Entering Gaussian System, Link 0=g09
 Initial command:
 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14848.inp" -scrdir="/scratch/"
 Entering Link 1 = /mnt/data/applications/G09/g09/l1.exe PID=     14849.
  
 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:
  
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 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
                 9-Nov-2017 
 ******************************************
 %nprocshared=8
 Will use up to    8 processors via shared memory.
 %mem=23000MB
 %chk=cucn.chk
 ----------------------------------------------------------------------
 #p opt=(noeigentest) freq wb97xd/gen pseudo=read scrf=(smd,solvent=ace
 tonitrile) gfinput
 ----------------------------------------------------------------------
 1/11=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=7,11=2,16=1,17=8,24=10,25=1,30=1,70=32201,71=1,72=2,74=-58/1,2,3;
 4//1;
 5/5=2,38=5,53=2/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/11=1,14=-1,18=20,19=15,26=3/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=2,74=-58,82=7/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,53=2/2;
 7//1,2,3,16;
 1/11=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 Nov  9 13:42:36 2017, MaxMem=  3014656000 cpu:         1.1
 (Enter /mnt/data/applications/G09/g09/l101.exe)
 ---
 ***
 ---
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 Cu                    0.06152  -1.3826   -0.09359 
 C                     0.23527  -3.27972  -0.22676 
 N                     0.3505   -4.44404  -0.30503 
 
 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=          63          12          14
 AtmWgt=  62.9295992  12.0000000  14.0030740
 NucSpn=           3           0           2
 AtZEff=   0.0000000   0.0000000   0.0000000
 NQMom=  -22.0000000   0.0000000   2.0440000
 NMagM=    2.2233000   0.0000000   0.4037610
 AtZNuc=  29.0000000   6.0000000   7.0000000
 Leave Link  101 at Thu Nov  9 13:42:37 2017, MaxMem=  3014656000 cpu:         5.5
 (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)                  1.9097         estimate D2E/DX2                !
 ! R2    R(2,3)                  1.1726         estimate D2E/DX2                !
 ! A1    L(1,2,3,-3,-1)        179.5803         estimate D2E/DX2                !
 ! A2    L(1,2,3,-1,-2)        180.1698         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 Nov  9 13:42:37 2017, MaxMem=  3014656000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         29           0        0.061524   -1.382596   -0.093589
      2          6           0        0.235266   -3.279721   -0.226762
      3          7           0        0.350503   -4.444035   -0.305026
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  Cu   0.000000
     2  C    1.909713   0.000000
     3  N    3.082308   1.172618   0.000000
 Stoichiometry    CCuN
 Framework group  CS[SG(CCuN)]
 Deg. of freedom     3
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         29           0        0.000000    0.786533    0.000000
      2          6           0        0.003749   -1.123176    0.000000
      3          7           0       -0.003213   -2.295773    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):1734326.7742716      3.9574076      3.9573985
 Leave Link  202 at Thu Nov  9 13:42:37 2017, MaxMem=  3014656000 cpu:         0.0
 (Enter /mnt/data/applications/G09/g09/l301.exe)
 General basis read from cards:  (5D, 7F)
 Centers:       1
 lanl2dz
 ****
 Centers:       1
 f 1 1.00
     Exponent=  3.5250000000D+00 Coefficients=  1.0000000000D+00
 ****
 Centers:       2      3
 6-31+g(d)
 ****
 ======================================================================================================
                                       Pseudopotential Parameters
 ======================================================================================================
  Center     Atomic      Valence      Angular      Power
  Number     Number     Electrons     Momentum     of R      Exponent        Coefficient   SO-Coeffient
 ======================================================================================================
    1         29           19
                                      D and up 
                                                     1      511.9951763      -10.00000000    0.00000000
                                                     2       93.2801074      -72.55482820    0.00000000
                                                     2       23.2206669      -12.74502310    0.00000000
                                      S - D
                                                     0      173.1180854        3.00000000    0.00000000
                                                     1      185.2419886       23.83518250    0.00000000
                                                     2       73.1517847      473.89304880    0.00000000
                                                     2       14.6884157      157.63458230    0.00000000
                                      P - D
                                                     0      100.7191369        5.00000000    0.00000000
                                                     1      130.8345665        6.49909360    0.00000000
                                                     2       53.8683720      351.46053950    0.00000000
                                                     2       14.0989469       85.50160360    0.00000000
    2          6
                                   No pseudopotential on this center.
    3          7
                                   No pseudopotential on this center.
 ======================================================================================================
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 Ernie:  1 primitive shells out of 43 were deleted.
 AO basis set in the form of general basis input (Overlap normalization):
      1 0
 S   3 1.00       0.000000000000
      0.2568000000D+01 -0.4632439327D-01
      0.9587000000D+00 -0.2394893745D+00
      0.1153000000D+00  0.1097356778D+01
 S   3 1.00       0.000000000000
      0.8176000000D+01 -0.4210259893D+00
      0.2568000000D+01  0.7385923813D+00
      0.9587000000D+00  0.5525691860D+00
 S   1 1.00       0.000000000000
      0.3960000000D-01  0.1000000000D+01
 P   3 1.00       0.000000000000
      0.2563000000D+02 -0.4891730019D-01
      0.3166000000D+01  0.6272854025D+00
      0.1023000000D+01  0.4716188019D+00
 P   1 1.00       0.000000000000
      0.8600000000D-01  0.1000000000D+01
 P   1 1.00       0.000000000000
      0.2400000000D-01  0.1000000000D+01
 D   4 1.00       0.000000000000
      0.4134000000D+02  0.4654240160D-01
      0.1142000000D+02  0.2227824077D+00
      0.3839000000D+01  0.4539059156D+00
      0.1230000000D+01  0.5314769183D+00
 D   1 1.00       0.000000000000
      0.3102000000D+00  0.1000000000D+01
 F   1 1.00       0.000000000000
      0.3525000000D+01  0.1000000000D+01
 ****
      2 0
 S   6 1.00       0.000000000000
      0.3047524880D+04  0.1834737132D-02
      0.4573695180D+03  0.1403732281D-01
      0.1039486850D+03  0.6884262226D-01
      0.2921015530D+02  0.2321844432D+00
      0.9286662960D+01  0.4679413484D+00
      0.3163926960D+01  0.3623119853D+00
 SP   3 1.00       0.000000000000
      0.7868272350D+01 -0.1193324198D+00  0.6899906659D-01
      0.1881288540D+01 -0.1608541517D+00  0.3164239610D+00
      0.5442492580D+00  0.1143456438D+01  0.7443082909D+00
 SP   1 1.00       0.000000000000
      0.1687144782D+00  0.1000000000D+01  0.1000000000D+01
 SP   1 1.00       0.000000000000
      0.4380000000D-01  0.1000000000D+01  0.1000000000D+01
 D   1 1.00       0.000000000000
      0.8000000000D+00  0.1000000000D+01
 ****
      3 0
 S   6 1.00       0.000000000000
      0.4173511460D+04  0.1834772160D-02
      0.6274579110D+03  0.1399462700D-01
      0.1429020930D+03  0.6858655181D-01
      0.4023432930D+02  0.2322408730D+00
      0.1282021290D+02  0.4690699481D+00
      0.4390437010D+01  0.3604551991D+00
 SP   3 1.00       0.000000000000
      0.1162636186D+02 -0.1149611817D+00  0.6757974388D-01
      0.2716279807D+01 -0.1691174786D+00  0.3239072959D+00
      0.7722183966D+00  0.1145851947D+01  0.7408951398D+00
 SP   1 1.00       0.000000000000
      0.2120314975D+00  0.1000000000D+01  0.1000000000D+01
 SP   1 1.00       0.000000000000
      0.6390000000D-01  0.1000000000D+01  0.1000000000D+01
 D   1 1.00       0.000000000000
      0.8000000000D+00  0.1000000000D+01
 ****

 There are    51 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    21 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    45 symmetry adapted basis functions of A'  symmetry.
 There are    20 symmetry adapted basis functions of A"  symmetry.
    65 basis functions,   126 primitive gaussians,    72 cartesian basis functions
    16 alpha electrons       16 beta electrons
       nuclear repulsion energy        73.3765659262 Hartrees.
 IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121
  HFx wShort=  0.000000 wLong=  0.200000 cFull=  0.222036 cShort=  0.000000 cLong=  0.777964
  DFx wShort=  0.000000 wLong=  0.200000 cFull=  0.000000 cShort=  0.000000 cLong=  1.000000
 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=       -0.0003708450 Hartrees.
 Nuclear repulsion after empirical dispersion term =       73.3761950812 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=    3.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Acetonitrile, Eps=  35.688000 Eps(inf)=   1.806874
 ------------------------------------------------------------------------------
 Spheres list:
 ISph  on   Nord     Re0    Alpha      Xe            Ye            Ze
    1  Cu      1    1.4000  1.000      0.000000      0.786533      0.000000
    2   C      2    1.8500  1.000      0.003749     -1.123176      0.000000
    3   N      3    1.8900  1.000     -0.003213     -2.295773      0.000000
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =       3
 GePol: Total number of spheres                      =       3
 GePol: Number of exposed spheres                    =       3 (100.00%)
 GePol: Number of points                             =     510
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.11D-02
 GePol: Maximum weight of points                     =    0.18656
 GePol: Number of points with low weight             =       2
 GePol: Fraction of low-weight points (<1% of avg)   =       0.39%
 GePol: Cavity surface area                          =     68.912 Ang**2
 GePol: Cavity volume                                =     47.476 Ang**3
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 PCM non-electrostatic energy =         0.0050154621 Hartrees.
 Nuclear repulsion after PCM non-electrostatic terms =       73.3812105433 Hartrees.
 Leave Link  301 at Thu Nov  9 13:42:37 2017, MaxMem=  3014656000 cpu:         0.7
 (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.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=     190 NPrTT=     954 LenC2=     190 LenP2D=     849.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 NBasis=    65 RedAO= T EigKep=  1.62D-03  NBF=    45    20
 NBsUse=    65 1.00D-06 EigRej= -1.00D+00 NBFU=    45    20
 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=    72    72    72    72    72 MxSgAt=     3 MxSgA2=     3.
 Leave Link  302 at Thu Nov  9 13:42:37 2017, MaxMem=  3014656000 cpu:         1.8
 (Enter /mnt/data/applications/G09/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Nov  9 13:42:38 2017, MaxMem=  3014656000 cpu:         0.2
 (Enter /mnt/data/applications/G09/g09/l401.exe)
 ExpMin= 2.40D-02 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -281.321164829491    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess orbital symmetries:
       Occupied  (A') (A') (A') (A') (A') (A") (A') (A') (A') (A")
                 (A') (A') (A") (A') (A') (A')
       Virtual   (A") (A') (A') (A") (A') (A") (A') (A') (A") (A')
                 (A') (A") (A') (A') (A") (A') (A') (A') (A') (A")
                 (A') (A') (A") (A') (A") (A') (A") (A') (A') (A')
                 (A') (A") (A') (A") (A') (A") (A') (A') (A') (A")
                 (A') (A') (A") (A') (A") (A') (A") (A') (A')
 The electronic state of the initial guess is 1-A'.
 Leave Link  401 at Thu Nov  9 13:42:38 2017, MaxMem=  3014656000 cpu:         2.0
 (Enter /mnt/data/applications/G09/g09/l502.exe)
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 Keep R1 ints in memory in symmetry-blocked form, NReq=8911907.
 IVT=       35223 IEndB=       35223 NGot=  3014656000 MDV=  3013434558
 LenX=  3013434558 LenY=  3013428933
 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=   2145 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.

 Cycle   1  Pass 1  IDiag  1:
 Inv3:  Mode=1 IEnd=      780300.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.22D-15 for    102.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.26D-15 for    161     29.
 Iteration    1 A^-1*A deviation from unit magnitude is 3.55D-15 for     95.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.41D-16 for    350    293.
 E= -262.878604081009    
 DIIS: error= 5.40D-01 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -262.878604081009     IErMin= 1 ErrMin= 5.40D-01
 ErrMax= 5.40D-01  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.77D+00 BMatP= 8.77D+00
 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=    -0.332 Goal=   None    Shift=    0.000
 GapD=   -0.332 DampG=0.250 DampE=0.125 DampFc=0.1250 IDamp=-1.
 Damping current iteration by 1.25D-01
 RMSDP=3.11D-01 MaxDP=7.36D+00              OVMax= 1.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -269.688363304941     Delta-E=       -6.809759223932 Rises=F Damp=T
 DIIS: error= 3.97D-01 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -269.688363304941     IErMin= 2 ErrMin= 3.97D-01
 ErrMax= 3.97D-01  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D+00 BMatP= 8.77D+00
 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00
 Coeff-Com: -0.264D+01 0.364D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.000D+00 0.100D+01
 Gap=     0.012 Goal=   None    Shift=    0.000
 RMSDP=2.79D-01 MaxDP=6.84D+00 DE=-6.81D+00 OVMax= 3.76D-01

 Cycle   3  Pass 1  IDiag  1:
 E= -282.683272800034     Delta-E=      -12.994909495093 Rises=F Damp=F
 DIIS: error= 2.30D-01 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -282.683272800034     IErMin= 3 ErrMin= 2.30D-01
 ErrMax= 2.30D-01  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D+00 BMatP= 4.77D+00
 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00
 EnCoef did    34 forward-backward iterations
 Coeff-Com: -0.259D+01 0.357D+01 0.147D-01
 Coeff-En:   0.249D+00 0.209D-02 0.748D+00
 Coeff:      0.249D+00 0.209D-02 0.748D+00
 Gap=    -0.350 Goal=   None    Shift=    0.000
 RMSDP=1.60D-01 MaxDP=3.06D+00 DE=-1.30D+01 OVMax= 9.60D-01

 Cycle   4  Pass 1  IDiag  1:
 E= -287.240081176868     Delta-E=       -4.556808376834 Rises=F Damp=F
 DIIS: error= 1.65D-01 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -287.240081176868     IErMin= 4 ErrMin= 1.65D-01
 ErrMax= 1.65D-01  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D+00 BMatP= 3.13D+00
 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00
 EnCoef did    27 forward-backward iterations
 Coeff-Com: -0.208D+01 0.285D+01-0.412D-01 0.275D+00
 Coeff-En:   0.474D-01 0.562D-03 0.902D-01 0.862D+00
 Coeff:      0.474D-01 0.562D-03 0.902D-01 0.862D+00
 Gap=    -0.757 Goal=   None    Shift=    0.000
 RMSDP=4.46D-02 MaxDP=9.44D-01 DE=-4.56D+00 OVMax= 8.45D-01

 Cycle   5  Pass 1  IDiag  1:
 E= -286.782423427948     Delta-E=        0.457657748920 Rises=F Damp=F
 DIIS: error= 1.36D-01 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 4 EnMin= -287.240081176868     IErMin= 5 ErrMin= 1.36D-01
 ErrMax= 1.36D-01  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D+00 BMatP= 1.95D+00
 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00
 Coeff-Com: -0.164D+01 0.224D+01-0.502D-01 0.312D+00 0.139D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.551D+00 0.449D+00
 Coeff:      0.000D+00 0.000D+00 0.000D+00 0.551D+00 0.449D+00
 Gap=     0.219 Goal=   None    Shift=    0.000
 RMSDP=3.81D-02 MaxDP=8.76D-01 DE= 4.58D-01 OVMax= 4.45D-01

 Cycle   6  Pass 1  IDiag  1:
 E= -288.950840279421     Delta-E=       -2.168416851474 Rises=F Damp=F
 DIIS: error= 5.45D-02 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -288.950840279421     IErMin= 6 ErrMin= 5.45D-02
 ErrMax= 5.45D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.94D-02 BMatP= 1.78D+00
 IDIUse=3 WtCom= 4.55D-01 WtEn= 5.45D-01
 Coeff-Com: -0.545D+00 0.723D+00 0.330D-01 0.139D+00 0.177D-01 0.633D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.248D+00 0.329D+00 0.150D-01 0.635D-01 0.807D-02 0.833D+00
 Gap=     0.536 Goal=   None    Shift=    0.000
 RMSDP=9.57D-03 MaxDP=1.35D-01 DE=-2.17D+00 OVMax= 1.40D-01

 Cycle   7  Pass 1  IDiag  1:
 E= -288.818636807374     Delta-E=        0.132203472047 Rises=F Damp=F
 DIIS: error= 1.01D-01 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 6 EnMin= -288.950840279421     IErMin= 6 ErrMin= 5.45D-02
 ErrMax= 1.01D-01  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-01 BMatP= 7.94D-02
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.763D+00
 Coeff-En:   0.237D+00
 Coeff:      0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.763D+00
 Coeff:      0.237D+00
 Gap=     0.437 Goal=   None    Shift=    0.000
 RMSDP=4.37D-03 MaxDP=6.56D-02 DE= 1.32D-01 OVMax= 7.34D-02

 Cycle   8  Pass 1  IDiag  1:
 E= -288.992381828228     Delta-E=       -0.173745020853 Rises=F Damp=F
 DIIS: error= 2.84D-02 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -288.992381828228     IErMin= 8 ErrMin= 2.84D-02
 ErrMax= 2.84D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-02 BMatP= 7.94D-02
 IDIUse=3 WtCom= 7.16D-01 WtEn= 2.84D-01
 Coeff-Com: -0.997D-02 0.130D-01 0.168D-02-0.892D-03-0.665D-02 0.980D-01
 Coeff-Com: -0.287D+00 0.119D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.195D+00
 Coeff-En:   0.000D+00 0.805D+00
 Coeff:     -0.713D-02 0.932D-02 0.121D-02-0.638D-03-0.476D-02 0.125D+00
 Coeff:     -0.206D+00 0.108D+01
 Gap=     0.343 Goal=   None    Shift=    0.000
 RMSDP=1.64D-03 MaxDP=2.57D-02 DE=-1.74D-01 OVMax= 2.83D-02

 Cycle   9  Pass 1  IDiag  1:
 E= -289.005166111064     Delta-E=       -0.012784282836 Rises=F Damp=F
 DIIS: error= 2.31D-03 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -289.005166111064     IErMin= 9 ErrMin= 2.31D-03
 ErrMax= 2.31D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-04 BMatP= 1.94D-02
 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.31D-02
 Coeff-Com: -0.828D-02 0.105D-01 0.187D-03-0.598D-03-0.272D-02-0.148D-01
 Coeff-Com:  0.655D-02 0.215D-01 0.988D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.809D-02 0.102D-01 0.182D-03-0.584D-03-0.266D-02-0.144D-01
 Coeff:      0.640D-02 0.211D-01 0.988D+00
 Gap=     0.345 Goal=   None    Shift=    0.000
 RMSDP=4.11D-04 MaxDP=5.59D-03 DE=-1.28D-02 OVMax= 6.91D-03

 Cycle  10  Pass 1  IDiag  1:
 E= -289.005264977544     Delta-E=       -0.000098866480 Rises=F Damp=F
 DIIS: error= 2.15D-03 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -289.005264977544     IErMin=10 ErrMin= 2.15D-03
 ErrMax= 2.15D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 1.60D-04
 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.15D-02
 Coeff-Com:  0.159D-02-0.223D-02-0.948D-04 0.169D-03-0.240D-03-0.167D-01
 Coeff-Com:  0.361D-02-0.842D-01 0.275D+00 0.823D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.251D+00 0.749D+00
 Coeff:      0.156D-02-0.218D-02-0.928D-04 0.165D-03-0.235D-03-0.164D-01
 Coeff:      0.353D-02-0.824D-01 0.275D+00 0.821D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 RMSDP=1.69D-04 MaxDP=2.16D-03 DE=-9.89D-05 OVMax= 2.27D-03

 Cycle  11  Pass 1  IDiag  1:
 E= -289.005333813161     Delta-E=       -0.000068835617 Rises=F Damp=F
 DIIS: error= 5.99D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -289.005333813161     IErMin=11 ErrMin= 5.99D-04
 ErrMax= 5.99D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.24D-06 BMatP= 1.10D-04
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.99D-03
 Coeff-Com:  0.394D-03-0.556D-03-0.491D-04 0.217D-03 0.939D-04 0.773D-03
 Coeff-Com: -0.556D-03 0.761D-02-0.134D+00 0.831D-01 0.104D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.392D-03-0.553D-03-0.488D-04 0.215D-03 0.934D-04 0.768D-03
 Coeff:     -0.553D-03 0.756D-02-0.133D+00 0.826D-01 0.104D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 RMSDP=4.10D-05 MaxDP=6.01D-04 DE=-6.88D-05 OVMax= 1.47D-03

 Cycle  12  Pass 1  IDiag  1:
 E= -289.005341953204     Delta-E=       -0.000008140043 Rises=F Damp=F
 DIIS: error= 1.21D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -289.005341953204     IErMin=12 ErrMin= 1.21D-04
 ErrMax= 1.21D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-07 BMatP= 9.24D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03
 Coeff-Com:  0.219D-04-0.285D-04 0.103D-04-0.341D-04 0.119D-04 0.165D-02
 Coeff-Com: -0.262D-02 0.132D-01-0.227D-01-0.400D-01-0.293D+00 0.134D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.218D-04-0.284D-04 0.103D-04-0.341D-04 0.119D-04 0.165D-02
 Coeff:     -0.261D-02 0.132D-01-0.227D-01-0.400D-01-0.293D+00 0.134D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 RMSDP=2.23D-05 MaxDP=3.07D-04 DE=-8.14D-06 OVMax= 7.89D-04

 Cycle  13  Pass 1  IDiag  1:
 E= -289.005342660065     Delta-E=       -0.000000706861 Rises=F Damp=F
 DIIS: error= 1.56D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -289.005342660065     IErMin=13 ErrMin= 1.56D-05
 ErrMax= 1.56D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-08 BMatP= 4.00D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.790D-05 0.131D-04-0.358D-05-0.276D-04-0.332D-05-0.762D-03
 Coeff-Com:  0.442D-03-0.528D-02 0.259D-01 0.117D-01-0.539D-01-0.401D+00
 Coeff-Com:  0.142D+01
 Coeff:     -0.790D-05 0.131D-04-0.358D-05-0.276D-04-0.332D-05-0.762D-03
 Coeff:      0.442D-03-0.528D-02 0.259D-01 0.117D-01-0.539D-01-0.401D+00
 Coeff:      0.142D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 RMSDP=9.19D-06 MaxDP=1.29D-04 DE=-7.07D-07 OVMax= 3.16D-04

 Cycle  14  Pass 1  IDiag  1:
 E= -289.005342722346     Delta-E=       -0.000000062281 Rises=F Damp=F
 DIIS: error= 9.54D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -289.005342722346     IErMin=14 ErrMin= 9.54D-06
 ErrMax= 9.54D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-09 BMatP= 1.32D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.932D-05 0.136D-04 0.395D-06 0.151D-04-0.928D-05 0.130D-03
 Coeff-Com: -0.116D-03 0.995D-03-0.512D-02-0.241D-02 0.399D-01 0.710D-02
 Coeff-Com: -0.459D+00 0.142D+01
 Coeff:     -0.932D-05 0.136D-04 0.395D-06 0.151D-04-0.928D-05 0.130D-03
 Coeff:     -0.116D-03 0.995D-03-0.512D-02-0.241D-02 0.399D-01 0.710D-02
 Coeff:     -0.459D+00 0.142D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 RMSDP=3.08D-06 MaxDP=4.53D-05 DE=-6.23D-08 OVMax= 9.72D-05

 Cycle  15  Pass 1  IDiag  1:
 E= -289.005342729429     Delta-E=       -0.000000007083 Rises=F Damp=F
 DIIS: error= 5.38D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -289.005342729429     IErMin=15 ErrMin= 5.38D-06
 ErrMax= 5.38D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-10 BMatP= 2.89D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.224D-05 0.314D-05 0.174D-06 0.154D-05-0.143D-05 0.484D-04
 Coeff-Com: -0.361D-04 0.160D-03-0.788D-03-0.104D-02-0.333D-02 0.309D-01
 Coeff-Com: -0.465D-02-0.392D+00 0.137D+01
 Coeff:     -0.224D-05 0.314D-05 0.174D-06 0.154D-05-0.143D-05 0.484D-04
 Coeff:     -0.361D-04 0.160D-03-0.788D-03-0.104D-02-0.333D-02 0.309D-01
 Coeff:     -0.465D-02-0.392D+00 0.137D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 RMSDP=8.76D-07 MaxDP=1.43D-05 DE=-7.08D-09 OVMax= 2.05D-05

 Cycle  16  Pass 1  IDiag  1:
 E= -289.005342730349     Delta-E=       -0.000000000920 Rises=F Damp=F
 DIIS: error= 1.11D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -289.005342730349     IErMin=16 ErrMin= 1.11D-06
 ErrMax= 1.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-11 BMatP= 7.65D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.112D-06 0.159D-06 0.843D-07-0.575D-06 0.372D-06-0.877D-05
 Coeff-Com: -0.229D-05-0.444D-04 0.429D-03 0.113D-03-0.110D-02-0.685D-02
 Coeff-Com:  0.307D-01-0.210D-01-0.246D+00 0.124D+01
 Coeff:     -0.112D-06 0.159D-06 0.843D-07-0.575D-06 0.372D-06-0.877D-05
 Coeff:     -0.229D-05-0.444D-04 0.429D-03 0.113D-03-0.110D-02-0.685D-02
 Coeff:      0.307D-01-0.210D-01-0.246D+00 0.124D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 RMSDP=1.57D-07 MaxDP=2.93D-06 DE=-9.20D-10 OVMax= 4.32D-06

 Cycle  17  Pass 1  IDiag  1:
 E= -289.005342730384     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 9.01D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -289.005342730384     IErMin=17 ErrMin= 9.01D-08
 ErrMax= 9.01D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-13 BMatP= 3.30D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.949D-07-0.124D-06-0.265D-07-0.138D-06 0.925D-07 0.708D-06
 Coeff-Com:  0.695D-06 0.108D-04-0.792D-04-0.444D-04 0.412D-03 0.476D-03
 Coeff-Com: -0.765D-02 0.207D-01-0.490D-02-0.236D+00 0.123D+01
 Coeff:      0.949D-07-0.124D-06-0.265D-07-0.138D-06 0.925D-07 0.708D-06
 Coeff:      0.695D-06 0.108D-04-0.792D-04-0.444D-04 0.412D-03 0.476D-03
 Coeff:     -0.765D-02 0.207D-01-0.490D-02-0.236D+00 0.123D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 RMSDP=3.01D-08 MaxDP=5.03D-07 DE=-3.50D-11 OVMax= 6.91D-07

 Cycle  18  Pass 1  IDiag  1:
 E= -289.005342730384     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 2.84D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -289.005342730384     IErMin=18 ErrMin= 2.84D-08
 ErrMax= 2.84D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-14 BMatP= 3.96D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-1.53D-14
 Inversion failed.  Reducing to 17 matrices.
 Coeff-Com: -0.552D-09 0.381D-08 0.200D-07-0.869D-08 0.145D-06-0.199D-06
 Coeff-Com:  0.132D-06-0.136D-05 0.142D-04-0.771D-04 0.237D-03 0.541D-03
 Coeff-Com: -0.362D-02 0.951D-02-0.699D-03-0.216D+00 0.121D+01
 Coeff:     -0.552D-09 0.381D-08 0.200D-07-0.869D-08 0.145D-06-0.199D-06
 Coeff:      0.132D-06-0.136D-05 0.142D-04-0.771D-04 0.237D-03 0.541D-03
 Coeff:     -0.362D-02 0.951D-02-0.699D-03-0.216D+00 0.121D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 RMSDP=4.85D-09 MaxDP=8.76D-08 DE= 1.14D-13 OVMax= 1.00D-07

 Error on total polarization charges =  0.05060
 SCF Done:  E(RwB97XD) =  -289.005342730     A.U. after   18 cycles
            NFock= 18  Conv=0.48D-08     -V/T= 2.3129
 KE= 2.201343839178D+02 PE=-8.439562042965D+02 EE= 2.614352671051D+02
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       3.15
 (included in total energy above)
 Leave Link  502 at Thu Nov  9 13:42:42 2017, MaxMem=  3014656000 cpu:        33.6
 (Enter /mnt/data/applications/G09/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (A') (A') (A') (A') (A") (A') (A') (A') (A') (A")
                 (A') (A') (A") (A") (A') (A')
       Virtual   (A') (A") (A') (A') (A') (A") (A') (A') (A") (A')
                 (A') (A") (A') (A') (A") (A') (A') (A') (A') (A")
                 (A') (A') (A") (A') (A") (A') (A") (A') (A') (A')
                 (A') (A") (A') (A") (A') (A") (A') (A') (A') (A")
                 (A') (A') (A") (A') (A') (A") (A') (A') (A")
 The electronic state is 1-A'.
 Alpha  occ. eigenvalues --  -14.42621 -10.29799  -4.36102  -2.86882  -2.86193
 Alpha  occ. eigenvalues --   -2.86193  -0.96838  -0.52007  -0.42015  -0.40743
 Alpha  occ. eigenvalues --   -0.40743  -0.32064  -0.32062  -0.31978  -0.31978
 Alpha  occ. eigenvalues --   -0.29996
 Alpha virt. eigenvalues --    0.04178   0.06026   0.06026   0.07378   0.10502
 Alpha virt. eigenvalues --    0.10944   0.10945   0.16278   0.16278   0.20070
 Alpha virt. eigenvalues --    0.23320   0.23877   0.23877   0.26969   0.27852
 Alpha virt. eigenvalues --    0.27854   0.34667   0.46679   0.79920   0.79922
 Alpha virt. eigenvalues --    0.84356   0.94776   0.94786   0.96014   1.01001
 Alpha virt. eigenvalues --    1.01002   1.10367   1.10368   1.19154   1.31476
 Alpha virt. eigenvalues --    1.54038   1.64090   1.64091   1.73843   1.73845
 Alpha virt. eigenvalues --    2.07208   2.07209   2.59212   2.71477   2.71477
 Alpha virt. eigenvalues --    3.05000   5.82885   8.71790   8.71790   8.71975
 Alpha virt. eigenvalues --    8.71976   8.72090   8.72306   8.72306
          Condensed to atoms (all electrons):
               1          2          3
     1  Cu  18.407252   0.208686   0.042148
     2  C    0.208686   4.768488   0.719112
     3  N    0.042148   0.719112   6.884370
 Mulliken charges:
               1
     1  Cu   0.341915
     2  C    0.303715
     3  N   -0.645630
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  Cu   0.341915
     2  C    0.303715
     3  N   -0.645630
 Electronic spatial extent (au):  <R**2>=            261.1732
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.0029    Y=             11.0767    Z=              0.0000  Tot=             11.0767
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -23.4481   YY=            -34.3673   ZZ=            -23.4480
   XY=             -0.0282   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              3.6397   YY=             -7.2795   ZZ=              3.6398
   XY=             -0.0282   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -0.0225  YYY=             92.7720  ZZZ=              0.0000  XYY=              0.0556
  XXY=             15.8484  XXZ=              0.0000  XZZ=             -0.0075  YZZ=             15.8483
  YYZ=              0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=            -26.3061 YYYY=           -419.2835 ZZZZ=            -26.3049 XXXY=             -0.0830
 XXXZ=              0.0000 YYYX=             -0.2562 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=            -58.2713 XXZZ=             -8.7685 YYZZ=            -58.2708
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=             -0.0277
 N-N= 7.338121054329D+01 E-N=-8.439562058714D+02  KE= 2.201343839178D+02
 Symmetry A'   KE= 1.701593912958D+02
 Symmetry A"   KE= 4.997499262193D+01
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Nov  9 13:42:42 2017, MaxMem=  3014656000 cpu:         1.4
 (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.
   2 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=     190 NPrTT=     954 LenC2=     190 LenP2D=     849.
 LDataN:  DoStor=T MaxTD1= 7 Len=  274
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     253
 Leave Link  701 at Thu Nov  9 13:42:43 2017, MaxMem=  3014656000 cpu:         6.3
 (Enter /mnt/data/applications/G09/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Nov  9 13:42:43 2017, MaxMem=  3014656000 cpu:         0.2
 (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=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=T KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         1 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 Nov  9 13:42:46 2017, MaxMem=  3014656000 cpu:        21.9
 (Enter /mnt/data/applications/G09/g09/l716.exe)
 Dipole        =-1.14795955D-03 4.35790518D+00-5.26104645D-17
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       29           0.000328025   -0.004509459   -0.000350781
      2        6           0.000134302    0.001253175    0.000188316
      3        7          -0.000462327    0.003256284    0.000162465
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004509459 RMS     0.001915821
 Leave Link  716 at Thu Nov  9 13:42:46 2017, MaxMem=  3014656000 cpu:         0.2
 (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     0.004537179 RMS     0.002803824
 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 = .28038D-02 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           0.17784
           R2           0.00000   1.19880
           A1           0.00000   0.00000   0.04700
           A2           0.00000   0.00000   0.00000   0.04700
 ITU=  0
     Eigenvalues ---    0.04700   0.17781   1.19856
 RFO step:  Lambda=-1.24921341D-04 EMin= 4.69961426D-02
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.01102144 RMS(Int)=  0.00072091
 Iteration  2 RMS(Cart)=  0.00000136 RMS(Int)=  0.00072091
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00072091
 ITry= 1 IFail=0 DXMaxC= 1.78D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 ClnCor:  largest displacement from symmetrization is 1.83D-15 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.60883  -0.00454   0.00000  -0.02550  -0.02550   3.58333
    R2        2.21593  -0.00329   0.00000  -0.00275  -0.00275   2.21318
    A1        3.13427   0.00014   0.00000   0.00126   0.00072   3.13498
    A2        3.14456  -0.00001   0.00000   0.00105  -0.00029   3.14427
         Item               Value     Threshold  Converged?
 Maximum Force            0.004537     0.000450     NO 
 RMS     Force            0.002804     0.000300     NO 
 Maximum Displacement     0.017810     0.001800     NO 
 RMS     Displacement     0.011022     0.001200     NO 
 Predicted change in Energy=-6.248437D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Nov  9 13:42:46 2017, MaxMem=  3014656000 cpu:         0.2
 (Enter /mnt/data/applications/G09/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         29           0        0.062272   -1.392021   -0.094297
      2          6           0        0.235241   -3.275711   -0.226343
      3          7           0        0.349780   -4.438621   -0.304737
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  Cu   0.000000
     2  C    1.896218   0.000000
     3  N    3.067363   1.171164   0.000000
 Stoichiometry    CCuN
 Framework group  CS[SG(CCuN)]
 Deg. of freedom     3
 Full point group                 CS      NOp   2
 RotChk:  IX=0 Diff= 1.06D-04
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         29           0        0.000000    0.782115    0.000000
      2          6           0        0.003373   -1.114100    0.000000
      3          7           0       -0.002891   -2.285247    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):2143556.8736499      3.9997900      3.9997825
 Leave Link  202 at Thu Nov  9 13:42:47 2017, MaxMem=  3014656000 cpu:         0.0
 (Enter /mnt/data/applications/G09/g09/l301.exe)
 Basis read from rwf:  (5D, 7F)
 Pseudo-potential data read from rwf file.
 There are    51 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    21 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    45 symmetry adapted basis functions of A'  symmetry.
 There are    20 symmetry adapted basis functions of A"  symmetry.
    65 basis functions,   126 primitive gaussians,    72 cartesian basis functions
    16 alpha electrons       16 beta electrons
       nuclear repulsion energy        73.7361625394 Hartrees.
 IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121
  HFx wShort=  0.000000 wLong=  0.200000 cFull=  0.222036 cShort=  0.000000 cLong=  0.777964
  DFx wShort=  0.000000 wLong=  0.200000 cFull=  0.000000 cShort=  0.000000 cLong=  1.000000
 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=       -0.0003640224 Hartrees.
 Nuclear repulsion after empirical dispersion term =       73.7357985171 Hartrees.
 No density basis found on file   724.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=    3.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Acetonitrile, Eps=  35.688000 Eps(inf)=   1.806874
 ------------------------------------------------------------------------------
 Spheres list:
 ISph  on   Nord     Re0    Alpha      Xe            Ye            Ze
    1  Cu      1    1.4000  1.000      0.000000      0.782115      0.000000
    2   C      2    1.8500  1.000      0.003373     -1.114100      0.000000
    3   N      3    1.8900  1.000     -0.002891     -2.285247      0.000000
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =       3
 GePol: Total number of spheres                      =       3
 GePol: Number of exposed spheres                    =       3 (100.00%)
 GePol: Number of points                             =     510
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.11D-02
 GePol: Maximum weight of points                     =    0.18656
 GePol: Number of points with low weight             =       2
 GePol: Fraction of low-weight points (<1% of avg)   =       0.39%
 GePol: Cavity surface area                          =     68.700 Ang**2
 GePol: Cavity volume                                =     47.370 Ang**3
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 PCM non-electrostatic energy =         0.0050060344 Hartrees.
 Nuclear repulsion after PCM non-electrostatic terms =       73.7408045515 Hartrees.
 Leave Link  301 at Thu Nov  9 13:42:47 2017, MaxMem=  3014656000 cpu:         0.8
 (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.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=     190 NPrTT=     954 LenC2=     190 LenP2D=     849.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 NBasis=    65 RedAO= T EigKep=  1.58D-03  NBF=    45    20
 NBsUse=    65 1.00D-06 EigRej= -1.00D+00 NBFU=    45    20
 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=    72    72    72    72    72 MxSgAt=     3 MxSgA2=     3.
 Leave Link  302 at Thu Nov  9 13:42:47 2017, MaxMem=  3014656000 cpu:         1.7
 (Enter /mnt/data/applications/G09/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Nov  9 13:42:47 2017, MaxMem=  3014656000 cpu:         0.2
 (Enter /mnt/data/applications/G09/g09/l401.exe)
 Initial guess from the checkpoint file:  "cucn.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000   -0.000021 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess orbital symmetries:
       Occupied  (A') (A') (A') (A') (A") (A') (A') (A') (A') (A")
                 (A') (A') (A") (A") (A') (A')
       Virtual   (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
                 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
                 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
                 (A') (A') (A') (A") (A") (A") (A") (A") (A") (A")
                 (A") (A") (A") (A") (A") (A") (A") (A") (A")
 The electronic state of the initial guess is 1-A'.
 Leave Link  401 at Thu Nov  9 13:42:47 2017, MaxMem=  3014656000 cpu:         1.1
 (Enter /mnt/data/applications/G09/g09/l502.exe)
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 Keep R1 ints in memory in symmetry-blocked form, NReq=8911907.
 IVT=       35223 IEndB=       35223 NGot=  3014656000 MDV=  3013434558
 LenX=  3013434558 LenY=  3013428933
 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=   2145 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.

 Cycle   1  Pass 1  IDiag  1:
 Inv3:  Mode=1 IEnd=      780300.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.44D-15 for    229.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.76D-15 for    160     28.
 Iteration    1 A^-1*A deviation from unit magnitude is 3.33D-15 for    189.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.26D-16 for    429    395.
 E= -289.005407932384    
 DIIS: error= 5.77D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -289.005407932384     IErMin= 1 ErrMin= 5.77D-04
 ErrMax= 5.77D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-05 BMatP= 2.43D-05
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.77D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.465 Goal=   None    Shift=    0.000
 RMSDP=3.48D-04 MaxDP=6.00D-03              OVMax= 1.75D-03

 Cycle   2  Pass 1  IDiag  1:
 E= -289.005431901546     Delta-E=       -0.000023969161 Rises=F Damp=F
 DIIS: error= 1.81D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -289.005431901546     IErMin= 2 ErrMin= 1.81D-04
 ErrMax= 1.81D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-06 BMatP= 2.43D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03
 Coeff-Com:  0.858D-01 0.914D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.856D-01 0.914D+00
 Gap=     0.343 Goal=   None    Shift=    0.000
 RMSDP=6.16D-05 MaxDP=8.00D-04 DE=-2.40D-05 OVMax= 8.20D-04

 Cycle   3  Pass 1  IDiag  1:
 E= -289.005432946251     Delta-E=       -0.000001044705 Rises=F Damp=F
 DIIS: error= 1.87D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -289.005432946251     IErMin= 2 ErrMin= 1.81D-04
 ErrMax= 1.87D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-06 BMatP= 2.71D-06
 IDIUse=3 WtCom= 4.22D-01 WtEn= 5.78D-01
 Coeff-Com: -0.408D-01 0.531D+00 0.509D+00
 Coeff-En:   0.000D+00 0.379D+00 0.621D+00
 Coeff:     -0.172D-01 0.444D+00 0.574D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 RMSDP=2.52D-05 MaxDP=3.05D-04 DE=-1.04D-06 OVMax= 5.92D-04

 Cycle   4  Pass 1  IDiag  1:
 E= -289.005435343586     Delta-E=       -0.000002397335 Rises=F Damp=F
 DIIS: error= 1.09D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -289.005435343586     IErMin= 4 ErrMin= 1.09D-04
 ErrMax= 1.09D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-07 BMatP= 2.71D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03
 Coeff-Com: -0.257D-01 0.498D-01 0.293D+00 0.683D+00
 Coeff-En:   0.000D+00 0.000D+00 0.116D-01 0.988D+00
 Coeff:     -0.257D-01 0.498D-01 0.293D+00 0.683D+00
 Gap=     0.343 Goal=   None    Shift=    0.000
 RMSDP=1.39D-05 MaxDP=1.88D-04 DE=-2.40D-06 OVMax= 1.66D-04

 Cycle   5  Pass 1  IDiag  1:
 E= -289.005435722696     Delta-E=       -0.000000379110 Rises=F Damp=F
 DIIS: error= 1.46D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -289.005435722696     IErMin= 5 ErrMin= 1.46D-05
 ErrMax= 1.46D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-08 BMatP= 4.43D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.193D-02-0.626D-01 0.361D-01 0.213D+00 0.816D+00
 Coeff:     -0.193D-02-0.626D-01 0.361D-01 0.213D+00 0.816D+00
 Gap=     0.343 Goal=   None    Shift=    0.000
 RMSDP=6.35D-06 MaxDP=1.03D-04 DE=-3.79D-07 OVMax= 1.94D-04

 Cycle   6  Pass 1  IDiag  1:
 E= -289.005435767119     Delta-E=       -0.000000044423 Rises=F Damp=F
 DIIS: error= 2.19D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -289.005435767119     IErMin= 5 ErrMin= 1.46D-05
 ErrMax= 2.19D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-08 BMatP= 1.75D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.348D-02-0.513D-01-0.435D-01-0.480D-01 0.551D+00 0.588D+00
 Coeff:      0.348D-02-0.513D-01-0.435D-01-0.480D-01 0.551D+00 0.588D+00
 Gap=     0.343 Goal=   None    Shift=    0.000
 RMSDP=3.81D-06 MaxDP=5.01D-05 DE=-4.44D-08 OVMax= 9.02D-05

 Cycle   7  Pass 1  IDiag  1:
 E= -289.005435788193     Delta-E=       -0.000000021074 Rises=F Damp=F
 DIIS: error= 5.26D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -289.005435788193     IErMin= 7 ErrMin= 5.26D-06
 ErrMax= 5.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.96D-10 BMatP= 1.64D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.162D-03 0.220D-01-0.231D-02-0.691D-01-0.178D+00-0.109D+00
 Coeff-Com:  0.134D+01
 Coeff:     -0.162D-03 0.220D-01-0.231D-02-0.691D-01-0.178D+00-0.109D+00
 Coeff:      0.134D+01
 Gap=     0.343 Goal=   None    Shift=    0.000
 RMSDP=2.49D-06 MaxDP=3.89D-05 DE=-2.11D-08 OVMax= 9.33D-05

 Cycle   8  Pass 1  IDiag  1:
 E= -289.005435794186     Delta-E=       -0.000000005993 Rises=F Damp=F
 DIIS: error= 1.82D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -289.005435794186     IErMin= 8 ErrMin= 1.82D-06
 ErrMax= 1.82D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-10 BMatP= 7.96D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.612D-03 0.727D-02 0.795D-02 0.963D-02-0.589D-01-0.937D-01
 Coeff-Com: -0.217D+00 0.135D+01
 Coeff:     -0.612D-03 0.727D-02 0.795D-02 0.963D-02-0.589D-01-0.937D-01
 Coeff:     -0.217D+00 0.135D+01
 Gap=     0.343 Goal=   None    Shift=    0.000
 RMSDP=1.08D-06 MaxDP=1.89D-05 DE=-5.99D-09 OVMax= 4.27D-05

 Cycle   9  Pass 1  IDiag  1:
 E= -289.005435795071     Delta-E=       -0.000000000885 Rises=F Damp=F
 DIIS: error= 3.21D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -289.005435795071     IErMin= 9 ErrMin= 3.21D-07
 ErrMax= 3.21D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-12 BMatP= 1.01D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.851D-04-0.283D-02-0.117D-02 0.314D-02 0.261D-01 0.260D-01
 Coeff-Com: -0.925D-01-0.162D+00 0.120D+01
 Coeff:      0.851D-04-0.283D-02-0.117D-02 0.314D-02 0.261D-01 0.260D-01
 Coeff:     -0.925D-01-0.162D+00 0.120D+01
 Gap=     0.343 Goal=   None    Shift=    0.000
 RMSDP=2.36D-07 MaxDP=4.93D-06 DE=-8.85D-10 OVMax= 6.46D-06

 Cycle  10  Pass 1  IDiag  1:
 E= -289.005435795103     Delta-E=       -0.000000000032 Rises=F Damp=F
 DIIS: error= 7.15D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -289.005435795103     IErMin=10 ErrMin= 7.15D-08
 ErrMax= 7.15D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-13 BMatP= 4.33D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.229D-04-0.145D-03-0.218D-03-0.592D-03 0.528D-03 0.385D-02
 Coeff-Com:  0.137D-01-0.477D-01-0.143D+00 0.117D+01
 Coeff:      0.229D-04-0.145D-03-0.218D-03-0.592D-03 0.528D-03 0.385D-02
 Coeff:      0.137D-01-0.477D-01-0.143D+00 0.117D+01
 Gap=     0.343 Goal=   None    Shift=    0.000
 RMSDP=5.54D-08 MaxDP=1.35D-06 DE=-3.21D-11 OVMax= 9.77D-07

 Cycle  11  Pass 1  IDiag  1:
 E= -289.005435795105     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 1.90D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -289.005435795105     IErMin=11 ErrMin= 1.90D-08
 ErrMax= 1.90D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-14 BMatP= 2.81D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.138D-04 0.314D-03 0.138D-03-0.224D-03-0.274D-02-0.297D-02
 Coeff-Com:  0.576D-02 0.281D-01-0.100D+00-0.171D+00 0.124D+01
 Coeff:     -0.138D-04 0.314D-03 0.138D-03-0.224D-03-0.274D-02-0.297D-02
 Coeff:      0.576D-02 0.281D-01-0.100D+00-0.171D+00 0.124D+01
 Gap=     0.343 Goal=   None    Shift=    0.000
 RMSDP=1.42D-08 MaxDP=3.02D-07 DE=-1.19D-12 OVMax= 3.12D-07

 Cycle  12  Pass 1  IDiag  1:
 E= -289.005435795105     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 3.32D-09 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -289.005435795105     IErMin=12 ErrMin= 3.32D-09
 ErrMax= 3.32D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.91D-16 BMatP= 2.43D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.181D-05-0.629D-04-0.197D-04 0.104D-03 0.540D-03 0.518D-03
 Coeff-Com: -0.194D-02-0.447D-02 0.286D-01 0.345D-02-0.343D+00 0.132D+01
 Coeff:      0.181D-05-0.629D-04-0.197D-04 0.104D-03 0.540D-03 0.518D-03
 Coeff:     -0.194D-02-0.447D-02 0.286D-01 0.345D-02-0.343D+00 0.132D+01
 Gap=     0.343 Goal=   None    Shift=    0.000
 RMSDP=2.46D-09 MaxDP=4.39D-08 DE=-4.55D-13 OVMax= 5.64D-08

 Error on total polarization charges =  0.05061
 SCF Done:  E(RwB97XD) =  -289.005435795     A.U. after   12 cycles
            NFock= 12  Conv=0.25D-08     -V/T= 2.3129
 KE= 2.201300834811D+02 PE=-8.446487038652D+02 EE= 2.617723800376D+02
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       3.14
 (included in total energy above)
 Leave Link  502 at Thu Nov  9 13:42:51 2017, MaxMem=  3014656000 cpu:        28.1
 (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.
   2 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=     190 NPrTT=     954 LenC2=     190 LenP2D=     849.
 LDataN:  DoStor=T MaxTD1= 7 Len=  274
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     253
 Leave Link  701 at Thu Nov  9 13:42:52 2017, MaxMem=  3014656000 cpu:         6.1
 (Enter /mnt/data/applications/G09/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Nov  9 13:42:52 2017, MaxMem=  3014656000 cpu:         0.2
 (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=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=T KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         1 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 Nov  9 13:42:55 2017, MaxMem=  3014656000 cpu:        22.1
 (Enter /mnt/data/applications/G09/g09/l716.exe)
 Dipole        =-1.03996042D-03 4.34046461D+00-3.65918749D-17
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       29           0.000135520   -0.002319890   -0.000193848
      2        6          -0.000024795    0.002500389    0.000257787
      3        7          -0.000110725   -0.000180499   -0.000063940
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002500389 RMS     0.001145318
 Leave Link  716 at Thu Nov  9 13:42:55 2017, MaxMem=  3014656000 cpu:         0.2
 (Enter /mnt/data/applications/G09/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002334154 RMS     0.001170738
 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 = .11707D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -9.31D-05 DEPred=-6.25D-05 R= 1.49D+00
 TightC=F SS=  1.41D+00  RLast= 2.57D-02 DXNew= 5.0454D-01 7.6985D-02
 Trust test= 1.49D+00 RLast= 2.57D-02 DXMaxT set to 3.00D-01
 The second derivative matrix:
                          R1        R2        A1        A2
           R1           0.08675
           R2          -0.00378   1.29406
           A1          -0.00124  -0.00298   0.04707
           A2           0.00100   0.00198  -0.00005   0.04702
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.04700   0.08677   1.29394
 RFO step:  Lambda=-7.33394240D-06 EMin= 4.69958994D-02
 Quartic linear search produced a step of  0.76021.
 Iteration  1 RMS(Cart)=  0.00930901 RMS(Int)=  0.00064077
 Iteration  2 RMS(Cart)=  0.00000108 RMS(Int)=  0.00064077
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00064077
 ITry= 1 IFail=0 DXMaxC= 1.51D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 ClnCor:  largest displacement from symmetrization is 3.56D-15 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.58333  -0.00233  -0.01939  -0.00343  -0.02282   3.56051
    R2        2.21318   0.00017  -0.00209   0.00218   0.00010   2.21327
    A1        3.13498   0.00006   0.00054   0.00078   0.00084   3.13583
    A2        3.14427   0.00004  -0.00022   0.00107  -0.00034   3.14393
         Item               Value     Threshold  Converged?
 Maximum Force            0.002334     0.000450     NO 
 RMS     Force            0.001171     0.000300     NO 
 Maximum Displacement     0.015096     0.001800     NO 
 RMS     Displacement     0.009309     0.001200     NO 
 Predicted change in Energy=-3.067184D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Nov  9 13:42:55 2017, MaxMem=  3014656000 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         29           0        0.062864   -1.400009   -0.094914
      2          6           0        0.235267   -3.271669   -0.225899
      3          7           0        0.349162   -4.434674   -0.304564
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  Cu   0.000000
     2  C    1.884141   0.000000
     3  N    3.055342   1.171214   0.000000
 Stoichiometry    CCuN
 Framework group  CS[SG(CCuN)]
 Deg. of freedom     3
 Full point group                 CS      NOp   2
 RotChk:  IX=0 Diff= 1.25D-04
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         29           0        0.000000    0.778386    0.000000
      2          6           0        0.002939   -1.105753    0.000000
      3          7           0       -0.002519   -2.276954    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):2826104.0030499      4.0354558      4.0354500
 Leave Link  202 at Thu Nov  9 13:42:55 2017, MaxMem=  3014656000 cpu:         0.0
 (Enter /mnt/data/applications/G09/g09/l301.exe)
 Basis read from rwf:  (5D, 7F)
 Pseudo-potential data read from rwf file.
 There are    51 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    21 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    45 symmetry adapted basis functions of A'  symmetry.
 There are    20 symmetry adapted basis functions of A"  symmetry.
    65 basis functions,   126 primitive gaussians,    72 cartesian basis functions
    16 alpha electrons       16 beta electrons
       nuclear repulsion energy        74.0295370171 Hartrees.
 IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121
  HFx wShort=  0.000000 wLong=  0.200000 cFull=  0.222036 cShort=  0.000000 cLong=  0.777964
  DFx wShort=  0.000000 wLong=  0.200000 cFull=  0.000000 cShort=  0.000000 cLong=  1.000000
 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=       -0.0003583944 Hartrees.
 Nuclear repulsion after empirical dispersion term =       74.0291786227 Hartrees.
 No density basis found on file   724.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=    3.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Acetonitrile, Eps=  35.688000 Eps(inf)=   1.806874
 ------------------------------------------------------------------------------
 Spheres list:
 ISph  on   Nord     Re0    Alpha      Xe            Ye            Ze
    1  Cu      1    1.4000  1.000      0.000000      0.778386      0.000000
    2   C      2    1.8500  1.000      0.002939     -1.105753      0.000000
    3   N      3    1.8900  1.000     -0.002519     -2.276954      0.000000
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =       3
 GePol: Total number of spheres                      =       3
 GePol: Number of exposed spheres                    =       3 (100.00%)
 GePol: Number of points                             =     510
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.11D-02
 GePol: Maximum weight of points                     =    0.18656
 GePol: Number of points with low weight             =       2
 GePol: Fraction of low-weight points (<1% of avg)   =       0.39%
 GePol: Cavity surface area                          =     68.540 Ang**2
 GePol: Cavity volume                                =     47.292 Ang**3
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 PCM non-electrostatic energy =         0.0050015548 Hartrees.
 Nuclear repulsion after PCM non-electrostatic terms =       74.0341801775 Hartrees.
 Leave Link  301 at Thu Nov  9 13:42:55 2017, MaxMem=  3014656000 cpu:         0.7
 (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.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=     190 NPrTT=     954 LenC2=     190 LenP2D=     849.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 NBasis=    65 RedAO= T EigKep=  1.55D-03  NBF=    45    20
 NBsUse=    65 1.00D-06 EigRej= -1.00D+00 NBFU=    45    20
 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=    72    72    72    72    72 MxSgAt=     3 MxSgA2=     3.
 Leave Link  302 at Thu Nov  9 13:42:56 2017, MaxMem=  3014656000 cpu:         1.7
 (Enter /mnt/data/applications/G09/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Nov  9 13:42:56 2017, MaxMem=  3014656000 cpu:         0.3
 (Enter /mnt/data/applications/G09/g09/l401.exe)
 Initial guess from the checkpoint file:  "cucn.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000   -0.000025 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess orbital symmetries:
       Occupied  (A') (A') (A') (A') (A") (A') (A') (A') (A') (A")
                 (A') (A') (A") (A") (A') (A')
       Virtual   (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
                 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
                 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
                 (A') (A') (A') (A") (A") (A") (A") (A") (A") (A")
                 (A") (A") (A") (A") (A") (A") (A") (A") (A")
 The electronic state of the initial guess is 1-A'.
 Leave Link  401 at Thu Nov  9 13:42:56 2017, MaxMem=  3014656000 cpu:         0.9
 (Enter /mnt/data/applications/G09/g09/l502.exe)
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 Keep R1 ints in memory in symmetry-blocked form, NReq=8911935.
 IVT=       35223 IEndB=       35223 NGot=  3014656000 MDV=  3013434558
 LenX=  3013434558 LenY=  3013428933
 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=   2145 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.

 Cycle   1  Pass 1  IDiag  1:
 Inv3:  Mode=1 IEnd=      780300.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.44D-15 for      3.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.80D-15 for    508    197.
 Iteration    1 A^-1*A deviation from unit magnitude is 3.55D-15 for    432.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.32D-16 for    242    158.
 E= -289.005439700978    
 DIIS: error= 5.41D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -289.005439700978     IErMin= 1 ErrMin= 5.41D-04
 ErrMax= 5.41D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-05 BMatP= 2.06D-05
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.41D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.466 Goal=   None    Shift=    0.000
 RMSDP=3.21D-04 MaxDP=5.60D-03              OVMax= 1.56D-03

 Cycle   2  Pass 1  IDiag  1:
 E= -289.005459846136     Delta-E=       -0.000020145158 Rises=F Damp=F
 DIIS: error= 1.48D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -289.005459846136     IErMin= 2 ErrMin= 1.48D-04
 ErrMax= 1.48D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-06 BMatP= 2.06D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03
 Coeff-Com:  0.885D-01 0.912D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.884D-01 0.912D+00
 Gap=     0.344 Goal=   None    Shift=    0.000
 RMSDP=5.24D-05 MaxDP=6.68D-04 DE=-2.01D-05 OVMax= 7.69D-04

 Cycle   3  Pass 1  IDiag  1:
 E= -289.005460433269     Delta-E=       -0.000000587133 Rises=F Damp=F
 DIIS: error= 1.54D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -289.005460433269     IErMin= 2 ErrMin= 1.48D-04
 ErrMax= 1.54D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-06 BMatP= 2.37D-06
 IDIUse=3 WtCom= 4.46D-01 WtEn= 5.54D-01
 Coeff-Com: -0.453D-01 0.542D+00 0.503D+00
 Coeff-En:   0.000D+00 0.429D+00 0.571D+00
 Coeff:     -0.202D-01 0.479D+00 0.541D+00
 Gap=     0.343 Goal=   None    Shift=    0.000
 RMSDP=2.28D-05 MaxDP=3.36D-04 DE=-5.87D-07 OVMax= 5.77D-04

 Cycle   4  Pass 1  IDiag  1:
 E= -289.005462810638     Delta-E=       -0.000002377369 Rises=F Damp=F
 DIIS: error= 5.97D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -289.005462810638     IErMin= 4 ErrMin= 5.97D-05
 ErrMax= 5.97D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-07 BMatP= 2.37D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.141D-01-0.723D-01 0.159D+00 0.928D+00
 Coeff:     -0.141D-01-0.723D-01 0.159D+00 0.928D+00
 Gap=     0.343 Goal=   None    Shift=    0.000
 RMSDP=1.39D-05 MaxDP=1.98D-04 DE=-2.38D-06 OVMax= 2.03D-04

 Cycle   5  Pass 1  IDiag  1:
 E= -289.005463019908     Delta-E=       -0.000000209270 Rises=F Damp=F
 DIIS: error= 1.58D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -289.005463019908     IErMin= 5 ErrMin= 1.58D-05
 ErrMax= 1.58D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-08 BMatP= 1.83D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.378D-03-0.750D-01 0.255D-01 0.364D+00 0.686D+00
 Coeff:     -0.378D-03-0.750D-01 0.255D-01 0.364D+00 0.686D+00
 Gap=     0.343 Goal=   None    Shift=    0.000
 RMSDP=3.78D-06 MaxDP=6.22D-05 DE=-2.09D-07 OVMax= 1.26D-04

 Cycle   6  Pass 1  IDiag  1:
 E= -289.005463042557     Delta-E=       -0.000000022650 Rises=F Damp=F
 DIIS: error= 1.76D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -289.005463042557     IErMin= 5 ErrMin= 1.58D-05
 ErrMax= 1.76D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.20D-09 BMatP= 1.31D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.243D-02-0.304D-01-0.284D-01-0.454D-01 0.462D+00 0.640D+00
 Coeff:      0.243D-02-0.304D-01-0.284D-01-0.454D-01 0.462D+00 0.640D+00
 Gap=     0.343 Goal=   None    Shift=    0.000
 RMSDP=3.08D-06 MaxDP=4.11D-05 DE=-2.26D-08 OVMax= 7.43D-05

 Cycle   7  Pass 1  IDiag  1:
 E= -289.005463054949     Delta-E=       -0.000000012392 Rises=F Damp=F
 DIIS: error= 4.06D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -289.005463054949     IErMin= 7 ErrMin= 4.06D-06
 ErrMax= 4.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-10 BMatP= 9.20D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.248D-03 0.171D-01-0.834D-02-0.114D+00-0.477D-01 0.313D-01
 Coeff-Com:  0.112D+01
 Coeff:      0.248D-03 0.171D-01-0.834D-02-0.114D+00-0.477D-01 0.313D-01
 Coeff:      0.112D+01
 Gap=     0.343 Goal=   None    Shift=    0.000
 RMSDP=1.79D-06 MaxDP=2.75D-05 DE=-1.24D-08 OVMax= 6.47D-05

 Cycle   8  Pass 1  IDiag  1:
 E= -289.005463058319     Delta-E=       -0.000000003369 Rises=F Damp=F
 DIIS: error= 1.57D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -289.005463058319     IErMin= 8 ErrMin= 1.57D-06
 ErrMax= 1.57D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.24D-11 BMatP= 5.06D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.606D-03 0.760D-02 0.755D-02 0.704D-02-0.794D-01-0.150D+00
 Coeff-Com: -0.103D+00 0.131D+01
 Coeff:     -0.606D-03 0.760D-02 0.755D-02 0.704D-02-0.794D-01-0.150D+00
 Coeff:     -0.103D+00 0.131D+01
 Gap=     0.343 Goal=   None    Shift=    0.000
 RMSDP=9.11D-07 MaxDP=1.60D-05 DE=-3.37D-09 OVMax= 3.63D-05

 Cycle   9  Pass 1  IDiag  1:
 E= -289.005463058992     Delta-E=       -0.000000000674 Rises=F Damp=F
 DIIS: error= 3.17D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -289.005463058992     IErMin= 9 ErrMin= 3.17D-07
 ErrMax= 3.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-12 BMatP= 8.24D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.472D-04-0.264D-02-0.403D-03 0.833D-02 0.189D-01 0.207D-01
 Coeff-Com: -0.106D+00-0.141D+00 0.120D+01
 Coeff:      0.472D-04-0.264D-02-0.403D-03 0.833D-02 0.189D-01 0.207D-01
 Coeff:     -0.106D+00-0.141D+00 0.120D+01
 Gap=     0.343 Goal=   None    Shift=    0.000
 RMSDP=2.17D-07 MaxDP=4.44D-06 DE=-6.74D-10 OVMax= 6.44D-06

 Cycle  10  Pass 1  IDiag  1:
 E= -289.005463059020     Delta-E=       -0.000000000028 Rises=F Damp=F
 DIIS: error= 6.72D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -289.005463059020     IErMin=10 ErrMin= 6.72D-08
 ErrMax= 6.72D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-13 BMatP= 4.08D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.325D-04-0.318D-03-0.305D-03-0.642D-03 0.288D-02 0.831D-02
 Coeff-Com:  0.860D-02-0.618D-01-0.119D+00 0.116D+01
 Coeff:      0.325D-04-0.318D-03-0.305D-03-0.642D-03 0.288D-02 0.831D-02
 Coeff:      0.860D-02-0.618D-01-0.119D+00 0.116D+01
 Gap=     0.343 Goal=   None    Shift=    0.000
 RMSDP=5.40D-08 MaxDP=1.31D-06 DE=-2.81D-11 OVMax= 1.08D-06

 Cycle  11  Pass 1  IDiag  1:
 E= -289.005463059023     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 1.89D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -289.005463059023     IErMin=11 ErrMin= 1.89D-08
 ErrMax= 1.89D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-14 BMatP= 2.70D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.139D-04 0.334D-03 0.114D-03-0.630D-03-0.266D-02-0.370D-02
 Coeff-Com:  0.674D-02 0.334D-01-0.985D-01-0.224D+00 0.129D+01
 Coeff:     -0.139D-04 0.334D-03 0.114D-03-0.630D-03-0.266D-02-0.370D-02
 Coeff:      0.674D-02 0.334D-01-0.985D-01-0.224D+00 0.129D+01
 Gap=     0.343 Goal=   None    Shift=    0.000
 RMSDP=1.45D-08 MaxDP=3.19D-07 DE=-2.84D-12 OVMax= 3.06D-07

 Cycle  12  Pass 1  IDiag  1:
 E= -289.005463059026     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 2.92D-09 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -289.005463059026     IErMin=12 ErrMin= 2.92D-09
 ErrMax= 2.92D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.89D-16 BMatP= 2.27D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.166D-05-0.630D-04-0.154D-04 0.189D-03 0.446D-03 0.562D-03
 Coeff-Com: -0.186D-02-0.574D-02 0.275D-01 0.208D-01-0.355D+00 0.131D+01
 Coeff:      0.166D-05-0.630D-04-0.154D-04 0.189D-03 0.446D-03 0.562D-03
 Coeff:     -0.186D-02-0.574D-02 0.275D-01 0.208D-01-0.355D+00 0.131D+01
 Gap=     0.343 Goal=   None    Shift=    0.000
 RMSDP=2.15D-09 MaxDP=3.83D-08 DE=-2.33D-12 OVMax= 4.96D-08

 Error on total polarization charges =  0.05064
 SCF Done:  E(RwB97XD) =  -289.005463059     A.U. after   12 cycles
            NFock= 12  Conv=0.22D-08     -V/T= 2.3129
 KE= 2.201199640173D+02 PE=-8.452029422673D+02 EE= 2.620433350135D+02
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       3.14
 (included in total energy above)
 Leave Link  502 at Thu Nov  9 13:43:00 2017, MaxMem=  3014656000 cpu:        28.4
 (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.
   2 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=     190 NPrTT=     954 LenC2=     190 LenP2D=     849.
 LDataN:  DoStor=T MaxTD1= 7 Len=  274
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     253
 Leave Link  701 at Thu Nov  9 13:43:00 2017, MaxMem=  3014656000 cpu:         6.1
 (Enter /mnt/data/applications/G09/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Nov  9 13:43:01 2017, MaxMem=  3014656000 cpu:         0.2
 (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=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=T KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         1 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 Nov  9 13:43:03 2017, MaxMem=  3014656000 cpu:        22.2
 (Enter /mnt/data/applications/G09/g09/l716.exe)
 Dipole        =-9.08760637D-04 4.32831554D+00 7.33534839D-17
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       29          -0.000070385    0.000019167   -0.000026304
      2        6           0.000160446    0.000218830    0.000088077
      3        7          -0.000090062   -0.000237997   -0.000061772
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000237997 RMS     0.000131643
 Leave Link  716 at Thu Nov  9 13:43:03 2017, MaxMem=  3014656000 cpu:         0.2
 (Enter /mnt/data/applications/G09/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000228546 RMS     0.000118738
 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 = .11874D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    1    2    3
 DE= -2.73D-05 DEPred=-3.07D-05 R= 8.89D-01
 TightC=F SS=  1.41D+00  RLast= 2.28D-02 DXNew= 5.0454D-01 6.8519D-02
 Trust test= 8.89D-01 RLast= 2.28D-02 DXMaxT set to 3.00D-01
 The second derivative matrix:
                          R1        R2        A1        A2
           R1           0.10322
           R2           0.00792   1.29775
           A1           0.00034  -0.00254   0.04699
           A2          -0.00012   0.00165   0.00000   0.04699
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.04700   0.10315   1.29769
 RFO step:  Lambda=-1.19897727D-07 EMin= 4.69957486D-02
 Quartic linear search produced a step of -0.00737.
 Iteration  1 RMS(Cart)=  0.00020244 RMS(Int)=  0.00063402
 Iteration  2 RMS(Cart)=  0.00000003 RMS(Int)=  0.00063402
 ITry= 1 IFail=0 DXMaxC= 2.41D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 ClnCor:  largest displacement from symmetrization is 9.04D-16 for atom     2.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.56051   0.00002   0.00017   0.00000   0.00017   3.56068
    R2        2.21327   0.00023   0.00000   0.00018   0.00018   2.21345
    A1        3.13583   0.00003  -0.00001   0.00075   0.00027   3.13610
    A2        3.14393   0.00005   0.00000   0.00106  -0.00011   3.14382
         Item               Value     Threshold  Converged?
 Maximum Force            0.000229     0.000450     YES
 RMS     Force            0.000119     0.000300     YES
 Maximum Displacement     0.000241     0.001800     YES
 RMS     Displacement     0.000202     0.001200     YES
 Predicted change in Energy=-2.326137D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.8841         -DE/DX =    0.0                 !
 ! R2    R(2,3)                  1.1712         -DE/DX =    0.0002              !
 ! A1    L(1,2,3,-3,-1)        179.6696         -DE/DX =    0.0                 !
 ! A2    L(1,2,3,-1,-2)        180.1337         -DE/DX =    0.0001              !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom    3       0.019 Angstoms.
 Leave Link  103 at Thu Nov  9 13:43:04 2017, MaxMem=  3014656000 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         29           0        0.062864   -1.400009   -0.094914
      2          6           0        0.235267   -3.271669   -0.225899
      3          7           0        0.349162   -4.434674   -0.304564
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  Cu   0.000000
     2  C    1.884141   0.000000
     3  N    3.055342   1.171214   0.000000
 Stoichiometry    CCuN
 Framework group  CS[SG(CCuN)]
 Deg. of freedom     3
 Full point group                 CS      NOp   2
 RotChk:  IX=0 Diff= 4.70D-11
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         29           0        0.000000    0.778386    0.000000
      2          6           0        0.002939   -1.105753    0.000000
      3          7           0       -0.002519   -2.276954    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):2826104.0030500      4.0354558      4.0354500
 Leave Link  202 at Thu Nov  9 13:43:04 2017, MaxMem=  3014656000 cpu:         0.0
 (Enter /mnt/data/applications/G09/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (A') (A') (A') (A') (A") (A') (A') (A') (A') (A")
                 (A') (A') (A") (A") (A') (A')
       Virtual   (A') (A") (A') (A') (A') (A") (A') (A') (A") (A')
                 (A') (A") (A') (A') (A") (A') (A') (A') (A') (A")
                 (A') (A') (A") (A') (A") (A') (A") (A') (A') (A')
                 (A') (A") (A') (A") (A') (A") (A') (A') (A') (A")
                 (A') (A') (A") (A') (A') (A") (A') (A') (A")
 The electronic state is 1-A'.
 Alpha  occ. eigenvalues --  -14.42591 -10.29737  -4.36376  -2.87193  -2.86438
 Alpha  occ. eigenvalues --   -2.86438  -0.96902  -0.52240  -0.42184  -0.40875
 Alpha  occ. eigenvalues --   -0.40875  -0.32279  -0.32277  -0.32174  -0.32174
 Alpha  occ. eigenvalues --   -0.30118
 Alpha virt. eigenvalues --    0.04226   0.06019   0.06019   0.07387   0.10556
 Alpha virt. eigenvalues --    0.10927   0.10928   0.16288   0.16288   0.20081
 Alpha virt. eigenvalues --    0.23320   0.24016   0.24016   0.26966   0.27869
 Alpha virt. eigenvalues --    0.27870   0.34562   0.47268   0.80067   0.80068
 Alpha virt. eigenvalues --    0.84310   0.94617   0.94625   0.96128   1.01083
 Alpha virt. eigenvalues --    1.01084   1.10401   1.10401   1.19977   1.31482
 Alpha virt. eigenvalues --    1.54573   1.64050   1.64051   1.74359   1.74360
 Alpha virt. eigenvalues --    2.07287   2.07287   2.59264   2.71647   2.71647
 Alpha virt. eigenvalues --    3.05706   6.18713   8.71520   8.71520   8.71715
 Alpha virt. eigenvalues --    8.71717   8.71892   8.72076   8.72076
          Condensed to atoms (all electrons):
               1          2          3
     1  Cu  18.450341   0.191982   0.044855
     2  C    0.191982   4.755748   0.717670
     3  N    0.044855   0.717670   6.884896
 Mulliken charges:
               1
     1  Cu   0.312821
     2  C    0.334600
     3  N   -0.647421
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  Cu   0.312821
     2  C    0.334600
     3  N   -0.647421
 Electronic spatial extent (au):  <R**2>=            257.1818
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.0023    Y=             11.0015    Z=              0.0000  Tot=             11.0015
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -23.4595   YY=            -34.1522   ZZ=            -23.4594
   XY=             -0.0222   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              3.5642   YY=             -7.1285   ZZ=              3.5643
   XY=             -0.0222   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -0.0176  YYY=             91.3236  ZZZ=              0.0000  XYY=              0.0429
  XXY=             15.6630  XXZ=              0.0000  XZZ=             -0.0059  YZZ=             15.6629
  YYZ=              0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=            -26.3197 YYYY=           -410.6958 ZZZZ=            -26.3189 XXXY=             -0.0653
 XXXZ=              0.0000 YYYX=             -0.1984 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=            -57.3031 XXZZ=             -8.7731 YYZZ=            -57.3028
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=             -0.0218
 N-N= 7.403418017752D+01 E-N=-8.452029422903D+02  KE= 2.201199640173D+02
 Symmetry A'   KE= 1.701451225854D+02
 Symmetry A"   KE= 4.997484143188D+01
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Nov  9 13:43:04 2017, MaxMem=  3014656000 cpu:         1.4
 (Enter /mnt/data/applications/G09/g09/l9999.exe)
 1\1\GINC-KIMIK2086\FOpt\RwB97XD\Gen\C1Cu1N1\SNI\09-Nov-2017\0\\#p opt=
 (noeigentest) freq wb97xd/gen pseudo=read scrf=(smd,solvent=acetonitri
 le) gfinput\\***\\0,1\Cu,0.062864192,-1.4000090885,-0.094913897\C,0.23
 52669045,-3.2716685196,-0.2258992623\N,0.3491619036,-4.434674392,-0.30
 45638407\\Version=EM64L-G09RevD.01\State=1-A'\HF=-289.0054631\RMSD=2.1
 50e-09\RMSF=1.316e-04\Dipole=-0.4014456,4.2992953,0.2986931\Quadrupole
 =2.5784033,-5.1914449,2.6130416,0.7489759,0.0513822,-0.5380176\PG=CS [
 SG(C1Cu1N1)]\\@


 Life may have no meaning.  Or even worse, it may have a
 meaning of which I disapprove.
                                 -- Ashleigh Brilliant
 Leave Link 9999 at Thu Nov  9 13:43:04 2017, MaxMem=  3014656000 cpu:         0.3
 Job cpu time:       0 days  0 hours  3 minutes 28.0 seconds.
 File lengths (MBytes):  RWF=     11 Int=      0 D2E=      0 Chk=      3 Scr=      1
 Normal termination of Gaussian 09 at Thu Nov  9 13:43:04 2017.
 (Enter /mnt/data/applications/G09/g09/l1.exe)
 Link1:  Proceeding to internal job step number  2.
 -------------------------------------------------------------------
 #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/ChkBas Freq
 -------------------------------------------------------------------
 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3;
 2/12=2,40=1/2;
 3/5=7,6=2,11=2,14=-4,16=1,17=8,24=10,25=1,30=1,67=1,70=2,71=2,72=2,74=-58,82=7,116=1,140=1/1,2,3;
 4/5=101/1;
 5/5=2,53=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=4,11=1,30=1/3;
 99//99;
 Leave Link    1 at Thu Nov  9 13:43:04 2017, MaxMem=  3014656000 cpu:         0.5
 (Enter /mnt/data/applications/G09/g09/l101.exe)
 Structure from the checkpoint file:  "cucn.chk"
 ---
 ***
 ---
 Charge =  0 Multiplicity = 1
 Redundant internal coordinates found in file.
 Cu,0,0.062864192,-1.4000090885,-0.094913897
 C,0,0.2352669045,-3.2716685196,-0.2258992623
 N,0,0.3491619036,-4.434674392,-0.3045638407
 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=          63          12          14
 AtmWgt=  62.9295992  12.0000000  14.0030740
 NucSpn=           3           0           2
 AtZEff= -17.6900000  -3.6000000  -4.5500000
 NQMom=  -22.0000000   0.0000000   2.0440000
 NMagM=    2.2233000   0.0000000   0.4037610
 AtZNuc=  29.0000000   6.0000000   7.0000000
 Leave Link  101 at Thu Nov  9 13:43:05 2017, MaxMem=  3014656000 cpu:         5.2
 (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)                  1.8841         calculate D2E/DX2 analytically  !
 ! R2    R(2,3)                  1.1712         calculate D2E/DX2 analytically  !
 ! A1    L(1,2,3,-3,-1)        179.6696         calculate D2E/DX2 analytically  !
 ! A2    L(1,2,3,-1,-2)        180.1337         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 Nov  9 13:43:05 2017, MaxMem=  3014656000 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         29           0        0.062864   -1.400009   -0.094914
      2          6           0        0.235267   -3.271669   -0.225899
      3          7           0        0.349162   -4.434674   -0.304564
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  Cu   0.000000
     2  C    1.884141   0.000000
     3  N    3.055342   1.171214   0.000000
 Stoichiometry    CCuN
 Framework group  CS[SG(CCuN)]
 Deg. of freedom     3
 Full point group                 CS      NOp   2
 RotChk:  IX=0 Diff= 8.17D-11
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         29           0        0.000000    0.778386    0.000000
      2          6           0        0.002939   -1.105753    0.000000
      3          7           0       -0.002519   -2.276954    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):2826104.0030502      4.0354558      4.0354500
 Leave Link  202 at Thu Nov  9 13:43:05 2017, MaxMem=  3014656000 cpu:         0.0
 (Enter /mnt/data/applications/G09/g09/l301.exe)
 Basis read from chk: "cucn.chk" (5D, 7F)
 Pseudo-potential data read from chk file.
 AO basis set in the form of general basis input (Overlap normalization):
      1 0
 S   3 1.00       0.000000000000
      0.2568000000D+01 -0.4632439327D-01
      0.9587000000D+00 -0.2394893745D+00
      0.1153000000D+00  0.1097356778D+01
 S   3 1.00       0.000000000000
      0.8176000000D+01 -0.4210259893D+00
      0.2568000000D+01  0.7385923813D+00
      0.9587000000D+00  0.5525691860D+00
 S   1 1.00       0.000000000000
      0.3960000000D-01  0.1000000000D+01
 P   3 1.00       0.000000000000
      0.2563000000D+02 -0.4891730019D-01
      0.3166000000D+01  0.6272854025D+00
      0.1023000000D+01  0.4716188019D+00
 P   1 1.00       0.000000000000
      0.8600000000D-01  0.1000000000D+01
 P   1 1.00       0.000000000000
      0.2400000000D-01  0.1000000000D+01
 D   4 1.00       0.000000000000
      0.4134000000D+02  0.4654240160D-01
      0.1142000000D+02  0.2227824077D+00
      0.3839000000D+01  0.4539059156D+00
      0.1230000000D+01  0.5314769183D+00
 D   1 1.00       0.000000000000
      0.3102000000D+00  0.1000000000D+01
 F   1 1.00       0.000000000000
      0.3525000000D+01  0.1000000000D+01
 ****
      2 0
 S   6 1.00       0.000000000000
      0.3047524880D+04  0.1834737132D-02
      0.4573695180D+03  0.1403732281D-01
      0.1039486850D+03  0.6884262226D-01
      0.2921015530D+02  0.2321844432D+00
      0.9286662960D+01  0.4679413484D+00
      0.3163926960D+01  0.3623119853D+00
 SP   3 1.00       0.000000000000
      0.7868272350D+01 -0.1193324198D+00  0.6899906659D-01
      0.1881288540D+01 -0.1608541517D+00  0.3164239610D+00
      0.5442492580D+00  0.1143456438D+01  0.7443082909D+00
 SP   1 1.00       0.000000000000
      0.1687144782D+00  0.1000000000D+01  0.1000000000D+01
 SP   1 1.00       0.000000000000
      0.4380000000D-01  0.1000000000D+01  0.1000000000D+01
 D   1 1.00       0.000000000000
      0.8000000000D+00  0.1000000000D+01
 ****
      3 0
 S   6 1.00       0.000000000000
      0.4173511460D+04  0.1834772160D-02
      0.6274579110D+03  0.1399462700D-01
      0.1429020930D+03  0.6858655181D-01
      0.4023432930D+02  0.2322408730D+00
      0.1282021290D+02  0.4690699481D+00
      0.4390437010D+01  0.3604551991D+00
 SP   3 1.00       0.000000000000
      0.1162636186D+02 -0.1149611817D+00  0.6757974388D-01
      0.2716279807D+01 -0.1691174786D+00  0.3239072959D+00
      0.7722183966D+00  0.1145851947D+01  0.7408951398D+00
 SP   1 1.00       0.000000000000
      0.2120314975D+00  0.1000000000D+01  0.1000000000D+01
 SP   1 1.00       0.000000000000
      0.6390000000D-01  0.1000000000D+01  0.1000000000D+01
 D   1 1.00       0.000000000000
      0.8000000000D+00  0.1000000000D+01
 ****

 There are    51 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    21 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    45 symmetry adapted basis functions of A'  symmetry.
 There are    20 symmetry adapted basis functions of A"  symmetry.
    65 basis functions,   126 primitive gaussians,    72 cartesian basis functions
    16 alpha electrons       16 beta electrons
       nuclear repulsion energy        74.0295370171 Hartrees.
 IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121
  HFx wShort=  0.000000 wLong=  0.200000 cFull=  0.222036 cShort=  0.000000 cLong=  0.777964
  DFx wShort=  0.000000 wLong=  0.200000 cFull=  0.000000 cShort=  0.000000 cLong=  1.000000
 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=       -0.0003583944 Hartrees.
 Nuclear repulsion after empirical dispersion term =       74.0291786227 Hartrees.
 No density basis found on file 20724.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=    3.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Acetonitrile, Eps=  35.688000 Eps(inf)=   1.806874
 ------------------------------------------------------------------------------
 Spheres list:
 ISph  on   Nord     Re0    Alpha      Xe            Ye            Ze
    1  Cu      1    1.4000  1.000      0.000000      0.778386      0.000000
    2   C      2    1.8500  1.000      0.002939     -1.105753      0.000000
    3   N      3    1.8900  1.000     -0.002519     -2.276954      0.000000
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =       3
 GePol: Total number of spheres                      =       3
 GePol: Number of exposed spheres                    =       3 (100.00%)
 GePol: Number of points                             =     510
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.11D-02
 GePol: Maximum weight of points                     =    0.18656
 GePol: Number of points with low weight             =       2
 GePol: Fraction of low-weight points (<1% of avg)   =       0.39%
 GePol: Cavity surface area                          =     68.540 Ang**2
 GePol: Cavity volume                                =     47.292 Ang**3
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 PCM non-electrostatic energy =         0.0050015548 Hartrees.
 Nuclear repulsion after PCM non-electrostatic terms =       74.0341801775 Hartrees.
 Leave Link  301 at Thu Nov  9 13:43:05 2017, MaxMem=  3014656000 cpu:         0.8
 (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.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=     190 NPrTT=     954 LenC2=     190 LenP2D=     849.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 NBasis=    65 RedAO= T EigKep=  1.55D-03  NBF=    45    20
 NBsUse=    65 1.00D-06 EigRej= -1.00D+00 NBFU=    45    20
 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=    72    72    72    72    72 MxSgAt=     3 MxSgA2=     3.
 Leave Link  302 at Thu Nov  9 13:43:06 2017, MaxMem=  3014656000 cpu:         1.7
 (Enter /mnt/data/applications/G09/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Nov  9 13:43:06 2017, MaxMem=  3014656000 cpu:         0.2
 (Enter /mnt/data/applications/G09/g09/l401.exe)
 Initial guess from the checkpoint file:  "cucn.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess orbital symmetries:
       Occupied  (A') (A') (A') (A') (A") (A') (A') (A') (A') (A")
                 (A') (A') (A") (A") (A') (A')
       Virtual   (A') (A") (A') (A') (A') (A") (A') (A') (A") (A')
                 (A') (A") (A') (A') (A") (A') (A') (A') (A') (A")
                 (A') (A') (A") (A') (A") (A') (A") (A') (A') (A')
                 (A') (A") (A') (A") (A') (A") (A') (A') (A') (A")
                 (A') (A') (A") (A') (A') (A") (A') (A') (A")
 The electronic state of the initial guess is 1-A'.
 Leave Link  401 at Thu Nov  9 13:43:06 2017, MaxMem=  3014656000 cpu:         1.0
 (Enter /mnt/data/applications/G09/g09/l502.exe)
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 Keep R1 ints in memory in symmetry-blocked form, NReq=8911935.
 IVT=       35223 IEndB=       35223 NGot=  3014656000 MDV=  3013434558
 LenX=  3013434558 LenY=  3013428933
 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=   2145 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.

 Cycle   1  Pass 1  IDiag  1:
 Inv3:  Mode=1 IEnd=      780300.
 Iteration    1 A*A^-1 deviation from unit magnitude is 3.66D-15 for     60.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.84D-15 for    158     24.
 Iteration    1 A^-1*A deviation from unit magnitude is 3.22D-15 for    317.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.03D-15 for    198    108.
 E= -289.005463059023    
 DIIS: error= 9.26D-10 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -289.005463059023     IErMin= 1 ErrMin= 9.26D-10
 ErrMax= 9.26D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-17 BMatP= 4.19D-17
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.343 Goal=   None    Shift=    0.000
 RMSDP=4.05D-10 MaxDP=9.31D-09              OVMax= 7.31D-09

 Error on total polarization charges =  0.05064
 SCF Done:  E(RwB97XD) =  -289.005463059     A.U. after    1 cycles
            NFock=  1  Conv=0.41D-09     -V/T= 2.3129
 KE= 2.201199638812D+02 PE=-8.452029421543D+02 EE= 2.620433350365D+02
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       3.14
 (included in total energy above)
 Leave Link  502 at Thu Nov  9 13:43:08 2017, MaxMem=  3014656000 cpu:        17.1
 (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    65
 NBasis=    65 NAE=    16 NBE=    16 NFC=     0 NFV=     0
 NROrb=     65 NOA=    16 NOB=    16 NVA=    49 NVB=    49

 **** Warning!!: The largest alpha MO coefficient is  0.11304128D+02

 Leave Link  801 at Thu Nov  9 13:43:08 2017, MaxMem=  3014656000 cpu:         0.2
 (Enter /mnt/data/applications/G09/g09/l1101.exe)
 Using compressed storage, NAtomX=     3.
 Will process      4 centers per pass.
   2 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=     190 NPrTT=     954 LenC2=     190 LenP2D=     849.
 LDataN:  DoStor=T MaxTD1= 7 Len=  274
 R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient.
 Leave Link 1101 at Thu Nov  9 13:43:09 2017, MaxMem=  3014656000 cpu:         3.3
 (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 Nov  9 13:43:09 2017, MaxMem=  3014656000 cpu:         0.3
 (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=    3014655872.
 G2DrvN: will do     4 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=T KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         1 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.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  35.6880, EpsInf=   1.8069)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     253
 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 Nov  9 13:43:14 2017, MaxMem=  3014656000 cpu:        38.0
 (Enter /mnt/data/applications/G09/g09/l1002.exe)
 Minotr:  Closed shell wavefunction.
          IDoAtm=111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  35.6880, EpsInf=   1.8069)
          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=    3014655901 using IRadAn=       2.
 Generate precomputed XC quadrature information.
 Keep R1 ints in memory in symmetry-blocked form, NReq=7260574.
 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=   2145 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= 6.53D-15 8.33D-09 XBig12= 2.22D+01 1.81D+00.
 AX will form     9 AO Fock derivatives at one time.
      9 vectors produced by pass  1 Test12= 6.53D-15 8.33D-09 XBig12= 1.02D+01 9.76D-01.
      9 vectors produced by pass  2 Test12= 6.53D-15 8.33D-09 XBig12= 6.66D-01 1.70D-01.
      9 vectors produced by pass  3 Test12= 6.53D-15 8.33D-09 XBig12= 2.39D-02 3.34D-02.
      9 vectors produced by pass  4 Test12= 6.53D-15 8.33D-09 XBig12= 8.28D-04 5.38D-03.
      9 vectors produced by pass  5 Test12= 6.53D-15 8.33D-09 XBig12= 1.42D-05 1.11D-03.
      9 vectors produced by pass  6 Test12= 6.53D-15 8.33D-09 XBig12= 2.23D-07 1.56D-04.
      9 vectors produced by pass  7 Test12= 6.53D-15 8.33D-09 XBig12= 2.06D-09 1.10D-05.
      4 vectors produced by pass  8 Test12= 6.53D-15 8.33D-09 XBig12= 2.23D-11 1.77D-06.
      3 vectors produced by pass  9 Test12= 6.53D-15 8.33D-09 XBig12= 1.57D-13 8.95D-08.
      1 vectors produced by pass 10 Test12= 6.53D-15 8.33D-09 XBig12= 1.18D-15 1.11D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 6.66D-16
 Solved reduced A of dimension    80 with     9 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000       40.84 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 Nov  9 13:43:17 2017, MaxMem=  3014656000 cpu:        26.4
 (Enter /mnt/data/applications/G09/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (A') (A') (A') (A') (A") (A') (A') (A') (A') (A")
                 (A') (A') (A") (A") (A') (A')
       Virtual   (A') (A") (A') (A') (A') (A") (A') (A') (A") (A')
                 (A') (A") (A') (A') (A") (A') (A') (A') (A') (A")
                 (A') (A') (A") (A') (A") (A') (A") (A') (A') (A')
                 (A') (A") (A') (A") (A') (A") (A') (A') (A') (A")
                 (A') (A') (A") (A') (A') (A") (A') (A') (A")
 The electronic state is 1-A'.
 Alpha  occ. eigenvalues --  -14.42591 -10.29737  -4.36376  -2.87193  -2.86438
 Alpha  occ. eigenvalues --   -2.86438  -0.96902  -0.52240  -0.42184  -0.40875
 Alpha  occ. eigenvalues --   -0.40875  -0.32279  -0.32277  -0.32174  -0.32174
 Alpha  occ. eigenvalues --   -0.30118
 Alpha virt. eigenvalues --    0.04226   0.06019   0.06019   0.07387   0.10556
 Alpha virt. eigenvalues --    0.10927   0.10928   0.16288   0.16288   0.20081
 Alpha virt. eigenvalues --    0.23320   0.24016   0.24016   0.26966   0.27869
 Alpha virt. eigenvalues --    0.27870   0.34562   0.47268   0.80067   0.80068
 Alpha virt. eigenvalues --    0.84310   0.94617   0.94625   0.96128   1.01083
 Alpha virt. eigenvalues --    1.01084   1.10401   1.10401   1.19977   1.31482
 Alpha virt. eigenvalues --    1.54573   1.64050   1.64051   1.74359   1.74360
 Alpha virt. eigenvalues --    2.07287   2.07287   2.59264   2.71647   2.71647
 Alpha virt. eigenvalues --    3.05706   6.18713   8.71520   8.71520   8.71715
 Alpha virt. eigenvalues --    8.71717   8.71892   8.72076   8.72076
          Condensed to atoms (all electrons):
               1          2          3
     1  Cu  18.450341   0.191982   0.044855
     2  C    0.191982   4.755748   0.717670
     3  N    0.044855   0.717670   6.884896
 Mulliken charges:
               1
     1  Cu   0.312821
     2  C    0.334600
     3  N   -0.647421
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  Cu   0.312821
     2  C    0.334600
     3  N   -0.647421
 APT charges:
               1
     1  Cu   0.809723
     2  C   -0.138890
     3  N   -0.670832
 Sum of APT charges =   0.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  Cu   0.809723
     2  C   -0.138890
     3  N   -0.670832
 Electronic spatial extent (au):  <R**2>=            257.1818
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.0023    Y=             11.0015    Z=              0.0000  Tot=             11.0015
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -23.4595   YY=            -34.1522   ZZ=            -23.4594
   XY=             -0.0222   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              3.5642   YY=             -7.1285   ZZ=              3.5643
   XY=             -0.0222   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -0.0176  YYY=             91.3236  ZZZ=              0.0000  XYY=              0.0429
  XXY=             15.6630  XXZ=              0.0000  XZZ=             -0.0059  YZZ=             15.6629
  YYZ=              0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=            -26.3197 YYYY=           -410.6958 ZZZZ=            -26.3189 XXXY=             -0.0653
 XXXZ=              0.0000 YYYX=             -0.1984 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=            -57.3031 XXZZ=             -8.7731 YYZZ=            -57.3028
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=             -0.0218
 N-N= 7.403418017752D+01 E-N=-8.452029420580D+02  KE= 2.201199638812D+02
 Symmetry A'   KE= 1.701451225107D+02
 Symmetry A"   KE= 4.997484137049D+01
  Exact polarizability:  32.442   0.094  57.642   0.000   0.000  32.441
 Approx polarizability:  20.354   0.090  44.996   0.000   0.000  20.353
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Nov  9 13:43:17 2017, MaxMem=  3014656000 cpu:         1.4
 (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.
   2 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=     190 NPrTT=     954 LenC2=     190 LenP2D=     849.
 LDataN:  DoStor=T MaxTD1= 8 Len=  415
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     253
 Leave Link  701 at Thu Nov  9 13:43:20 2017, MaxMem=  3014656000 cpu:        21.3
 (Enter /mnt/data/applications/G09/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Nov  9 13:43:20 2017, MaxMem=  3014656000 cpu:         0.2
 (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=    100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=T KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         1 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 Nov  9 13:43:27 2017, MaxMem=  3014656000 cpu:        54.9
 (Enter /mnt/data/applications/G09/g09/l716.exe)
 Dipole        =-9.08783704D-04 4.32831552D+00 4.05442649D-17
 Polarizability= 3.24415277D+01 9.36601712D-02 5.76418779D+01
                 1.47083835D-08-1.33387949D-07 3.24411048D+01
 Full mass-weighted force constant matrix:
 Low frequencies ---    0.0013    0.0013    0.0014   22.6068   22.7689  262.1915
 Low frequencies ---  262.2974  394.1067 2238.1007
 Diagonal vibrational polarizability:
        3.2316745       3.5116691       0.0000000
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                     A'                     A'                     A'
 Frequencies --    262.1911               394.1067              2238.1007
 Red. masses --     12.6475                16.9986                12.8079
 Frc consts  --      0.5123                 1.5556                37.7997
 IR Inten    --      8.2584                16.7217               114.1353
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  29     0.06   0.00   0.00     0.00   0.28   0.00     0.00  -0.01   0.00
     2   6    -0.88   0.00   0.00     0.01  -0.66   0.00     0.00   0.77   0.00
     3   7     0.47  -0.01   0.00     0.00  -0.70   0.00     0.00  -0.63   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number 29 and mass  62.92960
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  7 and mass  14.00307
 Molecular mass:    88.93267 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --     0.00064 447.22116 447.22180
           X            0.00033   1.00000   0.00000
           Y            1.00000  -0.00033   0.00000
           Z            0.00000   0.00000   1.00000
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Rotational temperatures (Kelvin) 135631.43872     0.19367     0.19367
 Rotational constants (GHZ):      ************     4.03546     4.03545
 Zero-point vibrational energy      17312.3 (Joules/Mol)
                                    4.13775 (Kcal/Mol)
 Warning -- explicit consideration of   2 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:    377.23   567.03  3220.12
          (Kelvin)
 
 Zero-point correction=                           0.006594 (Hartree/Particle)
 Thermal correction to Energy=                    0.010211
 Thermal correction to Enthalpy=                  0.011156
 Thermal correction to Gibbs Free Energy=        -0.014797
 Sum of electronic and zero-point Energies=           -288.998869
 Sum of electronic and thermal Energies=              -288.995252
 Sum of electronic and thermal Enthalpies=            -288.994307
 Sum of electronic and thermal Free Energies=         -289.020260
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                    6.408              9.191             54.622
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             39.368
 Rotational               0.889              2.981             12.622
 Vibrational              4.630              3.230              2.632
 Vibration     1          0.669              1.742              1.647
 Vibration     2          0.761              1.483              0.985
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.640102D+07          6.806249         15.671967
 Total V=0       0.690617D+10          9.839237         22.655681
 Vib (Bot)       0.151782D-02         -2.818781         -6.490482
 Vib (Bot)    1  0.740001D+00         -0.130768         -0.301103
 Vib (Bot)    2  0.454196D+00         -0.342756         -0.789226
 Vib (V=0)       0.163760D+01          0.214208          0.493231
 Vib (V=0)    1  0.139309D+01          0.143978          0.331521
 Vib (V=0)    2  0.117550D+01          0.070221          0.161690
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.329646D+08          7.518047         17.310943
 Rotational      0.127933D+03          2.106982          4.851506
 
                                                                 ***
                                                             IR Spectrum
 
     2                                                                                                                               
     2                                                                                                        3       2              
     3                                                                                                        9       6              
     8                                                                                                        4       2              
 
     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       29          -0.000070384    0.000019166   -0.000026304
      2        6           0.000160446    0.000218830    0.000088077
      3        7          -0.000090062   -0.000237997   -0.000061772
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000237997 RMS     0.000131643
 Force constants in Cartesian coordinates: 
                1             2             3             4             5 
      1  0.457934D-02
      2 -0.974288D-02  0.108965D+00
      3 -0.682263D-03  0.734985D-02  0.419520D-02
      4 -0.966297D-02  0.855262D-02  0.601545D-03  0.349608D-01
      5  0.847860D-02 -0.101138D+00 -0.646416D-02 -0.122185D+00  0.127750D+01
      6  0.593618D-03 -0.643434D-02 -0.933255D-02 -0.829568D-02  0.851159D-01
      7  0.508364D-02  0.119026D-02  0.807180D-04 -0.252979D-01  0.113706D+00
      8  0.126428D-02 -0.782667D-02 -0.885689D-03  0.113632D+00 -0.117637D+01
      9  0.886449D-04 -0.915510D-03  0.513735D-02  0.769414D-02 -0.786517D-01
                6             7             8             9 
      6  0.288457D-01
      7  0.770206D-02  0.202142D-01
      8 -0.786815D-01 -0.114897D+00  0.118419D+01
      9 -0.195132D-01 -0.778278D-02  0.795672D-01  0.143758D-01
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Force constants in internal coordinates: 
                1             2             3             4 
      1  0.110346D+00
      2  0.780411D-02  0.120046D+01
      3 -0.118783D-02 -0.118423D-01  0.144430D-01
      4  0.879007D-03  0.850054D-02  0.200302D-01  0.283519D-01
 Leave Link  716 at Thu Nov  9 13:43:27 2017, MaxMem=  3014656000 cpu:         0.2
 (Enter /mnt/data/applications/G09/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000228546 RMS     0.000118738
 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           0.11035
           R2           0.00780   1.20046
           A1          -0.00119  -0.01184   0.01444
           A2           0.00088   0.00850   0.02003   0.02835
 ITU=  0
     Eigenvalues ---    0.04260   0.11031   1.20069
 Angle between quadratic step and forces=  67.14 degrees.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00022172 RMS(Int)=  0.00069844
 Iteration  2 RMS(Cart)=  0.00000003 RMS(Int)=  0.00069844
 ITry= 1 IFail=0 DXMaxC= 2.70D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 ClnCor:  largest displacement from symmetrization is 3.57D-15 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.56051   0.00002   0.00000   0.00017   0.00017   3.56068
    R2        2.21327   0.00023   0.00000   0.00019   0.00019   2.21346
    A1        3.13583   0.00003   0.00000   0.00083   0.00030   3.13613
    A2        3.14393   0.00005   0.00000   0.00117  -0.00012   3.14380
         Item               Value     Threshold  Converged?
 Maximum Force            0.000229     0.000450     YES
 RMS     Force            0.000119     0.000300     YES
 Maximum Displacement     0.000270     0.001800     YES
 RMS     Displacement     0.000222     0.001200     YES
 Predicted change in Energy=-2.788125D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.8841         -DE/DX =    0.0                 !
 ! R2    R(2,3)                  1.1712         -DE/DX =    0.0002              !
 ! A1    L(1,2,3,-3,-1)        179.6696         -DE/DX =    0.0                 !
 ! A2    L(1,2,3,-1,-2)        180.1337         -DE/DX =    0.0001              !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Nov  9 13:43:27 2017, MaxMem=  3014656000 cpu:         0.2
 (Enter /mnt/data/applications/G09/g09/l9999.exe)
 1\1\GINC-KIMIK2086\Freq\RwB97XD\Gen\C1Cu1N1\SNI\09-Nov-2017\0\\#P Geom
 =AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/ChkBas Freq\\***\\0,1
 \Cu,0.062864192,-1.4000090885,-0.094913897\C,0.2352669045,-3.271668519
 6,-0.2258992623\N,0.3491619036,-4.434674392,-0.3045638407\\Version=EM6
 4L-G09RevD.01\State=1-A'\HF=-289.0054631\RMSD=4.050e-10\RMSF=1.316e-04
 \ZeroPoint=0.0065939\Thermal=0.0102114\Dipole=-0.4014456,4.2992953,0.2
 986931\DipoleDeriv=0.9490518,0.038212,0.0026571,0.0394633,0.529581,-0.
 0294052,0.0027912,-0.0299093,0.9505354,-0.516269,-0.1083644,-0.0074907
 ,-0.1080711,0.6206039,0.0793059,-0.0074593,0.0791878,-0.5210062,-0.432
 7828,0.0701524,0.0048336,0.0686078,-1.1501849,-0.0499007,0.0046682,-0.
 0492784,-0.4295292\Polar=32.6752385,-2.4118705,57.2932582,-0.1639684,1
 .6898148,32.5560138\PG=CS [SG(C1Cu1N1)]\NImag=0\\0.00457934,-0.0097428
 8,0.10896511,-0.00068226,0.00734985,0.00419520,-0.00966297,0.00855262,
 0.00060154,0.03496082,0.00847860,-0.10113844,-0.00646416,-0.12218507,1
 .27750464,0.00059362,-0.00643434,-0.00933255,-0.00829568,0.08511585,0.
 02884571,0.00508364,0.00119026,0.00008072,-0.02529785,0.11370647,0.007
 70206,0.02021421,0.00126428,-0.00782667,-0.00088569,0.11363245,-1.1763
 6620,-0.07868152,-0.11489673,1.18419288,0.00008864,-0.00091551,0.00513
 735,0.00769414,-0.07865170,-0.01951316,-0.00778278,0.07956720,0.014375
 81\\0.00007038,-0.00001917,0.00002630,-0.00016045,-0.00021883,-0.00008
 808,0.00009006,0.00023800,0.00006177\\\@


 The cat could very well be man's best friend
 but would never stoop to admitting it.
                               -- Doug Larson
 Job cpu time:       0 days  0 hours  2 minutes 58.2 seconds.
 File lengths (MBytes):  RWF=     11 Int=      0 D2E=      0 Chk=      3 Scr=      1
 Normal termination of Gaussian 09 at Thu Nov  9 13:43:28 2017.