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Van der Waals parameters and atom types

 MMX MNEMO DESCRIPTION             R*         EPS      LPD     IHTYP   IHDON
   TYPE
 26   Ga   TETRA-COORDINATED Ga  1.390       0.200      0        0       0
 34   Brc  COORDINATED AXIAL Br  2.180       0.160      10       0       0
 35   Oe   OXYGEN EQUATORIAL     1.740       0.050      90       0       0
 54   Bra  AXIAL BROMIDE         2.180       0.320      10       0       0


Off-diagonal van der Waals interactions

  MMX  MNEMONIC   KS       L0      
   INT. TYPE
26-34   Ga-Brc  10.000    2.410   
31-34   W5-Brc  10.000    3.040   


Streching and bond moment parameters

  MMX  MNEMONIC   KS       L0       L1     BOND MOM SSLOPE   TSLOPE
   BOND TYPE
13-26   Br-Ga    2.500    2.287    0.000   -1.631    0.000    0.000
26-34   Ga-Brc   2.500    2.327    0.000    2.446    0.000    0.000
31-34   W5-Brc   2.500    2.570    0.000    2.394    0.000    0.000
 1-35    C-Oe    5.360    1.407    0.000    0.719    0.000    0.000
20-35   LP-Oe    4.500    0.600    0.000   -0.286    0.000    0.000
31-35   W5-Oe    4.200    1.812    0.000    1.234    0.000    0.000
31-54   W5-Bra   2.500    2.550    0.000    2.394    0.000    0.000


Bending parameters
                      
  MMX      MENMONIC       KS       TYPE-1      TYPE-2      TYPE-3
     ANGLE TYPE                   (-CR2-)      (-CRH-)     (-CH2-)
 1- 1-35    C- C-Oe     0.700     107.500       0.000       0.000
 5- 1-35    H- C-Oe     0.540     106.700       0.000       0.000
 1- 2-31    C-Cc-W5     0.550     127.500     140.500     115.000
13-26-13   Br-Ga-Br     0.200     112.900       0.000       0.000
13-26-34   Br-Ga-Brc    0.200     112.300       0.000       0.000
 2-31-34   Cc-W5-Brc    0.600     101.400       0.000       0.000
 2-31-35   Cc-W5-Oe     0.410     103.000       0.000       0.000
34-31-35  Brc-W5-Oe     0.310      79.300       0.000       0.000
35-31-35   Oe-W5-Oe     0.520     156.500       0.000       0.000
 2-31-54   Cc-W5-Bra    0.300     102.500       0.000       0.000
34-31-54  Brc-W5-Bra    0.600     163.500       0.000       0.000
35-31-54   Oe-W5-Bra    0.310      88.000       0.000       0.000
 1-35-20    C-Oe-LP     0.100     105.160       0.000       0.000       
20-35-20   LP-Oe-LP     0.240     131.000       0.000       0.000
 1-35-31    C-Oe-W5     0.410     147.750       0.000       0.000
20-35-31   LP-Oe-W5     0.400     105.115       0.000       0.000


Torsional parameters:

   MMX          MNEMONIC         V1          V2          V3
   DIHEDRAL ANGLE TYPE
 1- 1- 1-35    C- C- C-Oe      0.100       0.100       0.180
 5- 1- 1-35    H- C- C-Oe      0.000       0.000       0.180
 1- 1-35-31    C- C-Oe-W5      0.000       0.000       0.400
 5- 1-35-31    H- C-Oe-W5      0.000       0.000       0.530
 1- 2-31-34    C-Cc-W5-Brc     0.000       2.370       0.000
 5- 2-31-34    H-Cc-W5-Brc     0.000       4.730       0.000
 1- 2-31-35    C-Cc-W5-Oe      0.000       8.120       0.000
 5- 2-31-35    H-Cc-W5-Oe      0.000       7.580       0.000
 1- 2-31-54    C-Cc-W5-Bra     0.000       2.370       0.000
 5- 2-31-54    H-Cc-W5-Bra     0.000       4.730       0.000
 1-35-31- 2    C-Oe-W5-Cc      0.000       5.000       0.000
 1-35-31-34    C-Oe-W5-Brc     0.000      -1.000       0.000
 1-35-31-35    C-Oe-W5-Oe      0.000       0.500       0.000
 1-35-31-54    C-Oe-W5-Bra     0.000      -1.000       0.000
20-35- 0- 0   LP-Oe- *- *      0.000       0.000       0.000



Modified: Sun Aug 21 16:00:00 1994 GMT
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