Subject: QUESTIONS ABOUT CH2CL2 CATION

From: "E. Lewars" <[email-masked]>
Date: Sat, 22 Mar 1997 12:31:12 -0500 (EST)

1997 March 22
E. Lewars, Chem Dept, Trent University., Peterborough
--------
Hello,
These questions concern CH2Cl2.+ (the CH2Cl2 radical cation, CH2Cl2 missing
one electron; charge =1, multiplicity =2).   The level I've used is UHF/6-31G*,
for opt + freq.  There are 6 paragraphs, then questions.

JOB 1:
For C2v input (JOB1 below), the result was E=-957.567059 hartree and there
was one imag freq, -241 cm-1.  The imag freq corresponds to motion making
the C-H bonds nonequivalent (--> Cs sym, plane through the H, C, H atoms.
Done with SPARTAN

JOB 2:
For Cs input, plane through the H,C,H, C-H's slightly different (JOB2 below),
the result was E=-957.589530 h, and there was one imag freq, -1290 cm-1
(-1290, cf. -241 for JOB 1). This seems to correspond to expulsion of a Cl
(atom? ion?) and flattening of the remaining CH2Cl unit.
Done with SPARTAN

The optimized structures from JOB1 and JOB2 are different--for example JOB1
has C-Cl 1.7005, and JOB2 1.7719.

Finally, JOB3 has C1 input; this input is the result of a GAUSSIAN 92 opt,
and JOB3 is a SPARTAN single-point calc on the G92-optimized geom.
The optimized geom is very close to Cs (it "wants" to be Cs; one C-Cl
is 1.7018 and the other 1.7019; one C-H is 1.0940 and the other 1.1216, so the
symmetry plane (the sym is *close* to Cs) passes through  the two C-H bonds.
The E is -957.567104, very slightly less than JOB1, and the geoms are
essentially the same . The freqs (not given below) are all real (no imag freq).
The fact that the sym is, *strictly speaking*, C1, rules out this being an
excited state, I think.

>From all this I conclude that at the UHF/6-31G* level the minimum on the
CH2Cl2.+ potential energy surface has Cs sym (JOB 3, C1 very close to C1),
E= -957.567104, C-H 1.094 and 1.122, and both C-Cl's 1.702.

At the MP2(FC)/6-31++G** level, CH2Cl2.+ appears to be C2v, -957.988866, no
imag freqs; but this is *strictly speaking*, C1, very close to C2v. C2v INPUT
CAUSES CONVERGENCE PROBLEMS.
--------------------

QUESTIONS:
1) Why did a Cs input (JOB 2) give a TS (lying below the min of JOB 3) while a C1
   input (JOB 3) gave a minimum close to Cs?
2) Is there some technical reason why a UHF job might need a (slightly) C1
   input to optimize to a minimum?
3) Does anyone have any references to theoretical or exp work on the CH2Cl2
   radical cation?

------------------
  Thanks very much for any help.

  E. Lewars
=========================

JOB 1

CH2Cl2 radical cation, C2v sym (for some reason, the output below says the
sym is C1, but it is C2v; in the "properties package" part of the output, after
the freqs, it correctly identifies the sym as C2v). (Only one opt cycle was
needed because the geom had been opt in an earlier run.)
-------------------------------

SPARTAN AB INITIO PROGRAM:  SGI/4.x  Release 2.1                               

  CH2CL2.+   6-31G*.  INPUT:  C2V  6-31G*, & "NOSYMTRY"                      

  Run type: Geometry optimization
            Numerical Frequency
  Model: UHF/6-31G*         
  Number of shells:  18
     7 S shells
     8 SP shells
     3 6D shells
  Number of basis functions:  57
  Use of molecular symmetry disabled
  Molecular charge:   1
  Spin multiplicity:  2

               Cartesian Coordinates (Angstroms)
    Atom         X             Y             Z     
    ----   ------------- ------------- -------------

    Cl  1    -1.4640472     0.0000000    -0.1982093
    C   2     0.0000000     0.0000000     0.6667378
    H   3     0.0000000     0.8560442     1.3693451
    Cl  4     1.4640472     0.0000000    -0.1982093
    H   5     0.0000000    -0.8560442     1.3693451

  Point Group = C1  Order =  1 Nsymop =  1
  This system has   9 degrees of freedom

 INITIAL HESSIAN OPTION
 Hessian will be taken from archive file

  UHF direct SCF procedure requested

  RMS Density converged to 0.86E-08 in   2 cycles  <S**2> = 0.7623

Cycle no:   1   Energy =    -957.567059103   rmsG = 0.0000   rmsD = 0.0000

CH2CL2.+   6-31G*.  INPUT:  C2V  6-31G*, & "NOSYMTRY"                          

               Cartesian Coordinates (Angstroms)
    Atom         X             Y             Z     
    ----   ------------- ------------- -------------

    Cl  1    -1.4640472     0.0000000    -0.1982093
    C   2     0.0000000     0.0000000     0.6667378
    H   3     0.0000000     0.8560442     1.3693451
    Cl  4     1.4640472     0.0000000    -0.1982093
    H   5     0.0000000    -0.8560442     1.3693451

  E(HF)  =    -957.567059103 a.u.
  ISTATUS =   99

 Estimating Force Constant Matrix by central-differences

  UHF direct SCF procedure requested

  RMS Density converged to 0.46E-08 in  13 cycles  <S**2> = 0.7623

  UHF direct SCF procedure requested

  RMS Density converged to 0.73E-08 in  14 cycles  <S**2> = 0.7623

  UHF direct SCF procedure requested

  RMS Density converged to 0.81E-08 in  15 cycles  <S**2> = 0.7623

  UHF direct SCF procedure requested

  RMS Density converged to 0.83E-08 in  22 cycles  <S**2> = 0.7623

  UHF direct SCF procedure requested

  RMS Density converged to 0.48E-08 in  13 cycles  <S**2> = 0.7623

  UHF direct SCF procedure requested

  RMS Density converged to 0.86E-08 in  14 cycles  <S**2> = 0.7623

  UHF direct SCF procedure requested

  RMS Density converged to 0.95E-08 in  12 cycles  <S**2> = 0.7623

  UHF direct SCF procedure requested

  RMS Density converged to 0.57E-08 in  14 cycles  <S**2> = 0.7623

  UHF direct SCF procedure requested

  RMS Density converged to 0.93E-08 in  14 cycles  <S**2> = 0.7623

  UHF direct SCF procedure requested

  RMS Density converged to 0.66E-08 in  18 cycles  <S**2> = 0.7623

  UHF direct SCF procedure requested

  RMS Density converged to 0.62E-08 in  11 cycles  <S**2> = 0.7623

  UHF direct SCF procedure requested

  RMS Density converged to 0.61E-08 in  16 cycles  <S**2> = 0.7624

  UHF direct SCF procedure requested

  RMS Density converged to 0.61E-08 in  17 cycles  <S**2> = 0.7623

  UHF direct SCF procedure requested

  RMS Density converged to 0.71E-08 in  16 cycles  <S**2> = 0.7623

  UHF direct SCF procedure requested

  RMS Density converged to 0.79E-08 in  16 cycles  <S**2> = 0.7623

  UHF direct SCF procedure requested

  RMS Density converged to 0.32E-08 in  18 cycles  <S**2> = 0.7623

  UHF direct SCF procedure requested

  RMS Density converged to 0.62E-08 in  12 cycles  <S**2> = 0.7623

  UHF direct SCF procedure requested

  RMS Density converged to 0.64E-08 in  18 cycles  <S**2> = 0.7623

  UHF direct SCF procedure requested

  RMS Density converged to 0.50E-08 in  13 cycles  <S**2> = 0.7623

  UHF direct SCF procedure requested

  RMS Density converged to 0.69E-08 in  14 cycles  <S**2> = 0.7623

  UHF direct SCF procedure requested

  RMS Density converged to 0.52E-08 in  25 cycles  <S**2> = 0.7623

  UHF direct SCF procedure requested

  RMS Density converged to 0.67E-08 in  24 cycles  <S**2> = 0.7623

  UHF direct SCF procedure requested

  RMS Density converged to 0.48E-08 in  13 cycles  <S**2> = 0.7623

  UHF direct SCF procedure requested

  RMS Density converged to 0.86E-08 in  14 cycles  <S**2> = 0.7623

  UHF direct SCF procedure requested

  RMS Density converged to 0.61E-08 in  17 cycles  <S**2> = 0.7623

  UHF direct SCF procedure requested

  RMS Density converged to 0.71E-08 in  16 cycles  <S**2> = 0.7623

  UHF direct SCF procedure requested

  RMS Density converged to 0.98E-08 in  16 cycles  <S**2> = 0.7623

  UHF direct SCF procedure requested

  RMS Density converged to 0.33E-08 in  17 cycles  <S**2> = 0.7623

  UHF direct SCF procedure requested

  RMS Density converged to 0.62E-08 in  12 cycles  <S**2> = 0.7623

  UHF direct SCF procedure requested

  RMS Density converged to 0.65E-08 in  18 cycles  <S**2> = 0.7623

 Hessian Estimation Complete

 Normal Modes and Vibrational Frequencies (cm-1)

             -241.09                  349.53                  742.77
                  A                       A                       A 
          X      Y      Z         X      Y      Z         X      Y      Z
   1    0.000  0.120  0.000    -0.636  0.000  0.126    -0.299  0.000 -0.251
   2    0.000 -0.599  0.000     0.000  0.000 -0.369     0.000  0.000  0.815
   3    0.000  0.326 -0.448     0.000 -0.005 -0.105     0.000  0.102  0.071
   4    0.000  0.120  0.000     0.636  0.000  0.126     0.299  0.000 -0.251
   5    0.000  0.326  0.448     0.000  0.005 -0.105     0.000 -0.102  0.071

              996.81                 1117.73                 1249.87
                  A                       A                       A 
          X      Y      Z         X      Y      Z         X      Y      Z
   1   -0.279  0.000 -0.184     0.000 -0.070  0.000     0.076  0.000  0.068
   2    0.818  0.000  0.000     0.000  0.000  0.000     0.001  0.000  0.093
   3    0.232  0.000  0.000     0.704  0.000  0.000    -0.001  0.410 -0.563
   4   -0.279  0.000  0.184     0.000  0.070  0.000    -0.076  0.000  0.068
   5    0.232  0.000  0.000    -0.704  0.000  0.000    -0.001 -0.410 -0.563

             1425.40                 2800.39                 2962.93
                  A                       A                       A 
          X      Y      Z         X      Y      Z         X      Y      Z
   1    0.004  0.000 -0.051     0.000  0.017  0.000     0.007  0.000  0.003
   2   -0.388  0.000  0.000     0.000  0.222  0.000     0.000  0.000  0.218
   3    0.650  0.001 -0.001     0.000 -0.481 -0.494     0.000 -0.567 -0.393
   4    0.003  0.000  0.051     0.000  0.017  0.000    -0.007  0.000  0.003
   5    0.649 -0.001 -0.001     0.000 -0.481  0.494     0.000  0.567 -0.393

    ** ARCHIVE FILE WRITTEN TO UNIT 12 **

  Total Cpu time:      222 mins. 12.72 secs.
  Total Wall time:     473 mins. 49.21 secs.

SPARTAN PROPERTIES PACKAGE:  SGI  Release 2.1                                  

CH2CL2.+   6-31G*.  INPUT:  C2V  6-31G*, & "NOSYMTRY"                          

  Model: UHF     /6-31G*         
  Number of shells:  18
     7 S shells
     8 SP shells
     3 6D shells
  Number of basis functions:  57
  Use of molecular symmetry enabled
  Molecular charge:   1
  Spin multiplicity:  2

              Cartesian Coordinates (Angstroms)
    Atom        X             Y             Z     
    ----  ------------- ------------- -------------

    Cl 1    -1.4640472     0.0000000    -0.1982093
    C  2     0.0000000     0.0000000     0.6667378
    H  3     0.0000000     0.8560442     1.3693451
    Cl 4     1.4640472     0.0000000    -0.1982093
    H  5     0.0000000    -0.8560442     1.3693451

  Point Group = CNV Order =  2 Nsymop =  4
  This system has   4 degrees of freedom

  E(HF) =    -957.567059100

   <S**2> =    0.7623

 Atomic Charges from Electrostatic Potential

 Resolution:   1  points per atomic unit

     Atom     Charge
     ----   -----------

     Cl 1     0.313950
     C  2    -0.147129
     H  3     0.259615
     Cl 4     0.313950
     H  5     0.259615

  Total Charge =  1.000000

  Mulliken Bond Order Matrix

            1          2          3          4          5

   1    0.00000    1.05278    -.00799    0.16250    -.00799
   2    1.05278    0.00000    0.75050    1.05278    0.75050
   3    -.00799    0.75050    0.00000    -.00799    -.00445
   4    0.16250    1.05278    -.00799    0.00000    -.00799
   5    -.00799    0.75050    -.00445    -.00799    0.00000

   Atomic Valencies

     Atom      Valency
     ----      -------

     Cl  1     1.199316
     C   2     3.606575
     H   3     0.730083
     Cl  4     1.199316
     H   5     0.730083

  Free Atomic Valencies

     Atom      Valency
     ----      -------

     Cl  1     0.392851
     C   2     0.097307
     H   3     0.070813
     Cl  4     0.392851
     H   5     0.070813

  Lowdin Bond Order Matrix

            1          2          3          4          5

   1    0.00000    1.26616    0.02403    0.24801    0.02403
   2    1.26616    0.00000    0.79610    1.26616    0.79610
   3    0.02403    0.79610    0.00000    0.02403    0.01046
   4    0.24801    1.26616    0.02403    0.00000    0.02403
   5    0.02403    0.79610    0.01046    0.02403    0.00000

   Atomic Valencies

     Atom      Valency
     ----      -------

     Cl  1     1.562223
     C   2     4.124512
     H   3     0.854608
     Cl  4     1.562223
     H   5     0.854608

  Free Atomic Valencies

     Atom      Valency
     ----      -------

     Cl  1     0.387071
     C   2     0.103947
     H   3     0.073273
     Cl  4     0.387071
     H   5     0.073273

   1 imaginary frequencies ignored
   Zero-point vibrational energy is    16.648 kcal/mol

   Standard Thermodynamic quantities at   298.15 K  and     1.00 atm

   Translational Enthalpy:        0.889 kcal/mol
   Rotational Enthalpy:           0.889 kcal/mol
   Vibrational Enthalpy:         16.986 kcal/mol

   Translational Entropy:        39.197  cal/mol.K
   Rotational Entropy:           22.826  cal/mol.K
   Vibrational Entropy:           1.630  cal/mol.K

    ** ARCHIVE FILE WRITTEN TO UNIT 12 **

  Total Cpu time:    0 mins. 32.13 secs.
  Total Wall time:   1 mins.  6.83 secs.

  ISTATUS =    0
======================

JOB 2

SPARTAN AB INITIO PROGRAM:  SGI/R4K  Release 3.1.5                             

  CH2CL2.+   INPUT: (C2V), CL'S "PUSHED OVER" A LITTLE BY ALTERING Y &  Z

  Calculation started: Wed Mar 19 10:34:50 1997

  Run type: Geometry optimization
            Numerical Frequency
  Model: UHF/6-31G*         
  Number of shells:  18
     7 S shells
     8 SP shells
     3 6D shells
  Number of basis functions:  57
  Number of electrons:  41
  Use of molecular symmetry enabled
  Molecular charge:   1
  Spin multiplicity:  2

               Cartesian Coordinates (Angstroms)
    Atom         X             Y             Z     
    ----   ------------- ------------- -------------

    Cl  1    -0.1804905    -1.4640472    -0.0026884
    C   2     0.5927091     0.0000000    -0.0097085
    H   3     1.1872134     0.0000000     0.9246539
    Cl  4    -0.1804905     1.4640472    -0.0026884
    H   5     1.3932108     0.0000000    -0.7749965

  Point Group = CS  Order =  1 Nsymop =  2
  This system has   6 degrees of freedom

  Initial Hessian option
  Hessian will be taken from archive file

  UHF direct SCF procedure requested

  RMS Density converged to 0.64E-08 in  23 cycles  <S**2> = 0.7868

Cycle no:   1   Energy =    -957.5367000 rmsG = 0.0531 rmsD = 0.0410

  UHF direct SCF procedure requested

  RMS Density converged to 0.86E-08 in  19 cycles  <S**2> = 0.7900

Cycle no:   2   Energy =    -957.5707341 rmsG = 0.0267 rmsD = 0.0410

  UHF direct SCF procedure requested

  RMS Density converged to 0.72E-08 in  19 cycles  <S**2> = 0.7868

Cycle no:   3   Energy =    -957.5737465 rmsG = 0.0409 rmsD = 0.0410

  UHF direct SCF procedure requested

  RMS Density converged to 0.70E-08 in  19 cycles  <S**2> = 0.7823

Cycle no:   4   Energy =    -957.5841516 rmsG = 0.0241 rmsD = 0.0292

  UHF direct SCF procedure requested

  RMS Density converged to 0.91E-08 in  16 cycles  <S**2> = 0.7757

Cycle no:   5   Energy =    -957.5882086 rmsG = 0.0112 rmsD = 0.0169

  UHF direct SCF procedure requested

  RMS Density converged to 0.83E-08 in  16 cycles  <S**2> = 0.7718

Cycle no:   6   Energy =    -957.5893785 rmsG = 0.0054 rmsD = 0.0046

  UHF direct SCF procedure requested

  RMS Density converged to 0.42E-08 in  16 cycles  <S**2> = 0.7712

Cycle no:   7   Energy =    -957.5895136 rmsG = 0.0021 rmsD = 0.0012

  UHF direct SCF procedure requested

  RMS Density converged to 0.58E-08 in  13 cycles  <S**2> = 0.7712

Cycle no:   8   Energy =    -957.5895291 rmsG = 0.0004 rmsD = 0.0002

  UHF direct SCF procedure requested

  RMS Density converged to 0.61E-08 in  10 cycles  <S**2> = 0.7712

Cycle no:   9   Energy =    -957.5895297 rmsG = 0.0001 rmsD = 0.0001

CH2CL2.+   INPUT: (C2V), CL'S "PUSHED OVER" A LITTLE BY ALTERING Y & Z

               Cartesian Coordinates (Angstroms)
    Atom         X             Y             Z     
    ----   ------------- ------------- -------------

    Cl  1    -0.2591689    -1.2864773     0.0010381
    C   2     0.9592889     0.0000000    -0.0038423
    H   3     1.5314897     0.0000000     0.9054102
    Cl  4    -0.2591689     1.2864773     0.0010381
    H   5     1.5245213     0.0000000    -0.9176508

  E(HF)  =    -957.5895297 a.u.

 Estimating Force Constant Matrix by central-differences

  UHF direct SCF procedure requested

  RMS Density converged to 0.20E-08 in  36 cycles  <S**2> = 0.7712

  UHF direct SCF procedure requested

  RMS Density converged to 0.41E-08 in  24 cycles  <S**2> = 0.7712

  UHF direct SCF procedure requested

  RMS Density converged to 0.64E-08 in  33 cycles  <S**2> = 0.7711

  UHF direct SCF procedure requested

  RMS Density converged to 0.98E-10 in  28 cycles  <S**2> = 0.7713

  UHF direct SCF procedure requested

  RMS Density converged to 0.55E-08 in  35 cycles  <S**2> = 0.7712

  UHF direct SCF procedure requested

  RMS Density converged to 0.48E-08 in  27 cycles  <S**2> = 0.7712

  UHF direct SCF procedure requested

  RMS Density converged to 0.67E-08 in  22 cycles  <S**2> = 0.7713

  UHF direct SCF procedure requested

  RMS Density converged to 0.77E-08 in  12 cycles  <S**2> = 0.7712

  UHF direct SCF procedure requested

  RMS Density converged to 0.81E-08 in  36 cycles  <S**2> = 0.7710

  UHF direct SCF procedure requested

  RMS Density converged to 0.71E-08 in  22 cycles  <S**2> = 0.7712

  UHF direct SCF procedure requested

  RMS Density converged to 0.78E-08 in  12 cycles  <S**2> = 0.7712

  UHF direct SCF procedure requested

  RMS Density converged to 0.69E-08 in  22 cycles  <S**2> = 0.7712

  UHF direct SCF procedure requested

  RMS Density converged to 0.72E-08 in  12 cycles  <S**2> = 0.7712

  UHF direct SCF procedure requested

  RMS Density converged to 0.64E-08 in  33 cycles  <S**2> = 0.7712

  UHF direct SCF procedure requested

  RMS Density converged to 0.68E-08 in  22 cycles  <S**2> = 0.7712

  UHF direct SCF procedure requested

  RMS Density converged to 0.32E-08 in  14 cycles  <S**2> = 0.7712

  UHF direct SCF procedure requested

  RMS Density converged to 0.68E-08 in  22 cycles  <S**2> = 0.7712

  UHF direct SCF procedure requested

  RMS Density converged to 0.75E-08 in  12 cycles  <S**2> = 0.7712

  UHF direct SCF procedure requested

  RMS Density converged to 0.31E-08 in  35 cycles  <S**2> = 0.7712

  UHF direct SCF procedure requested

  RMS Density converged to 0.69E-08 in  22 cycles  <S**2> = 0.7712

  UHF direct SCF procedure requested

  RMS Density converged to 0.31E-08 in  14 cycles  <S**2> = 0.7712

 Hessian Estimation Complete

 Normal Modes and Vibrational Frequencies (cm-1)

           -1289.94                 288.61                 822.49
               A"                     A'                     A' 
         X      Y      Z        X      Y      Z        X      Y      Z
   1  -0.171 -0.202  0.001    0.096 -0.667  0.000   -0.272 -0.234  0.001
   2   0.000  0.845  0.000   -0.283  0.000  0.001    0.815  0.000 -0.003
   3   0.000 -0.270  0.000   -0.076  0.000 -0.004    0.195  0.000  0.031
   4   0.171 -0.202 -0.001    0.096  0.667  0.000   -0.272  0.234  0.001
   5   0.000 -0.269  0.000   -0.076  0.000  0.005    0.195  0.000 -0.033

            1046.73                1100.96                1213.52
               A'                     A"                     A" 
         X      Y      Z        X      Y      Z        X      Y      Z
   1   0.000  0.000 -0.092    0.213  0.175 -0.001    0.000  0.000  0.084
   2   0.002  0.000  0.443    0.000 -0.232  0.000    0.000  0.000  0.000
   3   0.586  0.000 -0.224    0.000 -0.631  0.000    0.000 -0.701  0.000
   4   0.000  0.000 -0.092   -0.213  0.175  0.001    0.000  0.000 -0.084
   5  -0.587  0.000 -0.220    0.000 -0.629  0.000    0.000  0.703  0.000

            1588.52                3350.88                3468.48
               A'                     A'                     A' 
         X      Y      Z        X      Y      Z        X      Y      Z
   1  -0.020 -0.009  0.000   -0.002 -0.001  0.000    0.000  0.000  0.002
   2  -0.258  0.000  0.001    0.215  0.000 -0.003   -0.003  0.000 -0.336
   3   0.562  0.000 -0.389   -0.356  0.000 -0.586    0.348  0.000  0.574
   4  -0.020  0.009  0.000   -0.002  0.001  0.000    0.000  0.000  0.002
   5   0.565  0.000  0.384   -0.357  0.000  0.597   -0.339  0.000  0.568

    ** Archive file written to unit 12 **

  Total Cpu time:      180 mins. 58.37 secs.
  Total Wall time:     186 mins. 12.25 secs.

  Calculation finished: Wed Mar 19 13:41:04 1997

SPARTAN PROPERTIES PACKAGE:  SGI  Release 3.1.6                                

SPARTAN PROPERTIES PACKAGE:  SGI  Release 3.1.6                                

SPARTAN PROPERTIES PACKAGE:  SGI  Release 3.1.6                                

CH2CL2.+   INPUT: (C2V), CL'S "PUSHED OVER" A LITTLE BY ALTERING Y & Z

  Model: UHF     /6-31G*         
  Number of shells:  18
     7 S shells
     8 SP shells
     3 6D shells
  Number of basis functions:  57
  Use of molecular symmetry enabled
  Molecular charge:   1
  Spin multiplicity:  2

              Cartesian Coordinates (Angstroms)
    Atom        X             Y             Z     
    ----  ------------- ------------- -------------

    Cl 1    -0.2591689    -1.2864773     0.0010381
    C  2     0.9592889     0.0000000    -0.0038423
    H  3     1.5314897     0.0000000     0.9054102
    Cl 4    -0.2591689     1.2864773     0.0010381
    H  5     1.5245213     0.0000000    -0.9176508

  Point Group = CS  Order =  1 Nsymop =  2
  This system has   6 degrees of freedom

  E(HF)  =    -957.589529700

   <S**2> =    0.7712

 Atomic Charges from Electrostatic Potential

 Resolution:   1  points per atomic unit

   4331 of  11109 gridpoints used in calculation

     Atom     Charge
     ----   -----------

     Cl 1     0.322274
     C  2    -0.174938
     H  3     0.265637
     Cl 4     0.322274
     H  5     0.264752

  Total Charge =  1.000000

  RMS fit:    2.144040
  RRMS fit:   0.026285

  Dipole moment from formal charges:

  x =   2.2839, y =   0.0000, z =  -0.0053  =   2.2839 debye

  Mulliken Bond Order Matrix

            1          2          3          4          5

   1    0.00000    0.92536    -.00366    0.18973    -.00364
   2    0.92536    0.00000    0.84724    0.92536    0.84722
   3    -.00366    0.84724    0.00000    -.00366    -.00426
   4    0.18973    0.92536    -.00366    0.00000    -.00364
   5    -.00364    0.84722    -.00426    -.00364    0.00000

   Atomic Valencies

     Atom      Valency
     ----      -------

     Cl  1     1.107782
     C   2     3.545188
     H   3     0.835650
     Cl  4     1.107782
     H   5     0.835667

  Free Atomic Valencies

     Atom      Valency
     ----      -------

     Cl  1     0.513225
     C   2     0.016058
     H   3    -0.000024
     Cl  4     0.513225
     H   5    -0.000024

  Lowdin Bond Order Matrix

            1          2          3          4          5

   1    0.00000    1.11507    0.02396    0.28474    0.02397
   2    1.11507    0.00000    0.90108    1.11507    0.90106
   3    0.02396    0.90108    0.00000    0.02396    0.00869
   4    0.28474    1.11507    0.02396    0.00000    0.02397
   5    0.02397    0.90106    0.00869    0.02397    0.00000

   Atomic Valencies

     Atom      Valency
     ----      -------

     Cl  1     1.447744
     C   2     4.032275
     H   3     0.957693
     Cl  4     1.447744
     H   5     0.957687

  Free Atomic Valencies

     Atom      Valency
     ----      -------

     Cl  1     0.510781
     C   2     0.020847
     H   3     0.000026
     Cl  4     0.510781
     H   5     0.000026

   1 imaginary frequencies ignored
  Zero-point vibrational energy is    18.413 kcal/mol

  Standard Thermodynamic quantities at   298.15 K  and     1.00 atm

  Translational Enthalpy:        0.889 kcal/mol
  Rotational Enthalpy:           0.889 kcal/mol
  Vibrational Enthalpy:         18.778 kcal/mol

  Translational Entropy:        39.197  cal/mol.K
  Rotational Entropy:           24.284  cal/mol.K
  Vibrational Entropy:           1.859  cal/mol.K

    ** Property archive file written to unit 12 **

  Total Cpu time:    0 mins. 24.33 secs.
  Total Wall time:   0 mins. 50.40 secs.

====================================

JOB3(single-point calc on the optimized geom from Gaussian 92)

SPARTAN AB INITIO PROGRAM:  SGI/R4K  Release 3.1.5                             

  CH2CL2.+,  GAUSSIAN 92 GEOM THAT GAVE NO IMAG. FREQS (G92 E=-957.567104)   

  Calculation started: Sun Mar  9 15:02:00 1997

  Run type: Single point energy
  Model: UHF/6-31G*         
  Number of shells:  18
     7 S shells
     8 SP shells
     3 6D shells
  Number of basis functions:  57
  Number of electrons:  41
  Use of molecular symmetry disabled
  Molecular charge:   1
  Spin multiplicity:  2

               Cartesian Coordinates (Angstroms)
    Atom         X             Y             Z     
    ----   ------------- ------------- -------------

    C   1    -0.5748082    -0.0045000    -0.3391425
    Cl  2    -0.5748082    -0.0045000     1.3626575
    Cl  3     0.9149428    -0.0045000    -1.1620075
    H   4    -1.0841932     0.9485840    -0.6393825
    H   5    -1.2492462    -0.7685860    -0.7368135

  Point Group = C1  Order =  1 Nsymop =  1
  This system has   9 degrees of freedom

  SCF converged to 0.96E-06 in  20 cycles. <S**2> = 0.763

  E(HF)  =    -957.5671043 a.u.

    ** Archive file written to unit 12 **

  Total Cpu time:        0 mins. 55.79 secs.
  Total Wall time:       2 mins. 57.89 secs.

  Calculation finished: Sun Mar  9 15:04:58 1997

SPARTAN PROPERTIES PACKAGE:  SGI  Release 3.1.6                                

CH2CL2.+,  GAUSSIAN 92 GEOM THAT GAVE NO IMAG. FREQS (G92 E=-957.567104)       

  Model: UHF     /6-31G*         
  Number of shells:  18
     7 S shells
     8 SP shells
     3 6D shells
  Number of basis functions:  57
  Use of molecular symmetry disabled
  Molecular charge:   1
  Spin multiplicity:  2

              Cartesian Coordinates (Angstroms)
    Atom        X             Y             Z     
    ----  ------------- ------------- -------------

    C  1    -0.5748082    -0.0045000    -0.3391425
    Cl 2    -0.5748082    -0.0045000     1.3626575
    Cl 3     0.9149428    -0.0045000    -1.1620075
    H  4    -1.0841932     0.9485841    -0.6393825
    H  5    -1.2492462    -0.7685859    -0.7368135

  Point Group = C1  Order =  1 Nsymop =  1
  This system has   9 degrees of freedom

  E(HF)  =    -957.567104300

   <S**2> =    0.7633

 Atomic Charges from Electrostatic Potential

 Resolution:   1  points per atomic unit

   4382 of  11109 gridpoints used in calculation

     Atom     Charge
     ----   -----------

     C  1    -0.167156
     Cl 2     0.318791
     Cl 3     0.318897
     H  4     0.271822
     H  5     0.257646

  Total Charge =  1.000000

  RMS fit:    1.789405
  RRMS fit:   0.021905

  Dipole moment from formal charges:

  x =  -1.9784, y =   0.2771, z =  -1.1675  =   2.3139 debye

  Mulliken Bond Order Matrix

            1          2          3          4          5

   1    0.00000    1.05029    1.05039    0.71946    0.78478
   2    1.05029    0.00000    0.15807    -.00984    -.00534
   3    1.05039    0.15807    0.00000    -.00982    -.00530
   4    0.71946    -.00984    -.00982    0.00000    -.00493
   5    0.78478    -.00534    -.00530    -.00493    0.00000

   Atomic Valencies

     Atom      Valency
     ----      -------

     C   1     3.604917
     Cl  2     1.193170
     Cl  3     1.193327
     H   4     0.694869
     H   5     0.769206

  Free Atomic Valencies

     Atom      Valency
     ----      -------

     C   1     0.098835
     Cl  2     0.393137
     Cl  3     0.393448
     H   4     0.100055
     H   5     0.041138

  Lowdin Bond Order Matrix

            1          2          3          4          5

   1    0.00000    1.26572    1.26325    0.76073    0.83368
   2    1.26572    0.00000    0.24411    0.02310    0.02606
   3    1.26325    0.24411    0.00000    0.02298    0.02591
   4    0.76073    0.02310    0.02298    0.00000    0.00934
   5    0.83368    0.02606    0.02591    0.00934    0.00000

   Atomic Valencies

     Atom      Valency
     ----      -------

     C   1     4.123386
     Cl  2     1.558987
     Cl  3     1.556245
     H   4     0.816145
     H   5     0.894985

  Free Atomic Valencies

     Atom      Valency
     ----      -------

     C   1     0.105216
     Cl  2     0.387541
     Cl  3     0.387840
     H   4     0.103019
     H   5     0.042997

    ** Property archive file written to unit 12 **

  Total Cpu time:    0 mins. 24.64 secs.
  Total Wall time:   1 mins. 13.23 secs.