G09 Keyword: Semi-Empirical

RM1 may be used in Gaussian 09

 

RM1 parameters can be specified in Gaussian 09 in two different formats: Gaussian and MOPAC, via the Input and MOPACExternal options (respectively).

This is fully described in: http://www.gaussian.com/g_tech/g_ur/k_semiempirical.htm

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

If you decide to use the Input keyword, be sure to define the method as AM1:

Initial section of global parameters.


Method=8 CoreType=1
****

That done, any AM1 calculations performed in Gaussian 09 will actually be RM1 calculations.

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

On the other hand, if you decide to use the MOPACExternal keyword, be sure to again define the method as AM1 because RM1 uses the same formulas as AM1, but the parameters are much newer and better.

AM1=MOPACExternal

Here is an example of MOPAC External data for all RM1 atoms, printed by MOPAC using its HCORE keyword:


 PARAMETER VALUES USED IN THE CALCULATION
 
  NI    TYPE        VALUE     UNIT
 
 
   1  USS     -11.96067700  EV        ONE-CENTER ENERGY FOR S
   1  ZS        1.08267370  AU        ORBITAL EXPONENT  FOR S
   1  BETAS    -5.76544470  EV        BETA PARAMETER    FOR S
   1  ALP       3.06835950  (1/A)     ALPHA PARAMETER   FOR CORE
   1  GSS      13.98321300  EV        ONE-CENTER INTEGRAL (SS,SS)
   1  PO1       0.97300182  BOHR      KLOPMAN-OHNO TERM, SS, L=0
   1  PO7       0.97300182  BOHR      KLOPMAN-OHNO TERM, PP, L=0
   1  PO9       0.97300182  BOHR      KLOPMAN-OHNO TERM, CORE
   1  CORE      1.00000000  E         CORE CHARGE
   1  EHEAT    52.10200000  KCAL/MOL  HEAT OF FORMATION OF THE ATOM (EXP)
   1  EISOL   -11.96067700  EV        TOTAL ENERGY OF THE ATOM (CALC)
   1  FN11      0.10288880  CORE-CORE VDW MULTIPLIER 1
   1  FN21      5.90172270  CORE-CORE VDW EXPONENT 1
   1  FN31      1.17501180  CORE-CORE VDW POSITION 1
   1  FN12      0.06457450  CORE-CORE VDW MULTIPLIER 2
   1  FN22      6.41785670  CORE-CORE VDW EXPONENT 2
   1  FN32      1.93844480  CORE-CORE VDW POSITION 2
   1  FN13     -0.03567390  CORE-CORE VDW MULTIPLIER 3
   1  FN23      2.80473130  CORE-CORE VDW EXPONENT 3
   1  FN33      1.63655240  CORE-CORE VDW POSITION 3
 
   6  USS     -51.72556030  EV        ONE-CENTER ENERGY FOR S
   6  UPP     -39.40728940  EV        ONE-CENTER ENERGY FOR P
   6  ZS        1.85018800  AU        ORBITAL EXPONENT  FOR S
   6  ZP        1.76830090  AU        ORBITAL EXPONENT  FOR P
   6  BETAS   -15.45932430  EV        BETA PARAMETER    FOR S
   6  BETAP    -8.23608640  EV        BETA PARAMETER    FOR P
   6  ALP       2.79282080  (1/A)     ALPHA PARAMETER   FOR CORE
   6  GSS      13.05312440  EV        ONE-CENTER INTEGRAL (SS,SS)
   6  GPP      10.95113740  EV        ONE-CENTER INTEGRAL (PP,PP)
   6  GSP      11.33479390  EV        ONE-CENTER INTEGRAL (SS,PP)
   6  GP2       9.72395100  EV        ONE-CENTER INTEGRAL (PP*,PP*)
   6  HSP       1.55215130  EV        ONE-CENTER INTEGRAL (SP,SP)
   6  DD2       0.79675713  BOHR      CHARGE SEPARATION, SP, L=1
   6  DD3       0.97950004  BOHR      CHARGE SEPARATION, PP, L=2
   6  PO1       1.04233219  BOHR      KLOPMAN-OHNO TERM, SS, L=0
   6  PO2       0.98089087  BOHR      KLOPMAN-OHNO TERM, SP, L=1
   6  PO3       0.75588584  BOHR      KLOPMAN-OHNO TERM, PP, L=2
   6  PO7       1.04233219  BOHR      KLOPMAN-OHNO TERM, PP, L=0
   6  PO9       1.04233219  BOHR      KLOPMAN-OHNO TERM, CORE
   6  CORE      4.00000000  E         CORE CHARGE
   6  EHEAT   170.89000000  KCAL/MOL  HEAT OF FORMATION OF THE ATOM (EXP)
   6  EISOL  -117.86734420  EV        TOTAL ENERGY OF THE ATOM (CALC)
   6  FN11      0.07462270  CORE-CORE VDW MULTIPLIER 1
   6  FN21      5.73921600  CORE-CORE VDW EXPONENT 1
   6  FN31      1.04396980  CORE-CORE VDW POSITION 1
   6  FN12      0.01177050  CORE-CORE VDW MULTIPLIER 2
   6  FN22      6.92401730  CORE-CORE VDW EXPONENT 2
   6  FN32      1.66159570  CORE-CORE VDW POSITION 2
   6  FN13      0.03720660  CORE-CORE VDW MULTIPLIER 3
   6  FN23      6.26158940  CORE-CORE VDW EXPONENT 3
   6  FN33      1.63158720  CORE-CORE VDW POSITION 3
   6  FN14     -0.00270660  CORE-CORE VDW MULTIPLIER 4
   6  FN24      9.00003730  CORE-CORE VDW EXPONENT 4
   6  FN34      2.79557900  CORE-CORE VDW POSITION 4
 
   7  USS     -70.85123720  EV        ONE-CENTER ENERGY FOR S
   7  UPP     -57.97730920  EV        ONE-CENTER ENERGY FOR P
   7  ZS        2.37447160  AU        ORBITAL EXPONENT  FOR S
   7  ZP        1.97812570  AU        ORBITAL EXPONENT  FOR P
   7  BETAS   -20.87124550  EV        BETA PARAMETER    FOR S
   7  BETAP   -16.67171850  EV        BETA PARAMETER    FOR P
   7  ALP       2.96422540  (1/A)     ALPHA PARAMETER   FOR CORE
   7  GSS      13.08736230  EV        ONE-CENTER INTEGRAL (SS,SS)
   7  GPP      13.69924320  EV        ONE-CENTER INTEGRAL (PP,PP)
   7  GSP      13.21226830  EV        ONE-CENTER INTEGRAL (SS,PP)
   7  GP2      11.94103950  EV        ONE-CENTER INTEGRAL (PP*,PP*)
   7  HSP       5.00000850  EV        ONE-CENTER INTEGRAL (SP,SP)
   7  DD2       0.64956197  BOHR      CHARGE SEPARATION, SP, L=1
   7  DD3       0.87560199  BOHR      CHARGE SEPARATION, PP, L=2
   7  PO1       1.03960534  BOHR      KLOPMAN-OHNO TERM, SS, L=0
   7  PO2       0.51514392  BOHR      KLOPMAN-OHNO TERM, SP, L=1
   7  PO3       0.62316585  BOHR      KLOPMAN-OHNO TERM, PP, L=2
   7  PO7       1.03960534  BOHR      KLOPMAN-OHNO TERM, PP, L=0
   7  PO9       1.03960534  BOHR      KLOPMAN-OHNO TERM, CORE
   7  CORE      5.00000000  E         CORE CHARGE
   7  EHEAT   113.00000000  KCAL/MOL  HEAT OF FORMATION OF THE ATOM (EXP)
   7  EISOL  -205.08764245  EV        TOTAL ENERGY OF THE ATOM (CALC)
   7  FN11      0.06073380  CORE-CORE VDW MULTIPLIER 1
   7  FN21      4.58892950  CORE-CORE VDW EXPONENT 1
   7  FN31      1.37873880  CORE-CORE VDW POSITION 1
   7  FN12      0.02438560  CORE-CORE VDW MULTIPLIER 2
   7  FN22      4.62730520  CORE-CORE VDW EXPONENT 2
   7  FN32      2.08370700  CORE-CORE VDW POSITION 2
   7  FN13     -0.02283430  CORE-CORE VDW MULTIPLIER 3
   7  FN23      2.05274660  CORE-CORE VDW EXPONENT 3
   7  FN33      1.86763820  CORE-CORE VDW POSITION 3
 
   8  USS     -96.94948070  EV        ONE-CENTER ENERGY FOR S
   8  UPP     -77.89092980  EV        ONE-CENTER ENERGY FOR P
   8  ZS        3.17936910  AU        ORBITAL EXPONENT  FOR S
   8  ZP        2.55361910  AU        ORBITAL EXPONENT  FOR P
   8  BETAS   -29.85101210  EV        BETA PARAMETER    FOR S
   8  BETAP   -29.15101310  EV        BETA PARAMETER    FOR P
   8  ALP       4.17196720  (1/A)     ALPHA PARAMETER   FOR CORE
   8  GSS      14.00242790  EV        ONE-CENTER INTEGRAL (SS,SS)
   8  GPP      14.14515140  EV        ONE-CENTER INTEGRAL (PP,PP)
   8  GSP      14.95625040  EV        ONE-CENTER INTEGRAL (SS,PP)
   8  GP2      12.70325500  EV        ONE-CENTER INTEGRAL (PP*,PP*)
   8  HSP       3.93217160  EV        ONE-CENTER INTEGRAL (SP,SP)
   8  DD2       0.48867006  BOHR      CHARGE SEPARATION, SP, L=1
   8  DD3       0.67827297  BOHR      CHARGE SEPARATION, PP, L=2
   8  PO1       0.97166661  BOHR      KLOPMAN-OHNO TERM, SS, L=0
   8  PO2       0.49674106  BOHR      KLOPMAN-OHNO TERM, SP, L=1
   8  PO3       0.55845556  BOHR      KLOPMAN-OHNO TERM, PP, L=2
   8  PO7       0.97166661  BOHR      KLOPMAN-OHNO TERM, PP, L=0
   8  PO9       0.97166661  BOHR      KLOPMAN-OHNO TERM, CORE
   8  CORE      6.00000000  E         CORE CHARGE
   8  EHEAT    59.55900000  KCAL/MOL  HEAT OF FORMATION OF THE ATOM (EXP)
   8  EISOL  -312.04035410  EV        TOTAL ENERGY OF THE ATOM (CALC)
   8  FN11      0.23093550  CORE-CORE VDW MULTIPLIER 1
   8  FN21      5.21828740  CORE-CORE VDW EXPONENT 1
   8  FN31      0.90363560  CORE-CORE VDW POSITION 1
   8  FN12      0.05859870  CORE-CORE VDW MULTIPLIER 2
   8  FN22      7.42932930  CORE-CORE VDW EXPONENT 2
   8  FN32      1.51754610  CORE-CORE VDW POSITION 2
 
   9  USS    -134.18369590  EV        ONE-CENTER ENERGY FOR S
   9  UPP    -107.84660920  EV        ONE-CENTER ENERGY FOR P
   9  ZS        4.40337910  AU        ORBITAL EXPONENT  FOR S
   9  ZP        2.64841560  AU        ORBITAL EXPONENT  FOR P
   9  BETAS   -70.00000510  EV        BETA PARAMETER    FOR S
   9  BETAP   -32.67982710  EV        BETA PARAMETER    FOR P
   9  ALP       6.00000060  (1/A)     ALPHA PARAMETER   FOR CORE
   9  GSS      16.72091320  EV        ONE-CENTER INTEGRAL (SS,SS)
   9  GPP      15.22581030  EV        ONE-CENTER INTEGRAL (PP,PP)
   9  GSP      16.76142630  EV        ONE-CENTER INTEGRAL (SS,PP)
   9  GP2      14.86578680  EV        ONE-CENTER INTEGRAL (PP*,PP*)
   9  HSP       1.99766170  EV        ONE-CENTER INTEGRAL (SP,SP)
   9  DD2       0.34889274  BOHR      CHARGE SEPARATION, SP, L=1
   9  DD3       0.65399509  BOHR      CHARGE SEPARATION, PP, L=2
   9  PO1       0.81369310  BOHR      KLOPMAN-OHNO TERM, SS, L=0
   9  PO2       0.54198724  BOHR      KLOPMAN-OHNO TERM, SP, L=1
   9  PO3       0.80173353  BOHR      KLOPMAN-OHNO TERM, PP, L=2
   9  PO7       0.81369310  BOHR      KLOPMAN-OHNO TERM, PP, L=0
   9  PO9       0.81369310  BOHR      KLOPMAN-OHNO TERM, CORE
   9  CORE      7.00000000  E         CORE CHARGE
   9  EHEAT    18.89000000  KCAL/MOL  HEAT OF FORMATION OF THE ATOM (EXP)
   9  EISOL  -484.59570210  EV        TOTAL ENERGY OF THE ATOM (CALC)
   9  FN11      0.40302030  CORE-CORE VDW MULTIPLIER 1
   9  FN21      7.20441960  CORE-CORE VDW EXPONENT 1
   9  FN31      0.81653010  CORE-CORE VDW POSITION 1
   9  FN12      0.07085830  CORE-CORE VDW MULTIPLIER 2
   9  FN22      9.00001560  CORE-CORE VDW EXPONENT 2
   9  FN32      1.43802380  CORE-CORE VDW POSITION 2
 
  15  USS     -41.81533180  EV        ONE-CENTER ENERGY FOR S
  15  UPP     -34.38342530  EV        ONE-CENTER ENERGY FOR P
  15  ZS        2.12240120  AU        ORBITAL EXPONENT  FOR S
  15  ZP        1.74327950  AU        ORBITAL EXPONENT  FOR P
  15  BETAS    -6.13514970  EV        BETA PARAMETER    FOR S
  15  BETAP    -5.94442130  EV        BETA PARAMETER    FOR P
  15  ALP       1.90993290  (1/A)     ALPHA PARAMETER   FOR CORE
  15  GSS      11.08059260  EV        ONE-CENTER INTEGRAL (SS,SS)
  15  GPP       7.60417560  EV        ONE-CENTER INTEGRAL (PP,PP)
  15  GSP       5.68339200  EV        ONE-CENTER INTEGRAL (SS,PP)
  15  GP2       7.40265180  EV        ONE-CENTER INTEGRAL (PP*,PP*)
  15  HSP       1.16181790  EV        ONE-CENTER INTEGRAL (SP,SP)
  15  DD2       1.01069547  BOHR      CHARGE SEPARATION, SP, L=1
  15  DD3       1.35745984  BOHR      CHARGE SEPARATION, PP, L=2
  15  PO1       1.22788484  BOHR      KLOPMAN-OHNO TERM, SS, L=0
  15  PO2       1.27157224  BOHR      KLOPMAN-OHNO TERM, SP, L=1
  15  PO3       1.60080066  BOHR      KLOPMAN-OHNO TERM, PP, L=2
  15  PO7       1.22788484  BOHR      KLOPMAN-OHNO TERM, PP, L=0
  15  PO9       1.22788484  BOHR      KLOPMAN-OHNO TERM, CORE
  15  CORE      5.00000000  E         CORE CHARGE
  15  EHEAT    75.57000000  KCAL/MOL  HEAT OF FORMATION OF THE ATOM (EXP)
  15  EISOL  -123.17977890  EV        TOTAL ENERGY OF THE ATOM (CALC)
  15  FN11     -0.41063470  CORE-CORE VDW MULTIPLIER 1
  15  FN21      6.08752830  CORE-CORE VDW EXPONENT 1
  15  FN31      1.31650260  CORE-CORE VDW POSITION 1
  15  FN12     -0.16299290  CORE-CORE VDW MULTIPLIER 2
  15  FN22      7.09472600  CORE-CORE VDW EXPONENT 2
  15  FN32      1.90721320  CORE-CORE VDW POSITION 2
  15  FN13     -0.04887130  CORE-CORE VDW MULTIPLIER 3
  15  FN23      8.99979310  CORE-CORE VDW EXPONENT 3
  15  FN33      2.65857780  CORE-CORE VDW POSITION 3
 
  16  USS     -55.16775120  EV        ONE-CENTER ENERGY FOR S
  16  UPP     -46.52930420  EV        ONE-CENTER ENERGY FOR P
  16  ZS        2.13344310  AU        ORBITAL EXPONENT  FOR S
  16  ZP        1.87460650  AU        ORBITAL EXPONENT  FOR P
  16  BETAS    -1.95910720  EV        BETA PARAMETER    FOR S
  16  BETAP    -8.77430650  EV        BETA PARAMETER    FOR P
  16  ALP       2.44015640  (1/A)     ALPHA PARAMETER   FOR CORE
  16  GSS      12.48828410  EV        ONE-CENTER INTEGRAL (SS,SS)
  16  GPP       8.52301170  EV        ONE-CENTER INTEGRAL (PP,PP)
  16  GSP       8.56910570  EV        ONE-CENTER INTEGRAL (SS,PP)
  16  GP2       7.66863300  EV        ONE-CENTER INTEGRAL (PP*,PP*)
  16  HSP       3.88978930  EV        ONE-CENTER INTEGRAL (SP,SP)
  16  DD2       0.99369207  BOHR      CHARGE SEPARATION, SP, L=1
  16  DD3       1.26236195  BOHR      CHARGE SEPARATION, PP, L=2
  16  PO1       1.08947647  BOHR      KLOPMAN-OHNO TERM, SS, L=0
  16  PO2       0.72142242  BOHR      KLOPMAN-OHNO TERM, SP, L=1
  16  PO3       1.00819946  BOHR      KLOPMAN-OHNO TERM, PP, L=2
  16  PO7       1.08947647  BOHR      KLOPMAN-OHNO TERM, PP, L=0
  16  PO9       1.08947647  BOHR      KLOPMAN-OHNO TERM, CORE
  16  CORE      6.00000000  E         CORE CHARGE
  16  EHEAT    66.40000000  KCAL/MOL  HEAT OF FORMATION OF THE ATOM (EXP)
  16  EISOL  -185.38613805  EV        TOTAL ENERGY OF THE ATOM (CALC)
  16  FN11     -0.74601060  CORE-CORE VDW MULTIPLIER 1
  16  FN21      4.81038000  CORE-CORE VDW EXPONENT 1
  16  FN31      0.59380130  CORE-CORE VDW POSITION 1
  16  FN12     -0.06519290  CORE-CORE VDW MULTIPLIER 2
  16  FN22      7.20760860  CORE-CORE VDW EXPONENT 2
  16  FN32      1.29492010  CORE-CORE VDW POSITION 2
  16  FN13     -0.00655980  CORE-CORE VDW MULTIPLIER 3
  16  FN23      9.00000180  CORE-CORE VDW EXPONENT 3
  16  FN33      1.80060150  CORE-CORE VDW POSITION 3
 
  17  USS    -118.47306920  EV        ONE-CENTER ENERGY FOR S
  17  UPP     -76.35330340  EV        ONE-CENTER ENERGY FOR P
  17  ZS        3.86491070  AU        ORBITAL EXPONENT  FOR S
  17  ZP        1.89593140  AU        ORBITAL EXPONENT  FOR P
  17  BETAS   -19.92430430  EV        BETA PARAMETER    FOR S
  17  BETAP   -11.52935200  EV        BETA PARAMETER    FOR P
  17  ALP       3.69358830  (1/A)     ALPHA PARAMETER   FOR CORE
  17  GSS      15.36023100  EV        ONE-CENTER INTEGRAL (SS,SS)
  17  GPP      12.56502640  EV        ONE-CENTER INTEGRAL (PP,PP)
  17  GSP      13.30671170  EV        ONE-CENTER INTEGRAL (SS,PP)
  17  GP2       9.66397080  EV        ONE-CENTER INTEGRAL (PP*,PP*)
  17  HSP       1.76489900  EV        ONE-CENTER INTEGRAL (SP,SP)
  17  DD2       0.45417884  BOHR      CHARGE SEPARATION, SP, L=1
  17  DD3       1.24816326  BOHR      CHARGE SEPARATION, PP, L=2
  17  PO1       0.88577390  BOHR      KLOPMAN-OHNO TERM, SS, L=0
  17  PO2       0.66759365  BOHR      KLOPMAN-OHNO TERM, SP, L=1
  17  PO3       0.64874734  BOHR      KLOPMAN-OHNO TERM, PP, L=2
  17  PO7       0.88577390  BOHR      KLOPMAN-OHNO TERM, PP, L=0
  17  PO9       0.88577390  BOHR      KLOPMAN-OHNO TERM, CORE
  17  CORE      7.00000000  E         CORE CHARGE
  17  EHEAT    28.99000000  KCAL/MOL  HEAT OF FORMATION OF THE ATOM (EXP)
  17  EISOL  -382.47009440  EV        TOTAL ENERGY OF THE ATOM (CALC)
  17  FN11      0.12947110  CORE-CORE VDW MULTIPLIER 1
  17  FN21      2.97724420  CORE-CORE VDW EXPONENT 1
  17  FN31      1.46749780  CORE-CORE VDW POSITION 1
  17  FN12      0.00288900  CORE-CORE VDW MULTIPLIER 2
  17  FN22      7.09827590  CORE-CORE VDW EXPONENT 2
  17  FN32      2.50002720  CORE-CORE VDW POSITION 2
 
  35  USS    -113.48398180  EV        ONE-CENTER ENERGY FOR S
  35  UPP     -76.18720020  EV        ONE-CENTER ENERGY FOR P
  35  ZS        5.73157210  AU        ORBITAL EXPONENT  FOR S
  35  ZP        2.03147580  AU        ORBITAL EXPONENT  FOR P
  35  BETAS    -1.34139840  EV        BETA PARAMETER    FOR S
  35  BETAP    -8.20225990  EV        BETA PARAMETER    FOR P
  35  ALP       2.86710530  (1/A)     ALPHA PARAMETER   FOR CORE
  35  GSS      17.11563070  EV        ONE-CENTER INTEGRAL (SS,SS)
  35  GPP      10.73546290  EV        ONE-CENTER INTEGRAL (PP,PP)
  35  GSP      15.62419250  EV        ONE-CENTER INTEGRAL (SS,PP)
  35  GP2       8.86056200  EV        ONE-CENTER INTEGRAL (PP*,PP*)
  35  HSP       2.23512760  EV        ONE-CENTER INTEGRAL (SP,SP)
  35  DD2       0.20990053  BOHR      CHARGE SEPARATION, SP, L=1
  35  DD3       1.47675892  BOHR      CHARGE SEPARATION, PP, L=2
  35  PO1       0.79492786  BOHR      KLOPMAN-OHNO TERM, SS, L=0
  35  PO2       0.37978044  BOHR      KLOPMAN-OHNO TERM, SP, L=1
  35  PO3       0.85275294  BOHR      KLOPMAN-OHNO TERM, PP, L=2
  35  PO7       0.79492786  BOHR      KLOPMAN-OHNO TERM, PP, L=0
  35  PO9       0.79492786  BOHR      KLOPMAN-OHNO TERM, CORE
  35  CORE      7.00000000  E         CORE CHARGE
  35  EHEAT    26.74000000  KCAL/MOL  HEAT OF FORMATION OF THE ATOM (EXP)
  35  EISOL  -357.11642690  EV        TOTAL ENERGY OF THE ATOM (CALC)
  35  FN11      0.98689940  CORE-CORE VDW MULTIPLIER 1
  35  FN21      4.28484190  CORE-CORE VDW EXPONENT 1
  35  FN31      2.00019700  CORE-CORE VDW POSITION 1
  35  FN12     -0.92731250  CORE-CORE VDW MULTIPLIER 2
  35  FN22      4.54005910  CORE-CORE VDW EXPONENT 2
  35  FN32      2.01617700  CORE-CORE VDW POSITION 2
 
  53  USS     -74.89997840  EV        ONE-CENTER ENERGY FOR S
  53  UPP     -51.41023800  EV        ONE-CENTER ENERGY FOR P
  53  ZS        2.53003750  AU        ORBITAL EXPONENT  FOR S
  53  ZP        2.31738680  AU        ORBITAL EXPONENT  FOR P
  53  BETAS    -4.19316150  EV        BETA PARAMETER    FOR S
  53  BETAP    -4.40038410  EV        BETA PARAMETER    FOR P
  53  ALP       2.14157090  (1/A)     ALPHA PARAMETER   FOR CORE
  53  GSS      19.99974130  EV        ONE-CENTER INTEGRAL (SS,SS)
  53  GPP       7.30488340  EV        ONE-CENTER INTEGRAL (PP,PP)
  53  GSP       7.68957670  EV        ONE-CENTER INTEGRAL (SS,PP)
  53  GP2       6.85424610  EV        ONE-CENTER INTEGRAL (PP*,PP*)
  53  HSP       1.41602940  EV        ONE-CENTER INTEGRAL (SP,SP)
  53  DD2       1.29634251  BOHR      CHARGE SEPARATION, SP, L=1
  53  DD3       1.56779197  BOHR      CHARGE SEPARATION, PP, L=2
  53  PO1       0.68029338  BOHR      KLOPMAN-OHNO TERM, SS, L=0
  53  PO2       1.34505213  BOHR      KLOPMAN-OHNO TERM, SP, L=1
  53  PO3       1.42342891  BOHR      KLOPMAN-OHNO TERM, PP, L=2
  53  PO7       0.68029338  BOHR      KLOPMAN-OHNO TERM, PP, L=0
  53  PO9       0.68029338  BOHR      KLOPMAN-OHNO TERM, CORE
  53  CORE      7.00000000  E         CORE CHARGE
  53  EHEAT    25.51700000  KCAL/MOL  HEAT OF FORMATION OF THE ATOM (EXP)
  53  EISOL  -248.49332450  EV        TOTAL ENERGY OF THE ATOM (CALC)
  53  FN11     -0.08147720  CORE-CORE VDW MULTIPLIER 1
  53  FN21      1.56065070  CORE-CORE VDW EXPONENT 1
  53  FN31      2.00002060  CORE-CORE VDW POSITION 1
  53  FN12      0.05914990  CORE-CORE VDW MULTIPLIER 2
  53  FN22      5.76111270  CORE-CORE VDW EXPONENT 2
  53  FN32      2.20488800  CORE-CORE VDW POSITION 2