Subject: SAM1 results for PF6- annion

From: <[email-masked]>
Date: Wed, 13 Jul 1994 17:11:25 -0600 (CST)

Dear Netters,

  Following are the SAM1 results for the PF6- anion.  SAM1 does include
d-orbitals for heavier main group elements as well as for the transition
metals.  It should be kept in mind that semiempirical methods are best 
applied to predict TRENDS, so basing the feasibility of a study on one 
molecule is sometimes not a good idea.

Andy Holder

-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=
                         DR. ANDREW HOLDER
        Assistant Professor of Computational/Organic Chemistry

Department of Chemistry         ||  Internet Addr: [email-masked]
Univ. of Missouri - Kansas City ||  Phone Number:  (816) 235-2293
Spencer Chemistry, Room 315     ||  FAX Number:    (816) 235-5502
Kansas City, Missouri 64110     ||
-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=

                     SUMMARY OF  SAM1   CALCULATION
                                                       13-Jul-94               
                          AMPAC Version 5.0
                             Presented by:
  
                        Semichem, Inc.
                        7128 Summit
                        Shawnee, KS  66216
                        (913) 268-3271
                        (913) 268-3445 (fax)
  
 F 6 P   
   PF6- (Oh)
   by Jie

     GRADIENT (COMPONENT) TEST WAS SATISFIED IN BFGS OR DFP   
     SCF FIELD WAS ACHIEVED                                   

          HEAT OF FORMATION       =    -547.840570 KCAL
          ELECTRONIC ENERGY       =   -8574.411317 EV
          CORE-CORE REPULSION     =    5677.742587 EV
          GRADIENT NORM           =       0.000405
          DIPOLE                  =       0.000000 DEBYE
          NO. OF FILLED LEVELS    =      24
          CHARGE ON SYSTEM        =      -1
          IONISATION POTENTIAL    =       9.533478 EV
          MOLECULAR POINT GROUP   = OH    0.100000
          MOLECULAR WEIGHT        =     144.964
          COMPUTATION TIME        =       2.67 SECONDS

          FINAL GEOMETRY OBTAINED                                 CHARGE
 SAM1 PRECISE CHARGE=-1 GRAD BONDS T=200
   PF6- (Oh)
   by Jie
  P     0.000000  0    0.000000  0    0.000000  0    0   0   0    2.1500
  F     1.595033  1    0.000000  0    0.000000  0    1   0   0   -0.5250
  F     1.595033  1   90.000000  1    0.000000  0    1   2   0   -0.5250
  F     1.595033  1   90.000000  1   90.000000  1    1   2   3   -0.5250
  F     1.595033  1   90.000000  1   90.000000  1    1   2   4   -0.5250
  F     1.595033  1   90.000000  1   90.000000  1    1   2   5   -0.5250
  F     1.595033  1   90.000000  1  180.000000  1    1   3   2   -0.5250
  0     0.000000  0    0.000000  0    0.000000  0    0   0   0