Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09
 Initial command:
 /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324283/Gau-21909.inp" -scrdir="/scratch/webmo-13362/324283/"
 Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID=     21910.
  
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  EM64L-G09RevD.01 24-Apr-2013
                26-Jan-2019 
 ******************************************
 ---------------------------------------
 #N B3LYP/6-31G(d) NMR Geom=Connectivity
 ---------------------------------------
 1/38=1,57=2/1;
 2/12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,8,3;
 4//1;
 5/5=2,38=5/2;
 8/6=1,10=90,11=11/1;
 10/13=100,45=16/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 99/9=1/99;
 --------------------------
 (E)-1-bromo-2-chloroethene
 --------------------------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 C
 C                    1    B1
 Br                   2    B2       1    A1
 H                    2    B3       1    A2       3    D1       0
 Cl                   1    B4       2    A3       3    D2       0
 H                    1    B5       2    A4       3    D3       0
       Variables:
  B1                    1.309                    
  B2                    1.91                     
  B3                    1.09                     
  B4                    1.76                     
  B5                    1.09                     
  A1                  120.                       
  A2                  120.                       
  A3                  120.                       
  A4                  120.                       
  D1                  180.                       
  D2                  180.                       
  D3                    0.                       
 
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000    0.000000
      2          6           0        0.000000    0.000000    1.309000
      3         35           0        1.654109    0.000000    2.264000
      4          1           0       -0.943968    0.000000    1.854000
      5         17           0       -1.524205    0.000000   -0.880000
      6          1           0        0.943968    0.000000   -0.545000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.309000   0.000000
     3  Br   2.803885   1.910000   0.000000
     4  H    2.080479   1.090000   2.630228   0.000000
     5  Cl   1.760000   2.667381   4.470616   2.794894   0.000000
     6  H    1.090000   2.080479   2.897375   3.052786   2.490803
                    6
     6  H    0.000000
 Stoichiometry    C2H2BrCl
 Framework group  CS[SG(C2H2BrCl)]
 Deg. of freedom     9
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.721399    0.976045    0.000000
      2          6           0       -0.412228    0.321545    0.000000
      3         35           0       -0.412228   -1.588455    0.000000
      4          1           0       -1.356196    0.866545    0.000000
      5         17           0        0.721399    2.736045    0.000000
      6          1           0        1.665367    0.431045    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     51.6537521      0.9947881      0.9759917
 Standard basis: 6-31G(d) (6D, 7F)
 There are    62 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    21 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    62 symmetry adapted basis functions of A'  symmetry.
 There are    21 symmetry adapted basis functions of A"  symmetry.
    83 basis functions,   199 primitive gaussians,    83 cartesian basis functions
    33 alpha electrons       33 beta electrons
       nuclear repulsion energy       263.0170610360 Hartrees.
 NAtoms=    6 NActive=    6 NUniq=    6 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.
 One-electron integrals computed using PRISM.
 NBasis=    83 RedAO= T EigKep=  1.07D-03  NBF=    62    21
 NBsUse=    83 1.00D-06 EigRej= -1.00D+00 NBFU=    62    21
 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Initial guess 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') (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')
 The electronic state of the initial guess is 1-A'.
 Keep R1 ints in memory in symmetry-blocked form, NReq=9360618.
 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.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 EnCoef did   100 forward-backward iterations
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -3109.28344340     A.U. after   15 cycles
            NFock= 15  Conv=0.56D-08     -V/T= 2.0058
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1    83
 NBasis=    83 NAE=    33 NBE=    33 NFC=     0 NFV=     0
 NROrb=     83 NOA=    33 NOB=    33 NVA=    50 NVB=    50

 **** Warning!!: The largest alpha MO coefficient is  0.19654236D+02

          Differentiating once with respect to magnetic field using GIAOs.
          Electric field/nuclear overlap derivatives assumed to be zero.
 Keep R3 ints in memory in symmetry-blocked form, NReq=9322361.
 FoFJK:  IHMeth= 1 ICntrl=    6127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         1 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
          There are     3 degrees of freedom in the 1st order CPHF.  IDoFFX=0 NUNeed=     3.
      3 vectors produced by pass  0 Test12= 5.50D-14 3.33D-08 XBig12= 2.43D+00 9.44D-01.
 AX will form     3 AO Fock derivatives at one time.
      3 vectors produced by pass  1 Test12= 5.50D-14 3.33D-08 XBig12= 5.48D-03 3.61D-02.
      3 vectors produced by pass  2 Test12= 5.50D-14 3.33D-08 XBig12= 2.45D-05 3.29D-03.
      3 vectors produced by pass  3 Test12= 5.50D-14 3.33D-08 XBig12= 7.18D-08 1.23D-04.
      3 vectors produced by pass  4 Test12= 5.50D-14 3.33D-08 XBig12= 3.01D-10 6.67D-06.
      3 vectors produced by pass  5 Test12= 5.50D-14 3.33D-08 XBig12= 4.94D-13 3.15D-07.
 InvSVY:  IOpt=1 It=  1 EMax= 2.22D-16
 Solved reduced A of dimension    18 with     3 vectors.
 Calculating GIAO nuclear magnetic shielding tensors.
 SCF GIAO Magnetic shielding tensor (ppm):
      1  C    Isotropic =    65.4445   Anisotropy =    78.2272
   XX=    76.2808   YX=    56.3869   ZX=     0.0000
   XY=    47.5688   YY=     2.4568   ZY=     0.0000
   XZ=     0.0000   YZ=     0.0000   ZZ=   117.5960
   Eigenvalues:   -24.3823   103.1198   117.5960
      2  C    Isotropic =    68.4127   Anisotropy =    84.9362
   XX=    74.3510   YX=    50.7982   ZX=     0.0000
   XY=    42.8011   YY=     5.8502   ZY=     0.0000
   XZ=     0.0000   YZ=     0.0000   ZZ=   125.0368
   Eigenvalues:   -17.8934    98.0946   125.0368
      3  Br   Isotropic =  2173.7135   Anisotropy =  1136.7085
   XX=  1685.2793   YX=  -100.6004   ZX=     0.0000
   XY=    21.4601   YY=  2930.2627   ZY=     0.0000
   XZ=     0.0000   YZ=     0.0000   ZZ=  1905.5985
   Eigenvalues:  1684.0229  1905.5985  2931.5191
      4  H    Isotropic =    26.1844   Anisotropy =     5.2361
   XX=    27.6269   YX=    -0.8619   ZX=     0.0000
   XY=     1.9790   YY=    29.5229   ZY=     0.0000
   XZ=     0.0000   YZ=     0.0000   ZZ=    21.4036
   Eigenvalues:    21.4036    27.4746    29.6752
      5  Cl   Isotropic =   715.0902   Anisotropy =   458.2576
   XX=   494.2523   YX=   -35.9437   ZX=     0.0000
   XY=    23.0426   YY=  1020.5162   ZY=     0.0000
   XZ=     0.0000   YZ=     0.0000   ZZ=   630.5022
   Eigenvalues:   494.1733   630.5022  1020.5953
      6  H    Isotropic =    26.1966   Anisotropy =     6.9222
   XX=    28.7398   YX=     0.6382   ZX=     0.0000
   XY=     3.4164   YY=    28.8276   ZY=     0.0000
   XZ=     0.0000   YZ=     0.0000   ZZ=    21.0226
   Eigenvalues:    21.0226    26.7559    30.8115
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (A') (A') (A') (A') (A") (A') (A') (A') (A') (A')
                 (A') (A") (A') (A') (A") (A') (A') (A") (A') (A')
                 (A") (A') (A') (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')
 The electronic state is 1-A'.
 Alpha  occ. eigenvalues -- -482.92701-101.56595 -61.88935 -56.41056 -56.40649
 Alpha  occ. eigenvalues --  -56.40645 -10.26484 -10.25866  -9.48206  -8.60129
 Alpha  occ. eigenvalues --   -7.24625  -7.23618  -7.23591  -6.55568  -6.54230
 Alpha  occ. eigenvalues --   -6.54209  -2.67131  -2.66749  -2.66734  -2.65666
 Alpha  occ. eigenvalues --   -2.65666  -0.89028  -0.82416  -0.73123  -0.59231
 Alpha  occ. eigenvalues --   -0.48679  -0.46765  -0.39619  -0.38704  -0.33129
 Alpha  occ. eigenvalues --   -0.32816  -0.30185  -0.25770
 Alpha virt. eigenvalues --   -0.02104  -0.01517   0.03005   0.11151   0.18594
 Alpha virt. eigenvalues --    0.23274   0.29126   0.36689   0.38929   0.41159
 Alpha virt. eigenvalues --    0.43720   0.43932   0.44812   0.45591   0.45796
 Alpha virt. eigenvalues --    0.46391   0.48732   0.50135   0.58765   0.59001
 Alpha virt. eigenvalues --    0.64077   0.74301   0.75855   0.79672   0.84139
 Alpha virt. eigenvalues --    0.85032   0.85890   0.86264   0.87364   0.90535
 Alpha virt. eigenvalues --    1.02093   1.05304   1.16017   1.28187   1.43399
 Alpha virt. eigenvalues --    1.54788   1.58571   1.86943   1.90635   1.93086
 Alpha virt. eigenvalues --    2.07744   2.27478   2.35209   2.56315   2.69411
 Alpha virt. eigenvalues --    4.02661   4.14989   4.31460   8.57815  72.57639
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.106024   0.617522  -0.054221  -0.052031   0.234817   0.368449
     2  C    0.617522   4.963817   0.271979   0.370282  -0.070243  -0.047473
     3  Br  -0.054221   0.271979  34.885432  -0.034805   0.004304   0.000875
     4  H   -0.052031   0.370282  -0.034805   0.510848   0.001077   0.004838
     5  Cl   0.234817  -0.070243   0.004304   0.001077  16.870086  -0.035124
     6  H    0.368449  -0.047473   0.000875   0.004838  -0.035124   0.503301
 Mulliken charges:
               1
     1  C   -0.220560
     2  C   -0.105883
     3  Br  -0.073564
     4  H    0.199791
     5  Cl  -0.004916
     6  H    0.205132
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C   -0.015428
     2  C    0.093908
     3  Br  -0.073564
     5  Cl  -0.004916
 Electronic spatial extent (au):  <R**2>=            975.2244
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.0220    Y=             -0.2480    Z=              0.0000  Tot=              0.2490
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -40.3500   YY=            -43.9416   ZZ=            -43.9322
   XY=             -1.6253   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              2.3913   YY=             -1.2003   ZZ=             -1.1909
   XY=             -1.6253   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -9.0269  YYY=            -48.5334  ZZZ=              0.0000  XYY=             -6.4474
  XXY=            -12.1240  XXZ=              0.0000  XZZ=             -3.5436  YZZ=            -13.8640
  YYZ=              0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -136.7390 YYYY=           -867.6965 ZZZZ=            -47.7864 XXXY=           -122.0696
 XXXZ=              0.0000 YYYX=           -117.6668 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=           -180.7990 XXZZ=            -32.5039 YYZZ=           -164.6463
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=            -40.3009
 N-N= 2.630170610360D+02 E-N=-7.932035680711D+03  KE= 3.091464108592D+03
 Symmetry A'   KE= 2.666378116179D+03
 Symmetry A"   KE= 4.250859924122D+02
 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C2H2Br1Cl1\AVANAARTSEN\26-Jan-
 2019\0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\(E)-1-bromo-2-chloroe
 thene\\0,1\C\C,1,1.309\Br,2,1.91,1,120.\H,2,1.09,1,120.,3,180.,0\Cl,1,
 1.76,2,120.,3,180.,0\H,1,1.09,2,120.,3,0.,0\\Version=EM64L-G09RevD.01\
 State=1-A'\HF=-3109.2834434\RMSD=5.587e-09\Dipole=0.08019,0.,0.0562827
 \Quadrupole=0.821608,-0.8854352,0.0638271,0.,-1.7604483,0.\PG=CS [SG(C
 2H2Br1Cl1)]\\@


 HERE WE GO......
 SLIDING DOWN THE RAZOR BLADE OF LIFE......
                                 TOM LEHRER
 Job cpu time:       0 days  0 hours  0 minutes  9.8 seconds.
 File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 09 at Sat Jan 26 15:53:50 2019.