                     15
                     A1                      E                      E
 Frequencies --   3065.8859              3136.1497              3136.1497
 Red. masses --      1.0588                 1.1156                 1.1156
 Frc consts  --      5.8637                 6.4648                 6.4648
 IR Inten    --      0.0000                 7.0123                 7.0123
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.05     0.00  -0.07   0.00     0.00   0.07   0.00
     2   1     0.00  -0.43  -0.25     0.00   0.42   0.27     0.00  -0.42  -0.26
     3   1     0.00   0.43  -0.25     0.00   0.42  -0.27     0.00  -0.42   0.26
     4   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   6     0.00   0.00  -0.05     0.07   0.00   0.00     0.07   0.00   0.00
     6   1     0.43   0.00   0.25    -0.42   0.00  -0.26    -0.42   0.00  -0.27
     7   1    -0.43   0.00   0.25    -0.42   0.00   0.26    -0.42   0.00   0.27

 -------------------
 - 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  6 and mass  12.00000
 Atom     6 has atomic number  1 and mass   1.00783
 Atom     7 has atomic number  1 and mass   1.00783
 Molecular mass:    40.03130 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --    12.53558 205.51344 205.51344
           X            0.00000   0.82522   0.56482
           Y            0.00000  -0.56482   0.82522
           Z            1.00000   0.00000   0.00000
 This molecule is a prolate symmetric top.
 Rotational symmetry number  4.
 Rotational temperatures (Kelvin)      6.90944     0.42145     0.42145
 Rotational constants (GHZ):         143.96949     8.78162     8.78162
 Zero-point vibrational energy     141548.3 (Joules/Mol)
                                   33.83086 (Kcal/Mol)
 Warning -- explicit consideration of   2 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:    528.15   528.15  1188.01  1188.01  1248.50
          (Kelvin)           1448.72  1448.72  1569.83  2039.99  2116.65
                             2902.89  4405.49  4411.12  4512.21  4512.21
 
 Zero-point correction=                           0.053913 (Hartree/Particle)
 Thermal correction to Energy=                    0.057745
 Thermal correction to Enthalpy=                  0.058689
 Thermal correction to Gibbs Free Energy=         0.031071
 Sum of electronic and zero-point Energies=           -116.515692
 Sum of electronic and thermal Energies=              -116.511860
 Sum of electronic and thermal Enthalpies=            -116.510916
 Sum of electronic and thermal Free Energies=         -116.538534
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                   36.236             12.027             58.128
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             36.989
 Rotational               0.889              2.981             18.143
 Vibrational             34.458              6.065              2.995
 Vibration     1          0.740              1.540              1.092
 Vibration     2          0.740              1.540              1.092
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.510912D-14        -14.291654        -32.907749
 Total V=0       0.321002D+11         10.506508         24.192129
 Vib (Bot)       0.249226D-24        -24.603407        -56.651439
 Vib (Bot)    1  0.496944D+00         -0.303693         -0.699278
 Vib (Bot)    2  0.496944D+00         -0.303693         -0.699278
 Vib (V=0)       0.156587D+01          0.194754          0.448439
 Vib (V=0)    1  0.120495D+01          0.080969          0.186437
 Vib (V=0)    2  0.120495D+01          0.080969          0.186437
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.995531D+07          6.998055         16.113617
 Rotational      0.205920D+04          3.313699          7.630074
 
                                                               opt freq
                                                             IR Spectrum
 
      3 33                                         2                     1 1            1   1                                        
      1 00                                         0                     4 4            0   0    8 8                  3              
      3 66                                         1                     7 1            9   0    6 2                  6              
      6 62                                         8                     1 8            1   7    8 6                  7              
 
      X  X                                         X                       X                       X                  X              
      X  X                                         X                                               X                                 
                                                   X                                               X                                 
                                                   X                                               X                                 
                                                   X                                               X                                 
                                                   X                                               X                                 
                                                   X                                               X                                 
                                                   X                                               X                                 
                                                                                                   X                                 
                                                                                                   X                                 
                                                                                                   X                                 
                                                                                                   X                                 
                                                                                                   X                                 
                                                                                                   X                                 
                                                                                                   X                                 
                                                                                                   X                                 
                                                                                                   X                                 
                                                                                                   X                                 
                                                                                                   X                                 
                                                                                                   X                                 
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000   -0.000222686
      2        1           0.000000000   -0.000078487    0.000043996
      3        1           0.000000000    0.000078487    0.000043996
      4        6           0.000000000    0.000000000    0.000000000
      5        6           0.000000000    0.000000000    0.000222686
      6        1          -0.000078487    0.000000000   -0.000043996
      7        1           0.000078487    0.000000000   -0.000043996
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000222686 RMS     0.000079151
 Force constants in Cartesian coordinates: 
                1             2             3             4             5 
      1  0.798188D-01
      2  0.000000D+00  0.568130D+00
      3  0.000000D+00  0.000000D+00  0.844069D+00
      4 -0.254593D-01  0.000000D+00  0.000000D+00  0.172134D-01
      5  0.000000D+00 -0.249264D+00  0.118024D+00  0.000000D+00  0.259887D+00
      6  0.000000D+00  0.119120D+00 -0.116705D+00  0.000000D+00 -0.129809D+00
      7 -0.254593D-01  0.000000D+00  0.000000D+00  0.285988D-02  0.000000D+00
      8  0.000000D+00 -0.249264D+00 -0.118024D+00  0.000000D+00 -0.162107D-01
      9  0.000000D+00 -0.119120D+00 -0.116705D+00  0.000000D+00  0.128124D-01
     10 -0.367829D-01  0.000000D+00  0.000000D+00  0.109591D-02  0.000000D+00
     11  0.000000D+00 -0.873365D-01  0.000000D+00  0.000000D+00  0.622382D-02
     12  0.000000D+00  0.000000D+00 -0.590575D+00  0.000000D+00  0.160472D-02
     13  0.878532D-02  0.000000D+00  0.000000D+00  0.447487D-02  0.000000D+00
     14  0.000000D+00  0.878532D-02  0.000000D+00  0.000000D+00 -0.451261D-03
     15  0.000000D+00  0.000000D+00 -0.238261D-01  0.000000D+00 -0.258880D-02
     16 -0.451261D-03  0.000000D+00  0.258880D-02 -0.923534D-04 -0.149186D-04
     17  0.000000D+00  0.447487D-02  0.000000D+00  0.718267D-02 -0.923534D-04
     18  0.493180D-03  0.000000D+00  0.187164D-02  0.592661D-03 -0.214456D-04
     19 -0.451261D-03  0.000000D+00 -0.258880D-02 -0.923534D-04  0.149185D-04
     20  0.000000D+00  0.447487D-02  0.000000D+00 -0.718267D-02 -0.923534D-04
     21 -0.493180D-03  0.000000D+00  0.187164D-02 -0.592661D-03 -0.214456D-04
                6             7             8             9            10 
      6  0.127566D+00
      7  0.000000D+00  0.172134D-01
      8 -0.128124D-01  0.000000D+00  0.259887D+00
      9  0.999858D-02  0.000000D+00  0.129809D+00  0.127566D+00
     10  0.000000D+00  0.109591D-02  0.000000D+00  0.000000D+00  0.109480D+00
     11  0.251801D-01  0.000000D+00  0.622382D-02 -0.251801D-01  0.000000D+00
     12 -0.228057D-01  0.000000D+00 -0.160472D-02 -0.228057D-01  0.000000D+00
     13  0.000000D+00  0.447487D-02  0.000000D+00  0.000000D+00 -0.873365D-01
     14 -0.493180D-03  0.000000D+00 -0.451261D-03  0.493180D-03  0.000000D+00
     15  0.187164D-02  0.000000D+00  0.258880D-02  0.187164D-02  0.000000D+00
     16  0.214456D-04 -0.923534D-04  0.149185D-04  0.214456D-04  0.622382D-02
     17 -0.592661D-03 -0.718267D-02 -0.923534D-04  0.592661D-03  0.000000D+00
     18  0.374307D-04  0.592661D-03  0.214456D-04  0.374307D-04 -0.251801D-01
     19 -0.214456D-04 -0.923534D-04 -0.149185D-04 -0.214456D-04  0.622382D-02
     20 -0.592661D-03  0.718267D-02 -0.923534D-04  0.592661D-03  0.000000D+00
     21  0.374307D-04 -0.592661D-03  0.214456D-04  0.374307D-04  0.251801D-01
               11            12            13            14            15 
     11  0.109480D+00
     12  0.000000D+00  0.127237D+01
     13  0.000000D+00  0.000000D+00  0.568130D+00
     14 -0.367829D-01  0.000000D+00  0.000000D+00  0.798188D-01
     15  0.000000D+00 -0.590575D+00  0.000000D+00  0.000000D+00  0.844069D+00
     16  0.000000D+00 -0.160472D-02 -0.249264D+00  0.000000D+00 -0.118024D+00
     17  0.109591D-02  0.000000D+00  0.000000D+00 -0.254593D-01  0.000000D+00
     18  0.000000D+00 -0.228057D-01 -0.119120D+00  0.000000D+00 -0.116705D+00
     19  0.000000D+00  0.160472D-02 -0.249264D+00  0.000000D+00  0.118024D+00
     20  0.109591D-02  0.000000D+00  0.000000D+00 -0.254593D-01  0.000000D+00
     21  0.000000D+00 -0.228057D-01  0.119120D+00  0.000000D+00 -0.116705D+00
               16            17            18            19            20 
     16  0.259887D+00
     17  0.000000D+00  0.172134D-01
     18  0.129809D+00  0.000000D+00  0.127566D+00
     19 -0.162107D-01  0.000000D+00  0.128124D-01  0.259887D+00
     20  0.000000D+00  0.285988D-02  0.000000D+00  0.000000D+00  0.172134D-01
     21 -0.128124D-01  0.000000D+00  0.999858D-02 -0.129809D+00  0.000000D+00
               21 
     21  0.127566D+00
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Force constants in internal coordinates: 
                1             2             3             4             5 
      1  0.339435D+00
      2  0.308240D-02  0.339435D+00
      3  0.100283D-01  0.100283D-01  0.652376D+00
      4 -0.326101D-02 -0.326101D-02  0.161898D-01  0.652376D+00
      5 -0.401836D-04 -0.401835D-04 -0.326101D-02  0.100283D-01  0.339435D+00
      6 -0.401835D-04 -0.401835D-04 -0.326101D-02  0.100283D-01  0.308240D-02
      7  0.598350D-02  0.598350D-02 -0.252623D-01  0.391247D-03  0.272458D-04
      8  0.575973D-02 -0.117432D-01  0.126311D-01 -0.195624D-03 -0.136229D-04
      9 -0.117432D-01  0.575973D-02  0.126311D-01 -0.195623D-03 -0.136229D-04
     10 -0.136229D-04 -0.136229D-04 -0.195624D-03  0.126311D-01  0.575973D-02
     11 -0.136229D-04 -0.136229D-04 -0.195623D-03  0.126311D-01 -0.117432D-01
     12  0.272458D-04  0.272458D-04  0.391247D-03 -0.252623D-01  0.598350D-02
     13 -0.997429D-03  0.997429D-03  0.000000D+00  0.000000D+00  0.000000D+00
     14  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.442255D-03
     15  0.192973D-03 -0.192973D-03  0.000000D+00  0.000000D+00  0.192973D-03
     16 -0.192973D-03  0.192973D-03  0.000000D+00  0.000000D+00  0.192973D-03
     17  0.192973D-03 -0.192973D-03  0.000000D+00  0.000000D+00 -0.192973D-03
     18 -0.192973D-03  0.192973D-03  0.000000D+00  0.000000D+00 -0.192973D-03
                6             7             8             9            10 
      6  0.339435D+00
      7  0.272458D-04  0.676048D-01
      8 -0.136229D-04 -0.338024D-01  0.701029D-01
      9 -0.136229D-04 -0.338024D-01 -0.363005D-01  0.701029D-01
     10 -0.117432D-01  0.115674D-04 -0.578375D-05 -0.578369D-05  0.701029D-01
     11  0.575973D-02  0.115674D-04 -0.578373D-05 -0.578367D-05 -0.363005D-01
     12  0.598350D-02 -0.231348D-04  0.115675D-04  0.115674D-04 -0.338024D-01
     13  0.000000D+00  0.000000D+00 -0.103128D-01  0.103128D-01  0.000000D+00
     14 -0.442255D-03  0.000000D+00  0.000000D+00  0.000000D+00  0.457265D-02
     15 -0.192973D-03  0.000000D+00  0.101508D-02 -0.101508D-02  0.101508D-02
     16 -0.192973D-03  0.000000D+00 -0.101508D-02  0.101508D-02  0.101508D-02
     17  0.192973D-03  0.000000D+00  0.101508D-02 -0.101508D-02 -0.101508D-02
     18  0.192973D-03  0.000000D+00 -0.101508D-02  0.101508D-02 -0.101508D-02
               11            12            13            14            15 
     11  0.701029D-01
     12 -0.338024D-01  0.676048D-01
     13  0.000000D+00  0.000000D+00  0.951426D-01
     14 -0.457265D-02  0.000000D+00  0.000000D+00  0.187050D-01
     15 -0.101508D-02  0.000000D+00  0.220402D-02 -0.977253D-03  0.211573D-01
     16 -0.101508D-02  0.000000D+00 -0.220402D-02 -0.977253D-03  0.557279D-02
     17  0.101508D-02  0.000000D+00  0.220402D-02  0.977253D-03  0.557279D-02
     18  0.101508D-02  0.000000D+00 -0.220402D-02  0.977253D-03 -0.100117D-01
               16            17            18 
     16  0.211573D-01
     17 -0.100117D-01  0.211573D-01
     18  0.557279D-02  0.557279D-02  0.211573D-01
 Leave Link  716 at Thu Mar 17 13:19:12 2016, MaxMem=   524288000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000134695 RMS     0.000061775
 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.
 The second derivative matrix:
                          R1        R2        R3        R4        R5
           R1           0.33944
           R2           0.00308   0.33944
           R3           0.01003   0.01003   0.65238
           R4          -0.00326  -0.00326   0.01619   0.65238
           R5          -0.00004  -0.00004  -0.00326   0.01003   0.33944
           R6          -0.00004  -0.00004  -0.00326   0.01003   0.00308
           A1           0.00598   0.00598  -0.02526   0.00039   0.00003
           A2           0.00576  -0.01174   0.01263  -0.00020  -0.00001
           A3          -0.01174   0.00576   0.01263  -0.00020  -0.00001
           A4          -0.00001  -0.00001  -0.00020   0.01263   0.00576
           A5          -0.00001  -0.00001  -0.00020   0.01263  -0.01174
           A6           0.00003   0.00003   0.00039  -0.02526   0.00598
           A7          -0.00100   0.00100   0.00000   0.00000   0.00000
           A8           0.00000   0.00000   0.00000   0.00000   0.00044
           D1           0.00019  -0.00019   0.00000   0.00000   0.00019
           D2          -0.00019   0.00019   0.00000   0.00000   0.00019
           D3           0.00019  -0.00019   0.00000   0.00000  -0.00019
           D4          -0.00019   0.00019   0.00000   0.00000  -0.00019
                          R6        A1        A2        A3        A4
           R6           0.33944
           A1           0.00003   0.06760
           A2          -0.00001  -0.03380   0.07010
           A3          -0.00001  -0.03380  -0.03630   0.07010
           A4          -0.01174   0.00001  -0.00001  -0.00001   0.07010
           A5           0.00576   0.00001  -0.00001  -0.00001  -0.03630
           A6           0.00598  -0.00002   0.00001   0.00001  -0.03380
           A7           0.00000   0.00000  -0.01031   0.01031   0.00000
           A8          -0.00044   0.00000   0.00000   0.00000   0.00457
           D1          -0.00019   0.00000   0.00102  -0.00102   0.00102
           D2          -0.00019   0.00000  -0.00102   0.00102   0.00102
           D3           0.00019   0.00000   0.00102  -0.00102  -0.00102
           D4           0.00019   0.00000  -0.00102   0.00102  -0.00102
                          A5        A6        A7        A8        D1
           A5           0.07010
           A6          -0.03380   0.06760
           A7           0.00000   0.00000   0.09514
           A8          -0.00457   0.00000   0.00000   0.01870
           D1          -0.00102   0.00000   0.00220  -0.00098   0.02116
           D2          -0.00102   0.00000  -0.00220  -0.00098   0.00557
           D3           0.00102   0.00000   0.00220   0.00098   0.00557
           D4           0.00102   0.00000  -0.00220   0.00098  -0.01001
                          D2        D3        D4
           D2           0.02116
           D3          -0.01001   0.02116
           D4           0.00557   0.00557   0.02116
 ITU=  0
     Eigenvalues ---    0.01788   0.02229   0.03066   0.03142   0.08533
     Eigenvalues ---    0.09907   0.09925   0.10565   0.11537   0.33768
     Eigenvalues ---    0.33771   0.34202   0.34268   0.63914   0.67044
 Angle between quadratic step and forces=  19.26 degrees.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00012203 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ITry= 1 IFail=0 DXMaxC= 2.09D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 ClnCor:  largest displacement from symmetrization is 1.58D-12 for atom     7.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.06851  -0.00009   0.00000  -0.00027  -0.00027   2.06824
    R2        2.06851  -0.00009   0.00000  -0.00027  -0.00027   2.06824
    R3        2.48344   0.00013   0.00000   0.00021   0.00021   2.48365
    R4        2.48344   0.00013   0.00000   0.00021   0.00021   2.48365
    R5        2.06851  -0.00009   0.00000  -0.00027  -0.00027   2.06824
    R6        2.06851  -0.00009   0.00000  -0.00027  -0.00027   2.06824
    A1        2.04148   0.00000   0.00000   0.00004   0.00004   2.04152
    A2        2.12085   0.00000   0.00000  -0.00002  -0.00002   2.12083
    A3        2.12085   0.00000   0.00000  -0.00002  -0.00002   2.12083
    A4        2.12085   0.00000   0.00000  -0.00002  -0.00002   2.12083
    A5        2.12085   0.00000   0.00000  -0.00002  -0.00002   2.12083
    A6        2.04148   0.00000   0.00000   0.00004   0.00004   2.04152
    A7        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    A8        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D1       -1.57080   0.00000   0.00000   0.00000   0.00000  -1.57080
    D2        1.57080   0.00000   0.00000   0.00000   0.00000   1.57080
    D3        1.57080   0.00000   0.00000   0.00000   0.00000   1.57080
    D4       -1.57080   0.00000   0.00000   0.00000   0.00000  -1.57080
         Item               Value     Threshold  Converged?
 Maximum Force            0.000135     0.000450     YES
 RMS     Force            0.000062     0.000300     YES
 Maximum Displacement     0.000209     0.001800     YES
 RMS     Displacement     0.000122     0.001200     YES
 Predicted change in Energy=-7.599355D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.0946         -DE/DX =   -0.0001              !
 ! R2    R(1,3)                  1.0946         -DE/DX =   -0.0001              !
 ! R3    R(1,4)                  1.3142         -DE/DX =    0.0001              !
 ! R4    R(4,5)                  1.3142         -DE/DX =    0.0001              !
 ! R5    R(5,6)                  1.0946         -DE/DX =   -0.0001              !
 ! R6    R(5,7)                  1.0946         -DE/DX =   -0.0001              !
 ! A1    A(2,1,3)              116.9684         -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              121.5158         -DE/DX =    0.0                 !
 ! A3    A(3,1,4)              121.5158         -DE/DX =    0.0                 !
 ! A4    A(4,5,6)              121.5158         -DE/DX =    0.0                 !
 ! A5    A(4,5,7)              121.5158         -DE/DX =    0.0                 !
 ! A6    A(6,5,7)              116.9684         -DE/DX =    0.0                 !
 ! A7    L(1,4,5,2,-1)         180.0            -DE/DX =    0.0                 !
 ! A8    L(1,4,5,2,-2)         180.0            -DE/DX =    0.0                 !
 ! D1    D(2,1,5,6)            -90.0            -DE/DX =    0.0                 !
 ! D2    D(2,1,5,7)             90.0            -DE/DX =    0.0                 !
 ! D3    D(3,1,5,6)             90.0            -DE/DX =    0.0                 !
 ! D4    D(3,1,5,7)            -90.0            -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar 17 13:19:12 2016, MaxMem=   524288000 cpu:         0.0
 (Enter /mnt/data/applications/G09/g09/l9999.exe)
 1\1\GINC-KIMIK2014\Freq\RB97D\6-31G(d)\C3H4\IFUNES\17-Mar-2016\0\\#P G
 eom=AllCheck Guess=TCheck SCRF=Check GenChk RB97D/6-31G(d) Freq\\opt f
 req\\0,1\C,0.,0.,-1.3141785863\H,0.,0.9331485798,-1.8863667566\H,0.,-0
 .9331485798,-1.8863667566\C,0.,0.,0.\C,0.,0.,1.3141785863\H,0.93314857
 98,0.,1.8863667566\H,-0.9331485798,0.,1.8863667566\\Version=EM64L-G09R
 evD.01\State=1-A1\HF=-116.569605\RMSD=7.895e-10\RMSF=7.915e-05\ZeroPoi
 nt=0.0539129\Thermal=0.0577452\Dipole=0.,0.,0.\DipoleDeriv=-0.3476664,
 0.,0.,0.,0.1443726,0.,0.,0.,-0.2572014,0.1596744,0.,0.,0.,-0.0343826,0
 .0704702,0.,0.0457862,-0.0166564,0.1596744,0.,0.,0.,-0.0343826,-0.0704
 702,0.,-0.0457862,-0.0166564,-0.0472898,0.,0.,0.,-0.0472898,0.,0.,0.,0
 .5810286,0.1443726,0.,0.,0.,-0.3476664,0.,0.,0.,-0.2572014,-0.0343826,
 0.,-0.0704702,0.,0.1596744,0.,-0.0457862,0.,-0.0166564,-0.0343826,0.,0
 .0704702,0.,0.1596744,0.,0.0457862,0.,-0.0166564\Polar=17.7486905,0.,1
 7.7486905,0.,0.,57.8594187\PG=D02D [O(C1),C2(C1.C1),2SGD(H2)]\NImag=0\
 \0.07981881,0.,0.56812994,0.,0.,0.84406865,-0.02545933,0.,0.,0.0172133
 7,0.,-0.24926423,0.11802394,0.,0.25988705,0.,0.11912013,-0.11670538,0.
 ,-0.12980936,0.12756598,-0.02545933,0.,0.,0.00285988,0.,0.,0.01721337,
 0.,-0.24926423,-0.11802394,0.,-0.01621067,-0.01281238,0.,0.25988705,0.
 ,-0.11912013,-0.11670538,0.,0.01281238,0.00999858,0.,0.12980936,0.1275
 6598,-0.03678295,0.,0.,0.00109591,0.,0.,0.00109591,0.,0.,0.10948001,0.
 ,-0.08733653,0.,0.,0.00622382,0.02518011,0.,0.00622382,-0.02518011,0.,
 0.10948001,0.,0.,-0.59057510,0.,0.00160472,-0.02280568,0.,-0.00160472,
 -0.02280568,0.,0.,1.27237293,0.00878532,0.,0.,0.00447487,0.,0.,0.00447
 487,0.,0.,-0.08733653,0.,0.,0.56812994,0.,0.00878532,0.,0.,-0.00045126
 ,-0.00049318,0.,-0.00045126,0.00049318,0.,-0.03678295,0.,0.,0.07981881
 ,0.,0.,-0.02382607,0.,-0.00258880,0.00187164,0.,0.00258880,0.00187164,
 0.,0.,-0.59057510,0.,0.,0.84406865,-0.00045126,0.,0.00258880,-0.000092
 35,-0.00001492,0.00002145,-0.00009235,0.00001492,0.00002145,0.00622382
 ,0.,-0.00160472,-0.24926423,0.,-0.11802394,0.25988705,0.,0.00447487,0.
 ,0.00718267,-0.00009235,-0.00059266,-0.00718267,-0.00009235,0.00059266
 ,0.,0.00109591,0.,0.,-0.02545933,0.,0.,0.01721337,0.00049318,0.,0.0018
 7164,0.00059266,-0.00002145,0.00003743,0.00059266,0.00002145,0.0000374
 3,-0.02518011,0.,-0.02280568,-0.11912013,0.,-0.11670538,0.12980936,0.,
 0.12756598,-0.00045126,0.,-0.00258880,-0.00009235,0.00001492,-0.000021
 45,-0.00009235,-0.00001492,-0.00002145,0.00622382,0.,0.00160472,-0.249
 26423,0.,0.11802394,-0.01621067,0.,0.01281238,0.25988705,0.,0.00447487
 ,0.,-0.00718267,-0.00009235,-0.00059266,0.00718267,-0.00009235,0.00059
 266,0.,0.00109591,0.,0.,-0.02545933,0.,0.,0.00285988,0.,0.,0.01721337,
 -0.00049318,0.,0.00187164,-0.00059266,-0.00002145,0.00003743,-0.000592
 66,0.00002145,0.00003743,0.02518011,0.,-0.02280568,0.11912013,0.,-0.11
 670538,-0.01281238,0.,0.00999858,-0.12980936,0.,0.12756598\\0.,0.,0.00
 022269,0.,0.00007849,-0.00004400,0.,-0.00007849,-0.00004400,0.,0.,0.,0
 .,0.,-0.00022269,0.00007849,0.,0.00004400,-0.00007849,0.,0.00004400\\\
 @


 A FOOL CAN ASK MORE QUESTIONS THAN
 A WISE MAN CAN ANSWER.
 Job cpu time:       0 days  0 hours  0 minutes 17.2 seconds.
 File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      2 Scr=      1
 Normal termination of Gaussian 09 at Thu Mar 17 13:19:12 2016.