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BLOCK DATA
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
COMMON /NATORB/ NATORB(107)
***********************************************************************
*
* COMMON BLOCKS FOR AM1
*
***********************************************************************
COMMON /ELEMTS/ ELEMNT(107)
1 /CORE / CORE(107)
2 /MULTIP/ DD(107),QQ(107),AM(107),AD(107),AQ(107)
3 /EXPONT/ ZS(107),ZP(107),ZD(107)
4 /ONELEC/ USS(107),UPP(107),UDD(107)
5 /BETAS / BETAS(107),BETAP(107),BETAD(107)
6 /TWOELE/ GSS(107),GSP(107),GPP(107),GP2(107),HSP(107),
7 GSD(107),GPD(107),GDD(107)
8 /ATOMIC/ EISOL(107),EHEAT(107)
9 /VSIPS / VS(107),VP(107),VD(107)
1 /ISTOPE/ AMS(107)
2 /IDEAA / GUESA1(107,10),GUESA2(107,10),GUESA3(107,10)
3 /IDEAP / GUESP1(107,10),GUESP2(107,10),GUESP3(107,10)
4 /GAUSS / FN1(107),FN2(107)
***********************************************************************
*
* COMMON BLOCKS FOR MNDO
*
***********************************************************************
COMMON /MNDO/ USSM(107), UPPM(107), UDDM(107), ZSM(107),
1ZPM(107), ZDM(107), BETASM(107), BETAPM(107), BETADM(107),
2ALPM(107), EISOLM(107), DDM(107), QQM(107), AMM(107), ADM(107),
3AQM(107) ,GSSM(107), GSPM(107), GPPM(107), GP2M(107), HSPM(107),
4POLVOM(107)
***********************************************************************
*
* COMMON BLOCKS FOR PM3
*
***********************************************************************
COMMON /PM3 / USSPM3(107), UPPPM3(107), UDDPM3(107), ZSPM3(107),
1ZPPM3(107), ZDPM3(107), BETASP(107), BETAPP(107), BETADP(107),
2ALPPM3(107), EISOLP(107), DDPM3(107), QQPM3(107), AMPM3(107),
3ADPM3(107), AQPM3(107) ,GSSPM3(107), GSPPM3(107), GPPPM3(107),
4GP2PM3(107), HSPPM3(107),POLVOP(107)
***********************************************************************
*
* COMMON BLOCKS FOR AM1
*
***********************************************************************
COMMON /AM1BLO/USSAM1(107), UPPAM1(107), UDDAM1(107), ZSAM1(107),
1ZPAM1(107), ZDAM1(107), BETASA(107), BETAPA(107), BETADA(107),
2ALPAM1(107), EISOLA(107), DDAM1(107), QQAM1(107), AMAM1(107),
3ADAM1(107), AQAM1(107) ,GSSAM1(107), GSPAM1(107), GPPAM1(107),
4GP2AM1(107), HSPAM1(107),POLVOA(107)
5 /REFS/ REFMN(107), REFM3(107), REFAM(107), REFPM3(107)
***********************************************************************
*
* COMMON BLOCKS FOR MINDO/3
*
***********************************************************************
COMMON /ONELE3 / USS3(18),UPP3(18)
1 /TWOEL3 / F03(107)
2 /ATOMI3 / EISOL3(18),EHEAT3(18)
3 /BETA3 / BETA3(153)
4 /ALPHA3 / ALP3(153)
5 /EXPON3 / ZS3(18),ZP3(18)
*
* END OF MINDO/3 COMMON BLOCKS
*
C
C ELECTRIC FIELD OPTIONS FOR POLARIZABILITY
C
COMMON /FIELD/ EFIELD(3)
CHARACTER ELEMNT*2, REFMN*80, REFM3*80, REFAM*80, REFPM3*80
DATA EFIELD/0.0D00,0.0D00,0.0D00/
DATA ELEMNT/' H','He',
1 'Li','Be',' B',' C',' N',' O',' F','Ne',
2 'Na','Mg','Al','Si',' P',' S','Cl','Ar',
3 ' K','Ca','Sc','Ti',' V','Cr','Mn','Fe','Co','Ni','Cu',
4 'Zn','Ga','Ge','As','Se','Br','Kr',
5 'Rb','Sr',' Y','Zr','Nb','Mo','Tc','Ru','Rh','Pd','Ag',
6 'Cd','In','Sn','Sb','Te',' I','Xe',
7 'Cs','Ba','La','Ce','Pr','Nd','Pm','Sm','Eu','Gd','Tb','Dy',
8 'Ho','Er','Tm','Yb','Lu','Hf','Ta',' W','Re','Os','Ir','Pt',
9 'Au','Hg','Tl','Pb','Bi','Po','At','Rn',
1 'Fr','Ra','Ac','Th','Pa',' U','Np','Pu','Am','Cm','Bk','Cf','XX',
2 'Fm','Md','Cb','++',' +','--',' -','Tv'/
C
C NATORB IS THE NUMBER OF ATOMIC ORBITALS PER ATOM.
C
DATA NATORB/2*1, 4, 7*4, 0, 7*4, 0, 4, 9*9, 7*4,
12*4, 9*9, 7*4, 2*2, 14*8, 9*9, 7*4, 15*0,1,5*0/
***********************************************************************
* VALENCE SHELLS ARE DEFINED AS *
* PQN VALENCE SHELLS *
* P-GROUP F-GROUP TRANSITION METALS *
* 1 1S *
* 2 2S 2P *
* 3 3S 3P OR 3S 3P 3D *
* 4 4S 4P 4S 4P 3D *
* 5 5S 5P 5S 5P 4D *
* 6 6S 6P 6S 4F 6S 6P 5D *
* 7 NOT ASSIGNED YET ****DO NOT USE**** *
***********************************************************************
DATA POLVOM(1) /0.2287D0/
DATA POLVOM(6) /0.2647D0/
DATA POLVOM(7) /0.3584D0/
DATA POLVOM(8) /0.2324D0/
DATA POLVOM(9) /0.1982D0/
DATA POLVOM(17)/1.3236D0/
DATA POLVOM(35)/2.2583D0/
DATA POLVOM(53)/4.0930D0/
C
C STANDARD ATOMIC MASSES
C
DATA AMS / 1.00790D0, 4.00260D0, 6.94000D0, 9.01218D0,
110.81000D0, 12.01100D0, 14.00670D0, 15.99940D0, 18.99840D0,
220.17900D0, 22.98977D0, 24.30500D0, 26.98154D0, 28.08550D0,
330.97376D0, 32.06000D0, 35.45300D0, 39.94800D0, 39.09830D0,
440.08000D0, 44.95590D0, 47.90000D0, 50.94150D0, 51.99600D0,
554.93800D0, 55.84700D0, 58.93320D0, 58.71000D0, 63.54600D0,
665.38000D0, 69.73500D0, 72.59000D0, 74.92160D0, 78.96000D0,
779.90400D0, 83.80000D0, 85.46780D0, 87.62000D0, 88.90590D0,
891.22000D0, 92.90640D0, 95.94000D0, 98.90620D0, 101.0700D0,
9102.9055D0, 106.4000D0, 107.8680D0, 112.4100D0, 114.8200D0,
1118.6900D0, 121.7500D0, 127.6000D0, 126.9045D0, 131.3000D0,
2132.9054D0, 137.3300D0, 15*0.000D0, 178.4900D0, 180.9479D0,
3183.8500D0, 186.2070D0, 190.2000D0, 192.2200D0, 195.0900D0,
4196.9665D0, 200.5900D0, 204.3700D0, 207.2000D0, 208.9804D0,
518*0.000D0, 1.0079D0, 5*0.000D0/
C
C CORE IS THE CHARGE ON THE ATOM AS SEEN BY THE ELECTRONS
C
DATA CORE/1.D0,0.D0,
1 1.D0,2.D0,3.D0,4.D0,5.D0,6.D0,7.D0,0.D0,
2 1.D0,2.D0,3.D0,4.D0,5.D0,6.D0,7.D0,0.D0,
3 1.D0,2.D0,3.D0,4.D0,5.D0,6.D0,7.D0,8.D0,9.D0,10.D0,11.D0,2.D0,
4 3.D0,4.D0,5.D0,6.D0,7.D0,0.D0,
5 1.D0,2.D0,3.D0,4.D0,5.D0,6.D0,7.D0,8.D0,9.D0,10.D0,11.D0,2.D0,
6 3.D0,4.D0,5.D0,6.D0,7.D0,0.D0,
7 1.D0,2.D0,3.D0,4.D0,5.D0,6.D0,7.D0,8.D0,9.D0,10.D0,
8 11.D0,12.D0,13.D0,14.D0,15.D0,16.D0,
9 3.D0,4.D0,5.D0,6.D0,7.D0,8.D0,9.D0,10.D0,11.D0,2.D0,
1 3.D0,4.D0,5.D0,6.D0,7.D0,0.D0,
2 15*0.D0,1.D0,2.D0,1.D0,-2.D0,-1.D0,0.D0/
C
C ENTHALPIES OF FORMATION OF GASEOUS ATOMS ARE TAKEN FROM \ANNUAL
C REPORTS,1974,71B,P 117\ THERE ARE SOME SIGNIFICANT DIFFERENCES
C BETWEEN THE VALUES REPORTED THERE AND THE VALUES PREVIOUSLY IN
C THE BLOCK DATA OF THIS PROGRAM. ONLY THE THIRD ROW ELEMENTS
C HAVE BEEN UPDATED.
C
* ALL THE OTHER ELEMENTS ARE TAKEN FROM CRC HANDBOOK 1981-1982
DATA EHEAT(1) / 52.102D0/
DATA EHEAT(2) / 0.000D0/
C
DATA EHEAT(3) / 38.410D0/
DATA EHEAT(4) / 76.960D0/
DATA EHEAT(5) /135.700D0/
DATA EHEAT(6) /170.890D0/
DATA EHEAT(7) /113.000D0/
DATA EHEAT(8) / 59.559D0/
DATA EHEAT(9) / 18.890D0/
DATA EHEAT(10) / 0.000D0/
C
DATA EHEAT(11) / 25.850D0/
DATA EHEAT(12) / 35.000D0/
DATA EHEAT(13) / 79.490D0/
DATA EHEAT(14) /108.390D0/
DATA EHEAT(15) / 75.570D0/
DATA EHEAT(16) / 66.400D0/
DATA EHEAT(17) / 28.990D0/
DATA EHEAT(18) / 0.000D0/
C
DATA EHEAT(19) / 21.420D0/
DATA EHEAT(20) / 42.600D0/
DATA EHEAT(21) / 90.300D0/
DATA EHEAT(22) /112.300D0/
DATA EHEAT(23) /122.900D0/
DATA EHEAT(24) / 95.000D0/
DATA EHEAT(25) / 67.700D0/
DATA EHEAT(26) / 99.300D0/
DATA EHEAT(27) /102.400D0/
DATA EHEAT(28) /102.800D0/
DATA EHEAT(29) / 80.700D0/
DATA EHEAT(30) / 31.170D0/
DATA EHEAT(31) / 65.400D0/
DATA EHEAT(32) / 89.500D0/
DATA EHEAT(33) / 72.300D0/
DATA EHEAT(34) / 54.300D0/
DATA EHEAT(35) / 26.740D0/
DATA EHEAT(36) / 0.000D0/
C
DATA EHEAT(37) / 19.600D0/
DATA EHEAT(38) / 39.100D0/
DATA EHEAT(39) /101.500D0/
DATA EHEAT(40) /145.500D0/
DATA EHEAT(41) /172.400D0/
DATA EHEAT(42) /157.300D0/
DATA EHEAT(44) /155.500D0/
DATA EHEAT(45) /133.000D0/
DATA EHEAT(46) / 90.000D0/
DATA EHEAT(47) / 68.100D0/
DATA EHEAT(48) / 26.720D0/
DATA EHEAT(49) / 58.000D0/
DATA EHEAT(50) / 72.200D0/
DATA EHEAT(51) / 63.200D0/
DATA EHEAT(52) / 47.000D0/
DATA EHEAT(53) / 25.517D0/
DATA EHEAT(54) / 0.000D0/
C
DATA EHEAT(55) / 18.700D0/
DATA EHEAT(56) / 42.500D0/
DATA EHEAT(58) /101.300D0/
DATA EHEAT(62) / 49.400D0/
DATA EHEAT(68) / 75.800D0/
DATA EHEAT(70) / 36.350D0/
DATA EHEAT(72) /148.000D0/
DATA EHEAT(73) /186.900D0/
DATA EHEAT(74) /203.100D0/
DATA EHEAT(75) /185.000D0/
DATA EHEAT(76) /188.000D0/
DATA EHEAT(77) /160.000D0/
DATA EHEAT(78) /135.200D0/
DATA EHEAT(79) / 88.000D0/
DATA EHEAT(80) / 14.690D0/
DATA EHEAT(81) / 43.550D0/
DATA EHEAT(82) / 46.620D0/
DATA EHEAT(83) / 50.100D0/
DATA EHEAT(86) / 0.000D0/
DATA EHEAT(102) / 207.0D0/
C
DATA VS(1) / -13.605 /
DATA VS(5)/-15.16D00/
DATA VS(6)/-21.34D00/
DATA VS(7)/-27.51D00/
DATA VS(8)/-35.30D00/
DATA VS(9)/-43.70D00/
DATA VS(14)/-17.82D00/
DATA VS(15)/-21.10D00/
DATA VS(16)/-23.84D00/
DATA VS(17)/-25.26D00/
DATA VP(1) / 0.0D00 /
DATA VP(5)/-8.52D00/
DATA VP(6)/-11.54D00/
DATA VP(7)/-14.34D00/
DATA VP(8)/-17.91D00/
DATA VP(9)/-20.89D00/
DATA VP(14)/-8.51D00/
DATA VP(15)/-10.29D00/
DATA VP(16)/-12.41D00/
DATA VP(17)/-15.09D00/
C DATA NPQ/1,1, 2,2,2,2,2,2,2,2, 3,3,3,3,3,3,3,3, 4,4,4,4,4,4,4,4,
C +4,4,4,4,4,4,4,4,4,4, 5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5/
C
C *** ONE CENTER REPULSION INTEGRALS
C GSS ::= (SS,SS)
C GPP ::= (PP,PP)
C GSP ::= (SS,PP)
C GP2 ::= (PP,P*P*)
C HSP ::= (SP,SP)
************************************************************************
DATA GSSM(1) / 12.848D00 /
DATA GSSM(4)/9.00D00/
DATA GSSM(5)/10.59D00/
DATA GSSM(6) / 12.23D00 /
DATA GSSM(7)/13.59D00/
DATA GSSM(8)/15.42D00/
DATA GSSM(9)/16.92D00/
DATA GSSM(13)/8.09D00/
DATA GSSM(14)/9.82D00/
DATA GSSM(15)/11.56D00/
DATA GSSM(16)/12.88D00/
DATA GSSM(17)/15.03D00/
DATA GSSM(35)/15.03643948D0/
DATA GSSM(53)/15.04044855D0/
DATA GPPM(4)/6.97D00/
DATA GPPM(5)/8.86D00/
DATA GPPM(6) / 11.08D00 /
DATA GPPM(7)/12.98D00/
DATA GPPM(8)/14.52D00/
DATA GPPM(9)/16.71D00/
DATA GPPM(13)/5.98D00/
DATA GPPM(14)/7.31D00/
DATA GPPM(15)/8.64D00/
DATA GPPM(16)/9.90D00/
DATA GPPM(17)/11.30D00/
DATA GPPM(35)/11.27632539D0/
DATA GPPM(53)/11.14778369D0/
DATA GSPM(4)/7.43D00/
DATA GSPM(5)/9.56D00/
DATA GSPM(6) / 11.47D00 /
DATA GSPM(7)/12.66D00/
DATA GSPM(8)/14.48D00/
DATA GSPM(9)/17.25D00/
DATA GSPM(13)/6.63D00/
DATA GSPM(14)/8.36D00/
DATA GSPM(15)/10.08D00/
DATA GSPM(16)/11.26D00/
DATA GSPM(17)/13.16D00/
DATA GSPM(35)/13.03468242D0/
DATA GSPM(53)/13.05655798D0/
DATA GP2M(4)/6.22D00/
DATA GP2M(5)/7.86D00/
DATA GP2M(6) / 9.84D00 /
DATA GP2M(7)/11.59D00/
DATA GP2M(8)/12.98D00/
DATA GP2M(9)/14.91D00/
DATA GP2M(13)/5.40D00/
DATA GP2M(14)/6.54D00/
DATA GP2M(15)/7.68D00/
DATA GP2M(16)/8.83D00/
DATA GP2M(17)/9.97D00/
DATA GP2M(35)/9.85442552D0/
DATA GP2M(53)/9.91409071D0/
DATA HSPM(4)/1.28D00/
DATA HSPM(5)/1.81D00/
DATA HSPM(6) / 2.43D00 /
DATA HSPM(7)/3.14D00/
DATA HSPM(8)/3.94D00/
DATA HSPM(9)/4.83D00/
DATA HSPM(13)/0.70D00/
DATA HSPM(14)/1.32D00/
DATA HSPM(15)/1.92D00/
DATA HSPM(16)/2.26D00/
DATA HSPM(17)/2.42D00/
DATA HSPM(35)/2.45586832D0/
DATA HSPM(53)/2.45638202D0/
C
C THE MONOCENTRIC INTEGRALS HSP AND GSP FOR ALUMINIUM ARE ONLY
C ESTIMATES. A VALUE OF G1 FOR AL IS NEEDED TO RESOLVE OLEARIS
C INTEGRALS.
C
C OPTIMIZED MNDO PARAMETERS FOR H, BE, B, C, N, O, F
C CL
C ESTIMATED MNDO PARAMETERS FOR AL,SI, P, S
C
C ELEMENTS H, C, N, O WERE PARAMETERIZED BY WALTER THIEL
C ELEMENTS B,SI,P,S WERE .. MICHAEL MCKEE
C ELEMENTS BE,F,AL,CL WERE .. HENRY RZEPA
C
***********************************************************************
*
* START OF MINDO/3 PARAMETERS
*
***********************************************************************
C *** F03 IS THE ONE CENTER AVERAGED REPULSION INTEGRAL FOR USE IN THE
C TWO CENTER ELECTRONIC REPULSION INTEGRAL EVALUATION.
DATA REFM3 ( 1)/' H: (MINDO/3): R.C.BINGHAM ET.AL., J.AM.CHEM.SO
1C. 97,1285,1294,1302,1307 (1975)'/
DATA REFM3 ( 5)/' B: (MINDO/3): R.C.BINGHAM ET.AL., J.AM.CHEM.SO
1C. 97,1285,1294,1302,1307 (1975)'/
DATA REFM3 ( 6)/' C: (MINDO/3): R.C.BINGHAM ET.AL., J.AM.CHEM.SO
1C. 97,1285,1294,1302,1307 (1975)'/
DATA REFM3 ( 7)/' N: (MINDO/3): R.C.BINGHAM ET.AL., J.AM.CHEM.SO
1C. 97,1285,1294,1302,1307 (1975)'/
DATA REFM3 ( 8)/' O: (MINDO/3): R.C.BINGHAM ET.AL., J.AM.CHEM.SO
1C. 97,1285,1294,1302,1307 (1975)'/
DATA REFM3 ( 9)/' F: (MINDO/3): R.C.BINGHAM ET.AL., J.AM.CHEM.SO
1C. 97,1285,1294,1302,1307 (1975)'/
DATA REFM3 (14)/' Si: (MINDO/3): R.C.BINGHAM ET.AL., J.AM.CHEM.SO
1C. 97,1285,1294,1302,1307 (1975)'/
DATA REFM3 (15)/' P: (MINDO/3): R.C.BINGHAM ET.AL., J.AM.CHEM.SO
1C. 97,1285,1294,1302,1307 (1975)'/
DATA REFM3 (16)/' S: (MINDO/3): R.C.BINGHAM ET.AL., J.AM.CHEM.SO
1C. 97,1285,1294,1302,1307 (1975)'/
DATA REFM3 (17)/' Cl: (MINDO/3): R.C.BINGHAM ET.AL., J.AM.CHEM.SO
1C. 97,1285,1294,1302,1307 (1975)'/
DATA F03 / 12.848D0, 10.0D0, 10.0D0, 0.0D0,
1 8.958D0, 10.833D0, 12.377D0, 13.985D0, 16.250D0,
2 10.000D0, 10.000D0, 0.000D0, 0.000D0,7.57D0 , 9.00D0 ,
3 10.20D0 , 11.73,10.0D0,35*0.D0,10.D0,53*10.D0/
C *** USS AND UPP ARE THE ONE-CENTER CORE ELECTRON ATTRACTION AND KINETI
C ENERGY INTEGRALS FOR S AND P ELECTRONS RESPECTIVELY IN E.V.
DATA USS3 / -12.505D0, 0.000D0, 0.000D0, 0.000D0,
1 -33.61D0, -51.79D0, -66.06D0, -91.73D0 ,
2 -129.86D0,
3 0.0000D0 , 0.000 D0 ,0.000D0 , 0.000D0 ,
4 -39.82D0 , -56.23D0 , -73.39D0 , -98.99D0 ,.0D0/
DATA UPP3 / 0.0D0, 0.0D0, 0.0D0, 0.0D0,
1 -25.11D0 , -39.18D0 , -56.40D0 , -78.80D0 , -105.93D0 ,
2 0.000D0 , 0.000D0 , 0.000D0 , 0.000D0 ,
3 -29.15D0 , -42.31D0 , -57.25D0 , -76.43D0 ,.0D0/
C *** EISOL3 AND EHEAT3 ARE THE GS ELECTRONIC ENERGY OF THE NEUTRAL ATOM
C (IN E.V.) AND THE HEAT OF FORMATION IF THE FREE ATOM (IN KCAL/MOL)
DATA EISOL3 /-12.505D0 , 0.0D0 , 0.0D0 ,0.0D0 ,
1 -61.70D0 ,-119.47D0 , -187.51D0 , -307.07D0 , -475.00D0 ,
2 0.0D0 , 0.0D0 , 0.0D0 , 0.0D0 ,
3 -90.98D0 , -150.81D0 , -229.15D0 , -345.93D0 , 0.0D0/
DATA EHEAT3 / 52.102D0 , 0.0D0 , 0.0D0 , 0.0D0 ,
1 135.7 D0 , 170.89D0 , 113.0 D0 , 59.559D0 , 18.86D0 ,
2 0.0D0 , 0.0D0 , 0.0D0 , 0.0D0 ,
3 106.0D0 , 79.8D0 , 65.65D0 , 28.95D0 , 0.0D0 /
C *** BETA3 AND ALP3 ARE THE BOND PARAMETERS USED IN THE
C RESONANCE INTEGRAL AND THE CORE CORE REPULSION INTEGRAL RESPECTIVE
C THAT IS ACCORDING TO THE FOLLOWING CONVENTION
C
C HERE IS THE
C BOND TYPE DESIGNATION
C
C
C H B C N O F SI P S CL
C -----------------------------------------
C H 1 11 16 22 29 37 92 106 121 137
C B 15 20 26 33 41
C C 21 27 34 42 97 111 126 142
C N 28 35 43 127 143
C O 36 44 113 128
C F 45 114
C SI 105
C P 120 151
C S 136 152
C CL 153
DATA BETA3(1),ALP3(1) / 0.244770D0 , 1.489450D0 /
DATA BETA3(11),ALP3(11) / 0.185347D0 , 2.090352D0 /
DATA BETA3(15),ALP3(15) / 0.151324D0 , 2.280544D0 /
DATA BETA3(16),ALP3(16) / 0.315011D0 , 1.475836D0 /
DATA BETA3(20),ALP3(20) / 0.250031D0 , 2.138291D0 /
DATA BETA3(21),ALP3(21) / 0.419907D0 , 1.371208D0 /
DATA BETA3(22),ALP3(22) / 0.360776D0 , 0.589380D0 /
DATA BETA3(26),ALP3(26) / 0.310959D0 , 1.909763D0 /
DATA BETA3(27),ALP3(27) / 0.410886D0 , 1.635259D0 /
DATA BETA3(28),ALP3(28) / 0.377342D0 , 2.029618D0 /
DATA BETA3(29),ALP3(29) / 0.417759D0 , 0.478901D0 /
DATA BETA3(33),ALP3(33) / 0.349745D0 , 2.484827D0 /
DATA BETA3(34),ALP3(34) / 0.464514D0 , 1.820975D0 /
DATA BETA3(35),ALP3(35) / 0.458110D0 , 1.873859D0 /
DATA BETA3(36),ALP3(36) / 0.659407D0 , 1.537190D0 /
DATA BETA3(37),ALP3(37) / 0.195242D0 , 3.771362D0 /
DATA BETA3(41),ALP3(41) / 0.219591D0 , 2.862183D0 /
DATA BETA3(42),ALP3(42) / 0.247494D0 , 2.725913D0 /
DATA BETA3(43),ALP3(43) / 0.205347D0 , 2.861667D0 /
DATA BETA3(44),ALP3(44) / 0.334044D0 , 2.266949D0 /
DATA BETA3(45),ALP3(45) / 0.197464D0 , 3.864997D0 /
DATA BETA3(92),ALP3(92) / 0.289647D0 , 0.940789D0 /
DATA BETA3(97),ALP3(97) / 0.411377D0 , 1.101382D0 /
DATA BETA3(105),ALP3(105) / 0.291703D0 , 0.918432D0 /
DATA BETA3(106),ALP3(106) / 0.320118D0 , 0.923170D0 /
DATA BETA3(111),ALP3(111) / 0.457816D0 , 1.029693D0 /
DATA BETA3(113),ALP3(113) / 0.470000D0 , 1.662500D0 /
DATA BETA3(114),ALP3(114) / 0.300000D0 , 1.750000D0 /
DATA BETA3(120),ALP3(120) / 0.311790D0 , 1.186652D0 /
DATA BETA3(121),ALP3(121) / 0.220654D0 , 1.700698D0 /
DATA BETA3(126),ALP3(126) / 0.284620D0 , 1.761370D0 /
DATA BETA3(127),ALP3(127) / 0.313170D0 , 1.878176D0/
DATA BETA3(128),ALP3(128) / 0.422890D0 , 2.077240D0 /
DATA BETA3(136),ALP3(136) / 0.202489D0 , 1.751617D0 /
DATA BETA3(137),ALP3(137) / 0.231653D0 , 2.089404D0 /
DATA BETA3(142),ALP3(142) / 0.315480D0 , 1.676222D0 /
DATA BETA3(143),ALP3(143) / 0.302298D0 , 1.817064D0 /
DATA BETA3(151),ALP3(151) / 0.277322D0 , 1.543720D0 /
DATA BETA3(152),ALP3(152) / 0.221764D0 , 1.950318D0 /
DATA BETA3(153),ALP3(153) / 0.258969D0 , 1.792125D0 /
C *** HERE COMES THE OPTIMIZED SLATER_S EXPONENTS FOR THE EVALUATION
C OF THE OVERLAP INTEGRALS AND MOLECULAR DIPOLE MOMENTS.
DATA ZS3(1),ZP3(1) / 1.3D0 , 0.0D0 /
DATA ZS3(5),ZP3(5) / 1.211156D0 , 0.972826D0 /
DATA ZS3(6),ZP3(6) / 1.739391D0 , 1.709645D0 /
DATA ZS3(7),ZP3(7) / 2.704546D0 , 1.870839D0 /
DATA ZS3(8),ZP3(8) / 3.640575D0 , 2.168448D0 /
DATA ZS3(9),ZP3(9) / 3.111270D0 , 1.41986D0 /
DATA ZS3(14),ZP3(14) / 1.629173D0 , 1.381721D0 /
DATA ZS3(15),ZP3(15) / 1.926108D0 , 1.590665D0 /
DATA ZS3(16),ZP3(16) / 1.719480D0 , 1.403205D0 /
DATA ZS3(17),ZP3(17) / 3.430887D0 , 1.627017D0 /
*************************************************************
* *
* DATA FOR THE SPARKLES *
* *
*************************************************************
* DATA FOR THE " ++ " SPARKLE
DATA EHEAT(103) / 0.0D0/
DATA VS(103) /10.0D0/
C
C START OF MNDO
C
DATA ALPM(103) / 1.5D0/
DATA EISOLM(103) / 0.0D0/
DATA AMM(103) / 0.5D0/
C
C START OF AM1
C
DATA ALPAM1(103) / 1.5D0/
DATA EISOLA(103) / 0.0D0/
DATA AMAM1(103) / 0.5D0/
C
C START OF PM3
C
DATA ALPPM3(103) / 1.5D0/
DATA EISOLP(103) / 0.0D0/
DATA AMPM3(103) / 0.5D0/
* DATA FOR THE " + " SPARKLE
DATA EHEAT(104) / 0.0D0/
DATA VS(104) /10.0D0/
DATA ALPAM1(104) / 1.5D0/
DATA EISOLA(104) / 0.0D0/
DATA AMAM1(104) / 0.5D0/
DATA ALPM(104) / 1.5D0/
DATA EISOLM(104) / 0.0D0/
DATA AMM(104) / 0.5D0/
DATA ALPPM3(104) / 1.5D0/
DATA EISOLP(104) / 0.0D0/
DATA AMPM3(104) / 0.5D0/
* DATA FOR THE " -- " SPARKLE
DATA EHEAT(105) / 0.0D0/
DATA VS(105) /10.0D0/
DATA ALPAM1(105) / 1.5D0/
DATA EISOLA(105) / 0.0D0/
DATA AMAM1(105) / 0.5D0/
DATA ALPM(105) / 1.5D0/
DATA EISOLM(105) / 0.0D0/
DATA AMM(105) / 0.5D0/
DATA ALPPM3(105) / 1.5D0/
DATA EISOLP(105) / 0.0D0/
DATA AMPM3(105) / 0.5D0/
* DATA FOR THE " - " SPARKLE
DATA EHEAT(106) / 0.0D0/
DATA VS(106) /10.0D0/
DATA ALPAM1(106) / 1.5D0/
DATA EISOLA(106) / 0.0D0/
DATA AMAM1(106) / 0.5D0/
DATA ALPM(106) / 1.5D0/
DATA EISOLM(106) / 0.0D0/
DATA AMM(106) / 0.5D0/
DATA ALPPM3(106) / 1.5D0/
DATA EISOLP(106) / 0.0D0/
DATA AMPM3(106) / 0.5D0/
***********************************************************************
*
* START OF MNDO PARAMETERS
*
***********************************************************************
C DATA FOR ELEMENT 1 HYDROGEN
DATA REFMN ( 1)/' H: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHE
1M. SOC., 99, 4899, (1977) '/
DATA USSM ( 1)/ -11.9062760D0/
DATA BETASM ( 1)/ -6.9890640D0/
DATA ZSM ( 1)/ 1.3319670D0/
DATA ALPM ( 1)/ 2.5441341D0/
DATA EISOLM ( 1)/ -11.9062760D0/
DATA AMM ( 1)/ 0.4721793D0/
DATA ADM ( 1)/ 0.4721793D0/
DATA AQM ( 1)/ 0.4721793D0/
C DATA FOR ELEMENT 3 LITHIUM
DATA REFMN ( 3)/' Li: (MNDO): TAKEN FROM MNDOC BY W.THIEL,
1QCPE NO.438, V. 2, P.63, (1982).'/
DATA USSM ( 3)/ -5.1280000D0/
DATA UPPM ( 3)/ -2.7212000D0/
DATA BETASM ( 3)/ -1.3500400D0/
DATA BETAPM ( 3)/ -1.3500400D0/
DATA ZSM ( 3)/ 0.7023800D0/
DATA ZPM ( 3)/ 0.7023800D0/
DATA ALPM ( 3)/ 1.2501400D0/
DATA EISOLM ( 3)/ -5.1280000D0/
DATA GSSM ( 3)/ 7.3000000D0/
DATA GSPM ( 3)/ 5.4200000D0/
DATA GPPM ( 3)/ 5.0000000D0/
DATA GP2M ( 3)/ 4.5200000D0/
DATA HSPM ( 3)/ 0.8300000D0/
DATA DDM ( 3)/ 2.0549783D0/
DATA QQM ( 3)/ 1.7437069D0/
DATA AMM ( 3)/ 0.2682837D0/
DATA ADM ( 3)/ 0.2269793D0/
DATA AQM ( 3)/ 0.2614581D0/
C DATA FOR ELEMENT 4 BERYLLIUM
DATA REFMN ( 4)/' Be: (MNDO): M.J.S. DEWAR, H.S. RZEPA, J. AM. C
1HEM. SOC., 100, 777, (1978) '/
DATA USSM ( 4)/ -16.6023780D0/
DATA UPPM ( 4)/ -10.7037710D0/
DATA BETASM ( 4)/ -4.0170960D0/
DATA BETAPM ( 4)/ -4.0170960D0/
DATA ZSM ( 4)/ 1.0042100D0/
DATA ZPM ( 4)/ 1.0042100D0/
DATA ALPM ( 4)/ 1.6694340D0/
DATA EISOLM ( 4)/ -24.2047560D0/
DATA DDM ( 4)/ 1.4373245D0/
DATA QQM ( 4)/ 1.2196103D0/
DATA AMM ( 4)/ 0.3307607D0/
DATA ADM ( 4)/ 0.3356142D0/
DATA AQM ( 4)/ 0.3846373D0/
C DATA FOR ELEMENT 5 BORON
DATA REFMN ( 5)/' B: (MNDO): M.J.S. DEWAR, M.L. MCKEE, J. AM. C
1HEM. SOC., 99, 5231, (1977) '/
DATA USSM ( 5)/ -34.5471300D0/
DATA UPPM ( 5)/ -23.1216900D0/
DATA BETASM ( 5)/ -8.2520540D0/
DATA BETAPM ( 5)/ -8.2520540D0/
DATA ZSM ( 5)/ 1.5068010D0/
DATA ZPM ( 5)/ 1.5068010D0/
DATA ALPM ( 5)/ 2.1349930D0/
DATA EISOLM ( 5)/ -64.3159500D0/
DATA DDM ( 5)/ 0.9579073D0/
DATA QQM ( 5)/ 0.8128113D0/
DATA AMM ( 5)/ 0.3891951D0/
DATA ADM ( 5)/ 0.4904730D0/
DATA AQM ( 5)/ 0.5556979D0/
C DATA FOR ELEMENT 6 CARBON
DATA REFMN ( 6)/' C: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHE
1M. SOC., 99, 4899, (1977) '/
DATA USSM ( 6)/ -52.2797450D0/
DATA UPPM ( 6)/ -39.2055580D0/
DATA BETASM ( 6)/ -18.9850440D0/
DATA BETAPM ( 6)/ -7.9341220D0/
DATA ZSM ( 6)/ 1.7875370D0/
DATA ZPM ( 6)/ 1.7875370D0/
DATA ALPM ( 6)/ 2.5463800D0/
DATA EISOLM ( 6)/ -120.5006060D0/
DATA DDM ( 6)/ 0.8074662D0/
DATA QQM ( 6)/ 0.6851578D0/
DATA AMM ( 6)/ 0.4494671D0/
DATA ADM ( 6)/ 0.6149474D0/
DATA AQM ( 6)/ 0.6685897D0/
C DATA FOR ELEMENT 7 NITROGEN
DATA REFMN ( 7)/' N: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHE
1M. SOC., 99, 4899, (1977) '/
DATA USSM ( 7)/ -71.9321220D0/
DATA UPPM ( 7)/ -57.1723190D0/
DATA BETASM ( 7)/ -20.4957580D0/
DATA BETAPM ( 7)/ -20.4957580D0/
DATA ZSM ( 7)/ 2.2556140D0/
DATA ZPM ( 7)/ 2.2556140D0/
DATA ALPM ( 7)/ 2.8613420D0/
DATA EISOLM ( 7)/ -202.5662010D0/
DATA DDM ( 7)/ 0.6399037D0/
DATA QQM ( 7)/ 0.5429763D0/
DATA AMM ( 7)/ 0.4994487D0/
DATA ADM ( 7)/ 0.7843643D0/
DATA AQM ( 7)/ 0.81264450D0/
C DATA FOR ELEMENT 8 OXYGEN
DATA REFMN ( 8)/' O: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHE
1M. SOC., 99, 4899, (1977) '/
DATA USSM ( 8)/ -99.6443090D0/
DATA UPPM ( 8)/ -77.7974720D0/
DATA BETASM ( 8)/ -32.6880820D0/
DATA BETAPM ( 8)/ -32.6880820D0/
DATA ZSM ( 8)/ 2.6999050D0/
DATA ZPM ( 8)/ 2.6999050D0/
DATA ALPM ( 8)/ 3.1606040D0/
DATA EISOLM ( 8)/ -317.8685060D0/
DATA DDM ( 8)/ 0.5346024D0/
DATA QQM ( 8)/ 0.4536252D0/
DATA AMM ( 8)/ 0.5667034D0/
DATA ADM ( 8)/ 0.9592562D0/
DATA AQM ( 8)/ 0.9495934D0/
C DATA FOR ELEMENT 9 FLUORINE
DATA REFMN ( 9)/' F: (MNDO): M.J.S. DEWAR, H.S. RZEPA, J. AM. C
1HEM. SOC., 100, 777, (1978) '/
DATA USSM ( 9)/ -131.0715480D0/
DATA UPPM ( 9)/ -105.7821370D0/
DATA BETASM ( 9)/ -48.2904660D0/
DATA BETAPM ( 9)/ -36.5085400D0/
DATA ZSM ( 9)/ 2.8484870D0/
DATA ZPM ( 9)/ 2.8484870D0/
DATA ALPM ( 9)/ 3.4196606D0/
DATA EISOLM ( 9)/ -476.6837810D0/
DATA DDM ( 9)/ 0.5067166D0/
DATA QQM ( 9)/ 0.4299633D0/
DATA AMM ( 9)/ 0.6218302D0/
DATA ADM ( 9)/ 1.0850301D0/
DATA AQM ( 9)/ 1.0343643D0/
* DATA FOR THE SODIUM-LIKE SPARKLE
DATA REFMN (11)/' Na: (MNDO): SODIUM-LIKE SPARKLE. USE WITH CA
1RE. '/
DATA REFAM (11)/' Na: (AM1): SODIUM-LIKE SPARKLE. USE WITH CA
1RE. '/
DATA REFPM3 (11)/' Na: (PM3): SODIUM-LIKE SPARKLE. USE WITH CA
1RE. '/
DATA VS(11) /10.0D0/
DATA ALPAM1(11) / 1.668D0/
DATA ALPM(11) / 1.660D0/
DATA ALPPM3(11) / 1.681D0/
C
DATA EISOLA(11) / 0.0D0/
DATA EISOLM(11) / 0.0D0/
DATA EISOLP(11) / 0.0D0/
C
DATA AMAM1(11) / 0.5D0/
DATA AMM(11) / 0.5D0/
DATA AMPM3(11) / 0.5D0/
C DATA FOR ELEMENT 13 ALUMINUM
DATA REFMN (13)/' Al: (MNDO): L.P. DAVIS, ET.AL. J. COMP. CHEM.
1, 2, 433, (1981) SEE MANUAL. '/
DATA USSM (13)/ -23.8070970D0/
DATA UPPM (13)/ -17.5198780D0/
DATA BETASM (13)/ -2.6702840D0/
DATA BETAPM (13)/ -2.6702840D0/
DATA ZSM (13)/ 1.4441610D0/
DATA ZPM (13)/ 1.4441610D0/
DATA ZDM (13)/ 1.0000000D0/
DATA ALPM (13)/ 1.8688394D0/
DATA EISOLM (13)/ -44.4840720D0/
DATA DDM (13)/ 1.3992387D0/
DATA QQM (13)/ 1.1586797D0/
DATA AMM (13)/ 0.2973172D0/
DATA ADM (13)/ 0.2635574D0/
DATA AQM (13)/ 0.3673560D0/
C DATA FOR ELEMENT 14 SILICON
DATA REFMN (14)/' Si: (MNDO): M.J.S.DEWAR, ET. AL. ORGANOMETALLIC
1S 5, 375 (1986) '/
DATA USSM (14)/ -37.0375330D0/
DATA UPPM (14)/ -27.7696780D0/
DATA BETASM (14)/ -9.0868040D0/
DATA BETAPM (14)/ -1.0758270D0/
DATA ZSM (14)/ 1.3159860D0/
DATA ZPM (14)/ 1.7099430D0/
DATA ZDM (14)/ 1.0000000D0/
DATA ALPM (14)/ 2.2053160D0/
DATA EISOLM (14)/ -82.8394220D0/
DATA DDM (14)/ 1.2580349D0/
DATA QQM (14)/ 0.9785824D0/
DATA AMM (14)/ 0.3608967D0/
DATA ADM (14)/ 0.3664244D0/
DATA AQM (14)/ 0.4506740D0/
C DATA FOR ELEMENT 15 PHOSPHORUS
DATA REFMN (15)/' P: (MNDO): M.J.S.DEWAR, M.L.MCKEE, H.S.RZEPA,
1J. AM. CHEM. SOC., 100 3607 1978'/
DATA USSM (15)/ -56.1433600D0/
DATA UPPM (15)/ -42.8510800D0/
DATA BETASM (15)/ -6.7916000D0/
DATA BETAPM (15)/ -6.7916000D0/
DATA ZSM (15)/ 2.1087200D0/
DATA ZPM (15)/ 1.7858100D0/
DATA ZDM (15)/ 1.0000000D0/
DATA ALPM (15)/ 2.4152800D0/
DATA EISOLM (15)/ -152.9599600D0/
DATA DDM (15)/ 1.0129699D0/
DATA QQM (15)/ 0.9370090D0/
DATA AMM (15)/ 0.4248438D0/
DATA ADM (15)/ 0.4882420D0/
DATA AQM (15)/ 0.4979406D0/
C DATA FOR ELEMENT 16 SULFUR
C
DATA REFMN (16)/' S: (MNDO): M.J.S.DEWAR, C.H. REYNOLDS, J. COM
1P. CHEM. 7, 140-143 (1986) '/
DATA USSM (16)/ -72.2422810D0/
DATA UPPM (16)/ -56.9732070D0/
DATA BETASM (16)/ -10.7616700D0/
DATA BETAPM (16)/ -10.1084330D0/
DATA ZSM (16)/ 2.3129620D0/
DATA ZPM (16)/ 2.0091460D0/
DATA ZDM (16)/ 1.0000000D0/
DATA ALPM (16)/ 2.4780260D0/
DATA EISOLM (16)/ -226.0123900D0/
DATA DDM (16)/ 0.9189935D0/
DATA QQM (16)/ 0.8328514D0/
DATA AMM (16)/ 0.4733554D0/
DATA ADM (16)/ 0.5544502D0/
DATA AQM (16)/ 0.5585244D0/
C DATA FOR ELEMENT 17 CHLORINE
DATA REFMN (17)/' Cl: (MNDO): M.J.S.DEWAR, H.S.RZEPA, J. COMP. CH
1EM., 4, 158, (1983) '/
DATA USSM (17)/ -100.2271660D0/
DATA UPPM (17)/ -77.3786670D0/
DATA BETASM (17)/ -14.2623200D0/
DATA BETAPM (17)/ -14.2623200D0/
DATA ZSM (17)/ 3.7846450D0/
DATA ZPM (17)/ 2.0362630D0/
DATA ZDM (17)/ 1.0000000D0/
DATA ALPM (17)/ 2.5422010D0/
DATA EISOLM (17)/ -353.1176670D0/
DATA DDM (17)/ 0.4986870D0/
DATA QQM (17)/ 0.8217603D0/
DATA AMM (17)/ 0.5523705D0/
DATA ADM (17)/ 0.8061220D0/
DATA AQM (17)/ 0.6053435D0/
* DATA FOR THE POTASSIUM-LIKE SPARKLE
DATA REFAM (19)/' K: (AM1): POTASSIUM-LIKE SPARKLE. USE WITH
1 CARE. '/
DATA REFMN (19)/' K: (MNDO): POTASSIUM-LIKE SPARKLE. USE WITH
1 CARE. '/
DATA REFPM3 (19)/' K: (PM3): POTASSIUM-LIKE SPARKLE. USE WITH
1 CARE. '/
DATA VS(19) /10.0D0/
DATA ALPAM1(19) / 1.405D0/
DATA ALPM(19) / 1.396D0/
DATA ALPPM3(19) / 1.400D0/
C
DATA EISOLA(19) / 0.0D0/
DATA EISOLM(19) / 0.0D0/
DATA EISOLP(19) / 0.0D0/
C
DATA AMAM1(19) / 0.5D0/
DATA AMM(19) / 0.5D0/
DATA AMPM3(19) / 0.5D0/
C DATA FOR ELEMENT 24 CHROMIUM
DATA REFMN (24)/' Cr: (MNDO): M.J.S. DEWAR, E.F. HEALY, J.J.P.
1STEWART (IN PREPARATION) '/
DATA USSM (24)/ -17.5170270D0/
DATA UPPM (24)/ -12.5337290D0/
DATA UDDM (24)/ -44.1249280D0/
DATA BETASM (24)/ -0.1000000D0/
DATA BETAPM (24)/ -0.1000000D0/
DATA BETADM (24)/ -8.7766360D0/
DATA ZSM (24)/ 1.5000000D0/
DATA ZPM (24)/ 1.5000000D0/
DATA ZDM (24)/ 2.8845490D0/
DATA ALPM (24)/ 3.0683070D0/
DATA EISOLM (24)/ -134.8187920D0/
DATA GSSM (24)/ 6.0000000D0/
DATA GSPM (24)/ 4.1500000D0/
DATA GPPM (24)/ 5.0000000D0/
DATA GP2M (24)/ 3.5000000D0/
DATA HSPM (24)/ 1.0000000D0/
DATA GSD (24)/ 2.8746410D0/
DATA GPD (24)/ 3.0000000D0/
DATA GDD (24)/ 8.8949670D0/
DATA DDM (24)/ 1.7320508D0/
DATA QQM (24)/ 1.4142136D0/
DATA AMM (24)/ 0.2205072D0/
DATA ADM (24)/ 0.2711332D0/
DATA AQM (24)/ 0.4464656D0/
C DATA FOR ELEMENT 30 ZINC
DATA REFMN (30)/' Zn: (MNDO): M.J.S. DEWAR, K.M. MERZ, ORGANOMET
1ALLICS, 5, 1494-1496 (1986) '/
C DATA FOR ELEMENT 30
DATA USSM ( 30)/ -20.8397160D0/
DATA UPPM ( 30)/ -19.6252240D0/
DATA BETASM( 30)/ -1.0000000D0/
DATA BETAPM( 30)/ -2.0000000D0/
DATA ZSM ( 30)/ 2.0473590D0/
DATA ZPM ( 30)/ 1.4609460D0/
DATA ZDM ( 30)/ 1.0000000D0/
DATA ALPM ( 30)/ 1.5064570D0/
DATA EISOLM( 30)/ -29.8794320D0/
DATA GSSM ( 30)/ 11.8000000D0/
DATA GSPM ( 30)/ 11.1820180D0/
DATA GPPM ( 30)/ 13.3000000D0/
DATA GP2M ( 30)/ 12.9305200D0/
DATA HSPM ( 30)/ 0.4846060D0/
DATA DDM ( 30)/ 1.3037826D0/
DATA QQM ( 30)/ 1.4520183D0/
DATA AMM ( 30)/ 0.4336641D0/
DATA ADM ( 30)/ 0.2375912D0/
DATA AQM ( 30)/ 0.2738858D0/
C DATA FOR ELEMENT 32 GERMANIUM
DATA REFMN (32)/' Ge: (MNDO): M.J.S.DEWAR, G.L.GRADY, E.F.HEALY,O
1RGANOMETALLICS 6 186-189, (1987)'/
DATA USSM ( 32)/ -33.9493670D0/
DATA UPPM ( 32)/ -27.4251050D0/
DATA BETASM( 32)/ -4.5164790D0/
DATA BETAPM( 32)/ -1.7555170D0/
DATA ZSM ( 32)/ 1.2931800D0/
DATA ZPM ( 32)/ 2.0205640D0/
DATA ALPM ( 32)/ 1.9784980D0/
DATA EISOLM( 32)/ -76.2489440D0/
DATA GSSM ( 32)/ 9.8000000D0/
DATA GSPM ( 32)/ 8.3000000D0/
DATA GPPM ( 32)/ 7.3000000D0/
DATA GP2M ( 32)/ 6.5000000D0/
DATA HSPM ( 32)/ 1.3000000D0/
DATA DDM ( 32)/ 1.2556091D0/
DATA QQM ( 32)/ 1.0498655D0/
DATA AMM ( 32)/ 0.3601617D0/
DATA ADM ( 32)/ 0.3643722D0/
DATA AQM ( 32)/ 0.4347337D0/
C DATA FOR ELEMENT 35 BROMINE
DATA REFMN (35)/' Br: (MNDO): M.J.S.DEWAR, E.F. HEALY, J. COMP. C
1HEM., 4, 542, (1983) '/
DATA USSM (35)/ -99.9864405D0/
DATA UPPM (35)/ -75.6713075D0/
DATA BETASM (35)/ -8.9171070D0/
DATA BETAPM (35)/ -9.9437400D0/
DATA ZSM (35)/ 3.8543019D0/
DATA ZPM (35)/ 2.1992091D0/
DATA ZDM (35)/ 1.0000000D0/
DATA ALPM (35)/ 2.4457051D0/
DATA EISOLM (35)/ -346.6812500D0/
DATA DDM (35)/ 0.6051074D0/
DATA QQM (35)/ 0.9645873D0/
DATA AMM (35)/ 0.5526068D0/
DATA ADM (35)/ 0.7258330D0/
DATA AQM (35)/ 0.5574589D0/
C DATA FOR ELEMENT 50 TIN
DATA REFMN (50)/' Sn: (MNDO): M.J.S.DEWAR,G.L.GRADY,J.J.P.STEWART
1, J.AM.CHEM.SOC.,106 6771 (1984)'/
DATA USSM (50)/ -40.8518020D0/
DATA UPPM (50)/ -28.5602490D0/
DATA BETASM (50)/ -3.2351470D0/
DATA BETAPM (50)/ -4.2904160D0/
DATA ZSM (50)/ 2.0803800D0/
DATA ZPM (50)/ 1.9371060D0/
DATA ALPM (50)/ 1.8008140D0/
DATA EISOLM (50)/ -92.3241020D0/
DATA GSSM (50)/ 9.8000000D0/
DATA GSPM (50)/ 8.3000000D0/
DATA GPPM (50)/ 7.3000000D0/
DATA GP2M (50)/ 6.5000000D0/
DATA HSPM (50)/ 1.3000000D0/
DATA DDM (50)/ 1.5697766D0/
DATA QQM (50)/ 1.3262292D0/
DATA AMM (50)/ 0.3601617D0/
DATA ADM (50)/ 0.3219998D0/
DATA AQM (50)/ 0.3713827D0/
C DATA FOR ELEMENT 53 IODINE
DATA REFMN (53)/' I: (MNDO): M.J.S.DEWAR, E.F. HEALY, J.J.P. STE
1WART, J.COMP.CHEM., 5,358,(1984)'/
DATA USSM (53)/ -100.0030538D0/
DATA UPPM (53)/ -74.6114692D0/
DATA BETASM (53)/ -7.4144510D0/
DATA BETAPM (53)/ -6.1967810D0/
DATA ZSM (53)/ 2.2729610D0/
DATA ZPM (53)/ 2.1694980D0/
DATA ZDM (53)/ 1.0000000D0/
DATA ALPM (53)/ 2.2073200D0/
DATA EISOLM (53)/ -340.5983600D0/
DATA DDM (53)/ 1.4253233D0/
DATA QQM (53)/ 1.1841707D0/
DATA AMM (53)/ 0.5527541D0/
DATA ADM (53)/ 0.4593451D0/
DATA AQM (53)/ 0.4585376D0/
C DATA FOR ELEMENT 80 MERCURY
DATA REFMN (80)/' Hg: (MNDO): M.J.S.DEWAR, ET. AL. ORGANOMETALLI
1CS 4, 1964, (1985) SEE MANUAL '/
DATA USSM ( 80)/ -19.8095740D0/
DATA UPPM ( 80)/ -13.1025300D0/
DATA BETASM ( 80)/ -0.4045250D0/
DATA BETAPM ( 80)/ -6.2066830D0/
DATA ZSM ( 80)/ 2.2181840D0/
DATA ZPM ( 80)/ 2.0650380D0/
DATA ALPM ( 80)/ 1.3356410D0/
DATA EISOLM ( 80)/ -28.8191480D0/
DATA GSSM ( 80)/ 10.8000000D0/
DATA GSPM ( 80)/ 9.3000000D0/
DATA GPPM ( 80)/ 14.3000000D0/
DATA GP2M ( 80)/ 13.5000000D0/
DATA HSPM ( 80)/ 1.3000000D0/
DATA DDM ( 80)/ 1.7378048D0/
DATA QQM ( 80)/ 1.4608064D0/
DATA AMM ( 80)/ 0.3969129D0/
DATA ADM ( 80)/ 0.3047694D0/
DATA AQM ( 80)/ 0.3483102D0/
C DATA FOR ELEMENT 82 LEAD
DATA REFMN (82)/' Pb: (MNDO): M.J.S.DEWAR, ET.AL ORGANOMETALLICS
14 1973-1980 (1985) '/
DATA USSM ( 82)/ -47.3196920D0/
DATA UPPM ( 82)/ -28.8475600D0/
DATA BETASM ( 82)/ -8.0423870D0/
DATA BETAPM ( 82)/ -3.0000000D0/
DATA ZSM ( 82)/ 2.4982860D0/
DATA ZPM ( 82)/ 2.0820710D0/
DATA ALPM ( 82)/ 1.7283330D0/
DATA EISOLM ( 82)/ -105.8345040D0/
DATA GSSM ( 82)/ 9.8000000D0/
DATA GSPM ( 82)/ 8.3000000D0/
DATA GPPM ( 82)/ 7.3000000D0/
DATA GP2M ( 82)/ 6.5000000D0/
DATA HSPM ( 82)/ 1.3000000D0/
DATA DDM ( 82)/ 1.5526624D0/
DATA QQM ( 82)/ 1.4488558D0/
DATA AMM ( 82)/ 0.3601617D0/
DATA ADM ( 82)/ 0.3239309D0/
DATA AQM ( 82)/ 0.3502057D0/
C
C START OF "OLD" ELEMENTS: THESE ARE OLD PARAMETERS WHICH
C CAN BE USED, IF DESIRED, BY SPECIFYING "<CHEMICAL SYMBOL>YEAR"
C AS IN SI1978 OR S1983.
C
C DATA FOR ELEMENT 90 SILICON
DATA REFMN (90)/' Si: (MNDO): M.J.S.DEWAR, M.L.MCKEE, H.S.RZEPA,
1J. AM. CHEM. SOC., 100 3607 1978'/
DATA USSM (90)/ -40.5682920D0/
DATA UPPM (90)/ -28.0891870D0/
DATA BETASM (90)/ -4.2562180D0/
DATA BETAPM (90)/ -4.2562180D0/
DATA ZSM (90)/ 1.4353060D0/
DATA ZPM (90)/ 1.4353060D0/
DATA ZDM (90)/ 1.0000000D0/
DATA ALPM (90)/ 2.1961078D0/
DATA EISOLM (90)/ -90.5399580D0/
DATA DDM (90)/ 1.4078712D0/
DATA QQM (90)/ 1.1658281D0/
DATA AMM (90)/ 0.3608967D0/
DATA ADM (90)/ 0.3441817D0/
DATA AQM (90)/ 0.3999442D0/
DATA HSPM(90)/1.32D00/
DATA GP2M(90)/6.54D00/
DATA GPPM(90)/7.31D00/
DATA GSPM(90)/8.36D00/
DATA GSSM(90)/9.82D00/
DATA REFMN (91)/' S: (MNDO): M.J.S.DEWAR, H.S. RZEPA, M.L.MCKEE,
1 J.AM.CHEM.SOC.100, 3607 (1978).'/
DATA USSM (91)/ -75.2391520D0/
DATA UPPM (91)/ -57.8320130D0/
DATA BETASM (91)/ -11.1422310D0/
DATA BETAPM (91)/ -11.1422310D0/
DATA ZSM (91)/ 2.6135910D0/
DATA ZPM (91)/ 2.0343930D0/
DATA ZDM (91)/ 1.0000000D0/
DATA ALPM (91)/ 2.4916445D0/
DATA EISOLM (91)/ -235.4413560D0/
DATA DDM (91)/ 0.8231596D0/
DATA QQM (91)/ 0.8225156D0/
DATA AMM (91)/ 0.4733554D0/
DATA ADM (91)/ 0.5889395D0/
DATA AQM (91)/ 0.5632724D0/
DATA REFMN (102)/' Cb: (MNDO): Capped Bond (Hydrogen-like, takes
1 on a zero charge.) '/
DATA USSM (102)/ -11.9062760D0/
DATA BETASM(102)/-9999999.0000000D0/
DATA ZSM (102)/ 4.0000000D0/
DATA ZPM (102)/ 0.3000000D0/
DATA ZDM (102)/ 0.3000000D0/