File: methylaniline.out

package info (click to toggle)
python-goodvibes 3.2%2Bdfsg-6
links: PTS, VCS
area: main
in suites: forky, sid, trixie
size: 23,136 kB
sloc: python: 3,698; makefile: 38
file content (7797 lines) | stat: -rw-r--r-- 481,477 bytes
 Entering Gaussian System, Link 0=g09
 Initial command:
 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19955.inp" -scrdir="/scratch/"
 Entering Link 1 = /mnt/data/applications/G09/g09/l1.exe PID=     19956.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  EM64L-G09RevD.01 24-Apr-2013
                17-Mar-2016 
 ******************************************
 %nproc=8
 Will use up to    8 processors via shared memory.
 %Mem=8000MB
 %Chk=methylaniline
 -----------------------
 #p B97D/6-31G* opt freq
 -----------------------
 1/14=-1,18=20,19=15,26=3,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-42/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-42/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 Leave Link    1 at Thu Mar 17 13:12:12 2016, MaxMem=  1048576000 cpu:         0.6
 (Enter /mnt/data/applications/G09/g09/l101.exe)
 --------
 opt freq
 --------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 C                    -1.44848   1.03177  -0.11655 
 H                    -1.09167   0.02302  -0.11679 
 H                    -1.21963   1.49082   0.8225 
 H                    -2.50791   1.0354   -0.26654 
 N                    -0.7976    1.78201  -1.20025 
 H                     0.19239   1.78016  -1.05909 
 C                    -1.28977   3.16716  -1.20159 
 C                    -2.48888   3.48072  -1.84214 
 C                    -0.55809   4.168    -0.56243 
 C                    -2.95579   4.79496  -1.84405 
 H                    -3.0651    2.69159  -2.34661 
 C                    -1.0255    5.48251  -0.5634 
 H                     0.38692   3.92101  -0.05738 
 C                    -2.22407   5.79615  -1.20418 
 H                    -3.90061   5.04229  -2.34944 
 H                    -0.4486    6.27134  -0.05902 
 H                    -2.59244   6.83229  -1.20576 
 
 NAtoms=     17 NQM=       17 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12           1           1           1          14           1          12          12          12          12
 AtmWgt=  12.0000000   1.0078250   1.0078250   1.0078250  14.0030740   1.0078250  12.0000000  12.0000000  12.0000000  12.0000000
 NucSpn=           0           1           1           1           2           1           0           0           0           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   2.7928460   2.7928460   0.4037610   2.7928460   0.0000000   0.0000000   0.0000000   0.0000000
 AtZNuc=   6.0000000   1.0000000   1.0000000   1.0000000   7.0000000   1.0000000   6.0000000   6.0000000   6.0000000   6.0000000

  Atom        11          12          13          14          15          16          17
 IAtWgt=           1          12           1          12           1           1           1
 AtmWgt=   1.0078250  12.0000000   1.0078250  12.0000000   1.0078250   1.0078250   1.0078250
 NucSpn=           1           0           1           0           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   0.0000000   2.7928460   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   6.0000000   1.0000000   6.0000000   1.0000000   1.0000000   1.0000000
 Leave Link  101 at Thu Mar 17 13:12:12 2016, MaxMem=  1048576000 cpu:         2.8
 (Enter /mnt/data/applications/G09/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.07           estimate D2E/DX2                !
 ! R2    R(1,3)                  1.07           estimate D2E/DX2                !
 ! R3    R(1,4)                  1.07           estimate D2E/DX2                !
 ! R4    R(1,5)                  1.47           estimate D2E/DX2                !
 ! R5    R(5,6)                  1.0            estimate D2E/DX2                !
 ! R6    R(5,7)                  1.47           estimate D2E/DX2                !
 ! R7    R(7,8)                  1.3952         estimate D2E/DX2                !
 ! R8    R(7,9)                  1.3948         estimate D2E/DX2                !
 ! R9    R(8,10)                 1.3947         estimate D2E/DX2                !
 ! R10   R(8,11)                 1.0997         estimate D2E/DX2                !
 ! R11   R(9,12)                 1.3951         estimate D2E/DX2                !
 ! R12   R(9,13)                 1.0996         estimate D2E/DX2                !
 ! R13   R(10,14)                1.3954         estimate D2E/DX2                !
 ! R14   R(10,15)                1.0997         estimate D2E/DX2                !
 ! R15   R(12,14)                1.3948         estimate D2E/DX2                !
 ! R16   R(12,16)                1.0998         estimate D2E/DX2                !
 ! R17   R(14,17)                1.0997         estimate D2E/DX2                !
 ! A1    A(2,1,3)              109.4712         estimate D2E/DX2                !
 ! A2    A(2,1,4)              109.4712         estimate D2E/DX2                !
 ! A3    A(2,1,5)              109.4712         estimate D2E/DX2                !
 ! A4    A(3,1,4)              109.4712         estimate D2E/DX2                !
 ! A5    A(3,1,5)              109.4713         estimate D2E/DX2                !
 ! A6    A(4,1,5)              109.4712         estimate D2E/DX2                !
 ! A7    A(1,5,6)              109.4712         estimate D2E/DX2                !
 ! A8    A(1,5,7)              109.4712         estimate D2E/DX2                !
 ! A9    A(6,5,7)              109.4713         estimate D2E/DX2                !
 ! A10   A(5,7,8)              119.9972         estimate D2E/DX2                !
 ! A11   A(5,7,9)              120.0043         estimate D2E/DX2                !
 ! A12   A(8,7,9)              119.9985         estimate D2E/DX2                !
 ! A13   A(7,8,10)             120.0086         estimate D2E/DX2                !
 ! A14   A(7,8,11)             119.9808         estimate D2E/DX2                !
 ! A15   A(10,8,11)            120.0105         estimate D2E/DX2                !
 ! A16   A(7,9,12)             120.0            estimate D2E/DX2                !
 ! A17   A(7,9,13)             120.008          estimate D2E/DX2                !
 ! A18   A(12,9,13)            119.992          estimate D2E/DX2                !
 ! A19   A(8,10,14)            119.9942         estimate D2E/DX2                !
 ! A20   A(8,10,15)            120.0128         estimate D2E/DX2                !
 ! A21   A(14,10,15)           119.993          estimate D2E/DX2                !
 ! A22   A(9,12,14)            120.0047         estimate D2E/DX2                !
 ! A23   A(9,12,16)            119.984          estimate D2E/DX2                !
 ! A24   A(14,12,16)           120.0113         estimate D2E/DX2                !
 ! A25   A(10,14,12)           119.994          estimate D2E/DX2                !
 ! A26   A(10,14,17)           119.9811         estimate D2E/DX2                !
 ! A27   A(12,14,17)           120.0249         estimate D2E/DX2                !
 ! D1    D(2,1,5,6)            -60.1111         estimate D2E/DX2                !
 ! D2    D(2,1,5,7)            179.8889         estimate D2E/DX2                !
 ! D3    D(3,1,5,6)             59.8889         estimate D2E/DX2                !
 ! D4    D(3,1,5,7)            -60.1111         estimate D2E/DX2                !
 ! D5    D(4,1,5,6)            179.8889         estimate D2E/DX2                !
 ! D6    D(4,1,5,7)             59.8889         estimate D2E/DX2                !
 ! D7    D(1,5,7,8)            -83.3864         estimate D2E/DX2                !
 ! D8    D(1,5,7,9)             96.6083         estimate D2E/DX2                !
 ! D9    D(6,5,7,8)            156.6136         estimate D2E/DX2                !
 ! D10   D(6,5,7,9)            -23.3917         estimate D2E/DX2                !
 ! D11   D(5,7,8,10)          -179.9729         estimate D2E/DX2                !
 ! D12   D(5,7,8,11)            -0.052          estimate D2E/DX2                !
 ! D13   D(9,7,8,10)             0.0323         estimate D2E/DX2                !
 ! D14   D(9,7,8,11)           179.9532         estimate D2E/DX2                !
 ! D15   D(5,7,9,12)          -179.9798         estimate D2E/DX2                !
 ! D16   D(5,7,9,13)            -0.0056         estimate D2E/DX2                !
 ! D17   D(8,7,9,12)             0.0149         estimate D2E/DX2                !
 ! D18   D(8,7,9,13)           179.9892         estimate D2E/DX2                !
 ! D19   D(7,8,10,14)           -0.0568         estimate D2E/DX2                !
 ! D20   D(7,8,10,15)          179.9619         estimate D2E/DX2                !
 ! D21   D(11,8,10,14)        -179.9777         estimate D2E/DX2                !
 ! D22   D(11,8,10,15)           0.041          estimate D2E/DX2                !
 ! D23   D(7,9,12,14)           -0.0376         estimate D2E/DX2                !
 ! D24   D(7,9,12,16)          179.975          estimate D2E/DX2                !
 ! D25   D(13,9,12,14)         179.9881         estimate D2E/DX2                !
 ! D26   D(13,9,12,16)           0.0007         estimate D2E/DX2                !
 ! D27   D(8,10,14,12)           0.0341         estimate D2E/DX2                !
 ! D28   D(8,10,14,17)        -179.9964         estimate D2E/DX2                !
 ! D29   D(15,10,14,12)       -179.9846         estimate D2E/DX2                !
 ! D30   D(15,10,14,17)         -0.0151         estimate D2E/DX2                !
 ! D31   D(9,12,14,10)           0.0131         estimate D2E/DX2                !
 ! D32   D(9,12,14,17)        -179.9563         estimate D2E/DX2                !
 ! D33   D(16,12,14,10)       -179.9995         estimate D2E/DX2                !
 ! D34   D(16,12,14,17)          0.0311         estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=     88 maximum allowed number of steps=    102.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar 17 13:12:13 2016, MaxMem=  1048576000 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          6           0       -1.448478    1.031775   -0.116551
      2          1           0       -1.091668    0.023019   -0.116792
      3          1           0       -1.219629    1.490818    0.822495
      4          1           0       -2.507907    1.035398   -0.266541
      5          7           0       -0.797597    1.782008   -1.200250
      6          1           0        0.192388    1.780157   -1.059091
      7          6           0       -1.289773    3.167165   -1.201595
      8          6           0       -2.488881    3.480720   -1.842138
      9          6           0       -0.558094    4.167996   -0.562431
     10          6           0       -2.955787    4.794956   -1.844045
     11          1           0       -3.065100    2.691593   -2.346611
     12          6           0       -1.025501    5.482507   -0.563402
     13          1           0        0.386921    3.921009   -0.057382
     14          6           0       -2.224073    5.796145   -1.204177
     15          1           0       -3.900611    5.042291   -2.349445
     16          1           0       -0.448599    6.271336   -0.059015
     17          1           0       -2.592441    6.832292   -1.205763
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  H    1.070000   0.000000
     3  H    1.070000   1.747302   0.000000
     4  H    1.070000   1.747303   1.747303   0.000000
     5  N    1.470000   2.086720   2.086720   2.086720   0.000000
     6  H    2.034920   2.371552   2.370206   2.911081   1.000000
     7  C    2.400500   3.331920   2.629068   2.627281   1.470000
     8  C    3.171344   4.109101   3.559632   2.909032   2.481549
     9  C    3.290513   4.202871   3.085925   3.701687   2.481353
    10  C    4.406558   5.406451   4.587157   4.101632   3.761664
    11  H    3.215841   3.998476   3.858868   2.716641   2.698715
    12  C    4.493061   5.478124   4.229891   4.697066   3.761809
    13  H    3.423429   4.169422   3.043192   4.092741   2.698992
    14  C    4.948101   5.982786   4.863348   4.860497   4.260065
    15  H    5.204135   6.169926   5.464598   4.725813   4.645298
    16  H    5.334424   6.281587   4.921880   5.630174   4.645244
    17  H    6.011741   7.057221   5.876205   5.873096   5.359745
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.034921   0.000000
     8  C    3.270211   1.395160   0.000000
     9  C    2.551797   1.394829   2.416183   0.000000
    10  C    4.429015   2.416205   1.394712   2.790080   0.000000
    11  H    3.619345   2.165414   1.099655   3.412938   2.165330
    12  C    3.928913   2.416183   2.789946   1.395138   2.416356
    13  H    2.371605   2.165365   3.413128   1.099604   3.889684
    14  C    4.689190   2.790065   2.416260   2.416236   1.395427
    15  H    5.390657   3.413229   2.165375   3.889760   1.099680
    16  H    4.645612   3.413055   3.889707   2.165516   3.413506
    17  H    5.770689   3.889745   3.413024   3.413344   2.165678
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.889601   0.000000
    13  H    4.320704   2.165471   0.000000
    14  C    3.413316   1.394825   3.412999   0.000000
    15  H    2.494768   3.413209   4.989364   2.165806   0.000000
    16  H    4.989362   1.099761   2.494420   2.165528   4.321228
    17  H    4.320917   2.165606   4.320988   1.099680   2.494678
                   16         17
    16  H    0.000000
    17  H    2.495147   0.000000
 Stoichiometry    C7H9N
 Framework group  C1[X(C7H9N)]
 Deg. of freedom    45
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.649224    0.127557    0.646041
      2          1           0       -3.698697    0.101671    0.439073
      3          1           0       -2.402991   -0.649988    1.338640
      4          1           0       -2.392364    1.076326    1.068841
      5          7           0       -1.898589   -0.072114   -0.601989
      6          1           0       -2.137289   -0.959599   -0.996187
      7          6           0       -0.456776   -0.033896   -0.318066
      8          6           0        0.205556    1.191214   -0.235030
      9          6           0        0.249143   -1.222359   -0.131567
     10          6           0        1.573631    1.227731    0.033780
     11          1           0       -0.351110    2.127967   -0.382874
     12          6           0        1.617446   -1.185966    0.138309
     13          1           0       -0.272756   -2.188017   -0.196801
     14          6           0        2.279778    0.038794    0.220870
     15          1           0        2.095879    2.193313    0.098624
     16          1           0        2.173691   -2.123162    0.285718
     17          1           0        3.358440    0.067838    0.432865
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.6329092      1.5309012      1.2505840
 Leave Link  202 at Thu Mar 17 13:12:13 2016, MaxMem=  1048576000 cpu:         0.0
 (Enter /mnt/data/applications/G09/g09/l301.exe)
 Standard basis: 6-31G(d) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   138 symmetry adapted cartesian basis functions of A   symmetry.
 There are   138 symmetry adapted basis functions of A   symmetry.
   138 basis functions,   260 primitive gaussians,   138 cartesian basis functions
    29 alpha electrons       29 beta electrons
       nuclear repulsion energy       343.8424216798 Hartrees.
 IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX=  0.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121
 NAtoms=   17 NActive=   17 NUniq=   17 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=       -0.0178407195 Hartrees.
 Nuclear repulsion after empirical dispersion term =      343.8245809603 Hartrees.
 Leave Link  301 at Thu Mar 17 13:12:13 2016, MaxMem=  1048576000 cpu:         0.5
 (Enter /mnt/data/applications/G09/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   138 RedAO= T EigKep=  4.58D-04  NBF=   138
 NBsUse=   138 1.00D-06 EigRej= -1.00D+00 NBFU=   138
 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=   138   138   138   138   138 MxSgAt=    17 MxSgA2=    17.
 Leave Link  302 at Thu Mar 17 13:12:13 2016, MaxMem=  1048576000 cpu:         2.5
 (Enter /mnt/data/applications/G09/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar 17 13:12:13 2016, MaxMem=  1048576000 cpu:         0.4
 (Enter /mnt/data/applications/G09/g09/l401.exe)
 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 Harris functional with IExCor= 3630 and IRadAn=       1 diagonalized for initial guess.
 HarFok:  IExCor= 3630 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -326.791492042907    
 JPrj=0 DoOrth=F DoCkMO=F.
 Leave Link  401 at Thu Mar 17 13:12:14 2016, MaxMem=  1048576000 cpu:         3.5
 (Enter /mnt/data/applications/G09/g09/l502.exe)
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 Keep J ints in memory in canonical form, NReq=47419012.
 IVT=       77836 IEndB=       77836 NGot=  1048576000 MDV=  1002499729
 LenX=  1002499729 LenY=  1002480244
 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=   9591 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -326.466446315509    
 DIIS: error= 3.71D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -326.466446315509     IErMin= 1 ErrMin= 3.71D-02
 ErrMax= 3.71D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-01 BMatP= 1.66D-01
 IDIUse=3 WtCom= 6.29D-01 WtEn= 3.71D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.162 Goal=   None    Shift=    0.000
 GapD=    0.162 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=7.93D-03 MaxDP=1.47D-01              OVMax= 1.64D-01

 Cycle   2  Pass 0  IDiag  1:
 E= -326.540564590319     Delta-E=       -0.074118274809 Rises=F Damp=T
 DIIS: error= 6.48D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -326.540564590319     IErMin= 2 ErrMin= 6.48D-03
 ErrMax= 6.48D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.95D-03 BMatP= 1.66D-01
 IDIUse=3 WtCom= 9.35D-01 WtEn= 6.48D-02
 Coeff-Com:  0.127D+00 0.873D+00
 Coeff-En:   0.213D+00 0.787D+00
 Coeff:      0.132D+00 0.868D+00
 Gap=     0.159 Goal=   None    Shift=    0.000
 RMSDP=1.61D-03 MaxDP=3.26D-02 DE=-7.41D-02 OVMax= 9.92D-02

 Cycle   3  Pass 0  IDiag  1:
 E= -326.649551957401     Delta-E=       -0.108987367082 Rises=F Damp=F
 DIIS: error= 5.12D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -326.649551957401     IErMin= 3 ErrMin= 5.12D-03
 ErrMax= 5.12D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-03 BMatP= 9.95D-03
 IDIUse=3 WtCom= 9.49D-01 WtEn= 5.12D-02
 Coeff-Com:  0.260D-01 0.340D+00 0.634D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.246D-01 0.322D+00 0.653D+00
 Gap=     0.157 Goal=   None    Shift=    0.000
 RMSDP=8.61D-04 MaxDP=2.11D-02 DE=-1.09D-01 OVMax= 4.71D-02

 Cycle   4  Pass 0  IDiag  1:
 E= -326.648758154677     Delta-E=        0.000793802724 Rises=F Damp=F
 DIIS: error= 6.70D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 3 EnMin= -326.649551957401     IErMin= 3 ErrMin= 5.12D-03
 ErrMax= 6.70D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-03 BMatP= 3.05D-03
 IDIUse=3 WtCom= 1.09D-01 WtEn= 8.91D-01
 Coeff-Com:  0.338D-02 0.129D+00 0.495D+00 0.373D+00
 Coeff-En:   0.000D+00 0.000D+00 0.540D+00 0.460D+00
 Coeff:      0.368D-03 0.140D-01 0.535D+00 0.450D+00
 Gap=     0.153 Goal=   None    Shift=    0.000
 RMSDP=5.73D-04 MaxDP=1.07D-02 DE= 7.94D-04 OVMax= 3.24D-02

 Cycle   5  Pass 0  IDiag  1:
 E= -326.652677773986     Delta-E=       -0.003919619309 Rises=F Damp=F
 DIIS: error= 1.30D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -326.652677773986     IErMin= 5 ErrMin= 1.30D-03
 ErrMax= 1.30D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-04 BMatP= 3.05D-03
 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.30D-02
 Coeff-Com:  0.684D-02 0.144D-02 0.219D+00 0.233D+00 0.539D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.458D-02 0.995D+00
 Coeff:      0.675D-02 0.142D-02 0.216D+00 0.230D+00 0.545D+00
 Gap=     0.154 Goal=   None    Shift=    0.000
 RMSDP=1.60D-04 MaxDP=2.83D-03 DE=-3.92D-03 OVMax= 6.19D-03

 Cycle   6  Pass 0  IDiag  1:
 E= -326.652945633047     Delta-E=       -0.000267859061 Rises=F Damp=F
 DIIS: error= 2.07D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -326.652945633047     IErMin= 6 ErrMin= 2.07D-04
 ErrMax= 2.07D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-05 BMatP= 2.76D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.07D-03
 Coeff-Com:  0.428D-02-0.537D-02 0.114D+00 0.128D+00 0.346D+00 0.413D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.428D-02-0.536D-02 0.114D+00 0.128D+00 0.345D+00 0.414D+00
 Gap=     0.154 Goal=   None    Shift=    0.000
 RMSDP=3.01D-05 MaxDP=7.65D-04 DE=-2.68D-04 OVMax= 1.44D-03

 Cycle   7  Pass 0  IDiag  1:
 E= -326.652960148132     Delta-E=       -0.000014515085 Rises=F Damp=F
 DIIS: error= 4.51D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -326.652960148132     IErMin= 7 ErrMin= 4.51D-05
 ErrMax= 4.51D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-07 BMatP= 1.59D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.177D-02-0.297D-02 0.407D-01 0.463D-01 0.132D+00 0.205D+00
 Coeff-Com:  0.576D+00
 Coeff:      0.177D-02-0.297D-02 0.407D-01 0.463D-01 0.132D+00 0.205D+00
 Coeff:      0.576D+00
 Gap=     0.154 Goal=   None    Shift=    0.000
 RMSDP=7.96D-06 MaxDP=1.49D-04 DE=-1.45D-05 OVMax= 3.67D-04

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   8  Pass 1  IDiag  1:
 E= -326.652951781339     Delta-E=        0.000008366793 Rises=F Damp=F
 DIIS: error= 3.58D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -326.652951781339     IErMin= 1 ErrMin= 3.58D-05
 ErrMax= 3.58D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-07 BMatP= 2.26D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.154 Goal=   None    Shift=    0.000
 RMSDP=7.96D-06 MaxDP=1.49D-04 DE= 8.37D-06 OVMax= 6.16D-04

 Cycle   9  Pass 1  IDiag  1:
 E= -326.652950958847     Delta-E=        0.000000822492 Rises=F Damp=F
 DIIS: error= 9.23D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -326.652951781339     IErMin= 1 ErrMin= 3.58D-05
 ErrMax= 9.23D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.88D-07 BMatP= 2.26D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.682D+00 0.318D+00
 Coeff:      0.682D+00 0.318D+00
 Gap=     0.154 Goal=   None    Shift=    0.000
 RMSDP=8.92D-06 MaxDP=1.82D-04 DE= 8.22D-07 OVMax= 5.13D-04

 Cycle  10  Pass 1  IDiag  1:
 E= -326.652952028085     Delta-E=       -0.000001069238 Rises=F Damp=F
 DIIS: error= 1.47D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -326.652952028085     IErMin= 3 ErrMin= 1.47D-05
 ErrMax= 1.47D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-08 BMatP= 2.26D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.999D-01 0.144D+00 0.756D+00
 Coeff:      0.999D-01 0.144D+00 0.756D+00
 Gap=     0.154 Goal=   None    Shift=    0.000
 RMSDP=1.62D-06 MaxDP=4.20D-05 DE=-1.07D-06 OVMax= 8.42D-05

 Cycle  11  Pass 1  IDiag  1:
 E= -326.652952047555     Delta-E=       -0.000000019470 Rises=F Damp=F
 DIIS: error= 5.67D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -326.652952047555     IErMin= 4 ErrMin= 5.67D-06
 ErrMax= 5.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.75D-09 BMatP= 2.19D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.384D-02 0.613D-01 0.481D+00 0.462D+00
 Coeff:     -0.384D-02 0.613D-01 0.481D+00 0.462D+00
 Gap=     0.154 Goal=   None    Shift=    0.000
 RMSDP=6.28D-07 MaxDP=1.57D-05 DE=-1.95D-08 OVMax= 2.85D-05

 Cycle  12  Pass 1  IDiag  1:
 E= -326.652952054306     Delta-E=       -0.000000006751 Rises=F Damp=F
 DIIS: error= 1.25D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -326.652952054306     IErMin= 5 ErrMin= 1.25D-06
 ErrMax= 1.25D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-10 BMatP= 6.75D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.363D-02 0.342D-01 0.273D+00 0.278D+00 0.419D+00
 Coeff:     -0.363D-02 0.342D-01 0.273D+00 0.278D+00 0.419D+00
 Gap=     0.154 Goal=   None    Shift=    0.000
 RMSDP=1.32D-07 MaxDP=2.91D-06 DE=-6.75D-09 OVMax= 1.01D-05

 Cycle  13  Pass 1  IDiag  1:
 E= -326.652952054458     Delta-E=       -0.000000000152 Rises=F Damp=F
 DIIS: error= 5.70D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -326.652952054458     IErMin= 6 ErrMin= 5.70D-07
 ErrMax= 5.70D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-11 BMatP= 1.56D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.201D-02 0.141D-01 0.115D+00 0.121D+00 0.284D+00 0.469D+00
 Coeff:     -0.201D-02 0.141D-01 0.115D+00 0.121D+00 0.284D+00 0.469D+00
 Gap=     0.154 Goal=   None    Shift=    0.000
 RMSDP=4.62D-08 MaxDP=1.01D-06 DE=-1.52D-10 OVMax= 2.72D-06

 Cycle  14  Pass 1  IDiag  1:
 E= -326.652952054484     Delta-E=       -0.000000000026 Rises=F Damp=F
 DIIS: error= 1.14D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -326.652952054484     IErMin= 7 ErrMin= 1.14D-07
 ErrMax= 1.14D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-12 BMatP= 2.54D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.965D-03 0.584D-02 0.480D-01 0.518D-01 0.139D+00 0.295D+00
 Coeff-Com:  0.461D+00
 Coeff:     -0.965D-03 0.584D-02 0.480D-01 0.518D-01 0.139D+00 0.295D+00
 Coeff:      0.461D+00
 Gap=     0.154 Goal=   None    Shift=    0.000
 RMSDP=1.48D-08 MaxDP=4.75D-07 DE=-2.65D-11 OVMax= 7.73D-07

 Cycle  15  Pass 1  IDiag  1:
 E= -326.652952054487     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 2.41D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -326.652952054487     IErMin= 8 ErrMin= 2.41D-08
 ErrMax= 2.41D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-13 BMatP= 2.25D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.198D-03 0.979D-03 0.843D-02 0.968D-02 0.303D-01 0.890D-01
 Coeff-Com:  0.274D+00 0.588D+00
 Coeff:     -0.198D-03 0.979D-03 0.843D-02 0.968D-02 0.303D-01 0.890D-01
 Coeff:      0.274D+00 0.588D+00
 Gap=     0.154 Goal=   None    Shift=    0.000
 RMSDP=3.95D-09 MaxDP=9.80D-08 DE=-2.50D-12 OVMax= 2.06D-07

 SCF Done:  E(RB97D) =  -326.652952054     A.U. after   15 cycles
            NFock= 15  Conv=0.40D-08     -V/T= 2.0083
 KE= 3.239710197241D+02 PE=-1.445442537383D+03 EE= 4.509939846442D+02
 Leave Link  502 at Thu Mar 17 13:12:21 2016, MaxMem=  1048576000 cpu:        57.7
 (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) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (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 --  -14.00082  -9.93992  -9.92158  -9.91323  -9.91267
 Alpha  occ. eigenvalues --   -9.91072  -9.90905  -9.90869  -0.83065  -0.76084
 Alpha  occ. eigenvalues --   -0.66979  -0.66215  -0.60147  -0.54181  -0.52386
 Alpha  occ. eigenvalues --   -0.46309  -0.42985  -0.40275  -0.38686  -0.37442
 Alpha  occ. eigenvalues --   -0.37170  -0.36469  -0.33713  -0.31301  -0.29986
 Alpha  occ. eigenvalues --   -0.29583  -0.22167  -0.21456  -0.17504
 Alpha virt. eigenvalues --   -0.02132  -0.01531   0.06818   0.08043   0.11133
 Alpha virt. eigenvalues --    0.12201   0.12983   0.13638   0.15180   0.15609
 Alpha virt. eigenvalues --    0.16873   0.18039   0.18862   0.22231   0.27847
 Alpha virt. eigenvalues --    0.28751   0.30781   0.31732   0.45297   0.47867
 Alpha virt. eigenvalues --    0.49587   0.50382   0.51093   0.51852   0.53842
 Alpha virt. eigenvalues --    0.55406   0.55897   0.57333   0.57675   0.58157
 Alpha virt. eigenvalues --    0.58529   0.61274   0.63521   0.64772   0.67690
 Alpha virt. eigenvalues --    0.71719   0.74980   0.78179   0.78717   0.79430
 Alpha virt. eigenvalues --    0.81635   0.82754   0.84754   0.85550   0.88079
 Alpha virt. eigenvalues --    0.89453   0.90256   0.91708   0.95341   0.96108
 Alpha virt. eigenvalues --    1.01237   1.04126   1.07408   1.10543   1.13035
 Alpha virt. eigenvalues --    1.16031   1.19519   1.28789   1.34613   1.36625
 Alpha virt. eigenvalues --    1.38394   1.39320   1.42240   1.42910   1.44907
 Alpha virt. eigenvalues --    1.45294   1.64821   1.69482   1.73141   1.74423
 Alpha virt. eigenvalues --    1.78672   1.82058   1.87541   1.88748   1.92134
 Alpha virt. eigenvalues --    1.96816   1.97745   1.99678   2.02483   2.07271
 Alpha virt. eigenvalues --    2.08220   2.13231   2.14564   2.18374   2.22005
 Alpha virt. eigenvalues --    2.23343   2.27124   2.29664   2.37305   2.43059
 Alpha virt. eigenvalues --    2.49552   2.52014   2.58370   2.61419   2.64811
 Alpha virt. eigenvalues --    2.65506   2.65900   2.71632   2.85045   2.99057
 Alpha virt. eigenvalues --    3.32549   3.87265   4.02223   4.04695   4.08610
 Alpha virt. eigenvalues --    4.21240   4.26109   4.31623   4.63274
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    4.991265   0.372141   0.368084   0.385768   0.310733  -0.040211
     2  H    0.372141   0.562962  -0.039054  -0.024384  -0.032496  -0.002171
     3  H    0.368084  -0.039054   0.624142  -0.040776  -0.058321  -0.005368
     4  H    0.385768  -0.024384  -0.040776   0.538655  -0.038144   0.006180
     5  N    0.310733  -0.032496  -0.058321  -0.038144   6.919106   0.307479
     6  H   -0.040211  -0.002171  -0.005368   0.006180   0.307479   0.460854
     7  C   -0.051283   0.005177   0.000993  -0.003636   0.309958  -0.039668
     8  C   -0.007456   0.000104   0.000530   0.004757  -0.054562   0.005413
     9  C   -0.000710  -0.000084   0.006211  -0.000314  -0.072354  -0.003829
    10  C   -0.000158   0.000003   0.000058  -0.000329   0.004187  -0.000180
    11  H    0.000569  -0.000133   0.000291   0.000745  -0.001755  -0.000158
    12  C   -0.000163   0.000009  -0.000612   0.000042   0.007018   0.000390
    13  H    0.000531  -0.000060   0.000573   0.000032  -0.007859   0.006189
    14  C    0.000037  -0.000001  -0.000024   0.000001   0.000390  -0.000005
    15  H    0.000000   0.000000  -0.000001   0.000008  -0.000105   0.000004
    16  H    0.000001   0.000000   0.000011   0.000000  -0.000132  -0.000011
    17  H    0.000000   0.000000   0.000000   0.000000   0.000004   0.000000
               7          8          9         10         11         12
     1  C   -0.051283  -0.007456  -0.000710  -0.000158   0.000569  -0.000163
     2  H    0.005177   0.000104  -0.000084   0.000003  -0.000133   0.000009
     3  H    0.000993   0.000530   0.006211   0.000058   0.000291  -0.000612
     4  H   -0.003636   0.004757  -0.000314  -0.000329   0.000745   0.000042
     5  N    0.309958  -0.054562  -0.072354   0.004187  -0.001755   0.007018
     6  H   -0.039668   0.005413  -0.003829  -0.000180  -0.000158   0.000390
     7  C    4.607535   0.553824   0.525112  -0.017517  -0.039083  -0.009608
     8  C    0.553824   4.946090  -0.060474   0.521245   0.346870  -0.040814
     9  C    0.525112  -0.060474   5.051565  -0.040721   0.006525   0.485346
    10  C   -0.017517   0.521245  -0.040721   4.890274  -0.044313  -0.027211
    11  H   -0.039083   0.346870   0.006525  -0.044313   0.595512   0.000129
    12  C   -0.009608  -0.040814   0.485346  -0.027211   0.000129   4.905683
    13  H   -0.045901   0.005576   0.349828   0.000385  -0.000168  -0.042006
    14  C   -0.035886  -0.039413  -0.042708   0.542223   0.004929   0.550958
    15  H    0.003883  -0.038958   0.000768   0.354832  -0.005977   0.004617
    16  H    0.003250   0.000756  -0.036056   0.004604   0.000018   0.350720
    17  H    0.000722   0.004607   0.004905  -0.043086  -0.000169  -0.042785
              13         14         15         16         17
     1  C    0.000531   0.000037   0.000000   0.000001   0.000000
     2  H   -0.000060  -0.000001   0.000000   0.000000   0.000000
     3  H    0.000573  -0.000024  -0.000001   0.000011   0.000000
     4  H    0.000032   0.000001   0.000008   0.000000   0.000000
     5  N   -0.007859   0.000390  -0.000105  -0.000132   0.000004
     6  H    0.006189  -0.000005   0.000004  -0.000011   0.000000
     7  C   -0.045901  -0.035886   0.003883   0.003250   0.000722
     8  C    0.005576  -0.039413  -0.038958   0.000756   0.004607
     9  C    0.349828  -0.042708   0.000768  -0.036056   0.004905
    10  C    0.000385   0.542223   0.354832   0.004604  -0.043086
    11  H   -0.000168   0.004929  -0.005977   0.000018  -0.000169
    12  C   -0.042006   0.550958   0.004617   0.350720  -0.042785
    13  H    0.611927   0.004822   0.000016  -0.005861  -0.000178
    14  C    0.004822   4.873862  -0.042840  -0.042273   0.357173
    15  H    0.000016  -0.042840   0.596723  -0.000190  -0.005645
    16  H   -0.005861  -0.042273  -0.000190   0.599806  -0.005683
    17  H   -0.000178   0.357173  -0.005645  -0.005683   0.601576
 Mulliken charges:
               1
     1  C   -0.329147
     2  H    0.157988
     3  H    0.143263
     4  H    0.171396
     5  N   -0.593146
     6  H    0.305092
     7  C    0.232127
     8  C   -0.148095
     9  C   -0.173011
    10  C   -0.144295
    11  H    0.136166
    12  C   -0.141712
    13  H    0.122153
    14  C   -0.131245
    15  H    0.132864
    16  H    0.131040
    17  H    0.128560
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.143499
     5  N   -0.288054
     7  C    0.232127
     8  C   -0.011928
     9  C   -0.050857
    10  C   -0.011431
    12  C   -0.010672
    14  C   -0.002684
 Electronic spatial extent (au):  <R**2>=            989.8841
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.3095    Y=             -0.8245    Z=              0.7091  Tot=              1.1307
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -43.1944   YY=            -42.9021   ZZ=            -51.0431
   XY=              2.3140   XZ=             -0.4960   YZ=              1.4832
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              2.5188   YY=              2.8111   ZZ=             -5.3299
   XY=              2.3140   XZ=             -0.4960   YZ=              1.4832
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -4.0340  YYY=             -0.5080  ZZZ=             -0.1522  XYY=             -0.6489
  XXY=             -4.9438  XXZ=              5.5963  XZZ=             -3.8817  YZZ=             -1.7123
  YYZ=             -0.8982  XYZ=             -4.1998
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -851.5559 YYYY=           -290.3952 ZZZZ=           -105.3270 XXXY=             13.3333
 XXXZ=              5.7205 YYYX=              3.4649 YYYZ=              1.0037 ZZZX=             -0.2839
 ZZZY=              3.4298 XXYY=           -191.0873 XXZZ=           -179.6701 YYZZ=            -72.6222
 XXYZ=              8.3029 YYXZ=              4.1255 ZZXY=              3.6147
 N-N= 3.438245809603D+02 E-N=-1.445442538930D+03  KE= 3.239710197241D+02
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Mar 17 13:12:21 2016, MaxMem=  1048576000 cpu:         1.2
 (Enter /mnt/data/applications/G09/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient.
 Leave Link  701 at Thu Mar 17 13:12:22 2016, MaxMem=  1048576000 cpu:         1.4
 (Enter /mnt/data/applications/G09/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar 17 13:12:22 2016, MaxMem=  1048576000 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=      2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2527 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 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
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar 17 13:12:24 2016, MaxMem=  1048576000 cpu:        15.4
 (Enter /mnt/data/applications/G09/g09/l716.exe)
 Dipole        =-1.21773064D-01-3.24368578D-01 2.78985648D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.013180122    0.008133975   -0.014167958
      2        1           0.006134985   -0.020545463   -0.000356448
      3        1           0.000480851    0.006603753    0.026333920
      4        1          -0.019469995   -0.000285062   -0.002784996
      5        7          -0.031733648    0.019747522   -0.012566109
      6        1           0.017415494    0.001781943    0.004801358
      7        6           0.018479339   -0.028559688   -0.002130184
      8        6          -0.011553584   -0.008405727   -0.006422781
      9        6           0.009809706    0.003450242    0.005798437
     10        6          -0.009522392    0.001202695   -0.003671891
     11        1           0.004594333    0.002254400    0.002282021
     12        6           0.006979797    0.009442998    0.004283284
     13        1          -0.003736699   -0.000213100   -0.001671607
     14        6          -0.004702601    0.014686696    0.000429532
     15        1           0.004184794   -0.001501702    0.001863127
     16        1          -0.002244581   -0.003387724   -0.002068497
     17        1           0.001704079   -0.004405757    0.000048792
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.031733648 RMS     0.010911735
 Leave Link  716 at Thu Mar 17 13:12:24 2016, MaxMem=  1048576000 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     0.026045032 RMS     0.006610789
 Search for a local minimum.
 Step number   1 out of a maximum of   88
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .66108D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00766   0.00766   0.01728   0.02152   0.02153
     Eigenvalues ---    0.02154   0.02155   0.02155   0.02155   0.02156
     Eigenvalues ---    0.02157   0.03399   0.07537   0.07537   0.11287
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.22000   0.22000
     Eigenvalues ---    0.23464   0.23486   0.25000   0.33709   0.33718
     Eigenvalues ---    0.33718   0.33720   0.33726   0.35740   0.35740
     Eigenvalues ---    0.37230   0.37230   0.37230   0.42121   0.42300
     Eigenvalues ---    0.46412   0.46453   0.46466   0.46497   0.47688
 RFO step:  Lambda=-1.03642687D-02 EMin= 7.65814427D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.07649293 RMS(Int)=  0.00284030
 Iteration  2 RMS(Cart)=  0.00441312 RMS(Int)=  0.00012950
 Iteration  3 RMS(Cart)=  0.00002111 RMS(Int)=  0.00012861
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00012861
 ITry= 1 IFail=0 DXMaxC= 2.55D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.02201   0.02142   0.00000   0.05597   0.05597   2.07797
    R2        2.02201   0.02605   0.00000   0.06806   0.06806   2.09007
    R3        2.02201   0.01966   0.00000   0.05139   0.05139   2.07339
    R4        2.77790   0.00961   0.00000   0.02612   0.02612   2.80402
    R5        1.88973   0.01791   0.00000   0.03677   0.03677   1.92649
    R6        2.77790  -0.01922   0.00000  -0.05227  -0.05227   2.72563
    R7        2.63647   0.00856   0.00000   0.01806   0.01806   2.65453
    R8        2.63584   0.01182   0.00000   0.02503   0.02503   2.66087
    R9        2.63562   0.00766   0.00000   0.01599   0.01599   2.65162
   R10        2.07805  -0.00507   0.00000  -0.01459  -0.01459   2.06345
   R11        2.63643   0.00866   0.00000   0.01837   0.01836   2.65479
   R12        2.07795  -0.00393   0.00000  -0.01131  -0.01131   2.06664
   R13        2.63697   0.00945   0.00000   0.01976   0.01977   2.65674
   R14        2.07809  -0.00479   0.00000  -0.01378  -0.01378   2.06431
   R15        2.63584   0.00796   0.00000   0.01672   0.01672   2.65256
   R16        2.07825  -0.00456   0.00000  -0.01311  -0.01311   2.06513
   R17        2.07809  -0.00472   0.00000  -0.01359  -0.01359   2.06451
    A1        1.91063  -0.00311   0.00000  -0.00850  -0.00907   1.90156
    A2        1.91063  -0.00103   0.00000  -0.01890  -0.01929   1.89134
    A3        1.91063  -0.00129   0.00000  -0.00913  -0.00964   1.90099
    A4        1.91063  -0.00408   0.00000  -0.02086  -0.02087   1.88976
    A5        1.91063   0.01173   0.00000   0.07527   0.07496   1.98560
    A6        1.91063  -0.00222   0.00000  -0.01789  -0.01808   1.89255
    A7        1.91063  -0.00273   0.00000  -0.00716  -0.00689   1.90374
    A8        1.91063   0.01294   0.00000   0.05252   0.05259   1.96323
    A9        1.91063  -0.00521   0.00000  -0.02648  -0.02653   1.88411
   A10        2.09435  -0.00476   0.00000  -0.01838  -0.01837   2.07598
   A11        2.09447   0.00670   0.00000   0.02564   0.02566   2.12013
   A12        2.09437  -0.00194   0.00000  -0.00726  -0.00729   2.08707
   A13        2.09455   0.00016   0.00000   0.00032   0.00030   2.09485
   A14        2.09406  -0.00242   0.00000  -0.01391  -0.01391   2.08015
   A15        2.09458   0.00226   0.00000   0.01359   0.01359   2.10817
   A16        2.09440   0.00113   0.00000   0.00535   0.00531   2.09970
   A17        2.09453  -0.00166   0.00000  -0.00911  -0.00910   2.08544
   A18        2.09426   0.00053   0.00000   0.00376   0.00377   2.09803
   A19        2.09429   0.00186   0.00000   0.00733   0.00727   2.10157
   A20        2.09462  -0.00144   0.00000  -0.00663  -0.00666   2.08796
   A21        2.09427  -0.00043   0.00000  -0.00069  -0.00073   2.09354
   A22        2.09448   0.00007   0.00000   0.00039   0.00033   2.09481
   A23        2.09411  -0.00023   0.00000  -0.00134  -0.00134   2.09277
   A24        2.09459   0.00016   0.00000   0.00095   0.00094   2.09554
   A25        2.09429  -0.00128   0.00000  -0.00611  -0.00613   2.08816
   A26        2.09407   0.00078   0.00000   0.00387   0.00388   2.09795
   A27        2.09483   0.00050   0.00000   0.00224   0.00225   2.09708
    D1       -1.04914  -0.00192   0.00000  -0.01798  -0.01796  -1.06710
    D2        3.13965  -0.00179   0.00000  -0.01332  -0.01345   3.12621
    D3        1.04526   0.00066   0.00000   0.01211   0.01240   1.05765
    D4       -1.04914   0.00079   0.00000   0.01677   0.01691  -1.03222
    D5        3.13965   0.00148   0.00000   0.02171   0.02162  -3.12192
    D6        1.04526   0.00161   0.00000   0.02636   0.02613   1.07139
    D7       -1.45537   0.00234   0.00000   0.09401   0.09385  -1.36151
    D8        1.68613   0.00224   0.00000   0.09013   0.08996   1.77609
    D9        2.73342   0.00095   0.00000   0.08683   0.08701   2.82043
   D10       -0.40826   0.00084   0.00000   0.08296   0.08311  -0.32515
   D11       -3.14112  -0.00024   0.00000  -0.00772  -0.00767   3.13440
   D12       -0.00091  -0.00037   0.00000  -0.01205  -0.01196  -0.01287
   D13        0.00056  -0.00013   0.00000  -0.00384  -0.00385  -0.00328
   D14        3.14078  -0.00027   0.00000  -0.00817  -0.00814   3.13263
   D15       -3.14124  -0.00034   0.00000  -0.01048  -0.01040   3.13154
   D16       -0.00010  -0.00013   0.00000  -0.00366  -0.00363  -0.00372
   D17        0.00026  -0.00045   0.00000  -0.01435  -0.01433  -0.01407
   D18        3.14140  -0.00023   0.00000  -0.00754  -0.00755   3.13386
   D19       -0.00099   0.00049   0.00000   0.01527   0.01528   0.01429
   D20        3.14093  -0.00005   0.00000  -0.00157  -0.00154   3.13939
   D21       -3.14120   0.00063   0.00000   0.01962   0.01967  -3.12154
   D22        0.00072   0.00009   0.00000   0.00278   0.00285   0.00356
   D23       -0.00066   0.00067   0.00000   0.02111   0.02114   0.02048
   D24        3.14116   0.00027   0.00000   0.00842   0.00844  -3.13359
   D25        3.14138   0.00045   0.00000   0.01430   0.01431  -3.12749
   D26        0.00001   0.00005   0.00000   0.00161   0.00162   0.00163
   D27        0.00060  -0.00027   0.00000  -0.00851  -0.00849  -0.00790
   D28       -3.14153  -0.00034   0.00000  -0.01052  -0.01052   3.13114
   D29       -3.14132   0.00027   0.00000   0.00833   0.00838  -3.13294
   D30       -0.00026   0.00020   0.00000   0.00632   0.00636   0.00609
   D31        0.00023  -0.00031   0.00000  -0.00969  -0.00968  -0.00945
   D32       -3.14083  -0.00024   0.00000  -0.00768  -0.00766   3.13469
   D33       -3.14158   0.00009   0.00000   0.00302   0.00303  -3.13855
   D34        0.00054   0.00016   0.00000   0.00503   0.00505   0.00559
         Item               Value     Threshold  Converged?
 Maximum Force            0.026045     0.000450     NO 
 RMS     Force            0.006611     0.000300     NO 
 Maximum Displacement     0.255032     0.001800     NO 
 RMS     Displacement     0.079146     0.001200     NO 
 Predicted change in Energy=-5.525472D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar 17 13:12:24 2016, MaxMem=  1048576000 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          6           0       -1.474539    0.986206   -0.144564
      2          1           0       -1.084670   -0.040517   -0.199325
      3          1           0       -1.354586    1.361334    0.888956
      4          1           0       -2.545975    0.962147   -0.379677
      5          7           0       -0.788654    1.816357   -1.165418
      6          1           0        0.211187    1.829982   -0.966866
      7          6           0       -1.258756    3.179909   -1.174196
      8          6           0       -2.484528    3.472433   -1.794798
      9          6           0       -0.519618    4.216268   -0.572279
     10          6           0       -2.967576    4.789764   -1.809064
     11          1           0       -3.048298    2.665231   -2.266927
     12          6           0       -0.994905    5.537854   -0.605821
     13          1           0        0.430962    3.985626   -0.083196
     14          6           0       -2.223645    5.826969   -1.219749
     15          1           0       -3.920585    5.010331   -2.295311
     16          1           0       -0.412309    6.338321   -0.143116
     17          1           0       -2.598336    6.852968   -1.241382
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  H    1.099617   0.000000
     3  H    1.106017   1.795104   0.000000
     4  H    1.097193   1.781370   1.785550   0.000000
     5  N    1.483823   2.113987   2.178939   2.106001   0.000000
     6  H    2.056650   2.401485   2.472924   2.949555   1.019456
     7  C    2.432907   3.369247   2.751908   2.684523   1.442341
     8  C    3.150345   4.104383   3.596672   2.882339   2.452488
     9  C    3.395308   4.310290   3.314065   3.838297   2.486718
    10  C    4.412117   5.428463   4.651364   4.107499   3.742076
    11  H    3.130538   3.930889   3.811615   2.591242   2.653281
    12  C    4.600033   5.593882   4.450511   4.836740   3.768982
    13  H    3.554042   4.303539   3.319664   4.253408   2.713742
    14  C    5.014994   6.063491   5.014359   4.947333   4.259948
    15  H    5.177106   6.160084   5.480792   4.684762   4.613797
    16  H    5.456507   6.414422   5.169474   5.788932   4.651333
    17  H    6.073288   7.134228   6.020241   5.953742   5.352399
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.006495   0.000000
     8  C    3.263434   1.404719   0.000000
     9  C    2.526685   1.408072   2.430785   0.000000
    10  C    4.424268   2.432028   1.403175   2.801969   0.000000
    11  H    3.607221   2.159032   1.091933   3.416397   2.174810
    12  C    3.915779   2.439789   2.810447   1.404853   2.428758
    13  H    2.340080   2.166704   3.419508   1.093619   3.895552
    14  C    4.687031   2.817803   2.437741   2.432546   1.405887
    15  H    5.380606   3.419456   2.162846   3.894348   1.092388
    16  H    4.625195   3.428580   3.903263   2.167673   3.420935
    17  H    5.761872   3.910288   3.427425   3.423588   2.171500
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.902264   0.000000
    13  H    4.314786   2.171554   0.000000
    14  C    3.431212   1.403673   3.424798   0.000000
    15  H    2.502236   3.419395   4.987929   2.168717   0.000000
    16  H    4.995058   1.092822   2.499975   2.168308   4.324754
    17  H    4.334899   2.168976   4.328937   1.092491   2.500884
                   16         17
    16  H    0.000000
    17  H    2.499953   0.000000
 Stoichiometry    C7H9N
 Framework group  C1[X(C7H9N)]
 Deg. of freedom    45
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 7.20D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.698710    0.163901    0.609485
      2          1           0       -3.761812    0.109493    0.333782
      3          1           0       -2.516365   -0.505219    1.471055
      4          1           0       -2.474013    1.192293    0.918926
      5          7           0       -1.875520   -0.157962   -0.582359
      6          1           0       -2.090580   -1.105892   -0.889719
      7          6           0       -0.460707   -0.089000   -0.310525
      8          6           0        0.159727    1.169912   -0.251882
      9          6           0        0.304884   -1.251738   -0.099389
     10          6           0        1.533183    1.263845    0.019587
     11          1           0       -0.438439    2.066881   -0.424975
     12          6           0        1.683852   -1.156636    0.151633
     13          1           0       -0.181118   -2.230666   -0.138177
     14          6           0        2.300558    0.102588    0.217414
     15          1           0        2.009478    2.246029    0.061637
     16          1           0        2.273201   -2.063689    0.307143
     17          1           0        3.371567    0.179269    0.418900
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.6175982      1.5091377      1.2283024
 Leave Link  202 at Thu Mar 17 13:12:24 2016, MaxMem=  1048576000 cpu:         0.0
 (Enter /mnt/data/applications/G09/g09/l301.exe)
 Standard basis: 6-31G(d) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   138 symmetry adapted cartesian basis functions of A   symmetry.
 There are   138 symmetry adapted basis functions of A   symmetry.
   138 basis functions,   260 primitive gaussians,   138 cartesian basis functions
    29 alpha electrons       29 beta electrons
       nuclear repulsion energy       341.8689749719 Hartrees.
 IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX=  0.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121
 NAtoms=   17 NActive=   17 NUniq=   17 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=       -0.0178520387 Hartrees.
 Nuclear repulsion after empirical dispersion term =      341.8511229331 Hartrees.
 Leave Link  301 at Thu Mar 17 13:12:24 2016, MaxMem=  1048576000 cpu:         0.5
 (Enter /mnt/data/applications/G09/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   138 RedAO= T EigKep=  4.87D-04  NBF=   138
 NBsUse=   138 1.00D-06 EigRej= -1.00D+00 NBFU=   138
 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=   138   138   138   138   138 MxSgAt=    17 MxSgA2=    17.
 Leave Link  302 at Thu Mar 17 13:12:25 2016, MaxMem=  1048576000 cpu:         1.7
 (Enter /mnt/data/applications/G09/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar 17 13:12:25 2016, MaxMem=  1048576000 cpu:         0.3
 (Enter /mnt/data/applications/G09/g09/l401.exe)
 Initial guess from the checkpoint file:  "methylaniline.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999753    0.019653    0.002211   -0.010116 Ang=   2.55 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 Harris functional with IExCor= 3630 and IRadAn=       1 diagonalized for initial guess.
 HarFok:  IExCor= 3630 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -326.785674540102    
 Leave Link  401 at Thu Mar 17 13:12:25 2016, MaxMem=  1048576000 cpu:         3.9
 (Enter /mnt/data/applications/G09/g09/l502.exe)
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 Keep J ints in memory in canonical form, NReq=47419012.
 IVT=       77836 IEndB=       77836 NGot=  1048576000 MDV=  1002499729
 LenX=  1002499729 LenY=  1002480244
 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=   9591 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -326.651023389788    
 DIIS: error= 4.39D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -326.651023389788     IErMin= 1 ErrMin= 4.39D-03
 ErrMax= 4.39D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-03 BMatP= 3.86D-03
 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.39D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     1.756 Goal=   None    Shift=    0.000
 GapD=    1.756 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=8.54D-04 MaxDP=1.54D-02              OVMax= 3.57D-02

 Cycle   2  Pass 0  IDiag  1:
 E= -326.658072867015     Delta-E=       -0.007049477227 Rises=F Damp=F
 DIIS: error= 2.50D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -326.658072867015     IErMin= 2 ErrMin= 2.50D-03
 ErrMax= 2.50D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-04 BMatP= 3.86D-03
 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.50D-02
 Coeff-Com:  0.187D+00 0.813D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.183D+00 0.817D+00
 Gap=     0.155 Goal=   None    Shift=    0.000
 RMSDP=3.52D-04 MaxDP=1.18D-02 DE=-7.05D-03 OVMax= 1.36D-02

 Cycle   3  Pass 0  IDiag  1:
 E= -326.658013436506     Delta-E=        0.000059430510 Rises=F Damp=F
 DIIS: error= 2.49D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -326.658072867015     IErMin= 3 ErrMin= 2.49D-03
 ErrMax= 2.49D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-04 BMatP= 5.98D-04
 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.49D-02
 Coeff-Com:  0.112D-01 0.509D+00 0.480D+00
 Coeff-En:   0.000D+00 0.519D+00 0.481D+00
 Coeff:      0.109D-01 0.509D+00 0.480D+00
 Gap=     0.153 Goal=   None    Shift=    0.000
 RMSDP=1.99D-04 MaxDP=6.06D-03 DE= 5.94D-05 OVMax= 9.03D-03

 Cycle   4  Pass 0  IDiag  1:
 E= -326.658660689261     Delta-E=       -0.000647252755 Rises=F Damp=F
 DIIS: error= 6.09D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -326.658660689261     IErMin= 4 ErrMin= 6.09D-04
 ErrMax= 6.09D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-05 BMatP= 5.98D-04
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.09D-03
 Coeff-Com:  0.270D-02 0.317D+00 0.314D+00 0.367D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.268D-02 0.315D+00 0.312D+00 0.371D+00
 Gap=     0.153 Goal=   None    Shift=    0.000
 RMSDP=5.93D-05 MaxDP=1.44D-03 DE=-6.47D-04 OVMax= 3.28D-03

 Cycle   5  Pass 0  IDiag  1:
 E= -326.658696115196     Delta-E=       -0.000035425935 Rises=F Damp=F
 DIIS: error= 2.12D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -326.658696115196     IErMin= 5 ErrMin= 2.12D-04
 ErrMax= 2.12D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-06 BMatP= 3.35D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.12D-03
 Coeff-Com:  0.916D-04 0.112D+00 0.114D+00 0.255D+00 0.519D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.130D+00 0.870D+00
 Coeff:      0.914D-04 0.112D+00 0.114D+00 0.254D+00 0.519D+00
 Gap=     0.153 Goal=   None    Shift=    0.000
 RMSDP=1.69D-05 MaxDP=3.32D-04 DE=-3.54D-05 OVMax= 1.00D-03

 Cycle   6  Pass 0  IDiag  1:
 E= -326.658700202111     Delta-E=       -0.000004086915 Rises=F Damp=F
 DIIS: error= 2.36D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -326.658700202111     IErMin= 6 ErrMin= 2.36D-05
 ErrMax= 2.36D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 3.45D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.612D-04 0.408D-01 0.419D-01 0.112D+00 0.274D+00 0.532D+00
 Coeff:     -0.612D-04 0.408D-01 0.419D-01 0.112D+00 0.274D+00 0.532D+00
 Gap=     0.153 Goal=   None    Shift=    0.000
 RMSDP=3.38D-06 MaxDP=9.03D-05 DE=-4.09D-06 OVMax= 1.68D-04

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   7  Pass 1  IDiag  1:
 E= -326.658767857319     Delta-E=       -0.000067655208 Rises=F Damp=F
 DIIS: error= 3.20D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -326.658767857319     IErMin= 1 ErrMin= 3.20D-05
 ErrMax= 3.20D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-07 BMatP= 1.15D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.153 Goal=   None    Shift=    0.000
 RMSDP=3.38D-06 MaxDP=9.03D-05 DE=-6.77D-05 OVMax= 1.71D-04

 Cycle   8  Pass 1  IDiag  1:
 E= -326.658767938074     Delta-E=       -0.000000080755 Rises=F Damp=F
 DIIS: error= 1.65D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -326.658767938074     IErMin= 2 ErrMin= 1.65D-05
 ErrMax= 1.65D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-08 BMatP= 1.15D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.379D+00 0.621D+00
 Coeff:      0.379D+00 0.621D+00
 Gap=     0.153 Goal=   None    Shift=    0.000
 RMSDP=3.68D-06 MaxDP=1.24D-04 DE=-8.08D-08 OVMax= 2.11D-04

 Cycle   9  Pass 1  IDiag  1:
 E= -326.658767935498     Delta-E=        0.000000002576 Rises=F Damp=F
 DIIS: error= 1.67D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -326.658767938074     IErMin= 2 ErrMin= 1.65D-05
 ErrMax= 1.67D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-08 BMatP= 6.00D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.217D-01 0.492D+00 0.486D+00
 Coeff:      0.217D-01 0.492D+00 0.486D+00
 Gap=     0.153 Goal=   None    Shift=    0.000
 RMSDP=2.23D-06 MaxDP=6.28D-05 DE= 2.58D-09 OVMax= 1.34D-04

 Cycle  10  Pass 1  IDiag  1:
 E= -326.658767999243     Delta-E=       -0.000000063745 Rises=F Damp=F
 DIIS: error= 3.84D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -326.658767999243     IErMin= 4 ErrMin= 3.84D-06
 ErrMax= 3.84D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-09 BMatP= 5.90D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.227D-02 0.304D+00 0.332D+00 0.366D+00
 Coeff:     -0.227D-02 0.304D+00 0.332D+00 0.366D+00
 Gap=     0.153 Goal=   None    Shift=    0.000
 RMSDP=5.69D-07 MaxDP=1.31D-05 DE=-6.37D-08 OVMax= 3.21D-05

 Cycle  11  Pass 1  IDiag  1:
 E= -326.658768004440     Delta-E=       -0.000000005197 Rises=F Damp=F
 DIIS: error= 5.45D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -326.658768004440     IErMin= 5 ErrMin= 5.45D-07
 ErrMax= 5.45D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 4.46D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.319D-02 0.131D+00 0.147D+00 0.199D+00 0.525D+00
 Coeff:     -0.319D-02 0.131D+00 0.147D+00 0.199D+00 0.525D+00
 Gap=     0.153 Goal=   None    Shift=    0.000
 RMSDP=1.03D-07 MaxDP=2.93D-06 DE=-5.20D-09 OVMax= 4.71D-06

 Cycle  12  Pass 1  IDiag  1:
 E= -326.658768004547     Delta-E=       -0.000000000107 Rises=F Damp=F
 DIIS: error= 1.81D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -326.658768004547     IErMin= 6 ErrMin= 1.81D-07
 ErrMax= 1.81D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 1.16D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.137D-02 0.489D-01 0.554D-01 0.814D-01 0.308D+00 0.507D+00
 Coeff:     -0.137D-02 0.489D-01 0.554D-01 0.814D-01 0.308D+00 0.507D+00
 Gap=     0.153 Goal=   None    Shift=    0.000
 RMSDP=3.46D-08 MaxDP=6.65D-07 DE=-1.07D-10 OVMax= 1.75D-06

 Cycle  13  Pass 1  IDiag  1:
 E= -326.658768004556     Delta-E=       -0.000000000009 Rises=F Damp=F
 DIIS: error= 1.02D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -326.658768004556     IErMin= 7 ErrMin= 1.02D-07
 ErrMax= 1.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-12 BMatP= 1.22D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.588D-03 0.191D-01 0.216D-01 0.332D-01 0.147D+00 0.299D+00
 Coeff-Com:  0.481D+00
 Coeff:     -0.588D-03 0.191D-01 0.216D-01 0.332D-01 0.147D+00 0.299D+00
 Coeff:      0.481D+00
 Gap=     0.153 Goal=   None    Shift=    0.000
 RMSDP=1.35D-08 MaxDP=2.59D-07 DE=-8.87D-12 OVMax= 7.71D-07

 Cycle  14  Pass 1  IDiag  1:
 E= -326.658768004556     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 6.46D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 7 EnMin= -326.658768004556     IErMin= 8 ErrMin= 6.46D-08
 ErrMax= 6.46D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-13 BMatP= 1.17D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.126D-03 0.306D-02 0.338D-02 0.609D-02 0.393D-01 0.103D+00
 Coeff-Com:  0.368D+00 0.478D+00
 Coeff:     -0.126D-03 0.306D-02 0.338D-02 0.609D-02 0.393D-01 0.103D+00
 Coeff:      0.368D+00 0.478D+00
 Gap=     0.153 Goal=   None    Shift=    0.000
 RMSDP=5.52D-09 MaxDP=1.09D-07 DE= 5.68D-13 OVMax= 3.55D-07

 SCF Done:  E(RB97D) =  -326.658768005     A.U. after   14 cycles
            NFock= 14  Conv=0.55D-08     -V/T= 2.0090
 KE= 3.237304640476D+02 PE=-1.441308658186D+03 EE= 4.490683032005D+02
 Leave Link  502 at Thu Mar 17 13:12:32 2016, MaxMem=  1048576000 cpu:        54.1
 (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.
 Leave Link  701 at Thu Mar 17 13:12:32 2016, MaxMem=  1048576000 cpu:         1.3
 (Enter /mnt/data/applications/G09/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar 17 13:12:33 2016, MaxMem=  1048576000 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=      2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2527 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 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
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar 17 13:12:35 2016, MaxMem=  1048576000 cpu:        15.0
 (Enter /mnt/data/applications/G09/g09/l716.exe)
 Dipole        =-1.91306524D-01-2.91465666D-01 2.89797069D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.002301931   -0.000093904   -0.005865160
      2        1           0.000426590   -0.000937808   -0.000269439
      3        1           0.000225111    0.001422059    0.001538818
      4        1          -0.001555116   -0.000153625    0.000032592
      5        7          -0.005208056    0.008133138    0.003257539
      6        1           0.001884072   -0.001768273    0.001950132
      7        6           0.005021408   -0.010159408    0.001004218
      8        6          -0.004236390    0.003087239    0.000183666
      9        6           0.000228960    0.003219355   -0.001243427
     10        6           0.000482042   -0.001154599    0.000107570
     11        1           0.000592616   -0.000011660   -0.000043551
     12        6           0.000153854   -0.000970566   -0.000746789
     13        1          -0.000147741   -0.000381208    0.000150317
     14        6          -0.000360895    0.000703232    0.000056470
     15        1           0.000037994   -0.000053664    0.000004840
     16        1           0.000072683   -0.000428600   -0.000089476
     17        1           0.000080939   -0.000451709   -0.000028319
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.010159408 RMS     0.002565548
 Leave Link  716 at Thu Mar 17 13:12:35 2016, MaxMem=  1048576000 cpu:         0.3
 (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     0.006863457 RMS     0.001284391
 Search for a local minimum.
 Step number   2 out of a maximum of   88
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .12844D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -5.82D-03 DEPred=-5.53D-03 R= 1.05D+00
 TightC=F SS=  1.41D+00  RLast= 2.58D-01 DXNew= 5.0454D-01 7.7308D-01
 Trust test= 1.05D+00 RLast= 2.58D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00719   0.00766   0.01726   0.02152   0.02152
     Eigenvalues ---    0.02154   0.02155   0.02155   0.02156   0.02156
     Eigenvalues ---    0.02159   0.03215   0.07032   0.07737   0.11698
     Eigenvalues ---    0.15925   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16622   0.21926   0.22026
     Eigenvalues ---    0.22396   0.23531   0.24977   0.32311   0.33711
     Eigenvalues ---    0.33719   0.33720   0.33728   0.33913   0.36010
     Eigenvalues ---    0.37223   0.37230   0.39109   0.42148   0.42479
     Eigenvalues ---    0.46034   0.46448   0.46458   0.47310   0.48186
 RFO step:  Lambda=-1.99642477D-03 EMin= 7.18634174D-03
 Quartic linear search produced a step of  0.16886.
 Iteration  1 RMS(Cart)=  0.11339602 RMS(Int)=  0.00712058
 Iteration  2 RMS(Cart)=  0.01502710 RMS(Int)=  0.00012127
 Iteration  3 RMS(Cart)=  0.00017574 RMS(Int)=  0.00007421
 Iteration  4 RMS(Cart)=  0.00000003 RMS(Int)=  0.00007421
 ITry= 1 IFail=0 DXMaxC= 4.63D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.07797   0.00104   0.00945   0.00029   0.00974   2.08772
    R2        2.09007   0.00194   0.01149   0.00244   0.01393   2.10400
    R3        2.07339   0.00152   0.00868   0.00199   0.01067   2.08407
    R4        2.80402  -0.00392   0.00441  -0.01393  -0.00952   2.79450
    R5        1.92649   0.00220   0.00621   0.00339   0.00960   1.93610
    R6        2.72563  -0.00686  -0.00883  -0.01929  -0.02812   2.69751
    R7        2.65453   0.00323   0.00305   0.00727   0.01034   2.66487
    R8        2.66087   0.00075   0.00423   0.00072   0.00496   2.66583
    R9        2.65162  -0.00139   0.00270  -0.00420  -0.00150   2.65012
   R10        2.06345  -0.00028  -0.00246  -0.00019  -0.00265   2.06080
   R11        2.65479  -0.00097   0.00310  -0.00341  -0.00031   2.65448
   R12        2.06664   0.00002  -0.00191   0.00066  -0.00125   2.06539
   R13        2.65674  -0.00030   0.00334  -0.00194   0.00139   2.65813
   R14        2.06431  -0.00005  -0.00233   0.00056  -0.00177   2.06255
   R15        2.65256   0.00005   0.00282  -0.00096   0.00185   2.65441
   R16        2.06513  -0.00031  -0.00221  -0.00038  -0.00259   2.06254
   R17        2.06451  -0.00045  -0.00229  -0.00083  -0.00312   2.06139
    A1        1.90156   0.00063  -0.00153   0.00497   0.00334   1.90491
    A2        1.89134  -0.00005  -0.00326   0.00223  -0.00109   1.89024
    A3        1.90099  -0.00010  -0.00163   0.00039  -0.00133   1.89967
    A4        1.88976  -0.00004  -0.00352  -0.00044  -0.00396   1.88580
    A5        1.98560  -0.00112   0.01266  -0.01254   0.00007   1.98566
    A6        1.89255   0.00071  -0.00305   0.00597   0.00289   1.89544
    A7        1.90374  -0.00154  -0.00116  -0.00079  -0.00236   1.90139
    A8        1.96323   0.00336   0.00888   0.01818   0.02683   1.99006
    A9        1.88411   0.00030  -0.00448   0.01982   0.01508   1.89919
   A10        2.07598   0.00024  -0.00310   0.00177  -0.00139   2.07459
   A11        2.12013   0.00145   0.00433   0.00505   0.00932   2.12944
   A12        2.08707  -0.00169  -0.00123  -0.00675  -0.00802   2.07906
   A13        2.09485   0.00073   0.00005   0.00420   0.00425   2.09910
   A14        2.08015  -0.00080  -0.00235  -0.00445  -0.00681   2.07334
   A15        2.10817   0.00006   0.00229   0.00021   0.00249   2.11066
   A16        2.09970   0.00034   0.00090   0.00152   0.00241   2.10212
   A17        2.08544  -0.00053  -0.00154  -0.00299  -0.00454   2.08090
   A18        2.09803   0.00019   0.00064   0.00146   0.00209   2.10012
   A19        2.10157   0.00006   0.00123  -0.00047   0.00073   2.10230
   A20        2.08796  -0.00008  -0.00112   0.00003  -0.00111   2.08685
   A21        2.09354   0.00001  -0.00012   0.00037   0.00024   2.09378
   A22        2.09481   0.00074   0.00006   0.00304   0.00307   2.09788
   A23        2.09277  -0.00069  -0.00023  -0.00377  -0.00400   2.08877
   A24        2.09554  -0.00005   0.00016   0.00069   0.00084   2.09638
   A25        2.08816  -0.00019  -0.00104  -0.00166  -0.00271   2.08544
   A26        2.09795   0.00000   0.00066   0.00015   0.00081   2.09876
   A27        2.09708   0.00018   0.00038   0.00150   0.00189   2.09897
    D1       -1.06710   0.00090  -0.00303   0.02859   0.02556  -1.04154
    D2        3.12621  -0.00056  -0.00227  -0.00728  -0.00957   3.11664
    D3        1.05765   0.00089   0.00209   0.02679   0.02893   1.08659
    D4       -1.03222  -0.00058   0.00286  -0.00908  -0.00619  -1.03842
    D5       -3.12192   0.00062   0.00365   0.02235   0.02599  -3.09593
    D6        1.07139  -0.00085   0.00441  -0.01352  -0.00914   1.06225
    D7       -1.36151   0.00174   0.01585   0.20221   0.21817  -1.14335
    D8        1.77609   0.00207   0.01519   0.22198   0.23736   2.01345
    D9        2.82043   0.00139   0.01469   0.17869   0.19319   3.01362
   D10       -0.32515   0.00171   0.01403   0.19845   0.21238  -0.11277
   D11        3.13440   0.00026  -0.00129   0.01484   0.01347  -3.13532
   D12       -0.01287   0.00010  -0.00202   0.00728   0.00522  -0.00765
   D13       -0.00328  -0.00006  -0.00065  -0.00458  -0.00520  -0.00848
   D14        3.13263  -0.00023  -0.00137  -0.01213  -0.01345   3.11919
   D15        3.13154  -0.00041  -0.00176  -0.02134  -0.02310   3.10844
   D16       -0.00372  -0.00034  -0.00061  -0.01857  -0.01919  -0.02291
   D17       -0.01407  -0.00008  -0.00242  -0.00143  -0.00385  -0.01791
   D18        3.13386  -0.00001  -0.00127   0.00134   0.00006   3.13392
   D19        0.01429   0.00011   0.00258   0.00512   0.00769   0.02197
   D20        3.13939  -0.00001  -0.00026   0.00004  -0.00022   3.13917
   D21       -3.12154   0.00028   0.00332   0.01282   0.01614  -3.10539
   D22        0.00356   0.00016   0.00048   0.00774   0.00824   0.01180
   D23        0.02048   0.00018   0.00357   0.00697   0.01055   0.03103
   D24       -3.13359   0.00008   0.00143   0.00283   0.00428  -3.12931
   D25       -3.12749   0.00011   0.00242   0.00417   0.00657  -3.12092
   D26        0.00163   0.00001   0.00027   0.00002   0.00030   0.00193
   D27       -0.00790  -0.00001  -0.00143   0.00037  -0.00105  -0.00895
   D28        3.13114  -0.00007  -0.00178  -0.00305  -0.00481   3.12633
   D29       -3.13294   0.00011   0.00141   0.00548   0.00690  -3.12605
   D30        0.00609   0.00005   0.00107   0.00206   0.00314   0.00923
   D31       -0.00945  -0.00014  -0.00163  -0.00638  -0.00801  -0.01746
   D32        3.13469  -0.00007  -0.00129  -0.00296  -0.00425   3.13045
   D33       -3.13855  -0.00003   0.00051  -0.00220  -0.00168  -3.14023
   D34        0.00559   0.00003   0.00085   0.00122   0.00209   0.00768
         Item               Value     Threshold  Converged?
 Maximum Force            0.006863     0.000450     NO 
 RMS     Force            0.001284     0.000300     NO 
 Maximum Displacement     0.463281     0.001800     NO 
 RMS     Displacement     0.126033     0.001200     NO 
 Predicted change in Energy=-1.181564D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar 17 13:12:35 2016, MaxMem=  1048576000 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          6           0       -1.528625    0.945514   -0.230450
      2          1           0       -1.095986   -0.069231   -0.290777
      3          1           0       -1.579665    1.257798    0.837030
      4          1           0       -2.557823    0.907226   -0.624835
      5          7           0       -0.731377    1.855932   -1.080353
      6          1           0        0.236680    1.861527   -0.744923
      7          6           0       -1.216531    3.198117   -1.108787
      8          6           0       -2.477479    3.454122   -1.685940
      9          6           0       -0.465594    4.275690   -0.594013
     10          6           0       -2.979317    4.762669   -1.736319
     11          1           0       -3.044131    2.620067   -2.101285
     12          6           0       -0.957625    5.588903   -0.674794
     13          1           0        0.508720    4.078352   -0.139789
     14          6           0       -2.220943    5.836791   -1.236605
     15          1           0       -3.955622    4.948071   -2.187677
     16          1           0       -0.361060    6.414575   -0.282826
     17          1           0       -2.608454    6.855060   -1.290391
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  H    1.104772   0.000000
     3  H    1.113391   1.807457   0.000000
     4  H    1.102840   1.789421   1.793528   0.000000
     5  N    1.478783   2.112492   2.180301   2.107949   0.000000
     6  H    2.054279   2.389576   2.483177   2.955395   1.024538
     7  C    2.437848   3.370347   2.771806   2.698418   1.427461
     8  C    3.051539   4.033487   3.463421   2.760269   2.443322
     9  C    3.514582   4.400873   3.520896   3.965467   2.482418
    10  C    4.352336   5.383659   4.567852   4.034538   3.732646
    11  H    2.932731   3.782265   3.554452   2.313056   2.641029
    12  C    4.699420   5.672839   4.629365   4.947852   3.761748
    13  H    3.738137   4.449755   3.642945   4.437905   2.713237
    14  C    5.041452   6.086149   5.067383   4.978791   4.253288
    15  H    5.073610   6.078574   5.330304   4.552444   4.602527
    16  H    5.592547   6.525329   5.415850   5.939162   4.642674
    17  H    6.100184   7.157695   6.075663   5.985171   5.344046
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.007658   0.000000
     8  C    3.284589   1.410189   0.000000
     9  C    2.518759   1.410695   2.432069   0.000000
    10  C    4.443211   2.439064   1.402382   2.803714   0.000000
    11  H    3.630264   2.158545   1.090529   3.414939   2.174430
    12  C    3.914667   2.443612   2.808854   1.404688   2.428320
    13  H    2.313980   2.165701   3.420180   1.092955   3.896614
    14  C    4.699402   2.826265   2.438200   2.435407   1.406620
    15  H    5.402193   3.424757   2.160678   3.895145   1.091453
    16  H    4.615309   3.429234   3.900287   2.163930   3.420044
    17  H    5.773015   3.917099   3.426368   3.424901   2.171288
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.899022   0.000000
    13  H    4.312402   2.172134   0.000000
    14  C    3.431125   1.404654   3.427270   0.000000
    15  H    2.501576   3.418694   4.988047   2.168749   0.000000
    16  H    4.990386   1.091450   2.496982   2.168569   4.324346
    17  H    4.333882   2.169643   4.330217   1.090840   2.501318
                   16         17
    16  H    0.000000
    17  H    2.501998   0.000000
 Stoichiometry    C7H9N
 Framework group  C1[X(C7H9N)]
 Deg. of freedom    45
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.16D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.725851    0.253154    0.526393
      2          1           0       -3.781488    0.112423    0.232543
      3          1           0       -2.565728   -0.188977    1.535610
      4          1           0       -2.525981    1.335745    0.592007
      5          7           0       -1.857231   -0.324186   -0.521928
      6          1           0       -2.069763   -1.321850   -0.617710
      7          6           0       -0.460731   -0.173308   -0.267623
      8          6           0        0.092648    1.123703   -0.254696
      9          6           0        0.383233   -1.282020   -0.047297
     10          6           0        1.462457    1.305464   -0.015404
     11          1           0       -0.560728    1.975477   -0.446623
     12          6           0        1.760223   -1.098095    0.160594
     13          1           0       -0.045079   -2.287552   -0.049748
     14          6           0        2.303913    0.196781    0.187959
     15          1           0        1.879081    2.314259   -0.010229
     16          1           0        2.403535   -1.965567    0.318407
     17          1           0        3.371418    0.341269    0.359679
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.6722278      1.5115551      1.2138607
 Leave Link  202 at Thu Mar 17 13:12:35 2016, MaxMem=  1048576000 cpu:         0.0
 (Enter /mnt/data/applications/G09/g09/l301.exe)
 Standard basis: 6-31G(d) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   138 symmetry adapted cartesian basis functions of A   symmetry.
 There are   138 symmetry adapted basis functions of A   symmetry.
   138 basis functions,   260 primitive gaussians,   138 cartesian basis functions
    29 alpha electrons       29 beta electrons
       nuclear repulsion energy       341.8918795381 Hartrees.
 IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX=  0.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121
 NAtoms=   17 NActive=   17 NUniq=   17 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=       -0.0181680451 Hartrees.
 Nuclear repulsion after empirical dispersion term =      341.8737114931 Hartrees.
 Leave Link  301 at Thu Mar 17 13:12:35 2016, MaxMem=  1048576000 cpu:         0.4
 (Enter /mnt/data/applications/G09/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   138 RedAO= T EigKep=  4.91D-04  NBF=   138
 NBsUse=   138 1.00D-06 EigRej= -1.00D+00 NBFU=   138
 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=   138   138   138   138   138 MxSgAt=    17 MxSgA2=    17.
 Leave Link  302 at Thu Mar 17 13:12:35 2016, MaxMem=  1048576000 cpu:         2.4
 (Enter /mnt/data/applications/G09/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar 17 13:12:36 2016, MaxMem=  1048576000 cpu:         0.2
 (Enter /mnt/data/applications/G09/g09/l401.exe)
 Initial guess from the checkpoint file:  "methylaniline.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999346    0.033403    0.000392   -0.013849 Ang=   4.14 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 Harris functional with IExCor= 3630 and IRadAn=       1 diagonalized for initial guess.
 HarFok:  IExCor= 3630 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -326.786268703266    
 Leave Link  401 at Thu Mar 17 13:12:36 2016, MaxMem=  1048576000 cpu:         4.2
 (Enter /mnt/data/applications/G09/g09/l502.exe)
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 Keep J ints in memory in canonical form, NReq=47419012.
 IVT=       77836 IEndB=       77836 NGot=  1048576000 MDV=  1002499729
 LenX=  1002499729 LenY=  1002480244
 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=   9591 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -326.639991527930    
 DIIS: error= 5.85D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -326.639991527930     IErMin= 1 ErrMin= 5.85D-03
 ErrMax= 5.85D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.43D-03 BMatP= 9.43D-03
 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.85D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     1.776 Goal=   None    Shift=    0.000
 GapD=    1.776 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.44D-03 MaxDP=2.58D-02              OVMax= 6.07D-02

 Cycle   2  Pass 0  IDiag  1:
 E= -326.660189349831     Delta-E=       -0.020197821901 Rises=F Damp=F
 DIIS: error= 8.37D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -326.660189349831     IErMin= 2 ErrMin= 8.37D-04
 ErrMax= 8.37D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-04 BMatP= 9.43D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.37D-03
 Coeff-Com:  0.202D-01 0.980D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.201D-01 0.980D+00
 Gap=     0.154 Goal=   None    Shift=    0.000
 RMSDP=3.41D-04 MaxDP=5.57D-03 DE=-2.02D-02 OVMax= 2.36D-02

 Cycle   3  Pass 0  IDiag  1:
 E= -326.659760354326     Delta-E=        0.000428995505 Rises=F Damp=F
 DIIS: error= 1.46D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -326.660189349831     IErMin= 2 ErrMin= 8.37D-04
 ErrMax= 1.46D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-04 BMatP= 1.75D-04
 IDIUse=3 WtCom= 2.08D-01 WtEn= 7.92D-01
 Coeff-Com:  0.372D-02 0.645D+00 0.352D+00
 Coeff-En:   0.000D+00 0.722D+00 0.278D+00
 Coeff:      0.773D-03 0.706D+00 0.294D+00
 Gap=     0.151 Goal=   None    Shift=    0.000
 RMSDP=1.97D-04 MaxDP=4.18D-03 DE= 4.29D-04 OVMax= 1.39D-02

 Cycle   4  Pass 0  IDiag  1:
 E= -326.660387267826     Delta-E=       -0.000626913500 Rises=F Damp=F
 DIIS: error= 3.35D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -326.660387267826     IErMin= 4 ErrMin= 3.35D-04
 ErrMax= 3.35D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-05 BMatP= 1.75D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.35D-03
 Coeff-Com:  0.188D-03 0.294D+00 0.129D+00 0.577D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.187D-03 0.293D+00 0.129D+00 0.578D+00
 Gap=     0.150 Goal=   None    Shift=    0.000
 RMSDP=4.76D-05 MaxDP=1.02D-03 DE=-6.27D-04 OVMax= 1.94D-03

 Cycle   5  Pass 0  IDiag  1:
 E= -326.660400129808     Delta-E=       -0.000012861982 Rises=F Damp=F
 DIIS: error= 1.67D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -326.660400129808     IErMin= 5 ErrMin= 1.67D-04
 ErrMax= 1.67D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-06 BMatP= 1.63D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03
 Coeff-Com: -0.227D-03 0.138D+00 0.546D-01 0.372D+00 0.436D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.182D+00 0.818D+00
 Coeff:     -0.227D-03 0.138D+00 0.545D-01 0.371D+00 0.437D+00
 Gap=     0.150 Goal=   None    Shift=    0.000
 RMSDP=1.66D-05 MaxDP=4.02D-04 DE=-1.29D-05 OVMax= 1.18D-03

 Cycle   6  Pass 0  IDiag  1:
 E= -326.660404440628     Delta-E=       -0.000004310820 Rises=F Damp=F
 DIIS: error= 3.92D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -326.660404440628     IErMin= 6 ErrMin= 3.92D-05
 ErrMax= 3.92D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-07 BMatP= 4.20D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.958D-04 0.562D-01 0.218D-01 0.168D+00 0.252D+00 0.501D+00
 Coeff:     -0.958D-04 0.562D-01 0.218D-01 0.168D+00 0.252D+00 0.501D+00
 Gap=     0.150 Goal=   None    Shift=    0.000
 RMSDP=4.24D-06 MaxDP=1.32D-04 DE=-4.31D-06 OVMax= 3.03D-04

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   7  Pass 1  IDiag  1:
 E= -326.660497038658     Delta-E=       -0.000092598030 Rises=F Damp=F
 DIIS: error= 5.19D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -326.660497038658     IErMin= 1 ErrMin= 5.19D-05
 ErrMax= 5.19D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 1.45D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.150 Goal=   None    Shift=    0.000
 RMSDP=4.24D-06 MaxDP=1.32D-04 DE=-9.26D-05 OVMax= 2.51D-04

 Cycle   8  Pass 1  IDiag  1:
 E= -326.660497060318     Delta-E=       -0.000000021660 Rises=F Damp=F
 DIIS: error= 2.50D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -326.660497060318     IErMin= 2 ErrMin= 2.50D-05
 ErrMax= 2.50D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 1.45D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.497D+00 0.503D+00
 Coeff:      0.497D+00 0.503D+00
 Gap=     0.150 Goal=   None    Shift=    0.000
 RMSDP=4.79D-06 MaxDP=1.48D-04 DE=-2.17D-08 OVMax= 3.09D-04

 Cycle   9  Pass 1  IDiag  1:
 E= -326.660497141366     Delta-E=       -0.000000081048 Rises=F Damp=F
 DIIS: error= 1.84D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -326.660497141366     IErMin= 3 ErrMin= 1.84D-05
 ErrMax= 1.84D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-08 BMatP= 1.43D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.461D-01 0.396D+00 0.557D+00
 Coeff:      0.461D-01 0.396D+00 0.557D+00
 Gap=     0.150 Goal=   None    Shift=    0.000
 RMSDP=2.48D-06 MaxDP=6.56D-05 DE=-8.10D-08 OVMax= 1.58D-04

 Cycle  10  Pass 1  IDiag  1:
 E= -326.660497212698     Delta-E=       -0.000000071332 Rises=F Damp=F
 DIIS: error= 4.28D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -326.660497212698     IErMin= 4 ErrMin= 4.28D-06
 ErrMax= 4.28D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-09 BMatP= 6.65D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.167D-03 0.240D+00 0.383D+00 0.377D+00
 Coeff:     -0.167D-03 0.240D+00 0.383D+00 0.377D+00
 Gap=     0.150 Goal=   None    Shift=    0.000
 RMSDP=7.24D-07 MaxDP=1.57D-05 DE=-7.13D-08 OVMax= 4.63D-05

 Cycle  11  Pass 1  IDiag  1:
 E= -326.660497221204     Delta-E=       -0.000000008506 Rises=F Damp=F
 DIIS: error= 9.47D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -326.660497221204     IErMin= 5 ErrMin= 9.47D-07
 ErrMax= 9.47D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-10 BMatP= 7.92D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.231D-02 0.121D+00 0.198D+00 0.223D+00 0.461D+00
 Coeff:     -0.231D-02 0.121D+00 0.198D+00 0.223D+00 0.461D+00
 Gap=     0.150 Goal=   None    Shift=    0.000
 RMSDP=1.49D-07 MaxDP=3.27D-06 DE=-8.51D-09 OVMax= 9.39D-06

 Cycle  12  Pass 1  IDiag  1:
 E= -326.660497221426     Delta-E=       -0.000000000222 Rises=F Damp=F
 DIIS: error= 3.01D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -326.660497221426     IErMin= 6 ErrMin= 3.01D-07
 ErrMax= 3.01D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-11 BMatP= 2.47D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.122D-02 0.412D-01 0.690D-01 0.838D-01 0.273D+00 0.534D+00
 Coeff:     -0.122D-02 0.412D-01 0.690D-01 0.838D-01 0.273D+00 0.534D+00
 Gap=     0.150 Goal=   None    Shift=    0.000
 RMSDP=4.98D-08 MaxDP=8.64D-07 DE=-2.22D-10 OVMax= 3.17D-06

 Cycle  13  Pass 1  IDiag  1:
 E= -326.660497221449     Delta-E=       -0.000000000023 Rises=F Damp=F
 DIIS: error= 1.49D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -326.660497221449     IErMin= 7 ErrMin= 1.49D-07
 ErrMax= 1.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-12 BMatP= 2.23D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.636D-03 0.199D-01 0.336D-01 0.417D-01 0.148D+00 0.345D+00
 Coeff-Com:  0.412D+00
 Coeff:     -0.636D-03 0.199D-01 0.336D-01 0.417D-01 0.148D+00 0.345D+00
 Coeff:      0.412D+00
 Gap=     0.150 Goal=   None    Shift=    0.000
 RMSDP=1.78D-08 MaxDP=3.84D-07 DE=-2.31D-11 OVMax= 1.17D-06

 Cycle  14  Pass 1  IDiag  1:
 E= -326.660497221443     Delta-E=        0.000000000007 Rises=F Damp=F
 DIIS: error= 6.21D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 7 EnMin= -326.660497221449     IErMin= 8 ErrMin= 6.21D-08
 ErrMax= 6.21D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-13 BMatP= 2.54D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.145D-03 0.370D-02 0.651D-02 0.855D-02 0.365D-01 0.116D+00
 Coeff-Com:  0.296D+00 0.532D+00
 Coeff:     -0.145D-03 0.370D-02 0.651D-02 0.855D-02 0.365D-01 0.116D+00
 Coeff:      0.296D+00 0.532D+00
 Gap=     0.150 Goal=   None    Shift=    0.000
 RMSDP=5.80D-09 MaxDP=1.43D-07 DE= 6.59D-12 OVMax= 3.55D-07

 SCF Done:  E(RB97D) =  -326.660497221     A.U. after   14 cycles
            NFock= 14  Conv=0.58D-08     -V/T= 2.0091
 KE= 3.237059681568D+02 PE=-1.441318759645D+03 EE= 4.490785827737D+02
 Leave Link  502 at Thu Mar 17 13:12:43 2016, MaxMem=  1048576000 cpu:        53.9
 (Enter /mnt/data/applications/G09/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient.
 Leave Link  701 at Thu Mar 17 13:12:43 2016, MaxMem=  1048576000 cpu:         1.3
 (Enter /mnt/data/applications/G09/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar 17 13:12:43 2016, MaxMem=  1048576000 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=      2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2527 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 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
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar 17 13:12:45 2016, MaxMem=  1048576000 cpu:        15.0
 (Enter /mnt/data/applications/G09/g09/l716.exe)
 Dipole        =-3.01696072D-01-2.32218768D-01 3.24380554D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.001001860   -0.002570643   -0.002553528
      2        1          -0.001016644    0.002195668    0.000161641
      3        1           0.000529419   -0.000103276   -0.002577129
      4        1           0.002117679   -0.000775362    0.001416561
      5        7           0.002196076    0.005257657    0.006474309
      6        1          -0.002241466   -0.000951818   -0.000674267
      7        6           0.000589008   -0.004419351   -0.000577458
      8        6          -0.001588139    0.003741725    0.000909747
      9        6          -0.000163501    0.000964597   -0.002203604
     10        6           0.001971173   -0.001606408    0.000060215
     11        1          -0.000865439    0.000122937   -0.000432485
     12        6          -0.001359235   -0.002084641   -0.000765880
     13        1           0.000519217   -0.000042307    0.000388308
     14        6           0.000680451   -0.000488976    0.000163927
     15        1          -0.000585955    0.000000715   -0.000133045
     16        1           0.000434500    0.000280692    0.000291232
     17        1          -0.000215285    0.000478791    0.000051458
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.006474309 RMS     0.001849871
 Leave Link  716 at Thu Mar 17 13:12:46 2016, MaxMem=  1048576000 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     0.004982843 RMS     0.001221702
 Search for a local minimum.
 Step number   3 out of a maximum of   88
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .12217D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    2    3
 DE= -1.73D-03 DEPred=-1.18D-03 R= 1.46D+00
 TightC=F SS=  1.41D+00  RLast= 4.40D-01 DXNew= 8.4853D-01 1.3201D+00
 Trust test= 1.46D+00 RLast= 4.40D-01 DXMaxT set to 8.49D-01
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00257   0.00768   0.01710   0.02146   0.02152
     Eigenvalues ---    0.02154   0.02155   0.02156   0.02156   0.02157
     Eigenvalues ---    0.02186   0.02895   0.07063   0.07727   0.12060
     Eigenvalues ---    0.15808   0.15996   0.15997   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16299   0.16525   0.20486   0.22034
     Eigenvalues ---    0.22070   0.23577   0.26507   0.33710   0.33717
     Eigenvalues ---    0.33719   0.33723   0.33829   0.34558   0.36915
     Eigenvalues ---    0.37226   0.37375   0.41464   0.42175   0.42468
     Eigenvalues ---    0.46024   0.46453   0.46500   0.47265   0.53435
 RFO step:  Lambda=-1.36488621D-03 EMin= 2.57420173D-03
 Quartic linear search produced a step of  0.98789.
 Iteration  1 RMS(Cart)=  0.11946481 RMS(Int)=  0.03392363
 Iteration  2 RMS(Cart)=  0.08724855 RMS(Int)=  0.00351839
 Iteration  3 RMS(Cart)=  0.00487277 RMS(Int)=  0.00066054
 Iteration  4 RMS(Cart)=  0.00000809 RMS(Int)=  0.00066052
 Iteration  5 RMS(Cart)=  0.00000001 RMS(Int)=  0.00066052
 ITry= 1 IFail=0 DXMaxC= 7.11D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.08772  -0.00242   0.00962  -0.00689   0.00274   2.09046
    R2        2.10400  -0.00253   0.01377  -0.00684   0.00692   2.11093
    R3        2.08407  -0.00245   0.01054  -0.00783   0.00271   2.08678
    R4        2.79450  -0.00160  -0.00941  -0.00242  -0.01183   2.78267
    R5        1.93610  -0.00234   0.00949  -0.00645   0.00304   1.93913
    R6        2.69751  -0.00263  -0.02778  -0.01305  -0.04083   2.65668
    R7        2.66487   0.00190   0.01021   0.00744   0.01772   2.68259
    R8        2.66583  -0.00074   0.00490  -0.00067   0.00429   2.67012
    R9        2.65012  -0.00204  -0.00148  -0.00538  -0.00686   2.64325
   R10        2.06080   0.00052  -0.00262   0.00154  -0.00108   2.05972
   R11        2.65448  -0.00147  -0.00031  -0.00340  -0.00370   2.65077
   R12        2.06539   0.00063  -0.00124   0.00222   0.00098   2.06636
   R13        2.65813  -0.00076   0.00137  -0.00094   0.00036   2.65849
   R14        2.06255   0.00058  -0.00175   0.00174  -0.00001   2.06254
   R15        2.65441  -0.00121   0.00183  -0.00332  -0.00155   2.65286
   R16        2.06254   0.00056  -0.00256   0.00190  -0.00066   2.06188
   R17        2.06139   0.00052  -0.00308   0.00178  -0.00130   2.06009
    A1        1.90491   0.00033   0.00330  -0.00222   0.00106   1.90597
    A2        1.89024  -0.00061  -0.00108  -0.00705  -0.00813   1.88211
    A3        1.89967   0.00007  -0.00131  -0.00140  -0.00273   1.89694
    A4        1.88580  -0.00007  -0.00392  -0.00057  -0.00447   1.88133
    A5        1.98566  -0.00143   0.00007  -0.00691  -0.00685   1.97881
    A6        1.89544   0.00172   0.00285   0.01808   0.02094   1.91638
    A7        1.90139  -0.00100  -0.00233   0.01494   0.00905   1.91043
    A8        1.99006   0.00498   0.02651   0.04785   0.07195   2.06201
    A9        1.89919  -0.00093   0.01490   0.01239   0.02421   1.92340
   A10        2.07459   0.00374  -0.00137   0.02413   0.02215   2.09674
   A11        2.12944  -0.00253   0.00920  -0.01761  -0.00896   2.12048
   A12        2.07906  -0.00122  -0.00792  -0.00699  -0.01515   2.06391
   A13        2.09910   0.00028   0.00420   0.00206   0.00635   2.10545
   A14        2.07334   0.00071  -0.00673   0.00773   0.00090   2.07424
   A15        2.11066  -0.00099   0.00246  -0.00986  -0.00751   2.10315
   A16        2.10212   0.00033   0.00238   0.00278   0.00529   2.10741
   A17        2.08090  -0.00007  -0.00448  -0.00033  -0.00488   2.07602
   A18        2.10012  -0.00026   0.00207  -0.00237  -0.00037   2.09975
   A19        2.10230   0.00032   0.00072   0.00317   0.00387   2.10617
   A20        2.08685  -0.00024  -0.00109  -0.00265  -0.00375   2.08310
   A21        2.09378  -0.00007   0.00023  -0.00031  -0.00008   2.09370
   A22        2.09788   0.00071   0.00304   0.00404   0.00705   2.10494
   A23        2.08877  -0.00057  -0.00395  -0.00392  -0.00787   2.08089
   A24        2.09638  -0.00014   0.00083  -0.00005   0.00079   2.09717
   A25        2.08544  -0.00042  -0.00268  -0.00465  -0.00741   2.07803
   A26        2.09876   0.00021   0.00080   0.00264   0.00348   2.10224
   A27        2.09897   0.00020   0.00187   0.00201   0.00391   2.10288
    D1       -1.04154   0.00108   0.02525   0.04918   0.07473  -0.96681
    D2        3.11664  -0.00037  -0.00945  -0.01031  -0.02006   3.09658
    D3        1.08659   0.00059   0.02858   0.04063   0.06953   1.15612
    D4       -1.03842  -0.00086  -0.00612  -0.01886  -0.02526  -1.06368
    D5       -3.09593   0.00080   0.02567   0.04822   0.07419  -3.02174
    D6        1.06225  -0.00065  -0.00903  -0.01126  -0.02060   1.04165
    D7       -1.14335   0.00166   0.21553   0.14164   0.35786  -0.78548
    D8        2.01345   0.00213   0.23448   0.17706   0.41275   2.42620
    D9        3.01362   0.00026   0.19085   0.08085   0.27049  -2.99908
   D10       -0.11277   0.00073   0.20981   0.11627   0.32538   0.21261
   D11       -3.13532   0.00042   0.01331   0.02762   0.04117  -3.09414
   D12       -0.00765   0.00029   0.00516   0.02207   0.02740   0.01976
   D13       -0.00848  -0.00006  -0.00514  -0.00687  -0.01192  -0.02040
   D14        3.11919  -0.00018  -0.01328  -0.01241  -0.02569   3.09350
   D15        3.10844  -0.00023  -0.02282  -0.01743  -0.03974   3.06870
   D16       -0.02291  -0.00036  -0.01896  -0.02781  -0.04632  -0.06923
   D17       -0.01791   0.00020  -0.00380   0.01782   0.01384  -0.00407
   D18        3.13392   0.00007   0.00006   0.00743   0.00726   3.14118
   D19        0.02197  -0.00010   0.00759  -0.00616   0.00150   0.02347
   D20        3.13917   0.00004  -0.00022   0.00397   0.00376  -3.14026
   D21       -3.10539   0.00001   0.01595  -0.00064   0.01543  -3.08996
   D22        0.01180   0.00015   0.00814   0.00949   0.01769   0.02948
   D23        0.03103  -0.00017   0.01042  -0.01565  -0.00516   0.02587
   D24       -3.12931  -0.00013   0.00422  -0.01148  -0.00725  -3.13656
   D25       -3.12092  -0.00004   0.00649  -0.00514   0.00148  -3.11944
   D26        0.00193   0.00000   0.00029  -0.00097  -0.00060   0.00133
   D27       -0.00895   0.00011  -0.00104   0.00837   0.00729  -0.00166
   D28        3.12633   0.00012  -0.00475   0.00959   0.00481   3.13114
   D29       -3.12605  -0.00003   0.00682  -0.00177   0.00507  -3.12098
   D30        0.00923  -0.00001   0.00310  -0.00054   0.00259   0.01182
   D31       -0.01746   0.00002  -0.00791   0.00252  -0.00543  -0.02288
   D32        3.13045   0.00001  -0.00419   0.00129  -0.00294   3.12750
   D33       -3.14023  -0.00001  -0.00166  -0.00162  -0.00323   3.13973
   D34        0.00768  -0.00003   0.00206  -0.00285  -0.00074   0.00694
         Item               Value     Threshold  Converged?
 Maximum Force            0.004983     0.000450     NO 
 RMS     Force            0.001222     0.000300     NO 
 Maximum Displacement     0.711040     0.001800     NO 
 RMS     Displacement     0.202326     0.001200     NO 
 Predicted change in Energy=-1.898064D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar 17 13:12:46 2016, MaxMem=  1048576000 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          6           0       -1.567256    0.862786   -0.367997
      2          1           0       -1.028753   -0.102363   -0.415214
      3          1           0       -1.903445    1.045011    0.681566
      4          1           0       -2.468118    0.778816   -1.001101
      5          7           0       -0.686578    1.920510   -0.891402
      6          1           0        0.197880    1.917470   -0.371116
      7          6           0       -1.196917    3.227874   -0.973754
      8          6           0       -2.496998    3.453759   -1.497146
      9          6           0       -0.412888    4.349798   -0.622952
     10          6           0       -2.993217    4.754089   -1.636464
     11          1           0       -3.092651    2.597478   -1.813349
     12          6           0       -0.907047    5.651514   -0.793214
     13          1           0        0.590148    4.188875   -0.218345
     14          6           0       -2.203663    5.864828   -1.287210
     15          1           0       -3.996199    4.903606   -2.040111
     16          1           0       -0.278611    6.500098   -0.518498
     17          1           0       -2.590518    6.877034   -1.406427
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  H    1.106222   0.000000
     3  H    1.117055   1.812313   0.000000
     4  H    1.104276   1.786480   1.794738   0.000000
     5  N    1.472524   2.106147   2.172900   2.118817   0.000000
     6  H    2.056228   2.363535   2.506969   2.966642   1.026145
     7  C    2.469359   3.380935   2.829163   2.759454   1.405855
     8  C    2.975322   3.996539   3.301690   2.720702   2.448551
     9  C    3.681959   4.499353   3.852940   4.137498   2.459352
    10  C    4.334122   5.379191   4.507563   4.059829   3.728923
    11  H    2.724890   3.674724   3.170010   2.087420   2.664106
    12  C    4.852690   5.767563   4.938386   5.120873   3.738801
    13  H    3.967323   4.590677   4.112387   4.646956   2.688589
    14  C    5.125465   6.143952   5.215059   5.100913   4.244508
    15  H    5.002396   6.041999   5.164872   4.519787   4.601303
    16  H    5.784682   6.645741   5.817063   6.144910   4.612821
    17  H    6.188423   7.220359   6.232518   6.112899   5.334545
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.006438   0.000000
     8  C    3.300076   1.419568   0.000000
     9  C    2.520453   1.412968   2.431176   0.000000
    10  C    4.453158   2.448511   1.398749   2.801563   0.000000
    11  H    3.656507   2.167054   1.089956   3.415963   2.166137
    12  C    3.916901   2.447580   2.802425   1.402728   2.422507
    13  H    2.310085   2.165125   3.421432   1.093473   3.895000
    14  C    4.710443   2.839950   2.437903   2.437914   1.406810
    15  H    5.412288   3.432372   2.155104   3.892964   1.091449
    16  H    4.609691   3.428993   3.893479   2.157019   3.415769
    17  H    5.783106   3.930101   3.425753   3.426781   2.173011
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.891616   0.000000
    13  H    4.317359   2.170571   0.000000
    14  C    3.426762   1.403832   3.428799   0.000000
    15  H    2.487177   3.414232   4.986407   2.168870   0.000000
    16  H    4.982560   1.091099   2.487285   2.168020   4.322563
    17  H    4.328086   2.170715   4.330632   1.090152   2.504379
                   16         17
    16  H    0.000000
    17  H    2.505077   0.000000
 Stoichiometry    C7H9N
 Framework group  C1[X(C7H9N)]
 Deg. of freedom    45
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.18D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.803335    0.333059    0.332905
      2          1           0       -3.819864    0.028479    0.020453
      3          1           0       -2.726385    0.269428    1.445488
      4          1           0       -2.663363    1.389882    0.044884
      5          7           0       -1.821397   -0.509718   -0.369842
      6          1           0       -2.027975   -1.498460   -0.189042
      7          6           0       -0.455420   -0.252683   -0.158969
      8          6           0        0.030362    1.081011   -0.180192
      9          6           0        0.478134   -1.302201   -0.005784
     10          6           0        1.395561    1.344795   -0.028038
     11          1           0       -0.675602    1.895258   -0.343347
     12          6           0        1.848824   -1.030516    0.116857
     13          1           0        0.116298   -2.333911    0.012481
     14          6           0        2.317582    0.292736    0.120837
     15          1           0        1.746087    2.378262   -0.046398
     16          1           0        2.548421   -1.860231    0.229263
     17          1           0        3.381913    0.502120    0.229416
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.8122810      1.5020700      1.1801645
 Leave Link  202 at Thu Mar 17 13:12:46 2016, MaxMem=  1048576000 cpu:         0.0
 (Enter /mnt/data/applications/G09/g09/l301.exe)
 Standard basis: 6-31G(d) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   138 symmetry adapted cartesian basis functions of A   symmetry.
 There are   138 symmetry adapted basis functions of A   symmetry.
   138 basis functions,   260 primitive gaussians,   138 cartesian basis functions
    29 alpha electrons       29 beta electrons
       nuclear repulsion energy       341.6630561739 Hartrees.
 IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX=  0.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121
 NAtoms=   17 NActive=   17 NUniq=   17 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=       -0.0182709281 Hartrees.
 Nuclear repulsion after empirical dispersion term =      341.6447852459 Hartrees.
 Leave Link  301 at Thu Mar 17 13:12:46 2016, MaxMem=  1048576000 cpu:         0.4
 (Enter /mnt/data/applications/G09/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   138 RedAO= T EigKep=  4.92D-04  NBF=   138
 NBsUse=   138 1.00D-06 EigRej= -1.00D+00 NBFU=   138
 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=   138   138   138   138   138 MxSgAt=    17 MxSgA2=    17.
 Leave Link  302 at Thu Mar 17 13:12:46 2016, MaxMem=  1048576000 cpu:         1.7
 (Enter /mnt/data/applications/G09/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar 17 13:12:46 2016, MaxMem=  1048576000 cpu:         0.3
 (Enter /mnt/data/applications/G09/g09/l401.exe)
 Initial guess from the checkpoint file:  "methylaniline.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999424    0.030026    0.001896   -0.015730 Ang=   3.89 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 Harris functional with IExCor= 3630 and IRadAn=       1 diagonalized for initial guess.
 HarFok:  IExCor= 3630 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -326.789380167732    
 Leave Link  401 at Thu Mar 17 13:12:47 2016, MaxMem=  1048576000 cpu:         3.4
 (Enter /mnt/data/applications/G09/g09/l502.exe)
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 Keep J ints in memory in canonical form, NReq=47419012.
 IVT=       77836 IEndB=       77836 NGot=  1048576000 MDV=  1002499729
 LenX=  1002499729 LenY=  1002480244
 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=   9591 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -326.606501440586    
 DIIS: error= 1.05D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -326.606501440586     IErMin= 1 ErrMin= 1.05D-02
 ErrMax= 1.05D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-02 BMatP= 2.52D-02
 IDIUse=3 WtCom= 8.95D-01 WtEn= 1.05D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=4.03D-03 MaxDP=4.98D-02              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -326.482474893503     Delta-E=        0.124026547083 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 3.42D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -326.606501440586     IErMin= 1 ErrMin= 1.05D-02
 ErrMax= 3.42D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.58D-01 BMatP= 2.52D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.864D+00 0.136D+00
 Coeff:      0.864D+00 0.136D+00
 Gap=     0.148 Goal=   None    Shift=    0.000
 RMSDP=2.53D-03 MaxDP=5.01D-02 DE= 1.24D-01 OVMax= 8.95D-02

 Cycle   3  Pass 0  IDiag  1:
 E= -326.656538115137     Delta-E=       -0.174063221634 Rises=F Damp=F
 DIIS: error= 5.10D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -326.656538115137     IErMin= 3 ErrMin= 5.10D-03
 ErrMax= 5.10D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.55D-03 BMatP= 2.52D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.227D-01 0.147D+00 0.830D+00
 Coeff:      0.227D-01 0.147D+00 0.830D+00
 Gap=     0.150 Goal=   None    Shift=    0.000
 RMSDP=7.19D-04 MaxDP=1.17D-02 DE=-1.74D-01 OVMax= 1.61D-02

 Cycle   4  Pass 0  IDiag  1:
 E= -326.661948452938     Delta-E=       -0.005410337801 Rises=F Damp=F
 DIIS: error= 1.15D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -326.661948452938     IErMin= 4 ErrMin= 1.15D-03
 ErrMax= 1.15D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.54D-04 BMatP= 5.55D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.355D-02 0.603D-01 0.380D+00 0.556D+00
 Coeff:      0.355D-02 0.603D-01 0.380D+00 0.556D+00
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=2.73D-04 MaxDP=7.51D-03 DE=-5.41D-03 OVMax= 1.79D-02

 Cycle   5  Pass 0  IDiag  1:
 E= -326.662170027062     Delta-E=       -0.000221574124 Rises=F Damp=F
 DIIS: error= 8.69D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -326.662170027062     IErMin= 5 ErrMin= 8.69D-04
 ErrMax= 8.69D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.33D-04 BMatP= 4.54D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.625D-03 0.182D-01 0.140D+00 0.406D+00 0.435D+00
 Coeff:      0.625D-03 0.182D-01 0.140D+00 0.406D+00 0.435D+00
 Gap=     0.147 Goal=   None    Shift=    0.000
 RMSDP=1.31D-04 MaxDP=3.46D-03 DE=-2.22D-04 OVMax= 9.38D-03

 Cycle   6  Pass 0  IDiag  1:
 E= -326.662403550096     Delta-E=       -0.000233523034 Rises=F Damp=F
 DIIS: error= 2.24D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -326.662403550096     IErMin= 6 ErrMin= 2.24D-04
 ErrMax= 2.24D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.30D-06 BMatP= 2.33D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.764D-04 0.539D-02 0.459D-01 0.182D+00 0.237D+00 0.530D+00
 Coeff:     -0.764D-04 0.539D-02 0.459D-01 0.182D+00 0.237D+00 0.530D+00
 Gap=     0.147 Goal=   None    Shift=    0.000
 RMSDP=3.70D-05 MaxDP=8.92D-04 DE=-2.34D-04 OVMax= 1.99D-03

 Cycle   7  Pass 0  IDiag  1:
 E= -326.662409557428     Delta-E=       -0.000006007332 Rises=F Damp=F
 DIIS: error= 1.66D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -326.662409557428     IErMin= 7 ErrMin= 1.66D-04
 ErrMax= 1.66D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.74D-06 BMatP= 9.30D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.717D-04 0.109D-02 0.116D-01 0.682D-01 0.103D+00 0.398D+00
 Coeff-Com:  0.418D+00
 Coeff:     -0.717D-04 0.109D-02 0.116D-01 0.682D-01 0.103D+00 0.398D+00
 Coeff:      0.418D+00
 Gap=     0.147 Goal=   None    Shift=    0.000
 RMSDP=1.69D-05 MaxDP=3.63D-04 DE=-6.01D-06 OVMax= 1.04D-03

 Cycle   8  Pass 0  IDiag  1:
 E= -326.662413860521     Delta-E=       -0.000004303093 Rises=F Damp=F
 DIIS: error= 3.12D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -326.662413860521     IErMin= 8 ErrMin= 3.12D-05
 ErrMax= 3.12D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.65D-08 BMatP= 3.74D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.339D-04 0.437D-03 0.491D-02 0.325D-01 0.514D-01 0.211D+00
 Coeff-Com:  0.245D+00 0.455D+00
 Coeff:     -0.339D-04 0.437D-03 0.491D-02 0.325D-01 0.514D-01 0.211D+00
 Coeff:      0.245D+00 0.455D+00
 Gap=     0.147 Goal=   None    Shift=    0.000
 RMSDP=2.84D-06 MaxDP=6.43D-05 DE=-4.30D-06 OVMax= 2.10D-04

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   9  Pass 1  IDiag  1:
 E= -326.662436865043     Delta-E=       -0.000023004521 Rises=F Damp=F
 DIIS: error= 1.42D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -326.662436865043     IErMin= 1 ErrMin= 1.42D-05
 ErrMax= 1.42D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.59D-08 BMatP= 6.59D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.147 Goal=   None    Shift=    0.000
 RMSDP=2.84D-06 MaxDP=6.43D-05 DE=-2.30D-05 OVMax= 1.56D-04

 Cycle  10  Pass 1  IDiag  1:
 E= -326.662436891738     Delta-E=       -0.000000026695 Rises=F Damp=F
 DIIS: error= 2.22D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -326.662436891738     IErMin= 1 ErrMin= 1.42D-05
 ErrMax= 2.22D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.92D-08 BMatP= 6.59D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.404D+00 0.596D+00
 Coeff:      0.404D+00 0.596D+00
 Gap=     0.147 Goal=   None    Shift=    0.000
 RMSDP=3.13D-06 MaxDP=9.25D-05 DE=-2.67D-08 OVMax= 2.29D-04

 Cycle  11  Pass 1  IDiag  1:
 E= -326.662436886334     Delta-E=        0.000000005404 Rises=F Damp=F
 DIIS: error= 2.46D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -326.662436891738     IErMin= 1 ErrMin= 1.42D-05
 ErrMax= 2.46D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.17D-08 BMatP= 3.92D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.282D-01 0.500D+00 0.472D+00
 Coeff:      0.282D-01 0.500D+00 0.472D+00
 Gap=     0.147 Goal=   None    Shift=    0.000
 RMSDP=1.88D-06 MaxDP=4.80D-05 DE= 5.40D-09 OVMax= 1.25D-04

 Cycle  12  Pass 1  IDiag  1:
 E= -326.662436934235     Delta-E=       -0.000000047901 Rises=F Damp=F
 DIIS: error= 3.40D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -326.662436934235     IErMin= 4 ErrMin= 3.40D-06
 ErrMax= 3.40D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.68D-09 BMatP= 3.92D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.181D-02 0.310D+00 0.323D+00 0.369D+00
 Coeff:     -0.181D-02 0.310D+00 0.323D+00 0.369D+00
 Gap=     0.147 Goal=   None    Shift=    0.000
 RMSDP=4.23D-07 MaxDP=1.43D-05 DE=-4.79D-08 OVMax= 2.84D-05

 Cycle  13  Pass 1  IDiag  1:
 E= -326.662436937130     Delta-E=       -0.000000002895 Rises=F Damp=F
 DIIS: error= 4.26D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -326.662436937130     IErMin= 5 ErrMin= 4.26D-07
 ErrMax= 4.26D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.80D-11 BMatP= 2.68D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.259D-02 0.133D+00 0.142D+00 0.192D+00 0.535D+00
 Coeff:     -0.259D-02 0.133D+00 0.142D+00 0.192D+00 0.535D+00
 Gap=     0.147 Goal=   None    Shift=    0.000
 RMSDP=7.66D-08 MaxDP=1.54D-06 DE=-2.89D-09 OVMax= 5.36D-06

 Cycle  14  Pass 1  IDiag  1:
 E= -326.662436937160     Delta-E=       -0.000000000030 Rises=F Damp=F
 DIIS: error= 1.87D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -326.662436937160     IErMin= 6 ErrMin= 1.87D-07
 ErrMax= 1.87D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.21D-11 BMatP= 4.80D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.134D-02 0.547D-01 0.592D-01 0.886D-01 0.367D+00 0.432D+00
 Coeff:     -0.134D-02 0.547D-01 0.592D-01 0.886D-01 0.367D+00 0.432D+00
 Gap=     0.147 Goal=   None    Shift=    0.000
 RMSDP=3.37D-08 MaxDP=6.45D-07 DE=-3.01D-11 OVMax= 2.36D-06

 Cycle  15  Pass 1  IDiag  1:
 E= -326.662436937170     Delta-E=       -0.000000000009 Rises=F Damp=F
 DIIS: error= 7.10D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -326.662436937170     IErMin= 7 ErrMin= 7.10D-08
 ErrMax= 7.10D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.85D-13 BMatP= 1.21D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.601D-03 0.204D-01 0.222D-01 0.354D-01 0.169D+00 0.256D+00
 Coeff-Com:  0.497D+00
 Coeff:     -0.601D-03 0.204D-01 0.222D-01 0.354D-01 0.169D+00 0.256D+00
 Coeff:      0.497D+00
 Gap=     0.147 Goal=   None    Shift=    0.000
 RMSDP=9.96D-09 MaxDP=2.82D-07 DE=-9.32D-12 OVMax= 6.12D-07

 SCF Done:  E(RB97D) =  -326.662436937     A.U. after   15 cycles
            NFock= 15  Conv=0.10D-07     -V/T= 2.0092
 KE= 3.236985963311D+02 PE=-1.440852626317D+03 EE= 4.488468078028D+02
 Leave Link  502 at Thu Mar 17 13:12:54 2016, MaxMem=  1048576000 cpu:        54.3
 (Enter /mnt/data/applications/G09/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient.
 Leave Link  701 at Thu Mar 17 13:12:54 2016, MaxMem=  1048576000 cpu:         1.4
 (Enter /mnt/data/applications/G09/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar 17 13:12:54 2016, MaxMem=  1048576000 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=      2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2527 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 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
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar 17 13:12:56 2016, MaxMem=  1048576000 cpu:        15.0
 (Enter /mnt/data/applications/G09/g09/l716.exe)
 Dipole        =-5.11882318D-01-1.67490962D-01 3.23130994D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.002140571   -0.002219678   -0.000172800
      2        1          -0.001542982    0.003561590    0.000371321
      3        1           0.001486731   -0.000462863   -0.004408093
      4        1           0.003804603   -0.001042076    0.002002121
      5        7           0.006304872   -0.002018047    0.009666402
      6        1          -0.003535112   -0.000269235   -0.004038396
      7        6          -0.006962017    0.002388572   -0.005239924
      8        6           0.002828289   -0.000064739    0.001811518
      9        6           0.000369491   -0.000833263   -0.000290380
     10        6           0.002106981    0.000861757   -0.000241707
     11        1          -0.002004227    0.001527302    0.000017982
     12        6          -0.000866277   -0.002031041    0.000740406
     13        1           0.000593398    0.000372910   -0.000002148
     14        6           0.000022687   -0.001124609   -0.000392334
     15        1          -0.000692391   -0.000054899   -0.000089940
     16        1           0.000502694    0.000635986    0.000243525
     17        1          -0.000276168    0.000772334    0.000022448
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.009666402 RMS     0.002608229
 Leave Link  716 at Thu Mar 17 13:12:56 2016, MaxMem=  1048576000 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     0.008086771 RMS     0.001913855
 Search for a local minimum.
 Step number   4 out of a maximum of   88
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .19139D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    3    4
 DE= -1.94D-03 DEPred=-1.90D-03 R= 1.02D+00
 TightC=F SS=  1.41D+00  RLast= 7.16D-01 DXNew= 1.4270D+00 2.1482D+00
 Trust test= 1.02D+00 RLast= 7.16D-01 DXMaxT set to 1.43D+00
 ITU=  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00201   0.00867   0.01792   0.02133   0.02153
     Eigenvalues ---    0.02155   0.02155   0.02156   0.02157   0.02163
     Eigenvalues ---    0.02198   0.02322   0.07067   0.07680   0.12808
     Eigenvalues ---    0.15531   0.15996   0.15997   0.15999   0.16000
     Eigenvalues ---    0.16084   0.16268   0.16483   0.19132   0.22030
     Eigenvalues ---    0.22101   0.23525   0.26755   0.33708   0.33715
     Eigenvalues ---    0.33720   0.33727   0.33867   0.36600   0.36923
     Eigenvalues ---    0.37226   0.37408   0.41985   0.42181   0.42694
     Eigenvalues ---    0.46322   0.46464   0.46666   0.47553   0.53635
 RFO step:  Lambda=-2.20620330D-03 EMin= 2.01335919D-03
 Quartic linear search produced a step of  0.76008.
 Iteration  1 RMS(Cart)=  0.14346600 RMS(Int)=  0.04261603
 Iteration  2 RMS(Cart)=  0.10542407 RMS(Int)=  0.00589963
 Iteration  3 RMS(Cart)=  0.00783014 RMS(Int)=  0.00153495
 Iteration  4 RMS(Cart)=  0.00002137 RMS(Int)=  0.00153490
 Iteration  5 RMS(Cart)=  0.00000003 RMS(Int)=  0.00153490
 ITry= 1 IFail=0 DXMaxC= 7.66D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.09046  -0.00387   0.00208  -0.00666  -0.00458   2.08588
    R2        2.11093  -0.00467   0.00526  -0.00679  -0.00153   2.10940
    R3        2.08678  -0.00417   0.00206  -0.00714  -0.00508   2.08170
    R4        2.78267  -0.00163  -0.00899  -0.01234  -0.02133   2.76134
    R5        1.93913  -0.00509   0.00231  -0.00765  -0.00534   1.93380
    R6        2.65668   0.00407  -0.03103  -0.00052  -0.03156   2.62512
    R7        2.68259  -0.00098   0.01347   0.00290   0.01643   2.69902
    R8        2.67012  -0.00022   0.00326   0.00319   0.00652   2.67664
    R9        2.64325   0.00028  -0.00522   0.00130  -0.00392   2.63933
   R10        2.05972  -0.00011  -0.00082  -0.00284  -0.00366   2.05605
   R11        2.65077  -0.00148  -0.00282  -0.00417  -0.00698   2.64379
   R12        2.06636   0.00049   0.00074   0.00069   0.00143   2.06780
   R13        2.65849  -0.00127   0.00027  -0.00263  -0.00241   2.65607
   R14        2.06254   0.00066  -0.00001   0.00116   0.00115   2.06369
   R15        2.65286  -0.00096  -0.00118  -0.00106  -0.00229   2.65057
   R16        2.06188   0.00085  -0.00050   0.00139   0.00089   2.06277
   R17        2.06009   0.00081  -0.00099   0.00090  -0.00008   2.06000
    A1        1.90597   0.00020   0.00081   0.00078   0.00150   1.90748
    A2        1.88211  -0.00052  -0.00618  -0.00764  -0.01373   1.86838
    A3        1.89694  -0.00072  -0.00207  -0.01073  -0.01281   1.88413
    A4        1.88133   0.00023  -0.00340   0.00504   0.00154   1.88287
    A5        1.97881  -0.00040  -0.00521   0.00090  -0.00440   1.97441
    A6        1.91638   0.00121   0.01591   0.01130   0.02720   1.94358
    A7        1.91043  -0.00045   0.00688   0.01213   0.01090   1.92133
    A8        2.06201   0.00485   0.05469   0.04752   0.09588   2.15789
    A9        1.92340  -0.00189   0.01840   0.00879   0.01937   1.94277
   A10        2.09674   0.00809   0.01684   0.04275   0.05902   2.15576
   A11        2.12048  -0.00759  -0.00681  -0.03498  -0.04218   2.07830
   A12        2.06391  -0.00048  -0.01152  -0.00656  -0.01826   2.04564
   A13        2.10545  -0.00058   0.00483  -0.00101   0.00387   2.10933
   A14        2.07424   0.00278   0.00069   0.01848   0.01909   2.09334
   A15        2.10315  -0.00220  -0.00571  -0.01743  -0.02322   2.07993
   A16        2.10741   0.00070   0.00402   0.00558   0.00969   2.11710
   A17        2.07602   0.00011  -0.00371  -0.00108  -0.00485   2.07116
   A18        2.09975  -0.00081  -0.00028  -0.00449  -0.00483   2.09492
   A19        2.10617   0.00084   0.00294   0.00617   0.00903   2.11520
   A20        2.08310  -0.00057  -0.00285  -0.00462  -0.00750   2.07560
   A21        2.09370  -0.00027  -0.00006  -0.00123  -0.00132   2.09238
   A22        2.10494   0.00009   0.00536   0.00148   0.00681   2.11174
   A23        2.08089  -0.00008  -0.00599  -0.00225  -0.00823   2.07267
   A24        2.09717  -0.00001   0.00060   0.00094   0.00153   2.09870
   A25        2.07803  -0.00056  -0.00564  -0.00502  -0.01075   2.06728
   A26        2.10224   0.00034   0.00265   0.00268   0.00535   2.10760
   A27        2.10288   0.00022   0.00297   0.00242   0.00543   2.10831
    D1       -0.96681   0.00115   0.05680   0.12026   0.17775  -0.78906
    D2        3.09658   0.00012  -0.01525   0.05604   0.03995   3.13653
    D3        1.15612   0.00061   0.05285   0.11416   0.16777   1.32389
    D4       -1.06368  -0.00041  -0.01920   0.04994   0.02997  -1.03371
    D5       -3.02174   0.00151   0.05639   0.12930   0.18652  -2.83521
    D6        1.04165   0.00048  -0.01566   0.06508   0.04873   1.09038
    D7       -0.78548   0.00133   0.27200   0.16009   0.43330  -0.35218
    D8        2.42620   0.00106   0.31372   0.13979   0.45531   2.88151
    D9       -2.99908  -0.00043   0.20559   0.09364   0.29745  -2.70163
   D10        0.21261  -0.00070   0.24731   0.07334   0.31945   0.53206
   D11       -3.09414   0.00038   0.03130   0.00472   0.03677  -3.05737
   D12        0.01976   0.00038   0.02083   0.00608   0.02735   0.04711
   D13       -0.02040   0.00035  -0.00906   0.02315   0.01412  -0.00627
   D14        3.09350   0.00035  -0.01952   0.02451   0.00470   3.09820
   D15        3.06870   0.00060  -0.03020   0.01371  -0.01547   3.05323
   D16       -0.06923   0.00046  -0.03520   0.01258  -0.02172  -0.09095
   D17       -0.00407   0.00000   0.01052  -0.00818   0.00203  -0.00204
   D18        3.14118  -0.00015   0.00552  -0.00930  -0.00421   3.13697
   D19        0.02347  -0.00036   0.00114  -0.01970  -0.01845   0.00503
   D20       -3.14026  -0.00001   0.00285  -0.00260   0.00021  -3.14005
   D21       -3.08996  -0.00044   0.01173  -0.02166  -0.00977  -3.09973
   D22        0.02948  -0.00009   0.01344  -0.00455   0.00889   0.03837
   D23        0.02587  -0.00030  -0.00392  -0.01030  -0.01402   0.01185
   D24       -3.13656  -0.00011  -0.00551  -0.00081  -0.00632   3.14031
   D25       -3.11944  -0.00015   0.00113  -0.00915  -0.00769  -3.12713
   D26        0.00133   0.00004  -0.00046   0.00033   0.00001   0.00134
   D27       -0.00166   0.00004   0.00554   0.00089   0.00629   0.00462
   D28        3.13114   0.00025   0.00365   0.01163   0.01520  -3.13685
   D29       -3.12098  -0.00031   0.00385  -0.01627  -0.01247  -3.13345
   D30        0.01182  -0.00010   0.00197  -0.00553  -0.00356   0.00826
   D31       -0.02288   0.00029  -0.00412   0.01408   0.00990  -0.01299
   D32        3.12750   0.00008  -0.00224   0.00334   0.00098   3.12849
   D33        3.13973   0.00010  -0.00245   0.00455   0.00220  -3.14126
   D34        0.00694  -0.00011  -0.00057  -0.00619  -0.00672   0.00022
         Item               Value     Threshold  Converged?
 Maximum Force            0.008087     0.000450     NO 
 RMS     Force            0.001914     0.000300     NO 
 Maximum Displacement     0.765729     0.001800     NO 
 RMS     Displacement     0.238579     0.001200     NO 
 Predicted change in Energy=-1.655975D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar 17 13:12:56 2016, MaxMem=  1048576000 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          6           0       -1.529180    0.774992   -0.509644
      2          1           0       -0.848036   -0.086220   -0.396812
      3          1           0       -2.215004    0.820428    0.369896
      4          1           0       -2.141036    0.587571   -1.406307
      5          7           0       -0.713273    1.977370   -0.663896
      6          1           0        0.043405    1.979347    0.025030
      7          6           0       -1.243034    3.250008   -0.835646
      8          6           0       -2.574518    3.495204   -1.290575
      9          6           0       -0.401643    4.375574   -0.658449
     10          6           0       -3.018401    4.795901   -1.539278
     11          1           0       -3.245833    2.660324   -1.480551
     12          6           0       -0.857111    5.672055   -0.921078
     13          1           0        0.622001    4.215564   -0.306467
     14          6           0       -2.170503    5.901865   -1.356431
     15          1           0       -4.043215    4.947217   -1.884896
     16          1           0       -0.173722    6.509564   -0.769154
     17          1           0       -2.525729    6.914421   -1.548475
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  H    1.103799   0.000000
     3  H    1.116248   1.810649   0.000000
     4  H    1.101589   1.773393   1.792928   0.000000
     5  N    1.461236   2.085161   2.159267   2.126317   0.000000
     6  H    2.051675   2.288926   2.561725   2.959316   1.023320
     7  C    2.512740   3.388070   2.881131   2.867165   1.389156
     8  C    3.016976   4.075064   3.168729   2.942046   2.482092
     9  C    3.775933   4.491695   4.121266   4.234825   2.418372
    10  C    4.409721   5.463590   4.482720   4.300871   3.744867
    11  H    2.728376   3.803606   2.805705   2.349978   2.747219
    12  C    4.960059   5.782099   5.200843   5.266487   3.706417
    13  H    4.062807   4.546924   4.475826   4.691093   2.630632
    14  C    5.235760   6.207008   5.366860   5.314610   4.243205
    15  H    5.061536   6.144839   5.045476   4.780569   4.625942
    16  H    5.898299   6.640610   6.150654   6.272662   4.565411
    17  H    6.305939   7.290401   6.396362   6.340129   5.333099
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.002566   0.000000
     8  C    3.298812   1.428261   0.000000
     9  C    2.531228   1.416416   2.428172   0.000000
    10  C    4.444625   2.456992   1.396674   2.792840   0.000000
    11  H    3.680977   2.185139   1.088017   3.421600   2.148456
    12  C    3.916905   2.454087   2.797265   1.399032   2.412673
    13  H    2.333524   2.165799   3.421274   1.094231   3.887048
    14  C    4.711261   2.857230   2.441225   2.438362   1.405532
    15  H    5.399679   3.438379   2.149099   3.884841   1.092058
    16  H    4.604427   3.431116   3.888710   2.148981   3.409095
    17  H    5.781983   3.947322   3.429276   3.427774   2.175072
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.884524   0.000000
    13  H    4.330980   2.164922   0.000000
    14  C    3.417504   1.402620   3.426969   0.000000
    15  H    2.455441   3.406697   4.979055   2.167413   0.000000
    16  H    4.976002   1.091569   2.471779   2.168254   4.319581
    17  H    4.315148   2.172875   4.328350   1.090108   2.507156
                   16         17
    16  H    0.000000
    17  H    2.510615   0.000000
 Stoichiometry    C7H9N
 Framework group  C1[X(C7H9N)]
 Deg. of freedom    45
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 7.34D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.889593    0.352078    0.094347
      2          1           0       -3.841547   -0.173344   -0.095619
      3          1           0       -2.887718    0.745712    1.138884
      4          1           0       -2.853472    1.213218   -0.591681
      5          7           0       -1.798452   -0.583689   -0.168262
      6          1           0       -2.003755   -1.491299    0.257506
      7          6           0       -0.455020   -0.256067   -0.035567
      8          6           0        0.033654    1.085985   -0.040369
      9          6           0        0.506710   -1.295318    0.000073
     10          6           0        1.404807    1.349180   -0.003408
     11          1           0       -0.664387    1.917809   -0.108098
     12          6           0        1.877426   -1.016556    0.026865
     13          1           0        0.158574   -2.332653    0.008932
     14          6           0        2.345607    0.305603    0.033533
     15          1           0        1.743614    2.387346   -0.006816
     16          1           0        2.582249   -1.849590    0.055184
     17          1           0        3.414071    0.519192    0.066696
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.9576975      1.4744402      1.1483472
 Leave Link  202 at Thu Mar 17 13:12:56 2016, MaxMem=  1048576000 cpu:         0.0
 (Enter /mnt/data/applications/G09/g09/l301.exe)
 Standard basis: 6-31G(d) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   138 symmetry adapted cartesian basis functions of A   symmetry.
 There are   138 symmetry adapted basis functions of A   symmetry.
   138 basis functions,   260 primitive gaussians,   138 cartesian basis functions
    29 alpha electrons       29 beta electrons
       nuclear repulsion energy       341.0122390339 Hartrees.
 IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX=  0.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121
 NAtoms=   17 NActive=   17 NUniq=   17 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=       -0.0177824474 Hartrees.
 Nuclear repulsion after empirical dispersion term =      340.9944565866 Hartrees.
 Leave Link  301 at Thu Mar 17 13:12:56 2016, MaxMem=  1048576000 cpu:         0.4
 (Enter /mnt/data/applications/G09/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   138 RedAO= T EigKep=  4.93D-04  NBF=   138
 NBsUse=   138 1.00D-06 EigRej= -1.00D+00 NBFU=   138
 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=   138   138   138   138   138 MxSgAt=    17 MxSgA2=    17.
 Leave Link  302 at Thu Mar 17 13:12:57 2016, MaxMem=  1048576000 cpu:         2.3
 (Enter /mnt/data/applications/G09/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar 17 13:12:57 2016, MaxMem=  1048576000 cpu:         0.2
 (Enter /mnt/data/applications/G09/g09/l401.exe)
 Initial guess from the checkpoint file:  "methylaniline.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999901    0.013404    0.001414   -0.003958 Ang=   1.61 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 Harris functional with IExCor= 3630 and IRadAn=       1 diagonalized for initial guess.
 HarFok:  IExCor= 3630 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -326.793173112571    
 Leave Link  401 at Thu Mar 17 13:12:57 2016, MaxMem=  1048576000 cpu:         3.7
 (Enter /mnt/data/applications/G09/g09/l502.exe)
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 Keep J ints in memory in canonical form, NReq=47419012.
 IVT=       77836 IEndB=       77836 NGot=  1048576000 MDV=  1002499729
 LenX=  1002499729 LenY=  1002480244
 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=   9591 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -326.582810615557    
 DIIS: error= 1.28D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -326.582810615557     IErMin= 1 ErrMin= 1.28D-02
 ErrMax= 1.28D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-02 BMatP= 3.60D-02
 IDIUse=3 WtCom= 8.72D-01 WtEn= 1.28D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=4.27D-03 MaxDP=5.65D-02              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -326.478288441932     Delta-E=        0.104522173625 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 4.21D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -326.582810615557     IErMin= 1 ErrMin= 1.28D-02
 ErrMax= 4.21D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.62D-01 BMatP= 3.60D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.818D+00 0.182D+00
 Coeff:      0.818D+00 0.182D+00
 Gap=     0.150 Goal=   None    Shift=    0.000
 RMSDP=3.02D-03 MaxDP=5.12D-02 DE= 1.05D-01 OVMax= 1.07D-01

 Cycle   3  Pass 0  IDiag  1:
 E= -326.652557582102     Delta-E=       -0.174269140170 Rises=F Damp=F
 DIIS: error= 8.62D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -326.652557582102     IErMin= 3 ErrMin= 8.62D-03
 ErrMax= 8.62D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.94D-03 BMatP= 3.60D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.236D-01 0.187D+00 0.789D+00
 Coeff:      0.236D-01 0.187D+00 0.789D+00
 Gap=     0.147 Goal=   None    Shift=    0.000
 RMSDP=9.68D-04 MaxDP=1.61D-02 DE=-1.74D-01 OVMax= 3.20D-02

 Cycle   4  Pass 0  IDiag  1:
 E= -326.662603750173     Delta-E=       -0.010046168071 Rises=F Damp=F
 DIIS: error= 2.32D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -326.662603750173     IErMin= 4 ErrMin= 2.32D-03
 ErrMax= 2.32D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.03D-04 BMatP= 9.94D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.390D-02 0.707D-01 0.346D+00 0.580D+00
 Coeff:      0.390D-02 0.707D-01 0.346D+00 0.580D+00
 Gap=     0.146 Goal=   None    Shift=    0.000
 RMSDP=3.40D-04 MaxDP=8.39D-03 DE=-1.00D-02 OVMax= 2.02D-02

 Cycle   5  Pass 0  IDiag  1:
 E= -326.662740792827     Delta-E=       -0.000137042654 Rises=F Damp=F
 DIIS: error= 2.52D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -326.662740792827     IErMin= 4 ErrMin= 2.32D-03
 ErrMax= 2.52D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.38D-04 BMatP= 6.03D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.396D-03 0.232D-01 0.133D+00 0.444D+00 0.399D+00
 Coeff:      0.396D-03 0.232D-01 0.133D+00 0.444D+00 0.399D+00
 Gap=     0.146 Goal=   None    Shift=    0.000
 RMSDP=2.00D-04 MaxDP=4.06D-03 DE=-1.37D-04 OVMax= 1.18D-02

 Cycle   6  Pass 0  IDiag  1:
 E= -326.663255301533     Delta-E=       -0.000514508705 Rises=F Damp=F
 DIIS: error= 4.21D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -326.663255301533     IErMin= 6 ErrMin= 4.21D-04
 ErrMax= 4.21D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.59D-05 BMatP= 4.38D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.308D-04 0.588D-02 0.391D-01 0.184D+00 0.224D+00 0.547D+00
 Coeff:      0.308D-04 0.588D-02 0.391D-01 0.184D+00 0.224D+00 0.547D+00
 Gap=     0.146 Goal=   None    Shift=    0.000
 RMSDP=4.29D-05 MaxDP=1.15D-03 DE=-5.15D-04 OVMax= 2.47D-03

 Cycle   7  Pass 0  IDiag  1:
 E= -326.663269663022     Delta-E=       -0.000014361489 Rises=F Damp=F
 DIIS: error= 1.31D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -326.663269663022     IErMin= 7 ErrMin= 1.31D-04
 ErrMax= 1.31D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.05D-06 BMatP= 1.59D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.798D-04 0.129D-02 0.102D-01 0.706D-01 0.104D+00 0.376D+00
 Coeff-Com:  0.439D+00
 Coeff:     -0.798D-04 0.129D-02 0.102D-01 0.706D-01 0.104D+00 0.376D+00
 Coeff:      0.439D+00
 Gap=     0.146 Goal=   None    Shift=    0.000
 RMSDP=1.50D-05 MaxDP=5.13D-04 DE=-1.44D-05 OVMax= 8.17D-04

 Cycle   8  Pass 0  IDiag  1:
 E= -326.663273336311     Delta-E=       -0.000003673289 Rises=F Damp=F
 DIIS: error= 2.47D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -326.663273336311     IErMin= 8 ErrMin= 2.47D-05
 ErrMax= 2.47D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.14D-07 BMatP= 4.05D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.346D-04 0.511D-03 0.433D-02 0.345D-01 0.525D-01 0.204D+00
 Coeff-Com:  0.256D+00 0.448D+00
 Coeff:     -0.346D-04 0.511D-03 0.433D-02 0.345D-01 0.525D-01 0.204D+00
 Coeff:      0.256D+00 0.448D+00
 Gap=     0.146 Goal=   None    Shift=    0.000
 RMSDP=3.84D-06 MaxDP=9.64D-05 DE=-3.67D-06 OVMax= 2.63D-04

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   9  Pass 1  IDiag  1:
 E= -326.663237774211     Delta-E=        0.000035562100 Rises=F Damp=F
 DIIS: error= 1.66D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -326.663237774211     IErMin= 1 ErrMin= 1.66D-05
 ErrMax= 1.66D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.44D-08 BMatP= 9.44D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.146 Goal=   None    Shift=    0.000
 RMSDP=3.84D-06 MaxDP=9.64D-05 DE= 3.56D-05 OVMax= 3.18D-04

 Cycle  10  Pass 1  IDiag  1:
 E= -326.663237718743     Delta-E=        0.000000055468 Rises=F Damp=F
 DIIS: error= 3.61D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -326.663237774211     IErMin= 1 ErrMin= 1.66D-05
 ErrMax= 3.61D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.36D-07 BMatP= 9.44D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.562D+00 0.438D+00
 Coeff:      0.562D+00 0.438D+00
 Gap=     0.146 Goal=   None    Shift=    0.000
 RMSDP=4.86D-06 MaxDP=9.37D-05 DE= 5.55D-08 OVMax= 3.50D-04

 Cycle  11  Pass 1  IDiag  1:
 E= -326.663237827932     Delta-E=       -0.000000109189 Rises=F Damp=F
 DIIS: error= 2.15D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -326.663237827932     IErMin= 1 ErrMin= 1.66D-05
 ErrMax= 2.15D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.66D-08 BMatP= 9.44D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.280D-01 0.364D+00 0.608D+00
 Coeff:      0.280D-01 0.364D+00 0.608D+00
 Gap=     0.146 Goal=   None    Shift=    0.000
 RMSDP=1.99D-06 MaxDP=4.10D-05 DE=-1.09D-07 OVMax= 1.34D-04

 Cycle  12  Pass 1  IDiag  1:
 E= -326.663237882025     Delta-E=       -0.000000054092 Rises=F Damp=F
 DIIS: error= 5.53D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -326.663237882025     IErMin= 4 ErrMin= 5.53D-06
 ErrMax= 5.53D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.30D-09 BMatP= 4.66D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.283D-02 0.222D+00 0.396D+00 0.385D+00
 Coeff:     -0.283D-02 0.222D+00 0.396D+00 0.385D+00
 Gap=     0.146 Goal=   None    Shift=    0.000
 RMSDP=4.36D-07 MaxDP=1.16D-05 DE=-5.41D-08 OVMax= 3.43D-05

 Cycle  13  Pass 1  IDiag  1:
 E= -326.663237885298     Delta-E=       -0.000000003274 Rises=F Damp=F
 DIIS: error= 1.34D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -326.663237885298     IErMin= 5 ErrMin= 1.34D-06
 ErrMax= 1.34D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.11D-11 BMatP= 3.30D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.273D-02 0.107D+00 0.190D+00 0.221D+00 0.486D+00
 Coeff:     -0.273D-02 0.107D+00 0.190D+00 0.221D+00 0.486D+00
 Gap=     0.146 Goal=   None    Shift=    0.000
 RMSDP=1.25D-07 MaxDP=2.58D-06 DE=-3.27D-09 OVMax= 7.88D-06

 Cycle  14  Pass 1  IDiag  1:
 E= -326.663237885374     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 5.36D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -326.663237885374     IErMin= 6 ErrMin= 5.36D-07
 ErrMax= 5.36D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.88D-11 BMatP= 9.11D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.181D-02 0.460D-01 0.810D-01 0.105D+00 0.357D+00 0.412D+00
 Coeff:     -0.181D-02 0.460D-01 0.810D-01 0.105D+00 0.357D+00 0.412D+00
 Gap=     0.146 Goal=   None    Shift=    0.000
 RMSDP=4.68D-08 MaxDP=1.10D-06 DE=-7.55D-11 OVMax= 2.93D-06

 Cycle  15  Pass 1  IDiag  1:
 E= -326.663237885412     Delta-E=       -0.000000000038 Rises=F Damp=F
 DIIS: error= 5.14D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -326.663237885412     IErMin= 7 ErrMin= 5.14D-08
 ErrMax= 5.14D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.06D-12 BMatP= 2.88D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.672D-03 0.136D-01 0.234D-01 0.335D-01 0.148D+00 0.223D+00
 Coeff-Com:  0.559D+00
 Coeff:     -0.672D-03 0.136D-01 0.234D-01 0.335D-01 0.148D+00 0.223D+00
 Coeff:      0.559D+00
 Gap=     0.146 Goal=   None    Shift=    0.000
 RMSDP=1.07D-08 MaxDP=2.94D-07 DE=-3.77D-11 OVMax= 7.91D-07

 Cycle  16  Pass 1  IDiag  1:
 E= -326.663237885419     Delta-E=       -0.000000000008 Rises=F Damp=F
 DIIS: error= 3.25D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -326.663237885419     IErMin= 8 ErrMin= 3.25D-08
 ErrMax= 3.25D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.57D-13 BMatP= 1.06D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.234D-03 0.397D-02 0.663D-02 0.997D-02 0.554D-01 0.951D-01
 Coeff-Com:  0.373D+00 0.456D+00
 Coeff:     -0.234D-03 0.397D-02 0.663D-02 0.997D-02 0.554D-01 0.951D-01
 Coeff:      0.373D+00 0.456D+00
 Gap=     0.146 Goal=   None    Shift=    0.000
 RMSDP=4.31D-09 MaxDP=1.20D-07 DE=-7.50D-12 OVMax= 2.96D-07

 SCF Done:  E(RB97D) =  -326.663237885     A.U. after   16 cycles
            NFock= 16  Conv=0.43D-08     -V/T= 2.0091
 KE= 3.237129349359D+02 PE=-1.439581530259D+03 EE= 4.482109008515D+02
 Leave Link  502 at Thu Mar 17 13:13:05 2016, MaxMem=  1048576000 cpu:        58.5
 (Enter /mnt/data/applications/G09/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient.
 Leave Link  701 at Thu Mar 17 13:13:05 2016, MaxMem=  1048576000 cpu:         1.3
 (Enter /mnt/data/applications/G09/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar 17 13:13:05 2016, MaxMem=  1048576000 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=      2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2527 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 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
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar 17 13:13:07 2016, MaxMem=  1048576000 cpu:        14.9
 (Enter /mnt/data/applications/G09/g09/l716.exe)
 Dipole        =-6.76597765D-01-1.35697504D-01 2.85206324D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.004675475    0.000581370    0.002211471
      2        1          -0.001644906    0.002419095    0.000982506
      3        1           0.001874839   -0.000888744   -0.003180525
      4        1           0.000657253    0.002934444   -0.000651826
      5        7           0.008717795   -0.008760762    0.009544469
      6        1          -0.000988326    0.000576093   -0.006013133
      7        6          -0.012778524    0.010378001   -0.009223199
      8        6           0.008596925   -0.007498215    0.002248302
      9        6           0.000871768   -0.000413006    0.002391756
     10        6           0.000672655    0.004644656   -0.000482082
     11        1          -0.000981183   -0.002477947    0.001444946
     12        6           0.001388514   -0.000587726    0.002558526
     13        1           0.000346267    0.000309759   -0.000880275
     14        6          -0.001779200   -0.002408263   -0.000484486
     15        1          -0.000416488   -0.000138801   -0.000074129
     16        1           0.000271869    0.000726641   -0.000021387
     17        1          -0.000133784    0.000603404   -0.000370933
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.012778524 RMS     0.004180934
 Leave Link  716 at Thu Mar 17 13:13:07 2016, MaxMem=  1048576000 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     0.014252058 RMS     0.002783173
 Search for a local minimum.
 Step number   5 out of a maximum of   88
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .27832D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    4    5
 DE= -8.01D-04 DEPred=-1.66D-03 R= 4.84D-01
 Trust test= 4.84D-01 RLast= 8.42D-01 DXMaxT set to 1.43D+00
 ITU=  0  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00338   0.00864   0.01708   0.01838   0.02152
     Eigenvalues ---    0.02154   0.02155   0.02156   0.02156   0.02157
     Eigenvalues ---    0.02168   0.02228   0.07041   0.07653   0.13916
     Eigenvalues ---    0.15977   0.15999   0.16000   0.16000   0.16028
     Eigenvalues ---    0.16085   0.16365   0.16708   0.21943   0.22079
     Eigenvalues ---    0.23448   0.24394   0.29551   0.33709   0.33720
     Eigenvalues ---    0.33724   0.33753   0.33922   0.36197   0.37050
     Eigenvalues ---    0.37228   0.38277   0.41141   0.42159   0.43541
     Eigenvalues ---    0.46324   0.46473   0.47136   0.48310   0.49858
 RFO step:  Lambda=-1.53256986D-03 EMin= 3.37616365D-03
 Quartic linear search produced a step of -0.30368.
 Iteration  1 RMS(Cart)=  0.03790948 RMS(Int)=  0.00083205
 Iteration  2 RMS(Cart)=  0.00101483 RMS(Int)=  0.00033867
 Iteration  3 RMS(Cart)=  0.00000087 RMS(Int)=  0.00033867
 ITry= 1 IFail=0 DXMaxC= 1.23D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.08588  -0.00280   0.00139  -0.00875  -0.00736   2.07852
    R2        2.10940  -0.00369   0.00046  -0.01038  -0.00992   2.09948
    R3        2.08170  -0.00033   0.00154  -0.00495  -0.00340   2.07830
    R4        2.76134  -0.00210   0.00648  -0.00850  -0.00202   2.75931
    R5        1.93380  -0.00478   0.00162  -0.01066  -0.00904   1.92476
    R6        2.62512   0.00473   0.00958   0.00623   0.01582   2.64094
    R7        2.69902  -0.00948  -0.00499  -0.01099  -0.01593   2.68309
    R8        2.67664   0.00041  -0.00198   0.00127  -0.00066   2.67598
    R9        2.63933   0.00323   0.00119   0.00376   0.00495   2.64428
   R10        2.05605   0.00225   0.00111   0.00349   0.00461   2.06066
   R11        2.64379  -0.00079   0.00212  -0.00314  -0.00102   2.64277
   R12        2.06780   0.00000  -0.00044   0.00070   0.00026   2.06806
   R13        2.65607  -0.00082   0.00073  -0.00206  -0.00137   2.65470
   R14        2.06369   0.00039  -0.00035   0.00153   0.00118   2.06487
   R15        2.65057   0.00194   0.00070   0.00194   0.00258   2.65315
   R16        2.06277   0.00073  -0.00027   0.00229   0.00202   2.06479
   R17        2.06000   0.00067   0.00003   0.00199   0.00202   2.06202
    A1        1.90748  -0.00072  -0.00046  -0.00110  -0.00156   1.90592
    A2        1.86838   0.00220   0.00417   0.00510   0.00924   1.87762
    A3        1.88413   0.00048   0.00389  -0.00090   0.00297   1.88711
    A4        1.88287   0.00081  -0.00047   0.00213   0.00170   1.88457
    A5        1.97441   0.00192   0.00134   0.00640   0.00775   1.98216
    A6        1.94358  -0.00462  -0.00826  -0.01154  -0.01979   1.92379
    A7        1.92133   0.00701  -0.00331   0.03845   0.03686   1.95819
    A8        2.15789  -0.01425  -0.02912  -0.00790  -0.03560   2.12229
    A9        1.94277   0.00482  -0.00588   0.02710   0.02292   1.96568
   A10        2.15576  -0.00732  -0.01792   0.00369  -0.01466   2.14110
   A11        2.07830   0.00268   0.01281  -0.00841   0.00398   2.08229
   A12        2.04564   0.00474   0.00555   0.00814   0.01349   2.05913
   A13        2.10933  -0.00173  -0.00118  -0.00596  -0.00710   2.10222
   A14        2.09334  -0.00046  -0.00580   0.00654   0.00065   2.09399
   A15        2.07993   0.00222   0.00705  -0.00006   0.00690   2.08683
   A16        2.11710  -0.00187  -0.00294  -0.00299  -0.00584   2.11126
   A17        2.07116   0.00134   0.00147   0.00395   0.00538   2.07654
   A18        2.09492   0.00053   0.00147  -0.00096   0.00046   2.09538
   A19        2.11520  -0.00039  -0.00274   0.00213  -0.00064   2.11456
   A20        2.07560  -0.00001   0.00228  -0.00271  -0.00044   2.07517
   A21        2.09238   0.00040   0.00040   0.00064   0.00103   2.09341
   A22        2.11174  -0.00138  -0.00207  -0.00153  -0.00364   2.10811
   A23        2.07267   0.00097   0.00250   0.00101   0.00349   2.07615
   A24        2.09870   0.00042  -0.00047   0.00071   0.00023   2.09893
   A25        2.06728   0.00065   0.00326   0.00053   0.00372   2.07100
   A26        2.10760  -0.00032  -0.00163  -0.00010  -0.00170   2.10590
   A27        2.10831  -0.00033  -0.00165  -0.00043  -0.00205   2.10626
    D1       -0.78906   0.00030  -0.05398   0.10463   0.05048  -0.73858
    D2        3.13653  -0.00013  -0.01213   0.01793   0.00598  -3.14067
    D3        1.32389   0.00094  -0.05095   0.10668   0.05558   1.37947
    D4       -1.03371   0.00052  -0.00910   0.01998   0.01107  -1.02263
    D5       -2.83521  -0.00005  -0.05664   0.10552   0.04867  -2.78654
    D6        1.09038  -0.00047  -0.01480   0.01882   0.00417   1.09454
    D7       -0.35218   0.00101  -0.13159   0.17838   0.04638  -0.30581
    D8        2.88151  -0.00062  -0.13827   0.13270  -0.00574   2.87577
    D9       -2.70163  -0.00011  -0.09033   0.08672  -0.00345  -2.70508
   D10        0.53206  -0.00174  -0.09701   0.04104  -0.05556   0.47650
   D11       -3.05737  -0.00103  -0.01117  -0.01857  -0.02971  -3.08708
   D12        0.04711  -0.00029  -0.00831  -0.00223  -0.01052   0.03659
   D13       -0.00627   0.00048  -0.00429   0.02551   0.02131   0.01503
   D14        3.09820   0.00122  -0.00143   0.04184   0.04049   3.13869
   D15        3.05323   0.00086   0.00470   0.03606   0.04092   3.09415
   D16       -0.09095   0.00095   0.00660   0.03565   0.04240  -0.04855
   D17       -0.00204  -0.00003  -0.00062  -0.00659  -0.00729  -0.00933
   D18        3.13697   0.00006   0.00128  -0.00700  -0.00581   3.13116
   D19        0.00503  -0.00045   0.00560  -0.02195  -0.01630  -0.01127
   D20       -3.14005  -0.00003  -0.00006  -0.00233  -0.00236   3.14077
   D21       -3.09973  -0.00113   0.00297  -0.03830  -0.03528  -3.13501
   D22        0.03837  -0.00071  -0.00270  -0.01868  -0.02134   0.01704
   D23        0.01185  -0.00048   0.00426  -0.01647  -0.01221  -0.00036
   D24        3.14031   0.00002   0.00192  -0.00049   0.00145  -3.14143
   D25       -3.12713  -0.00057   0.00234  -0.01607  -0.01371  -3.14083
   D26        0.00134  -0.00007   0.00000  -0.00009  -0.00005   0.00128
   D27        0.00462  -0.00006  -0.00191  -0.00142  -0.00331   0.00131
   D28       -3.13685   0.00009  -0.00462   0.00871   0.00410  -3.13275
   D29       -3.13345  -0.00048   0.00379  -0.02122  -0.01739   3.13234
   D30        0.00826  -0.00033   0.00108  -0.01109  -0.00998  -0.00172
   D31       -0.01299   0.00052  -0.00301   0.02050   0.01749   0.00450
   D32        3.12849   0.00037  -0.00030   0.01037   0.01008   3.13856
   D33       -3.14126   0.00001  -0.00067   0.00428   0.00363  -3.13762
   D34        0.00022  -0.00014   0.00204  -0.00585  -0.00378  -0.00356
         Item               Value     Threshold  Converged?
 Maximum Force            0.014252     0.000450     NO 
 RMS     Force            0.002783     0.000300     NO 
 Maximum Displacement     0.123200     0.001800     NO 
 RMS     Displacement     0.037891     0.001200     NO 
 Predicted change in Energy=-1.057949D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar 17 13:13:07 2016, MaxMem=  1048576000 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          6           0       -1.553709    0.802772   -0.512337
      2          1           0       -0.913231   -0.079264   -0.365394
      3          1           0       -2.269239    0.879850    0.334064
      4          1           0       -2.133232    0.642764   -1.433253
      5          7           0       -0.690763    1.971899   -0.655681
      6          1           0        0.079905    1.965270    0.010237
      7          6           0       -1.217600    3.250793   -0.855563
      8          6           0       -2.551220    3.471157   -1.290090
      9          6           0       -0.385280    4.380686   -0.666258
     10          6           0       -3.010925    4.769342   -1.537887
     11          1           0       -3.219498    2.624227   -1.448854
     12          6           0       -0.859933    5.673177   -0.911102
     13          1           0        0.642623    4.230293   -0.322105
     14          6           0       -2.176120    5.883818   -1.352081
     15          1           0       -4.041708    4.909693   -1.872164
     16          1           0       -0.189352    6.521479   -0.754368
     17          1           0       -2.545551    6.893229   -1.539897
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  H    1.099906   0.000000
     3  H    1.110999   1.802193   0.000000
     4  H    1.099788   1.774837   1.788328   0.000000
     5  N    1.460165   2.083514   2.159572   2.109961   0.000000
     6  H    2.072000   2.303810   2.607964   2.954769   1.018538
     7  C    2.494711   3.379673   2.853511   2.823814   1.397526
     8  C    2.952999   4.017905   3.071198   2.862694   2.472154
     9  C    3.767013   4.501156   4.099487   4.197103   2.428103
    10  C    4.348438   5.411474   4.379777   4.220183   3.739936
    11  H    2.640003   3.715053   2.669202   2.259737   2.729314
    12  C    4.935705   5.778514   5.149035   5.215265   3.713935
    13  H    4.075287   4.582013   4.487200   4.670159   2.643773
    14  C    5.187447   6.174690   5.281236   5.241859   4.241977
    15  H    4.990598   6.078438   4.924299   4.694849   4.619447
    16  H    5.884188   6.651700   6.110531   6.228872   4.578190
    17  H    6.255661   7.256692   6.304665   6.264957   5.333062
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.021311   0.000000
     8  C    3.298691   1.419829   0.000000
     9  C    2.551132   1.416068   2.430577   0.000000
    10  C    4.451151   2.446951   1.399292   2.793708   0.000000
    11  H    3.667319   2.179948   1.090455   3.424967   2.157070
    12  C    3.934556   2.449276   2.802316   1.398491   2.415894
    13  H    2.357420   2.168969   3.422560   1.094369   3.888073
    14  C    4.722349   2.845718   2.442433   2.436569   1.404806
    15  H    5.403772   3.429433   2.151685   3.886325   1.092681
    16  H    4.627760   3.430003   3.894854   2.151545   3.412501
    17  H    5.794887   3.936890   3.431182   3.426790   2.174275
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.892663   0.000000
    13  H    4.331858   2.164834   0.000000
    14  C    3.423878   1.403988   3.426413   0.000000
    15  H    2.465477   3.410314   4.980685   2.167908   0.000000
    16  H    4.985246   1.092640   2.475594   2.170512   4.322959
    17  H    4.322831   2.173757   4.328822   1.091175   2.506651
                   16         17
    16  H    0.000000
    17  H    2.511360   0.000000
 Stoichiometry    C7H9N
 Framework group  C1[X(C7H9N)]
 Deg. of freedom    45
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 7.33D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.856020    0.364287    0.105835
      2          1           0       -3.826178   -0.133156   -0.039552
      3          1           0       -2.815042    0.792962    1.129982
      4          1           0       -2.797748    1.195056   -0.612469
      5          7           0       -1.801573   -0.609588   -0.162103
      6          1           0       -2.009520   -1.522171    0.239606
      7          6           0       -0.449410   -0.271986   -0.058377
      8          6           0        0.006516    1.072625   -0.050213
      9          6           0        0.520271   -1.302620   -0.005807
     10          6           0        1.376057    1.356782   -0.009861
     11          1           0       -0.711972    1.891825   -0.092407
     12          6           0        1.885740   -1.004184    0.041187
     13          1           0        0.186527   -2.344847   -0.001259
     14          6           0        2.330838    0.327376    0.037003
     15          1           0        1.698845    2.400688   -0.005255
     16          1           0        2.605579   -1.825230    0.080916
     17          1           0        3.396563    0.558309    0.076556
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.9213079      1.4933233      1.1579882
 Leave Link  202 at Thu Mar 17 13:13:08 2016, MaxMem=  1048576000 cpu:         0.0
 (Enter /mnt/data/applications/G09/g09/l301.exe)
 Standard basis: 6-31G(d) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   138 symmetry adapted cartesian basis functions of A   symmetry.
 There are   138 symmetry adapted basis functions of A   symmetry.
   138 basis functions,   260 primitive gaussians,   138 cartesian basis functions
    29 alpha electrons       29 beta electrons
       nuclear repulsion energy       341.5826148566 Hartrees.
 IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX=  0.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121
 NAtoms=   17 NActive=   17 NUniq=   17 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=       -0.0180545893 Hartrees.
 Nuclear repulsion after empirical dispersion term =      341.5645602673 Hartrees.
 Leave Link  301 at Thu Mar 17 13:13:08 2016, MaxMem=  1048576000 cpu:         0.3
 (Enter /mnt/data/applications/G09/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   138 RedAO= T EigKep=  4.90D-04  NBF=   138
 NBsUse=   138 1.00D-06 EigRej= -1.00D+00 NBFU=   138
 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=   138   138   138   138   138 MxSgAt=    17 MxSgA2=    17.
 Leave Link  302 at Thu Mar 17 13:13:08 2016, MaxMem=  1048576000 cpu:         1.7
 (Enter /mnt/data/applications/G09/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar 17 13:13:08 2016, MaxMem=  1048576000 cpu:         0.2
 (Enter /mnt/data/applications/G09/g09/l401.exe)
 Initial guess from the checkpoint file:  "methylaniline.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995    0.001791   -0.000406   -0.002719 Ang=   0.38 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 Harris functional with IExCor= 3630 and IRadAn=       1 diagonalized for initial guess.
 HarFok:  IExCor= 3630 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -326.794717680826    
 Leave Link  401 at Thu Mar 17 13:13:09 2016, MaxMem=  1048576000 cpu:         3.7
 (Enter /mnt/data/applications/G09/g09/l502.exe)
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 Keep J ints in memory in canonical form, NReq=47419012.
 IVT=       77836 IEndB=       77836 NGot=  1048576000 MDV=  1002499729
 LenX=  1002499729 LenY=  1002480244
 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=   9591 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -326.662929896764    
 DIIS: error= 1.82D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -326.662929896764     IErMin= 1 ErrMin= 1.82D-03
 ErrMax= 1.82D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.77D-04 BMatP= 8.77D-04
 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.82D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     1.784 Goal=   None    Shift=    0.000
 GapD=    1.784 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.43D-04 MaxDP=6.61D-03              OVMax= 1.30D-02

 Cycle   2  Pass 0  IDiag  1:
 E= -326.664654692540     Delta-E=       -0.001724795776 Rises=F Damp=F
 DIIS: error= 3.59D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -326.664654692540     IErMin= 2 ErrMin= 3.59D-04
 ErrMax= 3.59D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-05 BMatP= 8.77D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.59D-03
 Coeff-Com:  0.415D-01 0.958D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.414D-01 0.959D+00
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=1.09D-04 MaxDP=2.30D-03 DE=-1.72D-03 OVMax= 4.78D-03

 Cycle   3  Pass 0  IDiag  1:
 E= -326.664611457653     Delta-E=        0.000043234887 Rises=F Damp=F
 DIIS: error= 8.70D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -326.664654692540     IErMin= 2 ErrMin= 3.59D-04
 ErrMax= 8.70D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-05 BMatP= 2.37D-05
 IDIUse=3 WtCom= 2.53D-01 WtEn= 7.47D-01
 Coeff-Com:  0.527D-02 0.619D+00 0.376D+00
 Coeff-En:   0.000D+00 0.698D+00 0.302D+00
 Coeff:      0.133D-02 0.678D+00 0.321D+00
 Gap=     0.146 Goal=   None    Shift=    0.000
 RMSDP=6.45D-05 MaxDP=1.69D-03 DE= 4.32D-05 OVMax= 3.77D-03

 Cycle   4  Pass 0  IDiag  1:
 E= -326.664678200138     Delta-E=       -0.000066742485 Rises=F Damp=F
 DIIS: error= 1.06D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -326.664678200138     IErMin= 4 ErrMin= 1.06D-04
 ErrMax= 1.06D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-06 BMatP= 2.37D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03
 Coeff-Com:  0.286D-03 0.333D+00 0.179D+00 0.488D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.286D-03 0.333D+00 0.179D+00 0.488D+00
 Gap=     0.146 Goal=   None    Shift=    0.000
 RMSDP=1.69D-05 MaxDP=3.26D-04 DE=-6.67D-05 OVMax= 7.24D-04

 Cycle   5  Pass 0  IDiag  1:
 E= -326.664680548652     Delta-E=       -0.000002348514 Rises=F Damp=F
 DIIS: error= 4.65D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -326.664680548652     IErMin= 5 ErrMin= 4.65D-05
 ErrMax= 4.65D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-07 BMatP= 2.63D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.221D-03 0.136D+00 0.677D-01 0.309D+00 0.488D+00
 Coeff:     -0.221D-03 0.136D+00 0.677D-01 0.309D+00 0.488D+00
 Gap=     0.146 Goal=   None    Shift=    0.000
 RMSDP=5.42D-06 MaxDP=1.20D-04 DE=-2.35D-06 OVMax= 3.46D-04

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   6  Pass 1  IDiag  1:
 E= -326.664612304460     Delta-E=        0.000068244192 Rises=F Damp=F
 DIIS: error= 1.76D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -326.664612304460     IErMin= 1 ErrMin= 1.76D-05
 ErrMax= 1.76D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 1.07D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.146 Goal=   None    Shift=    0.000
 RMSDP=5.42D-06 MaxDP=1.20D-04 DE= 6.82D-05 OVMax= 2.51D-04

 Cycle   7  Pass 1  IDiag  1:
 E= -326.664612295438     Delta-E=        0.000000009022 Rises=F Damp=F
 DIIS: error= 2.13D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -326.664612304460     IErMin= 1 ErrMin= 1.76D-05
 ErrMax= 2.13D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 1.07D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.517D+00 0.483D+00
 Coeff:      0.517D+00 0.483D+00
 Gap=     0.146 Goal=   None    Shift=    0.000
 RMSDP=4.46D-06 MaxDP=9.16D-05 DE= 9.02D-09 OVMax= 3.33D-04

 Cycle   8  Pass 1  IDiag  1:
 E= -326.664612368817     Delta-E=       -0.000000073379 Rises=F Damp=F
 DIIS: error= 1.60D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -326.664612368817     IErMin= 3 ErrMin= 1.60D-05
 ErrMax= 1.60D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-08 BMatP= 1.07D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.535D-01 0.383D+00 0.564D+00
 Coeff:      0.535D-01 0.383D+00 0.564D+00
 Gap=     0.146 Goal=   None    Shift=    0.000
 RMSDP=2.27D-06 MaxDP=4.55D-05 DE=-7.34D-08 OVMax= 1.64D-04

 Cycle   9  Pass 1  IDiag  1:
 E= -326.664612418766     Delta-E=       -0.000000049949 Rises=F Damp=F
 DIIS: error= 7.91D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -326.664612418766     IErMin= 4 ErrMin= 7.91D-06
 ErrMax= 7.91D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-09 BMatP= 4.96D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.260D-02 0.229D+00 0.393D+00 0.381D+00
 Coeff:     -0.260D-02 0.229D+00 0.393D+00 0.381D+00
 Gap=     0.146 Goal=   None    Shift=    0.000
 RMSDP=6.88D-07 MaxDP=2.09D-05 DE=-4.99D-08 OVMax= 4.87D-05

 Cycle  10  Pass 1  IDiag  1:
 E= -326.664612426466     Delta-E=       -0.000000007701 Rises=F Damp=F
 DIIS: error= 1.52D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -326.664612426466     IErMin= 5 ErrMin= 1.52D-06
 ErrMax= 1.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-10 BMatP= 6.97D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.332D-02 0.111D+00 0.194D+00 0.225D+00 0.473D+00
 Coeff:     -0.332D-02 0.111D+00 0.194D+00 0.225D+00 0.473D+00
 Gap=     0.146 Goal=   None    Shift=    0.000
 RMSDP=1.48D-07 MaxDP=3.40D-06 DE=-7.70D-09 OVMax= 8.41D-06

 Cycle  11  Pass 1  IDiag  1:
 E= -326.664612426678     Delta-E=       -0.000000000211 Rises=F Damp=F
 DIIS: error= 3.39D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -326.664612426678     IErMin= 6 ErrMin= 3.39D-07
 ErrMax= 3.39D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-11 BMatP= 1.95D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.207D-02 0.505D-01 0.888D-01 0.110D+00 0.281D+00 0.472D+00
 Coeff:     -0.207D-02 0.505D-01 0.888D-01 0.110D+00 0.281D+00 0.472D+00
 Gap=     0.146 Goal=   None    Shift=    0.000
 RMSDP=3.78D-08 MaxDP=8.04D-07 DE=-2.11D-10 OVMax= 2.02D-06

 Cycle  12  Pass 1  IDiag  1:
 E= -326.664612426685     Delta-E=       -0.000000000007 Rises=F Damp=F
 DIIS: error= 1.59D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -326.664612426685     IErMin= 7 ErrMin= 1.59D-07
 ErrMax= 1.59D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-12 BMatP= 1.70D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.803D-03 0.169D-01 0.295D-01 0.393D-01 0.112D+00 0.301D+00
 Coeff-Com:  0.503D+00
 Coeff:     -0.803D-03 0.169D-01 0.295D-01 0.393D-01 0.112D+00 0.301D+00
 Coeff:      0.503D+00
 Gap=     0.146 Goal=   None    Shift=    0.000
 RMSDP=1.53D-08 MaxDP=3.98D-07 DE=-6.93D-12 OVMax= 8.80D-07

 Cycle  13  Pass 1  IDiag  1:
 E= -326.664612426692     Delta-E=       -0.000000000007 Rises=F Damp=F
 DIIS: error= 5.25D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -326.664612426692     IErMin= 8 ErrMin= 5.25D-08
 ErrMax= 5.25D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-13 BMatP= 2.25D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.309D-03 0.574D-02 0.986D-02 0.137D-01 0.411D-01 0.143D+00
 Coeff-Com:  0.338D+00 0.449D+00
 Coeff:     -0.309D-03 0.574D-02 0.986D-02 0.137D-01 0.411D-01 0.143D+00
 Coeff:      0.338D+00 0.449D+00
 Gap=     0.146 Goal=   None    Shift=    0.000
 RMSDP=6.07D-09 MaxDP=1.14D-07 DE=-7.28D-12 OVMax= 3.95D-07

 SCF Done:  E(RB97D) =  -326.664612427     A.U. after   13 cycles
            NFock= 13  Conv=0.61D-08     -V/T= 2.0091
 KE= 3.237217972909D+02 PE=-1.440736952460D+03 EE= 4.487859824752D+02
 Leave Link  502 at Thu Mar 17 13:13:15 2016, MaxMem=  1048576000 cpu:        51.8
 (Enter /mnt/data/applications/G09/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient.
 Leave Link  701 at Thu Mar 17 13:13:15 2016, MaxMem=  1048576000 cpu:         1.3
 (Enter /mnt/data/applications/G09/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar 17 13:13:16 2016, MaxMem=  1048576000 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=      2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2527 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 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
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar 17 13:13:18 2016, MaxMem=  1048576000 cpu:        14.8
 (Enter /mnt/data/applications/G09/g09/l716.exe)
 Dipole        =-6.52335764D-01-1.44689663D-01 2.87792213D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000150345    0.000989853    0.000567211
      2        1          -0.000408791    0.000300228    0.000688437
      3        1           0.000321893    0.000066429   -0.000719499
      4        1          -0.000143300    0.000877119   -0.001021892
      5        7           0.001581884   -0.002140047    0.002997079
      6        1          -0.000443030    0.000545254   -0.002589413
      7        6          -0.004565036    0.001798462   -0.001304682
      8        6           0.003431947   -0.004008880    0.000093063
      9        6           0.000964439    0.000139417    0.001077714
     10        6          -0.000041342    0.003035719   -0.000097620
     11        1           0.000021599   -0.000112954    0.000693499
     12        6           0.001485099   -0.000390761    0.000542175
     13        1          -0.000134290   -0.000020811   -0.000490805
     14        6          -0.001762653   -0.001198002   -0.000192251
     15        1           0.000056388   -0.000012893   -0.000120063
     16        1          -0.000220107    0.000129830    0.000021375
     17        1           0.000005647    0.000002037   -0.000144330
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004565036 RMS     0.001406147
 Leave Link  716 at Thu Mar 17 13:13:18 2016, MaxMem=  1048576000 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     0.004502462 RMS     0.000959166
 Search for a local minimum.
 Step number   6 out of a maximum of   88
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .95917D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    5    6
 DE= -1.37D-03 DEPred=-1.06D-03 R= 1.30D+00
 TightC=F SS=  1.41D+00  RLast= 1.69D-01 DXNew= 2.4000D+00 5.0584D-01
 Trust test= 1.30D+00 RLast= 1.69D-01 DXMaxT set to 1.43D+00
 ITU=  1  0  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00325   0.00827   0.01605   0.01915   0.02138
     Eigenvalues ---    0.02152   0.02154   0.02155   0.02156   0.02156
     Eigenvalues ---    0.02161   0.02239   0.07035   0.07704   0.13592
     Eigenvalues ---    0.15767   0.15984   0.16000   0.16000   0.16020
     Eigenvalues ---    0.16077   0.16362   0.16728   0.21721   0.22088
     Eigenvalues ---    0.22185   0.23466   0.28837   0.33709   0.33718
     Eigenvalues ---    0.33720   0.33762   0.34185   0.36082   0.36869
     Eigenvalues ---    0.37172   0.37283   0.41213   0.42174   0.42301
     Eigenvalues ---    0.45381   0.46352   0.46689   0.47368   0.49687
 RFO step:  Lambda=-1.74802944D-04 EMin= 3.24838222D-03
 Quartic linear search produced a step of  0.41176.
 Iteration  1 RMS(Cart)=  0.02359053 RMS(Int)=  0.00037058
 Iteration  2 RMS(Cart)=  0.00040242 RMS(Int)=  0.00004832
 Iteration  3 RMS(Cart)=  0.00000014 RMS(Int)=  0.00004832
 ITry= 1 IFail=0 DXMaxC= 8.17D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.07852  -0.00039  -0.00303   0.00106  -0.00197   2.07655
    R2        2.09948  -0.00075  -0.00408   0.00051  -0.00358   2.09591
    R3        2.07830   0.00080  -0.00140   0.00321   0.00181   2.08010
    R4        2.75931  -0.00161  -0.00083  -0.00426  -0.00509   2.75422
    R5        1.92476  -0.00203  -0.00372  -0.00266  -0.00638   1.91838
    R6        2.64094  -0.00031   0.00651  -0.00604   0.00047   2.64142
    R7        2.68309  -0.00338  -0.00656  -0.00304  -0.00958   2.67351
    R8        2.67598   0.00035  -0.00027   0.00078   0.00054   2.67652
    R9        2.64428   0.00196   0.00204   0.00343   0.00547   2.64975
   R10        2.06066  -0.00003   0.00190  -0.00243  -0.00053   2.06013
   R11        2.64277  -0.00035  -0.00042  -0.00048  -0.00090   2.64186
   R12        2.06806  -0.00028   0.00011  -0.00113  -0.00102   2.06704
   R13        2.65470  -0.00111  -0.00057  -0.00276  -0.00335   2.65134
   R14        2.06487  -0.00002   0.00048  -0.00046   0.00002   2.06489
   R15        2.65315   0.00135   0.00106   0.00261   0.00365   2.65680
   R16        2.06479  -0.00003   0.00083  -0.00085  -0.00002   2.06477
   R17        2.06202   0.00002   0.00083  -0.00056   0.00027   2.06230
    A1        1.90592  -0.00025  -0.00064  -0.00041  -0.00107   1.90485
    A2        1.87762   0.00077   0.00381   0.00383   0.00766   1.88528
    A3        1.88711   0.00064   0.00122   0.00574   0.00697   1.89408
    A4        1.88457   0.00042   0.00070  -0.00020   0.00046   1.88503
    A5        1.98216   0.00007   0.00319  -0.00461  -0.00144   1.98072
    A6        1.92379  -0.00161  -0.00815  -0.00390  -0.01206   1.91173
    A7        1.95819   0.00276   0.01518   0.01005   0.02524   1.98343
    A8        2.12229  -0.00450  -0.01466  -0.00432  -0.01898   2.10331
    A9        1.96568   0.00115   0.00944  -0.00109   0.00834   1.97402
   A10        2.14110  -0.00216  -0.00604  -0.00164  -0.00787   2.13323
   A11        2.08229   0.00044   0.00164  -0.00200  -0.00054   2.08175
   A12        2.05913   0.00173   0.00555   0.00282   0.00830   2.06743
   A13        2.10222  -0.00058  -0.00292  -0.00085  -0.00379   2.09843
   A14        2.09399   0.00000   0.00027   0.00111   0.00128   2.09527
   A15        2.08683   0.00058   0.00284  -0.00010   0.00264   2.08948
   A16        2.11126  -0.00081  -0.00240  -0.00199  -0.00436   2.10691
   A17        2.07654   0.00038   0.00221  -0.00013   0.00205   2.07860
   A18        2.09538   0.00044   0.00019   0.00212   0.00228   2.09766
   A19        2.11456  -0.00026  -0.00026  -0.00088  -0.00116   2.11340
   A20        2.07517   0.00013  -0.00018   0.00087   0.00068   2.07585
   A21        2.09341   0.00013   0.00042   0.00006   0.00048   2.09389
   A22        2.10811  -0.00041  -0.00150  -0.00013  -0.00164   2.10646
   A23        2.07615   0.00045   0.00144   0.00158   0.00300   2.07915
   A24        2.09893  -0.00004   0.00009  -0.00145  -0.00136   2.09757
   A25        2.07100   0.00034   0.00153   0.00120   0.00269   2.07369
   A26        2.10590  -0.00020  -0.00070  -0.00088  -0.00157   2.10433
   A27        2.10626  -0.00013  -0.00084  -0.00027  -0.00110   2.10516
    D1       -0.73858   0.00031   0.02079   0.03731   0.05809  -0.68048
    D2       -3.14067   0.00032   0.00246   0.03107   0.03350  -3.10717
    D3        1.37947   0.00049   0.02288   0.03788   0.06076   1.44023
    D4       -1.02263   0.00050   0.00456   0.03163   0.03617  -0.98646
    D5       -2.78654  -0.00009   0.02004   0.03154   0.05161  -2.73493
    D6        1.09454  -0.00008   0.00172   0.02529   0.02702   1.12157
    D7       -0.30581   0.00018   0.01910  -0.01458   0.00443  -0.30138
    D8        2.87577   0.00005  -0.00236   0.00988   0.00757   2.88334
    D9       -2.70508  -0.00041  -0.00142  -0.02504  -0.02651  -2.73159
   D10        0.47650  -0.00053  -0.02288  -0.00058  -0.02337   0.45313
   D11       -3.08708  -0.00013  -0.01223   0.01058  -0.00158  -3.08865
   D12        0.03659   0.00020  -0.00433   0.02049   0.01619   0.05278
   D13        0.01503  -0.00003   0.00877  -0.01368  -0.00488   0.01015
   D14        3.13869   0.00030   0.01667  -0.00377   0.01289  -3.13160
   D15        3.09415   0.00009   0.01685  -0.01540   0.00158   3.09574
   D16       -0.04855   0.00023   0.01746  -0.00809   0.00949  -0.03906
   D17       -0.00933   0.00006  -0.00300   0.00801   0.00497  -0.00436
   D18        3.13116   0.00020  -0.00239   0.01532   0.01287  -3.13916
   D19       -0.01127   0.00000  -0.00671   0.00805   0.00135  -0.00992
   D20        3.14077   0.00001  -0.00097   0.00216   0.00119  -3.14122
   D21       -3.13501  -0.00033  -0.01453  -0.00184  -0.01635   3.13183
   D22        0.01704  -0.00031  -0.00879  -0.00772  -0.01650   0.00053
   D23       -0.00036  -0.00005  -0.00503   0.00350  -0.00150  -0.00186
   D24       -3.14143  -0.00002   0.00060  -0.00213  -0.00151   3.14024
   D25       -3.14083  -0.00019  -0.00564  -0.00389  -0.00949   3.13286
   D26        0.00128  -0.00015  -0.00002  -0.00951  -0.00951  -0.00822
   D27        0.00131   0.00003  -0.00136   0.00364   0.00226   0.00357
   D28       -3.13275  -0.00006   0.00169  -0.00481  -0.00312  -3.13588
   D29        3.13234   0.00001  -0.00716   0.00959   0.00242   3.13477
   D30       -0.00172  -0.00007  -0.00411   0.00114  -0.00296  -0.00468
   D31        0.00450   0.00000   0.00720  -0.00939  -0.00219   0.00232
   D32        3.13856   0.00008   0.00415  -0.00094   0.00320  -3.14142
   D33       -3.13762  -0.00004   0.00150  -0.00369  -0.00217  -3.13979
   D34       -0.00356   0.00004  -0.00156   0.00476   0.00322  -0.00034
         Item               Value     Threshold  Converged?
 Maximum Force            0.004502     0.000450     NO 
 RMS     Force            0.000959     0.000300     NO 
 Maximum Displacement     0.081712     0.001800     NO 
 RMS     Displacement     0.023631     0.001200     NO 
 Predicted change in Energy=-2.281517D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar 17 13:13:18 2016, MaxMem=  1048576000 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          6           0       -1.563849    0.819251   -0.517706
      2          1           0       -0.947905   -0.072029   -0.334039
      3          1           0       -2.306129    0.923091    0.299825
      4          1           0       -2.113568    0.665208   -1.458831
      5          7           0       -0.682017    1.971943   -0.651486
      6          1           0        0.102494    1.961284   -0.007293
      7          6           0       -1.210593    3.250461   -0.850937
      8          6           0       -2.541290    3.457473   -1.284461
      9          6           0       -0.378027    4.380983   -0.664368
     10          6           0       -3.009192    4.755870   -1.532178
     11          1           0       -3.207498    2.606471   -1.427445
     12          6           0       -0.859601    5.670550   -0.908390
     13          1           0        0.653381    4.232853   -0.331622
     14          6           0       -2.180199    5.872452   -1.346406
     15          1           0       -4.040797    4.891400   -1.865948
     16          1           0       -0.195228    6.524277   -0.754767
     17          1           0       -2.554814    6.879646   -1.536681
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  H    1.098863   0.000000
     3  H    1.109107   1.799116   0.000000
     4  H    1.100744   1.779732   1.787863   0.000000
     5  N    1.457472   2.085496   2.154721   2.099691   0.000000
     6  H    2.083617   2.311810   2.640763   2.949188   1.015163
     7  C    2.479237   3.372704   2.817997   2.805073   1.397777
     8  C    2.916080   3.987426   2.998059   2.830211   2.462591
     9  C    3.756810   4.501466   4.074833   4.177351   2.428178
    10  C    4.314527   5.384520   4.305895   4.188202   3.733846
    11  H    2.592945   3.670921   2.574821   2.228491   2.717129
    12  C    4.917693   5.771906   5.107896   5.189304   3.711769
    13  H    4.074729   4.593052   4.484635   4.653461   2.645243
    14  C    5.157662   6.154697   5.217482   5.208884   4.235733
    15  H    4.953325   6.045524   4.842224   4.662688   4.612976
    16  H    5.871682   6.652427   6.077940   6.205193   4.579451
    17  H    6.224846   7.235626   6.238201   6.230569   5.326958
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.024329   0.000000
     8  C    3.295350   1.414762   0.000000
     9  C    2.552957   1.416352   2.432507   0.000000
    10  C    4.451693   2.442397   1.402188   2.795830   0.000000
    11  H    3.659118   2.175940   1.090175   3.425943   2.161067
    12  C    3.936528   2.446084   2.804856   1.398014   2.417952
    13  H    2.359807   2.170065   3.422723   1.093830   3.889643
    14  C    4.722409   2.839096   2.442611   2.436695   1.403031
    15  H    5.404354   3.425345   2.154715   3.888471   1.092694
    16  H    4.633385   3.429006   3.897418   2.152974   3.413213
    17  H    5.795739   3.930414   3.431481   3.426755   2.171843
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.894948   0.000000
    13  H    4.330396   2.165352   0.000000
    14  C    3.424696   1.405917   3.427426   0.000000
    15  H    2.471350   3.412331   4.982284   2.166614   0.000000
    16  H    4.987531   1.092630   2.479882   2.171410   4.323125
    17  H    4.324112   2.174951   4.330150   1.091320   2.503934
                   16         17
    16  H    0.000000
    17  H    2.511040   0.000000
 Stoichiometry    C7H9N
 Framework group  C1[X(C7H9N)]
 Deg. of freedom    45
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.49D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.835608    0.369959    0.106225
      2          1           0       -3.816429   -0.114888    0.004180
      3          1           0       -2.760311    0.830005    1.112608
      4          1           0       -2.774514    1.175438   -0.641510
      5          7           0       -1.799713   -0.620483   -0.158674
      6          1           0       -2.008128   -1.538894    0.220326
      7          6           0       -0.448247   -0.278669   -0.056283
      8          6           0       -0.008291    1.065943   -0.053188
      9          6           0        0.524292   -1.307053   -0.004814
     10          6           0        1.362045    1.360301   -0.012425
     11          1           0       -0.734883    1.878147   -0.082691
     12          6           0        1.887188   -0.999295    0.042555
     13          1           0        0.195856   -2.350402   -0.009013
     14          6           0        2.321501    0.337848    0.037862
     15          1           0        1.678308    2.406224   -0.010478
     16          1           0        2.615094   -1.813149    0.082991
     17          1           0        3.385725    0.576701    0.074711
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.9049901      1.5065028      1.1648480
 Leave Link  202 at Thu Mar 17 13:13:18 2016, MaxMem=  1048576000 cpu:         0.0
 (Enter /mnt/data/applications/G09/g09/l301.exe)
 Standard basis: 6-31G(d) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   138 symmetry adapted cartesian basis functions of A   symmetry.
 There are   138 symmetry adapted basis functions of A   symmetry.
   138 basis functions,   260 primitive gaussians,   138 cartesian basis functions
    29 alpha electrons       29 beta electrons
       nuclear repulsion energy       342.0959359917 Hartrees.
 IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX=  0.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121
 NAtoms=   17 NActive=   17 NUniq=   17 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=       -0.0182186586 Hartrees.
 Nuclear repulsion after empirical dispersion term =      342.0777173332 Hartrees.
 Leave Link  301 at Thu Mar 17 13:13:18 2016, MaxMem=  1048576000 cpu:         0.5
 (Enter /mnt/data/applications/G09/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   138 RedAO= T EigKep=  4.91D-04  NBF=   138
 NBsUse=   138 1.00D-06 EigRej= -1.00D+00 NBFU=   138
 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=   138   138   138   138   138 MxSgAt=    17 MxSgA2=    17.
 Leave Link  302 at Thu Mar 17 13:13:18 2016, MaxMem=  1048576000 cpu:         2.0
 (Enter /mnt/data/applications/G09/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar 17 13:13:18 2016, MaxMem=  1048576000 cpu:         0.3
 (Enter /mnt/data/applications/G09/g09/l401.exe)
 Initial guess from the checkpoint file:  "methylaniline.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001208   -0.000321   -0.001177 Ang=   0.20 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 Harris functional with IExCor= 3630 and IRadAn=       1 diagonalized for initial guess.
 HarFok:  IExCor= 3630 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -326.795215958804    
 Leave Link  401 at Thu Mar 17 13:13:19 2016, MaxMem=  1048576000 cpu:         3.9
 (Enter /mnt/data/applications/G09/g09/l502.exe)
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 Keep J ints in memory in canonical form, NReq=47419012.
 IVT=       77836 IEndB=       77836 NGot=  1048576000 MDV=  1002499729
 LenX=  1002499729 LenY=  1002480244
 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=   9591 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -326.664300270112    
 DIIS: error= 1.56D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -326.664300270112     IErMin= 1 ErrMin= 1.56D-03
 ErrMax= 1.56D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-04 BMatP= 2.95D-04
 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.56D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     1.783 Goal=   None    Shift=    0.000
 GapD=    1.783 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.58D-04 MaxDP=5.07D-03              OVMax= 9.75D-03

 Cycle   2  Pass 0  IDiag  1:
 E= -326.664898998245     Delta-E=       -0.000598728133 Rises=F Damp=F
 DIIS: error= 2.46D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -326.664898998245     IErMin= 2 ErrMin= 2.46D-04
 ErrMax= 2.46D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-06 BMatP= 2.95D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.46D-03
 Coeff-Com:  0.397D-01 0.960D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.396D-01 0.960D+00
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=6.77D-05 MaxDP=1.54D-03 DE=-5.99D-04 OVMax= 3.22D-03

 Cycle   3  Pass 0  IDiag  1:
 E= -326.664878214639     Delta-E=        0.000020783606 Rises=F Damp=F
 DIIS: error= 6.22D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -326.664898998245     IErMin= 2 ErrMin= 2.46D-04
 ErrMax= 6.22D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-05 BMatP= 7.54D-06
 IDIUse=3 WtCom= 2.86D-01 WtEn= 7.14D-01
 Coeff-Com:  0.567D-02 0.650D+00 0.345D+00
 Coeff-En:   0.000D+00 0.737D+00 0.263D+00
 Coeff:      0.162D-02 0.712D+00 0.286D+00
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=4.00D-05 MaxDP=9.93D-04 DE= 2.08D-05 OVMax= 2.35D-03

 Cycle   4  Pass 0  IDiag  1:
 E= -326.664906734292     Delta-E=       -0.000028519653 Rises=F Damp=F
 DIIS: error= 4.21D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -326.664906734292     IErMin= 4 ErrMin= 4.21D-05
 ErrMax= 4.21D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-07 BMatP= 7.54D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.249D-03 0.321D+00 0.129D+00 0.550D+00
 Coeff:      0.249D-03 0.321D+00 0.129D+00 0.550D+00
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=9.88D-06 MaxDP=1.62D-04 DE=-2.85D-05 OVMax= 3.88D-04

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   5  Pass 1  IDiag  1:
 E= -326.664837280767     Delta-E=        0.000069453524 Rises=F Damp=F
 DIIS: error= 1.74D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -326.664837280767     IErMin= 1 ErrMin= 1.74D-05
 ErrMax= 1.74D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 1.69D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=9.88D-06 MaxDP=1.62D-04 DE= 6.95D-05 OVMax= 4.48D-04

 Cycle   6  Pass 1  IDiag  1:
 E= -326.664837059761     Delta-E=        0.000000221006 Rises=F Damp=F
 DIIS: error= 3.68D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -326.664837280767     IErMin= 1 ErrMin= 1.74D-05
 ErrMax= 3.68D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-07 BMatP= 1.69D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.616D+00 0.384D+00
 Coeff:      0.616D+00 0.384D+00
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=5.97D-06 MaxDP=1.76D-04 DE= 2.21D-07 OVMax= 4.20D-04

 Cycle   7  Pass 1  IDiag  1:
 E= -326.664837427243     Delta-E=       -0.000000367482 Rises=F Damp=F
 DIIS: error= 1.89D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -326.664837427243     IErMin= 1 ErrMin= 1.74D-05
 ErrMax= 1.89D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-08 BMatP= 1.69D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.135D+00 0.231D+00 0.633D+00
 Coeff:      0.135D+00 0.231D+00 0.633D+00
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=2.52D-06 MaxDP=4.78D-05 DE=-3.67D-07 OVMax= 1.62D-04

 Cycle   8  Pass 1  IDiag  1:
 E= -326.664837447610     Delta-E=       -0.000000020367 Rises=F Damp=F
 DIIS: error= 1.47D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -326.664837447610     IErMin= 4 ErrMin= 1.47D-05
 ErrMax= 1.47D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-08 BMatP= 3.41D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.228D-02 0.113D+00 0.489D+00 0.396D+00
 Coeff:      0.228D-02 0.113D+00 0.489D+00 0.396D+00
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=1.10D-06 MaxDP=2.63D-05 DE=-2.04D-08 OVMax= 7.08D-05

 Cycle   9  Pass 1  IDiag  1:
 E= -326.664837468271     Delta-E=       -0.000000020661 Rises=F Damp=F
 DIIS: error= 9.37D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -326.664837468271     IErMin= 5 ErrMin= 9.37D-07
 ErrMax= 9.37D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-10 BMatP= 1.80D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.337D-02 0.580D-01 0.268D+00 0.226D+00 0.451D+00
 Coeff:     -0.337D-02 0.580D-01 0.268D+00 0.226D+00 0.451D+00
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=1.45D-07 MaxDP=3.95D-06 DE=-2.07D-08 OVMax= 7.12D-06

 Cycle  10  Pass 1  IDiag  1:
 E= -326.664837468574     Delta-E=       -0.000000000304 Rises=F Damp=F
 DIIS: error= 3.81D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -326.664837468574     IErMin= 6 ErrMin= 3.81D-07
 ErrMax= 3.81D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-11 BMatP= 3.05D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.159D-02 0.189D-01 0.910D-01 0.734D-01 0.214D+00 0.604D+00
 Coeff:     -0.159D-02 0.189D-01 0.910D-01 0.734D-01 0.214D+00 0.604D+00
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=3.72D-08 MaxDP=8.55D-07 DE=-3.04D-10 OVMax= 2.34D-06

 Cycle  11  Pass 1  IDiag  1:
 E= -326.664837468580     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 1.20D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -326.664837468580     IErMin= 7 ErrMin= 1.20D-07
 ErrMax= 1.20D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-12 BMatP= 1.15D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.810D-03 0.739D-02 0.367D-01 0.284D-01 0.101D+00 0.405D+00
 Coeff-Com:  0.422D+00
 Coeff:     -0.810D-03 0.739D-02 0.367D-01 0.284D-01 0.101D+00 0.405D+00
 Coeff:      0.422D+00
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=1.40D-08 MaxDP=4.53D-07 DE=-5.80D-12 OVMax= 7.23D-07

 Cycle  12  Pass 1  IDiag  1:
 E= -326.664837468582     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 1.51D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -326.664837468582     IErMin= 8 ErrMin= 1.51D-08
 ErrMax= 1.51D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-14 BMatP= 3.07D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.185D-03 0.138D-02 0.703D-02 0.530D-02 0.220D-01 0.115D+00
 Coeff-Com:  0.186D+00 0.664D+00
 Coeff:     -0.185D-03 0.138D-02 0.703D-02 0.530D-02 0.220D-01 0.115D+00
 Coeff:      0.186D+00 0.664D+00
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=3.20D-09 MaxDP=6.43D-08 DE=-1.71D-12 OVMax= 1.39D-07

 SCF Done:  E(RB97D) =  -326.664837469     A.U. after   12 cycles
            NFock= 12  Conv=0.32D-08     -V/T= 2.0090
 KE= 3.237406013202D+02 PE=-1.441781425459D+03 EE= 4.492982693372D+02
 Leave Link  502 at Thu Mar 17 13:13:25 2016, MaxMem=  1048576000 cpu:        49.8
 (Enter /mnt/data/applications/G09/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient.
 Leave Link  701 at Thu Mar 17 13:13:26 2016, MaxMem=  1048576000 cpu:         1.4
 (Enter /mnt/data/applications/G09/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar 17 13:13:26 2016, MaxMem=  1048576000 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=      2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2527 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 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
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar 17 13:13:28 2016, MaxMem=  1048576000 cpu:        14.9
 (Enter /mnt/data/applications/G09/g09/l716.exe)
 Dipole        =-6.48161983D-01-1.56389234D-01 2.79595058D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000921739   -0.000021666   -0.000197235
      2        1           0.000019829   -0.000125734    0.000245282
      3        1          -0.000317445    0.000154232    0.000122941
      4        1          -0.000165713   -0.000494104   -0.000265195
      5        7          -0.000860463   -0.000065421    0.000645286
      6        1           0.000483851   -0.000202609   -0.000220919
      7        6           0.000205224   -0.000433557   -0.000664901
      8        6          -0.000157273   -0.000264785    0.000016462
      9        6           0.000033222    0.001044349    0.000232178
     10        6          -0.000019530    0.000725222    0.000154839
     11        1          -0.000106060    0.000414135   -0.000003783
     12        6           0.000582409   -0.000343899    0.000265976
     13        1          -0.000035917   -0.000103136   -0.000037656
     14        6          -0.000588794   -0.000306097   -0.000260648
     15        1           0.000056700   -0.000020142   -0.000042687
     16        1          -0.000129953    0.000041996    0.000002270
     17        1           0.000078174    0.000001217    0.000007788
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001044349 RMS     0.000361320
 Leave Link  716 at Thu Mar 17 13:13:28 2016, MaxMem=  1048576000 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     0.001311010 RMS     0.000309483
 Search for a local minimum.
 Step number   7 out of a maximum of   88
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .30948D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    5    6    7
 DE= -2.25D-04 DEPred=-2.28D-04 R= 9.86D-01
 TightC=F SS=  1.41D+00  RLast= 1.32D-01 DXNew= 2.4000D+00 3.9697D-01
 Trust test= 9.86D-01 RLast= 1.32D-01 DXMaxT set to 1.43D+00
 ITU=  1  1  0  1  1  1  0
     Eigenvalues ---    0.00316   0.00698   0.01532   0.01917   0.02131
     Eigenvalues ---    0.02153   0.02155   0.02155   0.02156   0.02160
     Eigenvalues ---    0.02163   0.02226   0.07102   0.07692   0.13792
     Eigenvalues ---    0.15816   0.15986   0.16000   0.16007   0.16038
     Eigenvalues ---    0.16094   0.16408   0.16806   0.21885   0.22082
     Eigenvalues ---    0.23452   0.23651   0.30411   0.33709   0.33718
     Eigenvalues ---    0.33720   0.33762   0.34233   0.35811   0.37082
     Eigenvalues ---    0.37239   0.38860   0.41332   0.42180   0.44608
     Eigenvalues ---    0.45072   0.46427   0.47151   0.47945   0.49663
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     7    6
 RFO step:  Lambda=-1.54396724D-05.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  2.25D-04 SmlDif=  1.00D-05
 RMS Error=  0.9428040838D-03 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.01973   -0.01973
 Iteration  1 RMS(Cart)=  0.01587453 RMS(Int)=  0.00026173
 Iteration  2 RMS(Cart)=  0.00027774 RMS(Int)=  0.00001757
 Iteration  3 RMS(Cart)=  0.00000007 RMS(Int)=  0.00001757
 ITry= 1 IFail=0 DXMaxC= 6.29D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.07655   0.00015  -0.00004  -0.00013  -0.00017   2.07639
    R2        2.09591   0.00032  -0.00007   0.00029   0.00021   2.09612
    R3        2.08010   0.00038   0.00004   0.00139   0.00142   2.08153
    R4        2.75422   0.00010  -0.00010  -0.00157  -0.00167   2.75255
    R5        1.91838   0.00024  -0.00013  -0.00045  -0.00058   1.91780
    R6        2.64142   0.00077   0.00001   0.00049   0.00050   2.64192
    R7        2.67351   0.00055  -0.00019  -0.00005  -0.00024   2.67327
    R8        2.67652   0.00071   0.00001   0.00187   0.00189   2.67841
    R9        2.64975   0.00042   0.00011   0.00139   0.00150   2.65125
   R10        2.06013  -0.00026  -0.00001  -0.00029  -0.00030   2.05983
   R11        2.64186  -0.00035  -0.00002  -0.00124  -0.00126   2.64061
   R12        2.06704  -0.00003  -0.00002  -0.00011  -0.00013   2.06691
   R13        2.65134  -0.00045  -0.00007  -0.00142  -0.00149   2.64985
   R14        2.06489  -0.00004   0.00000  -0.00002  -0.00002   2.06487
   R15        2.65680   0.00026   0.00007   0.00107   0.00113   2.65793
   R16        2.06477  -0.00005   0.00000  -0.00003  -0.00003   2.06475
   R17        2.06230  -0.00003   0.00001   0.00000   0.00000   2.06230
    A1        1.90485  -0.00003  -0.00002  -0.00088  -0.00090   1.90395
    A2        1.88528  -0.00021   0.00015   0.00060   0.00075   1.88603
    A3        1.89408   0.00001   0.00014   0.00084   0.00098   1.89505
    A4        1.88503  -0.00015   0.00001  -0.00075  -0.00074   1.88429
    A5        1.98072  -0.00019  -0.00003  -0.00141  -0.00144   1.97929
    A6        1.91173   0.00057  -0.00024   0.00168   0.00144   1.91316
    A7        1.98343  -0.00050   0.00050   0.00530   0.00571   1.98914
    A8        2.10331   0.00131  -0.00037   0.00415   0.00370   2.10701
    A9        1.97402  -0.00050   0.00016   0.00432   0.00439   1.97841
   A10        2.13323   0.00099  -0.00016   0.00183   0.00164   2.13487
   A11        2.08175  -0.00052  -0.00001  -0.00093  -0.00097   2.08077
   A12        2.06743  -0.00047   0.00016  -0.00039  -0.00024   2.06718
   A13        2.09843   0.00003  -0.00007  -0.00031  -0.00038   2.09805
   A14        2.09527   0.00033   0.00003   0.00150   0.00151   2.09679
   A15        2.08948  -0.00036   0.00005  -0.00119  -0.00114   2.08834
   A16        2.10691   0.00024  -0.00009   0.00030   0.00022   2.10712
   A17        2.07860  -0.00023   0.00004  -0.00086  -0.00083   2.07777
   A18        2.09766  -0.00001   0.00005   0.00056   0.00060   2.09827
   A19        2.11340   0.00010  -0.00002   0.00027   0.00025   2.11365
   A20        2.07585  -0.00006   0.00001  -0.00039  -0.00037   2.07548
   A21        2.09389  -0.00004   0.00001   0.00011   0.00012   2.09401
   A22        2.10646   0.00003  -0.00003  -0.00016  -0.00020   2.10627
   A23        2.07915   0.00011   0.00006   0.00090   0.00096   2.08011
   A24        2.09757  -0.00014  -0.00003  -0.00073  -0.00076   2.09681
   A25        2.07369   0.00007   0.00005   0.00026   0.00030   2.07400
   A26        2.10433   0.00004  -0.00003   0.00028   0.00025   2.10458
   A27        2.10516  -0.00011  -0.00002  -0.00054  -0.00056   2.10460
    D1       -0.68048   0.00038   0.00115   0.04416   0.04531  -0.63517
    D2       -3.10717   0.00020   0.00066   0.02346   0.02411  -3.08306
    D3        1.44023   0.00023   0.00120   0.04270   0.04391   1.48414
    D4       -0.98646   0.00005   0.00071   0.02201   0.02271  -0.96375
    D5       -2.73493   0.00031   0.00102   0.04200   0.04303  -2.69190
    D6        1.12157   0.00014   0.00053   0.02131   0.02183   1.14339
    D7       -0.30138   0.00010   0.00009   0.02681   0.02690  -0.27448
    D8        2.88334  -0.00009   0.00015   0.01288   0.01303   2.89637
    D9       -2.73159  -0.00007  -0.00052   0.00585   0.00532  -2.72626
   D10        0.45313  -0.00027  -0.00046  -0.00808  -0.00855   0.44458
   D11       -3.08865  -0.00012  -0.00003  -0.00878  -0.00882  -3.09747
   D12        0.05278  -0.00009   0.00032  -0.00472  -0.00440   0.04838
   D13        0.01015   0.00007  -0.00010   0.00503   0.00494   0.01509
   D14       -3.13160   0.00010   0.00025   0.00909   0.00935  -3.12225
   D15        3.09574   0.00015   0.00003   0.00949   0.00951   3.10525
   D16       -0.03906   0.00015   0.00019   0.01027   0.01044  -0.02861
   D17       -0.00436  -0.00007   0.00010  -0.00397  -0.00387  -0.00823
   D18       -3.13916  -0.00007   0.00025  -0.00319  -0.00294   3.14109
   D19       -0.00992  -0.00001   0.00003  -0.00175  -0.00173  -0.01165
   D20       -3.14122  -0.00004   0.00002  -0.00198  -0.00196   3.14000
   D21        3.13183  -0.00004  -0.00032  -0.00580  -0.00612   3.12571
   D22        0.00053  -0.00007  -0.00033  -0.00603  -0.00635  -0.00582
   D23       -0.00186   0.00001  -0.00003  -0.00043  -0.00047  -0.00232
   D24        3.14024   0.00000  -0.00003   0.00021   0.00018   3.14043
   D25        3.13286   0.00001  -0.00019  -0.00123  -0.00142   3.13144
   D26       -0.00822   0.00000  -0.00019  -0.00058  -0.00077  -0.00899
   D27        0.00357  -0.00006   0.00004  -0.00269  -0.00265   0.00093
   D28       -3.13588  -0.00001  -0.00006  -0.00055  -0.00061  -3.13648
   D29        3.13477  -0.00002   0.00005  -0.00246  -0.00241   3.13235
   D30       -0.00468   0.00002  -0.00006  -0.00032  -0.00037  -0.00506
   D31        0.00232   0.00005  -0.00004   0.00378   0.00374   0.00605
   D32       -3.14142   0.00001   0.00006   0.00163   0.00170  -3.13972
   D33       -3.13979   0.00006  -0.00004   0.00312   0.00308  -3.13671
   D34       -0.00034   0.00002   0.00006   0.00098   0.00104   0.00070
         Item               Value     Threshold  Converged?
 Maximum Force            0.001311     0.000450     NO 
 RMS     Force            0.000309     0.000300     NO 
 Maximum Displacement     0.062912     0.001800     NO 
 RMS     Displacement     0.015886     0.001200     NO 
 Predicted change in Energy=-3.477705D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar 17 13:13:28 2016, MaxMem=  1048576000 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          6           0       -1.562058    0.816487   -0.523180
      2          1           0       -0.948013   -0.067972   -0.304116
      3          1           0       -2.331839    0.928541    0.267548
      4          1           0       -2.080277    0.644050   -1.479740
      5          7           0       -0.684217    1.972528   -0.644054
      6          1           0        0.102499    1.961627   -0.003046
      7          6           0       -1.210928    3.250534   -0.853329
      8          6           0       -2.544074    3.458874   -1.278195
      9          6           0       -0.376643    4.381419   -0.669065
     10          6           0       -3.011207    4.758462   -1.525623
     11          1           0       -3.215032    2.610192   -1.411201
     12          6           0       -0.857801    5.670748   -0.911346
     13          1           0        0.655755    4.231802   -0.340301
     14          6           0       -2.180004    5.873426   -1.346080
     15          1           0       -4.044270    4.894904   -1.854438
     16          1           0       -0.193084    6.524606   -0.760063
     17          1           0       -2.553637    6.880957   -1.536505
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  H    1.098776   0.000000
     3  H    1.109221   1.798559   0.000000
     4  H    1.101496   1.780755   1.788082   0.000000
     5  N    1.456587   2.085375   2.153042   2.100526   0.000000
     6  H    2.086297   2.305101   2.658287   2.946378   1.014856
     7  C    2.481306   3.373907   2.811488   2.818142   1.398042
     8  C    2.918324   3.991853   2.972702   2.859890   2.463824
     9  C    3.759685   4.500748   4.077058   4.186584   2.428576
    10  C    4.317881   5.389185   4.283141   4.218664   3.735435
    11  H    2.595820   3.679345   2.534991   2.271141   2.720323
    12  C    4.920417   5.771462   5.104029   5.204346   3.711927
    13  H    4.076336   4.589274   4.495190   4.653618   2.644260
    14  C    5.160587   6.156599   5.203724   5.232035   4.236417
    15  H    4.956522   6.051483   4.813241   4.697599   4.614680
    16  H    5.874762   6.651308   6.078339   6.217747   4.579966
    17  H    6.227990   7.237709   6.223751   6.255103   5.327652
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.027154   0.000000
     8  C    3.297287   1.414636   0.000000
     9  C    2.555103   1.417351   2.433081   0.000000
    10  C    4.453728   2.442709   1.402983   2.795850   0.000000
    11  H    3.661905   2.176624   1.090017   3.427019   2.160949
    12  C    3.937609   2.446528   2.805437   1.397348   2.418007
    13  H    2.360832   2.170389   3.422860   1.093763   3.889598
    14  C    4.723953   2.839273   2.442789   2.436502   1.402242
    15  H    5.406243   3.425492   2.155186   3.888478   1.092683
    16  H    4.634784   3.429906   3.897990   2.152958   3.412795
    17  H    5.797100   3.930594   3.431832   3.426288   2.171285
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.895305   0.000000
    13  H    4.331217   2.165065   0.000000
    14  C    3.424066   1.406517   3.427542   0.000000
    15  H    2.470629   3.412469   4.982224   2.165970   0.000000
    16  H    4.987865   1.092616   2.480661   2.171474   4.322641
    17  H    4.323492   2.175153   4.330026   1.091322   2.503493
                   16         17
    16  H    0.000000
    17  H    2.510390   0.000000
 Stoichiometry    C7H9N
 Framework group  C1[X(C7H9N)]
 Deg. of freedom    45
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.65D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.838005    0.370061    0.099417
      2          1           0       -3.817137   -0.124268    0.034244
      3          1           0       -2.746803    0.865400    1.087694
      4          1           0       -2.797126    1.150525   -0.676792
      5          7           0       -1.800167   -0.621354   -0.148846
      6          1           0       -2.008328   -1.539740    0.229530
      7          6           0       -0.447997   -0.277978   -0.058010
      8          6           0       -0.007949    1.066453   -0.050380
      9          6           0        0.525217   -1.307082   -0.006201
     10          6           0        1.363375    1.360173   -0.010911
     11          1           0       -0.733297    1.879827   -0.071145
     12          6           0        1.887530   -0.999765    0.041165
     13          1           0        0.195972   -2.350101   -0.011105
     14          6           0        2.322087    0.337927    0.035618
     15          1           0        1.679800    2.406031   -0.007263
     16          1           0        2.616027   -1.813068    0.081675
     17          1           0        3.386509    0.576137    0.070898
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.9062229      1.5052090      1.1637744
 Leave Link  202 at Thu Mar 17 13:13:28 2016, MaxMem=  1048576000 cpu:         0.0
 (Enter /mnt/data/applications/G09/g09/l301.exe)
 Standard basis: 6-31G(d) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   138 symmetry adapted cartesian basis functions of A   symmetry.
 There are   138 symmetry adapted basis functions of A   symmetry.
   138 basis functions,   260 primitive gaussians,   138 cartesian basis functions
    29 alpha electrons       29 beta electrons
       nuclear repulsion energy       342.0286246623 Hartrees.
 IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX=  0.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121
 NAtoms=   17 NActive=   17 NUniq=   17 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=       -0.0181890600 Hartrees.
 Nuclear repulsion after empirical dispersion term =      342.0104356023 Hartrees.
 Leave Link  301 at Thu Mar 17 13:13:28 2016, MaxMem=  1048576000 cpu:         0.5
 (Enter /mnt/data/applications/G09/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   138 RedAO= T EigKep=  4.91D-04  NBF=   138
 NBsUse=   138 1.00D-06 EigRej= -1.00D+00 NBFU=   138
 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=   138   138   138   138   138 MxSgAt=    17 MxSgA2=    17.
 Leave Link  302 at Thu Mar 17 13:13:28 2016, MaxMem=  1048576000 cpu:         2.1
 (Enter /mnt/data/applications/G09/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar 17 13:13:29 2016, MaxMem=  1048576000 cpu:         0.3
 (Enter /mnt/data/applications/G09/g09/l401.exe)
 Initial guess from the checkpoint file:  "methylaniline.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000868   -0.000146   -0.000032 Ang=   0.10 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 Harris functional with IExCor= 3630 and IRadAn=       1 diagonalized for initial guess.
 HarFok:  IExCor= 3630 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -326.795243207203    
 Leave Link  401 at Thu Mar 17 13:13:29 2016, MaxMem=  1048576000 cpu:         4.3
 (Enter /mnt/data/applications/G09/g09/l502.exe)
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 Keep J ints in memory in canonical form, NReq=47419012.
 IVT=       77836 IEndB=       77836 NGot=  1048576000 MDV=  1002499729
 LenX=  1002499729 LenY=  1002480244
 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=   9591 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -326.664549012398    
 DIIS: error= 1.15D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -326.664549012398     IErMin= 1 ErrMin= 1.15D-03
 ErrMax= 1.15D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-04 BMatP= 1.76D-04
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.15D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     1.782 Goal=   None    Shift=    0.000
 GapD=    1.782 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.89D-04 MaxDP=4.52D-03              OVMax= 8.31D-03

 Cycle   2  Pass 0  IDiag  1:
 E= -326.664935386735     Delta-E=       -0.000386374337 Rises=F Damp=F
 DIIS: error= 6.08D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -326.664935386735     IErMin= 2 ErrMin= 6.08D-05
 ErrMax= 6.08D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 1.76D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.438D-02 0.996D+00
 Coeff:      0.438D-02 0.996D+00
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=2.02D-05 MaxDP=4.20D-04 DE=-3.86D-04 OVMax= 1.04D-03

 Cycle   3  Pass 0  IDiag  1:
 E= -326.664934262061     Delta-E=        0.000001124675 Rises=F Damp=F
 DIIS: error= 1.12D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -326.664935386735     IErMin= 2 ErrMin= 6.08D-05
 ErrMax= 1.12D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-06 BMatP= 1.02D-06
 IDIUse=3 WtCom= 4.85D-01 WtEn= 5.15D-01
 Coeff-Com: -0.622D-03 0.593D+00 0.408D+00
 Coeff-En:   0.000D+00 0.663D+00 0.337D+00
 Coeff:     -0.302D-03 0.629D+00 0.371D+00
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=1.33D-05 MaxDP=3.29D-04 DE= 1.12D-06 OVMax= 7.56D-04

 Cycle   4  Pass 0  IDiag  1:
 E= -326.664936256199     Delta-E=       -0.000001994138 Rises=F Damp=F
 DIIS: error= 4.25D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -326.664936256199     IErMin= 4 ErrMin= 4.25D-05
 ErrMax= 4.25D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-07 BMatP= 1.02D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.422D-03 0.279D+00 0.244D+00 0.477D+00
 Coeff:     -0.422D-03 0.279D+00 0.244D+00 0.477D+00
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=4.50D-06 MaxDP=8.49D-05 DE=-1.99D-06 OVMax= 2.66D-04

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   5  Pass 1  IDiag  1:
 E= -326.664872060507     Delta-E=        0.000064195692 Rises=F Damp=F
 DIIS: error= 1.96D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -326.664872060507     IErMin= 1 ErrMin= 1.96D-05
 ErrMax= 1.96D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 1.10D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=4.50D-06 MaxDP=8.49D-05 DE= 6.42D-05 OVMax= 2.31D-04

 Cycle   6  Pass 1  IDiag  1:
 E= -326.664872024686     Delta-E=        0.000000035820 Rises=F Damp=F
 DIIS: error= 3.41D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -326.664872060507     IErMin= 1 ErrMin= 1.96D-05
 ErrMax= 3.41D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 1.10D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.544D+00 0.456D+00
 Coeff:      0.544D+00 0.456D+00
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=4.83D-06 MaxDP=1.09D-04 DE= 3.58D-08 OVMax= 3.08D-04

 Cycle   7  Pass 1  IDiag  1:
 E= -326.664872115672     Delta-E=       -0.000000090986 Rises=F Damp=F
 DIIS: error= 2.41D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -326.664872115672     IErMin= 1 ErrMin= 1.96D-05
 ErrMax= 2.41D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-08 BMatP= 1.10D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.546D-01 0.375D+00 0.571D+00
 Coeff:      0.546D-01 0.375D+00 0.571D+00
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=2.33D-06 MaxDP=4.99D-05 DE=-9.10D-08 OVMax= 1.58D-04

 Cycle   8  Pass 1  IDiag  1:
 E= -326.664872176012     Delta-E=       -0.000000060340 Rises=F Damp=F
 DIIS: error= 5.22D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -326.664872176012     IErMin= 4 ErrMin= 5.22D-06
 ErrMax= 5.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.02D-09 BMatP= 5.60D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.406D-02 0.220D+00 0.386D+00 0.398D+00
 Coeff:     -0.406D-02 0.220D+00 0.386D+00 0.398D+00
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=5.57D-07 MaxDP=1.92D-05 DE=-6.03D-08 OVMax= 3.02D-05

 Cycle   9  Pass 1  IDiag  1:
 E= -326.664872182270     Delta-E=       -0.000000006258 Rises=F Damp=F
 DIIS: error= 6.19D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -326.664872182270     IErMin= 5 ErrMin= 6.19D-07
 ErrMax= 6.19D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-11 BMatP= 6.02D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.283D-02 0.949D-01 0.166D+00 0.191D+00 0.551D+00
 Coeff:     -0.283D-02 0.949D-01 0.166D+00 0.191D+00 0.551D+00
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=8.69D-08 MaxDP=1.22D-06 DE=-6.26D-09 OVMax= 3.42D-06

 Cycle  10  Pass 1  IDiag  1:
 E= -326.664872182309     Delta-E=       -0.000000000039 Rises=F Damp=F
 DIIS: error= 2.39D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -326.664872182309     IErMin= 6 ErrMin= 2.39D-07
 ErrMax= 2.39D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-11 BMatP= 5.34D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.144D-02 0.356D-01 0.610D-01 0.769D-01 0.358D+00 0.470D+00
 Coeff:     -0.144D-02 0.356D-01 0.610D-01 0.769D-01 0.358D+00 0.470D+00
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=3.48D-08 MaxDP=9.93D-07 DE=-3.92D-11 OVMax= 1.82D-06

 Cycle  11  Pass 1  IDiag  1:
 E= -326.664872182328     Delta-E=       -0.000000000019 Rises=F Damp=F
 DIIS: error= 1.09D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -326.664872182328     IErMin= 7 ErrMin= 1.09D-07
 ErrMax= 1.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-12 BMatP= 1.39D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.628D-03 0.134D-01 0.226D-01 0.306D-01 0.176D+00 0.294D+00
 Coeff-Com:  0.464D+00
 Coeff:     -0.628D-03 0.134D-01 0.226D-01 0.306D-01 0.176D+00 0.294D+00
 Coeff:      0.464D+00
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=1.13D-08 MaxDP=3.51D-07 DE=-1.92D-11 OVMax= 6.75D-07

 Cycle  12  Pass 1  IDiag  1:
 E= -326.664872182335     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 3.23D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -326.664872182335     IErMin= 8 ErrMin= 3.23D-08
 ErrMax= 3.23D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-13 BMatP= 1.25D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.229D-03 0.419D-02 0.707D-02 0.100D-01 0.640D-01 0.122D+00
 Coeff-Com:  0.305D+00 0.487D+00
 Coeff:     -0.229D-03 0.419D-02 0.707D-02 0.100D-01 0.640D-01 0.122D+00
 Coeff:      0.305D+00 0.487D+00
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=4.59D-09 MaxDP=8.87D-08 DE=-6.25D-12 OVMax= 2.85D-07

 SCF Done:  E(RB97D) =  -326.664872182     A.U. after   12 cycles
            NFock= 12  Conv=0.46D-08     -V/T= 2.0090
 KE= 3.237352295073D+02 PE=-1.441645031371D+03 EE= 4.492344940792D+02
 Leave Link  502 at Thu Mar 17 13:13:36 2016, MaxMem=  1048576000 cpu:        50.1
 (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.
 Leave Link  701 at Thu Mar 17 13:13:36 2016, MaxMem=  1048576000 cpu:         1.3
 (Enter /mnt/data/applications/G09/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar 17 13:13:36 2016, MaxMem=  1048576000 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=      2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2527 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 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
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar 17 13:13:38 2016, MaxMem=  1048576000 cpu:        15.1
 (Enter /mnt/data/applications/G09/g09/l716.exe)
 Dipole        =-6.53818713D-01-1.60787172D-01 2.76876910D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000429199    0.000126985   -0.000242669
      2        1           0.000079221   -0.000094906    0.000128567
      3        1          -0.000199459    0.000103031    0.000153425
      4        1          -0.000219804   -0.000279920   -0.000054470
      5        7          -0.000797303    0.000664604   -0.000181700
      6        1           0.000295336   -0.000114256   -0.000138646
      7        6           0.000515575   -0.000625524    0.000769656
      8        6          -0.000178875    0.000004408   -0.000160967
      9        6          -0.000024282    0.000313570   -0.000079255
     10        6          -0.000028419    0.000042191    0.000030906
     11        1           0.000063161    0.000016353   -0.000188919
     12        6           0.000219506   -0.000082654   -0.000066593
     13        1          -0.000004698   -0.000063954    0.000033802
     14        6          -0.000175954    0.000022745   -0.000011947
     15        1           0.000035174   -0.000030825   -0.000011238
     16        1          -0.000062351   -0.000002438   -0.000004555
     17        1           0.000053972    0.000000590    0.000024603
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000797303 RMS     0.000253859
 Leave Link  716 at Thu Mar 17 13:13:38 2016, MaxMem=  1048576000 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     0.000575748 RMS     0.000135371
 Search for a local minimum.
 Step number   8 out of a maximum of   88
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .13537D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    5    6    7    8
 DE= -3.47D-05 DEPred=-3.48D-05 R= 9.98D-01
 TightC=F SS=  1.41D+00  RLast= 9.52D-02 DXNew= 2.4000D+00 2.8559D-01
 Trust test= 9.98D-01 RLast= 9.52D-02 DXMaxT set to 1.43D+00
 ITU=  1  1  1  0  1  1  1  0
     Eigenvalues ---    0.00335   0.00559   0.01448   0.02036   0.02139
     Eigenvalues ---    0.02153   0.02155   0.02156   0.02158   0.02162
     Eigenvalues ---    0.02192   0.02466   0.07123   0.07651   0.13989
     Eigenvalues ---    0.15859   0.15985   0.16000   0.16015   0.16057
     Eigenvalues ---    0.16179   0.16372   0.16811   0.21910   0.22081
     Eigenvalues ---    0.23462   0.23835   0.30058   0.33709   0.33719
     Eigenvalues ---    0.33723   0.33767   0.34191   0.36488   0.37055
     Eigenvalues ---    0.37236   0.38555   0.41605   0.42183   0.44556
     Eigenvalues ---    0.45305   0.46380   0.46981   0.47366   0.49789
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     8    7    6
 RFO step:  Lambda=-5.33095979D-06.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  2.25D-04 SmlDif=  1.00D-05
 RMS Error=  0.7840767898D-03 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.99480    0.09405   -0.08884
 Iteration  1 RMS(Cart)=  0.01921842 RMS(Int)=  0.00018057
 Iteration  2 RMS(Cart)=  0.00028674 RMS(Int)=  0.00000394
 Iteration  3 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000394
 ITry= 1 IFail=0 DXMaxC= 8.41D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.07639   0.00015  -0.00017   0.00083   0.00066   2.07704
    R2        2.09612   0.00026  -0.00032   0.00131   0.00099   2.09711
    R3        2.08153   0.00020   0.00015   0.00160   0.00175   2.08327
    R4        2.75255   0.00006  -0.00044   0.00056   0.00012   2.75267
    R5        1.91780   0.00014  -0.00056   0.00087   0.00030   1.91810
    R6        2.64192  -0.00058   0.00004   0.00021   0.00025   2.64216
    R7        2.67327   0.00022  -0.00085   0.00048  -0.00037   2.67291
    R8        2.67841   0.00014   0.00004   0.00101   0.00105   2.67946
    R9        2.65125   0.00001   0.00048   0.00070   0.00118   2.65243
   R10        2.05983  -0.00003  -0.00005  -0.00028  -0.00032   2.05951
   R11        2.64061  -0.00007  -0.00007  -0.00046  -0.00053   2.64007
   R12        2.06691   0.00001  -0.00009  -0.00008  -0.00017   2.06675
   R13        2.64985   0.00000  -0.00029  -0.00068  -0.00097   2.64889
   R14        2.06487  -0.00003   0.00000  -0.00020  -0.00019   2.06468
   R15        2.65793   0.00010   0.00032   0.00068   0.00100   2.65893
   R16        2.06475  -0.00004   0.00000  -0.00025  -0.00025   2.06449
   R17        2.06230  -0.00002   0.00002  -0.00014  -0.00011   2.06219
    A1        1.90395   0.00001  -0.00009  -0.00100  -0.00109   1.90285
    A2        1.88603  -0.00011   0.00068   0.00044   0.00112   1.88715
    A3        1.89505  -0.00006   0.00061   0.00043   0.00105   1.89610
    A4        1.88429  -0.00015   0.00004  -0.00119  -0.00115   1.88314
    A5        1.97929  -0.00019  -0.00012  -0.00255  -0.00267   1.97662
    A6        1.91316   0.00049  -0.00108   0.00397   0.00289   1.91605
    A7        1.98914  -0.00022   0.00221  -0.00044   0.00176   1.99090
    A8        2.10701   0.00036  -0.00171   0.00103  -0.00069   2.10632
    A9        1.97841  -0.00007   0.00072   0.00070   0.00140   1.97982
   A10        2.13487  -0.00005  -0.00071  -0.00147  -0.00217   2.13270
   A11        2.08077   0.00013  -0.00004   0.00188   0.00183   2.08261
   A12        2.06718  -0.00009   0.00074  -0.00041   0.00034   2.06752
   A13        2.09805   0.00001  -0.00033   0.00018  -0.00016   2.09790
   A14        2.09679   0.00001   0.00011  -0.00011  -0.00002   2.09677
   A15        2.08834  -0.00002   0.00024  -0.00006   0.00017   2.08851
   A16        2.10712   0.00004  -0.00039   0.00024  -0.00014   2.10698
   A17        2.07777  -0.00008   0.00019  -0.00104  -0.00086   2.07691
   A18        2.09827   0.00005   0.00020   0.00080   0.00100   2.09927
   A19        2.11365   0.00001  -0.00010  -0.00027  -0.00037   2.11328
   A20        2.07548  -0.00003   0.00006   0.00009   0.00015   2.07562
   A21        2.09401   0.00002   0.00004   0.00021   0.00025   2.09426
   A22        2.10627   0.00002  -0.00014  -0.00025  -0.00040   2.10587
   A23        2.08011   0.00004   0.00026   0.00105   0.00131   2.08142
   A24        2.09681  -0.00006  -0.00012  -0.00080  -0.00091   2.09589
   A25        2.07400   0.00001   0.00024   0.00053   0.00077   2.07476
   A26        2.10458   0.00005  -0.00014   0.00030   0.00016   2.10474
   A27        2.10460  -0.00006  -0.00009  -0.00082  -0.00092   2.10368
    D1       -0.63517   0.00018   0.00493   0.02138   0.02631  -0.60885
    D2       -3.08306   0.00012   0.00285   0.01929   0.02214  -3.06092
    D3        1.48414   0.00003   0.00517   0.01874   0.02391   1.50805
    D4       -0.96375  -0.00003   0.00310   0.01665   0.01974  -0.94402
    D5       -2.69190   0.00006   0.00436   0.01834   0.02271  -2.66919
    D6        1.14339   0.00000   0.00229   0.01625   0.01853   1.16193
    D7       -0.27448  -0.00027   0.00025  -0.03720  -0.03695  -0.31143
    D8        2.89637  -0.00013   0.00060  -0.03744  -0.03683   2.85953
    D9       -2.72626  -0.00027  -0.00238  -0.03886  -0.04124  -2.76750
   D10        0.44458  -0.00013  -0.00203  -0.03910  -0.04112   0.40346
   D11       -3.09747   0.00005  -0.00009  -0.00281  -0.00291  -3.10038
   D12        0.04838  -0.00002   0.00146  -0.00442  -0.00296   0.04542
   D13        0.01509  -0.00008  -0.00046  -0.00254  -0.00300   0.01209
   D14       -3.12225  -0.00015   0.00110  -0.00415  -0.00305  -3.12530
   D15        3.10525  -0.00007   0.00009   0.00098   0.00108   3.10632
   D16       -0.02861  -0.00008   0.00079   0.00079   0.00158  -0.02704
   D17       -0.00823   0.00006   0.00046   0.00078   0.00124  -0.00700
   D18        3.14109   0.00004   0.00116   0.00058   0.00174  -3.14036
   D19       -0.01165   0.00003   0.00013   0.00240   0.00253  -0.00911
   D20        3.14000  -0.00001   0.00012  -0.00126  -0.00114   3.13886
   D21        3.12571   0.00011  -0.00142   0.00400   0.00258   3.12829
   D22       -0.00582   0.00007  -0.00143   0.00034  -0.00109  -0.00692
   D23       -0.00232   0.00000  -0.00013   0.00118   0.00105  -0.00127
   D24        3.14043  -0.00002  -0.00014  -0.00069  -0.00082   3.13961
   D25        3.13144   0.00002  -0.00084   0.00138   0.00054   3.13199
   D26       -0.00899  -0.00001  -0.00084  -0.00049  -0.00134  -0.01032
   D27        0.00093   0.00003   0.00021  -0.00043  -0.00022   0.00071
   D28       -3.13648  -0.00001  -0.00027  -0.00171  -0.00199  -3.13847
   D29        3.13235   0.00007   0.00023   0.00327   0.00350   3.13585
   D30       -0.00506   0.00003  -0.00026   0.00199   0.00173  -0.00333
   D31        0.00605  -0.00005  -0.00021  -0.00136  -0.00158   0.00448
   D32       -3.13972  -0.00001   0.00028  -0.00008   0.00020  -3.13953
   D33       -3.13671  -0.00002  -0.00021   0.00053   0.00032  -3.13639
   D34        0.00070   0.00002   0.00028   0.00181   0.00209   0.00279
         Item               Value     Threshold  Converged?
 Maximum Force            0.000576     0.000450     NO 
 RMS     Force            0.000135     0.000300     YES
 Maximum Displacement     0.084064     0.001800     NO 
 RMS     Displacement     0.019218     0.001200     NO 
 Predicted change in Energy=-2.380943D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar 17 13:13:38 2016, MaxMem=  1048576000 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          6           0       -1.564793    0.819069   -0.510901
      2          1           0       -0.952607   -0.064485   -0.281488
      3          1           0       -2.323419    0.950963    0.288236
      4          1           0       -2.098522    0.630293   -1.456855
      5          7           0       -0.683819    1.969113   -0.662947
      6          1           0        0.123252    1.956585   -0.047530
      7          6           0       -1.209567    3.248891   -0.864547
      8          6           0       -2.540625    3.457579   -1.295102
      9          6           0       -0.378074    4.380277   -0.666943
     10          6           0       -3.010303    4.758911   -1.531852
     11          1           0       -3.208032    2.608420   -1.440923
     12          6           0       -0.860806    5.670306   -0.900588
     13          1           0        0.653047    4.229003   -0.335237
     14          6           0       -2.182438    5.873415   -1.338547
     15          1           0       -4.041346    4.895884   -1.866397
     16          1           0       -0.199988    6.525102   -0.738844
     17          1           0       -2.556793    6.881858   -1.522269
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  H    1.099123   0.000000
     3  H    1.109743   1.798567   0.000000
     4  H    1.102421   1.782506   1.788505   0.000000
     5  N    1.456651   2.086452   2.151666   2.103358   0.000000
     6  H    2.087618   2.301507   2.666498   2.946443   1.015016
     7  C    2.480985   3.374086   2.801794   2.828096   1.398173
     8  C    2.920437   3.994265   2.972753   2.866211   2.462292
     9  C    3.756973   4.498286   4.056713   4.200747   2.430475
    10  C    4.319050   5.390981   4.276096   4.228765   3.735037
    11  H    2.601336   3.684515   2.553369   2.268094   2.717648
    12  C    4.917515   5.768843   5.081804   5.219493   3.713035
    13  H    4.071526   4.584219   4.471422   4.666891   2.646074
    14  C    5.158769   6.155365   5.186215   5.245128   4.236257
    15  H    4.958941   6.054545   4.812080   4.705056   4.613813
    16  H    5.871410   6.648178   6.052675   6.234480   4.582236
    17  H    6.226101   7.236342   6.205474   6.268680   5.327432
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.028295   0.000000
     8  C    3.302372   1.414441   0.000000
     9  C    2.551330   1.417907   2.433635   0.000000
    10  C    4.458185   2.442971   1.403608   2.796437   0.000000
    11  H    3.669317   2.176299   1.089847   3.427416   2.161476
    12  C    3.935455   2.446667   2.805993   1.397067   2.418569
    13  H    2.351030   2.170281   3.422861   1.093675   3.890094
    14  C    4.724880   2.838887   2.442632   2.436441   1.401730
    15  H    5.412174   3.425677   2.155751   3.888971   1.092580
    16  H    4.631819   3.430540   3.898423   2.153407   3.412648
    17  H    5.797915   3.930148   3.431844   3.425829   2.170868
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.895713   0.000000
    13  H    4.330908   2.165347   0.000000
    14  C    3.423816   1.407044   3.427930   0.000000
    15  H    2.471423   3.412968   4.982621   2.165578   0.000000
    16  H    4.988150   1.092482   2.482466   2.171278   4.322239
    17  H    4.323541   2.175021   4.330099   1.091262   2.503281
                   16         17
    16  H    0.000000
    17  H    2.509095   0.000000
 Stoichiometry    C7H9N
 Framework group  C1[X(C7H9N)]
 Deg. of freedom    45
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.11D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.836542    0.368672    0.118917
      2          1           0       -3.816346   -0.126374    0.064296
      3          1           0       -2.727062    0.845277    1.115105
      4          1           0       -2.812010    1.165591   -0.642432
      5          7           0       -1.801068   -0.615878   -0.164438
      6          1           0       -2.009494   -1.547114    0.181416
      7          6           0       -0.448177   -0.276536   -0.067379
      8          6           0       -0.006720    1.067242   -0.062916
      9          6           0        0.523612   -1.307223   -0.005961
     10          6           0        1.365222    1.359553   -0.013492
     11          1           0       -0.730830    1.881166   -0.093897
     12          6           0        1.885709   -1.001517    0.049070
     13          1           0        0.192087   -2.349432   -0.010069
     14          6           0        2.321569    0.336304    0.043142
     15          1           0        1.683136    2.404857   -0.013601
     16          1           0        2.613842   -1.814521    0.097706
     17          1           0        3.386118    0.572730    0.084254
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.9008728      1.5051408      1.1643606
 Leave Link  202 at Thu Mar 17 13:13:38 2016, MaxMem=  1048576000 cpu:         0.0
 (Enter /mnt/data/applications/G09/g09/l301.exe)
 Standard basis: 6-31G(d) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   138 symmetry adapted cartesian basis functions of A   symmetry.
 There are   138 symmetry adapted basis functions of A   symmetry.
   138 basis functions,   260 primitive gaussians,   138 cartesian basis functions
    29 alpha electrons       29 beta electrons
       nuclear repulsion energy       342.0021106381 Hartrees.
 IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX=  0.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121
 NAtoms=   17 NActive=   17 NUniq=   17 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=       -0.0181921395 Hartrees.
 Nuclear repulsion after empirical dispersion term =      341.9839184986 Hartrees.
 Leave Link  301 at Thu Mar 17 13:13:38 2016, MaxMem=  1048576000 cpu:         0.4
 (Enter /mnt/data/applications/G09/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   138 RedAO= T EigKep=  4.91D-04  NBF=   138
 NBsUse=   138 1.00D-06 EigRej= -1.00D+00 NBFU=   138
 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=   138   138   138   138   138 MxSgAt=    17 MxSgA2=    17.
 Leave Link  302 at Thu Mar 17 13:13:39 2016, MaxMem=  1048576000 cpu:         1.7
 (Enter /mnt/data/applications/G09/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar 17 13:13:39 2016, MaxMem=  1048576000 cpu:         0.3
 (Enter /mnt/data/applications/G09/g09/l401.exe)
 Initial guess from the checkpoint file:  "methylaniline.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000670   -0.000162    0.000311 Ang=  -0.09 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 Harris functional with IExCor= 3630 and IRadAn=       1 diagonalized for initial guess.
 HarFok:  IExCor= 3630 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -326.795109207542    
 Leave Link  401 at Thu Mar 17 13:13:39 2016, MaxMem=  1048576000 cpu:         3.7
 (Enter /mnt/data/applications/G09/g09/l502.exe)
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 Keep J ints in memory in canonical form, NReq=47419012.
 IVT=       77836 IEndB=       77836 NGot=  1048576000 MDV=  1002499729
 LenX=  1002499729 LenY=  1002480244
 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=   9591 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -326.664448379701    
 DIIS: error= 1.17D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -326.664448379701     IErMin= 1 ErrMin= 1.17D-03
 ErrMax= 1.17D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-04 BMatP= 2.41D-04
 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     1.783 Goal=   None    Shift=    0.000
 GapD=    1.783 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.43D-04 MaxDP=5.94D-03              OVMax= 9.33D-03

 Cycle   2  Pass 0  IDiag  1:
 E= -326.664961119370     Delta-E=       -0.000512739670 Rises=F Damp=F
 DIIS: error= 1.42D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -326.664961119370     IErMin= 2 ErrMin= 1.42D-04
 ErrMax= 1.42D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-06 BMatP= 2.41D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03
 Coeff-Com:  0.197D-01 0.980D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.197D-01 0.980D+00
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=4.22D-05 MaxDP=1.12D-03 DE=-5.13D-04 OVMax= 2.74D-03

 Cycle   3  Pass 0  IDiag  1:
 E= -326.664951692798     Delta-E=        0.000009426572 Rises=F Damp=F
 DIIS: error= 2.65D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -326.664961119370     IErMin= 2 ErrMin= 1.42D-04
 ErrMax= 2.65D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-05 BMatP= 3.49D-06
 IDIUse=3 WtCom= 3.80D-01 WtEn= 6.20D-01
 Coeff-Com:  0.137D-02 0.659D+00 0.339D+00
 Coeff-En:   0.000D+00 0.745D+00 0.255D+00
 Coeff:      0.522D-03 0.712D+00 0.287D+00
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=2.71D-05 MaxDP=6.71D-04 DE= 9.43D-06 OVMax= 1.98D-03

 Cycle   4  Pass 0  IDiag  1:
 E= -326.664964583509     Delta-E=       -0.000012890711 Rises=F Damp=F
 DIIS: error= 2.72D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -326.664964583509     IErMin= 4 ErrMin= 2.72D-05
 ErrMax= 2.72D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-07 BMatP= 3.49D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.552D-03 0.276D+00 0.106D+00 0.618D+00
 Coeff:     -0.552D-03 0.276D+00 0.106D+00 0.618D+00
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=5.74D-06 MaxDP=1.09D-04 DE=-1.29D-05 OVMax= 2.50D-04

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   5  Pass 1  IDiag  1:
 E= -326.664890447369     Delta-E=        0.000074136140 Rises=F Damp=F
 DIIS: error= 3.49D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -326.664890447369     IErMin= 1 ErrMin= 3.49D-05
 ErrMax= 3.49D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-07 BMatP= 1.66D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=5.74D-06 MaxDP=1.09D-04 DE= 7.41D-05 OVMax= 4.80D-04

 Cycle   6  Pass 1  IDiag  1:
 E= -326.664890087762     Delta-E=        0.000000359607 Rises=F Damp=F
 DIIS: error= 9.19D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -326.664890447369     IErMin= 1 ErrMin= 3.49D-05
 ErrMax= 9.19D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-07 BMatP= 1.66D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.650D+00 0.350D+00
 Coeff:      0.650D+00 0.350D+00
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=6.56D-06 MaxDP=1.49D-04 DE= 3.60D-07 OVMax= 4.36D-04

 Cycle   7  Pass 1  IDiag  1:
 E= -326.664890601656     Delta-E=       -0.000000513895 Rises=F Damp=F
 DIIS: error= 2.45D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -326.664890601656     IErMin= 3 ErrMin= 2.45D-05
 ErrMax= 2.45D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-08 BMatP= 1.66D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D+00 0.200D+00 0.696D+00
 Coeff:      0.104D+00 0.200D+00 0.696D+00
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=2.12D-06 MaxDP=4.09D-05 DE=-5.14D-07 OVMax= 1.34D-04

 Cycle   8  Pass 1  IDiag  1:
 E= -326.664890622752     Delta-E=       -0.000000021096 Rises=F Damp=F
 DIIS: error= 9.27D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -326.664890622752     IErMin= 4 ErrMin= 9.27D-06
 ErrMax= 9.27D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-08 BMatP= 2.99D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.455D-03 0.108D+00 0.513D+00 0.379D+00
 Coeff:      0.455D-03 0.108D+00 0.513D+00 0.379D+00
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=9.97D-07 MaxDP=3.10D-05 DE=-2.11D-08 OVMax= 6.79D-05

 Cycle   9  Pass 1  IDiag  1:
 E= -326.664890637739     Delta-E=       -0.000000014987 Rises=F Damp=F
 DIIS: error= 1.02D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -326.664890637739     IErMin= 5 ErrMin= 1.02D-06
 ErrMax= 1.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-10 BMatP= 1.49D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.312D-02 0.542D-01 0.262D+00 0.219D+00 0.467D+00
 Coeff:     -0.312D-02 0.542D-01 0.262D+00 0.219D+00 0.467D+00
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=1.46D-07 MaxDP=3.70D-06 DE=-1.50D-08 OVMax= 9.72D-06

 Cycle  10  Pass 1  IDiag  1:
 E= -326.664890637973     Delta-E=       -0.000000000234 Rises=F Damp=F
 DIIS: error= 2.90D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -326.664890637973     IErMin= 6 ErrMin= 2.90D-07
 ErrMax= 2.90D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-11 BMatP= 2.25D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.170D-02 0.193D-01 0.922D-01 0.860D-01 0.274D+00 0.530D+00
 Coeff:     -0.170D-02 0.193D-01 0.922D-01 0.860D-01 0.274D+00 0.530D+00
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=4.92D-08 MaxDP=1.63D-06 DE=-2.34D-10 OVMax= 3.08D-06

 Cycle  11  Pass 1  IDiag  1:
 E= -326.664890637984     Delta-E=       -0.000000000011 Rises=F Damp=F
 DIIS: error= 1.69D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -326.664890637984     IErMin= 7 ErrMin= 1.69D-07
 ErrMax= 1.69D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-12 BMatP= 1.96D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.860D-03 0.819D-02 0.386D-01 0.385D-01 0.142D+00 0.360D+00
 Coeff-Com:  0.414D+00
 Coeff:     -0.860D-03 0.819D-02 0.386D-01 0.385D-01 0.142D+00 0.360D+00
 Coeff:      0.414D+00
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=1.93D-08 MaxDP=5.15D-07 DE=-1.09D-11 OVMax= 1.22D-06

 Cycle  12  Pass 1  IDiag  1:
 E= -326.664890637990     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 5.36D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -326.664890637990     IErMin= 8 ErrMin= 5.36D-08
 ErrMax= 5.36D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-13 BMatP= 3.63D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.355D-03 0.304D-02 0.142D-01 0.148D-01 0.599D-01 0.172D+00
 Coeff-Com:  0.254D+00 0.482D+00
 Coeff:     -0.355D-03 0.304D-02 0.142D-01 0.148D-01 0.599D-01 0.172D+00
 Coeff:      0.254D+00 0.482D+00
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=5.22D-09 MaxDP=1.73D-07 DE=-6.14D-12 OVMax= 3.23D-07

 SCF Done:  E(RB97D) =  -326.664890638     A.U. after   12 cycles
            NFock= 12  Conv=0.52D-08     -V/T= 2.0091
 KE= 3.237303677965D+02 PE=-1.441587369791D+03 EE= 4.492081928579D+02
 Leave Link  502 at Thu Mar 17 13:13:46 2016, MaxMem=  1048576000 cpu:        49.0
 (Enter /mnt/data/applications/G09/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient.
 Leave Link  701 at Thu Mar 17 13:13:46 2016, MaxMem=  1048576000 cpu:         1.3
 (Enter /mnt/data/applications/G09/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar 17 13:13:46 2016, MaxMem=  1048576000 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=      2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2527 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 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
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar 17 13:13:48 2016, MaxMem=  1048576000 cpu:        15.3
 (Enter /mnt/data/applications/G09/g09/l716.exe)
 Dipole        =-6.55091316D-01-1.69548443D-01 2.72135345D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000093294   -0.000090116   -0.000179721
      2        1           0.000009698    0.000105921   -0.000126420
      3        1           0.000036034    0.000053457   -0.000100901
      4        1           0.000173892   -0.000259247    0.000318149
      5        7          -0.000568297    0.001077269   -0.000307030
      6        1          -0.000128904   -0.000049984   -0.000001396
      7        6           0.000927417   -0.000819058    0.000760336
      8        6          -0.000482935    0.000623562    0.000065322
      9        6          -0.000153348   -0.000229302   -0.000286919
     10        6           0.000163000   -0.000711066   -0.000043352
     11        1          -0.000008844   -0.000070717   -0.000176651
     12        6          -0.000311732    0.000007040   -0.000246149
     13        1           0.000072711    0.000025340    0.000145902
     14        6           0.000343344    0.000345106    0.000070751
     15        1          -0.000040313   -0.000036751    0.000043564
     16        1           0.000066401   -0.000011823    0.000000542
     17        1          -0.000004830    0.000040370    0.000063975
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001077269 RMS     0.000337018
 Leave Link  716 at Thu Mar 17 13:13:48 2016, MaxMem=  1048576000 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     0.001037962 RMS     0.000191901
 Search for a local minimum.
 Step number   9 out of a maximum of   88
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .19190D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    5    6    7    8    9
 DE= -1.85D-05 DEPred=-2.38D-05 R= 7.75D-01
 TightC=F SS=  1.41D+00  RLast= 9.62D-02 DXNew= 2.4000D+00 2.8863D-01
 Trust test= 7.75D-01 RLast= 9.62D-02 DXMaxT set to 1.43D+00
 ITU=  1  1  1  1  0  1  1  1  0
     Eigenvalues ---    0.00259   0.00697   0.01476   0.02040   0.02152
     Eigenvalues ---    0.02155   0.02155   0.02158   0.02160   0.02188
     Eigenvalues ---    0.02195   0.02450   0.07115   0.07773   0.13902
     Eigenvalues ---    0.15877   0.15980   0.15992   0.16000   0.16067
     Eigenvalues ---    0.16183   0.16281   0.16667   0.22002   0.22083
     Eigenvalues ---    0.23171   0.23471   0.29865   0.33709   0.33718
     Eigenvalues ---    0.33723   0.33773   0.34170   0.36385   0.37153
     Eigenvalues ---    0.37251   0.39471   0.41537   0.42183   0.44653
     Eigenvalues ---    0.45973   0.46396   0.47103   0.48794   0.50826
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     9    8    7    6
 RFO step:  Lambda=-5.52617103D-06.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  2.25D-04 SmlDif=  1.00D-05
 RMS Error=  0.4322521746D-03 NUsed= 4 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.89799    0.20656   -0.15436    0.04981
 Iteration  1 RMS(Cart)=  0.00533024 RMS(Int)=  0.00002377
 Iteration  2 RMS(Cart)=  0.00002847 RMS(Int)=  0.00000241
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000241
 ITry= 1 IFail=0 DXMaxC= 1.97D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.07704  -0.00011   0.00001  -0.00023  -0.00021   2.07683
    R2        2.09711  -0.00009   0.00010  -0.00012  -0.00002   2.09709
    R3        2.08327  -0.00031  -0.00012  -0.00018  -0.00030   2.08298
    R4        2.75267   0.00006   0.00007  -0.00046  -0.00040   2.75227
    R5        1.91810  -0.00010   0.00023  -0.00048  -0.00025   1.91785
    R6        2.64216  -0.00104   0.00000  -0.00313  -0.00312   2.63904
    R7        2.67291   0.00030   0.00049  -0.00008   0.00041   2.67332
    R8        2.67946  -0.00021   0.00006  -0.00001   0.00006   2.67951
    R9        2.65243  -0.00046  -0.00024  -0.00034  -0.00058   2.65186
   R10        2.05951   0.00008   0.00003   0.00031   0.00034   2.05985
   R11        2.64007   0.00006  -0.00003  -0.00010  -0.00013   2.63994
   R12        2.06675   0.00011   0.00005   0.00021   0.00027   2.06701
   R13        2.64889   0.00033   0.00011   0.00036   0.00047   2.64935
   R14        2.06468   0.00002   0.00002   0.00002   0.00003   2.06471
   R15        2.65893  -0.00026  -0.00016  -0.00001  -0.00017   2.65876
   R16        2.06449   0.00003   0.00002   0.00005   0.00008   2.06457
   R17        2.06219   0.00003   0.00000   0.00006   0.00006   2.06224
    A1        1.90285   0.00011   0.00007   0.00017   0.00024   1.90309
    A2        1.88715  -0.00019  -0.00042  -0.00072  -0.00113   1.88602
    A3        1.89610  -0.00018  -0.00035  -0.00094  -0.00129   1.89481
    A4        1.88314  -0.00007   0.00002  -0.00019  -0.00017   1.88297
    A5        1.97662  -0.00007   0.00019  -0.00033  -0.00014   1.97648
    A6        1.91605   0.00039   0.00046   0.00199   0.00244   1.91849
    A7        1.99090  -0.00030  -0.00084   0.00105   0.00019   1.99110
    A8        2.10632   0.00068   0.00140   0.00128   0.00267   2.10899
    A9        1.97982  -0.00027  -0.00010   0.00076   0.00066   1.98047
   A10        2.13270   0.00014   0.00079  -0.00074   0.00004   2.13273
   A11        2.08261  -0.00005  -0.00026   0.00041   0.00014   2.08274
   A12        2.06752  -0.00010  -0.00047   0.00021  -0.00027   2.06725
   A13        2.09790   0.00002   0.00017  -0.00023  -0.00006   2.09783
   A14        2.09677   0.00000   0.00010  -0.00009   0.00000   2.09678
   A15        2.08851  -0.00002  -0.00027   0.00033   0.00007   2.08858
   A16        2.10698   0.00005   0.00025  -0.00009   0.00016   2.10714
   A17        2.07691   0.00001  -0.00010   0.00006  -0.00004   2.07687
   A18        2.09927  -0.00006  -0.00015   0.00004  -0.00012   2.09915
   A19        2.11328   0.00009   0.00012   0.00032   0.00044   2.11373
   A20        2.07562  -0.00009  -0.00009  -0.00052  -0.00060   2.07502
   A21        2.09426   0.00000  -0.00004   0.00019   0.00015   2.09442
   A22        2.10587   0.00007   0.00010   0.00014   0.00024   2.10611
   A23        2.08142  -0.00010  -0.00018  -0.00015  -0.00034   2.08108
   A24        2.09589   0.00002   0.00008   0.00001   0.00009   2.09599
   A25        2.07476  -0.00014  -0.00018  -0.00033  -0.00051   2.07425
   A26        2.10474   0.00010   0.00009   0.00044   0.00052   2.10526
   A27        2.10368   0.00004   0.00009  -0.00011  -0.00002   2.10367
    D1       -0.60885   0.00003  -0.00084   0.01433   0.01349  -0.59536
    D2       -3.06092   0.00001  -0.00141   0.00957   0.00817  -3.05276
    D3        1.50805   0.00000  -0.00087   0.01366   0.01279   1.52084
    D4       -0.94402  -0.00002  -0.00144   0.00890   0.00746  -0.93655
    D5       -2.66919   0.00014  -0.00039   0.01461   0.01422  -2.65497
    D6        1.16193   0.00013  -0.00095   0.00985   0.00889   1.17082
    D7       -0.31143   0.00000   0.00636  -0.00131   0.00506  -0.30637
    D8        2.85953   0.00012   0.00474   0.00384   0.00859   2.86812
    D9       -2.76750   0.00000   0.00608  -0.00614  -0.00006  -2.76756
   D10        0.40346   0.00012   0.00447  -0.00100   0.00346   0.40692
   D11       -3.10038   0.00009  -0.00055   0.00322   0.00267  -3.09770
   D12        0.04542   0.00001  -0.00097   0.00065  -0.00031   0.04511
   D13        0.01209  -0.00003   0.00107  -0.00188  -0.00081   0.01128
   D14       -3.12530  -0.00011   0.00065  -0.00445  -0.00380  -3.12910
   D15        3.10632  -0.00010   0.00081  -0.00344  -0.00263   3.10369
   D16       -0.02704  -0.00013   0.00046  -0.00428  -0.00382  -0.03086
   D17       -0.00700   0.00001  -0.00078   0.00153   0.00075  -0.00624
   D18       -3.14036  -0.00002  -0.00113   0.00069  -0.00044  -3.14080
   D19       -0.00911   0.00001  -0.00051   0.00038  -0.00013  -0.00924
   D20        3.13886   0.00002  -0.00015   0.00075   0.00060   3.13947
   D21        3.12829   0.00009  -0.00009   0.00294   0.00285   3.13114
   D22       -0.00692   0.00011   0.00027   0.00331   0.00358  -0.00334
   D23       -0.00127   0.00003  -0.00008   0.00033   0.00024  -0.00103
   D24        3.13961  -0.00001   0.00018  -0.00077  -0.00060   3.13901
   D25        3.13199   0.00005   0.00027   0.00118   0.00145   3.13344
   D26       -0.01032   0.00002   0.00053   0.00008   0.00061  -0.00971
   D27        0.00071   0.00003  -0.00037   0.00149   0.00112   0.00183
   D28       -3.13847   0.00003   0.00029   0.00104   0.00134  -3.13713
   D29        3.13585   0.00001  -0.00073   0.00111   0.00038   3.13623
   D30       -0.00333   0.00002  -0.00007   0.00067   0.00060  -0.00273
   D31        0.00448  -0.00005   0.00066  -0.00184  -0.00118   0.00330
   D32       -3.13953  -0.00005   0.00000  -0.00139  -0.00139  -3.14092
   D33       -3.13639  -0.00001   0.00040  -0.00073  -0.00033  -3.13672
   D34        0.00279  -0.00001  -0.00026  -0.00028  -0.00055   0.00224
         Item               Value     Threshold  Converged?
 Maximum Force            0.001038     0.000450     NO 
 RMS     Force            0.000192     0.000300     YES
 Maximum Displacement     0.019656     0.001800     NO 
 RMS     Displacement     0.005328     0.001200     NO 
 Predicted change in Energy=-7.286509D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar 17 13:13:48 2016, MaxMem=  1048576000 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          6           0       -1.564161    0.817964   -0.513756
      2          1           0       -0.949785   -0.061675   -0.275844
      3          1           0       -2.330812    0.948891    0.277834
      4          1           0       -2.088205    0.622035   -1.463481
      5          7           0       -0.686302    1.970868   -0.660028
      6          1           0        0.121112    1.957203   -0.045303
      7          6           0       -1.211160    3.249371   -0.860582
      8          6           0       -2.542613    3.458715   -1.290308
      9          6           0       -0.378129    4.380405   -0.667280
     10          6           0       -3.010844    4.759834   -1.529276
     11          1           0       -3.210424    2.609686   -1.436361
     12          6           0       -0.859699    5.670364   -0.903275
     13          1           0        0.653199    4.228896   -0.335857
     14          6           0       -2.181796    5.874316   -1.339145
     15          1           0       -4.042335    4.896746   -1.862517
     16          1           0       -0.197459    6.524602   -0.744147
     17          1           0       -2.555420    6.882963   -1.523406
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  H    1.099011   0.000000
     3  H    1.109735   1.798622   0.000000
     4  H    1.102264   1.781556   1.788259   0.000000
     5  N    1.456441   2.085246   2.151380   2.104808   0.000000
     6  H    2.087453   2.296919   2.670775   2.945332   1.014884
     7  C    2.481258   3.372427   2.800325   2.834712   1.396520
     8  C    2.921296   3.994920   2.967010   2.878060   2.461063
     9  C    3.757823   4.495786   4.059742   4.205192   2.429176
    10  C    4.320013   5.391290   4.272163   4.239926   3.733285
    11  H    2.602240   3.686931   2.543703   2.282733   2.716979
    12  C    4.918718   5.766981   5.084438   5.225772   3.711538
    13  H    4.072198   4.580629   4.476536   4.668649   2.645381
    14  C    5.160372   6.155035   5.186197   5.254586   4.234927
    15  H    4.959533   6.055356   4.805827   4.717097   4.611908
    16  H    5.872536   6.645627   6.056748   6.239604   4.580670
    17  H    6.227857   7.236192   6.205492   6.278623   5.326134
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.027147   0.000000
     8  C    3.301515   1.414658   0.000000
     9  C    2.551080   1.417936   2.433652   0.000000
    10  C    4.457136   2.442849   1.403301   2.796102   0.000000
    11  H    3.668775   2.176644   1.090025   3.427657   2.161389
    12  C    3.935184   2.446744   2.805955   1.396996   2.418340
    13  H    2.351197   2.170401   3.423064   1.093817   3.889904
    14  C    4.724530   2.839276   2.442888   2.436470   1.401977
    15  H    5.410866   3.425386   2.155115   3.888650   1.092597
    16  H    4.631523   3.430493   3.898423   2.153168   3.412619
    17  H    5.797562   3.930567   3.432196   3.425834   2.171434
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.895875   0.000000
    13  H    4.331344   2.165331   0.000000
    14  C    3.424228   1.406954   3.428001   0.000000
    15  H    2.470694   3.412887   4.982445   2.165910   0.000000
    16  H    4.988356   1.092523   2.482053   2.171287   4.322469
    17  H    4.324061   2.174954   4.330079   1.091291   2.504191
                   16         17
    16  H    0.000000
    17  H    2.509112   0.000000
 Stoichiometry    C7H9N
 Framework group  C1[X(C7H9N)]
 Deg. of freedom    45
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.63D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.837762    0.368037    0.114443
      2          1           0       -3.815091   -0.132471    0.068134
      3          1           0       -2.727314    0.855597    1.105199
      4          1           0       -2.821166    1.157184   -0.654946
      5          7           0       -1.799565   -0.615561   -0.161060
      6          1           0       -2.008743   -1.546440    0.184917
      7          6           0       -0.448322   -0.276552   -0.063672
      8          6           0       -0.006771    1.067424   -0.059671
      9          6           0        0.523921   -1.307046   -0.005634
     10          6           0        1.364996    1.359548   -0.013020
     11          1           0       -0.730952    1.881483   -0.091682
     12          6           0        1.886035   -1.001242    0.046583
     13          1           0        0.192551   -2.349456   -0.008983
     14          6           0        2.321997    0.336454    0.041437
     15          1           0        1.682345    2.405043   -0.012881
     16          1           0        2.614108   -1.814472    0.093199
     17          1           0        3.386645    0.572723    0.081665
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.9040288      1.5049712      1.1641763
 Leave Link  202 at Thu Mar 17 13:13:48 2016, MaxMem=  1048576000 cpu:         0.0
 (Enter /mnt/data/applications/G09/g09/l301.exe)
 Standard basis: 6-31G(d) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   138 symmetry adapted cartesian basis functions of A   symmetry.
 There are   138 symmetry adapted basis functions of A   symmetry.
   138 basis functions,   260 primitive gaussians,   138 cartesian basis functions
    29 alpha electrons       29 beta electrons
       nuclear repulsion energy       342.0247574681 Hartrees.
 IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX=  0.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121
 NAtoms=   17 NActive=   17 NUniq=   17 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=       -0.0181760044 Hartrees.
 Nuclear repulsion after empirical dispersion term =      342.0065814638 Hartrees.
 Leave Link  301 at Thu Mar 17 13:13:48 2016, MaxMem=  1048576000 cpu:         0.4
 (Enter /mnt/data/applications/G09/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   138 RedAO= T EigKep=  4.91D-04  NBF=   138
 NBsUse=   138 1.00D-06 EigRej= -1.00D+00 NBFU=   138
 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=   138   138   138   138   138 MxSgAt=    17 MxSgA2=    17.
 Leave Link  302 at Thu Mar 17 13:13:49 2016, MaxMem=  1048576000 cpu:         2.1
 (Enter /mnt/data/applications/G09/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar 17 13:13:49 2016, MaxMem=  1048576000 cpu:         0.4
 (Enter /mnt/data/applications/G09/g09/l401.exe)
 Initial guess from the checkpoint file:  "methylaniline.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000248   -0.000019   -0.000118 Ang=   0.03 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Thu Mar 17 13:13:49 2016, MaxMem=  1048576000 cpu:         1.4
 (Enter /mnt/data/applications/G09/g09/l502.exe)
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 Keep J ints in memory in canonical form, NReq=47419012.
 IVT=       77836 IEndB=       77836 NGot=  1048576000 MDV=  1002499729
 LenX=  1002499729 LenY=  1002480244
 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=   9591 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.

 Cycle   1  Pass 1  IDiag  1:
 E= -326.664855301459    
 DIIS: error= 3.36D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -326.664855301459     IErMin= 1 ErrMin= 3.36D-04
 ErrMax= 3.36D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-05 BMatP= 2.02D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.36D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     1.783 Goal=   None    Shift=    0.000
 RMSDP=6.65D-05 MaxDP=1.28D-03              OVMax= 2.73D-03

 Cycle   2  Pass 1  IDiag  1:
 E= -326.664899466158     Delta-E=       -0.000044164700 Rises=F Damp=F
 DIIS: error= 3.97D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -326.664899466158     IErMin= 2 ErrMin= 3.97D-05
 ErrMax= 3.97D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-07 BMatP= 2.02D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.199D-01 0.980D+00
 Coeff:      0.199D-01 0.980D+00
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=8.80D-06 MaxDP=2.75D-04 DE=-4.42D-05 OVMax= 3.46D-04

 Cycle   3  Pass 1  IDiag  1:
 E= -326.664899239071     Delta-E=        0.000000227087 Rises=F Damp=F
 DIIS: error= 6.07D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -326.664899466158     IErMin= 2 ErrMin= 3.97D-05
 ErrMax= 6.07D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-07 BMatP= 2.70D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.734D-03 0.588D+00 0.411D+00
 Coeff:      0.734D-03 0.588D+00 0.411D+00
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=6.06D-06 MaxDP=2.11D-04 DE= 2.27D-07 OVMax= 3.37D-04

 Cycle   4  Pass 1  IDiag  1:
 E= -326.664899673135     Delta-E=       -0.000000434064 Rises=F Damp=F
 DIIS: error= 1.23D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -326.664899673135     IErMin= 4 ErrMin= 1.23D-05
 ErrMax= 1.23D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-08 BMatP= 2.70D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.647D-04 0.241D+00 0.259D+00 0.500D+00
 Coeff:      0.647D-04 0.241D+00 0.259D+00 0.500D+00
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=2.02D-06 MaxDP=4.99D-05 DE=-4.34D-07 OVMax= 1.38D-04

 Cycle   5  Pass 1  IDiag  1:
 E= -326.664899714740     Delta-E=       -0.000000041604 Rises=F Damp=F
 DIIS: error= 5.30D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -326.664899714740     IErMin= 5 ErrMin= 5.30D-06
 ErrMax= 5.30D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-09 BMatP= 4.15D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.268D-04 0.130D+00 0.149D+00 0.318D+00 0.404D+00
 Coeff:     -0.268D-04 0.130D+00 0.149D+00 0.318D+00 0.404D+00
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=5.44D-07 MaxDP=1.06D-05 DE=-4.16D-08 OVMax= 3.42D-05

 Cycle   6  Pass 1  IDiag  1:
 E= -326.664899717800     Delta-E=       -0.000000003060 Rises=F Damp=F
 DIIS: error= 1.91D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -326.664899717800     IErMin= 6 ErrMin= 1.91D-06
 ErrMax= 1.91D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-10 BMatP= 2.86D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.507D-04 0.510D-01 0.617D-01 0.137D+00 0.262D+00 0.488D+00
 Coeff:     -0.507D-04 0.510D-01 0.617D-01 0.137D+00 0.262D+00 0.488D+00
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=1.85D-07 MaxDP=5.36D-06 DE=-3.06D-09 OVMax= 1.05D-05

 Cycle   7  Pass 1  IDiag  1:
 E= -326.664899718108     Delta-E=       -0.000000000308 Rises=F Damp=F
 DIIS: error= 4.87D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -326.664899718108     IErMin= 7 ErrMin= 4.87D-07
 ErrMax= 4.87D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-11 BMatP= 2.88D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.316D-04 0.117D-01 0.157D-01 0.359D-01 0.104D+00 0.327D+00
 Coeff-Com:  0.506D+00
 Coeff:     -0.316D-04 0.117D-01 0.157D-01 0.359D-01 0.104D+00 0.327D+00
 Coeff:      0.506D+00
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=5.62D-08 MaxDP=1.51D-06 DE=-3.08D-10 OVMax= 3.47D-06

 Cycle   8  Pass 1  IDiag  1:
 E= -326.664899718155     Delta-E=       -0.000000000047 Rises=F Damp=F
 DIIS: error= 1.33D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -326.664899718155     IErMin= 8 ErrMin= 1.33D-07
 ErrMax= 1.33D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-12 BMatP= 4.48D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D-04 0.365D-02 0.525D-02 0.123D-01 0.409D-01 0.144D+00
 Coeff-Com:  0.254D+00 0.539D+00
 Coeff:     -0.118D-04 0.365D-02 0.525D-02 0.123D-01 0.409D-01 0.144D+00
 Coeff:      0.254D+00 0.539D+00
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=1.54D-08 MaxDP=4.45D-07 DE=-4.73D-11 OVMax= 9.69D-07

 Cycle   9  Pass 1  IDiag  1:
 E= -326.664899718151     Delta-E=        0.000000000004 Rises=F Damp=F
 DIIS: error= 1.01D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 8 EnMin= -326.664899718155     IErMin= 9 ErrMin= 1.01D-07
 ErrMax= 1.01D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-13 BMatP= 1.29D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.510D-05 0.887D-03 0.139D-02 0.329D-02 0.141D-01 0.576D-01
 Coeff-Com:  0.113D+00 0.409D+00 0.400D+00
 Coeff:     -0.510D-05 0.887D-03 0.139D-02 0.329D-02 0.141D-01 0.576D-01
 Coeff:      0.113D+00 0.409D+00 0.400D+00
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=7.62D-09 MaxDP=1.65D-07 DE= 3.87D-12 OVMax= 4.76D-07

 SCF Done:  E(RB97D) =  -326.664899718     A.U. after    9 cycles
            NFock=  9  Conv=0.76D-08     -V/T= 2.0091
 KE= 3.237332794812D+02 PE=-1.441635676080D+03 EE= 4.492309154165D+02
 Leave Link  502 at Thu Mar 17 13:13:55 2016, MaxMem=  1048576000 cpu:        45.6
 (Enter /mnt/data/applications/G09/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient.
 Leave Link  701 at Thu Mar 17 13:13:55 2016, MaxMem=  1048576000 cpu:         1.3
 (Enter /mnt/data/applications/G09/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar 17 13:13:55 2016, MaxMem=  1048576000 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=      2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2527 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 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
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar 17 13:13:57 2016, MaxMem=  1048576000 cpu:        14.9
 (Enter /mnt/data/applications/G09/g09/l716.exe)
 Dipole        =-6.61722635D-01-1.71019553D-01 2.69605835D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000089673   -0.000163346    0.000012616
      2        1          -0.000023331    0.000020194   -0.000043581
      3        1           0.000092895    0.000046833   -0.000079109
      4        1           0.000090931   -0.000050765    0.000125472
      5        7          -0.000175806    0.000285605   -0.000034284
      6        1          -0.000044537   -0.000086920   -0.000012364
      7        6           0.000502592   -0.000050964    0.000188326
      8        6          -0.000325820    0.000395451   -0.000015560
      9        6          -0.000092152   -0.000240075   -0.000092164
     10        6           0.000019136   -0.000406264    0.000015604
     11        1           0.000055249   -0.000035587   -0.000081767
     12        6          -0.000276435    0.000090008   -0.000092276
     13        1           0.000011858    0.000026122    0.000057352
     14        6           0.000253685    0.000176745    0.000034973
     15        1          -0.000028380    0.000014874    0.000019621
     16        1           0.000045229   -0.000014939   -0.000015212
     17        1          -0.000015441   -0.000006971    0.000012353
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000502592 RMS     0.000153890
 Leave Link  716 at Thu Mar 17 13:13:58 2016, MaxMem=  1048576000 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     0.000255002 RMS     0.000074526
 Search for a local minimum.
 Step number  10 out of a maximum of   88
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .74526D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    5    6    7    8    9
                                                     10
 DE= -9.08D-06 DEPred=-7.29D-06 R= 1.25D+00
 TightC=F SS=  1.41D+00  RLast= 3.11D-02 DXNew= 2.4000D+00 9.3231D-02
 Trust test= 1.25D+00 RLast= 3.11D-02 DXMaxT set to 1.43D+00
 ITU=  1  1  1  1  1  0  1  1  1  0
     Eigenvalues ---    0.00257   0.00745   0.01466   0.02038   0.02104
     Eigenvalues ---    0.02152   0.02155   0.02156   0.02160   0.02193
     Eigenvalues ---    0.02196   0.02371   0.07116   0.07742   0.13771
     Eigenvalues ---    0.15656   0.15975   0.15995   0.16000   0.16054
     Eigenvalues ---    0.16125   0.16436   0.16779   0.21438   0.22191
     Eigenvalues ---    0.22409   0.23560   0.31131   0.33710   0.33715
     Eigenvalues ---    0.33731   0.33784   0.34260   0.36174   0.37108
     Eigenvalues ---    0.37277   0.39477   0.41609   0.42201   0.44851
     Eigenvalues ---    0.45911   0.46492   0.47193   0.49746   0.50092
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    10    9    8    7    6
 RFO step:  Lambda=-9.12915967D-07.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  2.25D-04 SmlDif=  1.00D-05
 RMS Error=  0.1894153513D-03 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.27778   -0.20557   -0.07480   -0.03008    0.03268
 Iteration  1 RMS(Cart)=  0.00174744 RMS(Int)=  0.00000297
 Iteration  2 RMS(Cart)=  0.00000284 RMS(Int)=  0.00000145
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000145
 ITry= 1 IFail=0 DXMaxC= 8.26D-03 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.07683  -0.00004   0.00005  -0.00012  -0.00007   2.07676
    R2        2.09709  -0.00012   0.00018  -0.00044  -0.00026   2.09684
    R3        2.08298  -0.00014  -0.00002  -0.00028  -0.00029   2.08268
    R4        2.75227   0.00008   0.00007   0.00009   0.00016   2.75244
    R5        1.91785  -0.00004   0.00016  -0.00025  -0.00008   1.91777
    R6        2.63904  -0.00011  -0.00087   0.00009  -0.00078   2.63826
    R7        2.67332   0.00023   0.00040   0.00023   0.00063   2.67394
    R8        2.67951  -0.00019   0.00007  -0.00042  -0.00035   2.67916
    R9        2.65186  -0.00026  -0.00026  -0.00038  -0.00064   2.65122
   R10        2.05985   0.00000   0.00009  -0.00003   0.00006   2.05990
   R11        2.63994   0.00012  -0.00004   0.00031   0.00027   2.64021
   R12        2.06701   0.00003   0.00010   0.00001   0.00010   2.06712
   R13        2.64935   0.00016   0.00017   0.00025   0.00042   2.64977
   R14        2.06471   0.00002  -0.00001   0.00007   0.00006   2.06477
   R15        2.65876  -0.00017  -0.00010  -0.00027  -0.00036   2.65839
   R16        2.06457   0.00001   0.00000   0.00003   0.00004   2.06461
   R17        2.06224   0.00000   0.00000  -0.00003  -0.00003   2.06221
    A1        1.90309   0.00004   0.00002   0.00026   0.00029   1.90338
    A2        1.88602  -0.00006  -0.00049  -0.00014  -0.00063   1.88539
    A3        1.89481   0.00001  -0.00051   0.00045  -0.00007   1.89474
    A4        1.88297   0.00002  -0.00014   0.00028   0.00014   1.88311
    A5        1.97648  -0.00009  -0.00018  -0.00053  -0.00071   1.97577
    A6        1.91849   0.00008   0.00128  -0.00031   0.00097   1.91946
    A7        1.99110  -0.00017  -0.00066  -0.00016  -0.00082   1.99028
    A8        2.10899   0.00023   0.00130   0.00013   0.00144   2.11043
    A9        1.98047  -0.00002   0.00000   0.00058   0.00059   1.98107
   A10        2.13273  -0.00001   0.00011  -0.00042  -0.00031   2.13243
   A11        2.08274   0.00009   0.00019   0.00053   0.00072   2.08346
   A12        2.06725  -0.00008  -0.00032  -0.00010  -0.00042   2.06683
   A13        2.09783   0.00007   0.00010   0.00024   0.00033   2.09817
   A14        2.09678  -0.00007  -0.00005  -0.00052  -0.00057   2.09621
   A15        2.08858   0.00001  -0.00005   0.00029   0.00023   2.08881
   A16        2.10714   0.00001   0.00018  -0.00011   0.00006   2.10720
   A17        2.07687   0.00002  -0.00014   0.00025   0.00011   2.07699
   A18        2.09915  -0.00003  -0.00004  -0.00013  -0.00017   2.09898
   A19        2.11373   0.00000   0.00013  -0.00009   0.00005   2.11377
   A20        2.07502   0.00001  -0.00018   0.00019   0.00001   2.07502
   A21        2.09442  -0.00001   0.00005  -0.00010  -0.00005   2.09437
   A22        2.10611   0.00006   0.00009   0.00022   0.00031   2.10642
   A23        2.08108  -0.00007  -0.00010  -0.00033  -0.00043   2.08065
   A24        2.09599   0.00001   0.00001   0.00011   0.00012   2.09611
   A25        2.07425  -0.00006  -0.00017  -0.00015  -0.00033   2.07392
   A26        2.10526   0.00002   0.00021  -0.00007   0.00014   2.10540
   A27        2.10367   0.00004  -0.00003   0.00022   0.00019   2.10386
    D1       -0.59536   0.00002   0.00363   0.00237   0.00600  -0.58936
    D2       -3.05276  -0.00001   0.00271   0.00134   0.00406  -3.04870
    D3        1.52084   0.00002   0.00318   0.00267   0.00585   1.52669
    D4       -0.93655  -0.00001   0.00226   0.00164   0.00391  -0.93265
    D5       -2.65497   0.00004   0.00379   0.00246   0.00624  -2.64873
    D6        1.17082   0.00001   0.00287   0.00143   0.00430   1.17512
    D7       -0.30637  -0.00002  -0.00148  -0.00005  -0.00152  -0.30789
    D8        2.86812   0.00000  -0.00056  -0.00050  -0.00105   2.86707
    D9       -2.76756   0.00000  -0.00214  -0.00080  -0.00295  -2.77051
   D10        0.40692   0.00002  -0.00122  -0.00125  -0.00248   0.40445
   D11       -3.09770   0.00000   0.00061  -0.00074  -0.00013  -3.09784
   D12        0.04511  -0.00003  -0.00082  -0.00153  -0.00235   0.04276
   D13        0.01128  -0.00001  -0.00030  -0.00028  -0.00058   0.01070
   D14       -3.12910  -0.00005  -0.00172  -0.00107  -0.00279  -3.13189
   D15        3.10369  -0.00002  -0.00073   0.00019  -0.00055   3.10315
   D16       -0.03086  -0.00003  -0.00129  -0.00020  -0.00149  -0.03235
   D17       -0.00624   0.00000   0.00015  -0.00024  -0.00009  -0.00634
   D18       -3.14080  -0.00002  -0.00041  -0.00063  -0.00104   3.14135
   D19       -0.00924   0.00001   0.00011   0.00063   0.00074  -0.00850
   D20        3.13947   0.00001   0.00005   0.00050   0.00056   3.14002
   D21        3.13114   0.00005   0.00153   0.00142   0.00295   3.13409
   D22       -0.00334   0.00005   0.00147   0.00129   0.00276  -0.00058
   D23       -0.00103   0.00001   0.00019   0.00043   0.00062  -0.00040
   D24        3.13901   0.00001  -0.00018   0.00060   0.00043   3.13944
   D25        3.13344   0.00003   0.00076   0.00082   0.00158   3.13502
   D26       -0.00971   0.00002   0.00039   0.00100   0.00139  -0.00833
   D27        0.00183   0.00000   0.00023  -0.00045  -0.00022   0.00161
   D28       -3.13713   0.00000   0.00033  -0.00017   0.00016  -3.13697
   D29        3.13623   0.00000   0.00029  -0.00031  -0.00003   3.13620
   D30       -0.00273   0.00000   0.00039  -0.00004   0.00035  -0.00238
   D31        0.00330  -0.00001  -0.00038  -0.00009  -0.00046   0.00284
   D32       -3.14092  -0.00001  -0.00048  -0.00036  -0.00084   3.14143
   D33       -3.13672  -0.00001  -0.00001  -0.00026  -0.00027  -3.13699
   D34        0.00224  -0.00001  -0.00011  -0.00054  -0.00064   0.00160
         Item               Value     Threshold  Converged?
 Maximum Force            0.000255     0.000450     YES
 RMS     Force            0.000075     0.000300     YES
 Maximum Displacement     0.008265     0.001800     NO 
 RMS     Displacement     0.001747     0.001200     NO 
 Predicted change in Energy=-1.397954D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar 17 13:13:58 2016, MaxMem=  1048576000 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          6           0       -1.564184    0.817403   -0.513322
      2          1           0       -0.949249   -0.060930   -0.272213
      3          1           0       -2.331886    0.950076    0.276766
      4          1           0       -2.086593    0.617661   -1.462973
      5          7           0       -0.687242    1.970953   -0.660861
      6          1           0        0.121731    1.956202   -0.048289
      7          6           0       -1.211213    3.249492   -0.860629
      8          6           0       -2.542868    3.459454   -1.290521
      9          6           0       -0.378311    4.380388   -0.667330
     10          6           0       -3.011089    4.760346   -1.528765
     11          1           0       -3.209785    2.610115   -1.439059
     12          6           0       -0.859816    5.670500   -0.903469
     13          1           0        0.652778    4.229059   -0.334899
     14          6           0       -2.181826    5.874965   -1.338738
     15          1           0       -4.042740    4.897386   -1.861568
     16          1           0       -0.197058    6.524401   -0.744556
     17          1           0       -2.555480    6.883712   -1.522306
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  H    1.098975   0.000000
     3  H    1.109599   1.798665   0.000000
     4  H    1.102108   1.780995   1.788116   0.000000
     5  N    1.456527   2.085244   2.150858   2.105460   0.000000
     6  H    2.086966   2.294768   2.671739   2.944438   1.014840
     7  C    2.481989   3.372500   2.799444   2.838246   1.396108
     8  C    2.922720   3.996208   2.966122   2.883351   2.460784
     9  C    3.758307   4.495263   4.058917   4.208252   2.429168
    10  C    4.321048   5.392106   4.270763   4.245098   3.732859
    11  H    2.603614   3.688635   2.543716   2.287358   2.716127
    12  C    4.919440   5.766781   5.083536   5.229646   3.711507
    13  H    4.072610   4.579785   4.475945   4.671070   2.645931
    14  C    5.161562   6.155613   5.185258   5.259634   4.234927
    15  H    4.960572   6.056454   4.804243   4.722440   4.611407
    16  H    5.873016   6.644959   6.055880   6.243079   4.580521
    17  H    6.229030   7.236764   6.204409   6.283850   5.326125
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.027125   0.000000
     8  C    3.301969   1.414990   0.000000
     9  C    2.551456   1.417750   2.433474   0.000000
    10  C    4.457532   2.443079   1.402965   2.796062   0.000000
    11  H    3.668903   2.176620   1.090055   3.427343   2.161254
    12  C    3.935832   2.446751   2.805565   1.397139   2.418129
    13  H    2.351603   2.170347   3.423107   1.093871   3.889923
    14  C    4.725287   2.839680   2.442820   2.436641   1.402199
    15  H    5.411226   3.425635   2.154845   3.888642   1.092631
    16  H    4.631938   3.430307   3.898050   2.153046   3.412571
    17  H    5.798322   3.930957   3.432117   3.426030   2.171706
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.895531   0.000000
    13  H    4.331229   2.165401   0.000000
    14  C    3.424326   1.406761   3.428072   0.000000
    15  H    2.470615   3.412720   4.982496   2.166105   0.000000
    16  H    4.988035   1.092542   2.481659   2.171203   4.322517
    17  H    4.324197   2.174883   4.330131   1.091277   2.504502
                   16         17
    16  H    0.000000
    17  H    2.509213   0.000000
 Stoichiometry    C7H9N
 Framework group  C1[X(C7H9N)]
 Deg. of freedom    45
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.69D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.838544    0.367793    0.114931
      2          1           0       -3.815123   -0.134383    0.071801
      3          1           0       -2.725960    0.856637    1.104662
      4          1           0       -2.826008    1.155880   -0.655396
      5          7           0       -1.799392   -0.614701   -0.161366
      6          1           0       -2.009452   -1.546238    0.182166
      7          6           0       -0.448350   -0.276682   -0.063658
      8          6           0       -0.006196    1.067446   -0.059950
      9          6           0        0.523820   -1.306983   -0.005514
     10          6           0        1.365232    1.359462   -0.012803
     11          1           0       -0.730465    1.881355   -0.094689
     12          6           0        1.886089   -1.001163    0.046397
     13          1           0        0.192551   -2.349485   -0.007616
     14          6           0        2.322401    0.336217    0.041592
     15          1           0        1.682621    2.404979   -0.012388
     16          1           0        2.613833   -1.814731    0.092691
     17          1           0        3.387041    0.572357    0.082367
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.9051231      1.5045100      1.1639751
 Leave Link  202 at Thu Mar 17 13:13:58 2016, MaxMem=  1048576000 cpu:         0.0
 (Enter /mnt/data/applications/G09/g09/l301.exe)
 Standard basis: 6-31G(d) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   138 symmetry adapted cartesian basis functions of A   symmetry.
 There are   138 symmetry adapted basis functions of A   symmetry.
   138 basis functions,   260 primitive gaussians,   138 cartesian basis functions
    29 alpha electrons       29 beta electrons
       nuclear repulsion energy       342.0165903226 Hartrees.
 IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX=  0.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121
 NAtoms=   17 NActive=   17 NUniq=   17 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=       -0.0181667418 Hartrees.
 Nuclear repulsion after empirical dispersion term =      341.9984235808 Hartrees.
 Leave Link  301 at Thu Mar 17 13:13:58 2016, MaxMem=  1048576000 cpu:         0.5
 (Enter /mnt/data/applications/G09/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   138 RedAO= T EigKep=  4.91D-04  NBF=   138
 NBsUse=   138 1.00D-06 EigRej= -1.00D+00 NBFU=   138
 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=   138   138   138   138   138 MxSgAt=    17 MxSgA2=    17.
 Leave Link  302 at Thu Mar 17 13:13:58 2016, MaxMem=  1048576000 cpu:         1.7
 (Enter /mnt/data/applications/G09/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar 17 13:13:58 2016, MaxMem=  1048576000 cpu:         0.3
 (Enter /mnt/data/applications/G09/g09/l401.exe)
 Initial guess from the checkpoint file:  "methylaniline.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000012   -0.000019    0.000013 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Thu Mar 17 13:13:59 2016, MaxMem=  1048576000 cpu:         1.2
 (Enter /mnt/data/applications/G09/g09/l502.exe)
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 Keep J ints in memory in canonical form, NReq=47419012.
 IVT=       77836 IEndB=       77836 NGot=  1048576000 MDV=  1002499729
 LenX=  1002499729 LenY=  1002480244
 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=   9591 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.

 Cycle   1  Pass 1  IDiag  1:
 E= -326.664896389491    
 DIIS: error= 1.00D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -326.664896389491     IErMin= 1 ErrMin= 1.00D-04
 ErrMax= 1.00D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-06 BMatP= 2.25D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.00D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     1.783 Goal=   None    Shift=    0.000
 RMSDP=2.80D-05 MaxDP=4.70D-04              OVMax= 9.07D-04

 Cycle   2  Pass 1  IDiag  1:
 E= -326.664901203075     Delta-E=       -0.000004813584 Rises=F Damp=F
 DIIS: error= 1.99D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -326.664901203075     IErMin= 2 ErrMin= 1.99D-05
 ErrMax= 1.99D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-08 BMatP= 2.25D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.363D-01 0.964D+00
 Coeff:      0.363D-01 0.964D+00
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=6.12D-06 MaxDP=1.55D-04 DE=-4.81D-06 OVMax= 3.93D-04

 Cycle   3  Pass 1  IDiag  1:
 E= -326.664901029725     Delta-E=        0.000000173350 Rises=F Damp=F
 DIIS: error= 4.70D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -326.664901203075     IErMin= 2 ErrMin= 1.99D-05
 ErrMax= 4.70D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-07 BMatP= 5.56D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.635D-02 0.660D+00 0.334D+00
 Coeff:      0.635D-02 0.660D+00 0.334D+00
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=4.32D-06 MaxDP=1.23D-04 DE= 1.73D-07 OVMax= 2.86D-04

 Cycle   4  Pass 1  IDiag  1:
 E= -326.664901260510     Delta-E=       -0.000000230785 Rises=F Damp=F
 DIIS: error= 8.59D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -326.664901260510     IErMin= 4 ErrMin= 8.59D-06
 ErrMax= 8.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-09 BMatP= 5.56D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.416D-03 0.283D+00 0.201D+00 0.517D+00
 Coeff:     -0.416D-03 0.283D+00 0.201D+00 0.517D+00
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=9.02D-07 MaxDP=2.06D-05 DE=-2.31D-07 OVMax= 4.91D-05

 Cycle   5  Pass 1  IDiag  1:
 E= -326.664901269140     Delta-E=       -0.000000008630 Rises=F Damp=F
 DIIS: error= 2.24D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -326.664901269140     IErMin= 5 ErrMin= 2.24D-06
 ErrMax= 2.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.10D-10 BMatP= 8.38D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.397D-03 0.147D+00 0.112D+00 0.338D+00 0.404D+00
 Coeff:     -0.397D-03 0.147D+00 0.112D+00 0.338D+00 0.404D+00
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=2.60D-07 MaxDP=6.16D-06 DE=-8.63D-09 OVMax= 1.40D-05

 Cycle   6  Pass 1  IDiag  1:
 E= -326.664901270110     Delta-E=       -0.000000000969 Rises=F Damp=F
 DIIS: error= 3.76D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -326.664901270110     IErMin= 6 ErrMin= 3.76D-07
 ErrMax= 3.76D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-11 BMatP= 9.10D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.155D-03 0.514D-01 0.405D-01 0.129D+00 0.209D+00 0.569D+00
 Coeff:     -0.155D-03 0.514D-01 0.405D-01 0.129D+00 0.209D+00 0.569D+00
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=6.19D-08 MaxDP=1.48D-06 DE=-9.69D-10 OVMax= 4.13D-06

 Cycle   7  Pass 1  IDiag  1:
 E= -326.664901270121     Delta-E=       -0.000000000011 Rises=F Damp=F
 DIIS: error= 3.10D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -326.664901270121     IErMin= 7 ErrMin= 3.10D-07
 ErrMax= 3.10D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-11 BMatP= 3.23D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.565D-04 0.185D-01 0.153D-01 0.510D-01 0.101D+00 0.405D+00
 Coeff-Com:  0.409D+00
 Coeff:     -0.565D-04 0.185D-01 0.153D-01 0.510D-01 0.101D+00 0.405D+00
 Coeff:      0.409D+00
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=3.29D-08 MaxDP=6.42D-07 DE=-1.14D-11 OVMax= 2.22D-06

 Cycle   8  Pass 1  IDiag  1:
 E= -326.664901270133     Delta-E=       -0.000000000013 Rises=F Damp=F
 DIIS: error= 9.12D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -326.664901270133     IErMin= 8 ErrMin= 9.12D-08
 ErrMax= 9.12D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-13 BMatP= 1.15D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.242D-04 0.498D-02 0.436D-02 0.150D-01 0.358D-01 0.172D+00
 Coeff-Com:  0.257D+00 0.510D+00
 Coeff:     -0.242D-04 0.498D-02 0.436D-02 0.150D-01 0.358D-01 0.172D+00
 Coeff:      0.257D+00 0.510D+00
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=9.55D-09 MaxDP=2.04D-07 DE=-1.25D-11 OVMax= 5.60D-07

 SCF Done:  E(RB97D) =  -326.664901270     A.U. after    8 cycles
            NFock=  8  Conv=0.95D-08     -V/T= 2.0091
 KE= 3.237338470093D+02 PE=-1.441620064876D+03 EE= 4.492228930153D+02
 Leave Link  502 at Thu Mar 17 13:14:04 2016, MaxMem=  1048576000 cpu:        40.2
 (Enter /mnt/data/applications/G09/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient.
 Leave Link  701 at Thu Mar 17 13:14:04 2016, MaxMem=  1048576000 cpu:         1.3
 (Enter /mnt/data/applications/G09/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar 17 13:14:04 2016, MaxMem=  1048576000 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=      2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2527 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 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
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar 17 13:14:06 2016, MaxMem=  1048576000 cpu:        14.8
 (Enter /mnt/data/applications/G09/g09/l716.exe)
 Dipole        =-6.64382365D-01-1.71723543D-01 2.68569625D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000101984   -0.000044067    0.000030598
      2        1          -0.000003116    0.000028581   -0.000004015
      3        1           0.000049402    0.000003644   -0.000036709
      4        1           0.000018680    0.000005745    0.000010220
      5        7           0.000037594    0.000010229    0.000037511
      6        1          -0.000011358   -0.000000046   -0.000021261
      7        6           0.000133373    0.000082307    0.000026576
      8        6          -0.000109445    0.000108917   -0.000020526
      9        6          -0.000015573   -0.000163244   -0.000011331
     10        6          -0.000017521   -0.000155298   -0.000017343
     11        1           0.000017694   -0.000026430   -0.000003845
     12        6          -0.000137518    0.000072914   -0.000024066
     13        1          -0.000002461    0.000027572    0.000003072
     14        6           0.000137617    0.000051550    0.000037248
     15        1          -0.000004360    0.000013140    0.000005055
     16        1           0.000023006   -0.000008247   -0.000005964
     17        1          -0.000014030   -0.000007269   -0.000005220
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000163244 RMS     0.000058395
 Leave Link  716 at Thu Mar 17 13:14:06 2016, MaxMem=  1048576000 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     0.000098809 RMS     0.000027814
 Search for a local minimum.
 Step number  11 out of a maximum of   88
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .27814D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    5    6    7    8    9
                                                     10   11
 DE= -1.55D-06 DEPred=-1.40D-06 R= 1.11D+00
 TightC=F SS=  1.41D+00  RLast= 1.51D-02 DXNew= 2.4000D+00 4.5265D-02
 Trust test= 1.11D+00 RLast= 1.51D-02 DXMaxT set to 1.43D+00
 ITU=  1  1  1  1  1  1  0  1  1  1  0
     Eigenvalues ---    0.00247   0.00754   0.01463   0.01981   0.02085
     Eigenvalues ---    0.02152   0.02155   0.02156   0.02163   0.02194
     Eigenvalues ---    0.02203   0.02418   0.07098   0.07710   0.13807
     Eigenvalues ---    0.15228   0.15980   0.16000   0.16019   0.16125
     Eigenvalues ---    0.16167   0.16479   0.16799   0.21606   0.22173
     Eigenvalues ---    0.22739   0.23563   0.31896   0.33702   0.33715
     Eigenvalues ---    0.33730   0.33830   0.34323   0.35703   0.37148
     Eigenvalues ---    0.37345   0.38967   0.41622   0.42204   0.42786
     Eigenvalues ---    0.45933   0.46516   0.47197   0.49000   0.50036
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    11   10    9    8    7
 RFO step:  Lambda=-1.04940632D-07.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  3.47D-05 SmlDif=  1.00D-05
 RMS Error=  0.5322293825D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.19449   -0.22447    0.01893    0.00739    0.00366
 Iteration  1 RMS(Cart)=  0.00040847 RMS(Int)=  0.00000023
 Iteration  2 RMS(Cart)=  0.00000015 RMS(Int)=  0.00000018
 ITry= 1 IFail=0 DXMaxC= 1.58D-03 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.07676  -0.00003  -0.00001  -0.00006  -0.00007   2.07669
    R2        2.09684  -0.00006  -0.00006  -0.00012  -0.00018   2.09665
    R3        2.08268  -0.00002  -0.00007   0.00002  -0.00005   2.08263
    R4        2.75244   0.00003   0.00005   0.00006   0.00011   2.75255
    R5        1.91777  -0.00002  -0.00001  -0.00005  -0.00006   1.91771
    R6        2.63826  -0.00001  -0.00006  -0.00004  -0.00011   2.63815
    R7        2.67394   0.00007   0.00011   0.00012   0.00023   2.67417
    R8        2.67916  -0.00010  -0.00009  -0.00016  -0.00025   2.67891
    R9        2.65122  -0.00009  -0.00012  -0.00013  -0.00025   2.65097
   R10        2.05990   0.00001   0.00001   0.00002   0.00002   2.05993
   R11        2.64021   0.00006   0.00007   0.00011   0.00017   2.64038
   R12        2.06712   0.00000   0.00001  -0.00003  -0.00001   2.06711
   R13        2.64977   0.00007   0.00008   0.00013   0.00021   2.64998
   R14        2.06477   0.00000   0.00001   0.00000   0.00001   2.06478
   R15        2.65839  -0.00008  -0.00008  -0.00013  -0.00022   2.65818
   R16        2.06461   0.00001   0.00001   0.00001   0.00002   2.06463
   R17        2.06221   0.00000  -0.00001   0.00000  -0.00001   2.06221
    A1        1.90338   0.00001   0.00006   0.00002   0.00008   1.90346
    A2        1.88539   0.00001  -0.00010   0.00006  -0.00004   1.88535
    A3        1.89474  -0.00002   0.00001  -0.00018  -0.00017   1.89457
    A4        1.88311   0.00002   0.00005   0.00010   0.00015   1.88326
    A5        1.97577  -0.00001  -0.00010  -0.00004  -0.00014   1.97563
    A6        1.91946  -0.00001   0.00008   0.00004   0.00012   1.91958
    A7        1.99028   0.00002  -0.00021   0.00033   0.00013   1.99041
    A8        2.11043  -0.00005   0.00019  -0.00019   0.00000   2.11043
    A9        1.98107   0.00002   0.00006   0.00011   0.00017   1.98124
   A10        2.13243  -0.00006  -0.00004  -0.00017  -0.00021   2.13221
   A11        2.08346   0.00004   0.00012   0.00010   0.00022   2.08368
   A12        2.06683   0.00001  -0.00008   0.00008   0.00000   2.06683
   A13        2.09817   0.00001   0.00007  -0.00002   0.00005   2.09822
   A14        2.09621  -0.00003  -0.00012  -0.00011  -0.00022   2.09599
   A15        2.08881   0.00003   0.00005   0.00012   0.00017   2.08898
   A16        2.10720  -0.00001   0.00001  -0.00007  -0.00006   2.10715
   A17        2.07699   0.00003   0.00004   0.00019   0.00022   2.07721
   A18        2.09898  -0.00002  -0.00004  -0.00012  -0.00016   2.09882
   A19        2.11377  -0.00001   0.00000  -0.00005  -0.00005   2.11372
   A20        2.07502   0.00002   0.00002   0.00011   0.00012   2.07515
   A21        2.09437  -0.00001  -0.00002  -0.00006  -0.00008   2.09429
   A22        2.10642   0.00001   0.00006   0.00002   0.00008   2.10650
   A23        2.08065  -0.00003  -0.00009  -0.00012  -0.00021   2.08044
   A24        2.09611   0.00002   0.00003   0.00010   0.00013   2.09624
   A25        2.07392   0.00000  -0.00006   0.00004  -0.00002   2.07390
   A26        2.10540  -0.00002   0.00001  -0.00010  -0.00009   2.10531
   A27        2.10386   0.00002   0.00005   0.00006   0.00011   2.10397
    D1       -0.58936   0.00000   0.00031   0.00106   0.00136  -0.58800
    D2       -3.04870   0.00000   0.00021   0.00063   0.00084  -3.04786
    D3        1.52669   0.00000   0.00033   0.00093   0.00126   1.52795
    D4       -0.93265   0.00000   0.00023   0.00050   0.00074  -0.93191
    D5       -2.64873   0.00001   0.00038   0.00106   0.00144  -2.64728
    D6        1.17512   0.00000   0.00028   0.00063   0.00092   1.17604
    D7       -0.30789   0.00000  -0.00014   0.00020   0.00007  -0.30782
    D8        2.86707   0.00000  -0.00010   0.00006  -0.00004   2.86703
    D9       -2.77051   0.00000  -0.00014  -0.00030  -0.00044  -2.77095
   D10        0.40445   0.00000  -0.00010  -0.00044  -0.00054   0.40390
   D11       -3.09784   0.00000  -0.00004  -0.00009  -0.00013  -3.09796
   D12        0.04276  -0.00001  -0.00040  -0.00016  -0.00056   0.04220
   D13        0.01070   0.00000  -0.00007   0.00006  -0.00002   0.01068
   D14       -3.13189   0.00000  -0.00043  -0.00002  -0.00045  -3.13234
   D15        3.10315   0.00000  -0.00007   0.00030   0.00022   3.10337
   D16       -0.03235   0.00000  -0.00023   0.00015  -0.00008  -0.03243
   D17       -0.00634   0.00000  -0.00004   0.00017   0.00013  -0.00621
   D18        3.14135   0.00000  -0.00020   0.00002  -0.00018   3.14117
   D19       -0.00850   0.00000   0.00013  -0.00023  -0.00010  -0.00860
   D20        3.14002   0.00000   0.00011   0.00004   0.00015   3.14017
   D21        3.13409   0.00000   0.00048  -0.00015   0.00033   3.13442
   D22       -0.00058   0.00001   0.00046   0.00012   0.00059   0.00001
   D23       -0.00040   0.00000   0.00010  -0.00022  -0.00011  -0.00051
   D24        3.13944   0.00000   0.00011   0.00005   0.00016   3.13960
   D25        3.13502   0.00000   0.00026  -0.00007   0.00020   3.13521
   D26       -0.00833   0.00001   0.00027   0.00020   0.00047  -0.00786
   D27        0.00161   0.00000  -0.00006   0.00018   0.00012   0.00173
   D28       -3.13697   0.00000   0.00001   0.00012   0.00014  -3.13684
   D29        3.13620   0.00000  -0.00005  -0.00009  -0.00014   3.13606
   D30       -0.00238   0.00000   0.00003  -0.00015  -0.00012  -0.00250
   D31        0.00284   0.00000  -0.00005   0.00004  -0.00001   0.00282
   D32        3.14143   0.00000  -0.00013   0.00010  -0.00003   3.14140
   D33       -3.13699  -0.00001  -0.00006  -0.00023  -0.00028  -3.13727
   D34        0.00160  -0.00001  -0.00014  -0.00017  -0.00030   0.00130
         Item               Value     Threshold  Converged?
 Maximum Force            0.000099     0.000450     YES
 RMS     Force            0.000028     0.000300     YES
 Maximum Displacement     0.001577     0.001800     YES
 RMS     Displacement     0.000408     0.001200     YES
 Predicted change in Energy=-1.102188D-07
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.099          -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.1096         -DE/DX =   -0.0001              !
 ! R3    R(1,4)                  1.1021         -DE/DX =    0.0                 !
 ! R4    R(1,5)                  1.4565         -DE/DX =    0.0                 !
 ! R5    R(5,6)                  1.0148         -DE/DX =    0.0                 !
 ! R6    R(5,7)                  1.3961         -DE/DX =    0.0                 !
 ! R7    R(7,8)                  1.415          -DE/DX =    0.0001              !
 ! R8    R(7,9)                  1.4178         -DE/DX =   -0.0001              !
 ! R9    R(8,10)                 1.403          -DE/DX =   -0.0001              !
 ! R10   R(8,11)                 1.0901         -DE/DX =    0.0                 !
 ! R11   R(9,12)                 1.3971         -DE/DX =    0.0001              !
 ! R12   R(9,13)                 1.0939         -DE/DX =    0.0                 !
 ! R13   R(10,14)                1.4022         -DE/DX =    0.0001              !
 ! R14   R(10,15)                1.0926         -DE/DX =    0.0                 !
 ! R15   R(12,14)                1.4068         -DE/DX =   -0.0001              !
 ! R16   R(12,16)                1.0925         -DE/DX =    0.0                 !
 ! R17   R(14,17)                1.0913         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              109.0554         -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              108.0248         -DE/DX =    0.0                 !
 ! A3    A(2,1,5)              108.5606         -DE/DX =    0.0                 !
 ! A4    A(3,1,4)              107.8945         -DE/DX =    0.0                 !
 ! A5    A(3,1,5)              113.2031         -DE/DX =    0.0                 !
 ! A6    A(4,1,5)              109.9771         -DE/DX =    0.0                 !
 ! A7    A(1,5,6)              114.0345         -DE/DX =    0.0                 !
 ! A8    A(1,5,7)              120.9187         -DE/DX =   -0.0001              !
 ! A9    A(6,5,7)              113.5067         -DE/DX =    0.0                 !
 ! A10   A(5,7,8)              122.179          -DE/DX =   -0.0001              !
 ! A11   A(5,7,9)              119.3734         -DE/DX =    0.0                 !
 ! A12   A(8,7,9)              118.4208         -DE/DX =    0.0                 !
 ! A13   A(7,8,10)             120.216          -DE/DX =    0.0                 !
 ! A14   A(7,8,11)             120.1039         -DE/DX =    0.0                 !
 ! A15   A(10,8,11)            119.68           -DE/DX =    0.0                 !
 ! A16   A(7,9,12)             120.7339         -DE/DX =    0.0                 !
 ! A17   A(7,9,13)             119.0025         -DE/DX =    0.0                 !
 ! A18   A(12,9,13)            120.2627         -DE/DX =    0.0                 !
 ! A19   A(8,10,14)            121.1104         -DE/DX =    0.0                 !
 ! A20   A(8,10,15)            118.8902         -DE/DX =    0.0                 !
 ! A21   A(14,10,15)           119.9983         -DE/DX =    0.0                 !
 ! A22   A(9,12,14)            120.6892         -DE/DX =    0.0                 !
 ! A23   A(9,12,16)            119.2127         -DE/DX =    0.0                 !
 ! A24   A(14,12,16)           120.0981         -DE/DX =    0.0                 !
 ! A25   A(10,14,12)           118.8271         -DE/DX =    0.0                 !
 ! A26   A(10,14,17)           120.6305         -DE/DX =    0.0                 !
 ! A27   A(12,14,17)           120.5422         -DE/DX =    0.0                 !
 ! D1    D(2,1,5,6)            -33.7679         -DE/DX =    0.0                 !
 ! D2    D(2,1,5,7)           -174.6776         -DE/DX =    0.0                 !
 ! D3    D(3,1,5,6)             87.473          -DE/DX =    0.0                 !
 ! D4    D(3,1,5,7)            -53.4367         -DE/DX =    0.0                 !
 ! D5    D(4,1,5,6)           -151.7608         -DE/DX =    0.0                 !
 ! D6    D(4,1,5,7)             67.3295         -DE/DX =    0.0                 !
 ! D7    D(1,5,7,8)            -17.6407         -DE/DX =    0.0                 !
 ! D8    D(1,5,7,9)            164.2709         -DE/DX =    0.0                 !
 ! D9    D(6,5,7,8)           -158.7387         -DE/DX =    0.0                 !
 ! D10   D(6,5,7,9)             23.173          -DE/DX =    0.0                 !
 ! D11   D(5,7,8,10)          -177.493          -DE/DX =    0.0                 !
 ! D12   D(5,7,8,11)             2.4501         -DE/DX =    0.0                 !
 ! D13   D(9,7,8,10)             0.6129         -DE/DX =    0.0                 !
 ! D14   D(9,7,8,11)          -179.4441         -DE/DX =    0.0                 !
 ! D15   D(5,7,9,12)           177.7972         -DE/DX =    0.0                 !
 ! D16   D(5,7,9,13)            -1.8535         -DE/DX =    0.0                 !
 ! D17   D(8,7,9,12)            -0.3631         -DE/DX =    0.0                 !
 ! D18   D(8,7,9,13)           179.9862         -DE/DX =    0.0                 !
 ! D19   D(7,8,10,14)           -0.4868         -DE/DX =    0.0                 !
 ! D20   D(7,8,10,15)          179.91           -DE/DX =    0.0                 !
 ! D21   D(11,8,10,14)         179.5699         -DE/DX =    0.0                 !
 ! D22   D(11,8,10,15)          -0.0333         -DE/DX =    0.0                 !
 ! D23   D(7,9,12,14)           -0.023          -DE/DX =    0.0                 !
 ! D24   D(7,9,12,16)          179.8767         -DE/DX =    0.0                 !
 ! D25   D(13,9,12,14)         179.6233         -DE/DX =    0.0                 !
 ! D26   D(13,9,12,16)          -0.477          -DE/DX =    0.0                 !
 ! D27   D(8,10,14,12)           0.0924         -DE/DX =    0.0                 !
 ! D28   D(8,10,14,17)        -179.7354         -DE/DX =    0.0                 !
 ! D29   D(15,10,14,12)        179.6913         -DE/DX =    0.0                 !
 ! D30   D(15,10,14,17)         -0.1365         -DE/DX =    0.0                 !
 ! D31   D(9,12,14,10)           0.1625         -DE/DX =    0.0                 !
 ! D32   D(9,12,14,17)         179.9905         -DE/DX =    0.0                 !
 ! D33   D(16,12,14,10)       -179.7363         -DE/DX =    0.0                 !
 ! D34   D(16,12,14,17)          0.0917         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom    4       0.615 Angstoms.
 Leave Link  103 at Thu Mar 17 13:14:06 2016, MaxMem=  1048576000 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          6           0       -1.564184    0.817403   -0.513322
      2          1           0       -0.949249   -0.060930   -0.272213
      3          1           0       -2.331886    0.950076    0.276766
      4          1           0       -2.086593    0.617661   -1.462973
      5          7           0       -0.687242    1.970953   -0.660861
      6          1           0        0.121731    1.956202   -0.048289
      7          6           0       -1.211213    3.249492   -0.860629
      8          6           0       -2.542868    3.459454   -1.290521
      9          6           0       -0.378311    4.380388   -0.667330
     10          6           0       -3.011089    4.760346   -1.528765
     11          1           0       -3.209785    2.610115   -1.439059
     12          6           0       -0.859816    5.670500   -0.903469
     13          1           0        0.652778    4.229059   -0.334899
     14          6           0       -2.181826    5.874965   -1.338738
     15          1           0       -4.042740    4.897386   -1.861568
     16          1           0       -0.197058    6.524401   -0.744556
     17          1           0       -2.555480    6.883712   -1.522306
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  H    1.098975   0.000000
     3  H    1.109599   1.798665   0.000000
     4  H    1.102108   1.780995   1.788116   0.000000
     5  N    1.456527   2.085244   2.150858   2.105460   0.000000
     6  H    2.086966   2.294768   2.671739   2.944438   1.014840
     7  C    2.481989   3.372500   2.799444   2.838246   1.396108
     8  C    2.922720   3.996208   2.966122   2.883351   2.460784
     9  C    3.758307   4.495263   4.058917   4.208252   2.429168
    10  C    4.321048   5.392106   4.270763   4.245098   3.732859
    11  H    2.603614   3.688635   2.543716   2.287358   2.716127
    12  C    4.919440   5.766781   5.083536   5.229646   3.711507
    13  H    4.072610   4.579785   4.475945   4.671070   2.645931
    14  C    5.161562   6.155613   5.185258   5.259634   4.234927
    15  H    4.960572   6.056454   4.804243   4.722440   4.611407
    16  H    5.873016   6.644959   6.055880   6.243079   4.580521
    17  H    6.229030   7.236764   6.204409   6.283850   5.326125
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.027125   0.000000
     8  C    3.301969   1.414990   0.000000
     9  C    2.551456   1.417750   2.433474   0.000000
    10  C    4.457532   2.443079   1.402965   2.796062   0.000000
    11  H    3.668903   2.176620   1.090055   3.427343   2.161254
    12  C    3.935832   2.446751   2.805565   1.397139   2.418129
    13  H    2.351603   2.170347   3.423107   1.093871   3.889923
    14  C    4.725287   2.839680   2.442820   2.436641   1.402199
    15  H    5.411226   3.425635   2.154845   3.888642   1.092631
    16  H    4.631938   3.430307   3.898050   2.153046   3.412571
    17  H    5.798322   3.930957   3.432117   3.426030   2.171706
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.895531   0.000000
    13  H    4.331229   2.165401   0.000000
    14  C    3.424326   1.406761   3.428072   0.000000
    15  H    2.470615   3.412720   4.982496   2.166105   0.000000
    16  H    4.988035   1.092542   2.481659   2.171203   4.322517
    17  H    4.324197   2.174883   4.330131   1.091277   2.504502
                   16         17
    16  H    0.000000
    17  H    2.509213   0.000000
 Stoichiometry    C7H9N
 Framework group  C1[X(C7H9N)]
 Deg. of freedom    45
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.71D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.838544    0.367793    0.114931
      2          1           0       -3.815123   -0.134383    0.071801
      3          1           0       -2.725960    0.856637    1.104662
      4          1           0       -2.826008    1.155880   -0.655396
      5          7           0       -1.799392   -0.614701   -0.161366
      6          1           0       -2.009452   -1.546238    0.182166
      7          6           0       -0.448350   -0.276682   -0.063658
      8          6           0       -0.006196    1.067446   -0.059950
      9          6           0        0.523820   -1.306983   -0.005514
     10          6           0        1.365232    1.359462   -0.012803
     11          1           0       -0.730465    1.881355   -0.094689
     12          6           0        1.886089   -1.001163    0.046397
     13          1           0        0.192551   -2.349485   -0.007616
     14          6           0        2.322401    0.336217    0.041592
     15          1           0        1.682621    2.404979   -0.012388
     16          1           0        2.613833   -1.814731    0.092691
     17          1           0        3.387041    0.572357    0.082367
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.9051231      1.5045100      1.1639751
 Leave Link  202 at Thu Mar 17 13:14:06 2016, MaxMem=  1048576000 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) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (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 --  -14.02111  -9.94453  -9.94418  -9.90615  -9.90568
 Alpha  occ. eigenvalues --   -9.90284  -9.90107  -9.89683  -0.84749  -0.74941
 Alpha  occ. eigenvalues --   -0.66471  -0.65792  -0.60856  -0.53830  -0.51832
 Alpha  occ. eigenvalues --   -0.46674  -0.43462  -0.41017  -0.38657  -0.38109
 Alpha  occ. eigenvalues --   -0.36046  -0.35795  -0.34037  -0.31186  -0.30057
 Alpha  occ. eigenvalues --   -0.28468  -0.24530  -0.20473  -0.15874
 Alpha virt. eigenvalues --   -0.01409   0.00053   0.06334   0.08055   0.09408
 Alpha virt. eigenvalues --    0.12934   0.13390   0.13514   0.14429   0.15100
 Alpha virt. eigenvalues --    0.17345   0.17518   0.18931   0.23974   0.28072
 Alpha virt. eigenvalues --    0.29098   0.31250   0.33040   0.43970   0.48975
 Alpha virt. eigenvalues --    0.49500   0.50352   0.52421   0.53810   0.54163
 Alpha virt. eigenvalues --    0.54412   0.56661   0.57662   0.58333   0.58832
 Alpha virt. eigenvalues --    0.59080   0.60581   0.63382   0.65501   0.71431
 Alpha virt. eigenvalues --    0.72415   0.74486   0.78799   0.79281   0.79998
 Alpha virt. eigenvalues --    0.80788   0.82431   0.82737   0.84933   0.86803
 Alpha virt. eigenvalues --    0.89760   0.90560   0.92442   0.93269   0.97931
 Alpha virt. eigenvalues --    0.99429   1.05544   1.05712   1.13051   1.14180
 Alpha virt. eigenvalues --    1.17007   1.21985   1.22837   1.28765   1.36262
 Alpha virt. eigenvalues --    1.38600   1.40815   1.42519   1.43455   1.45832
 Alpha virt. eigenvalues --    1.52737   1.61981   1.71441   1.71826   1.78044
 Alpha virt. eigenvalues --    1.78624   1.82657   1.87337   1.90305   1.90509
 Alpha virt. eigenvalues --    1.91190   1.97961   1.99660   2.04555   2.06431
 Alpha virt. eigenvalues --    2.07387   2.10654   2.14620   2.15783   2.20346
 Alpha virt. eigenvalues --    2.23796   2.25782   2.31926   2.40326   2.43306
 Alpha virt. eigenvalues --    2.48870   2.51723   2.54696   2.58417   2.64592
 Alpha virt. eigenvalues --    2.65829   2.68534   2.78426   2.82652   3.04551
 Alpha virt. eigenvalues --    3.30983   3.88877   4.01552   4.05515   4.07260
 Alpha virt. eigenvalues --    4.18639   4.26830   4.31647   4.63004
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    4.967074   0.374694   0.364077   0.377242   0.311011  -0.040991
     2  H    0.374694   0.554529  -0.031532  -0.025698  -0.028683  -0.005362
     3  H    0.364077  -0.031532   0.612285  -0.050011  -0.051402  -0.000491
     4  H    0.377242  -0.025698  -0.050011   0.566124  -0.041031   0.004949
     5  N    0.311011  -0.028683  -0.051402  -0.041031   6.956185   0.310518
     6  H   -0.040991  -0.005362  -0.000491   0.004949   0.310518   0.438205
     7  C   -0.036892   0.003286   0.001137  -0.006850   0.308652  -0.025677
     8  C   -0.008131   0.000399   0.003688   0.003919  -0.071924   0.006550
     9  C    0.004873  -0.000167   0.000568  -0.000150  -0.063151  -0.010010
    10  C   -0.000089  -0.000002  -0.000157   0.000149   0.005280  -0.000119
    11  H    0.007284  -0.000042   0.001048   0.001055  -0.010755  -0.000087
    12  C   -0.000142   0.000003  -0.000003   0.000004   0.004765  -0.000076
    13  H   -0.000020  -0.000013   0.000023  -0.000005  -0.008146   0.007463
    14  C    0.000011   0.000000  -0.000015  -0.000004   0.000486   0.000005
    15  H   -0.000001   0.000000   0.000003  -0.000001  -0.000115   0.000004
    16  H    0.000002   0.000000   0.000000   0.000000  -0.000110  -0.000013
    17  H    0.000000   0.000000   0.000000   0.000000   0.000004   0.000000
               7          8          9         10         11         12
     1  C   -0.036892  -0.008131   0.004873  -0.000089   0.007284  -0.000142
     2  H    0.003286   0.000399  -0.000167  -0.000002  -0.000042   0.000003
     3  H    0.001137   0.003688   0.000568  -0.000157   0.001048  -0.000003
     4  H   -0.006850   0.003919  -0.000150   0.000149   0.001055   0.000004
     5  N    0.308652  -0.071924  -0.063151   0.005280  -0.010755   0.004765
     6  H   -0.025677   0.006550  -0.010010  -0.000119  -0.000087  -0.000076
     7  C    4.510729   0.528534   0.515060  -0.008133  -0.042818  -0.009153
     8  C    0.528534   5.016165  -0.056273   0.526374   0.350155  -0.040994
     9  C    0.515060  -0.056273   5.028802  -0.041831   0.005488   0.540995
    10  C   -0.008133   0.526374  -0.041831   4.867092  -0.042824  -0.023869
    11  H   -0.042818   0.350155   0.005488  -0.042824   0.608057   0.000364
    12  C   -0.009153  -0.040994   0.540995  -0.023869   0.000364   4.854619
    13  H   -0.048482   0.005666   0.347082   0.000331  -0.000173  -0.040039
    14  C   -0.034696  -0.041651  -0.042754   0.546199   0.004657   0.538441
    15  H    0.003619  -0.040966   0.000871   0.354643  -0.006034   0.004700
    16  H    0.003669   0.000782  -0.040802   0.004740   0.000015   0.354743
    17  H    0.000683   0.004721   0.004741  -0.043062  -0.000168  -0.043400
              13         14         15         16         17
     1  C   -0.000020   0.000011  -0.000001   0.000002   0.000000
     2  H   -0.000013   0.000000   0.000000   0.000000   0.000000
     3  H    0.000023  -0.000015   0.000003   0.000000   0.000000
     4  H   -0.000005  -0.000004  -0.000001   0.000000   0.000000
     5  N   -0.008146   0.000486  -0.000115  -0.000110   0.000004
     6  H    0.007463   0.000005   0.000004  -0.000013   0.000000
     7  C   -0.048482  -0.034696   0.003619   0.003669   0.000683
     8  C    0.005666  -0.041651  -0.040966   0.000782   0.004721
     9  C    0.347082  -0.042754   0.000871  -0.040802   0.004741
    10  C    0.000331   0.546199   0.354643   0.004740  -0.043062
    11  H   -0.000173   0.004657  -0.006034   0.000015  -0.000168
    12  C   -0.040039   0.538441   0.004700   0.354743  -0.043400
    13  H    0.621595   0.004824   0.000016  -0.006284  -0.000171
    14  C    0.004824   4.894036  -0.042701  -0.042652   0.358316
    15  H    0.000016  -0.042701   0.604952  -0.000196  -0.005511
    16  H   -0.006284  -0.042652  -0.000196   0.604532  -0.005416
    17  H   -0.000171   0.358316  -0.005511  -0.005416   0.606103
 Mulliken charges:
               1
     1  C   -0.320002
     2  H    0.158588
     3  H    0.150783
     4  H    0.170308
     5  N   -0.621584
     6  H    0.315133
     7  C    0.337332
     8  C   -0.187014
     9  C   -0.193342
    10  C   -0.144721
    11  H    0.124778
    12  C   -0.140958
    13  H    0.116333
    14  C   -0.142500
    15  H    0.126717
    16  H    0.126990
    17  H    0.123161
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.159676
     5  N   -0.306451
     7  C    0.337332
     8  C   -0.062236
     9  C   -0.077009
    10  C   -0.018003
    12  C   -0.013968
    14  C   -0.019339
 Electronic spatial extent (au):  <R**2>=           1022.7366
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -1.6887    Y=             -0.4365    Z=              0.6826  Tot=              1.8730
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -40.8354   YY=            -42.5988   ZZ=            -51.8182
   XY=              0.8853   XZ=             -1.2195   YZ=             -1.1046
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              4.2487   YY=              2.4854   ZZ=             -6.7341
   XY=              0.8853   XZ=             -1.2195   YZ=             -1.1046
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -13.4777  YYY=             -4.8376  ZZZ=              0.7016  XYY=             -3.6600
  XXY=             -3.3862  XXZ=              3.3048  XZZ=             -4.6245  YZZ=              0.2048
  YYZ=              0.7599  XYZ=              2.0976
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -894.5193 YYYY=           -312.9182 ZZZZ=            -61.9196 XXXY=             11.6589
 XXXZ=             -2.4777 YYYX=             11.6299 YYYZ=             -2.8657 ZZZX=             -1.6934
 ZZZY=             -0.4932 XXYY=           -200.3218 XXZZ=           -185.8231 YYZZ=            -72.3292
 XXYZ=             -5.1432 YYXZ=             -1.0002 ZZXY=             -1.2392
 N-N= 3.419984235808D+02 E-N=-1.441620070462D+03  KE= 3.237338470093D+02
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Mar 17 13:14:07 2016, MaxMem=  1048576000 cpu:         1.2
 (Enter /mnt/data/applications/G09/g09/l9999.exe)
 1\1\GINC-KIMIK2085\FOpt\RB97D\6-31G(d)\C7H9N1\IFUNES\17-Mar-2016\0\\#p
  B97D/6-31G* opt freq\\opt freq\\0,1\C,-1.5641837793,0.8174031331,-0.5
 13322495\H,-0.9492493404,-0.0609298517,-0.2722134019\H,-2.3318864082,0
 .9500763501,0.2767661804\H,-2.0865925878,0.6176612621,-1.4629725919\N,
 -0.6872417304,1.9709528963,-0.6608611814\H,0.1217312443,1.956201934,-0
 .0482889977\C,-1.2112134244,3.2494923889,-0.8606287522\C,-2.542868071,
 3.4594542412,-1.2905211895\C,-0.3783105956,4.3803876197,-0.667329753\C
 ,-3.0110889266,4.7603459094,-1.5287649494\H,-3.2097851422,2.6101149582
 ,-1.4390592495\C,-0.8598164284,5.6704997064,-0.9034688077\H,0.65277804
 2,4.2290594834,-0.3348990149\C,-2.1818264021,5.8749649787,-1.338738153
 \H,-4.0427398843,4.8973864063,-1.8615681894\H,-0.1970583619,6.52440057
 51,-0.744556241\H,-2.555479904,6.8837121889,-1.522305643\\Version=EM64
 L-G09RevD.01\State=1-A\HF=-326.6649013\RMSD=9.549e-09\RMSF=5.840e-05\D
 ipole=0.1700914,-0.5946281,0.4006356\Quadrupole=0.9179869,2.6600498,-3
 .5780367,-0.2388878,2.7955988,-1.7106484\PG=C01 [X(C7H9N1)]\\@


 I WOULD TAKE COUNSEL OF MYSELF.
 I WOULD STOP AND LOOK WITHIN
 AND LOOKING WITHIN, LOOK BACK, ALSO
 THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING
 OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION.
 I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING,
 WHETHER I HAVE BEEN WASTING, OR ENJOYING
 THE PRECIOUS MOMENTS OF LIFE.  THERE HAVE BEEN FRICTIONS,
 ANNOYANCES AND SOMETIMES WRATH,
 BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG.....
 HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED
 ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM,
 UNDERGIRDED MY SECURITY,
 OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS.....
 HAVE I BEEN TRYING TO STOP THE CLOCK
 TO HOLD THE WORLD
 IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY.....
 HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME...
 LET ME INDEED TAKE COUNSEL OF MYSELF
 AND SET MY DIRECTIONS STRAIGHT.

                          R.T. WESTON AS ADAPTED BY D. OSBORN 1967
 Leave Link 9999 at Thu Mar 17 13:14:07 2016, MaxMem=  1048576000 cpu:         0.3
 Job cpu time:       0 days  0 hours 14 minutes 19.8 seconds.
 File lengths (MBytes):  RWF=     11 Int=      0 D2E=      0 Chk=      3 Scr=      1
 Normal termination of Gaussian 09 at Thu Mar 17 13:14:07 2016.
 (Enter /mnt/data/applications/G09/g09/l1.exe)
 Link1:  Proceeding to internal job step number  2.
 -------------------------------------------------------------------
 #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB97D/6-31G(d) Freq
 -------------------------------------------------------------------
 1/10=4,29=7,30=1,38=1,40=1/1,3;
 2/12=2,40=1/2;
 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-42,116=1,140=1/1,2,3;
 4/5=101/1;
 5/5=2,98=1/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/8=1,10=1,25=1/1,2,3,16;
 1/10=4,30=1/3;
 99//99;
 Leave Link    1 at Thu Mar 17 13:14:07 2016, MaxMem=  1048576000 cpu:         0.5
 (Enter /mnt/data/applications/G09/g09/l101.exe)
 Structure from the checkpoint file:  "methylaniline.chk"
 --------
 opt freq
 --------
 Charge =  0 Multiplicity = 1
 Redundant internal coordinates found in file.
 C,0,-1.5641837793,0.8174031331,-0.513322495
 H,0,-0.9492493404,-0.0609298517,-0.2722134019
 H,0,-2.3318864082,0.9500763501,0.2767661804
 H,0,-2.0865925878,0.6176612621,-1.4629725919
 N,0,-0.6872417304,1.9709528963,-0.6608611814
 H,0,0.1217312443,1.956201934,-0.0482889977
 C,0,-1.2112134244,3.2494923889,-0.8606287522
 C,0,-2.542868071,3.4594542412,-1.2905211895
 C,0,-0.3783105956,4.3803876197,-0.667329753
 C,0,-3.0110889266,4.7603459094,-1.5287649494
 H,0,-3.2097851422,2.6101149582,-1.4390592495
 C,0,-0.8598164284,5.6704997064,-0.9034688077
 H,0,0.652778042,4.2290594834,-0.3348990149
 C,0,-2.1818264021,5.8749649787,-1.338738153
 H,0,-4.0427398843,4.8973864063,-1.8615681894
 H,0,-0.1970583619,6.5244005751,-0.744556241
 H,0,-2.555479904,6.8837121889,-1.522305643
 Recover connectivity data from disk.
 NAtoms=     17 NQM=       17 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12           1           1           1          14           1          12          12          12          12
 AtmWgt=  12.0000000   1.0078250   1.0078250   1.0078250  14.0030740   1.0078250  12.0000000  12.0000000  12.0000000  12.0000000
 NucSpn=           0           1           1           1           2           1           0           0           0           0
 AtZEff=  -3.6000000  -1.0000000  -1.0000000  -1.0000000  -4.5500000  -1.0000000  -3.6000000  -3.6000000  -3.6000000  -3.6000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   2.7928460   2.7928460   0.4037610   2.7928460   0.0000000   0.0000000   0.0000000   0.0000000
 AtZNuc=   6.0000000   1.0000000   1.0000000   1.0000000   7.0000000   1.0000000   6.0000000   6.0000000   6.0000000   6.0000000

  Atom        11          12          13          14          15          16          17
 IAtWgt=           1          12           1          12           1           1           1
 AtmWgt=   1.0078250  12.0000000   1.0078250  12.0000000   1.0078250   1.0078250   1.0078250
 NucSpn=           1           0           1           0           1           1           1
 AtZEff=  -1.0000000  -3.6000000  -1.0000000  -3.6000000  -1.0000000  -1.0000000  -1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   0.0000000   2.7928460   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   6.0000000   1.0000000   6.0000000   1.0000000   1.0000000   1.0000000
 Leave Link  101 at Thu Mar 17 13:14:07 2016, MaxMem=  1048576000 cpu:         2.9
 (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)                  1.099          calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  1.1096         calculate D2E/DX2 analytically  !
 ! R3    R(1,4)                  1.1021         calculate D2E/DX2 analytically  !
 ! R4    R(1,5)                  1.4565         calculate D2E/DX2 analytically  !
 ! R5    R(5,6)                  1.0148         calculate D2E/DX2 analytically  !
 ! R6    R(5,7)                  1.3961         calculate D2E/DX2 analytically  !
 ! R7    R(7,8)                  1.415          calculate D2E/DX2 analytically  !
 ! R8    R(7,9)                  1.4178         calculate D2E/DX2 analytically  !
 ! R9    R(8,10)                 1.403          calculate D2E/DX2 analytically  !
 ! R10   R(8,11)                 1.0901         calculate D2E/DX2 analytically  !
 ! R11   R(9,12)                 1.3971         calculate D2E/DX2 analytically  !
 ! R12   R(9,13)                 1.0939         calculate D2E/DX2 analytically  !
 ! R13   R(10,14)                1.4022         calculate D2E/DX2 analytically  !
 ! R14   R(10,15)                1.0926         calculate D2E/DX2 analytically  !
 ! R15   R(12,14)                1.4068         calculate D2E/DX2 analytically  !
 ! R16   R(12,16)                1.0925         calculate D2E/DX2 analytically  !
 ! R17   R(14,17)                1.0913         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,3)              109.0554         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,4)              108.0248         calculate D2E/DX2 analytically  !
 ! A3    A(2,1,5)              108.5606         calculate D2E/DX2 analytically  !
 ! A4    A(3,1,4)              107.8945         calculate D2E/DX2 analytically  !
 ! A5    A(3,1,5)              113.2031         calculate D2E/DX2 analytically  !
 ! A6    A(4,1,5)              109.9771         calculate D2E/DX2 analytically  !
 ! A7    A(1,5,6)              114.0345         calculate D2E/DX2 analytically  !
 ! A8    A(1,5,7)              120.9187         calculate D2E/DX2 analytically  !
 ! A9    A(6,5,7)              113.5067         calculate D2E/DX2 analytically  !
 ! A10   A(5,7,8)              122.179          calculate D2E/DX2 analytically  !
 ! A11   A(5,7,9)              119.3734         calculate D2E/DX2 analytically  !
 ! A12   A(8,7,9)              118.4208         calculate D2E/DX2 analytically  !
 ! A13   A(7,8,10)             120.216          calculate D2E/DX2 analytically  !
 ! A14   A(7,8,11)             120.1039         calculate D2E/DX2 analytically  !
 ! A15   A(10,8,11)            119.68           calculate D2E/DX2 analytically  !
 ! A16   A(7,9,12)             120.7339         calculate D2E/DX2 analytically  !
 ! A17   A(7,9,13)             119.0025         calculate D2E/DX2 analytically  !
 ! A18   A(12,9,13)            120.2627         calculate D2E/DX2 analytically  !
 ! A19   A(8,10,14)            121.1104         calculate D2E/DX2 analytically  !
 ! A20   A(8,10,15)            118.8902         calculate D2E/DX2 analytically  !
 ! A21   A(14,10,15)           119.9983         calculate D2E/DX2 analytically  !
 ! A22   A(9,12,14)            120.6892         calculate D2E/DX2 analytically  !
 ! A23   A(9,12,16)            119.2127         calculate D2E/DX2 analytically  !
 ! A24   A(14,12,16)           120.0981         calculate D2E/DX2 analytically  !
 ! A25   A(10,14,12)           118.8271         calculate D2E/DX2 analytically  !
 ! A26   A(10,14,17)           120.6305         calculate D2E/DX2 analytically  !
 ! A27   A(12,14,17)           120.5422         calculate D2E/DX2 analytically  !
 ! D1    D(2,1,5,6)            -33.7679         calculate D2E/DX2 analytically  !
 ! D2    D(2,1,5,7)           -174.6776         calculate D2E/DX2 analytically  !
 ! D3    D(3,1,5,6)             87.473          calculate D2E/DX2 analytically  !
 ! D4    D(3,1,5,7)            -53.4367         calculate D2E/DX2 analytically  !
 ! D5    D(4,1,5,6)           -151.7608         calculate D2E/DX2 analytically  !
 ! D6    D(4,1,5,7)             67.3295         calculate D2E/DX2 analytically  !
 ! D7    D(1,5,7,8)            -17.6407         calculate D2E/DX2 analytically  !
 ! D8    D(1,5,7,9)            164.2709         calculate D2E/DX2 analytically  !
 ! D9    D(6,5,7,8)           -158.7387         calculate D2E/DX2 analytically  !
 ! D10   D(6,5,7,9)             23.173          calculate D2E/DX2 analytically  !
 ! D11   D(5,7,8,10)          -177.493          calculate D2E/DX2 analytically  !
 ! D12   D(5,7,8,11)             2.4501         calculate D2E/DX2 analytically  !
 ! D13   D(9,7,8,10)             0.6129         calculate D2E/DX2 analytically  !
 ! D14   D(9,7,8,11)          -179.4441         calculate D2E/DX2 analytically  !
 ! D15   D(5,7,9,12)           177.7972         calculate D2E/DX2 analytically  !
 ! D16   D(5,7,9,13)            -1.8535         calculate D2E/DX2 analytically  !
 ! D17   D(8,7,9,12)            -0.3631         calculate D2E/DX2 analytically  !
 ! D18   D(8,7,9,13)           179.9862         calculate D2E/DX2 analytically  !
 ! D19   D(7,8,10,14)           -0.4868         calculate D2E/DX2 analytically  !
 ! D20   D(7,8,10,15)          179.91           calculate D2E/DX2 analytically  !
 ! D21   D(11,8,10,14)         179.5699         calculate D2E/DX2 analytically  !
 ! D22   D(11,8,10,15)          -0.0333         calculate D2E/DX2 analytically  !
 ! D23   D(7,9,12,14)           -0.023          calculate D2E/DX2 analytically  !
 ! D24   D(7,9,12,16)          179.8767         calculate D2E/DX2 analytically  !
 ! D25   D(13,9,12,14)         179.6233         calculate D2E/DX2 analytically  !
 ! D26   D(13,9,12,16)          -0.477          calculate D2E/DX2 analytically  !
 ! D27   D(8,10,14,12)           0.0924         calculate D2E/DX2 analytically  !
 ! D28   D(8,10,14,17)        -179.7354         calculate D2E/DX2 analytically  !
 ! D29   D(15,10,14,12)        179.6913         calculate D2E/DX2 analytically  !
 ! D30   D(15,10,14,17)         -0.1365         calculate D2E/DX2 analytically  !
 ! D31   D(9,12,14,10)           0.1625         calculate D2E/DX2 analytically  !
 ! D32   D(9,12,14,17)         179.9905         calculate D2E/DX2 analytically  !
 ! D33   D(16,12,14,10)       -179.7363         calculate D2E/DX2 analytically  !
 ! D34   D(16,12,14,17)          0.0917         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
 Number of steps in this run=      2 maximum allowed number of steps=      2.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar 17 13:14:07 2016, MaxMem=  1048576000 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          6           0       -1.564184    0.817403   -0.513322
      2          1           0       -0.949249   -0.060930   -0.272213
      3          1           0       -2.331886    0.950076    0.276766
      4          1           0       -2.086593    0.617661   -1.462973
      5          7           0       -0.687242    1.970953   -0.660861
      6          1           0        0.121731    1.956202   -0.048289
      7          6           0       -1.211213    3.249492   -0.860629
      8          6           0       -2.542868    3.459454   -1.290521
      9          6           0       -0.378311    4.380388   -0.667330
     10          6           0       -3.011089    4.760346   -1.528765
     11          1           0       -3.209785    2.610115   -1.439059
     12          6           0       -0.859816    5.670500   -0.903469
     13          1           0        0.652778    4.229059   -0.334899
     14          6           0       -2.181826    5.874965   -1.338738
     15          1           0       -4.042740    4.897386   -1.861568
     16          1           0       -0.197058    6.524401   -0.744556
     17          1           0       -2.555480    6.883712   -1.522306
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  H    1.098975   0.000000
     3  H    1.109599   1.798665   0.000000
     4  H    1.102108   1.780995   1.788116   0.000000
     5  N    1.456527   2.085244   2.150858   2.105460   0.000000
     6  H    2.086966   2.294768   2.671739   2.944438   1.014840
     7  C    2.481989   3.372500   2.799444   2.838246   1.396108
     8  C    2.922720   3.996208   2.966122   2.883351   2.460784
     9  C    3.758307   4.495263   4.058917   4.208252   2.429168
    10  C    4.321048   5.392106   4.270763   4.245098   3.732859
    11  H    2.603614   3.688635   2.543716   2.287358   2.716127
    12  C    4.919440   5.766781   5.083536   5.229646   3.711507
    13  H    4.072610   4.579785   4.475945   4.671070   2.645931
    14  C    5.161562   6.155613   5.185258   5.259634   4.234927
    15  H    4.960572   6.056454   4.804243   4.722440   4.611407
    16  H    5.873016   6.644959   6.055880   6.243079   4.580521
    17  H    6.229030   7.236764   6.204409   6.283850   5.326125
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.027125   0.000000
     8  C    3.301969   1.414990   0.000000
     9  C    2.551456   1.417750   2.433474   0.000000
    10  C    4.457532   2.443079   1.402965   2.796062   0.000000
    11  H    3.668903   2.176620   1.090055   3.427343   2.161254
    12  C    3.935832   2.446751   2.805565   1.397139   2.418129
    13  H    2.351603   2.170347   3.423107   1.093871   3.889923
    14  C    4.725287   2.839680   2.442820   2.436641   1.402199
    15  H    5.411226   3.425635   2.154845   3.888642   1.092631
    16  H    4.631938   3.430307   3.898050   2.153046   3.412571
    17  H    5.798322   3.930957   3.432117   3.426030   2.171706
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.895531   0.000000
    13  H    4.331229   2.165401   0.000000
    14  C    3.424326   1.406761   3.428072   0.000000
    15  H    2.470615   3.412720   4.982496   2.166105   0.000000
    16  H    4.988035   1.092542   2.481659   2.171203   4.322517
    17  H    4.324197   2.174883   4.330131   1.091277   2.504502
                   16         17
    16  H    0.000000
    17  H    2.509213   0.000000
 Stoichiometry    C7H9N
 Framework group  C1[X(C7H9N)]
 Deg. of freedom    45
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.42D-15
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.838544    0.367793    0.114931
      2          1           0       -3.815123   -0.134383    0.071801
      3          1           0       -2.725960    0.856637    1.104662
      4          1           0       -2.826008    1.155880   -0.655396
      5          7           0       -1.799392   -0.614701   -0.161366
      6          1           0       -2.009452   -1.546238    0.182166
      7          6           0       -0.448350   -0.276682   -0.063658
      8          6           0       -0.006196    1.067446   -0.059950
      9          6           0        0.523820   -1.306983   -0.005514
     10          6           0        1.365232    1.359462   -0.012803
     11          1           0       -0.730465    1.881355   -0.094689
     12          6           0        1.886089   -1.001163    0.046397
     13          1           0        0.192551   -2.349485   -0.007616
     14          6           0        2.322401    0.336217    0.041592
     15          1           0        1.682621    2.404979   -0.012388
     16          1           0        2.613833   -1.814731    0.092691
     17          1           0        3.387041    0.572357    0.082367
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.9051231      1.5045100      1.1639751
 Leave Link  202 at Thu Mar 17 13:14:08 2016, MaxMem=  1048576000 cpu:         0.0
 (Enter /mnt/data/applications/G09/g09/l301.exe)
 Standard basis: 6-31G(d) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   138 symmetry adapted cartesian basis functions of A   symmetry.
 There are   138 symmetry adapted basis functions of A   symmetry.
   138 basis functions,   260 primitive gaussians,   138 cartesian basis functions
    29 alpha electrons       29 beta electrons
       nuclear repulsion energy       342.0165903226 Hartrees.
 IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX=  0.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121
 NAtoms=   17 NActive=   17 NUniq=   17 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=       -0.0181667418 Hartrees.
 Nuclear repulsion after empirical dispersion term =      341.9984235808 Hartrees.
 Leave Link  301 at Thu Mar 17 13:14:08 2016, MaxMem=  1048576000 cpu:         0.6
 (Enter /mnt/data/applications/G09/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   138 RedAO= T EigKep=  4.91D-04  NBF=   138
 NBsUse=   138 1.00D-06 EigRej= -1.00D+00 NBFU=   138
 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=   138   138   138   138   138 MxSgAt=    17 MxSgA2=    17.
 Leave Link  302 at Thu Mar 17 13:14:08 2016, MaxMem=  1048576000 cpu:         2.5
 (Enter /mnt/data/applications/G09/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar 17 13:14:08 2016, MaxMem=  1048576000 cpu:         0.3
 (Enter /mnt/data/applications/G09/g09/l401.exe)
 Initial guess from the checkpoint file:  "methylaniline.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.
 Leave Link  401 at Thu Mar 17 13:14:09 2016, MaxMem=  1048576000 cpu:         1.3
 (Enter /mnt/data/applications/G09/g09/l502.exe)
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 Keep J ints in memory in canonical form, NReq=47419012.
 IVT=       77836 IEndB=       77836 NGot=  1048576000 MDV=  1002499729
 LenX=  1002499729 LenY=  1002480244
 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=   9591 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.

 Cycle   1  Pass 1  IDiag  1:
 E= -326.664901270132    
 DIIS: error= 2.38D-08 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -326.664901270132     IErMin= 1 ErrMin= 2.38D-08
 ErrMax= 2.38D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-14 BMatP= 9.72D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=7.02D-09 MaxDP=2.14D-07              OVMax= 4.82D-07

 SCF Done:  E(RB97D) =  -326.664901270     A.U. after    1 cycles
            NFock=  1  Conv=0.70D-08     -V/T= 2.0091
 KE= 3.237338467859D+02 PE=-1.441620070238D+03 EE= 4.492228986015D+02
 Leave Link  502 at Thu Mar 17 13:14:10 2016, MaxMem=  1048576000 cpu:        10.3
 (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   138
 NBasis=   138 NAE=    29 NBE=    29 NFC=     0 NFV=     0
 NROrb=    138 NOA=    29 NOB=    29 NVA=   109 NVB=   109
 Leave Link  801 at Thu Mar 17 13:14:10 2016, MaxMem=  1048576000 cpu:         0.2
 (Enter /mnt/data/applications/G09/g09/l1101.exe)
 Using compressed storage, NAtomX=    17.
 Will process     18 centers per pass.
 R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient.
 Leave Link 1101 at Thu Mar 17 13:14:10 2016, MaxMem=  1048576000 cpu:         1.4
 (Enter /mnt/data/applications/G09/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Mar 17 13:14:10 2016, MaxMem=  1048576000 cpu:         0.3
 (Enter /mnt/data/applications/G09/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    17.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1048575760.
 G2DrvN: will do    18 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3507 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3507 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 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
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Mar 17 13:14:25 2016, MaxMem=  1048576000 cpu:       113.8
 (Enter /mnt/data/applications/G09/g09/l1002.exe)
 Minotr:  Closed shell wavefunction.
          IDoAtm=11111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          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=    1048575688 using IRadAn=       2.
 Generate precomputed XC quadrature information.
 Keep J ints in memory in canonical form, NReq=47346428.
 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=   9591 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
          Solving linear equations simultaneously, MaxMat=       0.
          There are    54 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     51 vectors produced by pass  0 Test12= 5.85D-15 1.85D-09 XBig12= 2.33D+02 1.13D+01.
 AX will form    51 AO Fock derivatives at one time.
     51 vectors produced by pass  1 Test12= 5.85D-15 1.85D-09 XBig12= 5.64D+01 1.66D+00.
     51 vectors produced by pass  2 Test12= 5.85D-15 1.85D-09 XBig12= 4.49D-01 1.37D-01.
     51 vectors produced by pass  3 Test12= 5.85D-15 1.85D-09 XBig12= 2.12D-04 2.00D-03.
     45 vectors produced by pass  4 Test12= 5.85D-15 1.85D-09 XBig12= 3.06D-08 1.98D-05.
      3 vectors produced by pass  5 Test12= 5.85D-15 1.85D-09 XBig12= 4.92D-12 1.97D-07.
      1 vectors produced by pass  6 Test12= 5.85D-15 1.85D-09 XBig12= 8.42D-16 3.41D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   253 with    54 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000       79.08 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Mar 17 13:14:37 2016, MaxMem=  1048576000 cpu:        99.5
 (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) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (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 --  -14.02111  -9.94453  -9.94418  -9.90615  -9.90568
 Alpha  occ. eigenvalues --   -9.90284  -9.90107  -9.89683  -0.84749  -0.74941
 Alpha  occ. eigenvalues --   -0.66471  -0.65792  -0.60856  -0.53830  -0.51832
 Alpha  occ. eigenvalues --   -0.46674  -0.43462  -0.41017  -0.38657  -0.38109
 Alpha  occ. eigenvalues --   -0.36046  -0.35795  -0.34037  -0.31186  -0.30057
 Alpha  occ. eigenvalues --   -0.28468  -0.24530  -0.20473  -0.15874
 Alpha virt. eigenvalues --   -0.01409   0.00053   0.06334   0.08055   0.09408
 Alpha virt. eigenvalues --    0.12934   0.13390   0.13514   0.14429   0.15100
 Alpha virt. eigenvalues --    0.17345   0.17518   0.18931   0.23974   0.28072
 Alpha virt. eigenvalues --    0.29098   0.31250   0.33040   0.43970   0.48975
 Alpha virt. eigenvalues --    0.49500   0.50352   0.52421   0.53810   0.54163
 Alpha virt. eigenvalues --    0.54412   0.56661   0.57662   0.58333   0.58832
 Alpha virt. eigenvalues --    0.59080   0.60581   0.63382   0.65501   0.71431
 Alpha virt. eigenvalues --    0.72415   0.74486   0.78799   0.79281   0.79998
 Alpha virt. eigenvalues --    0.80788   0.82431   0.82737   0.84933   0.86803
 Alpha virt. eigenvalues --    0.89760   0.90560   0.92442   0.93269   0.97931
 Alpha virt. eigenvalues --    0.99429   1.05544   1.05712   1.13051   1.14180
 Alpha virt. eigenvalues --    1.17007   1.21985   1.22837   1.28765   1.36262
 Alpha virt. eigenvalues --    1.38600   1.40815   1.42519   1.43455   1.45832
 Alpha virt. eigenvalues --    1.52737   1.61981   1.71441   1.71826   1.78044
 Alpha virt. eigenvalues --    1.78624   1.82657   1.87337   1.90305   1.90509
 Alpha virt. eigenvalues --    1.91190   1.97961   1.99660   2.04555   2.06431
 Alpha virt. eigenvalues --    2.07387   2.10654   2.14620   2.15783   2.20346
 Alpha virt. eigenvalues --    2.23796   2.25782   2.31926   2.40326   2.43306
 Alpha virt. eigenvalues --    2.48870   2.51723   2.54696   2.58417   2.64592
 Alpha virt. eigenvalues --    2.65829   2.68534   2.78426   2.82652   3.04551
 Alpha virt. eigenvalues --    3.30983   3.88877   4.01552   4.05515   4.07260
 Alpha virt. eigenvalues --    4.18639   4.26830   4.31647   4.63004
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    4.967073   0.374694   0.364077   0.377242   0.311011  -0.040991
     2  H    0.374694   0.554530  -0.031532  -0.025698  -0.028683  -0.005362
     3  H    0.364077  -0.031532   0.612285  -0.050011  -0.051402  -0.000491
     4  H    0.377242  -0.025698  -0.050011   0.566125  -0.041031   0.004949
     5  N    0.311011  -0.028683  -0.051402  -0.041031   6.956186   0.310518
     6  H   -0.040991  -0.005362  -0.000491   0.004949   0.310518   0.438205
     7  C   -0.036892   0.003286   0.001137  -0.006850   0.308652  -0.025677
     8  C   -0.008131   0.000399   0.003688   0.003919  -0.071924   0.006550
     9  C    0.004873  -0.000167   0.000568  -0.000150  -0.063151  -0.010010
    10  C   -0.000089  -0.000002  -0.000157   0.000149   0.005280  -0.000119
    11  H    0.007284  -0.000042   0.001048   0.001055  -0.010755  -0.000087
    12  C   -0.000142   0.000003  -0.000003   0.000004   0.004765  -0.000076
    13  H   -0.000020  -0.000013   0.000023  -0.000005  -0.008146   0.007463
    14  C    0.000011   0.000000  -0.000015  -0.000004   0.000486   0.000005
    15  H   -0.000001   0.000000   0.000003  -0.000001  -0.000115   0.000004
    16  H    0.000002   0.000000   0.000000   0.000000  -0.000110  -0.000013
    17  H    0.000000   0.000000   0.000000   0.000000   0.000004   0.000000
               7          8          9         10         11         12
     1  C   -0.036892  -0.008131   0.004873  -0.000089   0.007284  -0.000142
     2  H    0.003286   0.000399  -0.000167  -0.000002  -0.000042   0.000003
     3  H    0.001137   0.003688   0.000568  -0.000157   0.001048  -0.000003
     4  H   -0.006850   0.003919  -0.000150   0.000149   0.001055   0.000004
     5  N    0.308652  -0.071924  -0.063151   0.005280  -0.010755   0.004765
     6  H   -0.025677   0.006550  -0.010010  -0.000119  -0.000087  -0.000076
     7  C    4.510729   0.528534   0.515060  -0.008133  -0.042818  -0.009153
     8  C    0.528534   5.016164  -0.056273   0.526374   0.350155  -0.040994
     9  C    0.515060  -0.056273   5.028800  -0.041831   0.005488   0.540995
    10  C   -0.008133   0.526374  -0.041831   4.867094  -0.042824  -0.023869
    11  H   -0.042818   0.350155   0.005488  -0.042824   0.608057   0.000364
    12  C   -0.009153  -0.040994   0.540995  -0.023869   0.000364   4.854620
    13  H   -0.048482   0.005666   0.347082   0.000331  -0.000173  -0.040039
    14  C   -0.034696  -0.041651  -0.042754   0.546199   0.004657   0.538441
    15  H    0.003619  -0.040966   0.000871   0.354643  -0.006034   0.004700
    16  H    0.003669   0.000782  -0.040802   0.004740   0.000015   0.354743
    17  H    0.000683   0.004721   0.004741  -0.043062  -0.000168  -0.043400
              13         14         15         16         17
     1  C   -0.000020   0.000011  -0.000001   0.000002   0.000000
     2  H   -0.000013   0.000000   0.000000   0.000000   0.000000
     3  H    0.000023  -0.000015   0.000003   0.000000   0.000000
     4  H   -0.000005  -0.000004  -0.000001   0.000000   0.000000
     5  N   -0.008146   0.000486  -0.000115  -0.000110   0.000004
     6  H    0.007463   0.000005   0.000004  -0.000013   0.000000
     7  C   -0.048482  -0.034696   0.003619   0.003669   0.000683
     8  C    0.005666  -0.041651  -0.040966   0.000782   0.004721
     9  C    0.347082  -0.042754   0.000871  -0.040802   0.004741
    10  C    0.000331   0.546199   0.354643   0.004740  -0.043062
    11  H   -0.000173   0.004657  -0.006034   0.000015  -0.000168
    12  C   -0.040039   0.538441   0.004700   0.354743  -0.043400
    13  H    0.621595   0.004824   0.000016  -0.006284  -0.000171
    14  C    0.004824   4.894036  -0.042701  -0.042652   0.358316
    15  H    0.000016  -0.042701   0.604951  -0.000196  -0.005511
    16  H   -0.006284  -0.042652  -0.000196   0.604532  -0.005416
    17  H   -0.000171   0.358316  -0.005511  -0.005416   0.606103
 Mulliken charges:
               1
     1  C   -0.320001
     2  H    0.158587
     3  H    0.150783
     4  H    0.170307
     5  N   -0.621585
     6  H    0.315133
     7  C    0.337332
     8  C   -0.187014
     9  C   -0.193340
    10  C   -0.144722
    11  H    0.124778
    12  C   -0.140958
    13  H    0.116332
    14  C   -0.142501
    15  H    0.126718
    16  H    0.126990
    17  H    0.123161
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.159676
     5  N   -0.306452
     7  C    0.337332
     8  C   -0.062236
     9  C   -0.077008
    10  C   -0.018004
    12  C   -0.013969
    14  C   -0.019340
 APT charges:
               1
     1  C    0.430307
     2  H   -0.022112
     3  H   -0.083433
     4  H   -0.025959
     5  N   -0.700550
     6  H    0.134212
     7  C    0.509085
     8  C   -0.166119
     9  C   -0.153772
    10  C    0.110065
    11  H    0.018688
    12  C    0.102360
    13  H   -0.000997
    14  C   -0.157482
    15  H    0.000420
    16  H    0.000577
    17  H    0.004712
 Sum of APT charges =   0.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.298803
     5  N   -0.566338
     7  C    0.509085
     8  C   -0.147431
     9  C   -0.154769
    10  C    0.110485
    12  C    0.102937
    14  C   -0.152771
 Electronic spatial extent (au):  <R**2>=           1022.7366
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -1.6887    Y=             -0.4365    Z=              0.6826  Tot=              1.8730
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -40.8355   YY=            -42.5988   ZZ=            -51.8182
   XY=              0.8853   XZ=             -1.2195   YZ=             -1.1046
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              4.2487   YY=              2.4854   ZZ=             -6.7341
   XY=              0.8853   XZ=             -1.2195   YZ=             -1.1046
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -13.4778  YYY=             -4.8376  ZZZ=              0.7016  XYY=             -3.6600
  XXY=             -3.3862  XXZ=              3.3048  XZZ=             -4.6245  YZZ=              0.2048
  YYZ=              0.7599  XYZ=              2.0976
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -894.5196 YYYY=           -312.9182 ZZZZ=            -61.9196 XXXY=             11.6589
 XXXZ=             -2.4777 YYYX=             11.6299 YYYZ=             -2.8657 ZZZX=             -1.6934
 ZZZY=             -0.4932 XXYY=           -200.3218 XXZZ=           -185.8231 YYZZ=            -72.3292
 XXYZ=             -5.1432 YYXZ=             -1.0002 ZZXY=             -1.2392
 N-N= 3.419984235808D+02 E-N=-1.441620067628D+03  KE= 3.237338467859D+02
  Exact polarizability: 115.538   1.167  86.713   0.879  -0.698  34.988
 Approx polarizability: 216.653   7.391 176.459   5.641  -1.014  56.733
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Mar 17 13:14:38 2016, MaxMem=  1048576000 cpu:         1.3
 (Enter /mnt/data/applications/G09/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian.
 Leave Link  701 at Thu Mar 17 13:14:38 2016, MaxMem=  1048576000 cpu:         1.7
 (Enter /mnt/data/applications/G09/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar 17 13:14:38 2016, MaxMem=  1048576000 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=    100527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100527 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 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
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar 17 13:15:01 2016, MaxMem=  1048576000 cpu:       185.3
 (Enter /mnt/data/applications/G09/g09/l716.exe)
 Dipole        =-6.64385405D-01-1.71726524D-01 2.68569917D-01
 Polarizability= 1.15538398D+02 1.16673799D+00 8.67127205D+01
                 8.78682521D-01-6.98218044D-01 3.49884810D+01
 Full mass-weighted force constant matrix:
 Low frequencies ---  -11.3029   -0.0007   -0.0006    0.0007   10.3509   15.1585
 Low frequencies ---  100.6801  177.4070  248.0392
 Diagonal vibrational polarizability:
       18.8702527       5.2607860      16.7905583
 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 --    100.6668               177.3966               248.0241
 Red. masses --      2.9217                 1.4081                 1.8700
 Frc consts  --      0.0174                 0.0261                 0.0678
 IR Inten    --      1.9782                 1.4432                 1.1245
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03  -0.04   0.25     0.06   0.06  -0.01     0.01   0.03   0.01
     2   1     0.03  -0.04   0.36     0.05   0.03   0.51    -0.04   0.17  -0.49
     3   1     0.25  -0.24   0.32     0.37   0.45  -0.24    -0.31  -0.19   0.16
     4   1    -0.16   0.12   0.40    -0.21  -0.23  -0.32     0.42   0.19   0.19
     5   7    -0.01   0.03  -0.17    -0.01  -0.03   0.06    -0.01  -0.03   0.15
     6   1     0.04  -0.03  -0.28    -0.01   0.03   0.20     0.00   0.04   0.34
     7   6     0.00   0.01  -0.13     0.00  -0.03  -0.04     0.00  -0.02  -0.04
     8   6     0.01   0.01  -0.17    -0.02  -0.02  -0.05     0.00  -0.02  -0.12
     9   6    -0.02   0.01  -0.01     0.01  -0.02  -0.09     0.01  -0.01  -0.13
    10   6     0.00   0.00  -0.04    -0.03   0.00   0.03    -0.01   0.00  -0.02
    11   1     0.02   0.01  -0.29    -0.04  -0.04  -0.07     0.00  -0.01  -0.13
    12   6    -0.02   0.00   0.12     0.01   0.01  -0.01     0.01   0.01  -0.01
    13   1    -0.02   0.01   0.02     0.03  -0.03  -0.13     0.03  -0.01  -0.20
    14   6    -0.01   0.00   0.12    -0.02   0.02   0.08    -0.01   0.01   0.12
    15   1     0.01   0.00  -0.06    -0.05   0.01   0.07    -0.03   0.00  -0.01
    16   1    -0.03   0.00   0.23     0.02   0.02  -0.02     0.01   0.01   0.00
    17   1    -0.01  -0.01   0.23    -0.03   0.04   0.16    -0.02   0.03   0.27
                      4                      5                      6
                      A                      A                      A
 Frequencies --    250.7448               403.1806               409.0156
 Red. masses --      2.7685                 2.2840                 2.9985
 Frc consts  --      0.1026                 0.2188                 0.2955
 IR Inten    --      3.5592                54.0882                10.0558
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.19   0.17   0.02    -0.12   0.07   0.00    -0.06   0.03   0.00
     2   1     0.06   0.45  -0.14    -0.06  -0.05  -0.01    -0.02  -0.04   0.04
     3   1     0.28  -0.03   0.10    -0.20   0.07   0.01    -0.08   0.06  -0.01
     4   1     0.47   0.30   0.16    -0.23   0.08   0.01    -0.13   0.02  -0.02
     5   7    -0.03  -0.05  -0.11    -0.03   0.13   0.06    -0.01   0.07   0.03
     6   1    -0.14   0.02   0.01    -0.22  -0.10  -0.72    -0.10  -0.05  -0.36
     7   6    -0.01  -0.12   0.01     0.01  -0.10   0.04     0.01  -0.04   0.02
     8   6    -0.08  -0.10   0.06     0.01  -0.11  -0.09     0.00  -0.04   0.19
     9   6     0.04  -0.07   0.07     0.08  -0.07   0.06     0.04  -0.04  -0.21
    10   6    -0.12   0.01   0.00    -0.03  -0.02   0.04     0.00  -0.01  -0.21
    11   1    -0.11  -0.13   0.10    -0.02  -0.14  -0.23    -0.03  -0.06   0.34
    12   6     0.03   0.04   0.01     0.09   0.03  -0.08     0.03   0.02   0.20
    13   1     0.11  -0.09   0.10     0.17  -0.10   0.13     0.09  -0.05  -0.39
    14   6    -0.06   0.07  -0.06     0.04   0.04   0.03     0.02   0.02   0.01
    15   1    -0.20   0.03  -0.01    -0.11   0.01   0.07    -0.03   0.00  -0.45
    16   1     0.09   0.10   0.02     0.13   0.06  -0.17     0.04   0.03   0.40
    17   1    -0.07   0.13  -0.14     0.03   0.09   0.07     0.01   0.04   0.01
                      7                      8                      9
                      A                      A                      A
 Frequencies --    470.1931               508.2592               595.9305
 Red. masses --      2.8636                 2.8104                 2.2422
 Frc consts  --      0.3730                 0.4278                 0.4692
 IR Inten    --     58.2838                 9.5479                41.1449
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.16  -0.05  -0.03     0.00   0.00   0.00    -0.07   0.03   0.01
     2   1     0.19  -0.09  -0.06    -0.03   0.04   0.06     0.05  -0.22  -0.03
     3   1     0.09  -0.03  -0.03     0.11  -0.04   0.00    -0.22  -0.02   0.06
     4   1     0.15  -0.04  -0.03    -0.03   0.02   0.02    -0.28   0.06   0.05
     5   7     0.18   0.06   0.09    -0.04  -0.04  -0.13     0.07   0.12  -0.07
     6   1     0.08  -0.22  -0.76    -0.04   0.06   0.18     0.14   0.37   0.67
     7   6     0.07   0.04   0.07    -0.03   0.01   0.27     0.14  -0.01   0.01
     8   6    -0.06   0.09  -0.02     0.01   0.00   0.03     0.00   0.00   0.00
     9   6    -0.05  -0.05   0.00     0.00   0.03   0.03     0.05  -0.15   0.01
    10   6    -0.08   0.04  -0.04     0.03  -0.01  -0.13    -0.05   0.07   0.00
    11   1    -0.11   0.04  -0.13     0.04   0.01  -0.36    -0.13  -0.11   0.00
    12   6    -0.09  -0.07  -0.04     0.01   0.01  -0.12     0.03  -0.08   0.01
    13   1    -0.17  -0.01  -0.06     0.02   0.02  -0.38    -0.02  -0.13  -0.07
    14   6    -0.16  -0.04   0.05     0.02   0.01   0.18    -0.13  -0.01  -0.01
    15   1     0.02   0.01  -0.12     0.03  -0.01  -0.48     0.01   0.05   0.01
    16   1    -0.04  -0.03  -0.10     0.01  -0.01  -0.49     0.16   0.04  -0.02
    17   1    -0.16  -0.05   0.07     0.02   0.00   0.14    -0.14   0.01  -0.03
                     10                     11                     12
                      A                      A                      A
 Frequencies --    616.7943               682.2739               734.7077
 Red. masses --      6.3425                 2.1664                 1.7220
 Frc consts  --      1.4217                 0.5942                 0.5477
 IR Inten    --      0.2793                14.5577                53.2354
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.04   0.01     0.01   0.00   0.00     0.00   0.00   0.00
     2   1    -0.02   0.02  -0.01     0.00   0.01  -0.01     0.00  -0.01  -0.03
     3   1    -0.04   0.03   0.01     0.02  -0.02   0.01    -0.03   0.01   0.00
     4   1    -0.03   0.05   0.02     0.00   0.01   0.01     0.01  -0.01   0.00
     5   7     0.01   0.03  -0.01     0.00  -0.01   0.00     0.00   0.01   0.04
     6   1     0.04   0.04   0.03    -0.02  -0.01  -0.03     0.04  -0.01   0.01
     7   6    -0.02   0.13   0.00    -0.01   0.00   0.13     0.01   0.00  -0.19
     8   6    -0.27   0.14  -0.01     0.00   0.00  -0.09     0.00   0.00   0.07
     9   6     0.20   0.23   0.00     0.00   0.00  -0.09     0.00   0.00   0.08
    10   6    -0.21  -0.29  -0.01    -0.01   0.00   0.17     0.00  -0.01   0.02
    11   1    -0.16   0.24   0.00     0.02   0.00  -0.56     0.00  -0.01  -0.11
    12   6     0.31  -0.19   0.02    -0.01   0.01   0.17     0.00   0.00   0.01
    13   1     0.04   0.27  -0.01     0.02   0.00  -0.53     0.01   0.00  -0.10
    14   6     0.01  -0.13   0.00     0.01   0.00  -0.13     0.00   0.00   0.12
    15   1    -0.05  -0.34   0.00     0.00   0.00  -0.10     0.01  -0.01  -0.47
    16   1     0.21  -0.28   0.01     0.00   0.00  -0.10     0.02  -0.01  -0.45
    17   1    -0.08   0.31  -0.01     0.03  -0.01  -0.53     0.03  -0.01  -0.70
                     13                     14                     15
                      A                      A                      A
 Frequencies --    790.5209               794.6020               836.8422
 Red. masses --      1.5976                 2.2151                 1.5054
 Frc consts  --      0.5882                 0.8240                 0.6212
 IR Inten    --      1.1572                 1.2899                 7.4700
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.01   0.00    -0.06   0.02   0.01    -0.01   0.00   0.00
     2   1    -0.10   0.14   0.00    -0.17   0.24   0.06    -0.01   0.02  -0.02
     3   1     0.04   0.03  -0.01     0.08   0.05  -0.02    -0.01   0.01   0.00
     4   1     0.07   0.00  -0.01     0.12   0.00  -0.02     0.01   0.00   0.00
     5   7    -0.05  -0.06   0.00    -0.09  -0.10   0.00    -0.01   0.00   0.03
     6   1    -0.06  -0.08  -0.06    -0.12  -0.18  -0.25     0.02  -0.02  -0.01
     7   6     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00  -0.10
     8   6     0.01   0.08   0.09     0.02   0.13  -0.08     0.00   0.01   0.11
     9   6     0.04  -0.04  -0.08     0.05  -0.07   0.06     0.00  -0.01   0.11
    10   6     0.03   0.08   0.05     0.06   0.14  -0.03     0.00   0.01  -0.01
    11   1     0.01   0.06  -0.58    -0.03   0.12   0.50     0.02   0.00  -0.52
    12   6     0.05  -0.06  -0.05     0.08  -0.10   0.05     0.01  -0.01   0.00
    13   1    -0.01  -0.03   0.56     0.02  -0.06  -0.40     0.02  -0.01  -0.57
    14   6    -0.05  -0.01   0.00    -0.08  -0.02   0.01     0.00   0.00  -0.10
    15   1     0.15   0.05  -0.32     0.23   0.09   0.24     0.01   0.01   0.05
    16   1     0.10   0.00   0.33     0.21  -0.01  -0.26     0.02   0.00  -0.04
    17   1    -0.04  -0.03   0.00    -0.06  -0.05  -0.08    -0.03   0.01   0.60
                     16                     17                     18
                      A                      A                      A
 Frequencies --    911.2353               939.4179               979.4864
 Red. masses --      1.3097                 1.1938                 5.8543
 Frc consts  --      0.6408                 0.6207                 3.3092
 IR Inten    --      0.0022                 0.1365                 2.3824
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.02  -0.01
     2   1     0.00   0.00   0.01     0.00   0.00   0.01     0.03  -0.03   0.01
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.06  -0.07   0.01
     4   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.02   0.03
     5   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.02   0.00
     6   1     0.00   0.00  -0.01     0.00   0.00   0.01    -0.05   0.07   0.09
     7   6     0.00   0.00   0.00     0.00   0.00  -0.01    -0.01   0.00   0.00
     8   6     0.00   0.00  -0.06     0.00   0.00  -0.03    -0.24   0.31  -0.01
     9   6     0.00   0.00   0.06     0.00   0.00  -0.03    -0.08  -0.38   0.00
    10   6     0.00   0.00   0.10     0.00   0.00   0.07    -0.01  -0.10   0.00
    11   1    -0.01   0.00   0.31    -0.01   0.00   0.27    -0.13   0.42  -0.01
    12   6     0.00   0.00  -0.10     0.00   0.00   0.07    -0.05   0.08   0.00
    13   1     0.01   0.00  -0.37     0.00   0.00   0.27     0.06  -0.44   0.03
    14   6     0.00   0.00   0.00     0.00   0.00  -0.07     0.34   0.08   0.01
    15   1     0.02  -0.01  -0.60     0.02  -0.01  -0.56     0.04  -0.10   0.01
    16   1    -0.02   0.01   0.62     0.02  -0.01  -0.54     0.00   0.10   0.00
    17   1     0.00   0.00   0.02    -0.02   0.01   0.49     0.35   0.09   0.00
                     19                     20                     21
                      A                      A                      A
 Frequencies --   1022.0569              1059.0611              1079.5879
 Red. masses --      2.5453                 2.3450                 1.5923
 Frc consts  --      1.5665                 1.5497                 1.0934
 IR Inten    --      1.3708                 9.8608                 4.9558
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.08  -0.04  -0.02     0.18  -0.10  -0.07     0.03   0.04  -0.02
     2   1     0.14  -0.16  -0.03     0.32  -0.38   0.00     0.15  -0.19  -0.01
     3   1     0.01  -0.09   0.01     0.07  -0.27   0.04    -0.09  -0.08   0.06
     4   1    -0.06   0.00   0.02    -0.18   0.04   0.06    -0.22   0.11   0.05
     5   7    -0.04   0.05   0.02    -0.14   0.11   0.04     0.00  -0.01   0.01
     6   1    -0.11   0.08   0.04    -0.34   0.19   0.11    -0.17   0.03   0.03
     7   6    -0.06   0.00   0.00    -0.13  -0.02   0.00     0.01  -0.07   0.00
     8   6    -0.04  -0.06   0.00     0.04   0.02   0.00    -0.11   0.03   0.00
     9   6    -0.08   0.02   0.00     0.01  -0.02   0.00     0.08   0.07   0.00
    10   6    -0.01   0.19   0.00     0.04  -0.02   0.00     0.03   0.08   0.00
    11   1    -0.21  -0.21   0.00     0.22   0.19   0.01    -0.34  -0.17  -0.01
    12   6     0.09  -0.20   0.01     0.06   0.02   0.00    -0.05   0.04   0.00
    13   1    -0.42   0.12  -0.01     0.17  -0.08   0.00     0.41  -0.02   0.01
    14   6     0.15   0.05   0.00    -0.09  -0.01   0.00     0.02  -0.09   0.00
    15   1    -0.39   0.32  -0.02     0.26  -0.09   0.01     0.20   0.04   0.01
    16   1    -0.15  -0.43   0.00     0.29   0.23   0.01    -0.23  -0.12   0.00
    17   1     0.16   0.13   0.01    -0.12   0.09   0.00     0.13  -0.58   0.01
                     22                     23                     24
                      A                      A                      A
 Frequencies --   1128.5757              1147.3023              1159.6324
 Red. masses --      1.3195                 1.0952                 1.5767
 Frc consts  --      0.9902                 0.8494                 1.2492
 IR Inten    --     18.2369                 0.7609                 7.0920
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06  -0.02   0.13    -0.01  -0.03  -0.01     0.03   0.14   0.01
     2   1     0.12  -0.11  -0.29    -0.07   0.09   0.05     0.29  -0.37  -0.06
     3   1    -0.47   0.50  -0.06     0.12  -0.05  -0.02    -0.37   0.00   0.12
     4   1     0.26  -0.44  -0.30     0.07   0.01   0.03    -0.43   0.13   0.00
     5   7    -0.04   0.03  -0.06     0.00   0.02   0.01     0.03  -0.14  -0.01
     6   1     0.06   0.00  -0.05     0.04   0.02   0.01    -0.20  -0.11  -0.06
     7   6    -0.02   0.00   0.01    -0.01   0.03   0.00     0.02  -0.04   0.00
     8   6    -0.01   0.00   0.00     0.00  -0.01   0.00     0.02   0.03   0.00
     9   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.01   0.00
    10   6     0.00   0.01   0.00    -0.03   0.01   0.00    -0.01  -0.02   0.00
    11   1    -0.02   0.00  -0.01     0.07   0.06   0.00     0.14   0.14   0.01
    12   6     0.01   0.01   0.00     0.03   0.02   0.00     0.02   0.01   0.00
    13   1     0.05  -0.02  -0.01    -0.20   0.06   0.00    -0.44   0.14  -0.01
    14   6     0.00  -0.01   0.00     0.01  -0.05   0.00     0.01   0.01   0.00
    15   1     0.01   0.01   0.00    -0.43   0.13  -0.02    -0.03  -0.01   0.00
    16   1     0.07   0.06   0.00     0.40   0.35   0.01     0.20   0.17   0.00
    17   1     0.03  -0.11   0.00     0.14  -0.63   0.02     0.00   0.03   0.00
                     25                     26                     27
                      A                      A                      A
 Frequencies --   1183.4833              1281.6398              1334.0270
 Red. masses --      1.1575                 2.5570                 1.5937
 Frc consts  --      0.9552                 2.4747                 1.6710
 IR Inten    --      8.9317                62.9407                31.4338
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.02   0.00     0.04  -0.10   0.00     0.06   0.01  -0.01
     2   1     0.06  -0.09  -0.01    -0.11   0.17   0.02     0.03   0.04   0.00
     3   1    -0.07   0.00   0.02    -0.02   0.05  -0.05    -0.14  -0.02   0.03
     4   1    -0.06   0.01  -0.01     0.05  -0.08   0.01    -0.19   0.04   0.01
     5   7     0.00  -0.02   0.00    -0.13   0.03   0.00    -0.08  -0.04   0.01
     6   1    -0.01  -0.02   0.00    -0.61   0.14   0.00    -0.08  -0.07  -0.06
     7   6    -0.02   0.00   0.00     0.25  -0.09   0.00     0.07   0.15   0.00
     8   6     0.06   0.04   0.00     0.07   0.09   0.00     0.05   0.02   0.00
     9   6     0.04  -0.01   0.00     0.02   0.03   0.00     0.00  -0.01   0.00
    10   6    -0.05   0.01   0.00    -0.09  -0.03   0.00     0.04  -0.05   0.00
    11   1     0.42   0.36   0.01    -0.01   0.01  -0.01    -0.46  -0.44  -0.01
    12   6    -0.02  -0.03   0.00    -0.01   0.09   0.00    -0.06  -0.03   0.00
    13   1     0.42  -0.13   0.01    -0.45   0.20  -0.02     0.33  -0.11   0.01
    14   6    -0.02  -0.01   0.00     0.01  -0.04   0.00     0.01  -0.03   0.00
    15   1    -0.54   0.16  -0.02    -0.11  -0.03   0.00    -0.43   0.09  -0.02
    16   1    -0.27  -0.25   0.00    -0.35  -0.20  -0.01     0.20   0.20   0.00
    17   1    -0.01  -0.04   0.00    -0.01  -0.01   0.00    -0.05   0.24  -0.01
                     28                     29                     30
                      A                      A                      A
 Frequencies --   1356.6799              1438.5636              1451.5478
 Red. masses --      3.8541                 1.5645                 1.3463
 Frc consts  --      4.1795                 1.9076                 1.6713
 IR Inten    --     21.8142                 9.2831                 0.5952
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04   0.00  -0.01     0.08  -0.01  -0.03     0.05  -0.08   0.00
     2   1     0.07  -0.06  -0.01    -0.12   0.34   0.18    -0.26   0.52  -0.03
     3   1    -0.09  -0.01   0.03    -0.40  -0.03   0.04    -0.29   0.29  -0.13
     4   1    -0.10   0.01  -0.01    -0.34   0.08   0.05    -0.41   0.15   0.21
     5   7    -0.08  -0.02   0.01    -0.04  -0.01   0.01     0.06   0.00  -0.01
     6   1    -0.10  -0.04  -0.07     0.43  -0.13  -0.03    -0.24   0.09   0.04
     7   6     0.05   0.19   0.00    -0.01   0.06   0.01    -0.01  -0.04   0.00
     8   6    -0.13  -0.13   0.00     0.07  -0.01   0.00    -0.07  -0.03   0.00
     9   6     0.25  -0.08   0.01    -0.06  -0.04   0.00     0.00   0.04   0.00
    10   6     0.12  -0.08   0.01    -0.11   0.00   0.00     0.05   0.02   0.00
    11   1     0.22   0.17   0.00    -0.01  -0.09   0.00     0.17   0.19   0.01
    12   6    -0.12  -0.07   0.00     0.10   0.04   0.00    -0.05  -0.05   0.00
    13   1    -0.47   0.14  -0.02     0.05  -0.09   0.00     0.09   0.01   0.00
    14   6    -0.07   0.25  -0.01     0.00   0.03   0.00     0.01   0.00   0.00
    15   1     0.06  -0.07   0.01     0.27  -0.13   0.01    -0.01   0.05   0.00
    16   1    -0.26  -0.20  -0.01    -0.18  -0.22   0.00     0.16   0.14   0.00
    17   1     0.09  -0.51   0.01     0.08  -0.32   0.01    -0.02   0.14   0.00
                     31                     32                     33
                      A                      A                      A
 Frequencies --   1467.2831              1501.2049              1510.7658
 Red. masses --      1.0743                 1.4725                 1.3451
 Frc consts  --      1.3627                 1.9551                 1.8088
 IR Inten    --     11.5969                13.9204                 0.0483
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00  -0.05     0.04   0.03  -0.01     0.00  -0.04  -0.02
     2   1     0.01  -0.09   0.71    -0.09   0.26   0.02     0.08  -0.17   0.01
     3   1    -0.49  -0.07   0.07    -0.11  -0.39   0.20    -0.02   0.49  -0.25
     4   1     0.46   0.07   0.05    -0.23  -0.26  -0.30     0.06   0.41   0.43
     5   7     0.00   0.01  -0.01    -0.03   0.04   0.00     0.00   0.00   0.00
     6   1    -0.02   0.02   0.00     0.45  -0.08   0.00     0.21  -0.05   0.00
     7   6     0.01  -0.01   0.00    -0.04  -0.07   0.01    -0.07  -0.02   0.00
     8   6    -0.03  -0.01   0.00    -0.04   0.02   0.00     0.01   0.04   0.00
     9   6     0.00   0.01   0.00     0.09  -0.02   0.00     0.05  -0.04   0.00
    10   6     0.01   0.01   0.00     0.08   0.01   0.00     0.07  -0.02   0.00
    11   1     0.04   0.05  -0.02    -0.02   0.05   0.00    -0.17  -0.11   0.00
    12   6    -0.02  -0.01   0.00    -0.02   0.06   0.00     0.04   0.08   0.00
    13   1     0.02   0.01   0.00    -0.30   0.10  -0.01    -0.25   0.04  -0.01
    14   6     0.01  -0.01   0.00    -0.02  -0.09   0.00    -0.05  -0.04   0.00
    15   1     0.00   0.02   0.00    -0.23   0.12  -0.01    -0.23   0.07  -0.01
    16   1     0.06   0.06   0.00    -0.11   0.01   0.00    -0.20  -0.13  -0.01
    17   1    -0.01   0.08   0.00    -0.10   0.26  -0.01    -0.08   0.05   0.00
                     34                     35                     36
                      A                      A                      A
 Frequencies --   1525.7604              1595.9865              1625.0235
 Red. masses --      1.7880                 4.2255                 5.3362
 Frc consts  --      2.4524                 6.3414                 8.3024
 IR Inten    --    102.6823                 3.9584               115.1753
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00  -0.02    -0.01   0.00   0.02     0.01  -0.01   0.00
     2   1     0.13  -0.21  -0.13     0.00  -0.02  -0.02    -0.04   0.09   0.04
     3   1     0.15   0.20  -0.12     0.02   0.00   0.01    -0.11   0.06  -0.03
     4   1    -0.04   0.23   0.20     0.04  -0.05  -0.04    -0.03   0.01   0.04
     5   7    -0.13   0.01   0.01     0.06  -0.05   0.00     0.06   0.01  -0.01
     6   1     0.61  -0.19  -0.06    -0.60   0.10  -0.02    -0.11   0.07   0.06
     7   6     0.12  -0.01   0.01    -0.04   0.29  -0.01    -0.24  -0.04  -0.01
     8   6    -0.04  -0.06   0.00    -0.05  -0.19   0.00     0.25   0.12   0.01
     9   6     0.02   0.03   0.00     0.07  -0.13   0.01     0.31  -0.02   0.01
    10   6    -0.07   0.07   0.00    -0.10   0.15  -0.01    -0.26   0.02  -0.01
    11   1     0.26   0.21   0.01     0.28   0.09   0.01    -0.25  -0.33   0.00
    12   6    -0.09  -0.04   0.00     0.04   0.17   0.00    -0.24  -0.11  -0.01
    13   1     0.06   0.03   0.00    -0.16  -0.06   0.00    -0.36   0.20  -0.02
    14   6     0.08  -0.06   0.00     0.06  -0.27   0.01     0.13   0.01   0.01
    15   1     0.21  -0.01   0.01     0.23   0.07   0.01     0.27  -0.15   0.01
    16   1     0.17   0.20   0.00    -0.21  -0.04  -0.01     0.17   0.27   0.00
    17   1     0.03   0.20   0.00    -0.07   0.33  -0.01     0.13   0.06   0.00
                     37                     38                     39
                      A                      A                      A
 Frequencies --   2894.9676              2996.1212              3062.5982
 Red. masses --      1.0524                 1.0862                 1.1022
 Frc consts  --      5.1967                 5.7449                 6.0908
 IR Inten    --    100.5406                46.1093                26.4896
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.04  -0.05     0.03  -0.03   0.08    -0.07  -0.06   0.01
     2   1    -0.22  -0.11  -0.02    -0.31  -0.16   0.00     0.80   0.42   0.04
     3   1     0.11   0.39   0.84    -0.04  -0.14  -0.27     0.00   0.03   0.11
     4   1     0.00   0.18  -0.20     0.03   0.63  -0.62     0.00   0.27  -0.28
     5   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00  -0.01   0.00     0.00   0.00   0.01    -0.01  -0.01   0.01
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.01  -0.01   0.00     0.01  -0.01   0.00     0.02  -0.02   0.00
    12   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    14   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     40                     41                     42
                      A                      A                      A
 Frequencies --   3093.7456              3108.3314              3115.5594
 Red. masses --      1.0867                 1.0865                 1.0927
 Frc consts  --      6.1284                 6.1849                 6.2493
 IR Inten    --     18.9215                 0.7637                44.1923
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   1     0.00   0.00   0.00    -0.01  -0.01   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00  -0.01   0.01     0.00   0.00   0.00
     5   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   6     0.00   0.00   0.00    -0.01   0.01   0.00     0.01  -0.01   0.00
     9   6    -0.02  -0.07   0.00     0.01   0.02   0.00     0.01   0.03   0.00
    10   6     0.00  -0.01   0.00    -0.02  -0.06   0.00     0.01   0.04   0.00
    11   1     0.01  -0.02   0.00     0.14  -0.16   0.01    -0.09   0.10   0.00
    12   6    -0.02   0.03   0.00    -0.02   0.02   0.00    -0.05   0.05   0.00
    13   1     0.26   0.85   0.00    -0.08  -0.25   0.00    -0.10  -0.33   0.00
    14   6     0.01   0.00   0.00     0.04   0.01   0.00     0.02   0.00   0.00
    15   1     0.02   0.08   0.00     0.23   0.74   0.00    -0.14  -0.45   0.00
    16   1     0.28  -0.32   0.02     0.17  -0.19   0.01     0.51  -0.57   0.03
    17   1    -0.11  -0.03   0.00    -0.45  -0.10  -0.02    -0.22  -0.04  -0.01
                     43                     44                     45
                      A                      A                      A
 Frequencies --   3133.5796              3142.7062              3517.6928
 Red. masses --      1.0950                 1.0943                 1.0760
 Frc consts  --      6.3349                 6.3679                 7.8448
 IR Inten    --     44.9598                14.1239                 7.3727
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   1     0.01   0.01   0.00    -0.01  -0.01   0.00     0.01   0.00   0.00
     3   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
     4   1     0.00   0.01  -0.01     0.00  -0.02   0.02     0.00   0.01  -0.01
     5   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.07   0.02
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.22   0.92  -0.33
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   6     0.02  -0.03   0.00    -0.05   0.06   0.00     0.00   0.00   0.00
     9   6    -0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   6     0.00   0.02   0.00     0.01   0.03   0.00     0.00   0.00   0.00
    11   1    -0.28   0.32  -0.01     0.58  -0.65   0.03     0.00   0.00   0.00
    12   6     0.02  -0.03   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
    13   1     0.03   0.10   0.00     0.01   0.04   0.00     0.00   0.00   0.00
    14   6     0.07   0.02   0.00     0.03   0.00   0.00     0.00   0.00   0.00
    15   1    -0.05  -0.19   0.00    -0.10  -0.34   0.00     0.00   0.00   0.00
    16   1    -0.25   0.28  -0.02    -0.09   0.10  -0.01     0.00   0.00   0.00
    17   1    -0.77  -0.17  -0.03    -0.30  -0.06  -0.01     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  1 and mass   1.00783
 Atom     3 has atomic number  1 and mass   1.00783
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  7 and mass  14.00307
 Atom     6 has atomic number  1 and mass   1.00783
 Atom     7 has atomic number  6 and mass  12.00000
 Atom     8 has atomic number  6 and mass  12.00000
 Atom     9 has atomic number  6 and mass  12.00000
 Atom    10 has atomic number  6 and mass  12.00000
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  6 and mass  12.00000
 Atom    13 has atomic number  1 and mass   1.00783
 Atom    14 has atomic number  6 and mass  12.00000
 Atom    15 has atomic number  1 and mass   1.00783
 Atom    16 has atomic number  1 and mass   1.00783
 Atom    17 has atomic number  1 and mass   1.00783
 Molecular mass:   107.07350 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --   367.929851199.554131550.49818
           X            0.99993  -0.01114  -0.00375
           Y            0.01113   0.99993  -0.00401
           Z            0.00379   0.00396   0.99998
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Rotational temperatures (Kelvin)      0.23541     0.07221     0.05586
 Rotational constants (GHZ):           4.90512     1.50451     1.16398
 Zero-point vibrational energy     373131.9 (Joules/Mol)
                                   89.18065 (Kcal/Mol)
 Warning -- explicit consideration of  10 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:    144.84   255.23   356.85   360.77   580.09
          (Kelvin)            588.48   676.50   731.27   857.41   887.43
                              981.64  1057.08  1137.38  1143.25  1204.03
                             1311.06  1351.61  1409.26  1470.51  1523.75
                             1553.28  1623.77  1650.71  1668.45  1702.77
                             1843.99  1919.36  1951.96  2069.77  2088.45
                             2111.09  2159.90  2173.65  2195.23  2296.27
                             2338.04  4165.21  4310.74  4406.39  4451.20
                             4472.19  4482.59  4508.52  4521.65  5061.17
 
 Zero-point correction=                           0.142118 (Hartree/Particle)
 Thermal correction to Energy=                    0.149468
 Thermal correction to Enthalpy=                  0.150412
 Thermal correction to Gibbs Free Energy=         0.110744
 Sum of electronic and zero-point Energies=           -326.522783
 Sum of electronic and thermal Energies=              -326.515433
 Sum of electronic and thermal Enthalpies=            -326.514489
 Sum of electronic and thermal Free Energies=         -326.554157
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                   93.793             28.597             83.489
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             39.922
 Rotational               0.889              2.981             28.017
 Vibrational             92.015             22.635             15.550
 Vibration     1          0.604              1.949              3.441
 Vibration     2          0.628              1.870              2.356
 Vibration     3          0.662              1.766              1.745
 Vibration     4          0.663              1.762              1.725
 Vibration     5          0.769              1.463              0.951
 Vibration     6          0.773              1.451              0.930
 Vibration     7          0.827              1.316              0.737
 Vibration     8          0.863              1.232              0.638
 Vibration     9          0.954              1.040              0.457
 Vibration    10          0.976              0.996              0.422
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.115194D-50        -50.938571       -117.290394
 Total V=0       0.269914D+15         14.431225         33.229123
 Vib (Bot)       0.893257D-64        -64.049024       -147.478327
 Vib (Bot)    1  0.203842D+01          0.309294          0.712175
 Vib (Bot)    2  0.113322D+01          0.054315          0.125066
 Vib (Bot)    3  0.787641D+00         -0.103672         -0.238713
 Vib (Bot)    4  0.778093D+00         -0.108969         -0.250909
 Vib (Bot)    5  0.441044D+00         -0.355518         -0.818610
 Vib (Bot)    6  0.432875D+00         -0.363638         -0.837307
 Vib (Bot)    7  0.358676D+00         -0.445298         -1.025337
 Vib (Bot)    8  0.320987D+00         -0.493513         -1.136355
 Vib (Bot)    9  0.251614D+00         -0.599265         -1.379859
 Vib (Bot)   10  0.237900D+00         -0.623606         -1.435906
 Vib (V=0)       0.209301D+02          1.320772          3.041190
 Vib (V=0)    1  0.259885D+01          0.414781          0.955067
 Vib (V=0)    2  0.173863D+01          0.240206          0.553095
 Vib (V=0)    3  0.143294D+01          0.156228          0.359729
 Vib (V=0)    4  0.142489D+01          0.153783          0.354097
 Vib (V=0)    5  0.116672D+01          0.066968          0.154199
 Vib (V=0)    6  0.116135D+01          0.064962          0.149581
 Vib (V=0)    7  0.111534D+01          0.047409          0.109163
 Vib (V=0)    8  0.109417D+01          0.039083          0.089992
 Vib (V=0)    9  0.105974D+01          0.025200          0.058024
 Vib (V=0)   10  0.105371D+01          0.022722          0.052319
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.435490D+08          7.638978         17.589397
 Rotational      0.296125D+06          5.471474         12.598536
 
                                                               opt freq
                                                             IR Spectrum
 
     3           333333 2   2                                             11111111 11 1  111111 1                                    
     5           111100 9   8                                             65555444 33 2  111100 09 99 877 7 6 65  5 444    22 1  1   
     1           431096 9   9                                             29210653 53 8  864285 27 31 399 3 8 19  0 700    54 7  0   
     8           346843 6   5                                             56611729 74 2  307909 29 91 751 5 2 76  8 093    18 7  1   
 
     X           XXXXXX X   X                                             XXX XXXX XX X  XXXXXX XX X  XXX X X XX  X XXX    XX X  X   
                 XXX XX X   X                                             X X XX X XX X  X  X X           X X  X  X XXX              
                  XX XX X   X                                             X X      XX X     X             X X  X    X X              
                  XX  X X   X                                             X X      XX X                   X    X    X X              
                  XX  X X   X                                             X X       X X                   X    X    X X              
                  XX    X   X                                             X X         X                   X    X    X X              
                  XX    X   X                                             X X         X                   X    X    X X              
                  XX    X   X                                             X X         X                   X         X X              
                            X                                             X X         X                   X         X X              
                            X                                             X X         X                             X                
                            X                                             X X         X                                              
                            X                                             X X                                                        
                            X                                             X X                                                        
                            X                                             X X                                                        
                            X                                             X X                                                        
                            X                                             X X                                                        
                            X                                             X X                                                        
                                                                          X X                                                        
                                                                          X                                                          
                                                                          X                                                          
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000102018   -0.000044085    0.000030598
      2        1          -0.000003113    0.000028591   -0.000004017
      3        1           0.000049428    0.000003645   -0.000036727
      4        1           0.000018698    0.000005754    0.000010236
      5        7           0.000037552    0.000010213    0.000037518
      6        1          -0.000011354   -0.000000046   -0.000021262
      7        6           0.000133426    0.000082522    0.000026572
      8        6          -0.000109341    0.000108778   -0.000020482
      9        6          -0.000015689   -0.000163254   -0.000011370
     10        6          -0.000017597   -0.000155371   -0.000017361
     11        1           0.000017689   -0.000026402   -0.000003850
     12        6          -0.000137348    0.000072702   -0.000024001
     13        1          -0.000002510    0.000027583    0.000003058
     14        6           0.000137654    0.000051658    0.000037254
     15        1          -0.000004409    0.000013161    0.000005037
     16        1           0.000022990   -0.000008220   -0.000005971
     17        1          -0.000014058   -0.000007230   -0.000005232
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000163254 RMS     0.000058392
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Mar 17 13:15:02 2016, MaxMem=  1048576000 cpu:         0.3
 (Enter /mnt/data/applications/G09/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000098964 RMS     0.000027815
 Search for a local minimum.
 Step number   1 out of a maximum of    2
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---    0.00243   0.00617   0.00799   0.01457   0.01574
     Eigenvalues ---    0.01617   0.01987   0.02058   0.02342   0.02559
     Eigenvalues ---    0.02593   0.02784   0.06141   0.06295   0.10364
     Eigenvalues ---    0.11064   0.11592   0.11842   0.12017   0.12521
     Eigenvalues ---    0.12893   0.16299   0.17308   0.17998   0.18461
     Eigenvalues ---    0.19197   0.20979   0.25802   0.29797   0.31718
     Eigenvalues ---    0.32371   0.32886   0.33837   0.34100   0.34233
     Eigenvalues ---    0.34536   0.34936   0.35605   0.36157   0.39365
     Eigenvalues ---    0.43403   0.44194   0.44411   0.46837   0.49285
 Angle between quadratic step and forces=  65.32 degrees.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00040637 RMS(Int)=  0.00000012
 Iteration  2 RMS(Cart)=  0.00000013 RMS(Int)=  0.00000002
 ITry= 1 IFail=0 DXMaxC= 1.34D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.07676  -0.00003   0.00000  -0.00008  -0.00008   2.07668
    R2        2.09684  -0.00006   0.00000  -0.00023  -0.00023   2.09660
    R3        2.08268  -0.00002   0.00000  -0.00005  -0.00005   2.08263
    R4        2.75244   0.00003   0.00000   0.00013   0.00013   2.75257
    R5        1.91777  -0.00002   0.00000  -0.00008  -0.00008   1.91769
    R6        2.63826  -0.00001   0.00000  -0.00004  -0.00004   2.63822
    R7        2.67394   0.00007   0.00000   0.00034   0.00034   2.67428
    R8        2.67916  -0.00010   0.00000  -0.00038  -0.00038   2.67878
    R9        2.65122  -0.00009   0.00000  -0.00035  -0.00035   2.65087
   R10        2.05990   0.00001   0.00000   0.00002   0.00002   2.05993
   R11        2.64021   0.00006   0.00000   0.00029   0.00029   2.64050
   R12        2.06712   0.00000   0.00000  -0.00002  -0.00002   2.06710
   R13        2.64977   0.00007   0.00000   0.00032   0.00032   2.65009
   R14        2.06477   0.00000   0.00000   0.00001   0.00001   2.06478
   R15        2.65839  -0.00008   0.00000  -0.00034  -0.00034   2.65805
   R16        2.06461   0.00001   0.00000   0.00003   0.00003   2.06463
   R17        2.06221   0.00000   0.00000   0.00000   0.00000   2.06221
    A1        1.90338   0.00001   0.00000   0.00010   0.00010   1.90347
    A2        1.88539   0.00001   0.00000   0.00003   0.00003   1.88542
    A3        1.89474  -0.00002   0.00000  -0.00014  -0.00014   1.89460
    A4        1.88311   0.00002   0.00000   0.00019   0.00019   1.88330
    A5        1.97577  -0.00001   0.00000  -0.00016  -0.00016   1.97561
    A6        1.91946  -0.00001   0.00000  -0.00001  -0.00001   1.91945
    A7        1.99028   0.00002   0.00000   0.00023   0.00023   1.99050
    A8        2.11043  -0.00005   0.00000  -0.00004  -0.00004   2.11039
    A9        1.98107   0.00002   0.00000   0.00022   0.00022   1.98128
   A10        2.13243  -0.00006   0.00000  -0.00029  -0.00029   2.13214
   A11        2.08346   0.00004   0.00000   0.00028   0.00028   2.08374
   A12        2.06683   0.00001   0.00000   0.00002   0.00002   2.06685
   A13        2.09817   0.00001   0.00000   0.00004   0.00004   2.09821
   A14        2.09621  -0.00003   0.00000  -0.00029  -0.00029   2.09592
   A15        2.08881   0.00003   0.00000   0.00025   0.00025   2.08906
   A16        2.10720  -0.00001   0.00000  -0.00006  -0.00006   2.10714
   A17        2.07699   0.00003   0.00000   0.00034   0.00034   2.07732
   A18        2.09898  -0.00002   0.00000  -0.00027  -0.00027   2.09871
   A19        2.11377  -0.00001   0.00000  -0.00006  -0.00006   2.11372
   A20        2.07502   0.00002   0.00000   0.00022   0.00022   2.07525
   A21        2.09437  -0.00001   0.00000  -0.00017  -0.00017   2.09420
   A22        2.10642   0.00001   0.00000   0.00008   0.00008   2.10650
   A23        2.08065  -0.00003   0.00000  -0.00030  -0.00030   2.08035
   A24        2.09611   0.00002   0.00000   0.00022   0.00022   2.09633
   A25        2.07392   0.00000   0.00000  -0.00001  -0.00001   2.07391
   A26        2.10540  -0.00002   0.00000  -0.00020  -0.00020   2.10520
   A27        2.10386   0.00002   0.00000   0.00021   0.00021   2.10407
    D1       -0.58936   0.00000   0.00000   0.00128   0.00128  -0.58808
    D2       -3.04870   0.00000   0.00000   0.00060   0.00060  -3.04810
    D3        1.52669   0.00000   0.00000   0.00120   0.00120   1.52789
    D4       -0.93265   0.00000   0.00000   0.00052   0.00052  -0.93213
    D5       -2.64873   0.00001   0.00000   0.00133   0.00133  -2.64739
    D6        1.17512   0.00000   0.00000   0.00065   0.00065   1.17577
    D7       -0.30789   0.00000   0.00000   0.00012   0.00012  -0.30777
    D8        2.86707   0.00000   0.00000  -0.00002  -0.00002   2.86704
    D9       -2.77051   0.00000   0.00000  -0.00056  -0.00056  -2.77107
   D10        0.40445   0.00000   0.00000  -0.00071  -0.00071   0.40374
   D11       -3.09784   0.00000   0.00000  -0.00019  -0.00019  -3.09803
   D12        0.04276  -0.00001   0.00000  -0.00051  -0.00051   0.04225
   D13        0.01070   0.00000   0.00000  -0.00004  -0.00004   0.01066
   D14       -3.13189   0.00000   0.00000  -0.00036  -0.00036  -3.13225
   D15        3.10315   0.00000   0.00000   0.00028   0.00028   3.10343
   D16       -0.03235   0.00000   0.00000   0.00002   0.00002  -0.03233
   D17       -0.00634   0.00000   0.00000   0.00015   0.00015  -0.00619
   D18        3.14135   0.00000   0.00000  -0.00012  -0.00012   3.14123
   D19       -0.00850   0.00000   0.00000  -0.00009  -0.00009  -0.00858
   D20        3.14002   0.00000   0.00000   0.00016   0.00016   3.14018
   D21        3.13409   0.00000   0.00000   0.00023   0.00023   3.13432
   D22       -0.00058   0.00001   0.00000   0.00048   0.00048  -0.00010
   D23       -0.00040   0.00000   0.00000  -0.00013  -0.00013  -0.00053
   D24        3.13944   0.00000   0.00000   0.00017   0.00017   3.13961
   D25        3.13502   0.00000   0.00000   0.00014   0.00014   3.13516
   D26       -0.00833   0.00001   0.00000   0.00044   0.00044  -0.00789
   D27        0.00161   0.00000   0.00000   0.00010   0.00010   0.00172
   D28       -3.13697   0.00000   0.00000   0.00011   0.00011  -3.13686
   D29        3.13620   0.00000   0.00000  -0.00014  -0.00014   3.13607
   D30       -0.00238   0.00000   0.00000  -0.00013  -0.00013  -0.00252
   D31        0.00284   0.00000   0.00000   0.00001   0.00000   0.00284
   D32        3.14143   0.00000   0.00000   0.00000   0.00000   3.14142
   D33       -3.13699  -0.00001   0.00000  -0.00030  -0.00030  -3.13729
   D34        0.00160  -0.00001   0.00000  -0.00031  -0.00031   0.00129
         Item               Value     Threshold  Converged?
 Maximum Force            0.000099     0.000450     YES
 RMS     Force            0.000028     0.000300     YES
 Maximum Displacement     0.001344     0.001800     YES
 RMS     Displacement     0.000406     0.001200     YES
 Predicted change in Energy=-1.611430D-07
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.099          -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.1096         -DE/DX =   -0.0001              !
 ! R3    R(1,4)                  1.1021         -DE/DX =    0.0                 !
 ! R4    R(1,5)                  1.4565         -DE/DX =    0.0                 !
 ! R5    R(5,6)                  1.0148         -DE/DX =    0.0                 !
 ! R6    R(5,7)                  1.3961         -DE/DX =    0.0                 !
 ! R7    R(7,8)                  1.415          -DE/DX =    0.0001              !
 ! R8    R(7,9)                  1.4178         -DE/DX =   -0.0001              !
 ! R9    R(8,10)                 1.403          -DE/DX =   -0.0001              !
 ! R10   R(8,11)                 1.0901         -DE/DX =    0.0                 !
 ! R11   R(9,12)                 1.3971         -DE/DX =    0.0001              !
 ! R12   R(9,13)                 1.0939         -DE/DX =    0.0                 !
 ! R13   R(10,14)                1.4022         -DE/DX =    0.0001              !
 ! R14   R(10,15)                1.0926         -DE/DX =    0.0                 !
 ! R15   R(12,14)                1.4068         -DE/DX =   -0.0001              !
 ! R16   R(12,16)                1.0925         -DE/DX =    0.0                 !
 ! R17   R(14,17)                1.0913         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              109.0554         -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              108.0248         -DE/DX =    0.0                 !
 ! A3    A(2,1,5)              108.5606         -DE/DX =    0.0                 !
 ! A4    A(3,1,4)              107.8945         -DE/DX =    0.0                 !
 ! A5    A(3,1,5)              113.2031         -DE/DX =    0.0                 !
 ! A6    A(4,1,5)              109.9771         -DE/DX =    0.0                 !
 ! A7    A(1,5,6)              114.0345         -DE/DX =    0.0                 !
 ! A8    A(1,5,7)              120.9187         -DE/DX =   -0.0001              !
 ! A9    A(6,5,7)              113.5067         -DE/DX =    0.0                 !
 ! A10   A(5,7,8)              122.179          -DE/DX =   -0.0001              !
 ! A11   A(5,7,9)              119.3734         -DE/DX =    0.0                 !
 ! A12   A(8,7,9)              118.4208         -DE/DX =    0.0                 !
 ! A13   A(7,8,10)             120.216          -DE/DX =    0.0                 !
 ! A14   A(7,8,11)             120.1039         -DE/DX =    0.0                 !
 ! A15   A(10,8,11)            119.68           -DE/DX =    0.0                 !
 ! A16   A(7,9,12)             120.7339         -DE/DX =    0.0                 !
 ! A17   A(7,9,13)             119.0025         -DE/DX =    0.0                 !
 ! A18   A(12,9,13)            120.2627         -DE/DX =    0.0                 !
 ! A19   A(8,10,14)            121.1104         -DE/DX =    0.0                 !
 ! A20   A(8,10,15)            118.8902         -DE/DX =    0.0                 !
 ! A21   A(14,10,15)           119.9983         -DE/DX =    0.0                 !
 ! A22   A(9,12,14)            120.6892         -DE/DX =    0.0                 !
 ! A23   A(9,12,16)            119.2127         -DE/DX =    0.0                 !
 ! A24   A(14,12,16)           120.0981         -DE/DX =    0.0                 !
 ! A25   A(10,14,12)           118.8271         -DE/DX =    0.0                 !
 ! A26   A(10,14,17)           120.6305         -DE/DX =    0.0                 !
 ! A27   A(12,14,17)           120.5422         -DE/DX =    0.0                 !
 ! D1    D(2,1,5,6)            -33.7679         -DE/DX =    0.0                 !
 ! D2    D(2,1,5,7)           -174.6776         -DE/DX =    0.0                 !
 ! D3    D(3,1,5,6)             87.473          -DE/DX =    0.0                 !
 ! D4    D(3,1,5,7)            -53.4367         -DE/DX =    0.0                 !
 ! D5    D(4,1,5,6)           -151.7608         -DE/DX =    0.0                 !
 ! D6    D(4,1,5,7)             67.3295         -DE/DX =    0.0                 !
 ! D7    D(1,5,7,8)            -17.6407         -DE/DX =    0.0                 !
 ! D8    D(1,5,7,9)            164.2709         -DE/DX =    0.0                 !
 ! D9    D(6,5,7,8)           -158.7387         -DE/DX =    0.0                 !
 ! D10   D(6,5,7,9)             23.173          -DE/DX =    0.0                 !
 ! D11   D(5,7,8,10)          -177.493          -DE/DX =    0.0                 !
 ! D12   D(5,7,8,11)             2.4501         -DE/DX =    0.0                 !
 ! D13   D(9,7,8,10)             0.6129         -DE/DX =    0.0                 !
 ! D14   D(9,7,8,11)          -179.4441         -DE/DX =    0.0                 !
 ! D15   D(5,7,9,12)           177.7972         -DE/DX =    0.0                 !
 ! D16   D(5,7,9,13)            -1.8535         -DE/DX =    0.0                 !
 ! D17   D(8,7,9,12)            -0.3631         -DE/DX =    0.0                 !
 ! D18   D(8,7,9,13)           179.9862         -DE/DX =    0.0                 !
 ! D19   D(7,8,10,14)           -0.4868         -DE/DX =    0.0                 !
 ! D20   D(7,8,10,15)          179.91           -DE/DX =    0.0                 !
 ! D21   D(11,8,10,14)         179.5699         -DE/DX =    0.0                 !
 ! D22   D(11,8,10,15)          -0.0333         -DE/DX =    0.0                 !
 ! D23   D(7,9,12,14)           -0.023          -DE/DX =    0.0                 !
 ! D24   D(7,9,12,16)          179.8767         -DE/DX =    0.0                 !
 ! D25   D(13,9,12,14)         179.6233         -DE/DX =    0.0                 !
 ! D26   D(13,9,12,16)          -0.477          -DE/DX =    0.0                 !
 ! D27   D(8,10,14,12)           0.0924         -DE/DX =    0.0                 !
 ! D28   D(8,10,14,17)        -179.7354         -DE/DX =    0.0                 !
 ! D29   D(15,10,14,12)        179.6913         -DE/DX =    0.0                 !
 ! D30   D(15,10,14,17)         -0.1365         -DE/DX =    0.0                 !
 ! D31   D(9,12,14,10)           0.1625         -DE/DX =    0.0                 !
 ! D32   D(9,12,14,17)         179.9905         -DE/DX =    0.0                 !
 ! D33   D(16,12,14,10)       -179.7363         -DE/DX =    0.0                 !
 ! D34   D(16,12,14,17)          0.0917         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar 17 13:15:02 2016, MaxMem=  1048576000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l9999.exe)
 1\1\GINC-KIMIK2085\Freq\RB97D\6-31G(d)\C7H9N1\IFUNES\17-Mar-2016\0\\#P
  Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB97D/6-31G(d) Freq\\opt
  freq\\0,1\C,-1.5641837793,0.8174031331,-0.513322495\H,-0.9492493404,-
 0.0609298517,-0.2722134019\H,-2.3318864082,0.9500763501,0.2767661804\H
 ,-2.0865925878,0.6176612621,-1.4629725919\N,-0.6872417304,1.9709528963
 ,-0.6608611814\H,0.1217312443,1.956201934,-0.0482889977\C,-1.211213424
 4,3.2494923889,-0.8606287522\C,-2.542868071,3.4594542412,-1.2905211895
 \C,-0.3783105956,4.3803876197,-0.667329753\C,-3.0110889266,4.760345909
 4,-1.5287649494\H,-3.2097851422,2.6101149582,-1.4390592495\C,-0.859816
 4284,5.6704997064,-0.9034688077\H,0.652778042,4.2290594834,-0.33489901
 49\C,-2.1818264021,5.8749649787,-1.338738153\H,-4.0427398843,4.8973864
 063,-1.8615681894\H,-0.1970583619,6.5244005751,-0.744556241\H,-2.55547
 9904,6.8837121889,-1.522305643\\Version=EM64L-G09RevD.01\State=1-A\HF=
 -326.6649013\RMSD=7.021e-09\RMSF=5.839e-05\ZeroPoint=0.1421184\Thermal
 =0.149468\Dipole=0.1700946,-0.5946306,0.4006371\DipoleDeriv=0.3480649,
 0.3622613,-0.1395444,0.1017113,0.6553803,-0.0759131,-0.1068956,0.09470
 58,0.2874746,-0.0107973,0.1206346,-0.0291011,0.0610034,-0.1223521,0.04
 07958,-0.0129743,0.0703594,0.0668143,-0.089967,-0.1850776,0.1567066,0.
 0334688,-0.0515908,-0.0261092,0.1125549,0.0551064,-0.1087414,-0.004892
 7,-0.1222033,-0.0582935,-0.0077595,0.0321712,-0.0051903,-0.0764824,-0.
 0733846,-0.1051552,-0.440667,0.4502244,0.0850426,0.2078627,-1.3778223,
 0.1827103,0.2593312,-0.1570601,-0.2831619,0.1680001,-0.1196152,-0.0568
 149,-0.0767412,0.0738352,-0.002529,-0.1646192,0.1239201,0.1608018,0.12
 8678,-0.6376285,0.0420878,-0.3853984,1.2444693,-0.1863218,-0.0230035,-
 0.1915616,0.154107,-0.1072687,0.414458,-0.0031045,0.0203642,-0.1979007
 ,0.0169116,0.0310578,0.1474116,-0.1931883,0.1045814,-0.1379643,0.08836
 95,0.1519546,-0.4052513,0.0749713,0.0737305,-0.0264163,-0.1606463,0.16
 89711,-0.062966,0.0896412,0.0877419,0.2345274,0.0033811,0.0746856,-0.0
 360295,-0.0733048,0.0073535,-0.0899253,-0.0276479,-0.0910111,-0.064528
 ,-0.0174473,-0.0264889,-0.0187809,0.1132388,0.1802516,0.0422587,0.0873
 823,-0.0564431,0.1948966,-0.0344049,0.095572,-0.0030303,-0.0680696,-0.
 1221927,0.0329652,-0.0767963,0.0599583,0.0340707,0.0245214,-0.0833614,
 0.0148265,0.0851305,-0.217516,-0.0601508,-0.0131796,-0.0890783,-0.0900
 165,-0.0269745,-0.0089368,-0.0275399,-0.1649144,-0.1301114,0.0385335,-
 0.0796008,0.019363,0.0494328,0.0115967,-0.0756683,0.0150599,0.0819388,
 -0.0157759,-0.1105773,-0.0327202,-0.1004888,-0.081666,-0.0175986,-0.03
 55526,-0.0239206,0.0991736,0.0332882,0.0647723,-0.0324268,0.0634921,-0
 .1276559,0.0376004,-0.0329489,0.0363341,0.1085026\Polar=82.720784,-3.3
 626292,113.6772955,15.6660052,-8.6863525,40.8415196\PG=C01 [X(C7H9N1)]
 \NImag=0\\0.53401900,-0.05975622,0.51572419,0.03069433,-0.00165365,0.5
 3939854,-0.13727058,0.12293496,-0.03403062,0.14298488,0.11309104,-0.20
 497919,0.04344171,-0.12172497,0.22839804,-0.03099587,0.04495296,-0.060
 62570,0.03471626,-0.04995808,0.05832763,-0.14918413,0.02827235,0.10814
 484,-0.00981898,0.00241981,0.01266788,0.16673264,0.02761452,-0.0560640
 3,-0.02790307,0.01475958,-0.00184827,-0.01870564,-0.01956354,0.0574386
 6,0.10706289,-0.02860906,-0.16959990,-0.00676479,0.00080519,0.00665423
 ,-0.12303383,0.02738280,0.17778769,-0.09762063,-0.01603116,-0.09541627
 ,-0.00699674,-0.00365951,-0.01472148,0.01082555,0.00401842,0.01901088,
 0.11119342,-0.01389124,-0.05262456,-0.03016341,0.01063773,0.00646013,0
 .02242573,-0.00132373,0.00015423,-0.00607747,0.02627878,0.05841996,-0.
 09905463,-0.03375677,-0.24082414,-0.00058572,-0.00117147,-0.00378028,-
 0.01052087,-0.00220149,-0.01958780,0.10764644,0.03739342,0.25295378,-0
 .14779192,-0.06386772,-0.00357418,0.01191894,0.01416945,-0.00228864,-0
 .01763365,-0.02423640,0.00318419,-0.01700058,-0.02064065,0.00107788,0.
 57941012,-0.06466853,-0.15976919,0.03554596,-0.02387024,-0.02633408,0.
 00164834,-0.01287109,-0.00585153,0.00870027,-0.00857654,-0.00878447,-0
 .00246289,0.03338106,0.57664490,-0.01888280,0.00860112,-0.06502837,0.0
 0672531,0.00785094,-0.00208232,0.01218356,0.01991271,0.00475957,-0.015
 67299,-0.02080351,0.01110469,0.25973979,-0.08880781,0.25321876,-0.0129
 8160,0.00096378,-0.01115117,0.00153553,0.00045548,0.00021443,-0.000791
 66,-0.00029113,-0.00026360,-0.00007147,-0.00131702,0.00219464,-0.26719
 629,-0.00389121,-0.18709151,0.29129334,-0.02159669,-0.00003732,-0.0198
 7289,0.00015448,0.00034036,-0.00041139,-0.00014385,-0.00029558,0.00014
 628,-0.00441421,-0.00453605,0.00073578,-0.00555437,-0.05994042,0.01088
 965,-0.00139415,0.07234009,0.00976855,0.00127821,-0.00066059,0.0000688
 8,-0.00029237,0.00067503,0.00219379,0.00153146,-0.00036591,-0.00113210
 ,-0.00158604,0.00015128,-0.21987284,0.01909625,-0.15909472,0.20438487,
 -0.01375408,0.16169273,0.01478428,-0.01319864,0.00660362,-0.00282707,-
 0.00499494,0.00044338,-0.00129242,-0.00331202,0.00125190,-0.00077475,-
 0.00127863,-0.00103812,-0.13314578,0.05838551,-0.04797922,-0.01551246,
 0.03052134,0.00380796,0.61714776,0.00461348,-0.04165026,-0.00207514,-0
 .00244810,-0.00096847,-0.00041634,0.00568750,0.00707067,-0.00296608,0.
 00228852,0.00323267,0.00138349,0.05111263,-0.25681154,0.05407370,0.006
 56077,-0.00072356,-0.00764494,0.00325537,0.66101274,0.00540927,0.00837
 689,-0.00455938,-0.00015362,-0.00086548,0.00055019,-0.00196134,0.00091
 547,0.00106022,-0.00057581,-0.00166302,0.00016029,-0.03093567,0.016635
 86,-0.05608398,-0.00898093,0.02096102,-0.00435694,0.15133604,-0.038965
 25,0.20350422,-0.00006431,-0.00131064,0.00023769,-0.00094667,-0.000599
 37,-0.00027345,0.00082798,0.00103704,0.00012364,0.00016103,0.00035244,
 -0.00105593,-0.02058382,0.01798782,-0.00478510,0.00354597,-0.00048376,
 -0.00099408,-0.26861192,0.03722963,-0.06948669,0.59914042,0.00678532,0
 .00144823,0.00048424,-0.00001732,0.00017791,0.00008699,-0.00141219,0.0
 0134826,0.00016362,-0.00004551,0.00014413,-0.00059325,0.04195418,-0.00
 842019,0.01573891,0.00197941,-0.00623476,0.00085030,-0.01560657,-0.123
 29958,-0.00145619,0.03341621,0.69447134,-0.00154473,-0.00103054,-0.000
 81945,-0.00051012,-0.00024990,0.00019531,0.00037092,-0.00059510,0.0001
 6239,0.00063038,0.00007561,-0.00030674,-0.00938263,0.00633403,0.004500
 06,-0.00047272,0.00093488,0.00127289,-0.06402661,0.01666973,-0.0824077
 3,0.15082693,-0.02902017,0.15668413,-0.00231368,0.00418286,-0.00075841
 ,0.00066425,0.00105585,-0.00019168,-0.00018521,-0.00039407,0.00011513,
 -0.00016623,-0.00025955,0.00019870,0.01731193,0.00892883,-0.00017056,0
 .00179475,0.00330528,0.00089177,-0.18219709,-0.11114768,-0.03064487,-0
 .02770365,-0.01475235,-0.01004253,0.62985021,0.00417060,0.00262936,0.0
 0121423,-0.00098091,-0.00106121,0.00019874,-0.00145903,-0.00213302,0.0
 0120534,-0.00071126,-0.00138349,-0.00032934,-0.01718923,-0.05415040,-0
 .00606516,-0.00367127,-0.00073885,0.00013455,-0.05567836,-0.21267723,-
 0.00782256,-0.04307885,0.03658476,-0.01575735,-0.02543016,0.66115526,-
 0.00113849,0.00248497,0.00183635,0.00027406,0.00061312,0.00027698,-0.0
 0032055,-0.00072378,-0.00018152,0.00014723,0.00041866,-0.00016560,0.00
 374355,0.00412223,0.00693239,0.00170098,0.00074598,-0.00009193,-0.0360
 4035,-0.02487984,-0.06995474,-0.00805647,-0.00672992,0.00582040,0.1665
 2240,-0.04176078,0.16281795,-0.00013906,-0.00071569,-0.00006499,0.0004
 2662,0.00009995,0.00008598,-0.00017310,0.00010953,-0.00016528,0.000109
 94,-0.00001137,0.00051062,-0.00312691,-0.00549216,-0.00403298,-0.00128
 221,0.00158878,-0.00014320,-0.00755732,0.03452895,-0.00450994,-0.13541
 417,0.09109148,-0.03298445,-0.00385715,-0.01058556,0.00115431,0.649432
 74,-0.00152407,-0.00156854,0.00020568,-0.00010592,0.00007095,0.0000559
 0,0.00052541,-0.00116691,0.00014810,0.00015410,-0.00045746,0.00052997,
 -0.00859528,0.00090412,-0.00151330,-0.00005870,0.00078785,-0.00122006,
 0.07113438,0.01713289,0.02153944,0.03989182,-0.30046089,0.02844876,-0.
 00465627,-0.05025247,0.00193523,0.00714902,0.64453899,-0.00004168,-0.0
 0050422,0.00034809,0.00010374,0.00009032,0.00019682,0.00019680,-0.0004
 4275,-0.00005152,-0.00028325,0.00064703,-0.00021179,-0.00183957,-0.000
 62599,0.00326547,-0.00049905,-0.00009722,0.00161666,-0.00795205,0.0100
 8201,-0.00171843,-0.02942015,0.04574036,-0.06166704,0.00082858,-0.0003
 0902,-0.00536318,0.16608452,-0.03251102,0.17543781,-0.00193575,0.00038
 278,-0.00095002,0.00056574,0.00010736,0.00031044,0.00033252,-0.0000160
 7,-0.00028085,0.00006678,0.00108895,0.00056822,0.00081478,-0.00035941,
 0.00105788,0.00011778,-0.00000355,0.00013582,-0.01179093,-0.02466215,-
 0.00278725,-0.15716952,-0.12864666,-0.03156714,-0.00396529,0.00284503,
 -0.00286137,0.00940238,0.00957486,0.00214750,0.16327456,0.00233782,-0.
 00293056,0.00134140,0.00051752,0.00017512,-0.00000209,0.00011144,-0.00
 009427,-0.00043365,0.00080032,-0.00152033,0.00053435,-0.00050597,-0.00
 012525,-0.00025989,-0.00021228,0.00015168,-0.00005701,0.00390185,0.006
 06188,0.00091261,-0.12995826,-0.21799450,-0.02720393,0.00097380,0.0008
 4280,0.00056493,-0.01953532,-0.01731496,-0.00505129,0.13758135,0.23528
 937,-0.00104248,0.00063085,-0.00036499,0.00023380,-0.00009549,-0.00030
 084,-0.00009450,0.00078381,-0.00052783,0.00026180,-0.00068019,0.000482
 32,0.00102618,-0.00018485,-0.00213779,0.00002015,0.00014720,-0.0004412
 7,-0.00429167,-0.00843959,0.00214369,-0.03168978,-0.02666519,-0.035645
 92,-0.00281208,0.00116831,0.00370031,0.00430016,0.00419622,0.00141343,
 0.03505749,0.02806036,0.02968696,0.00016411,-0.00078077,0.00025468,-0.
 00040318,-0.00044062,0.00004602,0.00009486,-0.00089303,0.00027860,-0.0
 0000619,-0.00060870,0.00008796,-0.00611786,-0.00505423,-0.00325775,-0.
 00119270,-0.00013455,-0.00036350,0.05223910,0.00438590,0.01516884,-0.0
 2954869,0.02610090,-0.00996187,-0.13832035,0.04527471,-0.03079935,-0.0
 3722732,-0.05562527,-0.01008877,-0.00055602,0.00088647,-0.00032946,0.6
 1344047,0.00074767,-0.00197565,-0.00053841,0.00000830,-0.00018616,-0.0
 0000124,0.00051176,0.00110242,-0.00054593,0.00020851,0.00066579,0.0000
 6311,-0.00333532,0.00645443,0.00128622,0.00094141,-0.00032850,0.000234
 69,-0.03220544,-0.05159290,-0.00727537,0.01914038,-0.02112576,0.007434
 47,0.09658304,-0.31140110,0.04671619,-0.01463693,0.03710306,-0.0066082
 2,0.00103214,0.00001513,0.00034059,0.03512918,0.68500419,-0.00070845,-
 0.00043349,0.00194161,-0.00013494,-0.00015847,0.00000760,-0.00011727,-
 0.00073306,0.00011383,0.00017282,0.00010083,0.00001013,-0.00403781,-0.
 00176990,0.00252001,0.00088571,-0.00018599,-0.00030432,0.01843695,0.00
 544962,0.00683624,-0.00881257,0.00922485,-0.00931377,-0.03523001,0.031
 26654,-0.06113996,-0.01312082,-0.01961751,0.00388561,-0.00023434,0.000
 28319,-0.00015735,0.15584489,-0.02435137,0.17105993,0.00015958,-0.0003
 3181,0.00048842,-0.00001453,-0.00009989,0.00001211,-0.00000251,0.00001
 534,-0.00005628,0.00013953,0.00022022,0.00005521,0.00093434,0.00087322
 ,0.00057518,0.00002625,-0.00156361,0.00053258,-0.01472477,0.00735879,-
 0.00594199,0.00028800,-0.00409683,-0.00117475,-0.28651341,0.03107253,-
 0.08279524,0.00059169,-0.00051920,0.00028147,-0.00091523,0.00035851,-0
 .00038575,-0.00688717,-0.00127745,-0.00224394,0.30451615,0.00002475,0.
 00004585,0.00004131,0.00003562,0.00000350,-0.00000112,0.00011425,0.000
 06231,-0.00004978,0.00005678,0.00009050,0.00003247,-0.00138980,0.00172
 061,-0.00109403,0.00043659,-0.00031358,0.00069621,-0.02222521,0.005975
 32,-0.00719894,-0.00225763,-0.00377140,-0.00026732,0.03117578,-0.06169
 532,0.01220495,-0.00018182,-0.00136265,0.00002453,-0.00135404,0.000233
 85,-0.00044749,0.02821725,0.00114252,0.00875380,-0.03425373,0.06137967
 ,0.00041224,-0.00001285,-0.00050879,-0.00000806,-0.00003300,0.00000409
 ,0.00012252,0.00020670,-0.00001662,-0.00012641,-0.00010255,-0.00000712
 ,0.00229341,-0.00016344,-0.00177939,-0.00099644,-0.00026342,-0.0000212
 2,-0.00462902,0.00243137,0.00134244,-0.00113705,-0.00090004,0.00423593
 ,-0.08217123,0.01162486,-0.05499041,0.00027419,0.00000919,-0.00005892,
 -0.00028541,0.00007673,0.00008853,-0.00433703,-0.00039554,-0.00075716,
 0.09074902,-0.01366134,0.05022038,0.00057427,-0.00067192,-0.00059618,0
 .00010344,-0.00000703,-0.00003295,0.00018589,0.00119824,-0.00040377,0.
 00009937,0.00066047,-0.00011765,0.00196802,0.00482260,0.00177719,0.000
 70154,-0.00033758,0.00056180,-0.04754583,-0.02205394,-0.01191491,0.044
 24806,-0.03368365,0.01456114,-0.00989079,0.06709575,-0.01054130,-0.185
 03518,-0.07276236,-0.03697373,0.00078519,0.00374028,-0.00193005,-0.288
 39392,-0.00070229,-0.07502519,0.00249292,0.00032764,-0.00137480,0.5890
 5004,0.00131909,0.00166621,-0.00002593,0.00017042,-0.00001290,0.000072
 19,-0.00072725,0.00028344,0.00010644,-0.00027325,0.00014195,-0.0001655
 3,0.00462649,-0.00487327,-0.00033784,-0.00074193,0.00002001,0.00073304
 ,-0.02211759,-0.00535242,-0.00627655,0.00459634,-0.05203356,0.00625486
 ,0.02942849,0.01084251,0.00885854,-0.12661260,-0.25033935,-0.02747032,
 0.00232388,-0.00309356,0.00147233,0.05335358,-0.12142543,0.02138233,0.
 00206884,-0.00492651,0.00146502,-0.01327279,0.70062641,0.00011379,-0.0
 0020930,-0.00008085,0.00004205,0.00001555,-0.00002557,0.00012618,0.000
 35643,-0.00018684,-0.00000454,0.00017202,-0.00009877,0.00035364,0.0018
 9408,-0.00028908,0.00033088,0.00007185,0.00013708,-0.01180669,-0.00726
 002,-0.00900397,0.01115955,-0.00663037,0.01172830,-0.00724622,0.021066
 36,0.00333969,-0.03326005,-0.01053197,-0.06343112,-0.00187544,0.001837
 08,0.00556007,-0.07855485,0.00409572,-0.07872159,-0.00137891,0.0008739
 1,0.00614201,0.15376708,-0.04276709,0.16016291,-0.00024791,-0.00028208
 ,-0.00002103,-0.00000076,0.00004950,-0.00002416,0.00009933,0.00000996,
 -0.00002796,0.00005085,-0.00000021,0.00001954,-0.00065873,0.00020121,-
 0.00029180,-0.00004658,0.00019347,0.00004903,0.00246459,0.00138183,-0.
 00155250,-0.00643775,-0.00138983,-0.00247003,0.00074790,-0.00019741,0.
 00034863,-0.29171611,0.03085758,-0.08333228,0.00055415,0.00019000,0.00
 139237,0.00033154,-0.00408335,-0.00160343,-0.00019950,0.00010159,0.000
 25660,-0.01268097,0.00597547,-0.00506261,0.30800811,0.00015307,0.00023
 417,0.00000295,-0.00002753,-0.00003990,0.00000891,-0.00004269,-0.00002
 185,0.00002691,-0.00002386,-0.00001479,-0.00002995,0.00138122,0.000484
 07,0.00074691,0.00030910,-0.00050856,-0.00001485,0.00045029,-0.0052002
 6,0.00081621,0.02743107,0.00049740,0.00858077,-0.00011500,-0.00110715,
 0.00004938,0.03052934,-0.06169312,0.01162411,-0.00031868,0.00139562,-0
 .00049796,-0.00251429,-0.00396226,-0.00010953,0.00006375,0.00020127,-0
 .00006341,-0.02330225,0.00812505,-0.00776379,-0.03330462,0.06021617,-0
 .00010135,-0.00006037,0.00002585,0.00000060,0.00001649,0.00000202,0.00
 003103,0.00003152,-0.00002697,0.00002373,-0.00000318,0.00000849,-0.000
 24480,-0.00005303,0.00018408,0.00001281,0.00000743,-0.00014389,-0.0014
 8549,0.00139557,0.00636712,-0.00446138,-0.00041482,0.00048464,0.000291
 65,-0.00000934,-0.00020870,-0.08314281,0.01185040,-0.05966242,0.001388
 22,-0.00031801,-0.00339225,-0.00167680,-0.00065049,0.00588284,0.000274
 55,-0.00003946,-0.00097589,-0.00332950,0.00131801,0.00105964,0.0914191
 3,-0.01285866,0.05335106,-0.00004528,0.00027895,0.00005316,0.00004449,
 0.00004677,0.00001755,-0.00005423,-0.00004219,0.00001124,-0.00001506,0
 .00001081,0.00000435,0.00068924,-0.00003587,-0.00010631,-0.00000830,-0
 .00000651,0.00003304,0.00040118,0.00263403,-0.00227390,-0.00017524,0.0
 0093592,-0.00002968,0.00897329,0.00975618,0.00176770,-0.00419094,0.002
 67145,-0.00346110,-0.00001080,-0.00013569,0.00035017,-0.15272498,-0.12
 623722,-0.03070416,0.00054866,-0.00039554,0.00147171,-0.01118885,-0.02
 471715,-0.00267250,-0.00088938,-0.00142279,-0.00029437,0.15768476,0.00
 052288,-0.00014719,0.00001245,-0.00009182,-0.00017276,0.00002126,-0.00
 007281,0.00000208,0.00002623,-0.00005374,-0.00001373,-0.00002194,-0.00
 143948,-0.00106932,-0.00023760,-0.00007820,0.00002768,0.00000371,0.003
 72451,-0.00272456,0.00170513,0.00082796,-0.00007621,0.00024849,-0.0192
 5920,-0.01716509,-0.00502630,0.00109406,0.00117415,0.00065182,-0.00011
 752,-0.00000378,-0.00009887,-0.12581029,-0.21918831,-0.02861275,0.0001
 9460,0.00135209,-0.00025303,0.00438081,0.00672389,0.00111041,0.0002715
 5,0.00025786,0.00008540,0.13627797,0.23027797,-0.00003017,-0.00000756,
 -0.00016063,0.00001694,-0.00000470,-0.00004862,0.00002678,0.00003619,0
 .00000219,-0.00001635,-0.00003807,0.00001353,0.00027902,0.00011090,0.0
 0041391,-0.00006337,-0.00001017,0.00001377,-0.00244369,0.00145599,0.00
 647611,-0.00001510,0.00034548,-0.00032334,0.00365983,0.00431705,0.0025
 6714,-0.00334461,0.00117352,0.00496544,0.00033934,-0.00011873,-0.00096
 621,-0.03082296,-0.02879810,-0.04074288,0.00139416,-0.00042389,-0.0035
 2127,-0.00444483,-0.00819851,0.00111052,-0.00041706,-0.00046316,0.0002
 5524,0.03445119,0.03076215,0.03290142,-0.00010638,-0.00006902,0.000086
 12,0.00003462,0.00003111,0.00001419,0.00003714,-0.00001418,-0.00004211
 ,0.00000518,0.00008168,0.00000934,0.00020818,0.00023905,0.00021212,0.0
 0006811,-0.00013053,0.00007765,-0.00105656,-0.00072554,-0.00019473,-0.
 00155572,-0.00261252,-0.00222210,-0.00422948,-0.00123280,-0.00310574,0
 .00975609,-0.01811157,0.00424901,0.00042967,-0.00105182,-0.00006634,-0
 .00489168,0.02817560,-0.00336745,-0.00043998,0.00156753,-0.00051422,-0
 .08547321,0.08459995,-0.02403136,0.00062123,0.00075389,0.00129477,0.00
 096144,-0.00037129,0.00143090,0.08563134,0.00005650,-0.00000151,-0.000
 05744,0.00004818,-0.00002306,0.00002488,-0.00002636,0.00001340,-0.0000
 2919,-0.00001639,0.00002551,0.00006005,0.00012918,-0.00007848,0.000018
 98,0.00000933,-0.00001047,0.00001093,-0.00075586,0.00051460,-0.0003392
 7,-0.00422219,-0.00125518,-0.00085730,0.00038034,0.00171064,0.00040644
 ,0.01158034,-0.01709567,0.00475987,0.00054172,-0.00108824,0.00030996,-
 0.00148626,-0.00030148,-0.00048906,-0.00008328,-0.00013801,0.00003475,
 0.08456803,-0.28637247,0.04366914,0.00002536,0.00113628,-0.00029746,0.
 00038087,0.00074524,-0.00013841,-0.09112953,0.30221891,0.00007958,-0.0
 0004718,-0.00031765,0.00000623,-0.00000435,-0.00002656,-0.00001594,0.0
 0014781,0.00000479,0.00005593,-0.00011584,0.00009775,0.00047848,-0.000
 02002,-0.00040329,-0.00022567,-0.00004490,-0.00007864,-0.00018692,-0.0
 0029428,-0.00035535,-0.00216004,-0.00022480,0.00539996,-0.00324047,-0.
 00014244,0.00480484,0.00235936,-0.00469855,0.00103509,-0.00016311,-0.0
 0016606,0.00085914,-0.00148864,0.00899367,-0.00112077,-0.00038585,0.00
 055620,0.00060341,-0.02398236,0.04357901,-0.03740240,0.00131756,-0.000
 05483,-0.00321085,0.00138190,-0.00037658,-0.00295632,0.02616995,-0.047
 08686,0.03306685\\0.00010202,0.00004408,-0.00003060,0.00000311,-0.0000
 2859,0.00000402,-0.00004943,-0.00000365,0.00003673,-0.00001870,-0.0000
 0575,-0.00001024,-0.00003755,-0.00001021,-0.00003752,0.00001135,0.0000
 0005,0.00002126,-0.00013343,-0.00008252,-0.00002657,0.00010934,-0.0001
 0878,0.00002048,0.00001569,0.00016325,0.00001137,0.00001760,0.00015537
 ,0.00001736,-0.00001769,0.00002640,0.00000385,0.00013735,-0.00007270,0
 .00002400,0.00000251,-0.00002758,-0.00000306,-0.00013765,-0.00005166,-
 0.00003725,0.00000441,-0.00001316,-0.00000504,-0.00002299,0.00000822,0
 .00000597,0.00001406,0.00000723,0.00000523\\\@


 A great many people think they are thinking when they
 are merely rearranging their prejudices.
                               -- William James
 Job cpu time:       0 days  0 hours  7 minutes  8.5 seconds.
 File lengths (MBytes):  RWF=     42 Int=      0 D2E=      0 Chk=      3 Scr=      1
 Normal termination of Gaussian 09 at Thu Mar 17 13:15:02 2016.