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 "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/ DATA ALPM (102)/ 2.5441341D0/ DATA EISOLM(102)/ 4.0000000D0/ DATA GSSM (102)/ 12.8480000D0/ DATA HSPM (102)/ 0.1000000D0/ DATA DDM (102)/ 0.0684105D0/ DATA QQM (102)/ 1.0540926D0/ DATA AMM (102)/ 0.4721793D0/ DATA ADM (102)/ 0.9262742D0/ DATA AQM (102)/ 0.2909059D0/ *********************************************************************** * * START OF AM1 PARAMETERS * *********************************************************************** C DATA FOR ELEMENT 1 AM1: HYDROGEN DATA REFAM ( 1)/' H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC 1. 107 3902-3909 (1985) '/ DATA USSAM1( 1)/ -11.3964270D0/ DATA BETASA( 1)/ -6.1737870D0/ DATA ZS AM1( 1)/ 1.1880780D0/ DATA ALPAM1( 1)/ 2.8823240D0/ DATA EISOLA( 1)/ -11.3964270D0/ DATA GSSAM1( 1)/ 12.8480000D0/ DATA AM AM1( 1)/ 0.4721793D0/ DATA AD AM1( 1)/ 0.4721793D0/ DATA AQ AM1( 1)/ 0.4721793D0/ DATA GUESA1( 1,1)/ 0.1227960D0/ DATA GUESA2( 1,1)/ 5.0000000D0/ DATA GUESA3( 1,1)/ 1.2000000D0/ DATA GUESA1( 1,2)/ 0.0050900D0/ DATA GUESA2( 1,2)/ 5.0000000D0/ DATA GUESA3( 1,2)/ 1.8000000D0/ DATA GUESA1( 1,3)/ -0.0183360D0/ DATA GUESA2( 1,3)/ 2.0000000D0/ DATA GUESA3( 1,3)/ 2.1000000D0/ C DATA FOR ELEMENT 3 AM1: LITHIUM * DATA REFAM ( 3)/' Li: (MNDO): TAKEN FROM MNDOC BY W.THIEL, 1QCPE NO.438, V. 2, P.63, (1982).'/ DATA USSAM1( 3)/ -5.1280000D0/ DATA UPPAM1( 3)/ -2.7212000D0/ DATA BETASA( 3)/ -1.3500400D0/ DATA BETAPA( 3)/ -1.3500400D0/ DATA ZS AM1( 3)/ 0.7023800D0/ DATA ZP AM1( 3)/ 0.7023800D0/ DATA ALPAM1( 3)/ 1.2501400D0/ DATA EISOLA( 3)/ -5.1280000D0/ DATA GSSAM1( 3)/ 7.3000000D0/ DATA GSPAM1( 3)/ 5.4200000D0/ DATA GPPAM1( 3)/ 5.0000000D0/ DATA GP2AM1( 3)/ 4.5200000D0/ DATA HSPAM1( 3)/ 0.8300000D0/ DATA DD AM1( 3)/ 2.0549783D0/ DATA QQ AM1( 3)/ 1.7437069D0/ DATA AM AM1( 3)/ 0.2682837D0/ DATA AD AM1( 3)/ 0.2269793D0/ DATA AQ AM1( 3)/ 0.2614581D0/ C DATA FOR ELEMENT 4 AM1: BERYLLIUM * DATA REFAM ( 4)/' Be: (MNDO): M.J.S. DEWAR, H.S. RZEPA, J. AM. C 1HEM. SOC., 100, 777, (1978) '/ DATA USSAM1( 4)/ -16.6023780D0/ DATA UPPAM1( 4)/ -10.7037710D0/ DATA BETASA( 4)/ -4.0170960D0/ DATA BETAPA( 4)/ -4.0170960D0/ DATA ZS AM1( 4)/ 1.0042100D0/ DATA ZP AM1( 4)/ 1.0042100D0/ DATA ALPAM1( 4)/ 1.6694340D0/ DATA EISOLA( 4)/ -24.2047560D0/ DATA GSSAM1( 4)/ 9.0000000D0/ DATA GSPAM1( 4)/ 7.4300000D0/ DATA GPPAM1( 4)/ 6.9700000D0/ DATA GP2AM1( 4)/ 6.2200000D0/ DATA HSPAM1( 4)/ 1.2800000D0/ DATA DD AM1( 4)/ 1.4373245D0/ DATA QQ AM1( 4)/ 1.2196103D0/ DATA AM AM1( 4)/ 0.3307607D0/ DATA AD AM1( 4)/ 0.3356142D0/ DATA AQ AM1( 4)/ 0.3846373D0/ C DATA FOR ELEMENT 5 AM1: BORON * DATA REFAM ( 5)/' B: (AM1): M.J.S. DEWAR, C. JIE, E. G. ZOEBISC 1H ORGANOMETALLICS 7, 513 (1988) '/ C DATA FOR ELEMENT 5 DATA USSAM1( 5)/ -34.4928700D0/ DATA UPPAM1( 5)/ -22.6315250D0/ DATA BETASA( 5)/ -9.5991140D0/ DATA BETAPA( 5)/ -6.2737570D0/ DATA ZS AM1( 5)/ 1.6117090D0/ DATA ZP AM1( 5)/ 1.5553850D0/ DATA ALPAM1( 5)/ 2.4469090D0/ DATA EISOLA( 5)/ -63.7172650D0/ DATA GSSAM1( 5)/ 10.5900000D0/ DATA GSPAM1( 5)/ 9.5600000D0/ DATA GPPAM1( 5)/ 8.8600000D0/ DATA GP2AM1( 5)/ 7.8600000D0/ DATA HSPAM1( 5)/ 1.8100000D0/ DATA DD AM1( 5)/ 0.9107622D0/ DATA QQ AM1( 5)/ 0.7874223D0/ DATA AM AM1( 5)/ 0.3891951D0/ DATA AD AM1( 5)/ 0.5045152D0/ DATA AQ AM1( 5)/ 0.5678856D0/ C DATA FOR ELEMENT 6 AM1: CARBON DATA REFAM ( 6)/' C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC 1. 107 3902-3909 (1985) '/ DATA USSAM1( 6)/ -52.0286580D0/ DATA UPPAM1( 6)/ -39.6142390D0/ DATA BETASA( 6)/ -15.7157830D0/ DATA BETAPA( 6)/ -7.7192830D0/ DATA ZS AM1( 6)/ 1.8086650D0/ DATA ZP AM1( 6)/ 1.6851160D0/ DATA ALPAM1( 6)/ 2.6482740D0/ DATA EISOLA( 6)/ -120.8157940D0/ DATA GSSAM1( 6)/ 12.2300000D0/ DATA GSPAM1( 6)/ 11.4700000D0/ DATA GPPAM1( 6)/ 11.0800000D0/ DATA GP2AM1( 6)/ 9.8400000D0/ DATA HSPAM1( 6)/ 2.4300000D0/ DATA DD AM1( 6)/ 0.8236736D0/ DATA QQ AM1( 6)/ 0.7268015D0/ DATA AM AM1( 6)/ 0.4494671D0/ DATA AD AM1( 6)/ 0.6082946D0/ DATA AQ AM1( 6)/ 0.6423492D0/ DATA GUESA1( 6,1)/ 0.0113550D0/ DATA GUESA2( 6,1)/ 5.0000000D0/ DATA GUESA3( 6,1)/ 1.6000000D0/ DATA GUESA1( 6,2)/ 0.0459240D0/ DATA GUESA2( 6,2)/ 5.0000000D0/ DATA GUESA3( 6,2)/ 1.8500000D0/ DATA GUESA1( 6,3)/ -0.0200610D0/ DATA GUESA2( 6,3)/ 5.0000000D0/ DATA GUESA3( 6,3)/ 2.0500000D0/ DATA GUESA1( 6,4)/ -0.0012600D0/ DATA GUESA2( 6,4)/ 5.0000000D0/ DATA GUESA3( 6,4)/ 2.6500000D0/ C DATA FOR ELEMENT 7 AM1: NITROGEN DATA REFAM ( 7)/' N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC 1. 107 3902-3909 (1985) '/ DATA USSAM1( 7)/ -71.8600000D0/ DATA UPPAM1( 7)/ -57.1675810D0/ DATA BETASA( 7)/ -20.2991100D0/ DATA BETAPA( 7)/ -18.2386660D0/ DATA ZS AM1( 7)/ 2.3154100D0/ DATA ZP AM1( 7)/ 2.1579400D0/ DATA ALPAM1( 7)/ 2.9472860D0/ DATA EISOLA( 7)/ -202.4077430D0/ DATA GSSAM1( 7)/ 13.5900000D0/ DATA GSPAM1( 7)/ 12.6600000D0/ DATA GPPAM1( 7)/ 12.9800000D0/ DATA GP2AM1( 7)/ 11.5900000D0/ DATA HSPAM1( 7)/ 3.1400000D0/ DATA DD AM1( 7)/ 0.6433247D0/ DATA QQ AM1( 7)/ 0.5675528D0/ DATA AM AM1( 7)/ 0.4994487D0/ DATA AD AM1( 7)/ 0.7820840D0/ DATA AQ AM1( 7)/ 0.7883498D0/ DATA GUESA1( 7,1)/ 0.0252510D0/ DATA GUESA2( 7,1)/ 5.0000000D0/ DATA GUESA3( 7,1)/ 1.5000000D0/ DATA GUESA1( 7,2)/ 0.0289530D0/ DATA GUESA2( 7,2)/ 5.0000000D0/ DATA GUESA3( 7,2)/ 2.1000000D0/ DATA GUESA1( 7,3)/ -0.0058060D0/ DATA GUESA2( 7,3)/ 2.0000000D0/ DATA GUESA3( 7,3)/ 2.4000000D0/ C DATA FOR ELEMENT 8 AM1: OXYGEN DATA REFAM ( 8)/' O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC 1. 107 3902-3909 (1985) '/ DATA USSAM1( 8)/ -97.8300000D0/ DATA UPPAM1( 8)/ -78.2623800D0/ DATA BETASA( 8)/ -29.2727730D0/ DATA BETAPA( 8)/ -29.2727730D0/ DATA ZS AM1( 8)/ 3.1080320D0/ DATA ZP AM1( 8)/ 2.5240390D0/ DATA ALPAM1( 8)/ 4.4553710D0/ DATA EISOLA( 8)/ -316.0995200D0/ DATA GSSAM1( 8)/ 15.4200000D0/ DATA GSPAM1( 8)/ 14.4800000D0/ DATA GPPAM1( 8)/ 14.5200000D0/ DATA GP2AM1( 8)/ 12.9800000D0/ DATA HSPAM1( 8)/ 3.9400000D0/ DATA DD AM1( 8)/ 0.4988896D0/ DATA QQ AM1( 8)/ 0.4852322D0/ DATA AM AM1( 8)/ 0.5667034D0/ DATA AD AM1( 8)/ 0.9961066D0/ DATA AQ AM1( 8)/ 0.9065223D0/ DATA GUESA1( 8,1)/ 0.2809620D0/ DATA GUESA2( 8,1)/ 5.0000000D0/ DATA GUESA3( 8,1)/ 0.8479180D0/ DATA GUESA1( 8,2)/ 0.0814300D0/ DATA GUESA2( 8,2)/ 7.0000000D0/ DATA GUESA3( 8,2)/ 1.4450710D0/ C DATA FOR ELEMENT 9 AM1: FLUORINE * DATA REFAM ( 9)/' F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THE 1OCHEM, 180, 1 (1988). '/ DATA USSAM1( 9)/ -136.1055790D0/ DATA UPPAM1( 9)/ -104.8898850D0/ DATA BETASA( 9)/ -69.5902770D0/ DATA BETAPA( 9)/ -27.9223600D0/ DATA ZS AM1( 9)/ 3.7700820D0/ DATA ZP AM1( 9)/ 2.4946700D0/ DATA ALPAM1( 9)/ 5.5178000D0/ DATA EISOLA( 9)/ -482.2905830D0/ DATA GSSAM1( 9)/ 16.9200000D0/ DATA GSPAM1( 9)/ 17.2500000D0/ DATA GPPAM1( 9)/ 16.7100000D0/ DATA GP2AM1( 9)/ 14.9100000D0/ DATA HSPAM1( 9)/ 4.8300000D0/ DATA DD AM1( 9)/ 0.4145203D0/ DATA QQ AM1( 9)/ 0.4909446D0/ DATA AM AM1( 9)/ 0.6218302D0/ DATA AD AM1( 9)/ 1.2088792D0/ DATA AQ AM1( 9)/ 0.9449355D0/ DATA GUESA1( 9,1)/ 0.2420790D0/ DATA GUESA2( 9,1)/ 4.8000000D0/ DATA GUESA3( 9,1)/ 0.9300000D0/ DATA GUESA1( 9,2)/ 0.0036070D0/ DATA GUESA2( 9,2)/ 4.6000000D0/ DATA GUESA3( 9,2)/ 1.6600000D0/ C DATA FOR ELEMENT 13 AM1: ALUMINUM * DATA REFAM (13)/' Al: (AM1): M. J. S. Dewar, A. J. Holder, Organ 1ometallics, 9, 508-511 (1990). '/ DATA USSAM1( 13)/ -24.3535850D0/ DATA UPPAM1( 13)/ -18.3636450D0/ DATA BETASA( 13)/ -3.8668220D0/ DATA BETAPA( 13)/ -2.3171460D0/ DATA ZSAM1 ( 13)/ 1.5165930D0/ DATA ZPAM1 ( 13)/ 1.3063470D0/ DATA ZDAM1 ( 13)/ 1.0000000D0/ DATA ALPAM1( 13)/ 1.9765860D0/ DATA EISOLA( 13)/ -46.4208150D0/ DATA GSSAM1( 13)/ 8.0900000D0/ DATA GSPAM1( 13)/ 6.6300000D0/ DATA GPPAM1( 13)/ 5.9800000D0/ DATA GP2AM1( 13)/ 5.4000000D0/ DATA HSPAM1( 13)/ 0.7000000D0/ DATA DDAM1 ( 13)/ 1.4040443D0/ DATA QQAM1 ( 13)/ 1.2809154D0/ DATA AMAM1 ( 13)/ 0.2973172D0/ DATA ADAM1 ( 13)/ 0.2630229D0/ DATA AQAM1 ( 13)/ 0.3427832D0/ DATA GUESA1( 13,1)/ 0.0900000D0/ DATA GUESA2( 13,1)/ 12.3924430D0/ DATA GUESA3( 13,1)/ 2.0503940D0/ C DATA FOR ELEMENT 14 AM1: SILICON * DATA REFAM (14)/' Si: (AM1): M.J.S.DEWAR, C. JIE, ORGANOMETALLICS 1, 6, 1486-1490 (1987). '/ DATA USSAM1(14)/ -33.9536220D0/ DATA UPPAM1(14)/ -28.9347490D0/ DATA BETASA(14)/ -3.784852D0/ DATA BETAPA(14)/ -1.968123D0/ DATA ZS AM1(14)/ 1.830697D0/ DATA ZP AM1(14)/ 1.2849530D0/ DATA ZD AM1(14)/ 1.0000000D0/ DATA ALPAM1(14)/ 2.257816D0/ DATA EISOLA(14)/ -79.0017420D0/ DATA GSSAM1(14)/ 9.8200000D0/ DATA GSPAM1(14)/ 8.3600000D0/ DATA GPPAM1(14)/ 7.3100000D0/ DATA GP2AM1(14)/ 6.5400000D0/ DATA HSPAM1(14)/ 1.3200000D0/ DATA DD AM1(14)/ 1.1631107D0/ DATA QQ AM1(14)/ 1.3022422D0/ DATA AM AM1(14)/ 0.3608967D0/ DATA AD AM1(14)/ 0.3829813D0/ DATA AQ AM1(14)/ 0.3712106D0/ DATA GUESA1(14,1)/ 0.25D0/ DATA GUESA2(14,1)/ 9.000D0/ DATA GUESA3(14,1)/ 0.911453D0/ DATA GUESA1(14,2)/ 0.061513D0/ DATA GUESA2(14,2)/ 5.00D0/ DATA GUESA3(14,2)/ 1.995569D0/ DATA GUESA1(14,3)/ 0.0207890D0/ DATA GUESA2(14,3)/ 5.00D0/ DATA GUESA3(14,3)/ 2.990610D0/ C DATA FOR ELEMENT 15 PHOSPHORUS DATA REFAM (15)/' P: (AM1): M.J.S.DEWAR, JIE, C, THEOCHEM, 187, 11 (1989) '/ DATA USSAM1( 15)/ -42.0298630D0/ DATA UPPAM1( 15)/ -34.0307090D0/ DATA BETASA( 15)/ -6.3537640D0/ DATA BETAPA( 15)/ -6.5907090D0/ DATA ZS AM1( 15)/ 1.9812800D0/ DATA ZP AM1( 15)/ 1.8751500D0/ DATA ZD AM1( 15)/ 1.0000000D0/ DATA ALPAM1( 15)/ 2.4553220D0/ DATA EISOLA( 15)/ -124.4368355D0/ DATA GSSAM1( 15)/ 11.5600050D0/ DATA GSPAM1( 15)/ 5.2374490D0/ DATA GPPAM1( 15)/ 7.8775890D0/ DATA GP2AM1( 15)/ 7.3076480D0/ DATA HSPAM1( 15)/ 0.7792380D0/ DATA DD AM1( 15)/ 1.0452022D0/ DATA QQ AM1( 15)/ 0.8923660D0/ DATA AM AM1( 15)/ 0.4248440D0/ DATA AD AM1( 15)/ 0.3275319D0/ DATA AQ AM1( 15)/ 0.4386854D0/ DATA GUESA1( 15,1)/ -0.0318270D0/ DATA GUESA2( 15,1)/ 6.0000000D0/ DATA GUESA3( 15,1)/ 1.4743230D0/ DATA GUESA1( 15,2)/ 0.0184700D0/ DATA GUESA2( 15,2)/ 7.0000000D0/ DATA GUESA3( 15,2)/ 1.7793540D0/ DATA GUESA1( 15,3)/ 0.0332900D0/ DATA GUESA2( 15,3)/ 9.0000000D0/ DATA GUESA3( 15,3)/ 3.0065760D0/ C DATA FOR ELEMENT 16 AM1: SULFUR * C DATA REFAM (16)/' S: (AM1): M.J.S.DEWAR, Y-C YUAN, THEOCHEM, IN 1 PRESS '/ DATA USSAM1(16)/ -56.6940560D0/ DATA UPPAM1(16)/ -48.7170490D0/ DATA BETASA(16)/ -3.9205660D0/ DATA BETAPA(16)/ -7.9052780D0/ DATA ZS AM1(16)/ 2.3665150D0/ DATA ZP AM1(16)/ 1.6672630D0/ DATA ZD AM1(16)/ 1.0000000D0/ DATA ALPAM1(16)/ 2.4616480D0/ DATA EISOLA(16)/ -191.7321930D0/ DATA GSSAM1(16)/ 11.7863290D0/ DATA GSPAM1(16)/ 8.6631270D0/ DATA GPPAM1(16)/ 10.0393080D0/ DATA GP2AM1(16)/ 7.7816880D0/ DATA HSPAM1(16)/ 2.5321370D0/ DATA DD AM1(16)/ 0.9004265D0/ DATA QQ AM1(16)/ 1.0036329D0/ DATA AM AM1(16)/ 0.4331617D0/ DATA AD AM1(16)/ 0.5907115D0/ DATA AQ AM1(16)/ 0.6454943D0/ DATA GUESA1(16,1)/ -0.5091950D0/ DATA GUESA2(16,1)/ 4.5936910D0/ DATA GUESA3(16,1)/ 0.7706650D0/ DATA GUESA1(16,2)/ -0.0118630D0/ DATA GUESA2(16,2)/ 5.8657310D0/ DATA GUESA3(16,2)/ 1.5033130D0/ DATA GUESA1(16,3)/ 0.0123340D0/ DATA GUESA2(16,3)/ 13.5573360D0/ DATA GUESA3(16,3)/ 2.0091730D0/ C DATA FOR ELEMENT 17 AM1: CHLORINE * DATA REFAM (17)/' Cl: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THE 1OCHEM, 180, 1 (1988). '/ DATA USSAM1(17)/ -111.6139480D0/ DATA UPPAM1(17)/ -76.6401070D0/ DATA BETASA(17)/ -24.5946700D0/ DATA BETAPA(17)/ -14.6372160D0/ DATA ZS AM1(17)/ 3.6313760D0/ DATA ZP AM1(17)/ 2.0767990D0/ DATA ZD AM1(17)/ 1.0000000D0/ DATA ALPAM1(17)/ 2.9193680D0/ DATA EISOLA(17)/ -372.1984310D0/ DATA GSSAM1(17)/ 15.0300000D0/ DATA GSPAM1(17)/ 13.1600000D0/ DATA GPPAM1(17)/ 11.3000000D0/ DATA GP2AM1(17)/ 9.9700000D0/ DATA HSPAM1(17)/ 2.4200000D0/ DATA DD AM1(17)/ 0.5406286D0/ DATA QQ AM1(17)/ 0.8057208D0/ DATA AM AM1(17)/ 0.5523705D0/ DATA AD AM1(17)/ 0.7693200D0/ DATA AQ AM1(17)/ 0.6133369D0/ DATA GUESA1(17,1)/ 0.0942430D0/ DATA GUESA2(17,1)/ 4.0000000D0/ DATA GUESA3(17,1)/ 1.3000000D0/ DATA GUESA1(17,2)/ 0.0271680D0/ DATA GUESA2(17,2)/ 4.0000000D0/ DATA GUESA3(17,2)/ 2.1000000D0/ C DATA FOR ELEMENT 30 ZINC DATA REFAM (30)/' Zn: (AM1): M.J.S. DEWAR, K.M. MERZ, ORGANOMET 1ALLICS, 7, 522-524 (1988) '/ DATA USSAM1( 30)/ -21.0400080D0/ DATA UPPAM1( 30)/ -17.6555740D0/ DATA BETASA( 30)/ -1.9974290D0/ DATA BETAPA( 30)/ -4.7581190D0/ DATA ZS AM1( 30)/ 1.9542990D0/ DATA ZP AM1( 30)/ 1.3723650D0/ DATA ZD AM1( 30)/ 1.0000000D0/ DATA ALPAM1( 30)/ 1.4845630D0/ DATA EISOLA( 30)/ -30.2800160D0/ DATA GSSAM1( 30)/ 11.8000000D0/ DATA GSPAM1( 30)/ 11.1820180D0/ DATA GPPAM1( 30)/ 13.3000000D0/ DATA GP2AM1( 30)/ 12.9305200D0/ DATA HSPAM1( 30)/ 0.4846060D0/ DATA DD AM1( 30)/ 1.3581113D0/ DATA QQ AM1( 30)/ 1.5457406D0/ DATA AM AM1( 30)/ 0.4336641D0/ DATA AD AM1( 30)/ 0.2317423D0/ DATA AQ AM1( 30)/ 0.2621165D0/ C DATA FOR ELEMENT 32 GERMANIUM DATA REFAM (32)/' Ge: (AM1): M.J.S.Dewar and C.Jie, Organometalli 1cs, 8, 1544, (1989) '/ DATA USSAM1( 32)/ -34.1838890D0/ DATA UPPAM1( 32)/ -28.6408110D0/ DATA BETASA( 32)/ -4.3566070D0/ DATA BETAPA( 32)/ -0.9910910D0/ DATA ZS AM1( 32)/ 1.2196310D0/ DATA ZP AM1( 32)/ 1.9827940D0/ DATA ALPAM1( 32)/ 2.1364050D0/ DATA EISOLA( 32)/ -78.7084810D0/ DATA GSSAM1( 32)/ 10.1686050D0/ DATA GSPAM1( 32)/ 8.1444730D0/ DATA GPPAM1( 32)/ 6.6719020D0/ DATA GP2AM1( 32)/ 6.2697060D0/ DATA HSPAM1( 32)/ 0.9370930D0/ DATA DD AM1( 32)/ 1.2472095D0/ DATA QQ AM1( 32)/ 1.0698642D0/ DATA AM AM1( 32)/ 0.3737084D0/ DATA AD AM1( 32)/ 0.3180309D0/ DATA AQ AM1( 32)/ 0.3485612D0/ C DATA FOR ELEMENT 35 AM1: BROMINE * DATA REFAM (35)/' Br: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THE 1OCHEM, 180, 1 (1988). '/ DATA USSAM1(35)/ -104.6560630D0/ DATA UPPAM1(35)/ -74.9300520D0/ DATA BETASA(35)/ -19.3998800D0/ DATA BETAPA(35)/ -8.9571950D0/ DATA ZS AM1(35)/ 3.0641330D0/ DATA ZP AM1(35)/ 2.0383330D0/ DATA ZD AM1(35)/ 1.0000000D0/ DATA ALPAM1(35)/ 2.5765460D0/ DATA EISOLA(35)/ -352.3142087D0/ DATA GSSAM1(35)/ 15.0364395D0/ DATA GSPAM1(35)/ 13.0346824D0/ DATA GPPAM1(35)/ 11.2763254D0/ DATA GP2AM1(35)/ 9.8544255D0/ DATA HSPAM1(35)/ 2.4558683D0/ DATA DD AM1(35)/ 0.8458104D0/ DATA QQ AM1(35)/ 1.0407133D0/ DATA AM AM1(35)/ 0.5526071D0/ DATA AD AM1(35)/ 0.6024598D0/ DATA AQ AM1(35)/ 0.5307555D0/ DATA GUESA1(35,1)/ 0.0666850D0/ DATA GUESA2(35,1)/ 4.0000000D0/ DATA GUESA3(35,1)/ 1.5000000D0/ DATA GUESA1(35,2)/ 0.0255680D0/ DATA GUESA2(35,2)/ 4.0000000D0/ DATA GUESA3(35,2)/ 2.3000000D0/ C DATA FOR ELEMENT 53 AM1: IODINE * DATA REFAM (53)/' I: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THE 1OCHEM, 180, 1 (1988). '/ DATA USSAM1(53)/ -103.5896630D0/ DATA UPPAM1(53)/ -74.4299970D0/ DATA BETASA(53)/ -8.4433270D0/ DATA BETAPA(53)/ -6.3234050D0/ DATA ZS AM1(53)/ 2.1028580D0/ DATA ZP AM1(53)/ 2.1611530D0/ DATA ZD AM1(53)/ 1.0000000D0/ DATA ALPAM1(53)/ 2.2994240D0/ DATA EISOLA(53)/ -346.8642857D0/ DATA GSSAM1(53)/ 15.0404486D0/ DATA GSPAM1(53)/ 13.0565580D0/ DATA GPPAM1(53)/ 11.1477837D0/ DATA GP2AM1(53)/ 9.9140907D0/ DATA HSPAM1(53)/ 2.4563820D0/ DATA DD AM1(53)/ 1.4878778D0/ DATA QQ AM1(53)/ 1.1887388D0/ DATA AM AM1(53)/ 0.5527544D0/ DATA AD AM1(53)/ 0.4497523D0/ DATA AQ AM1(53)/ 0.4631775D0/ DATA GUESA1(53,1)/ 0.0043610D0/ DATA GUESA2(53,1)/ 2.3000000D0/ DATA GUESA3(53,1)/ 1.8000000D0/ DATA GUESA1(53,2)/ 0.0157060D0/ DATA GUESA2(53,2)/ 3.0000000D0/ DATA GUESA3(53,2)/ 2.2400000D0/ C DATA FOR ELEMENT 80 MERCURY DATA REFAM (80)/' Hg: (AM1): M.J.S.Dewar and C.Jie, Organometalli 1cs 8, 1547, (1989) '/ DATA USSAM1( 80)/ -19.9415780D0/ DATA UPPAM1( 80)/ -11.1108700D0/ DATA BETASA( 80)/ -0.9086570D0/ DATA BETAPA( 80)/ -4.9093840D0/ DATA ZS AM1( 80)/ 2.0364130D0/ DATA ZP AM1( 80)/ 1.9557660D0/ DATA ALPAM1( 80)/ 1.4847340D0/ DATA EISOLA( 80)/ -29.0831560D0/ DATA GSSAM1( 80)/ 10.8000000D0/ DATA GSPAM1( 80)/ 9.3000000D0/ DATA GPPAM1( 80)/ 14.3000000D0/ DATA GP2AM1( 80)/ 13.5000000D0/ DATA HSPAM1( 80)/ 1.3000000D0/ DATA DD AM1( 80)/ 1.8750829D0/ DATA QQ AM1( 80)/ 1.5424241D0/ DATA AM AM1( 80)/ 0.3969129D0/ DATA AD AM1( 80)/ 0.2926605D0/ DATA AQ AM1( 80)/ 0.3360599D0/ C C START OF "OLD" ELEMENTS: THESE ARE OLD PARAMETERS WHICH C CAN BE USED, IF DESIRED, BY SPECIFYING "YEAR" C AS IN SI1978 OR S1983. C C DATA FOR ELEMENT 90 SILICON DATA REFAM (90)/' Si: (MNDO): M.J.S.DEWAR, M.L.MCKEE, H.S.RZEPA, 1J. AM. CHEM. SOC., 100 3607 1978'/ DATA USSAM1 (90)/ -40.5682920D0/ DATA UPPAM1 (90)/ -28.0891870D0/ DATA BETASA (90)/ -4.2562180D0/ DATA BETAPA (90)/ -4.2562180D0/ DATA ZSAM1 (90)/ 1.4353060D0/ DATA ZPAM1 (90)/ 1.4353060D0/ DATA ZDAM1 (90)/ 1.0000000D0/ DATA ALPAM1 (90)/ 2.1961078D0/ DATA EISOLA (90)/ -90.5399580D0/ DATA DDAM1 (90)/ 1.4078712D0/ DATA QQAM1 (90)/ 1.1658281D0/ DATA AMAM1 (90)/ 0.3608967D0/ DATA ADAM1 (90)/ 0.3441817D0/ DATA AQAM1 (90)/ 0.3999442D0/ DATA HSPAM1 (90)/1.32D00/ DATA GP2AM1 (90)/6.54D00/ DATA GPPAM1 (90)/7.31D00/ DATA GSPAM1 (90)/8.36D00/ DATA GSSAM1 (90)/9.82D00/ DATA REFAM (91)/' S: (MNDO): M.J.S.DEWAR, H.S. RZEPA, M.L.MCKEE, 1 J.AM.CHEM.SOC.100, 3607 (1978).'/ DATA USSAM1 (91)/ -75.2391520D0/ DATA UPPAM1 (91)/ -57.8320130D0/ DATA BETASA (91)/ -11.1422310D0/ DATA BETAPA (91)/ -11.1422310D0/ DATA ZSAM1 (91)/ 2.6135910D0/ DATA ZPAM1 (91)/ 2.0343930D0/ DATA ZDAM1 (91)/ 1.0000000D0/ DATA ALPAM1 (91)/ 2.4916445D0/ DATA EISOLA (91)/ -235.4413560D0/ DATA GSSAM1 (91)/ 12.8800000D0/ DATA GSPAM1 (91)/ 11.2600000D0/ DATA GPPAM1 (91)/ 9.9000000D0/ DATA GP2AM1 (91)/ 8.8300000D0/ DATA HSPAM1 (91)/ 2.2600000D0/ DATA DDAM1 (91)/ 0.8231596D0/ DATA QQAM1 (91)/ 0.8225156D0/ DATA AMAM1 (91)/ 0.4733554D0/ DATA ADAM1 (91)/ 0.5889395D0/ DATA AQAM1 (91)/ 0.5632724D0/ DATA REFAM (102)/' Cb: (AM1): Capped Bond (Hydrogen-like, takes 1 on zero charge.) '/ C DATA FOR ELEMENT102 DATA USSAM1 (102)/ -11.9062760D0/ DATA BETASA (102)/-9999999.0000000D0/ DATA ZSAM1 (102)/ 4.0000000D0/ DATA ZPAM1 (102)/ 0.3000000D0/ DATA ZDAM1 (102)/ 0.3000000D0/ DATA ALPAM1 (102)/ 2.5441341D0/ DATA EISOLA (102)/ 4.0000000D0/ DATA GSSAM1 (102)/ 12.8480000D0/ DATA HSPAM1 (102)/ 0.1000000D0/ DATA DDAM1 (102)/ 0.0684105D0/ DATA QQAM1 (102)/ 1.0540926D0/ DATA AMAM1 (102)/ 0.4721793D0/ DATA ADAM1 (102)/ 0.9262742D0/ DATA AQAM1 (102)/ 0.2909059D0/ C C START OF MNDO-PM3 PARAMETER SET C C DATA FOR ELEMENT 1 HYDROGEN DATA REFPM3 ( 1)/' H: (PM3): J. J. P. STEWART, J. COMP. CHEM. 1 10, 209 (1989). '/ DATA USSPM3( 1)/ -13.0733210D0/ DATA BETASP( 1)/ -5.6265120D0/ DATA ZSPM3 ( 1)/ 0.9678070D0/ DATA ALPPM3( 1)/ 3.3563860D0/ DATA EISOLP( 1)/ -13.0733210D0/ DATA GSSPM3( 1)/ 14.7942080D0/ DATA AMPM3 ( 1)/ 0.5437048D0/ DATA ADPM3 ( 1)/ 0.5437048D0/ DATA AQPM3 ( 1)/ 0.5437048D0/ DATA GUESP1( 1,1)/ 1.1287500D0/ DATA GUESP2( 1,1)/ 5.0962820D0/ DATA GUESP3( 1,1)/ 1.5374650D0/ DATA GUESP1( 1,2)/ -1.0603290D0/ DATA GUESP2( 1,2)/ 6.0037880D0/ DATA GUESP3( 1,2)/ 1.5701890D0/ C DATA FOR ELEMENT 4 BERYLLIUM DATA REFPM3( 4)/ ' Be: (PM3): J. J. P. STEWART, J. COMP. CHEM. 1(ACCEPTED) '/ DATA USSPM3( 4)/ -17.2647520D0/ DATA UPPPM3( 4)/ -11.3042430D0/ DATA BETASP( 4)/ -3.9620530D0/ DATA BETAPP( 4)/ -2.7806840D0/ DATA ZSPM3 ( 4)/ 0.8774390D0/ DATA ZPPM3 ( 4)/ 1.5087550D0/ DATA ALPPM3( 4)/ 1.5935360D0/ DATA EISOLP( 4)/ -25.5166530D0/ DATA GSSPM3( 4)/ 9.0128510D0/ DATA GSPPM3( 4)/ 6.5761990D0/ DATA GPPPM3( 4)/ 6.0571820D0/ DATA GP2PM3( 4)/ 9.0052190D0/ DATA HSPPM3( 4)/ 0.5446790D0/ DATA DDPM3 ( 4)/ 1.0090531D0/ DATA QQPM3 ( 4)/ 0.8117586D0/ DATA AMPM3 ( 4)/ 0.3312330D0/ DATA ADPM3 ( 4)/ 0.2908996D0/ DATA AQPM3 ( 4)/ 0.3530008D0/ DATA GUESP1( 4,1)/ 1.6315720D0/ DATA GUESP2( 4,1)/ 2.6729620D0/ DATA GUESP3( 4,1)/ 1.7916860D0/ DATA GUESP1( 4,2)/ -2.1109590D0/ DATA GUESP2( 4,2)/ 1.9685940D0/ DATA GUESP3( 4,2)/ 1.7558710D0/ C DATA FOR ELEMENT 6 CARBON DATA REFPM3 ( 6)/' C: (PM3): J. J. P. STEWART, J. COMP. CHEM. 1 10, 209 (1989). '/ DATA USSPM3( 6)/ -47.2703200D0/ DATA UPPPM3( 6)/ -36.2669180D0/ DATA BETASP( 6)/ -11.9100150D0/ DATA BETAPP( 6)/ -9.8027550D0/ DATA ZSPM3 ( 6)/ 1.5650850D0/ DATA ZPPM3 ( 6)/ 1.8423450D0/ DATA ALPPM3( 6)/ 2.7078070D0/ DATA EISOLP( 6)/ -111.2299170D0/ DATA GSSPM3( 6)/ 11.2007080D0/ DATA GSPPM3( 6)/ 10.2650270D0/ DATA GPPPM3( 6)/ 10.7962920D0/ DATA GP2PM3( 6)/ 9.0425660D0/ DATA HSPPM3( 6)/ 2.2909800D0/ DATA DDPM3 ( 6)/ 0.8332396D0/ DATA QQPM3 ( 6)/ 0.6647750D0/ DATA AMPM3 ( 6)/ 0.4116394D0/ DATA ADPM3 ( 6)/ 0.5885862D0/ DATA AQPM3 ( 6)/ 0.7647667D0/ DATA GUESP1( 6,1)/ 0.0501070D0/ DATA GUESP2( 6,1)/ 6.0031650D0/ DATA GUESP3( 6,1)/ 1.6422140D0/ DATA GUESP1( 6,2)/ 0.0507330D0/ DATA GUESP2( 6,2)/ 6.0029790D0/ DATA GUESP3( 6,2)/ 0.8924880D0/ C DATA FOR ELEMENT 7 NITROGEN DATA REFPM3 ( 7)/' N: (PM3): J. J. P. STEWART, J. COMP. CHEM. 1 10, 209 (1989). '/ DATA USSPM3( 7)/ -49.3356720D0/ DATA UPPPM3( 7)/ -47.5097360D0/ DATA BETASP( 7)/ -14.0625210D0/ DATA BETAPP( 7)/ -20.0438480D0/ DATA ZSPM3 ( 7)/ 2.0280940D0/ DATA ZPPM3 ( 7)/ 2.3137280D0/ DATA ALPPM3( 7)/ 2.8305450D0/ DATA EISOLP( 7)/ -157.6137755D0/ DATA GSSPM3( 7)/ 11.9047870D0/ DATA GSPPM3( 7)/ 7.3485650D0/ DATA GPPPM3( 7)/ 11.7546720D0/ DATA GP2PM3( 7)/ 10.8072770D0/ DATA HSPPM3( 7)/ 1.1367130D0/ DATA DDPM3 ( 7)/ 0.6577006D0/ DATA QQPM3 ( 7)/ 0.5293383D0/ DATA AMPM3 ( 7)/ 0.4375151D0/ DATA ADPM3 ( 7)/ 0.5030995D0/ DATA AQPM3 ( 7)/ 0.7364933D0/ DATA GUESP1( 7,1)/ 1.5016740D0/ DATA GUESP2( 7,1)/ 5.9011480D0/ DATA GUESP3( 7,1)/ 1.7107400D0/ DATA GUESP1( 7,2)/ -1.5057720D0/ DATA GUESP2( 7,2)/ 6.0046580D0/ DATA GUESP3( 7,2)/ 1.7161490D0/ C DATA FOR ELEMENT 8 OXYGEN DATA REFPM3 ( 8)/' O: (PM3): J. J. P. STEWART, J. COMP. CHEM. 1 10, 209 (1989). '/ DATA USSPM3( 8)/ -86.9930020D0/ DATA UPPPM3( 8)/ -71.8795800D0/ DATA BETASP( 8)/ -45.2026510D0/ DATA BETAPP( 8)/ -24.7525150D0/ DATA ZSPM3 ( 8)/ 3.7965440D0/ DATA ZPPM3 ( 8)/ 2.3894020D0/ DATA ALPPM3( 8)/ 3.2171020D0/ DATA EISOLP( 8)/ -289.3422065D0/ DATA GSSPM3( 8)/ 15.7557600D0/ DATA GSPPM3( 8)/ 10.6211600D0/ DATA GPPPM3( 8)/ 13.6540160D0/ DATA GP2PM3( 8)/ 12.4060950D0/ DATA HSPPM3( 8)/ 0.5938830D0/ DATA DDPM3 ( 8)/ 0.4086173D0/ DATA QQPM3 ( 8)/ 0.5125738D0/ DATA AMPM3 ( 8)/ 0.5790430D0/ DATA ADPM3 ( 8)/ 0.5299630D0/ DATA AQPM3 ( 8)/ 0.8179630D0/ DATA GUESP1( 8,1)/ -1.1311280D0/ DATA GUESP2( 8,1)/ 6.0024770D0/ DATA GUESP3( 8,1)/ 1.6073110D0/ DATA GUESP1( 8,2)/ 1.1378910D0/ DATA GUESP2( 8,2)/ 5.9505120D0/ DATA GUESP3( 8,2)/ 1.5983950D0/ C DATA FOR ELEMENT 9 FLUORINE DATA REFPM3 ( 9)/' F: (PM3): J. J. P. STEWART, J. COMP. CHEM. 1 10, 209 (1989). '/ DATA USSPM3( 9)/ -110.4353030D0/ DATA UPPPM3( 9)/ -105.6850470D0/ DATA BETASP( 9)/ -48.4059390D0/ DATA BETAPP( 9)/ -27.7446600D0/ DATA ZSPM3 ( 9)/ 4.7085550D0/ DATA ZPPM3 ( 9)/ 2.4911780D0/ DATA ALPPM3( 9)/ 3.3589210D0/ DATA EISOLP( 9)/ -437.5171690D0/ DATA GSSPM3( 9)/ 10.4966670D0/ DATA GSPPM3( 9)/ 16.0736890D0/ DATA GPPPM3( 9)/ 14.8172560D0/ DATA GP2PM3( 9)/ 14.4183930D0/ DATA HSPPM3( 9)/ 0.7277630D0/ DATA DDPM3 ( 9)/ 0.3125302D0/ DATA QQPM3 ( 9)/ 0.4916328D0/ DATA AMPM3 ( 9)/ 0.3857650D0/ DATA ADPM3 ( 9)/ 0.6768503D0/ DATA AQPM3 ( 9)/ 0.6120047D0/ DATA GUESP1( 9,1)/ -0.0121660D0/ DATA GUESP2( 9,1)/ 6.0235740D0/ DATA GUESP3( 9,1)/ 1.8568590D0/ DATA GUESP1( 9,2)/ -0.0028520D0/ DATA GUESP2( 9,2)/ 6.0037170D0/ DATA GUESP3( 9,2)/ 2.6361580D0/ C DATA FOR ELEMENT 12 MAGNESIUM DATA REFPM3(12)/ ' Mg: (PM3): J. J. P. STEWART, J. COMP. CHEM. 1(ACCEPTED) '/ DATA USSPM3( 12)/ -14.6236880D0/ DATA UPPPM3( 12)/ -14.1734600D0/ DATA BETASP( 12)/ -2.0716910D0/ DATA BETAPP( 12)/ -0.5695810D0/ DATA ZSPM3 ( 12)/ 0.6985520D0/ DATA ZPPM3 ( 12)/ 1.4834530D0/ DATA ALPPM3( 12)/ 1.3291470D0/ DATA EISOLP( 12)/ -22.5530760D0/ DATA GSSPM3( 12)/ 6.6943000D0/ DATA GSPPM3( 12)/ 6.7939950D0/ DATA GPPPM3( 12)/ 6.9104460D0/ DATA GP2PM3( 12)/ 7.0908230D0/ DATA HSPPM3( 12)/ 0.5433000D0/ DATA DDPM3 ( 12)/ 1.1403950D0/ DATA QQPM3 ( 12)/ 1.1279899D0/ DATA AMPM3 ( 12)/ 0.2460235D0/ DATA ADPM3 ( 12)/ 0.2695751D0/ DATA AQPM3 ( 12)/ 0.2767522D0/ DATA GUESP1( 12,1)/ 2.1170500D0/ DATA GUESP2( 12,1)/ 6.0094770D0/ DATA GUESP3( 12,1)/ 2.0844060D0/ DATA GUESP1( 12,2)/ -2.5477670D0/ DATA GUESP2( 12,2)/ 4.3953700D0/ DATA GUESP3( 12,2)/ 2.0636740D0/ C DATA FOR ELEMENT 13 ALUMINUM DATA REFPM3 (13)/' Al: (PM3): J. J. P. STEWART, J. COMP. CHEM. 1 10, 209 (1989). '/ DATA USSPM3( 13)/ -24.8454040D0/ DATA UPPPM3( 13)/ -22.2641590D0/ DATA BETASP( 13)/ -0.5943010D0/ DATA BETAPP( 13)/ -0.9565500D0/ DATA ZSPM3 ( 13)/ 1.7028880D0/ DATA ZPPM3 ( 13)/ 1.0736290D0/ DATA ZDPM3 ( 13)/ 1.0000000D0/ DATA ALPPM3( 13)/ 1.5217030D0/ DATA EISOLP( 13)/ -46.8647630D0/ DATA GSSPM3( 13)/ 5.7767370D0/ DATA GSPPM3( 13)/ 11.6598560D0/ DATA GPPPM3( 13)/ 6.3477900D0/ DATA GP2PM3( 13)/ 6.1210770D0/ DATA HSPPM3( 13)/ 4.0062450D0/ DATA DDPM3 ( 13)/ 1.2102799D0/ DATA QQPM3 ( 13)/ 1.5585645D0/ DATA AMPM3 ( 13)/ 0.2123020D0/ DATA ADPM3 ( 13)/ 0.6418584D0/ DATA AQPM3 ( 13)/ 0.2262838D0/ DATA GUESP1( 13,1)/ -0.4730900D0/ DATA GUESP2( 13,1)/ 1.9158250D0/ DATA GUESP3( 13,1)/ 1.4517280D0/ DATA GUESP1( 13,2)/ -0.1540510D0/ DATA GUESP2( 13,2)/ 6.0050860D0/ DATA GUESP3( 13,2)/ 2.5199970D0/ C DATA FOR ELEMENT 14 SILICON DATA REFPM3 (14)/' Si: (PM3): J. J. P. STEWART, J. COMP. CHEM. 1 10, 209 (1989). '/ DATA USSPM3( 14)/ -26.7634830D0/ DATA UPPPM3( 14)/ -22.8136350D0/ DATA BETASP( 14)/ -2.8621450D0/ DATA BETAPP( 14)/ -3.9331480D0/ DATA ZSPM3 ( 14)/ 1.6350750D0/ DATA ZPPM3 ( 14)/ 1.3130880D0/ DATA ZDPM3 ( 14)/ 1.0000000D0/ DATA ALPPM3( 14)/ 2.1358090D0/ DATA EISOLP( 14)/ -67.7882140D0/ DATA GSSPM3( 14)/ 5.0471960D0/ DATA GSPPM3( 14)/ 5.9490570D0/ DATA GPPPM3( 14)/ 6.7593670D0/ DATA GP2PM3( 14)/ 5.1612970D0/ DATA HSPPM3( 14)/ 0.9198320D0/ DATA DDPM3 ( 14)/ 1.3144550D0/ DATA QQPM3 ( 14)/ 1.2743396D0/ DATA AMPM3 ( 14)/ 0.1854905D0/ DATA ADPM3 ( 14)/ 0.3060715D0/ DATA AQPM3 ( 14)/ 0.4877432D0/ DATA GUESP1( 14,1)/ -0.3906000D0/ DATA GUESP2( 14,1)/ 6.0000540D0/ DATA GUESP3( 14,1)/ 0.6322620D0/ DATA GUESP1( 14,2)/ 0.0572590D0/ DATA GUESP2( 14,2)/ 6.0071830D0/ DATA GUESP3( 14,2)/ 2.0199870D0/ C DATA FOR ELEMENT 15 PHOSPHORUS DATA REFPM3 (15)/' P: (PM3): J. J. P. STEWART, J. COMP. CHEM. 1 10, 209 (1989). '/ DATA USSPM3( 15)/ -40.4130960D0/ DATA UPPPM3( 15)/ -29.5930520D0/ DATA BETASP( 15)/ -12.6158790D0/ DATA BETAPP( 15)/ -4.1600400D0/ DATA ZSPM3 ( 15)/ 2.0175630D0/ DATA ZPPM3 ( 15)/ 1.5047320D0/ DATA ZDPM3 ( 15)/ 1.0000000D0/ DATA ALPPM3( 15)/ 1.9405340D0/ DATA EISOLP( 15)/ -117.9591740D0/ DATA GSSPM3( 15)/ 7.8016150D0/ DATA GSPPM3( 15)/ 5.1869490D0/ DATA GPPPM3( 15)/ 6.6184780D0/ DATA GP2PM3( 15)/ 6.0620020D0/ DATA HSPPM3( 15)/ 1.5428090D0/ DATA DDPM3 ( 15)/ 1.0644947D0/ DATA QQPM3 ( 15)/ 1.1120386D0/ DATA AMPM3 ( 15)/ 0.2867187D0/ DATA ADPM3 ( 15)/ 0.4309446D0/ DATA AQPM3 ( 15)/ 0.3732517D0/ DATA GUESP1( 15,1)/ -0.6114210D0/ DATA GUESP2( 15,1)/ 1.9972720D0/ DATA GUESP3( 15,1)/ 0.7946240D0/ DATA GUESP1( 15,2)/ -0.0939350D0/ DATA GUESP2( 15,2)/ 1.9983600D0/ DATA GUESP3( 15,2)/ 1.9106770D0/ C DATA FOR ELEMENT 16 SULFUR DATA REFPM3 (16)/' S: (PM3): J. J. P. STEWART, J. COMP. CHEM. 1 10, 209 (1989). '/ DATA USSPM3( 16)/ -49.8953710D0/ DATA UPPPM3( 16)/ -44.3925830D0/ DATA BETASP( 16)/ -8.8274650D0/ DATA BETAPP( 16)/ -8.0914150D0/ DATA ZSPM3 ( 16)/ 1.8911850D0/ DATA ZPPM3 ( 16)/ 1.6589720D0/ DATA ZDPM3 ( 16)/ 1.0000000D0/ DATA ALPPM3( 16)/ 2.2697060D0/ DATA EISOLP( 16)/ -183.4537395D0/ DATA GSSPM3( 16)/ 8.9646670D0/ DATA GSPPM3( 16)/ 6.7859360D0/ DATA GPPPM3( 16)/ 9.9681640D0/ DATA GP2PM3( 16)/ 7.9702470D0/ DATA HSPPM3( 16)/ 4.0418360D0/ DATA DDPM3 ( 16)/ 1.1214313D0/ DATA QQPM3 ( 16)/ 1.0086488D0/ DATA AMPM3 ( 16)/ 0.3294622D0/ DATA ADPM3 ( 16)/ 0.6679118D0/ DATA AQPM3 ( 16)/ 0.6137472D0/ DATA GUESP1( 16,1)/ -0.3991910D0/ DATA GUESP2( 16,1)/ 6.0006690D0/ DATA GUESP3( 16,1)/ 0.9621230D0/ DATA GUESP1( 16,2)/ -0.0548990D0/ DATA GUESP2( 16,2)/ 6.0018450D0/ DATA GUESP3( 16,2)/ 1.5799440D0/ C DATA FOR ELEMENT 17 CHLORINE DATA REFPM3 (17)/' Cl: (PM3): J. J. P. STEWART, J. COMP. CHEM. 1 10, 209 (1989). '/ DATA USSPM3( 17)/ -100.6267470D0/ DATA UPPPM3( 17)/ -53.6143960D0/ DATA BETASP( 17)/ -27.5285600D0/ DATA BETAPP( 17)/ -11.5939220D0/ DATA ZSPM3 ( 17)/ 2.2462100D0/ DATA ZPPM3 ( 17)/ 2.1510100D0/ DATA ZDPM3 ( 17)/ 1.0000000D0/ DATA ALPPM3( 17)/ 2.5172960D0/ DATA EISOLP( 17)/ -315.1949480D0/ DATA GSSPM3( 17)/ 16.0136010D0/ DATA GSPPM3( 17)/ 8.0481150D0/ DATA GPPPM3( 17)/ 7.5222150D0/ DATA GP2PM3( 17)/ 7.5041540D0/ DATA HSPPM3( 17)/ 3.4811530D0/ DATA DDPM3 ( 17)/ 0.9175856D0/ DATA QQPM3 ( 17)/ 0.7779230D0/ DATA AMPM3 ( 17)/ 0.5885190D0/ DATA ADPM3 ( 17)/ 0.6814522D0/ DATA AQPM3 ( 17)/ 0.3643694D0/ DATA GUESP1( 17,1)/ -0.1715910D0/ DATA GUESP2( 17,1)/ 6.0008020D0/ DATA GUESP3( 17,1)/ 1.0875020D0/ DATA GUESP1( 17,2)/ -0.0134580D0/ DATA GUESP2( 17,2)/ 1.9666180D0/ DATA GUESP3( 17,2)/ 2.2928910D0/ C DATA FOR ELEMENT 30 ZINC DATA REFPM3(30)/ ' Zn: (PM3): J. J. P. STEWART, J. COMP. CHEM. 1(ACCEPTED) '/ DATA USSPM3( 30)/ -18.5321980D0/ DATA UPPPM3( 30)/ -11.0474090D0/ DATA BETASP( 30)/ -0.7155780D0/ DATA BETAPP( 30)/ -6.3518640D0/ DATA ZSPM3 ( 30)/ 1.8199890D0/ DATA ZPPM3 ( 30)/ 1.5069220D0/ DATA ZDPM3 ( 30)/ 1.0000000D0/ DATA ALPPM3( 30)/ 1.3501260D0/ DATA EISOLP( 30)/ -27.3872000D0/ DATA GSSPM3( 30)/ 9.6771960D0/ DATA GSPPM3( 30)/ 7.7362040D0/ DATA GPPPM3( 30)/ 4.9801740D0/ DATA GP2PM3( 30)/ 4.6696560D0/ DATA HSPPM3( 30)/ 0.6004130D0/ DATA DDPM3 ( 30)/ 1.5005758D0/ DATA QQPM3 ( 30)/ 1.4077174D0/ DATA AMPM3 ( 30)/ 0.3556485D0/ DATA ADPM3 ( 30)/ 0.2375689D0/ DATA AQPM3 ( 30)/ 0.2661069D0/ DATA GUESP1( 30,1)/ -0.1112340D0/ DATA GUESP2( 30,1)/ 6.0014780D0/ DATA GUESP3( 30,1)/ 1.5160320D0/ DATA GUESP1( 30,2)/ -0.1323700D0/ DATA GUESP2( 30,2)/ 1.9958390D0/ DATA GUESP3( 30,2)/ 2.5196420D0/ C DATA FOR ELEMENT 31 GALLIUM DATA REFPM3(31)/ ' Ga: (PM3): J. J. P. STEWART, J. COMP. CHEM. 1(ACCEPTED) '/ DATA USSPM3( 31)/ -29.8555930D0/ DATA UPPPM3( 31)/ -21.8753710D0/ DATA BETASP( 31)/ -4.9456180D0/ DATA BETAPP( 31)/ -0.4070530D0/ DATA ZSPM3 ( 31)/ 1.8470400D0/ DATA ZPPM3 ( 31)/ 0.8394110D0/ DATA ALPPM3( 31)/ 1.6051150D0/ DATA EISOLP( 31)/ -57.3280250D0/ DATA GSSPM3( 31)/ 8.4585540D0/ DATA GSPPM3( 31)/ 8.9256190D0/ DATA GPPPM3( 31)/ 5.0868550D0/ DATA GP2PM3( 31)/ 4.9830450D0/ DATA HSPPM3( 31)/ 2.0512600D0/ DATA DDPM3 ( 31)/ 0.9776692D0/ DATA QQPM3 ( 31)/ 2.5271534D0/ DATA AMPM3 ( 31)/ 0.3108620D0/ DATA ADPM3 ( 31)/ 0.5129360D0/ DATA AQPM3 ( 31)/ 0.1546208D0/ DATA GUESP1( 31,1)/ -0.5601790D0/ DATA GUESP2( 31,1)/ 5.6232730D0/ DATA GUESP3( 31,1)/ 1.5317800D0/ DATA GUESP1( 31,2)/ -0.2727310D0/ DATA GUESP2( 31,2)/ 1.9918430D0/ DATA GUESP3( 31,2)/ 2.1838640D0/ C DATA FOR ELEMENT 32 GERMANIUM DATA REFPM3(32)/ ' Ge: (PM3): J. J. P. STEWART, J. COMP. CHEM. 1(ACCEPTED) '/ DATA USSPM3( 32)/ -35.4671955D0/ DATA UPPPM3( 32)/ -31.5863583D0/ DATA BETASP( 32)/ -5.3250024D0/ DATA BETAPP( 32)/ -2.2501567D0/ DATA ZSPM3 ( 32)/ 2.2373526D0/ DATA ZPPM3 ( 32)/ 1.5924319D0/ DATA ALPPM3( 32)/ 1.9723370D0/ DATA EISOLP( 32)/ -84.0156006D0/ DATA GSSPM3( 32)/ 5.3769635D0/ DATA GSPPM3( 32)/ 10.2095293D0/ DATA GPPPM3( 32)/ 7.6718647D0/ DATA GP2PM3( 32)/ 6.9242663D0/ DATA HSPPM3( 32)/ 1.3370204D0/ DATA DDPM3 ( 32)/ 1.1920304D0/ DATA QQPM3 ( 32)/ 1.3321263D0/ DATA AMPM3 ( 32)/ 0.1976098D0/ DATA ADPM3 ( 32)/ 0.3798182D0/ DATA AQPM3 ( 32)/ 0.3620669D0/ DATA GUESP1( 32,1)/ 0.9631726D0/ DATA GUESP2( 32,1)/ 6.0120134D0/ DATA GUESP3( 32,1)/ 2.1633655D0/ DATA GUESP1( 32,2)/ -0.9593891D0/ DATA GUESP2( 32,2)/ 5.7491802D0/ DATA GUESP3( 32,2)/ 2.1693724D0/ C DATA FOR ELEMENT 33 ARSENIC DATA REFPM3(33)/ ' As: (PM3): J. J. P. STEWART, J. COMP. CHEM. 1(ACCEPTED) '/ DATA USSPM3( 33)/ -38.5074240D0/ DATA UPPPM3( 33)/ -35.1524150D0/ DATA BETASP( 33)/ -8.2321650D0/ DATA BETAPP( 33)/ -5.0173860D0/ DATA ZSPM3 ( 33)/ 2.6361770D0/ DATA ZPPM3 ( 33)/ 1.7038890D0/ DATA ALPPM3( 33)/ 1.7944770D0/ DATA EISOLP( 33)/ -122.6326140D0/ DATA GSSPM3( 33)/ 8.7890010D0/ DATA GSPPM3( 33)/ 5.3979830D0/ DATA GPPPM3( 33)/ 8.2872500D0/ DATA GP2PM3( 33)/ 8.2103460D0/ DATA HSPPM3( 33)/ 1.9510340D0/ DATA DDPM3 ( 33)/ 0.9679655D0/ DATA QQPM3 ( 33)/ 1.2449874D0/ DATA AMPM3 ( 33)/ 0.3230063D0/ DATA ADPM3 ( 33)/ 0.5042239D0/ DATA AQPM3 ( 33)/ 0.2574219D0/ DATA GUESP1( 33,1)/ -0.4600950D0/ DATA GUESP2( 33,1)/ 1.9831150D0/ DATA GUESP3( 33,1)/ 1.0867930D0/ DATA GUESP1( 33,2)/ -0.0889960D0/ DATA GUESP2( 33,2)/ 1.9929440D0/ DATA GUESP3( 33,2)/ 2.1400580D0/ C DATA FOR ELEMENT 34 SELENIUM DATA REFPM3(34)/ ' Se: (PM3): J. J. P. STEWART, J. COMP. CHEM. 1(ACCEPTED) '/ DATA USSPM3( 34)/ -55.3781350D0/ DATA UPPPM3( 34)/ -49.8230760D0/ DATA BETASP( 34)/ -6.1578220D0/ DATA BETAPP( 34)/ -5.4930390D0/ DATA ZSPM3 ( 34)/ 2.8280510D0/ DATA ZPPM3 ( 34)/ 1.7325360D0/ DATA ALPPM3( 34)/ 3.0439570D0/ DATA EISOLP( 34)/ -192.7748115D0/ DATA GSSPM3( 34)/ 7.4325910D0/ DATA GSPPM3( 34)/ 10.0604610D0/ DATA GPPPM3( 34)/ 9.5683260D0/ DATA GP2PM3( 34)/ 7.7242890D0/ DATA HSPPM3( 34)/ 4.0165580D0/ DATA DDPM3 ( 34)/ 0.8719813D0/ DATA QQPM3 ( 34)/ 1.2244019D0/ DATA AMPM3 ( 34)/ 0.2731566D0/ DATA ADPM3 ( 34)/ 0.7509697D0/ DATA AQPM3 ( 34)/ 0.5283737D0/ DATA GUESP1( 34,1)/ 0.0478730D0/ DATA GUESP2( 34,1)/ 6.0074000D0/ DATA GUESP3( 34,1)/ 2.0817170D0/ DATA GUESP1( 34,2)/ 0.1147200D0/ DATA GUESP2( 34,2)/ 6.0086720D0/ DATA GUESP3( 34,2)/ 1.5164230D0/ C DATA FOR ELEMENT 35 BROMINE DATA REFPM3 (35)/' Br: (PM3): J. J. P. STEWART, J. COMP. CHEM. 1 10, 209 (1989). '/ DATA USSPM3( 35)/ -116.6193110D0/ DATA UPPPM3( 35)/ -74.2271290D0/ DATA BETASP( 35)/ -31.1713420D0/ DATA BETAPP( 35)/ -6.8140130D0/ DATA ZSPM3 ( 35)/ 5.3484570D0/ DATA ZPPM3 ( 35)/ 2.1275900D0/ DATA ZDPM3 ( 35)/ 1.0000000D0/ DATA ALPPM3( 35)/ 2.5118420D0/ DATA EISOLP( 35)/ -352.5398970D0/ DATA GSSPM3( 35)/ 15.9434250D0/ DATA GSPPM3( 35)/ 16.0616800D0/ DATA GPPPM3( 35)/ 8.2827630D0/ DATA GP2PM3( 35)/ 7.8168490D0/ DATA HSPPM3( 35)/ 0.5788690D0/ DATA DDPM3 ( 35)/ 0.2759025D0/ DATA QQPM3 ( 35)/ 0.9970532D0/ DATA AMPM3 ( 35)/ 0.5859399D0/ DATA ADPM3 ( 35)/ 0.6755383D0/ DATA AQPM3 ( 35)/ 0.3823719D0/ DATA GUESP1( 35,1)/ 0.9604580D0/ DATA GUESP2( 35,1)/ 5.9765080D0/ DATA GUESP3( 35,1)/ 2.3216540D0/ DATA GUESP1( 35,2)/ -0.9549160D0/ DATA GUESP2( 35,2)/ 5.9447030D0/ DATA GUESP3( 35,2)/ 2.3281420D0/ C DATA FOR ELEMENT 48 CADMIUM DATA REFPM3(48)/ ' Cd: (PM3): J. J. P. STEWART, J. COMP. CHEM. 1(ACCEPTED) '/ DATA USSPM3( 48)/ -15.8285840D0/ DATA UPPPM3( 48)/ 8.7497950D0/ DATA BETASP( 48)/ -8.5819440D0/ DATA BETAPP( 48)/ -0.6010340D0/ DATA ZSPM3 ( 48)/ 1.6793510D0/ DATA ZPPM3 ( 48)/ 2.0664120D0/ DATA ALPPM3( 48)/ 1.5253820D0/ DATA EISOLP( 48)/ -22.4502080D0/ DATA GSSPM3( 48)/ 9.2069600D0/ DATA GSPPM3( 48)/ 8.2315390D0/ DATA GPPPM3( 48)/ 4.9481040D0/ DATA GP2PM3( 48)/ 4.6696560D0/ DATA HSPPM3( 48)/ 1.6562340D0/ DATA DDPM3 ( 48)/ 1.5982681D0/ DATA QQPM3 ( 48)/ 1.2432402D0/ DATA AMPM3 ( 48)/ 0.3383668D0/ DATA ADPM3 ( 48)/ 0.3570290D0/ DATA AQPM3 ( 48)/ 0.2820582D0/ C DATA FOR ELEMENT 49 INDIUM DATA REFPM3(49)/ ' In: (PM3): J. J. P. STEWART, J. COMP. CHEM. 1(ACCEPTED) '/ DATA USSPM3( 49)/ -26.1762050D0/ DATA UPPPM3( 49)/ -20.0058220D0/ DATA BETASP( 49)/ -2.9933190D0/ DATA BETAPP( 49)/ -1.8289080D0/ DATA ZSPM3 ( 49)/ 2.0161160D0/ DATA ZPPM3 ( 49)/ 1.4453500D0/ DATA ALPPM3( 49)/ 1.4183850D0/ DATA EISOLP( 49)/ -51.9750470D0/ DATA GSSPM3( 49)/ 6.5549000D0/ DATA GSPPM3( 49)/ 8.2298730D0/ DATA GPPPM3( 49)/ 6.2992690D0/ DATA GP2PM3( 49)/ 4.9842110D0/ DATA HSPPM3( 49)/ 2.6314610D0/ DATA DDPM3 ( 49)/ 1.5766241D0/ DATA QQPM3 ( 49)/ 1.7774563D0/ DATA AMPM3 ( 49)/ 0.2409004D0/ DATA ADPM3 ( 49)/ 0.4532655D0/ DATA AQPM3 ( 49)/ 0.3689812D0/ DATA GUESP1( 49,1)/ -0.3431380D0/ DATA GUESP2( 49,1)/ 1.9940340D0/ DATA GUESP3( 49,1)/ 1.6255160D0/ DATA GUESP1( 49,2)/ -0.1095320D0/ DATA GUESP2( 49,2)/ 5.6832170D0/ DATA GUESP3( 49,2)/ 2.8670090D0/ C DATA FOR ELEMENT 50 TIN DATA REFPM3(50)/ ' Sn: (PM3): J. J. P. STEWART, J. COMP. CHEM. 1(ACCEPTED) '/ DATA USSPM3( 50)/ -34.5501920D0/ DATA UPPPM3( 50)/ -25.8944190D0/ DATA BETASP( 50)/ -2.7858020D0/ DATA BETAPP( 50)/ -2.0059990D0/ DATA ZSPM3 ( 50)/ 2.3733280D0/ DATA ZPPM3 ( 50)/ 1.6382330D0/ DATA ALPPM3( 50)/ 1.6996500D0/ DATA EISOLP( 50)/ -78.8877790D0/ DATA GSSPM3( 50)/ 10.1900330D0/ DATA GSPPM3( 50)/ 7.2353270D0/ DATA GPPPM3( 50)/ 5.6738100D0/ DATA GP2PM3( 50)/ 5.1822140D0/ DATA HSPPM3( 50)/ 1.0331570D0/ DATA DDPM3 ( 50)/ 1.3120038D0/ DATA QQPM3 ( 50)/ 1.5681814D0/ DATA AMPM3 ( 50)/ 0.3744959D0/ DATA ADPM3 ( 50)/ 0.3218163D0/ DATA AQPM3 ( 50)/ 0.2832529D0/ DATA GUESP1( 50,1)/ -0.1503530D0/ DATA GUESP2( 50,1)/ 6.0056940D0/ DATA GUESP3( 50,1)/ 1.7046420D0/ DATA GUESP1( 50,2)/ -0.0444170D0/ DATA GUESP2( 50,2)/ 2.2573810D0/ DATA GUESP3( 50,2)/ 2.4698690D0/ C DATA FOR ELEMENT 51 ANTIMONY DATA REFPM3(51)/ ' Sb: (PM3): J. J. P. STEWART, J. COMP. CHEM. 1(ACCEPTED) '/ DATA USSPM3( 51)/ -56.4321960D0/ DATA UPPPM3( 51)/ -29.4349540D0/ DATA BETASP( 51)/ -14.7942170D0/ DATA BETAPP( 51)/ -2.8179480D0/ DATA ZSPM3 ( 51)/ 2.3430390D0/ DATA ZPPM3 ( 51)/ 1.8999920D0/ DATA ALPPM3( 51)/ 2.0343010D0/ DATA EISOLP( 51)/ -148.9382890D0/ DATA GSSPM3( 51)/ 9.2382770D0/ DATA GSPPM3( 51)/ 5.2776800D0/ DATA GPPPM3( 51)/ 6.3500000D0/ DATA GP2PM3( 51)/ 6.2500000D0/ DATA HSPPM3( 51)/ 2.4244640D0/ DATA DDPM3 ( 51)/ 1.4091903D0/ DATA QQPM3 ( 51)/ 1.3521354D0/ DATA AMPM3 ( 51)/ 0.3395177D0/ DATA ADPM3 ( 51)/ 0.4589010D0/ DATA AQPM3 ( 51)/ 0.2423472D0/ DATA GUESP1( 51,1)/ 3.0020280D0/ DATA GUESP2( 51,1)/ 6.0053420D0/ DATA GUESP3( 51,1)/ 0.8530600D0/ DATA GUESP1( 51,2)/ -0.0188920D0/ DATA GUESP2( 51,2)/ 6.0114780D0/ DATA GUESP3( 51,2)/ 2.7933110D0/ C DATA FOR ELEMENT 52 TELLURIUM DATA REFPM3(52)/ ' Te: (PM3): J. J. P. STEWART, J. COMP. CHEM. 1(ACCEPTED) '/ DATA USSPM3( 52)/ -44.9380360D0/ DATA UPPPM3( 52)/ -46.3140990D0/ DATA BETASP( 52)/ -2.6651460D0/ DATA BETAPP( 52)/ -3.8954300D0/ DATA ZSPM3 ( 52)/ 4.1654920D0/ DATA ZPPM3 ( 52)/ 1.6475550D0/ DATA ALPPM3( 52)/ 2.4850190D0/ DATA EISOLP( 52)/ -168.0945925D0/ DATA GSSPM3( 52)/ 10.2550730D0/ DATA GSPPM3( 52)/ 8.1691450D0/ DATA GPPPM3( 52)/ 7.7775920D0/ DATA GP2PM3( 52)/ 7.7551210D0/ DATA HSPPM3( 52)/ 3.7724620D0/ DATA DDPM3 ( 52)/ 0.3484177D0/ DATA QQPM3 ( 52)/ 1.5593085D0/ DATA AMPM3 ( 52)/ 0.3768862D0/ DATA ADPM3 ( 52)/ 1.1960743D0/ DATA AQPM3 ( 52)/ 0.2184786D0/ DATA GUESP1( 52,1)/ 0.0333910D0/ DATA GUESP2( 52,1)/ 5.9563790D0/ DATA GUESP3( 52,1)/ 2.2775750D0/ DATA GUESP1( 52,2)/ -1.9218670D0/ DATA GUESP2( 52,2)/ 4.9732190D0/ DATA GUESP3( 52,2)/ 0.5242430D0/ C DATA FOR ELEMENT 53 IODINE DATA REFPM3 (53)/' I: (PM3): J. J. P. STEWART, J. COMP. CHEM. 1 10, 209 (1989). '/ DATA USSPM3( 53)/ -96.4540370D0/ DATA UPPPM3( 53)/ -61.0915820D0/ DATA BETASP( 53)/ -14.4942340D0/ DATA BETAPP( 53)/ -5.8947030D0/ DATA ZSPM3 ( 53)/ 7.0010130D0/ DATA ZPPM3 ( 53)/ 2.4543540D0/ DATA ZDPM3 ( 53)/ 1.0000000D0/ DATA ALPPM3( 53)/ 1.9901850D0/ DATA EISOLP( 53)/ -288.3160860D0/ DATA GSSPM3( 53)/ 13.6319430D0/ DATA GSPPM3( 53)/ 14.9904060D0/ DATA GPPPM3( 53)/ 7.2883300D0/ DATA GP2PM3( 53)/ 5.9664070D0/ DATA HSPPM3( 53)/ 2.6300350D0/ DATA DDPM3 ( 53)/ 0.1581469D0/ DATA QQPM3 ( 53)/ 1.0467302D0/ DATA AMPM3 ( 53)/ 0.5009902D0/ DATA ADPM3 ( 53)/ 1.6699104D0/ DATA AQPM3 ( 53)/ 0.5153082D0/ DATA GUESP1( 53,1)/ -0.1314810D0/ DATA GUESP2( 53,1)/ 5.2064170D0/ DATA GUESP3( 53,1)/ 1.7488240D0/ DATA GUESP1( 53,2)/ -0.0368970D0/ DATA GUESP2( 53,2)/ 6.0101170D0/ DATA GUESP3( 53,2)/ 2.7103730D0/ C DATA FOR ELEMENT 80 MERCURY DATA REFPM3(80)/ ' Hg: (PM3): J. J. P. STEWART, J. COMP. CHEM. 1(ACCEPTED) '/ DATA USSPM3( 80)/ -17.7622290D0/ DATA UPPPM3( 80)/ -18.3307510D0/ DATA BETASP( 80)/ -3.1013650D0/ DATA BETAPP( 80)/ -3.4640310D0/ DATA ZSPM3 ( 80)/ 1.4768850D0/ DATA ZPPM3 ( 80)/ 2.4799510D0/ DATA ALPPM3( 80)/ 1.5293770D0/ DATA EISOLP( 80)/ -28.8997380D0/ DATA GSSPM3( 80)/ 6.6247200D0/ DATA GSPPM3( 80)/ 10.6392970D0/ DATA GPPPM3( 80)/ 14.7092830D0/ DATA GP2PM3( 80)/ 16.0007400D0/ DATA HSPPM3( 80)/ 2.0363110D0/ DATA DDPM3 ( 80)/ 1.2317811D0/ DATA QQPM3 ( 80)/ 1.2164033D0/ DATA AMPM3 ( 80)/ 0.2434664D0/ DATA ADPM3 ( 80)/ 0.4515472D0/ DATA AQPM3 ( 80)/ 0.2618394D0/ DATA GUESP1( 80,1)/ 1.0827200D0/ DATA GUESP2( 80,1)/ 6.4965980D0/ DATA GUESP3( 80,1)/ 1.1951460D0/ DATA GUESP1( 80,2)/ -0.0965530D0/ DATA GUESP2( 80,2)/ 3.9262810D0/ DATA GUESP3( 80,2)/ 2.6271600D0/ C DATA FOR ELEMENT 81 THALLIUM DATA REFPM3(81)/ ' Tl: (PM3): J. J. P. STEWART, J. COMP. CHEM. 1(ACCEPTED) '/ DATA USSPM3( 81)/ -30.0531700D0/ DATA UPPPM3( 81)/ -26.9206370D0/ DATA BETASP( 81)/ -1.0844950D0/ DATA BETAPP( 81)/ -7.9467990D0/ DATA ZSPM3 ( 81)/ 6.8679210D0/ DATA ZPPM3 ( 81)/ 1.9694450D0/ DATA ALPPM3( 81)/ 1.3409510D0/ DATA EISOLP( 81)/ -56.6492050D0/ DATA GSSPM3( 81)/ 10.4604120D0/ DATA GSPPM3( 81)/ 11.2238830D0/ DATA GPPPM3( 81)/ 4.9927850D0/ DATA GP2PM3( 81)/ 8.9627270D0/ DATA HSPPM3( 81)/ 2.5304060D0/ DATA DDPM3 ( 81)/ 0.0781362D0/ DATA QQPM3 ( 81)/ 1.5317110D0/ DATA AMPM3 ( 81)/ 0.3844326D0/ DATA ADPM3 ( 81)/ 2.5741815D0/ DATA AQPM3 ( 81)/ 0.2213264D0/ DATA GUESP1( 81,1)/ -1.3613990D0/ DATA GUESP2( 81,1)/ 3.5572260D0/ DATA GUESP3( 81,1)/ 1.0928020D0/ DATA GUESP1( 81,2)/ -0.0454010D0/ DATA GUESP2( 81,2)/ 2.3069950D0/ DATA GUESP3( 81,2)/ 2.9650290D0/ C DATA FOR ELEMENT 82 LEAD DATA REFPM3(82)/ ' Pb: (PM3): J. J. P. STEWART, J. COMP. CHEM. 1(ACCEPTED) '/ DATA USSPM3( 82)/ -30.3227560D0/ DATA UPPPM3( 82)/ -24.4258340D0/ DATA BETASP( 82)/ -6.1260240D0/ DATA BETAPP( 82)/ -1.3954300D0/ DATA ZSPM3 ( 82)/ 3.1412890D0/ DATA ZPPM3 ( 82)/ 1.8924180D0/ DATA ALPPM3( 82)/ 1.6200450D0/ DATA EISOLP( 82)/ -73.4660775D0/ DATA GSSPM3( 82)/ 7.0119920D0/ DATA GSPPM3( 82)/ 6.7937820D0/ DATA GPPPM3( 82)/ 5.1837800D0/ DATA GP2PM3( 82)/ 5.0456510D0/ DATA HSPPM3( 82)/ 1.5663020D0/ DATA DDPM3 ( 82)/ 0.9866290D0/ DATA QQPM3 ( 82)/ 1.5940562D0/ DATA AMPM3 ( 82)/ 0.2576991D0/ DATA ADPM3 ( 82)/ 0.4527678D0/ DATA AQPM3 ( 82)/ 0.2150175D0/ DATA GUESP1( 82,1)/ -0.1225760D0/ DATA GUESP2( 82,1)/ 6.0030620D0/ DATA GUESP3( 82,1)/ 1.9015970D0/ DATA GUESP1( 82,2)/ -0.0566480D0/ DATA GUESP2( 82,2)/ 4.7437050D0/ DATA GUESP3( 82,2)/ 2.8618790D0/ C DATA FOR ELEMENT 83 BISMUTH DATA REFPM3(83)/ ' Bi: (PM3): J. J. P. STEWART, J. COMP. CHEM. 1(ACCEPTED) '/ DATA USSPM3( 83)/ -33.4959380D0/ DATA UPPPM3( 83)/ -35.5210260D0/ DATA BETASP( 83)/ -5.6072830D0/ DATA BETAPP( 83)/ -5.8001520D0/ DATA ZSPM3 ( 83)/ 4.9164510D0/ DATA ZPPM3 ( 83)/ 1.9349350D0/ DATA ALPPM3( 83)/ 1.8574310D0/ DATA EISOLP( 83)/ -109.2774910D0/ DATA GSSPM3( 83)/ 4.9894800D0/ DATA GSPPM3( 83)/ 6.1033080D0/ DATA GPPPM3( 83)/ 8.6960070D0/ DATA GP2PM3( 83)/ 8.3354470D0/ DATA HSPPM3( 83)/ 0.5991220D0/ DATA DDPM3 ( 83)/ 0.2798609D0/ DATA QQPM3 ( 83)/ 1.5590294D0/ DATA AMPM3 ( 83)/ 0.1833693D0/ DATA ADPM3 ( 83)/ 0.6776013D0/ DATA AQPM3 ( 83)/ 0.2586520D0/ DATA GUESP1( 83,1)/ 2.5816930D0/ DATA GUESP2( 83,1)/ 5.0940220D0/ DATA GUESP3( 83,1)/ 0.4997870D0/ DATA GUESP1( 83,2)/ 0.0603200D0/ DATA GUESP2( 83,2)/ 6.0015380D0/ DATA GUESP3( 83,2)/ 2.4279700D0/ C DATA FOR ELEMENT 103 CAPPED BOND DATA REFPM3(102)/' Cb: (PM3): Capped Bond (Hydrogen-like, takes 1on a zero charge.) '/ DATA USSPM3(102)/ -11.9062760D0/ DATA BETASP(102)/-9999999.0000000D0/ DATA ZSPM3 (102)/ 4.0000000D0/ DATA ZPPM3 (102)/ 0.3000000D0/ DATA ZDPM3 (102)/ 0.3000000D0/ DATA ALPPM3(102)/ 2.5441341D0/ DATA EISOLP(102)/ 4.0000000D0/ DATA GSSPM3(102)/ 12.8480000D0/ DATA HSPPM3(102)/ 0.1000000D0/ DATA DDPM3 (102)/ 0.0684105D0/ DATA QQPM3 (102)/ 1.0540926D0/ DATA AMPM3 (102)/ 0.4721793D0/ DATA ADPM3 (102)/ 0.9262742D0/ DATA AQPM3 (102)/ 0.2909059D0/ END SUBROUTINE donhco(coord) IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' C C Notice of Public Domain nature of MOPAC C C 'This computer program is a work of the United States C Government and as such is not subject to protection by C copyright (17 U.S.C. # 105.) Any person who fraudulently C places a copyright notice or does any other act contrary C to the provisions of 17 U.S. Code 506(c) shall be subject C to the penalties provided therein. This notice shall not C be altered or removed from this software and is to be on C all reproductions.' C C COMMON /GEOKST/ NATOMS,LABELS(NUMATM), 1 NA(NUMATM),NB(NUMATM),NC(NUMATM) COMMON /MOLMEC/ HTYPE(4),NHCO(4,20),NNHCO,ITYPE COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, 2 NCLOSE,NOPEN,NDUMY,FRACT 3 /KEYWRD/ KEYWRD 4 /NATORB/ NATORB(107) COMMON /CORE / CORE(107) 1 /BETAS / BETAS(107),BETAP(107),BETAD(107) 2 /MOLORB/ USPD(MAXORB),PSPD(MAXORB) 3 /VSIPS / VS(107),VP(107),VD(107) 4 /ONELEC/ USS(107),UPP(107),UDD(107) COMMON /ATHEAT/ ATHEAT 1 /POLVOL/ POLVOL(107) 2 /MULTIP/ DD(107),QQ(107),AM(107),AD(107),AQ(107) 3 /TWOELE/ GSS(107),GSP(107),GPP(107),GP2(107),HSP(107) 4 ,GSD(107),GPD(107),GDD(107) 5 /IDEAA / GUESA1(107,10),GUESA2(107,10),GUESA3(107,10) 6 /IDEAS / GUESS1(107,10),GUESS2(107,10),GUESS3(107,10) 7 /IDEAP / GUESP1(107,10),GUESP2(107,10),GUESP3(107,10) COMMON /ALPHA / ALP(107) 1 /REFS/ ALLREF(107,4) 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), 3ADM(107), AQM(107), GSSM(107), GSPM(107), GPPM(107), 4GP2M(107), HSPM(107), POLVOM(107) 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 /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) COMMON /GEOM / GEO(3,NUMATM) PARAMETER (MDUMY=MAXPAR**2-MPACK) COMMON /SCRACH/ RXYZ(MPACK), XDUMY(MDUMY) * * COMMON BLOCKS FOR MINDO/3 * COMMON /ONELE3 / USS3(18),UPP3(18) 1 /ATOMI3 / EISOL3(18),EHEAT3(18) 2 /EXPON3 / ZS3(18),ZP3(18) * * END OF MINDO/3 COMMON BLOCKS * COMMON /EXPONT/ ZS(107),ZP(107),ZD(107) COMMON /ATOMIC/ EISOL(107),EHEAT(107) DIMENSION COORD(3,NUMATM), ISWAP(2,20), ESTORE(107) CHARACTER*241 KEYWRD, OLDE(20)*6, ALLREF*80 LOGICAL DEBUG, UHF,EXCI, TRIP, MINDO3, BIRAD, AM1, LPM3, 1LMNDO, HALFE, SLOW DATA ESTORE(1)/0.D0/ C C WRITE OUT THE INTERATOMIC DISTANCES C C CALL GMETRY(GEO,COORD) RMIN=100.D0 L=0 DO 170 I=1,NUMAT DO 170 J=1,I L=L+1 RXYZ(L)=SQRT((COORD(1,I)-COORD(1,J))**2+ 1 (COORD(2,I)-COORD(2,J))**2+ 2 (COORD(3,I)-COORD(3,J))**2) IF(RMIN.GT.RXYZ(L) .AND. I .NE. J .AND. 1 (NAT(I).LT.103 .OR. NAT(J).LT.103)) THEN IMINR=I JMINR=J RMIN=RXYZ(L) ENDIF 170 CONTINUE C CALL VECPRT(RXYZ,NUMAT) NNHCO=0 C C SET UP MOLECULAR-MECHANICS CORRECTION TO -(C=O)-(NH)- LINKAGE C THIS WILL BE USED IF MMOK HAS BEEN SPECIFIED. C ITYPE=1 IF(INDEX(KEYWRD,'AM1').NE.0)ITYPE=2 IF(INDEX(KEYWRD,'PM3').NE.0)ITYPE=3 IF(INDEX(KEYWRD,'MINDO').NE.0)ITYPE=4 C C IDENTIFY O=C-N-H SYSTEMS VIA THE INTERATOMIC DISTANCES MATRIX DO 220 I=1,NUMAT IF(NAT(I).NE.8) GOTO 220 DO 210 J=1,NUMAT IF(NAT(J).NE.6) GOTO 210 IJ=MAX(I,J) JI=I+J-IJ IF(RXYZ((IJ*(IJ-1))/2+JI).GT.1.3)GOTO 210 DO 200 K=1,NUMAT IF(NAT(K).NE.7) GOTO 200 JK=MAX(J,K) KJ=J+K-JK IF(RXYZ((JK*(JK-1))/2+KJ).GT.1.6)GOTO 200 DO 190 L=1,NUMAT IF(NAT(L).NE.1) GOTO 190 KL=MAX(K,L) LK=K+L-KL IF(RXYZ((KL*(KL-1))/2+LK).GT.1.3)GOTO 190 C C WE HAVE A H-N-C=O SYSTEM. THE ATOM NUMBERS ARE L-K-J-I C NOW SEARCH OUT ATOM ATTACHED TO NITROGEN, THIS SPECIFIES C THE SYSTEM X-N-C=O C DO 180 M=1,NUMAT IF(M.EQ.K.OR.M.EQ.L.OR.M.EQ.J) GOTO 180 MK=MAX(M,K) KM=M+K-MK IF(RXYZ((MK*(MK-1))/2+KM).GT.1.7)GOTO 180 NNHCO=NNHCO+1 NHCO(1,NNHCO)=I NHCO(2,NNHCO)=J NHCO(3,NNHCO)=K NHCO(4,NNHCO)=M NNHCO=NNHCO+1 NHCO(1,NNHCO)=I NHCO(2,NNHCO)=J NHCO(3,NNHCO)=K NHCO(4,NNHCO)=L GOTO 190 180 CONTINUE 190 CONTINUE 200 CONTINUE 210 CONTINUE 220 CONTINUE IF(NNHCO.NE.0)THEN IF(INDEX(KEYWRD,'MMOK').NE.0) THEN WRITE(6,'(A)')' MOLECULAR MECHANICS CORRECTION APPLIED TO PE 1PTIDELINKAGE' ELSEIF(INDEX(KEYWRD,'NOMM').NE.0)THEN WRITE(6,'(A,I2,2A)')' THERE ARE ',NNHCO/2,' PEPTIDE LINKAGES 1',' IDENTIFIED IN THIS SYSTEM' WRITE(6,'(A)')' IF YOU WANT MM CORRECTION TO THE CONH BARRIE 1R, ADD THE KEY-WORD "MMOK"' NNHCO=0 ELSE WRITE(6,'(A)')' THIS SYSTEM CONTAINS -HNCO- GROUPS.' WRITE(6,'(A)')' YOU MUST SPECIFY "NOMM" OR "MMOK" REGARDING 1MOLECULAR MECHANICS CORRECTION' STOP ENDIF ENDIF END SUBROUTINE DERIV(CRD,GRAD) IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' DIMENSION GRAD(*), CRD(3,*) ************************************************************************ * * DERIV CALCULATES THE DERIVATIVES OF THE ENERGY WITH RESPECT TO THE * INTERNAL COORDINATES. THIS IS DONE BY FINITE DIFFERENCES. * * THE MAIN ARRAYS IN DERIV ARE: * LOC INTEGER ARRAY, LOC(1,I) CONTAINS THE ADDRESS OF THE ATOM * INTERNAL COORDINATE LOC(2,I) IS TO BE USED IN THE * DERIVATIVE CALCULATION. * GEO ARRAY \GEO\ HOLDS THE INTERNAL COORDINATES. * GRAD ON EXIT, CONTAINS THE DERIVATIVES * ************************************************************************ COMMON / EULER/ TVEC(3,3), ID COMMON /OKMANY/ ISOK COMMON /GEOVAR/ NVAR,LOC(2,MAXPAR), IDUMY, DUMMY(MAXPAR) COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, 2 NCLOSE,NOPEN,NDUMY,FRACT COMMON /GEOKST/ NATOMS,LABELS(NUMATM), 1NA(NUMATM),NB(NUMATM),NC(NUMATM) COMMON /GRAVEC/ COSINE COMMON /GEOSYM/ NDEP, LOCPAR(MAXPAR), IDEPFN(MAXPAR), 1LOCDEP(MAXPAR) COMMON /PATH / LATOM,LPARAM,REACT(200) COMMON /UCELL / L1L,L2L,L3L,L1U,L2U,L3U COMMON /XYZGRA/ DXYZ(9*NUMATM) COMMON /ENUCLR/ ENUCLR COMMON /NUMCAL/ NUMCAL COMMON /HMATRX/ H(MPACK) COMMON /ATHEAT/ ATHEAT COMMON /KEYWRD/ KEYWRD COMMON /ERRFN / ERRFN(MAXPAR), AICORR(MAXPAR) COMMON /WORK3 / WORK2(4*MPACK) COMMON /GENRAL/ COORD(3,NUMATM), COLD(3,NUMATM*3), GOLD(MAXPAR), 1 XPARAM(MAXPAR) CHARACTER*241 KEYWRD, LINE*80, GETNAM*80 DIMENSION CHANGE(3), XJUC(3), AIDREF(MAXPAR) SAVE SCF1, HALFE, IDELTA, SLOW LOGICAL DEBUG, HALFE, SCF1, CI, PRECIS, SLOW, AIC, NOANCI, 1AIFRST, ISOK, GEOOK, INT DATA ICALCN /0/ IF(ICALCN.NE.NUMCAL) THEN AIFRST= (INDEX(KEYWRD,'RESTART').EQ.0) DEBUG = (INDEX(KEYWRD,'DERIV') .NE. 0) PRECIS= (INDEX(KEYWRD,'PREC') .NE. 0) INT = (INDEX(KEYWRD,' XYZ') .EQ. 0) GEOOK = (INDEX(KEYWRD,'GEO-OK') .NE. 0) CI = (INDEX(KEYWRD,'C.I.') .NE. 0) SCF1 = (INDEX(KEYWRD,'1SCF') .NE. 0) AIC=(INDEX(KEYWRD,'AIDER').NE.0) ICAPA=ICHAR('A') ILOWA=ICHAR('a') ILOWZ=ICHAR('z') ICALCN=NUMCAL HALFE = (NOPEN.GT.NCLOSE.AND.FRACT.NE.2.D0.AND.FRACT.NE.0.D0 1 .OR. CI) ENDIF c WRITE (6,*)'nvar = ',NVAR IF(NVAR.EQ.0) RETURN NOANCI=.FALSE. IF(HALFE) THEN NOANCI=(INDEX(KEYWRD,'NOANCI').NE.0 .OR. NOPEN.EQ.NORBS) ENDIF DO I=1,NATOMS DO J=1,3 COORD(J,I)=CRD(J,I) enddo enddo C C COORD NOW HOLDS THE CARTESIAN COORDINATES C IF(HALFE.AND..NOT.NOANCI) THEN IF(DEBUG)WRITE(6,*) 'DOING ANALYTICAL C.I. DERIVATIVES' CALL DERNVO(COORD,DXYZ) ELSE IF(DEBUG)WRITE(6,*) 'DOING VARIATIONALLY OPIMIZED DERIVATIVES' CALL DCART(COORD,DXYZ) ENDIF c WRITE(6,*)'GRADIENTS (DXYZ):' c DO I=1,NATOMS c WRITE(6,*)'X= ',DXYZ(3*(I-1)+1),' Y= ',DXYZ(3*(I-1)+2),' Z= ', c $ DXYZ(3*(I-1)+3) c ENDDO DO i=1,NATOMS DO J=1,3 GRAD(3*(I-1)+J)=DXYZ(3*(I-1)+J) ENDDO ENDDO RETURN END SUBROUTINE COMPFG(XPARAM,INT,ESCF,FULSCF,GRAD,LGRAD) IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' DIMENSION XPARAM(MAXPAR),GRAD(MAXPAR) LOGICAL LGRAD, FULSCF COMMON /GEOVAR/ NVAR,LOC(2,MAXPAR),IDUMY,DUMY(MAXPAR) COMMON /GEOSYM/ NDEP,LOCPAR(MAXPAR),IDEPFN(MAXPAR),LOCDEP(MAXPAR) COMMON /GEOM / GEO(3,NUMATM) COMMON /ATHEAT/ ATHEAT COMMON /WMATRX/ WJ(N2ELEC), WK(N2ELEC) COMMON /ENUCLR/ ENUCLR COMMON /NATYPE/ NZTYPE(107),MTYPE(30),LTYPE COMMON /ELECT / ELECT PARAMETER (MDUMY=MAXPAR**2-MPACK) COMMON /SCRACH/ RXYZ(MPACK), XDUMY(MDUMY) COMMON /HMATRX/ H(MPACK) COMMON /GEOKST/ NATOMS,LABELS(NUMATM), 1 NA(NUMATM), NB(NUMATM), NC(NUMATM) COMMON /ERRFN / ERRFN(MAXPAR), AICORR(MAXPAR) COMMON /VECTOR/ C(MORB2),EIGS(MAXORB),CBETA(MORB2),EIGB(MAXORB) COMMON /LAST / LAST COMMON /NUMCAL/ NUMCAL COMMON /SCFTYP/ EMIN, LIMSCF COMMON /MOLMEC/ HTYPE(4),NHCO(4,20),NNHCO,ITYPE 1 /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 2 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, 3 NCLOSE,NOPEN,NDUMY,FRACT C COSMO change A. Klamt LOGICAL ISEPS, USEPS , UPDA COMMON /ISEPS/ ISEPS, USEPS, UPDA C end of COSMO change C*********************************************************************** C C COMPFG CALCULATES (A) THE HEAT OF FORMATION OF THE SYSTEM, AND C (B) THE GRADIENTS, IF LGRAD IS .TRUE. C C ON INPUT XPARAM = ARRAY OF PARAMETERS TO BE USED IN INTERNAL COORDS C LGRAD = .TRUE. IF GRADIENTS ARE NEEDED, .FALSE. OTHERWISE C INT = .TRUE. IF HEAT OF FORMATION IS TO BE CALCULATED C FULSCF = .TRUE. IF FULL SCF TO BE DONE, .FALSE. OTHERWISE. C C ON OUTPUT ESCF = HEAT OF FORMATION. C GRAD = ARRAY OF GRADIENTS, IF LGRAD = .TRUE. C C*********************************************************************** COMMON /KEYWRD/KEYWRD CHARACTER*241 KEYWRD LOGICAL DEBUG, INT, PRINT, ANALYT, LARGE, USEDCI, 1FORCE, TIMES, AIDER DIMENSION COORD(3,NUMATM), W(N2ELEC), DEGREE(3), XPAREF(MAXPAR) 1,DELTAP(NMECI**2) ,DELTA(NMECI*MAXORB) SAVE DEGREE, PRINT, DEBUG EQUIVALENCE (W,WJ) DATA ICALCN /0/ C MNDO AM1 PM3 MINDO/ DO I=1,NATOMS DO J=1,3 COORD(J,I) = XPARAM((I-1)*3+J) ENDDO ENDDO IF (ICALCN.NE.NUMCAL) THEN WRITE(6,*)"counting the number of NH-C=O groups" CALL donhco(coord) ICALCN=NUMCAL HTYPE(1)=6.1737D0 HTYPE(2)=3.3191D0 HTYPE(3)=7.1853D0 HTYPE(4)=1.7712D0 LTYPE=0 DO 30 I=1,NUMAT IF(NAT(I).LT.99)THEN DO 10 J=1,LTYPE 10 IF(NAT(I).EQ.MTYPE(J)) GOTO 20 LTYPE=LTYPE+1 MTYPE(LTYPE)=NAT(I) NZTYPE(NAT(I))=LTYPE C C LTYPE = NUMBER OF TYPES OF REAL ATOM PRESENT C MTYPE = TYPES OF REAL ATOMS PRESENT J=LTYPE 20 CONTINUE ENDIF 30 CONTINUE AIDER=(INDEX(KEYWRD,'AIDER').NE.0) TIMES=(INDEX(KEYWRD,'TIMES').NE.0) ANALYT=(INDEX(KEYWRD,'ANALYT').NE.0) IF(INT.AND.ANALYT)CALL SETUPG DEGREE(1)=1.D0 IF(INDEX(KEYWRD,' XYZ').NE.0)THEN DEGREE(2)=1.D0 ELSE DEGREE(2)=180.D0/3.141592652589D0 ENDIF DEGREE(3)=DEGREE(2) USEDCI=(NCLOSE.NE.NOPEN.AND.FRACT.NE.2.D0.AND.FRACT.NE.0.D0 1 .OR.(INDEX(KEYWRD,'C.I.').NE.0)) FORCE=(INDEX(KEYWRD,'FORCE').NE.0) LARGE=(INDEX(KEYWRD,'LARGE') .NE. 0) PRINT=(INDEX(KEYWRD,'COMPFG') .NE. 0) DEBUG=(INDEX(KEYWRD,'DEBUG') .NE. 0 .AND. PRINT) EMIN=0.D0 ENDIF C CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC C DO I=1,NATOMS DO J=1,3 COORD(J,I) = XPARAM((I-1)*3+J) ENDDO ENDDO IF(INT.AND.ANALYT)REWIND 2 IF(INT)CALL HCORE(COORD, H, W, WJ, WK, ENUCLR) IF(NORBS.GT.0.AND.NELECS.GT.0) THEN IF(INT) CALL ITER(H, W, WJ, WK, ELECT, FULSCF,.TRUE.) ELSE ELECT=0.D0 ENDIF ESCF=(ELECT+ENUCLR)*23.061D0+ATHEAT IF(ESCF.LT.EMIN.OR.EMIN.EQ.0.D0)EMIN=ESCF DO 60 I=1,NNHCO CALL DIHED(COORD,NHCO(1,I),NHCO(2,I),NHCO(3,I),NHCO(4,I),ANGLE) ESCF=ESCF+HTYPE(ITYPE)*SIN(ANGLE)**2 60 CONTINUE C C FIND DERIVATIVES IF DESIRED C IF(LGRAD) THEN C WRITE(6,*)'Calling DERIV' CALL DERIV(COORD,GRAD) ENDIF c WRITE(6,*)'GRADIENTS (',LGRAD,'):' c DO I=1,NATOMS c WRITE(6,*)'X= ',GRAD(3*(I-1)+1),' Y= ',GRAD(3*(I-1)+2),' Z= ', c $ GRAD(3*(I-1)+3) c ENDDO C C REFORM DENSITY MATRIX, IF A C.I. DONE AND EITHER THE LAST SCF OR A C FORCE CALCULATION C IF(USEDCI.AND. (LAST.EQ.1 .OR. FORCE)) 1CALL MECIP(C,NORBS,DELTAP,DELTA) RETURN END SUBROUTINE MOLDAT(MODE) IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' COMMON /GEOKST/ NATOMS,LABELS(NUMATM), 1 NA(NUMATM),NB(NUMATM),NC(NUMATM) COMMON /MOLMEC/ HTYPE(4),NHCO(4,20),NNHCO,ITYPE COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, 2 NCLOSE,NOPEN,NDUMY,FRACT 3 /KEYWRD/ KEYWRD 4 /NATORB/ NATORB(107) COMMON /CORE / CORE(107) 1 /BETAS / BETAS(107),BETAP(107),BETAD(107) 2 /MOLORB/ USPD(MAXORB),PSPD(MAXORB) 3 /VSIPS / VS(107),VP(107),VD(107) 4 /ONELEC/ USS(107),UPP(107),UDD(107) COMMON /ATHEAT/ ATHEAT 1 /POLVOL/ POLVOL(107) 2 /MULTIP/ DD(107),QQ(107),AM(107),AD(107),AQ(107) 3 /TWOELE/ GSS(107),GSP(107),GPP(107),GP2(107),HSP(107) 4 ,GSD(107),GPD(107),GDD(107) 5 /IDEAA / GUESA1(107,10),GUESA2(107,10),GUESA3(107,10) 6 /IDEAS / GUESS1(107,10),GUESS2(107,10),GUESS3(107,10) 7 /IDEAP / GUESP1(107,10),GUESP2(107,10),GUESP3(107,10) COMMON /ALPHA / ALP(107) 1 /REFS/ ALLREF(107,4) 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), 3ADM(107), AQM(107), GSSM(107), GSPM(107), GPPM(107), 4GP2M(107), HSPM(107), POLVOM(107) 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 /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) COMMON /GEOM / GEO(3,NUMATM) PARAMETER (MDUMY=MAXPAR**2-MPACK) COMMON /SCRACH/ RXYZ(MPACK), XDUMY(MDUMY) * * COMMON BLOCKS FOR MINDO/3 * COMMON /ONELE3 / USS3(18),UPP3(18) 1 /ATOMI3 / EISOL3(18),EHEAT3(18) 2 /EXPON3 / ZS3(18),ZP3(18) * * END OF MINDO/3 COMMON BLOCKS * COMMON /EXPONT/ ZS(107),ZP(107),ZD(107) COMMON /ATOMIC/ EISOL(107),EHEAT(107) DIMENSION COORD(3,NUMATM), ISWAP(2,20), ESTORE(107) CHARACTER*241 KEYWRD, OLDE(20)*6, ALLREF*80 LOGICAL DEBUG, UHF,EXCI, TRIP, MINDO3, BIRAD, AM1, LPM3, 1LMNDO, HALFE, SLOW DATA ESTORE(1)/0.D0/ IF(ESTORE(1).EQ.0.D0)THEN DO 9 I=1,107 9 ESTORE(I)=EHEAT(I) ENDIF DO 8 I=1,107 8 EHEAT(I)=ESTORE(I) DEBUG = (INDEX(KEYWRD,'MOLDAT').NE.0) LPM3 = (INDEX(KEYWRD,'PM3').NE.0) MINDO3= (INDEX(KEYWRD,'MINDO').NE.0) UHF=(INDEX(KEYWRD,'UHF') .NE. 0) AM1= (INDEX(KEYWRD,'AM1').NE.0) LMNDO=(.NOT.AM1.AND..NOT.LPM3) KHARGE=0 I=INDEX(KEYWRD,'CHARGE') IF(I.NE.0) KHARGE=READA(KEYWRD,I) ELECS=-KHARGE NDORBS=0 ATHEAT=0.D0 EAT=0.D0 NUMAT=0 IF(MODE.EQ.1) GOTO 80 IF ( LMNDO ) THEN * * SWITCH IN MNDO PARAMETERS * C C ZERO OUT GAUSSIAN 1 FOR CARBON. THIS WILL BE USED IN C ROTATE TO DECIDE WHETHER OR NOT TO USE AM1-TYPE GAUSSIANS C GUESS1(6,1)=0.D0 DO 10 I=1,107 IF(.NOT.MINDO3) POLVOL(I)=POLVOM(I) ZS(I)=ZSM(I) ZP(I)=ZPM(I) ZD(I)=ZDM(I) USS(I)=USSM(I) UPP(I)=UPPM(I) UDD(I)=UDDM(I) BETAS(I)=BETASM(I) BETAP(I)=BETAPM(I) BETAD(I)=BETADM(I) ALP(I)=ALPM(I) EISOL(I)=EISOLM(I) DD(I)=DDM(I) QQ(I)=QQM(I) AM(I)=AMM(I) AD(I)=ADM(I) AQ(I)=AQM(I) GSS(I)=GSSM(I) GPP(I)=GPPM(I) GSP(I)=GSPM(I) GP2(I)=GP2M(I) HSP(I)=HSPM(I) 10 CONTINUE ELSEIF( LPM3 ) THEN * * SWITCH IN MNDO-PM3 PARAMETERS * DO 30 I=1,107 DO 20 J=1,10 GUESS1(I,J)=GUESP1(I,J) GUESS2(I,J)=GUESP2(I,J) 20 GUESS3(I,J)=GUESP3(I,J) POLVOL(I)=POLVOP(I) ZS(I)=ZSPM3(I) ZP(I)=ZPPM3(I) ZD(I)=ZDPM3(I) USS(I)=USSPM3(I) UPP(I)=UPPPM3(I) UDD(I)=UDDPM3(I) BETAS(I)=BETASP(I) BETAP(I)=BETAPP(I) BETAD(I)=BETADP(I) ALP(I)=ALPPM3(I) EISOL(I)=EISOLP(I) DD(I)=DDPM3(I) QQ(I)=QQPM3(I) AM(I)=AMPM3(I) AD(I)=ADPM3(I) AQ(I)=AQPM3(I) GSS(I)=GSSPM3(I) GPP(I)=GPPPM3(I) GSP(I)=GSPPM3(I) GP2(I)=GP2PM3(I) HSP(I)=HSPPM3(I) 30 CONTINUE ELSE * * SWITCH IN AM1 PARAMETERS * DO 50 I=1,107 DO 40 J=1,10 GUESS1(I,J)=GUESA1(I,J) GUESS2(I,J)=GUESA2(I,J) 40 GUESS3(I,J)=GUESA3(I,J) POLVOL(I)=POLVOA(I) ZS(I)=ZSAM1(I) ZP(I)=ZPAM1(I) ZD(I)=ZDAM1(I) USS(I)=USSAM1(I) UPP(I)=UPPAM1(I) UDD(I)=UDDAM1(I) BETAS(I)=BETASA(I) BETAP(I)=BETAPA(I) BETAD(I)=BETADA(I) ALP(I)=ALPAM1(I) EISOL(I)=EISOLA(I) DD(I)=DDAM1(I) QQ(I)=QQAM1(I) AM(I)=AMAM1(I) AD(I)=ADAM1(I) AQ(I)=AQAM1(I) GSS(I)=GSSAM1(I) GPP(I)=GPPAM1(I) GSP(I)=GSPAM1(I) GP2(I)=GP2AM1(I) HSP(I)=HSPAM1(I) 50 CONTINUE ENDIF C C SWAP IN OLD PARAMETERS FOR ELEMENTS. OLDE CONTAINS THE C CHARACTER NAME OF THE ELEMENT, AND ISWAP(1,1:NEWELE) CONTAINS C THE ATOMIC NUMBER OF THE ELEMENT. ISWAP(2,1:NEWELE) CONTAINS C THE STORAGE ADDRESS OF THE OLD SET OF PARAMETERS. C NEWELE=2 OLDE(1)=' S1978' ISWAP(1,1)=16 ISWAP(2,1)=91 OLDE(2)='SI1978' ISWAP(1,2)=14 ISWAP(2,2)=90 C$DOIT ASIS DO 60 K=1,NEWELE IF(INDEX(KEYWRD,OLDE(K)).NE.0)THEN I=ISWAP(1,K) J=ISWAP(2,K) ALLREF(I,3)=ALLREF(J,1) ALLREF(I,1)=ALLREF(J,1) ZS(I)=ZS(J) ZP(I)=ZP(J) ZD(I)=ZD(J) USS(I)=USS(J) UPP(I)=UPP(J) UDD(I)=UDD(J) BETAS(I)=BETAS(J) BETAP(I)=BETAP(J) BETAD(I)=BETAD(J) ALP(I)=ALP(J) EISOL(I)=EISOL(J) DD(I)=DD(J) QQ(I)=QQ(J) AM(I)=AM(J) AD(I)=AD(J) AQ(I)=AQ(J) IF(GSS(J).NE.0)GSS(I)=GSS(J) IF(GPP(J).NE.0)GPP(I)=GPP(J) IF(GSP(J).NE.0)GSP(I)=GSP(J) IF(GP2(J).NE.0)GP2(I)=GP2(J) IF(HSP(J).NE.0)HSP(I)=HSP(J) ENDIF 60 CONTINUE IF( MINDO3 ) THEN DO 70 I=1,17 IF(I.NE.2.AND.I.NE.10)THEN USS(I)=USS3(I) UPP(I)=UPP3(I) EISOL(I)=EISOL3(I) EHEAT(I)=EHEAT3(I) ZS(I)=ZS3(I) ZP(I)=ZP3(I) GSS(I)=GSSM(I) GPP(I)=GPPM(I) GSP(I)=GSPM(I) GP2(I)=GP2M(I) HSP(I)=HSPM(I) ENDIF 70 CONTINUE ENDIF 80 CONTINUE IF(USS(1) .GT. -1.D0) THEN WRITE(6,'('' THE HAMILTONIAN REQUESTED IS NOT AVAILABLE IN'' 1,'' THIS PROGRAM'')') STOP ENDIF IA=1 IB=0 NHEAVY=0 DO 130 II=1,NATOMS IF(LABELS(II).EQ.99.OR.LABELS(II).EQ.107) GOTO 130 NUMAT=NUMAT+1 NAT(NUMAT)=LABELS(II) NFIRST(NUMAT)=IA NI=NAT(NUMAT) c WRITE(6,*)"NI = ",NI ATHEAT=ATHEAT+EHEAT(NI) EAT =EAT +EISOL(NI) ELECS=ELECS+CORE(NI) IB=IA+NATORB(NI)-1 NMIDLE(NUMAT)=IB IF(NATORB(NI).EQ.9)NDORBS=NDORBS+5 IF(NATORB(NI).EQ.9)NMIDLE(NUMAT)=IA+3 NLAST(NUMAT)=IB IF(IA.GT.MAXORB) GOTO 270 USPD(IA)=USS(NI) IF(IA.EQ.IB) GOTO 120 K=IA+1 K1=IA+3 C$DOIT ASIS DO 90 J=K,K1 IF(J.GT.MAXORB) GOTO 270 USPD(J)=UPP(NI) 90 CONTINUE NHEAVY=NHEAVY+1 100 IF(K1.EQ.IB)GOTO 120 K=K1+1 C$DOIT ASIS DO 110 J=K,IB 110 USPD(J)=UDD(NI) 120 CONTINUE 130 IA=IB+1 IF(NUMAT.EQ.1)THEN IF(INDEX(KEYWRD,'FORCE').NE.0)THEN WRITE(6,'(///,A)')' A SINGLE ATOM HAS NO VIBRATIONAL MO 1DES' STOP ENDIF ENDIF C IF(MODE.NE.1)CALL REFER ATHEAT=ATHEAT-EAT*23.061D0 NORBS=NLAST(NUMAT) IF(NORBS.GT.MAXORB)THEN WRITE(6,'(//10X,''**** MAX. NUMBER OF ORBITALS:'',I4,/ 1 10X,''NUMBER OF ORBITALS IN SYSTEM:'',I4)') 2MAXORB,NORBS STOP ENDIF NLIGHT=NUMAT-NHEAVY N2EL=50*NHEAVY*(NHEAVY-1)+10*NHEAVY*NLIGHT+(NLIGHT*(NLIGHT-1))/2 IF(N2EL.GT.N2ELEC)THEN WRITE(6,'(//10X,''**** MAX. NUMBER OF TWO-ELECTRON INTEGRALS:'' 1,I8,/ 2 10X,''NUMBER OF TWO ELECTRON INTEGRALS IN SYSTEM:'', 3I8)') 4N2ELEC,N2EL STOP ENDIF C C NOW TO CALCULATE THE NUMBER OF LEVELS OCCUPIED TRIP=(INDEX(KEYWRD,'TRIP').NE.0) EXCI=(INDEX(KEYWRD,'EXCI').NE.0) BIRAD=(EXCI.OR.INDEX(KEYWRD,'BIRAD').NE.0) IF(INDEX(KEYWRD,'C.I.') .NE. 0 .AND. UHF ) THEN WRITE(6,'(//10X,''C.I. NOT ALLOWED WITH UHF '')') STOP ENDIF C C NOW TO WORK OUT HOW MANY ELECTRONS ARE IN EACH TYPE OF SHELL C NALPHA=0 NBETA=0 C C PROTECT DUMB USERS FROM DUMB ERRORS! C NELECS=MAX(ELECS+0.5D0,0.D0) NELECS=MIN(2*NORBS,NELECS) NCLOSE=0 NOPEN=0 IF( UHF ) THEN FRACT=1.D0 NBETA=NELECS/2 IF( TRIP ) THEN IF(NBETA*2 .NE. NELECS) THEN WRITE(6,'(//10X,''TRIPLET SPECIFIED WITH ODD NUMBER'', 1 '' OF ELECTRONS, CORRECT FAULT '')') STOP ELSE IF(MODE.NE.1) 1WRITE(6,'(//'' TRIPLET STATE CALCULATION'')') NBETA=NBETA-1 ENDIF ENDIF IF(INDEX(KEYWRD,'QUAR').NE.0) THEN IF(NBETA*2 .EQ. NELECS) THEN WRITE(6,'(//10X,''QUARTET SPECIFIED WITH EVEN NUMBER'', 1 '' OF ELECTRONS, CORRECT FAULT '')') STOP ELSE IF(MODE.NE.1) 1WRITE(6,'(//'' QUARTET STATE CALCULATION'')') NBETA=NBETA-1 ENDIF ENDIF IF(INDEX(KEYWRD,'QUIN').NE.0) THEN IF(NBETA*2 .NE. NELECS) THEN WRITE(6,'(//10X,''QUINTET SPECIFIED WITH ODD NUMBER'', 1 '' OF ELECTRONS, CORRECT FAULT '')') STOP ELSE IF(MODE.NE.1) 1WRITE(6,'(//'' QUINTET STATE CALCULATION'')') NBETA=NBETA-2 ENDIF ENDIF IF(INDEX(KEYWRD,'SEXT').NE.0) THEN IF(NBETA*2 .EQ. NELECS) THEN WRITE(6,'(//10X,''SEXTET SPECIFIED WITH EVEN NUMBER'', 1 '' OF ELECTRONS, CORRECT FAULT '')') STOP ELSE IF(MODE.NE.1)WRITE(6,'(//'' SEXTET STATE CALCULATION'')') NBETA=NBETA-2 ENDIF ENDIF NALPHA=NELECS-NBETA IF(MODE.NE.1) 1WRITE(6,'(//10X,''UHF CALCULATION, NO. OF ALPHA ELECTRONS ='',I 23,/27X,''NO. OF BETA ELECTRONS ='',I3)')NALPHA,NBETA ELSE C C NOW TO DETERMINE OPEN AND CLOSED SHELLS C IELEC=0 ILEVEL=0 IF( TRIP .OR. EXCI .OR. BIRAD ) THEN IF( (NELECS/2)*2 .NE. NELECS) THEN WRITE(6,'(//10X,''SYSTEM SPECIFIED WITH ODD NUMBER'', 1 '' OF ELECTRONS, CORRECT FAULT '')') STOP ENDIF IF(MODE.NE.1) THEN IF(BIRAD)WRITE(6,'(//'' SYSTEM IS A BIRADICAL'')') IF(TRIP )WRITE(6,'(//'' TRIPLET STATE CALCULATION'')') IF(EXCI )WRITE(6,'(//'' EXCITED STATE CALCULATION'')') ENDIF IELEC=2 ILEVEL=2 ELSEIF((NELECS/2)*2.NE.NELECS) THEN IELEC=1 ILEVEL=1 ENDIF IF(INDEX(KEYWRD,'QUAR').NE.0) THEN IF(MODE.NE.1)WRITE(6,'(//'' QUARTET STATE CALCULATION'')') IELEC=3 ILEVEL=3 ENDIF IF(INDEX(KEYWRD,'QUIN').NE.0) THEN IF(MODE.NE.1)WRITE(6,'(//'' QUINTET STATE CALCULATION'')') IELEC=4 ILEVEL=4 ENDIF IF(INDEX(KEYWRD,'SEXT').NE.0) THEN IF(MODE.NE.1)WRITE(6,'(//'' SEXTET STATE CALCULATION'')') IELEC=5 ILEVEL=5 ENDIF I=INDEX(KEYWRD,'OPEN(') IF(I.NE.0)THEN IELEC=READA(KEYWRD,I) ILEVEL=READA(KEYWRD,I+7) ENDIF NCLOSE=NELECS/2 NOPEN = NELECS-NCLOSE*2 IF( IELEC.NE.0 )THEN IF((NELECS/2)*2.EQ.NELECS .NEQV. 1 (IELEC/2)*2.EQ.IELEC) THEN WRITE(6,'('' IMPOSSIBLE NUMBER OF OPEN SHELL ELECTR 1ONS'')') STOP ENDIF NCLOSE=NCLOSE-IELEC/2 NOPEN=ILEVEL IF(NCLOSE+NOPEN.GT.NORBS)THEN WRITE(6,'(A)')' NUMBER OF DOUBLY FILLED PLUS PARTLY FILLE 1D LEVELS' WRITE(6,'(A)')' GREATER THAN TOTAL NUMBER OF ORBITALS.' STOP ENDIF FRACT=IELEC*1.D0/ILEVEL IF(MODE.NE.1) 1WRITE(6,'('' THERE ARE'',I3,'' DOUBLY FILLED LEVELS'')')NCLOSE ENDIF IF(MODE.NE.1)WRITE(6,'(//10X,''RHF CALCULATION, NO. OF '', 1''DOUBLY OCCUPIED LEVELS ='',I3)')NCLOSE IF(MODE.NE.1 .AND. NOPEN.NE.0.AND.ABS(FRACT-1.D0).LT.1.D-4) 1WRITE(6,'(/27X,''NO. OF SINGLY OCCUPIED LEVELS ='',I3)')NOPEN IF(MODE.NE.1 .AND. NOPEN.NE.0.AND.ABS(FRACT-1.D0).GT.1.D-4) 1WRITE(6,'(/27X,''NO. OF LEVELS WITH OCCUPANCY'',F6.3,'' ='',I3)') 2FRACT,NOPEN IF(INDEX(KEYWRD,'C.I.=(').NE.0) THEN I=READA(KEYWRD,INDEX(KEYWRD,'C.I.=(')+5)- 1 READA(KEYWRD,INDEX(KEYWRD,'C.I.=(')+7) IF(NOPEN.GT.I)THEN WRITE(6,'(//,'' NUMBER OF OPEN-SHELLS ALLOWED IN C.I. IS 1LESS '' /'' THAN THAT SPECIFIED BY OTHER KEYWORDS'') 2') STOP ENDIF ENDIF IF(INDEX(KEYWRD,'C.I.').NE.0.AND.NOPEN.EQ.0)THEN NOPEN=1 NCLOSE=NCLOSE-1 FRACT=2.D0 ENDIF NOPEN=NOPEN+NCLOSE ENDIF C C WORK OUT IF DEFINED SPIN-STATE ALLOWED C MSDEL=INDEX(KEYWRD,' MS') IF(MSDEL.NE.0)THEN MSDEL=1.0001D0*READA(KEYWRD,INDEX(KEYWRD,' MS')) ELSE IF(INDEX(KEYWRD,'TRIP')+INDEX(KEYWRD,'QUAR').GT.0)MSDEL=1 IF(INDEX(KEYWRD,'QUIN')+INDEX(KEYWRD,'SEXT').GT.0)MSDEL=2 ENDIF IF(MSDEL.NE.0.AND..NOT.UHF)THEN C C MSDEL = NUMBER OF ALPHA ELECTRONS - NUMBER OF BETA ELECTRONS C NDOUBL=99 IF(INDEX(KEYWRD,'C.I.=(').NE.0)THEN NDOUBL=READA(KEYWRD,INDEX(KEYWRD,'C.I.=(')+7) NMOS=READA(KEYWRD,INDEX(KEYWRD,'C.I.=(')+5) ELSEIF (INDEX(KEYWRD,'C.I.=').NE.0)THEN NMOS=READA(KEYWRD,INDEX(KEYWRD,'C.I.=')+5) ELSE NMOS=NOPEN-NCLOSE ENDIF IF(NDOUBL.EQ.99)THEN J=MAX(MIN((NCLOSE+NOPEN+1)/2-(NMOS-1)/2,NORBS-NMOS+1),1) ELSE J=NCLOSE-NDOUBL+1 ENDIF NE=MAX(0.D0,(NCLOSE-J+1.D0))*2.D0+ 1 MAX(0.D0,(NOPEN-NCLOSE)*FRACT) + 0.5D0 NUPP=(NE+1)/2+MSDEL NDOWN=NE-NUPP C C NUPP = NUMBER OF ALPHA ELECTRONS IN ACTIVE SPACE C NDOWN = NUMBER OF BETA ELECTRONS IN ACTIVE SPACE C IF(NUPP*NDOWN.LT.0.OR.NUPP.GT.NMOS.OR.NDOWN.GT.NMOS)THEN WRITE(6,'(A)') 1' SPECIFIED SPIN COMPONENT NOT SPANNED BY ACTIVE SPACE' STOP ENDIF ENDIF C# WRITE(6,'('' NOPEN,NCLOSE,NALPHA,NBETA,FRACT'',4I4,F12.5)') C# 1 NOPEN, NCLOSE, NLAPHA, NBETA, FRACT C C MAKE SURE ANALYT IS NOT USED WITH ANALYTICAL C.I. DERIVATIVES C HALFE = (NOPEN.GT.NCLOSE.AND.FRACT.NE.2.D0.AND.FRACT.NE.0.D0 1 .OR. INDEX(KEYWRD,'C.I.').NE.0) SLOW=(INDEX(KEYWRD,'EXCI').NE.0.OR. 1INDEX(KEYWRD,'ROOT').NE.0.AND.INDEX(KEYWRD,'ROOT=1').EQ.0) IF(HALFE)HALFE=(.NOT.SLOW) IF(INDEX(KEYWRD,'NOANCI').EQ.0.AND. 1INDEX(KEYWRD,'ANALYT').NE.0.AND.HALFE)THEN WRITE(6,*) WRITE(6,'(A)')' KEYWORD ''ANALYT'' CANNOT BE USED HERE: ', 1' ANALYICAL C.I. DERIVATIVES MUST USE FINITE DIFFERENCES', 2' TO CORRECT, REMOVE KEYWORD ''ANALYT'' OR ADD ''NOANCI''' STOP ENDIF YY=FLOAT(KHARGE)/(NORBS+1.D-10) L=0 DO 160 I=1,NUMAT NI=NAT(I) XX=1.D0/(NLAST(I)-NFIRST(I)+1+1.D-10) W=CORE(NI)*XX-YY IA=NFIRST(I) IC=NMIDLE(I) IB=NLAST(I) C$DOIT ASIS DO 140 J=IA,IC L=L+1 140 PSPD(L)=W C$DOIT ASIS DO 150 J=IC+1,IB L=L+1 150 PSPD(L)=0.D0 160 CONTINUE NNHCO=0 ITYPE=1 IF(INDEX(KEYWRD,'AM1').NE.0)ITYPE=2 IF(INDEX(KEYWRD,'PM3').NE.0)ITYPE=3 IF(INDEX(KEYWRD,'MINDO').NE.0)ITYPE=4 RETURN 270 WRITE(6,'(//10X,'' MAXIMUM NUMBER OF ATOMIC ORBITALS EXCEEDED'')') WRITE(6,'( 10X,'' MAXIMUM ALLOWED ='',I4)')MAXORB C STOP END SUBROUTINE domldt(nrqmat,nucnum,STRING) IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' COMMON /SCFTYP/ EMIN, LIMSCF COMMON /KEYWRD/ KEYWRD COMMON /OKMANY/ ISOK COMMON /GEOVAR/ NVAR,LOC(2,MAXPAR), IDUMY, XPARAM(MAXPAR) C COMMON /MESAGE/ IFLEPO,ISCF COMMON /GEOSYM/ NDEP,LOCPAR(MAXPAR),IDEPFN(MAXPAR),LOCDEP(MAXPAR) COMMON /GEOKST/ NATOMS,LABELS(NUMATM), 1NA(NUMATM),NB(NUMATM),NC(NUMATM) COMMON /GEOM / GEO(3,NUMATM) COMMON /GRADNT/ GRAD(MAXPAR),GNORM COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, 2 NCLOSE,NOPEN,NDUMY,FRACT 3 /NATORB/ NATORB(107) C COMMON /ATHEAT/ ATHEAT COMMON /LAST / LAST COMMON /ATOMIC/ EISOL(107),EHEAT(107) COMMON /NUMCAL/ NUMCAL C ***** COMMON /CORE / CORE(107) 1 /BETAS / BETAS(107),BETAP(107),BETAD(107) 2 /MOLORB/ USPD(MAXORB),PSPD(MAXORB) 3 /VSIPS / VS(107),VP(107),VD(107) 4 /ONELEC/ USS(107),UPP(107),UDD(107) COMMON /ATHEAT/ ATHEAT 1 /POLVOL/ POLVOL(107) 2 /MULTIP/ DD(107),QQ(107),AM(107),AD(107),AQ(107) 3 /TWOELE/ GSS(107),GSP(107),GPP(107),GP2(107),HSP(107) 4 ,GSD(107),GPD(107),GDD(107) 5 /IDEAA / GUESA1(107,10),GUESA2(107,10),GUESA3(107,10) 6 /IDEAS / GUESS1(107,10),GUESS2(107,10),GUESS3(107,10) 7 /IDEAP / GUESP1(107,10),GUESP2(107,10),GUESP3(107,10) COMMON /ALPHA / ALP(107) 1 /REFS/ ALLREF(107,4) 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), 3ADM(107), AQM(107), GSSM(107), GSPM(107), GPPM(107), 4GP2M(107), HSPM(107), POLVOM(107) 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 /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) C COMMON /GEOM / GEO(3,NUMATM) PARAMETER (MDUMY=MAXPAR**2-MPACK) COMMON /SCRACH/ RXYZ(MPACK), XDUMY(MDUMY) * * COMMON BLOCKS FOR MINDO/3 * COMMON /ONELE3 / USS3(18),UPP3(18) 1 /ATOMI3 / EISOL3(18),EHEAT3(18) 2 /EXPON3 / ZS3(18),ZP3(18) * * END OF MINDO/3 COMMON BLOCKS * COMMON /EXPONT/ ZS(107),ZP(107),ZD(107) C COMMON /ATOMIC/ EISOL(107),EHEAT(107) C ***** C ***** Modified by Jiro Toyoda at 1994-05-25 ***** C COMMON /TIME / TIME0 COMMON /TIMEC / TIME0 C ***************************** at 1994-05-25 ***** COMMON /PATH / LATOM,LPARAM,REACT(200) C COSMO change LOGICAL ISEPS, USEPS , UPDA COMMON /ISEPS/ ISEPS, USEPS, UPDA C end of COSMO change CHARACTER*241 KEYWRD, GETNAM*80 CHARACTER*241 STRING LOGICAL ISOK, LIMSCF DIMENSION nucnum(NUMATM) C NUMCAL=0 ISOK=.TRUE. 10 NUMCAL=NUMCAL+1 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC C C INITIALIZATION FOR THE COMPFG C CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC do i=1,nrqmat labels(i) = nucnum(i) enddo NATOMS=nrqmat KEYWRD=STRING C WRITE(6,*) STRING C KEYWRD='GEO-OK PM3 GRAD ANALYT' NVAR = 3*NATOMS CALL MOLDAT(0) RETURN END SUBROUTINE domop(nrqmat,qmcrd,nrmmat,mmchrg,mmcrd,qmgrad,mmgrad, $ energy,QMCHRG) C C Gromacs - mopac interface routine C C Notice of Public Domain nature of MOPAC C C 'This computer program is a work of the United States C Government and as such is not subject to protection by C copyright (17 U.S.C. # 105.) Any person who fraudulently C places a copyright notice or does any other act contrary C to the provisions of 17 U.S. Code 506(c) shall be subject C to the penalties provided therein. This notice shall not C be altered or removed from this software and is to be on C all reproductions.' C C IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' COMMON /SCFTYP/ EMIN, LIMSCF COMMON /KEYWRD/ KEYWRD COMMON /OKMANY/ ISOK COMMON /GEOVAR/ NVAR,LOC(2,MAXPAR), IDUMY, XPARAM(MAXPAR) C COMMON /MESAGE/ IFLEPO,ISCF COMMON /GEOSYM/ NDEP,LOCPAR(MAXPAR),IDEPFN(MAXPAR),LOCDEP(MAXPAR) COMMON /GEOKST/ NATOMS,LABELS(NUMATM), 1NA(NUMATM),NB(NUMATM),NC(NUMATM) COMMON /GEOM / GEO(3,NUMATM) COMMON /GRADNT/ GRAD(MAXPAR),GNORM COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, 2 NCLOSE,NOPEN,NDUMY,FRACT COMMON /ATHEAT/ ATHEAT COMMON /LAST / LAST COMMON /ATOMIC/ EISOL(107),EHEAT(107) COMMON /NUMCAL/ NUMCAL C ***** Modified by Jiro Toyoda at 1994-05-25 ***** C COMMON /TIME / TIME0 COMMON /TIMEC / TIME0 C ***************************** at 1994-05-25 ***** COMMON /PATH / LATOM,LPARAM,REACT(200) COMMON /DENSTY/ P(MPACK),PA(MPACK),PB(MPACK) COMMON /CORE / CORE(107) C COSMO change LOGICAL ISEPS, USEPS , UPDA COMMON /ISEPS/ ISEPS, USEPS, UPDA C end of COSMO change CHARACTER*241 KEYWRD, GETNAM*80 LOGICAL ISOK, LIMSCF integer nrqmat,nrmmat DOUBLE PRECISION qmcrd,mmcrd,mmchrg,mmgrad,qmgrad,energy DIMENSION qmcrd(3,numatm),mmcrd(3,NUMATM),mmchrg(NUMATM), $ qmgrad(3,NUMATM),mmgrad(3,NUMATM) DIMENSION Q(MAXORB), QMCHRG(MAXORB) CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC C C CACULATING THE ENERGY AND GRADIENTS C CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC NVAR = 3*NATOMS C write(6,*)"NATOMS = ",NATOMS C WRITE(6,*)"NRQMAT = ",NRQMAT DO I=1,NATOMS C WRITE(6,*)(QMCRD(J,I),J=1,3) DO J=1,3 XPARAM(J+3*(I-1)) = QMCRD(J,I) ENDDO C WRITE(6,*)(XPARAM(J+3*(I-1)),J=1,3) ENDDO EMIN=0.D0 I=INDEX(KEYWRD,'GRAD') DO 39 J=1,NVAR 39 GRAD(J)=0.D0 CALL COMPFG(XPARAM,.TRUE.,ESCF,.TRUE.,GRAD,I.NE.0) C WRITE (6,*)'Energy = ',ESCF C WRITE(6,*)'GRADIENTS in domop(',LGRAD,'):' C DO I=1,NATOMS C WRITE(6,*)'X= ',GRAD(3*(I-1)+1),' Y= ',GRAD(3*(I-1)+2),' Z= ', C $ GRAD(3*(I-1)+3) C ENDDO energy = ESCF c do i=1,NATOMS c WRITE(6,*)(GRAD(J+3*(I-1)),J=1,3) c enddo do i=1,NATOMS do j=1,3 qmgrad(j,i) = GRAD(j+3*(i-1)) enddo enddo CALL CHRGE(P,Q) DO I=1,NUMAT L=NAT(I) QMCHRG(I)=CORE(L) - Q(I) ENDDO RETURN END C PROGRAM MAIN C IMPLICIT NONE C DOUBLE PRECISION COORD,MMCRD,MMGRAD,QMGRAD,MMCHRG C DIMENSION COORD(3,10),MMCRD(3,10),MMGRAD(3,10),QMGRAD(3,10), C $ MMCHRG(10) C INTEGER LABELS,NRQMAT,NRMMAT C DIMENSION LABELS(10) C NRQMAT = 5 C NRMMAT = 0 CCCCCCCCCCCCCCCCCCCCCCCCCCCCC CC HYDROGEN 1 C LABELS(1)= 1 C COORD(1,1)= 0.000000 C COORD(2,1)= 0.000000 C COORD(3,1)= 0.000000 CC CARBON C LABELS(2)= 6 C COORD(1,2)= 1.100000 C COORD(2,2)= 0.000000 C COORD(3,2)= 0.000000 CC FLUOR C LABELS(3)= 9 C COORD(1,3)= 1.600000 C COORD(2,3)= 1.200000 C COORD(3,3)= 0.000000 CC CHLOOR C LABELS(4)= 17 C COORD(1,4)= 1.600000 C COORD(2,4)= -0.800000 C COORD(3,4)= -1.400000 CC BROOM C LABELS(5)= 35 C COORD(1,5)= 1.600000 C COORD(2,5)= -1.000000 C COORD(3,5)= 1.500000 C C CALL DOMLDT(5,LABELS) C CALL DOMOP(5,COORD,0,MMCHRG,MMCRD,QMGRAD,MMGRAD) C RETURN C END