Entering Gaussian System, Link 0=g09
 Initial command:
 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28575.inp" -scrdir="/scratch/"
 Entering Link 1 = /mnt/data/applications/G09/g09/l1.exe PID=     28576.
  
 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
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 ---------------------------------------------------------------
  

 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=HCN_T
 -----------------------
 #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 13:22:10 2016, MaxMem=   524288000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l101.exe)
 --------
 opt freq
 --------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 3
 C                     0.32491   1.25752   0. 
 N                     1.48491   1.25752   0. 
 H                    -0.74409   1.25752   0. 
 
 NAtoms=      3 NQM=        3 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
 IAtWgt=          12          14           1
 AtmWgt=  12.0000000  14.0030740   1.0078250
 NucSpn=           0           2           1
 AtZEff=   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   2.0440000   0.0000000
 NMagM=    0.0000000   0.4037610   2.7928460
 AtZNuc=   6.0000000   7.0000000   1.0000000
 Leave Link  101 at Thu Mar 17 13:22:10 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)                  1.16           estimate D2E/DX2                !
 ! R2    R(1,3)                  1.069          estimate D2E/DX2                !
 ! A1    L(2,1,3,-2,-1)        180.0            estimate D2E/DX2                !
 ! A2    L(2,1,3,-3,-2)        180.0            estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=     20 maximum allowed number of steps=    100.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar 17 13:22:11 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        0.324910    1.257521    0.000000
      2          7           0        1.484910    1.257521    0.000000
      3          1           0       -0.744090    1.257521    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  C    0.000000
     2  N    1.160000   0.000000
     3  H    1.069000   2.229000   0.000000
 Stoichiometry    CHN(3)
 Framework group  C*V[C*(HCN)]
 Deg. of freedom     2
 Full point group                 C*V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000   -0.503643
      2          7           0        0.000000    0.000000    0.656357
      3          1           0        0.000000    0.000000   -1.572643
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000     44.0277275     44.0277275
 Leave Link  202 at Thu Mar 17 13:22:11 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    18 symmetry adapted cartesian basis functions of A1  symmetry.
 There are     2 symmetry adapted cartesian basis functions of A2  symmetry.
 There are     6 symmetry adapted cartesian basis functions of B1  symmetry.
 There are     6 symmetry adapted cartesian basis functions of B2  symmetry.
 There are    18 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     6 symmetry adapted basis functions of B1  symmetry.
 There are     6 symmetry adapted basis functions of B2  symmetry.
    32 basis functions,    60 primitive gaussians,    32 cartesian basis functions
     8 alpha electrons        6 beta electrons
       nuclear repulsion energy        23.7918286959 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=    3 NActive=    3 NUniq=    3 SFac= 1.00D+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=       -0.0003202458 Hartrees.
 Nuclear repulsion after empirical dispersion term =       23.7915084501 Hartrees.
 Leave Link  301 at Thu Mar 17 13:22:11 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.
 NBasis=    32 RedAO= T EigKep=  6.05D-03  NBF=    18     2     6     6
 NBsUse=    32 1.00D-06 EigRej= -1.00D+00 NBFU=    18     2     6     6
 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=    32    32    32    32    32 MxSgAt=     3 MxSgA2=     3.
 Leave Link  302 at Thu Mar 17 13:22:11 2016, MaxMem=   524288000 cpu:         0.6
 (Enter /mnt/data/applications/G09/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar 17 13:22:11 2016, MaxMem=   524288000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l401.exe)
 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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= -93.0538093663195    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess orbital symmetries:
 Alpha Orbitals:
       Occupied  (SG) (SG) (SG) (SG) (SG) (PI) (PI) (PI)
       Virtual   (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG)
                 (SG) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA)
                 (PI) (PI) (SG) (SG) (SG) (SG)
 Beta  Orbitals:
       Occupied  (SG) (SG) (SG) (SG) (SG) (PI)
       Virtual   (PI) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI)
                 (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA)
                 (DLTA) (PI) (PI) (SG) (SG) (SG) (SG)
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
 Leave Link  401 at Thu Mar 17 13:22:11 2016, MaxMem=   524288000 cpu:         0.5
 (Enter /mnt/data/applications/G09/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 Keep J ints in memory in symmetry-blocked form, NReq=1023928.
 IVT=       22096 IEndB=       22096 NGot=   524288000 MDV=   524223145
 LenX=   524223145 LenY=   524221680
 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=    528 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= -93.0605081318793    
 DIIS: error= 3.18D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -93.0605081318793     IErMin= 1 ErrMin= 3.18D-02
 ErrMax= 3.18D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-02 BMatP= 7.14D-02
 IDIUse=3 WtCom= 6.82D-01 WtEn= 3.18D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.023 Goal=   None    Shift=    0.000
 Gap=     0.011 Goal=   None    Shift=    0.000
 GapD=    0.011 DampG=0.250 DampE=0.500 DampFc=0.2500 IDamp=-1.
 Damping current iteration by 2.50D-01
 RMSDP=3.97D-02 MaxDP=3.98D-01              OVMax= 1.71D-01

 Cycle   2  Pass 0  IDiag  1:
 E= -93.0735886382322     Delta-E=       -0.013080506353 Rises=F Damp=T
 DIIS: error= 1.91D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -93.0735886382322     IErMin= 2 ErrMin= 1.91D-02
 ErrMax= 1.91D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-02 BMatP= 7.14D-02
 IDIUse=3 WtCom= 8.09D-01 WtEn= 1.91D-01
 Coeff-Com: -0.715D+00 0.171D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.579D+00 0.158D+01
 Gap=     0.005 Goal=   None    Shift=    0.000
 Gap=     0.006 Goal=   None    Shift=    0.000
 RMSDP=2.65D-02 MaxDP=2.80D-01 DE=-1.31D-02 OVMax= 1.07D-01

 Cycle   3  Pass 0  IDiag  1:
 E= -93.1077773229149     Delta-E=       -0.034188684683 Rises=F Damp=F
 DIIS: error= 1.65D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -93.1077773229149     IErMin= 3 ErrMin= 1.65D-02
 ErrMax= 1.65D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-02 BMatP= 2.11D-02
 IDIUse=3 WtCom= 8.35D-01 WtEn= 1.65D-01
 Coeff-Com: -0.490D+00 0.105D+01 0.441D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.409D+00 0.876D+00 0.534D+00
 Gap=     0.021 Goal=   None    Shift=    0.000
 Gap=     0.027 Goal=   None    Shift=    0.000
 RMSDP=1.81D-03 MaxDP=2.85D-02 DE=-3.42D-02 OVMax= 3.52D-02

 Cycle   4  Pass 0  IDiag  1:
 E= -93.1111670591316     Delta-E=       -0.003389736217 Rises=F Damp=F
 DIIS: error= 8.21D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -93.1111670591316     IErMin= 4 ErrMin= 8.21D-03
 ErrMax= 8.21D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-03 BMatP= 1.56D-02
 IDIUse=3 WtCom= 9.18D-01 WtEn= 8.21D-02
 Coeff-Com: -0.184D+00 0.393D+00 0.196D+00 0.594D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.169D+00 0.361D+00 0.180D+00 0.628D+00
 Gap=     0.031 Goal=   None    Shift=    0.000
 Gap=     0.039 Goal=   None    Shift=    0.000
 RMSDP=8.43D-04 MaxDP=1.23D-02 DE=-3.39D-03 OVMax= 1.89D-02

 Cycle   5  Pass 0  IDiag  1:
 E= -93.1115095181279     Delta-E=       -0.000342458996 Rises=F Damp=F
 DIIS: error= 4.57D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -93.1115095181279     IErMin= 5 ErrMin= 4.57D-03
 ErrMax= 4.57D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-03 BMatP= 2.65D-03
 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.57D-02
 Coeff-Com: -0.884D-01 0.101D+00-0.319D+00 0.103D+00 0.120D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.221D+00 0.779D+00
 Coeff:     -0.844D-01 0.961D-01-0.304D+00 0.108D+00 0.118D+01
 Gap=     0.038 Goal=   None    Shift=    0.000
 Gap=     0.042 Goal=   None    Shift=    0.000
 RMSDP=4.97D-04 MaxDP=6.55D-03 DE=-3.42D-04 OVMax= 1.07D-02

 Cycle   6  Pass 0  IDiag  1:
 E= -93.1118695963917     Delta-E=       -0.000360078264 Rises=F Damp=F
 DIIS: error= 6.35D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -93.1118695963917     IErMin= 6 ErrMin= 6.35D-04
 ErrMax= 6.35D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 1.42D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.35D-03
 Coeff-Com: -0.211D-01 0.273D-01-0.802D-01 0.926D-02 0.264D+00 0.800D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.210D-01 0.272D-01-0.797D-01 0.920D-02 0.263D+00 0.802D+00
 Gap=     0.039 Goal=   None    Shift=    0.000
 Gap=     0.042 Goal=   None    Shift=    0.000
 RMSDP=6.74D-05 MaxDP=1.24D-03 DE=-3.60D-04 OVMax= 7.15D-04

 Cycle   7  Pass 0  IDiag  1:
 E= -93.1118723821476     Delta-E=       -0.000002785756 Rises=F Damp=F
 DIIS: error= 1.62D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -93.1118723821476     IErMin= 7 ErrMin= 1.62D-04
 ErrMax= 1.62D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-06 BMatP= 1.05D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.62D-03
 Coeff-Com: -0.205D-02 0.323D-02 0.175D-01-0.109D-01-0.792D-01-0.116D+00
 Coeff-Com:  0.119D+01
 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:     -0.205D-02 0.322D-02 0.174D-01-0.109D-01-0.790D-01-0.116D+00
 Coeff:      0.119D+01
 Gap=     0.040 Goal=   None    Shift=    0.000
 Gap=     0.042 Goal=   None    Shift=    0.000
 RMSDP=2.37D-05 MaxDP=3.17D-04 DE=-2.79D-06 OVMax= 5.43D-04

 Cycle   8  Pass 0  IDiag  1:
 E= -93.1118728568442     Delta-E=       -0.000000474697 Rises=F Damp=F
 DIIS: error= 3.27D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -93.1118728568442     IErMin= 8 ErrMin= 3.27D-05
 ErrMax= 3.27D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-08 BMatP= 1.48D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.217D-03-0.329D-03 0.274D-02-0.116D-02-0.146D-01-0.297D-01
 Coeff-Com:  0.902D-01 0.953D+00
 Coeff:      0.217D-03-0.329D-03 0.274D-02-0.116D-02-0.146D-01-0.297D-01
 Coeff:      0.902D-01 0.953D+00
 Gap=     0.040 Goal=   None    Shift=    0.000
 Gap=     0.042 Goal=   None    Shift=    0.000
 RMSDP=4.73D-06 MaxDP=8.02D-05 DE=-4.75D-07 OVMax= 1.41D-04

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   9  Pass 1  IDiag  1:
 E= -93.1118057994157     Delta-E=        0.000067057429 Rises=F Damp=F
 DIIS: error= 3.32D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -93.1118057994157     IErMin= 1 ErrMin= 3.32D-05
 ErrMax= 3.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-08 BMatP= 7.75D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.040 Goal=   None    Shift=    0.000
 Gap=     0.042 Goal=   None    Shift=    0.000
 RMSDP=4.73D-06 MaxDP=8.02D-05 DE= 6.71D-05 OVMax= 9.26D-05

 Cycle  10  Pass 1  IDiag  1:
 E= -93.1118058194069     Delta-E=       -0.000000019991 Rises=F Damp=F
 DIIS: error= 3.07D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -93.1118058194069     IErMin= 2 ErrMin= 3.07D-06
 ErrMax= 3.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 7.75D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.209D-01 0.102D+01
 Coeff:     -0.209D-01 0.102D+01
 Gap=     0.040 Goal=   None    Shift=    0.000
 Gap=     0.042 Goal=   None    Shift=    0.000
 RMSDP=1.37D-06 MaxDP=1.38D-05 DE=-2.00D-08 OVMax= 1.64D-05

 Cycle  11  Pass 1  IDiag  1:
 E= -93.1118058196357     Delta-E=       -0.000000000229 Rises=F Damp=F
 DIIS: error= 3.60D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -93.1118058196357     IErMin= 2 ErrMin= 3.07D-06
 ErrMax= 3.60D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.89D-10 BMatP= 1.13D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.151D-01 0.429D+00 0.586D+00
 Coeff:     -0.151D-01 0.429D+00 0.586D+00
 Gap=     0.040 Goal=   None    Shift=    0.000
 Gap=     0.042 Goal=   None    Shift=    0.000
 RMSDP=6.85D-07 MaxDP=7.97D-06 DE=-2.29D-10 OVMax= 1.37D-05

 Cycle  12  Pass 1  IDiag  1:
 E= -93.1118058197343     Delta-E=       -0.000000000099 Rises=F Damp=F
 DIIS: error= 2.68D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -93.1118058197343     IErMin= 4 ErrMin= 2.68D-06
 ErrMax= 2.68D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-10 BMatP= 6.89D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.893D-02 0.113D+00 0.416D+00 0.480D+00
 Coeff:     -0.893D-02 0.113D+00 0.416D+00 0.480D+00
 Gap=     0.040 Goal=   None    Shift=    0.000
 Gap=     0.042 Goal=   None    Shift=    0.000
 RMSDP=2.76D-07 MaxDP=3.56D-06 DE=-9.86D-11 OVMax= 6.12D-06

 Cycle  13  Pass 1  IDiag  1:
 E= -93.1118058198367     Delta-E=       -0.000000000102 Rises=F Damp=F
 DIIS: error= 2.57D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -93.1118058198367     IErMin= 5 ErrMin= 2.57D-07
 ErrMax= 2.57D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-12 BMatP= 4.39D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.196D-02-0.403D-02 0.839D-01 0.155D+00 0.767D+00
 Coeff:     -0.196D-02-0.403D-02 0.839D-01 0.155D+00 0.767D+00
 Gap=     0.040 Goal=   None    Shift=    0.000
 Gap=     0.042 Goal=   None    Shift=    0.000
 RMSDP=5.67D-08 MaxDP=7.05D-07 DE=-1.02D-10 OVMax= 8.29D-07

 Cycle  14  Pass 1  IDiag  1:
 E= -93.1118058198387     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 8.97D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -93.1118058198387     IErMin= 6 ErrMin= 8.97D-08
 ErrMax= 8.97D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.02D-13 BMatP= 7.45D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.416D-03-0.137D-01-0.895D-02 0.721D-02 0.305D+00 0.710D+00
 Coeff:      0.416D-03-0.137D-01-0.895D-02 0.721D-02 0.305D+00 0.710D+00
 Gap=     0.040 Goal=   None    Shift=    0.000
 Gap=     0.042 Goal=   None    Shift=    0.000
 RMSDP=1.85D-08 MaxDP=2.57D-07 DE=-1.92D-12 OVMax= 2.55D-07

 Cycle  15  Pass 1  IDiag  1:
 E= -93.1118058198388     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 6.98D-09 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -93.1118058198388     IErMin= 7 ErrMin= 6.98D-09
 ErrMax= 6.98D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-15 BMatP= 9.02D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.847D-05 0.168D-02-0.920D-03-0.452D-02-0.476D-01-0.720D-01
 Coeff-Com:  0.112D+01
 Coeff:     -0.847D-05 0.168D-02-0.920D-03-0.452D-02-0.476D-01-0.720D-01
 Coeff:      0.112D+01
 Gap=     0.040 Goal=   None    Shift=    0.000
 Gap=     0.042 Goal=   None    Shift=    0.000
 RMSDP=2.54D-09 MaxDP=3.23D-08 DE=-1.14D-13 OVMax= 5.68D-08

 SCF Done:  E(UB97D) =  -93.1118058198     A.U. after   15 cycles
            NFock= 15  Conv=0.25D-08     -V/T= 2.0008
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0066 S= 1.0022
 <L.S>= 0.000000000000E+00
 KE= 9.304159210560D+01 PE=-2.652646104531D+02 EE= 5.531970407761D+01
 Annihilation of the first spin contaminant:
 S**2 before annihilation     2.0066,   after     2.0000
 Leave Link  502 at Thu Mar 17 13:22:11 2016, MaxMem=   524288000 cpu:         1.4
 (Enter /mnt/data/applications/G09/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (SG) (SG) (SG) (SG) (PI) (SG) (PI) (PI)
       Virtual   (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG)
                 (SG) (?A) (?A) (?A) (PI) (PI) (DLTA) (DLTA) (PI)
                 (PI) (SG) (SG) (SG) (SG)
 Beta  Orbitals:
       Occupied  (SG) (SG) (SG) (SG) (PI) (SG)
       Virtual   (PI) (?A) (?A) (SG) (SG) (?A) (?A) (SG) (SG) (PI)
                 (PI) (SG) (SG) (?B) (PI) (?B) (?B) (PI) (DLTA)
                 (DLTA) (PI) (PI) (?B) (SG) (SG) (SG)
 Unable to determine electronic state:  partially filled degenerate orbitals.
 Alpha  occ. eigenvalues --  -14.04149  -9.97069  -0.90194  -0.55585  -0.38917
 Alpha  occ. eigenvalues --   -0.35206  -0.34940  -0.07455
 Alpha virt. eigenvalues --   -0.03495   0.05540   0.25220   0.46263   0.47993
 Alpha virt. eigenvalues --    0.59336   0.63474   0.69033   0.71304   0.75771
 Alpha virt. eigenvalues --    1.01372   1.36743   1.38076   1.38810   1.39586
 Alpha virt. eigenvalues --    1.42821   1.81227   1.81777   2.41388   2.44578
 Alpha virt. eigenvalues --    2.48765   2.85844   3.72954   3.98425
  Beta  occ. eigenvalues --  -14.03197  -9.96572  -0.83664  -0.52297  -0.31763
  Beta  occ. eigenvalues --   -0.31155
  Beta virt. eigenvalues --   -0.26992  -0.00473   0.03639   0.07609   0.24248
  Beta virt. eigenvalues --    0.48577   0.48818   0.60408   0.64394   0.72779
  Beta virt. eigenvalues --    0.74784   0.78607   1.03841   1.38764   1.45053
  Beta virt. eigenvalues --    1.47306   1.48661   1.49181   1.91001   1.92435
  Beta virt. eigenvalues --    2.46741   2.50840   2.53968   2.89425   3.78393
  Beta virt. eigenvalues --    4.05263
          Condensed to atoms (all electrons):
               1          2          3
     1  C    5.313091   0.289088   0.339476
     2  N    0.289088   7.055688  -0.038570
     3  H    0.339476  -0.038570   0.451233
          Atomic-Atomic Spin Densities.
               1          2          3
     1  C    1.364722  -0.316789  -0.011690
     2  N   -0.316789   1.346439   0.003351
     3  H   -0.011690   0.003351  -0.060905
 Mulliken charges and spin densities:
               1          2
     1  C    0.058345   1.036243
     2  N   -0.306206   1.033001
     3  H    0.247861  -0.069244
 Sum of Mulliken charges =   0.00000   2.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.306206   0.966999
     2  N   -0.306206   1.033001
 Electronic spatial extent (au):  <R**2>=             49.9398
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              0.0000    Z=             -2.4166  Tot=              2.4166
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -11.3580   YY=            -11.3851   ZZ=            -10.7535
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -0.1924   YY=             -0.2196   ZZ=              0.4120
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              0.0000  ZZZ=             -6.4376  XYY=              0.0000
  XXY=              0.0000  XXZ=              0.0136  XZZ=              0.0000  YZZ=              0.0000
  YYZ=              0.5620  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=            -10.2386 YYYY=            -10.5610 ZZZZ=            -37.2223 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -3.4665 XXZZ=             -8.9738 YYZZ=             -9.7319
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 2.379150845009D+01 E-N=-2.652646103194D+02  KE= 9.304159210560D+01
 Symmetry A1   KE= 8.687037838448D+01
 Symmetry A2   KE= 5.468829596859D-35
 Symmetry B1   KE= 2.872839221989D+00
 Symmetry B2   KE= 3.298374499135D+00
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.04059      22.81691       8.14164       7.61090
     2  N(14)              0.07320      11.82489       4.21942       3.94436
     3  H(1)              -0.02173     -48.57616     -17.33318     -16.20326
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom       -0.715425      1.259776     -0.544351
     2   Atom       -1.208314      2.378628     -1.170314
     3   Atom       -0.099916     -0.012646      0.112562
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000000      0.000000      0.000000
     2   Atom        0.000000      0.000000      0.000000
     3   Atom        0.000000      0.000000      0.000000
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.7154   -96.003   -34.256   -32.023  1.0000  0.0000  0.0000
     1 C(13)  Bbb    -0.5444   -73.047   -26.065   -24.366  0.0000  0.0000  1.0000
              Bcc     1.2598   169.050    60.321    56.389  0.0000  1.0000  0.0000
 
              Baa    -1.2083   -46.602   -16.629   -15.545  1.0000  0.0000  0.0000
     2 N(14)  Bbb    -1.1703   -45.136   -16.106   -15.056  0.0000  0.0000  1.0000
              Bcc     2.3786    91.738    32.735    30.601  0.0000  1.0000  0.0000
 
              Baa    -0.0999   -53.311   -19.023   -17.783  1.0000  0.0000  0.0000
     3 H(1)   Bbb    -0.0126    -6.747    -2.408    -2.251  0.0000  1.0000  0.0000
              Bcc     0.1126    60.058    21.430    20.033  0.0000  0.0000  1.0000
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Mar 17 13:22:12 2016, MaxMem=   524288000 cpu:         0.9
 (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 13:22:12 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 13:22:12 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 13:22:12 2016, MaxMem=   524288000 cpu:         0.8
 (Enter /mnt/data/applications/G09/g09/l716.exe)
 Dipole        = 0.00000000D+00 0.00000000D+00-9.50760214D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.313517324    0.000000000    0.000000000
      2        7           0.314834382    0.000000000    0.000000000
      3        1          -0.001317058    0.000000000    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.314834382 RMS     0.148104893
 Leave Link  716 at Thu Mar 17 13:22:12 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     0.314834382 RMS     0.157418568
 Search for a local minimum.
 Step number   1 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .15742D+00 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 The second derivative matrix:
                          R1        R2        A1        A2
           R1           1.27794
           R2           0.00000   0.37357
           A1           0.00000   0.00000   0.00513
           A2           0.00000   0.00000   0.00000   0.00513
 ITU=  0
     Eigenvalues ---    0.00513   0.00513   0.37357   1.27794
 RFO step:  Lambda=-7.33563510D-02 EMin= 5.12619801D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.08225780 RMS(Int)=  0.01649374
 Iteration  2 RMS(Cart)=  0.01346709 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ITry= 1 IFail=0 DXMaxC= 1.56D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 ClnCor:  largest displacement from symmetrization is 8.68D-15 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.19208   0.31483   0.00000   0.23299   0.23299   2.42507
    R2        2.02012   0.00132   0.00000   0.00295   0.00295   2.02306
    A1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    A2        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
         Item               Value     Threshold  Converged?
 Maximum Force            0.314834     0.000450     NO 
 RMS     Force            0.157419     0.000300     NO 
 Maximum Displacement     0.156307     0.001800     NO 
 RMS     Displacement     0.095724     0.001200     NO 
 Predicted change in Energy=-3.866950D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar 17 13:22:12 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        0.284332    1.257521    0.000000
      2          7           0        1.567624    1.257521    0.000000
      3          1           0       -0.786227    1.257521    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  C    0.000000
     2  N    1.283292   0.000000
     3  H    1.070559   2.353851   0.000000
 Stoichiometry    CHN(3)
 Framework group  C*V[C*(HCN)]
 Deg. of freedom     2
 Full point group                 C*V     NOp   4
 RotChk:  IX=0 Diff= 0.00D+00
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000   -0.565177
      2          7           0        0.000000    0.000000    0.718114
      3          1           0        0.000000    0.000000   -1.635737
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000     37.0156475     37.0156475
 Leave Link  202 at Thu Mar 17 13:22:12 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    18 symmetry adapted cartesian basis functions of A1  symmetry.
 There are     2 symmetry adapted cartesian basis functions of A2  symmetry.
 There are     6 symmetry adapted cartesian basis functions of B1  symmetry.
 There are     6 symmetry adapted cartesian basis functions of B2  symmetry.
 There are    18 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     6 symmetry adapted basis functions of B1  symmetry.
 There are     6 symmetry adapted basis functions of B2  symmetry.
    32 basis functions,    60 primitive gaussians,    32 cartesian basis functions
     8 alpha electrons        6 beta electrons
       nuclear repulsion energy        21.8585808704 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=    3 NActive=    3 NUniq=    3 SFac= 1.00D+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=       -0.0004796730 Hartrees.
 Nuclear repulsion after empirical dispersion term =       21.8581011975 Hartrees.
 Leave Link  301 at Thu Mar 17 13:22:12 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.
 NBasis=    32 RedAO= T EigKep=  9.11D-03  NBF=    18     2     6     6
 NBsUse=    32 1.00D-06 EigRej= -1.00D+00 NBFU=    18     2     6     6
 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=    32    32    32    32    32 MxSgAt=     3 MxSgA2=     3.
 Leave Link  302 at Thu Mar 17 13:22:12 2016, MaxMem=   524288000 cpu:         0.6
 (Enter /mnt/data/applications/G09/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar 17 13:22:12 2016, MaxMem=   524288000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l401.exe)
 Initial guess from the checkpoint file:  "HCN_T.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:
 Alpha Orbitals:
       Occupied  (SG) (SG) (SG) (SG) (PI) (SG) (PI) (?A)
       Virtual   (?B) (?B) (?B) (?B) (SG) (SG) (?B) (?B) (SG) (SG)
                 (SG) (SG) (SG) (?B) (?B) (?A) (?A) (?A) (?A) (?A)
                 (?A) (?A) (?A) (?A)
 Beta  Orbitals:
       Occupied  (SG) (SG) (SG) (SG) (?A) (SG)
       Virtual   (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (SG)
                 (SG) (SG) (SG) (?B) (?B) (?A) (?A) (?A) (?A) (PI)
                 (?A) (?A) (?A) (?A) (?A) (PI)
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0068 S= 1.0023
 Generating alternative initial guess.
 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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= -93.0832647703819    
 Leave Link  401 at Thu Mar 17 13:22:13 2016, MaxMem=   524288000 cpu:         0.7
 (Enter /mnt/data/applications/G09/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 Keep J ints in memory in symmetry-blocked form, NReq=1023928.
 IVT=       22096 IEndB=       22096 NGot=   524288000 MDV=   524223145
 LenX=   524223145 LenY=   524221680
 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=    528 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= -93.1430544000336    
 DIIS: error= 1.09D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -93.1430544000336     IErMin= 1 ErrMin= 1.09D-02
 ErrMax= 1.09D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-02 BMatP= 2.14D-02
 IDIUse=3 WtCom= 8.91D-01 WtEn= 1.09D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=1.75D-02 MaxDP=2.45D-01              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -93.1094087072408     Delta-E=        0.033645692793 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 1.86D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -93.1430544000336     IErMin= 1 ErrMin= 1.09D-02
 ErrMax= 1.86D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.79D-02 BMatP= 2.14D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.686D+00 0.314D+00
 Coeff:      0.686D+00 0.314D+00
 Gap=     0.977 Goal=   None    Shift=    0.000
 Gap=     0.108 Goal=   None    Shift=    0.000
 RMSDP=5.22D-02 MaxDP=1.04D+00 DE= 3.36D-02 OVMax= 5.91D-02

 Cycle   3  Pass 0  IDiag  1:
 E= -93.1460704850276     Delta-E=       -0.036661777787 Rises=F Damp=F
 DIIS: error= 1.48D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -93.1460704850276     IErMin= 1 ErrMin= 1.09D-02
 ErrMax= 1.48D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.05D-02 BMatP= 2.14D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.325D+00 0.203D+00 0.472D+00
 Coeff:      0.325D+00 0.203D+00 0.472D+00
 Gap=     0.026 Goal=   None    Shift=    0.000
 Gap=     0.039 Goal=   None    Shift=    0.000
 RMSDP=2.79D-03 MaxDP=3.48D-02 DE=-3.67D-02 OVMax= 5.92D-02

 Cycle   4  Pass 0  IDiag  1:
 E= -93.1496646810254     Delta-E=       -0.003594195998 Rises=F Damp=F
 DIIS: error= 1.13D-02 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -93.1496646810254     IErMin= 1 ErrMin= 1.09D-02
 ErrMax= 1.13D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.94D-03 BMatP= 2.05D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.120D+00 0.949D-01 0.326D+00 0.459D+00
 Coeff:      0.120D+00 0.949D-01 0.326D+00 0.459D+00
 Gap=     0.033 Goal=   None    Shift=    0.000
 Gap=     0.042 Goal=   None    Shift=    0.000
 RMSDP=1.34D-03 MaxDP=1.93D-02 DE=-3.59D-03 OVMax= 3.56D-02

 Cycle   5  Pass 0  IDiag  1:
 E= -93.1512722618021     Delta-E=       -0.001607580777 Rises=F Damp=F
 DIIS: error= 4.04D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -93.1512722618021     IErMin= 5 ErrMin= 4.04D-03
 ErrMax= 4.04D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.95D-04 BMatP= 6.94D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.316D-02 0.911D-02 0.673D-02 0.248D+00 0.733D+00
 Coeff:      0.316D-02 0.911D-02 0.673D-02 0.248D+00 0.733D+00
 Gap=     0.038 Goal=   None    Shift=    0.000
 Gap=     0.045 Goal=   None    Shift=    0.000
 RMSDP=4.72D-04 MaxDP=5.97D-03 DE=-1.61D-03 OVMax= 1.06D-02

 Cycle   6  Pass 0  IDiag  1:
 E= -93.1515334210542     Delta-E=       -0.000261159252 Rises=F Damp=F
 DIIS: error= 4.25D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -93.1515334210542     IErMin= 6 ErrMin= 4.25D-04
 ErrMax= 4.25D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.63D-05 BMatP= 9.95D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.108D-02-0.266D-02-0.434D-01-0.545D-01 0.704D-01 0.103D+01
 Coeff:     -0.108D-02-0.266D-02-0.434D-01-0.545D-01 0.704D-01 0.103D+01
 Gap=     0.039 Goal=   None    Shift=    0.000
 Gap=     0.046 Goal=   None    Shift=    0.000
 RMSDP=1.08D-04 MaxDP=1.54D-03 DE=-2.61D-04 OVMax= 1.58D-03

 Cycle   7  Pass 0  IDiag  1:
 E= -93.1515418589087     Delta-E=       -0.000008437855 Rises=F Damp=F
 DIIS: error= 1.33D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -93.1515418589087     IErMin= 7 ErrMin= 1.33D-04
 ErrMax= 1.33D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.65D-07 BMatP= 2.63D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.594D-04-0.446D-04-0.128D-02-0.570D-02 0.112D-01 0.113D+00
 Coeff-Com:  0.883D+00
 Coeff:      0.594D-04-0.446D-04-0.128D-02-0.570D-02 0.112D-01 0.113D+00
 Coeff:      0.883D+00
 Gap=     0.039 Goal=   None    Shift=    0.000
 Gap=     0.046 Goal=   None    Shift=    0.000
 RMSDP=2.02D-05 MaxDP=3.24D-04 DE=-8.44D-06 OVMax= 6.32D-04

 Cycle   8  Pass 0  IDiag  1:
 E= -93.1515422247157     Delta-E=       -0.000000365807 Rises=F Damp=F
 DIIS: error= 4.96D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -93.1515422247157     IErMin= 8 ErrMin= 4.96D-05
 ErrMax= 4.96D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.12D-08 BMatP= 6.65D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.123D-03 0.128D-03 0.374D-02 0.688D-02-0.866D-02-0.113D+00
 Coeff-Com: -0.190D+00 0.130D+01
 Coeff:      0.123D-03 0.128D-03 0.374D-02 0.688D-02-0.866D-02-0.113D+00
 Coeff:     -0.190D+00 0.130D+01
 Gap=     0.039 Goal=   None    Shift=    0.000
 Gap=     0.046 Goal=   None    Shift=    0.000
 RMSDP=1.42D-05 MaxDP=2.45D-04 DE=-3.66D-07 OVMax= 4.82D-04

 Cycle   9  Pass 0  IDiag  1:
 E= -93.1515423353921     Delta-E=       -0.000000110676 Rises=F Damp=F
 DIIS: error= 1.73D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -93.1515423353921     IErMin= 9 ErrMin= 1.73D-05
 ErrMax= 1.73D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.93D-09 BMatP= 7.12D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.186D-04-0.209D-04 0.893D-04 0.105D-03-0.172D-02-0.148D-01
 Coeff-Com: -0.147D+00-0.901D-01 0.125D+01
 Coeff:     -0.186D-04-0.209D-04 0.893D-04 0.105D-03-0.172D-02-0.148D-01
 Coeff:     -0.147D+00-0.901D-01 0.125D+01
 Gap=     0.039 Goal=   None    Shift=    0.000
 Gap=     0.046 Goal=   None    Shift=    0.000
 RMSDP=6.81D-06 MaxDP=1.19D-04 DE=-1.11D-07 OVMax= 2.18D-04

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle  10  Pass 1  IDiag  1:
 E= -93.1515108429972     Delta-E=        0.000031492395 Rises=F Damp=F
 DIIS: error= 2.80D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -93.1515108429972     IErMin= 1 ErrMin= 2.80D-05
 ErrMax= 2.80D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.37D-08 BMatP= 4.37D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.039 Goal=   None    Shift=    0.000
 Gap=     0.046 Goal=   None    Shift=    0.000
 RMSDP=6.81D-06 MaxDP=1.19D-04 DE= 3.15D-05 OVMax= 7.60D-05

 Cycle  11  Pass 1  IDiag  1:
 E= -93.1515108544641     Delta-E=       -0.000000011467 Rises=F Damp=F
 DIIS: error= 9.86D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -93.1515108544641     IErMin= 2 ErrMin= 9.86D-06
 ErrMax= 9.86D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.32D-09 BMatP= 4.37D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.709D-01 0.929D+00
 Coeff:      0.709D-01 0.929D+00
 Gap=     0.039 Goal=   None    Shift=    0.000
 Gap=     0.046 Goal=   None    Shift=    0.000
 RMSDP=2.56D-06 MaxDP=4.00D-05 DE=-1.15D-08 OVMax= 7.75D-05

 Cycle  12  Pass 1  IDiag  1:
 E= -93.1515108511135     Delta-E=        0.000000003351 Rises=F Damp=F
 DIIS: error= 1.96D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -93.1515108544641     IErMin= 2 ErrMin= 9.86D-06
 ErrMax= 1.96D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.76D-08 BMatP= 3.32D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.191D-01 0.721D+00 0.298D+00
 Coeff:     -0.191D-01 0.721D+00 0.298D+00
 Gap=     0.039 Goal=   None    Shift=    0.000
 Gap=     0.046 Goal=   None    Shift=    0.000
 RMSDP=1.65D-06 MaxDP=2.35D-05 DE= 3.35D-09 OVMax= 4.55D-05

 Cycle  13  Pass 1  IDiag  1:
 E= -93.1515108558242     Delta-E=       -0.000000004711 Rises=F Damp=F
 DIIS: error= 1.08D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -93.1515108558242     IErMin= 4 ErrMin= 1.08D-06
 ErrMax= 1.08D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.00D-11 BMatP= 3.32D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.146D-01 0.567D-01 0.386D-01 0.919D+00
 Coeff:     -0.146D-01 0.567D-01 0.386D-01 0.919D+00
 Gap=     0.039 Goal=   None    Shift=    0.000
 Gap=     0.046 Goal=   None    Shift=    0.000
 RMSDP=3.25D-07 MaxDP=5.16D-06 DE=-4.71D-09 OVMax= 9.49D-06

 Cycle  14  Pass 1  IDiag  1:
 E= -93.1515108559082     Delta-E=       -0.000000000084 Rises=F Damp=F
 DIIS: error= 7.93D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -93.1515108559082     IErMin= 5 ErrMin= 7.93D-07
 ErrMax= 7.93D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.42D-11 BMatP= 9.00D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.544D-02-0.144D+00-0.446D-01-0.383D-01 0.122D+01
 Coeff:      0.544D-02-0.144D+00-0.446D-01-0.383D-01 0.122D+01
 Gap=     0.039 Goal=   None    Shift=    0.000
 Gap=     0.046 Goal=   None    Shift=    0.000
 RMSDP=2.66D-07 MaxDP=4.28D-06 DE=-8.40D-11 OVMax= 8.04D-06

 Cycle  15  Pass 1  IDiag  1:
 E= -93.1515108559403     Delta-E=       -0.000000000032 Rises=F Damp=F
 DIIS: error= 1.93D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -93.1515108559403     IErMin= 6 ErrMin= 1.93D-07
 ErrMax= 1.93D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.56D-12 BMatP= 2.42D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.351D-02-0.552D-01-0.198D-01-0.171D+00 0.428D+00 0.815D+00
 Coeff:      0.351D-02-0.552D-01-0.198D-01-0.171D+00 0.428D+00 0.815D+00
 Gap=     0.039 Goal=   None    Shift=    0.000
 Gap=     0.046 Goal=   None    Shift=    0.000
 RMSDP=8.64D-08 MaxDP=1.46D-06 DE=-3.21D-11 OVMax= 2.47D-06

 Cycle  16  Pass 1  IDiag  1:
 E= -93.1515108559437     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 9.20D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -93.1515108559437     IErMin= 7 ErrMin= 9.20D-08
 ErrMax= 9.20D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.22D-13 BMatP= 4.56D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.907D-04 0.778D-02-0.592D-03-0.181D-01-0.780D-01 0.129D+00
 Coeff-Com:  0.960D+00
 Coeff:      0.907D-04 0.778D-02-0.592D-03-0.181D-01-0.780D-01 0.129D+00
 Coeff:      0.960D+00
 Gap=     0.039 Goal=   None    Shift=    0.000
 Gap=     0.046 Goal=   None    Shift=    0.000
 RMSDP=2.09D-08 MaxDP=3.77D-07 DE=-3.40D-12 OVMax= 7.05D-07

 Cycle  17  Pass 1  IDiag  1:
 E= -93.1515108559438     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 1.32D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -93.1515108559438     IErMin= 8 ErrMin= 1.32D-08
 ErrMax= 1.32D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.67D-15 BMatP= 3.22D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.815D-04 0.163D-02 0.916D-03 0.216D-02-0.152D-01-0.101D-01
 Coeff-Com:  0.448D-01 0.976D+00
 Coeff:     -0.815D-04 0.163D-02 0.916D-03 0.216D-02-0.152D-01-0.101D-01
 Coeff:      0.448D-01 0.976D+00
 Gap=     0.039 Goal=   None    Shift=    0.000
 Gap=     0.046 Goal=   None    Shift=    0.000
 RMSDP=1.92D-09 MaxDP=3.36D-08 DE=-1.28D-13 OVMax= 6.40D-08

 SCF Done:  E(UB97D) =  -93.1515108559     A.U. after   17 cycles
            NFock= 17  Conv=0.19D-08     -V/T= 2.0065
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0068 S= 1.0023
 <L.S>= 0.000000000000E+00
 KE= 9.255338106319D+01 PE=-2.611176007127D+02 EE= 5.355460759607D+01
 Annihilation of the first spin contaminant:
 S**2 before annihilation     2.0068,   after     2.0000
 Leave Link  502 at Thu Mar 17 13:22:13 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 13:22:13 2016, MaxMem=   524288000 cpu:         0.5
 (Enter /mnt/data/applications/G09/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar 17 13:22:13 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 13:22:14 2016, MaxMem=   524288000 cpu:         0.7
 (Enter /mnt/data/applications/G09/g09/l716.exe)
 Dipole        = 0.00000000D+00 0.00000000D+00-9.52530902D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.052531474    0.000000000    0.000000000
      2        7           0.056091230    0.000000000    0.000000000
      3        1          -0.003559756    0.000000000    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.056091230 RMS     0.025643829
 Leave Link  716 at Thu Mar 17 13:22:14 2016, MaxMem=   524288000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.056091230 RMS     0.028102037
 Search for a local minimum.
 Step number   2 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .28102D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -3.97D-02 DEPred=-3.87D-02 R= 1.03D+00
 TightC=F SS=  1.41D+00  RLast= 2.33D-01 DXNew= 5.0454D-01 6.9902D-01
 Trust test= 1.03D+00 RLast= 2.33D-01 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        A1        A2
           R1           1.11073
           R2          -0.01435   0.37363
           A1           0.00000   0.00000   0.00513
           A2           0.00000   0.00000   0.00000   0.00513
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00513   0.00513   0.37335   1.11101
 RFO step:  Lambda=-6.58752449D-05 EMin= 5.12619801D-03
 Quartic linear search produced a step of  0.38285.
 Iteration  1 RMS(Cart)=  0.03973119 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ITry= 1 IFail=0 DXMaxC= 6.43D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 ClnCor:  largest displacement from symmetrization is 2.22D-16 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.42507   0.05609   0.08920   0.00012   0.08931   2.51438
    R2        2.02306   0.00356   0.00113   0.01328   0.01441   2.03747
    A1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    A2        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
         Item               Value     Threshold  Converged?
 Maximum Force            0.056091     0.000450     NO 
 RMS     Force            0.028102     0.000300     NO 
 Maximum Displacement     0.064345     0.001800     NO 
 RMS     Displacement     0.039731     0.001200     NO 
 Predicted change in Energy=-6.105864D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar 17 13:22:14 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        0.271120    1.257521    0.000000
      2          7           0        1.601674    1.257521    0.000000
      3          1           0       -0.807064    1.257521    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  C    0.000000
     2  N    1.330555   0.000000
     3  H    1.078184   2.408738   0.000000
 Stoichiometry    CHN(3)
 Framework group  C*V[C*(HCN)]
 Deg. of freedom     2
 Full point group                 C*V     NOp   4
 RotChk:  IX=0 Diff= 0.00D+00
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000   -0.588264
      2          7           0        0.000000    0.000000    0.742290
      3          1           0        0.000000    0.000000   -1.666448
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000     34.6968210     34.6968210
 Leave Link  202 at Thu Mar 17 13:22:14 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    18 symmetry adapted cartesian basis functions of A1  symmetry.
 There are     2 symmetry adapted cartesian basis functions of A2  symmetry.
 There are     6 symmetry adapted cartesian basis functions of B1  symmetry.
 There are     6 symmetry adapted cartesian basis functions of B2  symmetry.
 There are    18 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     6 symmetry adapted basis functions of B1  symmetry.
 There are     6 symmetry adapted basis functions of B2  symmetry.
    32 basis functions,    60 primitive gaussians,    32 cartesian basis functions
     8 alpha electrons        6 beta electrons
       nuclear repulsion energy        21.1865544018 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=    3 NActive=    3 NUniq=    3 SFac= 1.00D+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=       -0.0005333837 Hartrees.
 Nuclear repulsion after empirical dispersion term =       21.1860210182 Hartrees.
 Leave Link  301 at Thu Mar 17 13:22:14 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.
 NBasis=    32 RedAO= T EigKep=  1.07D-02  NBF=    18     2     6     6
 NBsUse=    32 1.00D-06 EigRej= -1.00D+00 NBFU=    18     2     6     6
 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=    32    32    32    32    32 MxSgAt=     3 MxSgA2=     3.
 Leave Link  302 at Thu Mar 17 13:22:14 2016, MaxMem=   524288000 cpu:         0.6
 (Enter /mnt/data/applications/G09/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar 17 13:22:14 2016, MaxMem=   524288000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l401.exe)
 Initial guess from the checkpoint file:  "HCN_T.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:
 Alpha Orbitals:
       Occupied  (SG) (SG) (SG) (SG) (SG) (PI) (PI) (?A)
       Virtual   (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (SG)
                 (SG) (SG) (SG) (?B) (?B) (?A) (?A) (?A) (?A) (?A)
                 (?A) (?A) (?A) (?A)
 Beta  Orbitals:
       Occupied  (SG) (SG) (SG) (SG) (SG) (?A)
       Virtual   (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (SG)
                 (SG) (SG) (SG) (?B) (?B) (?A) (?A) (?A) (?A) (PI)
                 (?A) (?A) (?A) (?A) (?A) (PI)
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0069 S= 1.0023
 Generating alternative initial guess.
 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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= -93.0832829467769    
 Leave Link  401 at Thu Mar 17 13:22:14 2016, MaxMem=   524288000 cpu:         0.7
 (Enter /mnt/data/applications/G09/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 Keep J ints in memory in symmetry-blocked form, NReq=1023928.
 IVT=       22096 IEndB=       22096 NGot=   524288000 MDV=   524223145
 LenX=   524223145 LenY=   524221680
 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=    528 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= -93.1528197607317    
 DIIS: error= 3.52D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -93.1528197607317     IErMin= 1 ErrMin= 3.52D-03
 ErrMax= 3.52D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-03 BMatP= 2.46D-03
 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.52D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.982 Goal=   None    Shift=    0.000
 Gap=     0.113 Goal=   None    Shift=    0.000
 GapD=    0.113 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1.
 RMSDP=1.81D-03 MaxDP=1.32D-02              OVMax= 1.80D-02

 Cycle   2  Pass 0  IDiag  1:
 E= -93.1536618759403     Delta-E=       -0.000842115209 Rises=F Damp=F
 DIIS: error= 2.07D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -93.1536618759403     IErMin= 2 ErrMin= 2.07D-03
 ErrMax= 2.07D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-04 BMatP= 2.46D-03
 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.07D-02
 Coeff-Com:  0.272D+00 0.728D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.267D+00 0.733D+00
 Gap=     0.039 Goal=   None    Shift=    0.000
 Gap=     0.046 Goal=   None    Shift=    0.000
 RMSDP=7.09D-04 MaxDP=8.69D-03 DE=-8.42D-04 OVMax= 1.35D-02

 Cycle   3  Pass 0  IDiag  1:
 E= -93.1535880773482     Delta-E=        0.000073798592 Rises=F Damp=F
 DIIS: error= 3.86D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -93.1536618759403     IErMin= 2 ErrMin= 2.07D-03
 ErrMax= 3.86D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.47D-04 BMatP= 5.85D-04
 IDIUse=3 WtCom= 1.39D-01 WtEn= 8.61D-01
 Coeff-Com:  0.924D-01 0.531D+00 0.376D+00
 Coeff-En:   0.000D+00 0.583D+00 0.417D+00
 Coeff:      0.128D-01 0.576D+00 0.412D+00
 Gap=     0.039 Goal=   None    Shift=    0.000
 Gap=     0.046 Goal=   None    Shift=    0.000
 RMSDP=4.63D-04 MaxDP=6.66D-03 DE= 7.38D-05 OVMax= 1.22D-02

 Cycle   4  Pass 0  IDiag  1:
 E= -93.1537743579683     Delta-E=       -0.000186280620 Rises=F Damp=F
 DIIS: error= 1.46D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -93.1537743579683     IErMin= 4 ErrMin= 1.46D-03
 ErrMax= 1.46D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-04 BMatP= 5.85D-04
 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.46D-02
 Coeff-Com:  0.553D-02 0.263D+00 0.291D+00 0.440D+00
 Coeff-En:   0.000D+00 0.000D+00 0.181D+00 0.819D+00
 Coeff:      0.545D-02 0.259D+00 0.290D+00 0.445D+00
 Gap=     0.039 Goal=   None    Shift=    0.000
 Gap=     0.046 Goal=   None    Shift=    0.000
 RMSDP=1.71D-04 MaxDP=2.03D-03 DE=-1.86D-04 OVMax= 3.46D-03

 Cycle   5  Pass 0  IDiag  1:
 E= -93.1538127367219     Delta-E=       -0.000038378754 Rises=F Damp=F
 DIIS: error= 3.72D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -93.1538127367219     IErMin= 5 ErrMin= 3.72D-05
 ErrMax= 3.72D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-07 BMatP= 1.41D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.928D-03 0.282D-01 0.387D-01 0.807D-01 0.853D+00
 Coeff:     -0.928D-03 0.282D-01 0.387D-01 0.807D-01 0.853D+00
 Gap=     0.039 Goal=   None    Shift=    0.000
 Gap=     0.046 Goal=   None    Shift=    0.000
 RMSDP=9.22D-06 MaxDP=1.18D-04 DE=-3.84D-05 OVMax= 1.32D-04

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   6  Pass 1  IDiag  1:
 E= -93.1537787758975     Delta-E=        0.000033960824 Rises=F Damp=F
 DIIS: error= 2.45D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -93.1537787758975     IErMin= 1 ErrMin= 2.45D-05
 ErrMax= 2.45D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-08 BMatP= 3.39D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.039 Goal=   None    Shift=    0.000
 Gap=     0.046 Goal=   None    Shift=    0.000
 RMSDP=9.22D-06 MaxDP=1.18D-04 DE= 3.40D-05 OVMax= 6.69D-05

 Cycle   7  Pass 1  IDiag  1:
 E= -93.1537787781304     Delta-E=       -0.000000002233 Rises=F Damp=F
 DIIS: error= 2.22D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -93.1537787781304     IErMin= 2 ErrMin= 2.22D-05
 ErrMax= 2.22D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-08 BMatP= 3.39D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.445D+00 0.555D+00
 Coeff:      0.445D+00 0.555D+00
 Gap=     0.039 Goal=   None    Shift=    0.000
 Gap=     0.046 Goal=   None    Shift=    0.000
 RMSDP=4.42D-06 MaxDP=6.24D-05 DE=-2.23D-09 OVMax= 1.11D-04

 Cycle   8  Pass 1  IDiag  1:
 E= -93.1537787749222     Delta-E=        0.000000003208 Rises=F Damp=F
 DIIS: error= 2.73D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -93.1537787781304     IErMin= 2 ErrMin= 2.22D-05
 ErrMax= 2.73D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-08 BMatP= 2.58D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.694D-02 0.552D+00 0.455D+00
 Coeff:     -0.694D-02 0.552D+00 0.455D+00
 Gap=     0.039 Goal=   None    Shift=    0.000
 Gap=     0.046 Goal=   None    Shift=    0.000
 RMSDP=2.38D-06 MaxDP=3.39D-05 DE= 3.21D-09 OVMax= 6.46D-05

 Cycle   9  Pass 1  IDiag  1:
 E= -93.1537787850796     Delta-E=       -0.000000010157 Rises=F Damp=F
 DIIS: error= 1.23D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -93.1537787850796     IErMin= 4 ErrMin= 1.23D-06
 ErrMax= 1.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-10 BMatP= 2.58D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.185D-01 0.223D+00 0.191D+00 0.604D+00
 Coeff:     -0.185D-01 0.223D+00 0.191D+00 0.604D+00
 Gap=     0.039 Goal=   None    Shift=    0.000
 Gap=     0.046 Goal=   None    Shift=    0.000
 RMSDP=2.53D-07 MaxDP=2.98D-06 DE=-1.02D-08 OVMax= 2.73D-06

 Cycle  10  Pass 1  IDiag  1:
 E= -93.1537787851241     Delta-E=       -0.000000000044 Rises=F Damp=F
 DIIS: error= 2.15D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -93.1537787851241     IErMin= 5 ErrMin= 2.15D-07
 ErrMax= 2.15D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-12 BMatP= 1.63D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.181D-02-0.260D-02-0.463D-02 0.955D-01 0.914D+00
 Coeff:     -0.181D-02-0.260D-02-0.463D-02 0.955D-01 0.914D+00
 Gap=     0.039 Goal=   None    Shift=    0.000
 Gap=     0.046 Goal=   None    Shift=    0.000
 RMSDP=4.34D-08 MaxDP=5.66D-07 DE=-4.45D-11 OVMax= 1.03D-06

 Cycle  11  Pass 1  IDiag  1:
 E= -93.1537787851253     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 6.66D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -93.1537787851253     IErMin= 6 ErrMin= 6.66D-08
 ErrMax= 6.66D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-13 BMatP= 3.29D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.457D-03-0.792D-02-0.638D-02-0.965D-02 0.109D+00 0.914D+00
 Coeff:      0.457D-03-0.792D-02-0.638D-02-0.965D-02 0.109D+00 0.914D+00
 Gap=     0.039 Goal=   None    Shift=    0.000
 Gap=     0.046 Goal=   None    Shift=    0.000
 RMSDP=1.25D-08 MaxDP=2.02D-07 DE=-1.17D-12 OVMax= 4.11D-07

 Cycle  12  Pass 1  IDiag  1:
 E= -93.1537787851254     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 2.17D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -93.1537787851254     IErMin= 7 ErrMin= 2.17D-08
 ErrMax= 2.17D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-14 BMatP= 1.37D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.197D-04 0.356D-02 0.312D-02-0.512D-02-0.119D+00-0.313D+00
 Coeff-Com:  0.143D+01
 Coeff:     -0.197D-04 0.356D-02 0.312D-02-0.512D-02-0.119D+00-0.313D+00
 Coeff:      0.143D+01
 Gap=     0.039 Goal=   None    Shift=    0.000
 Gap=     0.046 Goal=   None    Shift=    0.000
 RMSDP=1.02D-08 MaxDP=1.71D-07 DE=-1.28D-13 OVMax= 3.31D-07

 Cycle  13  Pass 1  IDiag  1:
 E= -93.1537787851254     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 8.90D-09 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -93.1537787851254     IErMin= 8 ErrMin= 8.90D-09
 ErrMax= 8.90D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-15 BMatP= 2.31D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.971D-04 0.138D-02 0.100D-02 0.306D-02-0.102D-01-0.141D+00
 Coeff-Com: -0.156D+00 0.130D+01
 Coeff:     -0.971D-04 0.138D-02 0.100D-02 0.306D-02-0.102D-01-0.141D+00
 Coeff:     -0.156D+00 0.130D+01
 Gap=     0.039 Goal=   None    Shift=    0.000
 Gap=     0.046 Goal=   None    Shift=    0.000
 RMSDP=4.71D-09 MaxDP=8.20D-08 DE=-4.26D-14 OVMax= 1.50D-07

 SCF Done:  E(UB97D) =  -93.1537787851     A.U. after   13 cycles
            NFock= 13  Conv=0.47D-08     -V/T= 2.0080
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0070 S= 1.0023
 <L.S>= 0.000000000000E+00
 KE= 9.240988111096D+01 PE=-2.596778667231D+02 EE= 5.292818580889D+01
 Annihilation of the first spin contaminant:
 S**2 before annihilation     2.0070,   after     2.0000
 Leave Link  502 at Thu Mar 17 13:22:14 2016, MaxMem=   524288000 cpu:         1.3
 (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 13:22:15 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 13:22:15 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 13:22:15 2016, MaxMem=   524288000 cpu:         0.7
 (Enter /mnt/data/applications/G09/g09/l716.exe)
 Dipole        = 0.00000000D+00 0.00000000D+00-9.50442780D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.001944603    0.000000000    0.000000000
      2        7          -0.002909515    0.000000000    0.000000000
      3        1           0.000964912    0.000000000    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002909515 RMS     0.001210042
 Leave Link  716 at Thu Mar 17 13:22:15 2016, MaxMem=   524288000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002909515 RMS     0.001532672
 Search for a local minimum.
 Step number   3 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .15327D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2    3
 DE= -2.27D-03 DEPred=-6.11D-04 R= 3.71D+00
 TightC=F SS=  1.41D+00  RLast= 9.05D-02 DXNew= 8.4853D-01 2.7141D-01
 Trust test= 3.71D+00 RLast= 9.05D-02 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        A1        A2
           R1           0.66219
           R2          -0.00987   0.37524
           A1           0.00000   0.00000   0.00513
           A2           0.00000   0.00000   0.00000   0.00513
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00513   0.00513   0.37490   0.66253
 RFO step:  Lambda=-1.59688802D-06 EMin= 5.12619801D-03
 Quartic linear search produced a step of -0.05900.
 Iteration  1 RMS(Cart)=  0.00286814 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ITry= 1 IFail=0 DXMaxC= 4.37D-03 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 ClnCor:  largest displacement from symmetrization is 2.22D-16 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.51438  -0.00291  -0.00527   0.00016  -0.00511   2.50927
    R2        2.03747  -0.00096  -0.00085  -0.00205  -0.00290   2.03457
    A1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    A2        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
         Item               Value     Threshold  Converged?
 Maximum Force            0.002910     0.000450     NO 
 RMS     Force            0.001533     0.000300     NO 
 Maximum Displacement     0.004375     0.001800     NO 
 RMS     Displacement     0.002868     0.001200     NO 
 Predicted change in Energy=-7.587612D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar 17 13:22:15 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        0.271510    1.257521    0.000000
      2          7           0        1.599359    1.257521    0.000000
      3          1           0       -0.805140    1.257521    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  C    0.000000
     2  N    1.327849   0.000000
     3  H    1.076650   2.404499   0.000000
 Stoichiometry    CHN(3)
 Framework group  C*V[C*(HCN)]
 Deg. of freedom     2
 Full point group                 C*V     NOp   4
 RotChk:  IX=0 Diff= 0.00D+00
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000   -0.587021
      2          7           0        0.000000    0.000000    0.740828
      3          1           0        0.000000    0.000000   -1.663671
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000     34.8328572     34.8328572
 Leave Link  202 at Thu Mar 17 13:22:15 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    18 symmetry adapted cartesian basis functions of A1  symmetry.
 There are     2 symmetry adapted cartesian basis functions of A2  symmetry.
 There are     6 symmetry adapted cartesian basis functions of B1  symmetry.
 There are     6 symmetry adapted cartesian basis functions of B2  symmetry.
 There are    18 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     6 symmetry adapted basis functions of B1  symmetry.
 There are     6 symmetry adapted basis functions of B2  symmetry.
    32 basis functions,    60 primitive gaussians,    32 cartesian basis functions
     8 alpha electrons        6 beta electrons
       nuclear repulsion energy        21.2274948209 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=    3 NActive=    3 NUniq=    3 SFac= 1.00D+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=       -0.0005299458 Hartrees.
 Nuclear repulsion after empirical dispersion term =       21.2269648752 Hartrees.
 Leave Link  301 at Thu Mar 17 13:22:15 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.
 NBasis=    32 RedAO= T EigKep=  1.06D-02  NBF=    18     2     6     6
 NBsUse=    32 1.00D-06 EigRej= -1.00D+00 NBFU=    18     2     6     6
 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=    32    32    32    32    32 MxSgAt=     3 MxSgA2=     3.
 Leave Link  302 at Thu Mar 17 13:22:15 2016, MaxMem=   524288000 cpu:         0.6
 (Enter /mnt/data/applications/G09/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar 17 13:22:15 2016, MaxMem=   524288000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l401.exe)
 Initial guess from the checkpoint file:  "HCN_T.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:
 Alpha Orbitals:
       Occupied  (SG) (SG) (SG) (SG) (SG) (PI) (PI) (?A)
       Virtual   (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (SG)
                 (SG) (SG) (SG) (?B) (?B) (?A) (?A) (?A) (?A) (?A)
                 (?A) (?A) (?A) (?A)
 Beta  Orbitals:
       Occupied  (SG) (SG) (SG) (SG) (SG) (?A)
       Virtual   (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (SG)
                 (SG) (SG) (SG) (?B) (?B) (?A) (?A) (?A) (?A) (PI)
                 (?A) (?A) (?A) (?A) (?A) (PI)
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0070 S= 1.0023
 Leave Link  401 at Thu Mar 17 13:22:15 2016, MaxMem=   524288000 cpu:         0.4
 (Enter /mnt/data/applications/G09/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 Keep J ints in memory in symmetry-blocked form, NReq=1023928.
 IVT=       22096 IEndB=       22096 NGot=   524288000 MDV=   524223145
 LenX=   524223145 LenY=   524221680
 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=    528 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.

 Cycle   1  Pass 1  IDiag  1:
 E= -93.1537841272564    
 DIIS: error= 1.98D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -93.1537841272564     IErMin= 1 ErrMin= 1.98D-04
 ErrMax= 1.98D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-06 BMatP= 8.38D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.98D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.991 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=9.92D-05 MaxDP=7.33D-04              OVMax= 9.77D-04

 Cycle   2  Pass 1  IDiag  1:
 E= -93.1537871135653     Delta-E=       -0.000002986309 Rises=F Damp=F
 DIIS: error= 1.09D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -93.1537871135653     IErMin= 2 ErrMin= 1.09D-04
 ErrMax= 1.09D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-06 BMatP= 8.38D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03
 Coeff-Com:  0.240D+00 0.760D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.240D+00 0.760D+00
 Gap=     0.039 Goal=   None    Shift=    0.000
 Gap=     0.046 Goal=   None    Shift=    0.000
 RMSDP=2.98D-05 MaxDP=4.35D-04 DE=-2.99D-06 OVMax= 2.91D-04

 Cycle   3  Pass 1  IDiag  1:
 E= -93.1537874251451     Delta-E=       -0.000000311580 Rises=F Damp=F
 DIIS: error= 4.30D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -93.1537874251451     IErMin= 3 ErrMin= 4.30D-05
 ErrMax= 4.30D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-07 BMatP= 1.42D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.156D-01 0.307D+00 0.678D+00
 Coeff:      0.156D-01 0.307D+00 0.678D+00
 Gap=     0.039 Goal=   None    Shift=    0.000
 Gap=     0.046 Goal=   None    Shift=    0.000
 RMSDP=1.08D-05 MaxDP=1.12D-04 DE=-3.12D-07 OVMax= 1.35D-04

 Cycle   4  Pass 1  IDiag  1:
 E= -93.1537874862071     Delta-E=       -0.000000061062 Rises=F Damp=F
 DIIS: error= 3.00D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -93.1537874862071     IErMin= 4 ErrMin= 3.00D-05
 ErrMax= 3.00D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-08 BMatP= 2.70D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.677D-02 0.193D+00 0.452D+00 0.348D+00
 Coeff:      0.677D-02 0.193D+00 0.452D+00 0.348D+00
 Gap=     0.039 Goal=   None    Shift=    0.000
 Gap=     0.046 Goal=   None    Shift=    0.000
 RMSDP=3.59D-06 MaxDP=5.17D-05 DE=-6.11D-08 OVMax= 9.36D-05

 Cycle   5  Pass 1  IDiag  1:
 E= -93.1537874972777     Delta-E=       -0.000000011071 Rises=F Damp=F
 DIIS: error= 1.14D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -93.1537874972777     IErMin= 5 ErrMin= 1.14D-05
 ErrMax= 1.14D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-09 BMatP= 4.97D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.836D-03 0.277D-01 0.827D-01 0.264D+00 0.626D+00
 Coeff:     -0.836D-03 0.277D-01 0.827D-01 0.264D+00 0.626D+00
 Gap=     0.039 Goal=   None    Shift=    0.000
 Gap=     0.046 Goal=   None    Shift=    0.000
 RMSDP=1.22D-06 MaxDP=1.58D-05 DE=-1.11D-08 OVMax= 2.99D-05

 Cycle   6  Pass 1  IDiag  1:
 E= -93.1537874990958     Delta-E=       -0.000000001818 Rises=F Damp=F
 DIIS: error= 1.11D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -93.1537874990958     IErMin= 6 ErrMin= 1.11D-06
 ErrMax= 1.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-11 BMatP= 6.50D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.205D-03 0.481D-03 0.231D-02 0.262D-01 0.134D+00 0.837D+00
 Coeff:     -0.205D-03 0.481D-03 0.231D-02 0.262D-01 0.134D+00 0.837D+00
 Gap=     0.039 Goal=   None    Shift=    0.000
 Gap=     0.046 Goal=   None    Shift=    0.000
 RMSDP=1.56D-07 MaxDP=1.83D-06 DE=-1.82D-09 OVMax= 3.78D-06

 Cycle   7  Pass 1  IDiag  1:
 E= -93.1537874991137     Delta-E=       -0.000000000018 Rises=F Damp=F
 DIIS: error= 2.26D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -93.1537874991137     IErMin= 7 ErrMin= 2.26D-07
 ErrMax= 2.26D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-12 BMatP= 5.06D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.344D-04-0.103D-02-0.333D-02-0.791D-02-0.353D-01-0.610D-01
 Coeff-Com:  0.111D+01
 Coeff:      0.344D-04-0.103D-02-0.333D-02-0.791D-02-0.353D-01-0.610D-01
 Coeff:      0.111D+01
 Gap=     0.039 Goal=   None    Shift=    0.000
 Gap=     0.046 Goal=   None    Shift=    0.000
 RMSDP=3.61D-08 MaxDP=6.97D-07 DE=-1.79D-11 OVMax= 1.28D-06

 Cycle   8  Pass 1  IDiag  1:
 E= -93.1537874991147     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 6.66D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -93.1537874991147     IErMin= 8 ErrMin= 6.66D-08
 ErrMax= 6.66D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-13 BMatP= 1.41D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.331D-05 0.312D-03 0.107D-02 0.377D-03 0.690D-02-0.213D-01
 Coeff-Com: -0.466D+00 0.148D+01
 Coeff:     -0.331D-05 0.312D-03 0.107D-02 0.377D-03 0.690D-02-0.213D-01
 Coeff:     -0.466D+00 0.148D+01
 Gap=     0.039 Goal=   None    Shift=    0.000
 Gap=     0.046 Goal=   None    Shift=    0.000
 RMSDP=1.97D-08 MaxDP=3.68D-07 DE=-9.66D-13 OVMax= 6.97D-07

 Cycle   9  Pass 1  IDiag  1:
 E= -93.1537874991152     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 2.01D-08 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -93.1537874991152     IErMin= 9 ErrMin= 2.01D-08
 ErrMax= 2.01D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-14 BMatP= 1.13D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.332D-05 0.588D-04 0.186D-03 0.129D-02 0.305D-02 0.145D-01
 Coeff-Com: -0.430D-01-0.360D+00 0.138D+01
 Coeff:     -0.332D-05 0.588D-04 0.186D-03 0.129D-02 0.305D-02 0.145D-01
 Coeff:     -0.430D-01-0.360D+00 0.138D+01
 Gap=     0.039 Goal=   None    Shift=    0.000
 Gap=     0.046 Goal=   None    Shift=    0.000
 RMSDP=7.73D-09 MaxDP=1.38D-07 DE=-4.83D-13 OVMax= 2.54D-07

 SCF Done:  E(UB97D) =  -93.1537874991     A.U. after    9 cycles
            NFock=  9  Conv=0.77D-08     -V/T= 2.0080
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0070 S= 1.0023
 <L.S>= 0.000000000000E+00
 KE= 9.241891076258D+01 PE=-2.597656791970D+02 EE= 5.296601606015D+01
 Annihilation of the first spin contaminant:
 S**2 before annihilation     2.0070,   after     2.0000
 Leave Link  502 at Thu Mar 17 13:22:16 2016, MaxMem=   524288000 cpu:         1.2
 (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 13:22:16 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 13:22:16 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 13:22:16 2016, MaxMem=   524288000 cpu:         0.7
 (Enter /mnt/data/applications/G09/g09/l716.exe)
 Dipole        = 0.00000000D+00 0.00000000D+00-9.50253788D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000095170    0.000000000    0.000000000
      2        7           0.000001851    0.000000000    0.000000000
      3        1          -0.000097020    0.000000000    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000097020 RMS     0.000045306
 Leave Link  716 at Thu Mar 17 13:22:16 2016, MaxMem=   524288000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000097020 RMS     0.000048519
 Search for a local minimum.
 Step number   4 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .48519D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    1    2    3    4
 DE= -8.71D-06 DEPred=-7.59D-06 R= 1.15D+00
 TightC=F SS=  1.41D+00  RLast= 5.88D-03 DXNew= 8.4853D-01 1.7631D-02
 Trust test= 1.15D+00 RLast= 5.88D-03 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        A1        A2
           R1           0.57574
           R2          -0.01110   0.38598
           A1           0.00000   0.00000   0.00513
           A2           0.00000   0.00000   0.00000   0.00513
 ITU=  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00513   0.00513   0.38534   0.57639
 RFO step:  Lambda=-1.96941030D-08 EMin= 5.12619801D-03
 Quartic linear search produced a step of -0.01606.
 Iteration  1 RMS(Cart)=  0.00010407 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ITry= 1 IFail=0 DXMaxC= 1.70D-04 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 ClnCor:  largest displacement from symmetrization is 0.00D+00 for atom     0.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.50927   0.00000   0.00008  -0.00007   0.00001   2.50928
    R2        2.03457   0.00010   0.00005   0.00020   0.00025   2.03483
    A1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    A2        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
         Item               Value     Threshold  Converged?
 Maximum Force            0.000097     0.000450     YES
 RMS     Force            0.000049     0.000300     YES
 Maximum Displacement     0.000170     0.001800     YES
 RMS     Displacement     0.000104     0.001200     YES
 Predicted change in Energy=-1.221209D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.3278         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.0767         -DE/DX =    0.0001              !
 ! A1    L(2,1,3,-2,-1)        180.0            -DE/DX =    0.0                 !
 ! A2    L(2,1,3,-3,-2)        180.0            -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom    3       0.091 Angstoms.
 Leave Link  103 at Thu Mar 17 13:22:16 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        0.271510    1.257521    0.000000
      2          7           0        1.599359    1.257521    0.000000
      3          1           0       -0.805140    1.257521    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  C    0.000000
     2  N    1.327849   0.000000
     3  H    1.076650   2.404499   0.000000
 Stoichiometry    CHN(3)
 Framework group  C*V[C*(HCN)]
 Deg. of freedom     2
 Full point group                 C*V     NOp   4
 RotChk:  IX=0 Diff= 0.00D+00
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000   -0.587021
      2          7           0        0.000000    0.000000    0.740828
      3          1           0        0.000000    0.000000   -1.663671
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000     34.8328572     34.8328572
 Leave Link  202 at Thu Mar 17 13:22:16 2016, MaxMem=   524288000 cpu:         0.0
 (Enter /mnt/data/applications/G09/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (SG) (SG) (SG) (SG) (SG) (PI) (PI) (PI)
       Virtual   (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG)
                 (SG) (?A) (PI) (PI) (?A) (?A) (DLTA) (DLTA) (SG)
                 (PI) (PI) (SG) (SG) (SG)
 Beta  Orbitals:
       Occupied  (SG) (SG) (SG) (SG) (SG) (PI)
       Virtual   (PI) (?A) (?A) (SG) (SG) (?A) (?A) (SG) (SG) (PI)
                 (PI) (SG) (SG) (?B) (PI) (PI) (?B) (?B) (DLTA)
                 (DLTA) (?B) (PI) (PI) (SG) (SG) (SG)
 Unable to determine electronic state:  partially filled degenerate orbitals.
 Alpha  occ. eigenvalues --  -14.06848  -9.99036  -0.83023  -0.56472  -0.36019
 Alpha  occ. eigenvalues --   -0.34746  -0.31034  -0.12057
 Alpha virt. eigenvalues --   -0.08171   0.03194   0.23814   0.48018   0.49671
 Alpha virt. eigenvalues --    0.54254   0.60869   0.67889   0.69971   0.74358
 Alpha virt. eigenvalues --    0.88287   1.27952   1.31931   1.34854   1.44270
 Alpha virt. eigenvalues --    1.44800   1.73778   1.74298   2.21397   2.24317
 Alpha virt. eigenvalues --    2.27424   2.68470   3.55228   3.95660
  Beta  occ. eigenvalues --  -14.05911  -9.98560  -0.76773  -0.52975  -0.32201
  Beta  occ. eigenvalues --   -0.28052
  Beta virt. eigenvalues --   -0.23477  -0.05029  -0.00358   0.05819   0.24641
  Beta virt. eigenvalues --    0.50431   0.51009   0.55876   0.61684   0.71463
  Beta virt. eigenvalues --    0.73364   0.75838   0.89907   1.29054   1.36787
  Beta virt. eigenvalues --    1.40789   1.53461   1.54737   1.83259   1.84624
  Beta virt. eigenvalues --    2.26773   2.29512   2.33687   2.72151   3.60863
  Beta virt. eigenvalues --    4.02302
          Condensed to atoms (all electrons):
               1          2          3
     1  C    5.374491   0.257566   0.328922
     2  N    0.257566   7.054811  -0.026222
     3  H    0.328922  -0.026222   0.450165
          Atomic-Atomic Spin Densities.
               1          2          3
     1  C    1.239163  -0.183011  -0.010340
     2  N   -0.183011   1.199888   0.001354
     3  H   -0.010340   0.001354  -0.055056
 Mulliken charges and spin densities:
               1          2
     1  C    0.039021   1.045812
     2  N   -0.286155   1.018230
     3  H    0.247134  -0.064042
 Sum of Mulliken charges =   0.00000   2.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.286155   0.981770
     2  N   -0.286155   1.018230
 Electronic spatial extent (au):  <R**2>=             56.1564
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              0.0000    Z=             -2.4153  Tot=              2.4153
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -11.8221   YY=            -11.6306   ZZ=            -10.4014
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -0.5374   YY=             -0.3459   ZZ=              0.8833
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              0.0000  ZZZ=             -6.8299  XYY=              0.0000
  XXY=              0.0000  XXZ=              0.0237  XZZ=              0.0000  YZZ=              0.0000
  YYZ=              0.5501  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=            -11.0939 YYYY=            -10.7739 ZZZZ=            -43.2124 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -3.6445 XXZZ=            -10.4580 YYZZ=            -10.9598
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 2.122696487516D+01 E-N=-2.597656791608D+02  KE= 9.241891076258D+01
 Symmetry A1   KE= 8.638674239941D+01
 Symmetry A2   KE= 5.606777518410D-35
 Symmetry B1   KE= 2.773000435198D+00
 Symmetry B2   KE= 3.259167927969D+00
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.06336      35.61538      12.70845      11.88001
     2  N(14)              0.07951      12.84500       4.58342       4.28463
     3  H(1)              -0.02140     -47.82006     -17.06339     -15.95105
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom       -0.699822      1.270709     -0.570888
     2   Atom       -1.164729      2.363669     -1.198940
     3   Atom       -0.094632     -0.014623      0.109255
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000000      0.000000      0.000000
     2   Atom        0.000000      0.000000      0.000000
     3   Atom        0.000000      0.000000      0.000000
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.6998   -93.909   -33.509   -31.325  1.0000  0.0000  0.0000
     1 C(13)  Bbb    -0.5709   -76.608   -27.336   -25.554  0.0000  0.0000  1.0000
              Bcc     1.2707   170.517    60.845    56.878  0.0000  1.0000  0.0000
 
              Baa    -1.1989   -46.240   -16.500   -15.424  0.0000  0.0000  1.0000
     2 N(14)  Bbb    -1.1647   -44.921   -16.029   -14.984  1.0000  0.0000  0.0000
              Bcc     2.3637    91.161    32.529    30.408  0.0000  1.0000  0.0000
 
              Baa    -0.0946   -50.491   -18.017   -16.842  1.0000  0.0000  0.0000
     3 H(1)   Bbb    -0.0146    -7.802    -2.784    -2.602  0.0000  1.0000  0.0000
              Bcc     0.1093    58.293    20.801    19.445  0.0000  0.0000  1.0000
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Mar 17 13:22:17 2016, MaxMem=   524288000 cpu:         0.9
 (Enter /mnt/data/applications/G09/g09/l9999.exe)
 1\1\GINC-KIMIK2014\FOpt\UB97D\6-31G(d)\C1H1N1(3)\IFUNES\17-Mar-2016\0\
 \#p B97D/6-31G* opt freq\\opt freq\\0,3\C,0.2715101444,1.25752104,0.\N
 ,1.5993591666,1.25752104,0.\H,-0.805140061,1.25752104,0.\\Version=EM64
 L-G09RevD.01\HF=-93.1537875\S2=2.006958\S2-1=0.\S2A=2.000021\RMSD=7.72
 7e-09\RMSF=4.531e-05\Dipole=-0.9502538,0.,0.\Quadrupole=0.6567379,-0.2
 571828,-0.3995551,0.,0.,0.\PG=C*V [C*(H1C1N1)]\\@


 THE LENGTH OF A MEETING IS PROPORTIONAL TO THE
 SQUARE OF THE PARTICIPANTS.
 Leave Link 9999 at Thu Mar 17 13:22:17 2016, MaxMem=   524288000 cpu:         0.1
 Job cpu time:       0 days  0 hours  0 minutes 22.0 seconds.
 File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      2 Scr=      1
 Normal termination of Gaussian 09 at Thu Mar 17 13:22:17 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 UB97D/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=2,140=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 13:22:17 2016, MaxMem=   524288000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l101.exe)
 Structure from the checkpoint file:  "HCN_T.chk"
 --------
 opt freq
 --------
 Charge =  0 Multiplicity = 3
 Redundant internal coordinates found in file.
 C,0,0.2715101444,1.25752104,0.
 N,0,1.5993591666,1.25752104,0.
 H,0,-0.805140061,1.25752104,0.
 Recover connectivity data from disk.
 NAtoms=      3 NQM=        3 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
 IAtWgt=          12          14           1
 AtmWgt=  12.0000000  14.0030740   1.0078250
 NucSpn=           0           2           1
 AtZEff=  -3.6000000  -4.5500000  -1.0000000
 NQMom=    0.0000000   2.0440000   0.0000000
 NMagM=    0.0000000   0.4037610   2.7928460
 AtZNuc=   6.0000000   7.0000000   1.0000000
 Leave Link  101 at Thu Mar 17 13:22:17 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)                  1.3278         calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  1.0767         calculate D2E/DX2 analytically  !
 ! A1    L(2,1,3,-2,-1)        180.0            calculate D2E/DX2 analytically  !
 ! A2    L(2,1,3,-3,-2)        180.0            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 13:22:17 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        0.271510    1.257521    0.000000
      2          7           0        1.599359    1.257521    0.000000
      3          1           0       -0.805140    1.257521    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  C    0.000000
     2  N    1.327849   0.000000
     3  H    1.076650   2.404499   0.000000
 Stoichiometry    CHN(3)
 Framework group  C*V[C*(HCN)]
 Deg. of freedom     2
 Full point group                 C*V     NOp   4
 RotChk:  IX=0 Diff= 0.00D+00
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000   -0.587021
      2          7           0        0.000000    0.000000    0.740828
      3          1           0        0.000000    0.000000   -1.663671
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000     34.8328572     34.8328572
 Leave Link  202 at Thu Mar 17 13:22:17 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    18 symmetry adapted cartesian basis functions of A1  symmetry.
 There are     2 symmetry adapted cartesian basis functions of A2  symmetry.
 There are     6 symmetry adapted cartesian basis functions of B1  symmetry.
 There are     6 symmetry adapted cartesian basis functions of B2  symmetry.
 There are    18 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     6 symmetry adapted basis functions of B1  symmetry.
 There are     6 symmetry adapted basis functions of B2  symmetry.
    32 basis functions,    60 primitive gaussians,    32 cartesian basis functions
     8 alpha electrons        6 beta electrons
       nuclear repulsion energy        21.2274948209 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=    3 NActive=    3 NUniq=    3 SFac= 1.00D+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=       -0.0005299458 Hartrees.
 Nuclear repulsion after empirical dispersion term =       21.2269648752 Hartrees.
 Leave Link  301 at Thu Mar 17 13:22:17 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.
 NBasis=    32 RedAO= T EigKep=  1.06D-02  NBF=    18     2     6     6
 NBsUse=    32 1.00D-06 EigRej= -1.00D+00 NBFU=    18     2     6     6
 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=    32    32    32    32    32 MxSgAt=     3 MxSgA2=     3.
 Leave Link  302 at Thu Mar 17 13:22:17 2016, MaxMem=   524288000 cpu:         0.6
 (Enter /mnt/data/applications/G09/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar 17 13:22:17 2016, MaxMem=   524288000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l401.exe)
 Initial guess from the checkpoint file:  "HCN_T.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:
 Alpha Orbitals:
       Occupied  (SG) (SG) (SG) (SG) (SG) (PI) (PI) (PI)
       Virtual   (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG)
                 (SG) (?A) (PI) (PI) (?A) (?A) (DLTA) (DLTA) (SG)
                 (PI) (PI) (SG) (SG) (SG)
 Beta  Orbitals:
       Occupied  (SG) (SG) (SG) (SG) (SG) (PI)
       Virtual   (PI) (?A) (?A) (SG) (SG) (?A) (?A) (SG) (SG) (PI)
                 (PI) (SG) (SG) (?B) (PI) (PI) (?B) (?B) (DLTA)
                 (DLTA) (?B) (PI) (PI) (SG) (SG) (SG)
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0070 S= 1.0023
 Leave Link  401 at Thu Mar 17 13:22:17 2016, MaxMem=   524288000 cpu:         0.4
 (Enter /mnt/data/applications/G09/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 Keep J ints in memory in symmetry-blocked form, NReq=1023928.
 IVT=       22096 IEndB=       22096 NGot=   524288000 MDV=   524223145
 LenX=   524223145 LenY=   524221680
 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=    528 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.

 Cycle   1  Pass 1  IDiag  1:
 E= -93.1537874991148    
 DIIS: error= 1.39D-09 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -93.1537874991148     IErMin= 1 ErrMin= 1.39D-09
 ErrMax= 1.39D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-16 BMatP= 1.40D-16
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.039 Goal=   None    Shift=    0.000
 Gap=     0.046 Goal=   None    Shift=    0.000
 RMSDP=4.32D-10 MaxDP=6.10D-09              OVMax= 1.18D-08

 SCF Done:  E(UB97D) =  -93.1537874991     A.U. after    1 cycles
            NFock=  1  Conv=0.43D-09     -V/T= 2.0080
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0070 S= 1.0023
 <L.S>= 0.000000000000E+00
 KE= 9.241891074213D+01 PE=-2.597656791403D+02 EE= 5.296601602393D+01
 Annihilation of the first spin contaminant:
 S**2 before annihilation     2.0070,   after     2.0000
 Leave Link  502 at Thu Mar 17 13:22:18 2016, MaxMem=   524288000 cpu:         0.5
 (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    32
 NBasis=    32 NAE=     8 NBE=     6 NFC=     0 NFV=     0
 NROrb=     32 NOA=     8 NOB=     6 NVA=    24 NVB=    26

 **** Warning!!: The smallest alpha delta epsilon is  0.38859764D-01


 **** Warning!!: The smallest beta delta epsilon is  0.45746158D-01

 Leave Link  801 at Thu Mar 17 13:22:18 2016, MaxMem=   524288000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l1101.exe)
 Using compressed storage, NAtomX=     3.
 Will process      4 centers per pass.
 R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient.
 Leave Link 1101 at Thu Mar 17 13:22:18 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 13:22:18 2016, MaxMem=   524288000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=     3.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=     524287872.
 G2DrvN: will do     4 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 13:22:18 2016, MaxMem=   524288000 cpu:         1.0
 (Enter /mnt/data/applications/G09/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=111
          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=     524287902 using IRadAn=       2.
 Generate precomputed XC quadrature information.
 Keep J ints in memory in symmetry-blocked form, NReq=1001454.
 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=    528 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=6 NUNeed=     3.
      9 vectors produced by pass  0 Test12= 2.90D-15 8.33D-09 XBig12= 8.17D+01 5.64D+00.
 AX will form     9 AO Fock derivatives at one time.
      9 vectors produced by pass  1 Test12= 2.90D-15 8.33D-09 XBig12= 4.07D+01 1.98D+00.
      9 vectors produced by pass  2 Test12= 2.90D-15 8.33D-09 XBig12= 1.26D+00 3.62D-01.
      9 vectors produced by pass  3 Test12= 2.90D-15 8.33D-09 XBig12= 2.85D-02 9.73D-02.
      9 vectors produced by pass  4 Test12= 2.90D-15 8.33D-09 XBig12= 4.32D-04 8.03D-03.
      9 vectors produced by pass  5 Test12= 2.90D-15 8.33D-09 XBig12= 1.93D-06 4.50D-04.
      5 vectors produced by pass  6 Test12= 2.90D-15 8.33D-09 XBig12= 1.87D-08 4.06D-05.
      1 vectors produced by pass  7 Test12= 2.90D-15 8.33D-09 XBig12= 6.07D-11 2.71D-06.
      1 vectors produced by pass  8 Test12= 2.90D-15 8.33D-09 XBig12= 1.87D-13 1.12D-07.
 InvSVY:  IOpt=1 It=  1 EMax= 5.55D-16
 Solved reduced A of dimension    61 with     9 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000       12.92 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 13:22:19 2016, MaxMem=   524288000 cpu:         2.4
 (Enter /mnt/data/applications/G09/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (SG) (SG) (SG) (SG) (SG) (PI) (PI) (PI)
       Virtual   (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG)
                 (SG) (?A) (PI) (PI) (?A) (?A) (DLTA) (DLTA) (SG)
                 (PI) (PI) (SG) (SG) (SG)
 Beta  Orbitals:
       Occupied  (SG) (SG) (SG) (SG) (SG) (PI)
       Virtual   (PI) (?A) (?A) (SG) (SG) (?A) (?A) (SG) (SG) (PI)
                 (PI) (SG) (SG) (?B) (PI) (PI) (?B) (?B) (DLTA)
                 (DLTA) (?B) (PI) (PI) (SG) (SG) (SG)
 Unable to determine electronic state:  partially filled degenerate orbitals.
 Alpha  occ. eigenvalues --  -14.06848  -9.99036  -0.83023  -0.56472  -0.36019
 Alpha  occ. eigenvalues --   -0.34746  -0.31034  -0.12057
 Alpha virt. eigenvalues --   -0.08171   0.03194   0.23814   0.48018   0.49671
 Alpha virt. eigenvalues --    0.54254   0.60869   0.67889   0.69971   0.74358
 Alpha virt. eigenvalues --    0.88287   1.27952   1.31931   1.34854   1.44270
 Alpha virt. eigenvalues --    1.44800   1.73778   1.74298   2.21397   2.24317
 Alpha virt. eigenvalues --    2.27424   2.68470   3.55228   3.95660
  Beta  occ. eigenvalues --  -14.05911  -9.98560  -0.76773  -0.52975  -0.32201
  Beta  occ. eigenvalues --   -0.28052
  Beta virt. eigenvalues --   -0.23477  -0.05029  -0.00358   0.05819   0.24641
  Beta virt. eigenvalues --    0.50431   0.51009   0.55876   0.61684   0.71463
  Beta virt. eigenvalues --    0.73364   0.75838   0.89907   1.29054   1.36787
  Beta virt. eigenvalues --    1.40789   1.53461   1.54737   1.83259   1.84624
  Beta virt. eigenvalues --    2.26773   2.29512   2.33687   2.72151   3.60863
  Beta virt. eigenvalues --    4.02302
          Condensed to atoms (all electrons):
               1          2          3
     1  C    5.374491   0.257566   0.328922
     2  N    0.257566   7.054811  -0.026222
     3  H    0.328922  -0.026222   0.450165
          Atomic-Atomic Spin Densities.
               1          2          3
     1  C    1.239163  -0.183011  -0.010340
     2  N   -0.183011   1.199888   0.001354
     3  H   -0.010340   0.001354  -0.055056
 Mulliken charges and spin densities:
               1          2
     1  C    0.039021   1.045812
     2  N   -0.286155   1.018230
     3  H    0.247134  -0.064042
 Sum of Mulliken charges =   0.00000   2.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.286155   0.981770
     2  N   -0.286155   1.018230
 APT charges:
               1
     1  C   -0.167952
     2  N   -0.079173
     3  H    0.247125
 Sum of APT charges =   0.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.079173
     2  N   -0.079173
 Electronic spatial extent (au):  <R**2>=             56.1564
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              0.0000    Z=             -2.4153  Tot=              2.4153
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -11.8221   YY=            -11.6306   ZZ=            -10.4014
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -0.5374   YY=             -0.3459   ZZ=              0.8833
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              0.0000  ZZZ=             -6.8299  XYY=              0.0000
  XXY=              0.0000  XXZ=              0.0237  XZZ=              0.0000  YZZ=              0.0000
  YYZ=              0.5501  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=            -11.0939 YYYY=            -10.7739 ZZZZ=            -43.2124 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -3.6445 XXZZ=            -10.4580 YYZZ=            -10.9598
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 2.122696487516D+01 E-N=-2.597656791140D+02  KE= 9.241891074213D+01
 Symmetry A1   KE= 8.638674239024D+01
 Symmetry A2   KE= 5.606777469728D-35
 Symmetry B1   KE= 2.773000429032D+00
 Symmetry B2   KE= 3.259167922860D+00
  Exact polarizability:   8.147   0.000   8.842   0.000   0.000  21.761
 Approx polarizability:  12.237   0.000  12.684   0.000   0.000  47.133
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.06336      35.61539      12.70846      11.88001
     2  N(14)              0.07951      12.84500       4.58342       4.28463
     3  H(1)              -0.02140     -47.82007     -17.06339     -15.95106
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom       -0.699821      1.270709     -0.570888
     2   Atom       -1.164729      2.363669     -1.198940
     3   Atom       -0.094632     -0.014623      0.109255
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000000      0.000000      0.000000
     2   Atom        0.000000      0.000000      0.000000
     3   Atom        0.000000      0.000000      0.000000
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.6998   -93.909   -33.509   -31.325  1.0000  0.0000  0.0000
     1 C(13)  Bbb    -0.5709   -76.608   -27.336   -25.554  0.0000  0.0000  1.0000
              Bcc     1.2707   170.517    60.845    56.878  0.0000  1.0000  0.0000
 
              Baa    -1.1989   -46.240   -16.500   -15.424  0.0000  0.0000  1.0000
     2 N(14)  Bbb    -1.1647   -44.921   -16.029   -14.984  1.0000  0.0000  0.0000
              Bcc     2.3637    91.161    32.529    30.408  0.0000  1.0000  0.0000
 
              Baa    -0.0946   -50.491   -18.017   -16.842  1.0000  0.0000  0.0000
     3 H(1)   Bbb    -0.0146    -7.802    -2.784    -2.602  0.0000  1.0000  0.0000
              Bcc     0.1093    58.293    20.801    19.445  0.0000  0.0000  1.0000
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Mar 17 13:22:19 2016, MaxMem=   524288000 cpu:         0.9
 (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 13:22:19 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 13:22:19 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 13:22:20 2016, MaxMem=   524288000 cpu:         2.2
 (Enter /mnt/data/applications/G09/g09/l716.exe)
 Dipole        = 0.00000000D+00 0.00000000D+00-9.50253751D-01
 Polarizability= 8.14667076D+00-3.32546403D-11 8.84205617D+00
                 1.07917613D-09 2.69997178D-09 2.17607000D+01
 Full mass-weighted force constant matrix:
 Low frequencies ----1327.0114  -12.1643   -5.5780   -0.0014   -0.0014   -0.0005
 Low frequencies ---  658.0978 1495.8968 3362.4566
 ******    1 imaginary frequencies (negative Signs) ****** 
 Diagonal vibrational polarizability:
        2.9414242       1.2418011       0.0845278
 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
                     PI                     PI                     SG
 Frequencies --  -1327.0114               658.0951              1495.8968
 Red. masses --      1.2986                 1.2986                 7.0728
 Frc consts  --      1.3473                 0.3314                 9.3249
 IR Inten    --     81.2584                47.3371                 0.1228
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.15   0.00     0.15   0.00   0.00     0.00   0.00   0.52
     2   7     0.00  -0.06   0.00    -0.06   0.00   0.00     0.00   0.00  -0.49
     3   1     0.00  -0.99   0.00    -0.99   0.00   0.00     0.00   0.00   0.70
                      4
                     SG
 Frequencies --   3362.4566
 Red. masses --      1.1179
 Frc consts  --      7.4468
 IR Inten    --     34.8920
  Atom  AN      X      Y      Z
     1   6     0.00   0.00   0.10
     2   7     0.00   0.00  -0.01
     3   1     0.00   0.00  -0.99

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  7 and mass  14.00307
 Atom     3 has atomic number  1 and mass   1.00783
 Molecular mass:    27.01090 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --     0.00000  51.81146  51.81146
           X            0.00000   0.00000   1.00000
           Y            0.00000   1.00000   0.00000
           Z            1.00000   0.00000   0.00000
 This molecule is a prolate symmetric top.
 Rotational symmetry number  1.
 Rotational temperature (Kelvin)      1.67171
 Rotational constant (GHZ):          34.832857
    1 imaginary frequencies ignored.
 Zero-point vibrational energy      32995.7 (Joules/Mol)
                                    7.88616 (Kcal/Mol)
 Vibrational temperatures:    946.85  2152.26  4837.82
          (Kelvin)
 
 Zero-point correction=                           0.012567 (Hartree/Particle)
 Thermal correction to Energy=                    0.015064
 Thermal correction to Enthalpy=                  0.016008
 Thermal correction to Gibbs Free Energy=        -0.008062
 Sum of electronic and zero-point Energies=            -93.141220
 Sum of electronic and thermal Energies=               -93.138724
 Sum of electronic and thermal Enthalpies=             -93.137780
 Sum of electronic and thermal Free Energies=          -93.161850
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                    9.453              5.956             50.660
 Electronic               0.000              0.000              2.183
 Translational            0.889              2.981             35.816
 Rotational               0.592              1.987             12.288
 Vibrational              7.971              0.988              0.372
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.510994D+04          3.708416          8.538943
 Total V=0       0.308321D+10          9.489004         21.849239
 Vib (Bot)       0.173084D-05         -5.761743        -13.266902
 Vib (V=0)       0.104435D+01          0.018845          0.043393
 Electronic      0.300000D+01          0.477121          1.098612
 Translational   0.551777D+07          6.741764         15.523485
 Rotational      0.178350D+03          2.251273          5.183749
 
                                                               opt freq
                                                             IR Spectrum
 
     3                                                                      1                                                        
     3                                                                      4                               6                        
     6                                                                      9                               5                        
     2                                                                      6                               8                        
 
     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                        
                                                                                                            X                        
                                                                                                            X                        
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000095168    0.000000000    0.000000000
      2        7           0.000001853    0.000000000    0.000000000
      3        1          -0.000097021    0.000000000    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000097021 RMS     0.000045306
 Force constants in Cartesian coordinates: 
                1             2             3             4             5 
      1  0.998258D+00
      2  0.000000D+00 -0.166382D+00
      3  0.000000D+00  0.000000D+00  0.412286D-01
      4 -0.594519D+00  0.000000D+00  0.000000D+00  0.581635D+00
      5  0.000000D+00  0.744562D-01  0.000000D+00  0.000000D+00 -0.333222D-01
      6  0.000000D+00  0.000000D+00 -0.185604D-01  0.000000D+00  0.000000D+00
      7 -0.403740D+00  0.000000D+00  0.000000D+00  0.128835D-01  0.000000D+00
      8  0.000000D+00  0.919256D-01  0.000000D+00  0.000000D+00 -0.411339D-01
      9  0.000000D+00  0.000000D+00 -0.226682D-01  0.000000D+00  0.000000D+00
                6             7             8             9 
      6  0.834161D-02
      7  0.000000D+00  0.390856D+00
      8  0.000000D+00  0.000000D+00 -0.507916D-01
      9  0.102188D-01  0.000000D+00  0.000000D+00  0.124494D-01
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Force constants in internal coordinates: 
                1             2             3             4 
      1  0.581635D+00
      2 -0.128835D-01  0.390856D+00
      3  0.000000D+00  0.000000D+00  0.520940D-01
      4  0.000000D+00  0.000000D+00  0.000000D+00 -0.209982D+00
 Leave Link  716 at Thu Mar 17 13:22:20 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     0.000097021 RMS     0.000048520
 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        A1        A2
           R1           0.58164
           R2          -0.01288   0.39086
           A1           0.00000   0.00000   0.05209
           A2           0.00000   0.00000   0.00000  -0.20998
 ITU=  0
     Eigenvalues ---   -0.20998   0.05209   0.38999   0.58250
 Eigenvalue     1 is  -2.10D-01 should be greater than     0.000000 Eigenvector:
                          A2        R2        R1        A1
   1                   -1.00000   0.00000   0.00000   0.00000
 Angle between quadratic step and forces=   0.91 degrees.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00010328 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ITry= 1 IFail=0 DXMaxC= 1.69D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 ClnCor:  largest displacement from symmetrization is 3.73D-13 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.50927   0.00000   0.00000   0.00001   0.00001   2.50928
    R2        2.03457   0.00010   0.00000   0.00025   0.00025   2.03482
    A1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    A2        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
         Item               Value     Threshold  Converged?
 Maximum Force            0.000097     0.000450     YES
 RMS     Force            0.000049     0.000300     YES
 Maximum Displacement     0.000169     0.001800     YES
 RMS     Displacement     0.000103     0.001200     YES
 Predicted change in Energy=-1.206366D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.3278         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.0767         -DE/DX =    0.0001              !
 ! A1    L(2,1,3,-2,-1)        180.0            -DE/DX =    0.0                 !
 ! A2    L(2,1,3,-3,-2)        180.0            -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar 17 13:22:20 2016, MaxMem=   524288000 cpu:         0.0
 (Enter /mnt/data/applications/G09/g09/l9999.exe)
 1\1\GINC-KIMIK2014\Freq\UB97D\6-31G(d)\C1H1N1(3)\IFUNES\17-Mar-2016\0\
 \#P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB97D/6-31G(d) Freq\\
 opt freq\\0,3\C,0.2715101444,1.25752104,0.\N,1.5993591666,1.25752104,0
 .\H,-0.805140061,1.25752104,0.\\Version=EM64L-G09RevD.01\HF=-93.153787
 5\S2=2.006958\S2-1=0.\S2A=2.000021\RMSD=4.317e-10\RMSF=4.531e-05\ZeroP
 oint=0.0125674\Thermal=0.0150635\Dipole=-0.9502538,0.,0.\DipoleDeriv=-
 0.238727,0.,0.,0.,-0.1864041,0.,0.,0.,-0.0787252,0.0622829,0.,0.,0.,-0
 .1259331,0.,0.,0.,-0.1738679,0.1764441,0.,0.,0.,0.3123372,0.,0.,0.,0.2
 525931\Polar=21.7607,0.,8.8420562,0.,0.,8.1466708\PG=C*V [C*(H1C1N1)]\
 NImag=1\\0.99825815,0.,-0.16638171,0.,0.,0.04122857,-0.59451855,0.,0.,
 0.58163505,0.,0.07445615,0.,0.,-0.03332223,0.,0.,-0.01856039,0.,0.,0.0
 0834161,-0.40373959,0.,0.,0.01288350,0.,0.,0.39085609,0.,0.09192556,0.
 ,0.,-0.04113392,0.,0.,-0.05079165,0.,0.,-0.02266818,0.,0.,0.01021878,0
 .,0.,0.01244940\\-0.00009517,0.,0.,-0.00000185,0.,0.,0.00009702,0.,0.\
 \\@


 ASKING FOR EFFICIENCY AND ADAPTABILITY IN THE SAME PROGRAM IS LIKE
 ASKING FOR A BEAUTIFUL AND MODEST WIFE ...
 WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER.

             -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING
                GERALD M. WEINBERG
 Job cpu time:       0 days  0 hours  0 minutes 11.8 seconds.
 File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      2 Scr=      1
 Normal termination of Gaussian 09 at Thu Mar 17 13:22:20 2016.