C
C $Id: block.F,v 1.18 1999/03/02 20:01:04 arjan Exp arjan $
C
C------------------------------------------------------------------------
      BLOCK DATA
      IMPLICIT DOUBLE PRECISION (A-H,O-Z)
#include "divcon.dim"
#include "divcon.h"
C
C******************************************************************************
C
C     MNDO SEMIEMPIRICAL PARAMETERS:
C     -----------------------------
C
C
C     DATA FOR HYDROGEN:
C
      DATA UCORE1(0,1)    /  -11.9062760D0/
      DATA EXPNT1(0,1)    /    1.3319670D0/
      DATA AL1(0,1)       /    0.4721793D0/
      DATA BETA1(0,1)     /   -6.9890640D0/
      DATA GSS1(1)        /   12.8480000D0/
      DATA ACORE1(1)      /    2.5441341D0/
      DATA EEATM1(1)      /  -11.9062760D0/
      DATA HFATM1(1)      /   52.1020000D0/
C
C     DATA FOR LITHIUM:
C
      DATA UCORE1(0,3)    /   -5.1280000D0/
      DATA UCORE1(1,3)    /   -2.7212000D0/
      DATA EXPNT1(0,3)    /    0.7023800D0/
      DATA EXPNT1(1,3)    /    0.7023800D0/
      DATA AL1(0,3)       /    0.2682837D0/
      DATA AL1(1,3)       /    0.2269793D0/
      DATA AL1(2,3)       /    0.2614581D0/
      DATA DL1(1,3)       /    2.0549783D0/
      DATA DL1(2,3)       /    1.7437069D0/
      DATA BETA1(0,3)     /   -1.3500400D0/
      DATA BETA1(1,3)     /   -1.3500400D0/
      DATA ACORE1(3)      /    1.2501400D0/
      DATA EEATM1(3)      /   -5.1280000D0/
      DATA HFATM1(3)      /   38.4100000D0/
C
C     DATA FOR BERYLLIUM:
C
      DATA UCORE1(0,4)    /  -16.6023780D0/
      DATA UCORE1(1,4)    /  -10.7037710D0/
      DATA EXPNT1(0,4)    /    1.0042100D0/
      DATA EXPNT1(1,4)    /    1.0042100D0/
      DATA AL1(0,4)       /    0.3307607D0/
      DATA AL1(1,4)       /    0.3356142D0/
      DATA AL1(2,4)       /    0.3846373D0/
      DATA DL1(1,4)       /    1.4373245D0/
      DATA DL1(2,4)       /    1.2196103D0/
      DATA BETA1(0,4)     /   -4.0170960D0/
      DATA BETA1(1,4)     /   -4.0170960D0/
      DATA GSS1(4)        /    9.0000000D0/
      DATA GPP1(4)        /    6.9700000D0/
      DATA GSP1(4)        /    7.4300000D0/
      DATA GP21(4)        /    6.2200000D0/
      DATA HSP1(4)        /    1.2800000D0/
      DATA ACORE1(4)      /    1.6694340D0/
      DATA EEATM1(4)      /  -24.2047560D0/
      DATA HFATM1(4)      /   76.9600000D0/
C
C     DATA FOR BORON:
C
      DATA UCORE1(0,5)    /  -34.5471300D0/
      DATA UCORE1(1,5)    /  -23.1216900D0/
      DATA EXPNT1(0,5)    /    1.5068010D0/
      DATA EXPNT1(1,5)    /    1.5068010D0/
      DATA AL1(0,5)       /    0.3891951D0/
      DATA AL1(1,5)       /    0.4904730D0/
      DATA AL1(2,5)       /    0.5556979D0/
      DATA DL1(1,5)       /    0.9579073D0/
      DATA DL1(2,5)       /    0.8128113D0/
      DATA BETA1(0,5)     /   -8.2520540D0/
      DATA BETA1(1,5)     /   -8.2520540D0/
      DATA GSS1(5)        /   10.5900000D0/
      DATA GPP1(5)        /    8.8600000D0/
      DATA GSP1(5)        /    9.5600000D0/
      DATA GP21(5)        /    7.8600000D0/
      DATA HSP1(5)        /    1.8100000D0/
      DATA ACORE1(5)      /    2.1349930D0/
      DATA EEATM1(5)      /  -64.3159500D0/
      DATA HFATM1(5)      /  135.7000000D0/
C
C     DATA FOR CARBON:
C
      DATA UCORE1(0,6)    /  -52.2797450D0/
      DATA UCORE1(1,6)    /  -39.2055580D0/
      DATA EXPNT1(0,6)    /    1.7875370D0/
      DATA EXPNT1(1,6)    /    1.7875370D0/
      DATA AL1(0,6)       /    0.4494671D0/
      DATA AL1(1,6)       /    0.6149474D0/
      DATA AL1(2,6)       /    0.6685897D0/
      DATA DL1(1,6)       /    0.8074662D0/
      DATA DL1(2,6)       /    0.6851578D0/
      DATA BETA1(0,6)     /  -18.9850440D0/
      DATA BETA1(1,6)     /   -7.9341220D0/
      DATA GSS1(6)        /   12.2300000D0/
      DATA GPP1(6)        /   11.0800000D0/
      DATA GSP1(6)        /   11.4700000D0/
      DATA GP21(6)        /    9.8400000D0/
      DATA HSP1(6)        /    2.4300000D0/
      DATA ACORE1(6)      /    2.5463800D0/
      DATA EEATM1(6)      / -120.5006060D0/
      DATA HFATM1(6)      /  170.8900000D0/
C
C     DATA FOR NITROGEN:
C
      DATA UCORE1(0,7)    /  -71.9321220D0/
      DATA UCORE1(1,7)    /  -57.1723190D0/
      DATA EXPNT1(0,7)    /    2.2556140D0/
      DATA EXPNT1(1,7)    /    2.2556140D0/
      DATA AL1(0,7)       /    0.4994487D0/
      DATA AL1(1,7)       /    0.7843643D0/
      DATA AL1(2,7)       /    0.8126445D0/
      DATA DL1(1,7)       /    0.6399037D0/
      DATA DL1(2,7)       /    0.5429763D0/
      DATA BETA1(0,7)     /  -20.4957580D0/
      DATA BETA1(1,7)     /  -20.4957580D0/
      DATA GSS1(7)        /   13.5900000D0/
      DATA GPP1(7)        /   12.9800000D0/
      DATA GSP1(7)        /   12.6600000D0/
      DATA GP21(7)        /   11.5900000D0/
      DATA HSP1(7)        /    3.1400000D0/
      DATA ACORE1(7)      /    2.8613420D0/
      DATA EEATM1(7)      / -202.5662010D0/
      DATA HFATM1(7)      /  113.0000000D0/
C
C     DATA FOR OXYGEN:
C
      DATA UCORE1(0,8)    /  -99.6443090D0/
      DATA UCORE1(1,8)    /  -77.7974720D0/
      DATA EXPNT1(0,8)    /    2.6999050D0/
      DATA EXPNT1(1,8)    /    2.6999050D0/
      DATA AL1(0,8)       /    0.5667034D0/
      DATA AL1(1,8)       /    0.9592562D0/
      DATA AL1(2,8)       /    0.9495934D0/
      DATA DL1(1,8)       /    0.5346024D0/
      DATA DL1(2,8)       /    0.4536252D0/
      DATA BETA1(0,8)     /  -32.6880820D0/
      DATA BETA1(1,8)     /  -32.6880820D0/
      DATA GSS1(8)        /   15.4200000D0/
      DATA GPP1(8)        /   14.5200000D0/
      DATA GSP1(8)        /   14.4800000D0/
      DATA GP21(8)        /   12.9800000D0/
      DATA HSP1(8)        /    3.9400000D0/
      DATA ACORE1(8)      /    3.1606040D0/
      DATA EEATM1(8)      / -317.8685060D0/
      DATA HFATM1(8)      /   59.5590000D0/
C
C     DATA FOR FLUORINE:
C
      DATA UCORE1(0,9)    / -131.0715480D0/
      DATA UCORE1(1,9)    / -105.7821370D0/
      DATA EXPNT1(0,9)    /    2.8484870D0/
      DATA EXPNT1(1,9)    /    2.8484870D0/
      DATA AL1(0,9)       /    0.6218302D0/
      DATA AL1(1,9)       /    1.0850301D0/
      DATA AL1(2,9)       /    1.0343643D0/
      DATA DL1(1,9)       /    0.5067166D0/
      DATA DL1(2,9)       /    0.4299633D0/
      DATA BETA1(0,9)     /  -48.2904660D0/
      DATA BETA1(1,9)     /  -36.5085400D0/
      DATA GSS1(9)        /   16.9200000D0/
      DATA GPP1(9)        /   16.7100000D0/
      DATA GSP1(9)        /   17.2500000D0/
      DATA GP21(9)        /   14.9100000D0/
      DATA HSP1(9)        /    4.8300000D0/
      DATA ACORE1(9)      /    3.4196606D0/
      DATA EEATM1(9)      / -476.6837810D0/
      DATA HFATM1(9)      /   18.8900000D0/
C
C     DATA FOR SODIUM-LIKE SPARKLE.
C
      DATA UCORE1(0,11)   /    0.0000000D0/
      DATA UCORE1(1,11)   /    0.0000000D0/
      DATA EXPNT1(0,11)   /    0.0000000D0/
      DATA EXPNT1(1,11)   /    0.0000000D0/
      DATA EXPNT1(2,11)   /    0.0000000D0/
      DATA AL1(0,11)      /    0.5000000D0/
      DATA AL1(1,11)      /    0.0000000D0/
      DATA AL1(2,11)      /    0.0000000D0/
      DATA DL1(1,11)      /    0.0000000D0/
      DATA DL1(2,11)      /    0.0000000D0/
      DATA BETA1(0,11)    /    0.0000000D0/
      DATA BETA1(1,11)    /    0.0000000D0/
      DATA GSS1(11)       /    0.0000000D0/
      DATA GPP1(11)       /    0.0000000D0/
      DATA GSP1(11)       /    0.0000000D0/
      DATA GP21(11)       /    0.0000000D0/
      DATA HSP1(11)       /    0.0000000D0/
      DATA ACORE1(11)     /    1.6600000D0/
      DATA EEATM1(11)     /    0.0000000D0/
      DATA HFATM1(11)     /   25.8500000D0/
C
C     DATA FOR ALUMINUM:
C
      DATA UCORE1(0,13)   /  -23.8070970D0/
      DATA UCORE1(1,13)   /  -17.5198780D0/
      DATA EXPNT1(0,13)   /    1.4441610D0/
      DATA EXPNT1(1,13)   /    1.4441610D0/
      DATA EXPNT1(2,13)   /    1.0000000D0/
      DATA AL1(0,13)      /    0.2973172D0/
      DATA AL1(1,13)      /    0.2635574D0/
      DATA AL1(2,13)      /    0.3673560D0/
      DATA DL1(1,13)      /    1.3992387D0/
      DATA DL1(2,13)      /    1.1586797D0/
      DATA BETA1(0,13)    /   -2.6702840D0/
      DATA BETA1(1,13)    /   -2.6702840D0/
      DATA GSS1(13)       /    8.0900000D0/
      DATA GPP1(13)       /    5.9800000D0/
      DATA GSP1(13)       /    6.6300000D0/
      DATA GP21(13)       /    5.4000000D0/
      DATA HSP1(13)       /    0.7000000D0/
      DATA ACORE1(13)     /    1.8688394D0/
      DATA EEATM1(13)     /  -44.4840720D0/
      DATA HFATM1(13)     /   79.4900000D0/
C
C     DATA FOR SILICON:
C
      DATA UCORE1(0,14)   /  -37.0375330D0/
      DATA UCORE1(1,14)   /  -27.7696780D0/
      DATA EXPNT1(0,14)   /    1.3159860D0/
      DATA EXPNT1(1,14)   /    1.7099430D0/
      DATA EXPNT1(2,14)   /    1.0000000D0/
      DATA AL1(0,14)      /    0.3608967D0/
      DATA AL1(1,14)      /    0.3664244D0/
      DATA AL1(2,14)      /    0.4506740D0/
      DATA DL1(1,14)      /    1.2580349D0/
      DATA DL1(2,14)      /    0.9785824D0/
      DATA BETA1(0,14)    /   -9.0868040D0/
      DATA BETA1(1,14)    /   -1.0758270D0/
      DATA GSS1(14)       /    9.8200000D0/
      DATA GPP1(14)       /    7.3100000D0/
      DATA GSP1(14)       /    8.3600000D0/
      DATA GP21(14)       /    6.5400000D0/
      DATA HSP1(14)       /    1.3200000D0/
      DATA ACORE1(14)     /    2.2053160D0/
      DATA EEATM1(14)     /  -82.8394220D0/
      DATA HFATM1(14)     /  108.3900000D0/
C
C     DATA FOR PHOSPHORUS:
C
      DATA UCORE1(0,15)   /  -56.1433600D0/
      DATA UCORE1(1,15)   /  -42.8510800D0/
      DATA EXPNT1(0,15)   /    2.1087200D0/
      DATA EXPNT1(1,15)   /    1.7858100D0/
      DATA EXPNT1(2,15)   /    1.0000000D0/
      DATA AL1(0,15)      /    0.4248438D0/
      DATA AL1(1,15)      /    0.4882420D0/
      DATA AL1(2,15)      /    0.4979406D0/
      DATA DL1(1,15)      /    1.0129699D0/
      DATA DL1(2,15)      /    0.9370090D0/
      DATA BETA1(0,15)    /   -6.7916000D0/
      DATA BETA1(1,15)    /   -6.7916000D0/
      DATA GSS1(15)       /   11.5600000D0/
      DATA GPP1(15)       /    8.6400000D0/
      DATA GSP1(15)       /   10.0800000D0/
      DATA GP21(15)       /    7.6800000D0/
      DATA HSP1(15)       /    1.9200000D0/
      DATA ACORE1(15)     /    2.4152800D0/
      DATA EEATM1(15)     / -152.9599600D0/
      DATA HFATM1(15)     /   75.5700000D0/
C
C     DATA FOR SULFUR:
C
      DATA UCORE1(0,16)   /  -72.2422810D0/
      DATA UCORE1(1,16)   /  -56.9732070D0/
      DATA EXPNT1(0,16)   /    2.3129620D0/
      DATA EXPNT1(1,16)   /    2.0091460D0/
      DATA EXPNT1(2,16)   /    1.0000000D0/
      DATA AL1(0,16)      /    0.4733554D0/
      DATA AL1(1,16)      /    0.5544502D0/
      DATA AL1(2,16)      /    0.5585244D0/
      DATA DL1(1,16)      /    0.9189935D0/
      DATA DL1(2,16)      /    0.8328514D0/
      DATA BETA1(0,16)    /  -10.7616700D0/
      DATA BETA1(1,16)    /  -10.1084330D0/
      DATA GSS1(16)       /   12.8800000D0/
      DATA GPP1(16)       /    9.9000000D0/
      DATA GSP1(16)       /   11.2600000D0/
      DATA GP21(16)       /    8.8300000D0/
      DATA HSP1(16)       /    2.2600000D0/
      DATA ACORE1(16)     /    2.4780260D0/
      DATA EEATM1(16)     / -226.0123900D0/
      DATA HFATM1(16)     /   66.4000000D0/
C
C     DATA FOR CHLORINE:
C
      DATA UCORE1(0,17)   / -100.2271660D0/
      DATA UCORE1(1,17)   /  -77.3786670D0/
      DATA EXPNT1(0,17)   /    3.7846450D0/
      DATA EXPNT1(1,17)   /    2.0362630D0/
      DATA EXPNT1(2,17)   /    1.0000000D0/
      DATA AL1(0,17)      /    0.5523705D0/
      DATA AL1(1,17)      /    0.8061220D0/
      DATA AL1(2,17)      /    0.6053435D0/
      DATA DL1(1,17)      /    0.4986870D0/
      DATA DL1(2,17)      /    0.8217603D0/
      DATA BETA1(0,17)    /  -14.2623200D0/
      DATA BETA1(1,17)    /  -14.2623200D0/
      DATA GSS1(17)       /   15.0300000D0/
      DATA GPP1(17)       /   11.3000000D0/
      DATA GSP1(17)       /   13.1600000D0/
      DATA GP21(17)       /    9.9700000D0/
      DATA HSP1(17)       /    2.4200000D0/
      DATA ACORE1(17)     /    2.5422010D0/
      DATA EEATM1(17)     / -353.1176670D0/
      DATA HFATM1(17)     /   28.9900000D0/
C
C     DATA FOR ZINC:
C
      DATA UCORE1(0,30)   /  -20.8397160D0/
      DATA UCORE1(1,30)   /  -19.6252240D0/
      DATA EXPNT1(0,30)   /    2.0473590D0/
      DATA EXPNT1(1,30)   /    1.4609460D0/
      DATA EXPNT1(2,30)   /    1.0000000D0/
      DATA AL1(0,30)      /    0.4336641D0/
      DATA AL1(1,30)      /    0.2375912D0/
      DATA AL1(2,30)      /    0.2738858D0/
      DATA DL1(1,30)      /    1.3037826D0/
      DATA DL1(2,30)      /    1.4520183D0/
      DATA BETA1(0,30)    /   -1.0000000D0/
      DATA BETA1(1,30)    /   -2.0000000D0/
      DATA GSS1(30)       /   11.8000000D0/
      DATA GSP1(30)       /   11.1820180D0/
      DATA GPP1(30)       /   13.3000000D0/
      DATA GP21(30)       /   12.9305200D0/
      DATA HSP1(30)       /    0.4846060D0/
      DATA ACORE1(30)     /    1.5064570D0/
      DATA EEATM1(30)     /  -29.8794320D0/
      DATA HFATM1(30)     /       31.170D0/
C
C     DATA FOR GERMANIUM:
C
      DATA UCORE1(0,32)   /  -33.9493670D0/
      DATA UCORE1(1,32)   /  -27.4251050D0/
      DATA EXPNT1(0,32)   /    1.2931800D0/
      DATA EXPNT1(1,32)   /    2.0205640D0/
      DATA AL1(0,32)      /    0.3601617D0/
      DATA AL1(1,32)      /    0.3643722D0/
      DATA AL1(2,32)      /    0.4347337D0/
      DATA DL1(1,32)      /    1.2556091D0/
      DATA DL1(2,32)      /    1.0498655D0/
      DATA BETA1(0,32)    /   -4.5164790D0/
      DATA BETA1(1,32)    /   -1.7555170D0/
      DATA GSS1(32)       /    9.8000000D0/
      DATA GPP1(32)       /    7.3000000D0/
      DATA GSP1(32)       /    8.3000000D0/
      DATA GP21(32)       /    6.5000000D0/
      DATA HSP1(32)       /    1.3000000D0/
      DATA ACORE1(32)     /    1.9784980D0/
      DATA EEATM1(32)     /  -76.2489440D0/
      DATA HFATM1(32)     /       89.500D0/
C
C     DATA FOR BROMINE:
C
      DATA UCORE1(0,35)   /  -99.9864405D0/
      DATA UCORE1(1,35)   /  -75.6713075D0/
      DATA EXPNT1(0,35)   /    3.8543019D0/
      DATA EXPNT1(1,35)   /    2.1992091D0/
      DATA EXPNT1(2,35)   /    1.0000000D0/
      DATA AL1(0,35)      /    0.5526068D0/
      DATA AL1(1,35)      /    0.7258330D0/
      DATA AL1(2,35)      /    0.5574589D0/
      DATA DL1(1,35)      /    0.6051074D0/
      DATA DL1(2,35)      /    0.9645873D0/
      DATA BETA1(0,35)    /   -8.9171070D0/
      DATA BETA1(1,35)    /   -9.9437400D0/
      DATA GSS1(35)       /  15.03643948D0/
      DATA GPP1(35)       /  11.27632539D0/
      DATA GSP1(35)       /  13.03468242D0/
      DATA GP21(35)       /   9.85442552D0/
      DATA HSP1(35)       /   2.45586832D0/
      DATA ACORE1(35)     /    2.4457051D0/
      DATA EEATM1(35)     / -346.6812500D0/
      DATA HFATM1(35)     /       26.740D0/
C
C     DATA FOR TIN:
C
      DATA UCORE1(0,50)   /  -40.8518020D0/
      DATA UCORE1(1,50)   /  -28.5602490D0/
      DATA EXPNT1(0,50)   /    2.0803800D0/
      DATA EXPNT1(1,50)   /    1.9371060D0/
      DATA AL1(0,50)      /    0.3601617D0/
      DATA AL1(1,50)      /    0.3219998D0/
      DATA AL1(2,50)      /    0.3713827D0/
      DATA DL1(1,50)      /    1.5697766D0/
      DATA DL1(2,50)      /    1.3262292D0/
      DATA BETA1(0,50)    /   -3.2351470D0/
      DATA BETA1(1,50)    /   -4.2904160D0/
      DATA GSS1(50)       /    9.8000000D0/
      DATA GPP1(50)       /    7.3000000D0/
      DATA GSP1(50)       /    8.3000000D0/
      DATA GP21(50)       /    6.5000000D0/
      DATA HSP1(50)       /    1.3000000D0/
      DATA ACORE1(50)     /    1.8008140D0/
      DATA EEATM1(50)     /  -92.3241020D0/
      DATA HFATM1(50)     /       72.200D0/
C
C     DATA FOR IODINE:
C
      DATA UCORE1(0,53)   / -100.0030538D0/
      DATA UCORE1(1,53)   /  -74.6114692D0/
      DATA EXPNT1(0,53)   /    2.2729610D0/
      DATA EXPNT1(1,53)   /    2.1694980D0/
      DATA EXPNT1(2,53)   /    1.0000000D0/
      DATA AL1(0,53)      /    0.5527541D0/
      DATA AL1(1,53)      /    0.4593451D0/
      DATA AL1(2,53)      /    0.4585376D0/
      DATA DL1(1,53)      /    1.4253233D0/
      DATA DL1(2,53)      /    1.1841707D0/
      DATA BETA1(0,53)    /   -7.4144510D0/
      DATA BETA1(1,53)    /   -6.1967810D0/
      DATA GSS1(53)       /  15.04044855D0/
      DATA GPP1(53)       /  11.14778369D0/
      DATA GSP1(53)       /  13.05655798D0/
      DATA GP21(53)       /   9.91409071D0/
      DATA HSP1(53)       /   2.45638202D0/
      DATA ACORE1(53)     /    2.2073200D0/
      DATA EEATM1(53)     / -340.5983600D0/
      DATA HFATM1(53)     /       25.517D0/
C
C     DATA FOR MERCURY:
C
      DATA UCORE1(0,80)   /  -19.8095740D0/
      DATA UCORE1(1,80)   /  -13.1025300D0/
      DATA EXPNT1(0,80)   /    2.2181840D0/
      DATA EXPNT1(1,80)   /    2.0650380D0/
      DATA AL1(0,80)      /    0.3969129D0/
      DATA AL1(1,80)      /    0.3047694D0/
      DATA AL1(2,80)      /    0.3483102D0/
      DATA DL1(1,80)      /    1.7378048D0/
      DATA DL1(2,80)      /    1.4608064D0/
      DATA BETA1(0,80)    /   -0.4045250D0/
      DATA BETA1(1,80)    /   -6.2066830D0/
      DATA GSS1(80)       /   10.8000000D0/
      DATA GPP1(80)       /   14.3000000D0/
      DATA GSP1(80)       /    9.3000000D0/
      DATA GP21(80)       /   13.5000000D0/
      DATA HSP1(80)       /    1.3000000D0/
      DATA ACORE1(80)     /    1.3356410D0/
      DATA EEATM1(80)     /  -28.8191480D0/
      DATA HFATM1(80)     /       14.690D0/
C
C     DATA FOR LEAD:
C
      DATA UCORE1(0,82)   /  -47.3196920D0/
      DATA UCORE1(1,82)   /  -28.8475600D0/
      DATA EXPNT1(0,82)   /    2.4982860D0/
      DATA EXPNT1(1,82)   /    2.0820710D0/
      DATA AL1(0,82)      /    0.3601617D0/
      DATA AL1(1,82)      /    0.3239309D0/
      DATA AL1(2,82)      /    0.3502057D0/
      DATA DL1(1,82)      /    1.5526624D0/
      DATA DL1(2,82)      /    1.4488558D0/
      DATA BETA1(0,82)    /   -8.0423870D0/
      DATA BETA1(1,82)    /   -3.0000000D0/
      DATA GSS1(82)       /    9.8000000D0/
      DATA GPP1(82)       /    7.3000000D0/
      DATA GSP1(82)       /    8.3000000D0/
      DATA GP21(82)       /    6.5000000D0/
      DATA HSP1(82)       /    1.3000000D0/
      DATA ACORE1(82)     /    1.7283330D0/
      DATA EEATM1(82)     / -105.8345040D0/
      DATA HFATM1(82)     /       46.620D0/
C
C
C     BARRIER HEIGHT (eV) FOR PEPTIDE TORSION:
      data epepmx1 /6.1737D0/

C     AM1 SEMIEMPIRICAL PARAMETERS:
C     ----------------------------
C
C     DATA FOR HYDROGEN:
C
      DATA UCORE2(0,1)    /  -11.3964270D0/
      DATA EXPNT2(0,1)    /    1.1880780D0/
      DATA AL2(0,1)       /    0.4721793D0/
      DATA BETA2(0,1)     /   -6.1737870D0/
      DATA GSS2(1)        /   12.8480000D0/
      DATA ACORE2(1)      /    2.8823240D0/
      DATA AGAUS2(1,1)    /    0.1227960D0/
      DATA AGAUS2(2,1)    /    0.0050900D0/
      DATA AGAUS2(3,1)    /   -0.0183360D0/
      DATA BGAUS2(1,1)    /    5.0000000D0/
      DATA BGAUS2(2,1)    /    5.0000000D0/
      DATA BGAUS2(3,1)    /    2.0000000D0/
      DATA CGAUS2(1,1)    /    1.2000000D0/
      DATA CGAUS2(2,1)    /    1.8000000D0/
      DATA CGAUS2(3,1)    /    2.1000000D0/
      DATA EEATM2(1)      /  -11.3964270D0/
      DATA HFATM2(1)      /   52.1020000D0/
C
C     DATA FOR LITHIUM:
C
      DATA UCORE2(0,3)    /   -5.1280000D0/
      DATA UCORE2(1,3)    /    2.7212000D0/
      DATA EXPNT2(0,3)    /    0.7023800D0/
      DATA EXPNT2(1,3)    /    0.7023800D0/
      DATA AL2(0,3)       /    0.2682837D0/
      DATA AL2(1,3)       /    0.2269793D0/
      DATA AL2(2,3)       /    0.2614581D0/
      DATA DL2(1,3)       /    2.0549783D0/
      DATA DL2(2,3)       /    1.7437069D0/
      DATA BETA2(0,3)     /   -1.3500400D0/
      DATA BETA2(1,3)     /   -1.3500400D0/
      DATA GSS2(3)        /    7.3000000D0/
      DATA GPP2(3)        /    5.0000000D0/
      DATA GSP2(3)        /    5.4200000D0/
      DATA GP22(3)        /    4.5200000D0/
      DATA HSP2(3)        /    0.8300000D0/
      DATA ACORE2(3)      /    1.2501400D0/
      DATA EEATM2(3)      /   -5.1280000D0/
      DATA HFATM2(3)      /   38.4100000D0/
C
C     DATA FOR BERYLLIUM:
C
      DATA UCORE2(0,4)    /  -16.6023780D0/
      DATA UCORE2(1,4)    /  -10.7037710D0/
      DATA EXPNT2(0,4)    /    1.0042100D0/
      DATA EXPNT2(1,4)    /    1.0042100D0/
      DATA AL2(0,4)       /    0.3307607D0/
      DATA AL2(1,4)       /    0.3356142D0/
      DATA AL2(2,4)       /    0.3846373D0/
      DATA DL2(1,4)       /    1.4373245D0/
      DATA DL2(2,4)       /    1.2196103D0/
      DATA BETA2(0,4)     /   -4.0170960D0/
      DATA BETA2(1,4)     /   -4.0170960D0/
      DATA GSS2(4)        /    9.0000000D0/
      DATA GPP2(4)        /    6.9700000D0/
      DATA GSP2(4)        /    7.4300000D0/
      DATA GP22(4)        /    6.2200000D0/
      DATA HSP2(4)        /    1.2800000D0/
      DATA ACORE2(4)      /    1.6694340D0/
      DATA EEATM2(4)      /  -24.2047560D0/
      DATA HFATM2(4)      /   76.9600000D0/
C
C     DATA FOR BORON:
C
      DATA UCORE2(0,5)    /  -34.4928700D0/
      DATA UCORE2(1,5)    /  -22.6315250D0/
      DATA EXPNT2(0,5)    /    1.6117090D0/
      DATA EXPNT2(1,5)    /    1.5553850D0/
      DATA AL2(0,5)       /    0.3891951D0/
      DATA AL2(1,5)       /    0.5045152D0/
      DATA AL2(2,5)       /    0.5678856D0/
      DATA DL2(1,5)       /    0.9107622D0/
      DATA DL2(2,5)       /    0.7874223D0/
      DATA BETA2(0,5)     /   -9.5991140D0/
      DATA BETA2(1,5)     /   -6.2737570D0/
      DATA GSS2(5)        /   10.5900000D0/
      DATA GPP2(5)        /    8.8600000D0/
      DATA GSP2(5)        /    9.5600000D0/
      DATA GP22(5)        /    7.8600000D0/
      DATA HSP2(5)        /    1.8100000D0/
      DATA ACORE2(5)      /    2.4469090D0/
      DATA EEATM2(5)      /  -63.7172650D0/
      DATA HFATM2(5)      /  135.7000000D0/
C
C     DATA FOR CARBON:
C
      DATA UCORE2(0,6)    /  -52.0286580D0/
      DATA UCORE2(1,6)    /  -39.6142390D0/
      DATA EXPNT2(0,6)    /    1.8086650D0/
      DATA EXPNT2(1,6)    /    1.6851160D0/
      DATA AL2(0,6)       /    0.4494671D0/
      DATA AL2(1,6)       /    0.6082946D0/
      DATA AL2(2,6)       /    0.6423492D0/
      DATA DL2(1,6)       /    0.8236736D0/
      DATA DL2(2,6)       /    0.7268015D0/
      DATA BETA2(0,6)     /  -15.7157830D0/
      DATA BETA2(1,6)     /   -7.7192830D0/
      DATA GSS2(6)        /   12.2300000D0/
      DATA GPP2(6)        /   11.0800000D0/
      DATA GSP2(6)        /   11.4700000D0/
      DATA GP22(6)        /    9.8400000D0/
      DATA HSP2(6)        /    2.4300000D0/
      DATA ACORE2(6)      /    2.6482740D0/
      DATA AGAUS2(1,6)    /    0.0113550D0/
      DATA AGAUS2(2,6)    /    0.0459240D0/
      DATA AGAUS2(3,6)    /   -0.0200610D0/
      DATA AGAUS2(4,6)    /   -0.0012600D0/
      DATA BGAUS2(1,6)    /    5.0000000D0/
      DATA BGAUS2(2,6)    /    5.0000000D0/
      DATA BGAUS2(3,6)    /    5.0000000D0/
      DATA BGAUS2(4,6)    /    5.0000000D0/
      DATA CGAUS2(1,6)    /    1.6000000D0/
      DATA CGAUS2(2,6)    /    1.8500000D0/
      DATA CGAUS2(3,6)    /    2.0500000D0/
      DATA CGAUS2(4,6)    /    2.6500000D0/
      DATA EEATM2(6)      / -120.8157940D0/
      DATA HFATM2(6)      /  170.8900000D0/
C
C     DATA FOR NITROGEN:
C
      DATA UCORE2(0,7)    /  -71.8600000D0/
      DATA UCORE2(1,7)    /  -57.1675810D0/
      DATA EXPNT2(0,7)    /    2.3154100D0/
      DATA EXPNT2(1,7)    /    2.1579400D0/
      DATA AL2(0,7)       /    0.4994487D0/
      DATA AL2(1,7)       /    0.7820840D0/
      DATA AL2(2,7)       /    0.7883498D0/
      DATA DL2(1,7)       /    0.6433247D0/
      DATA DL2(2,7)       /    0.5675528D0/
      DATA BETA2(0,7)     /  -20.2991100D0/
      DATA BETA2(1,7)     /  -18.2386660D0/
      DATA GSS2(7)        /   13.5900000D0/
      DATA GPP2(7)        /   12.9800000D0/
      DATA GSP2(7)        /   12.6600000D0/
      DATA GP22(7)        /   11.5900000D0/
      DATA HSP2(7)        /    3.1400000D0/
      DATA ACORE2(7)      /    2.9472860D0/
      DATA AGAUS2(1,7)    /    0.0252510D0/
      DATA AGAUS2(2,7)    /    0.0289530D0/
      DATA AGAUS2(3,7)    /   -0.0058060D0/
      DATA BGAUS2(1,7)    /    5.0000000D0/
      DATA BGAUS2(2,7)    /    5.0000000D0/
      DATA BGAUS2(3,7)    /    2.0000000D0/
      DATA CGAUS2(1,7)    /    1.5000000D0/
      DATA CGAUS2(2,7)    /    2.1000000D0/
      DATA CGAUS2(3,7)    /    2.4000000D0/
      DATA EEATM2(7)      / -202.4077430D0/
      DATA HFATM2(7)      /  113.0000000D0/
C
C     DATA FOR OXYGEN:
C
      DATA UCORE2(0,8)    /  -97.8300000D0/
      DATA UCORE2(1,8)    /  -78.2623800D0/
      DATA EXPNT2(0,8)    /    3.1080320D0/
      DATA EXPNT2(1,8)    /    2.5240390D0/
      DATA AL2(0,8)       /    0.5667034D0/
      DATA AL2(1,8)       /    0.9961066D0/
      DATA AL2(2,8)       /    0.9065223D0/
      DATA DL2(1,8)       /    0.4988896D0/
      DATA DL2(2,8)       /    0.4852322D0/
      DATA BETA2(0,8)     /  -29.2727730D0/
      DATA BETA2(1,8)     /  -29.2727730D0/
      DATA GSS2(8)        /   15.4200000D0/
      DATA GPP2(8)        /   14.5200000D0/
      DATA GSP2(8)        /   14.4800000D0/
      DATA GP22(8)        /   12.9800000D0/
      DATA HSP2(8)        /    3.9400000D0/
      DATA ACORE2(8)      /    4.4553710D0/
      DATA AGAUS2(1,8)    /    0.2809620D0/
      DATA AGAUS2(2,8)    /    0.0814300D0/
      DATA BGAUS2(1,8)    /    5.0000000D0/
      DATA BGAUS2(2,8)    /    7.0000000D0/
      DATA CGAUS2(1,8)    /    0.8479180D0/
      DATA CGAUS2(2,8)    /    1.4450710D0/
      DATA EEATM2(8)      / -316.0995200D0/
      DATA HFATM2(8)      /   59.5590000D0/
C
C     DATA FOR FLUORINE:
C
      DATA UCORE2(0,9)    / -136.1055790D0/
      DATA UCORE2(1,9)    / -104.8898850D0/
      DATA EXPNT2(0,9)    /    3.7700820D0/
      DATA EXPNT2(1,9)    /    2.4946700D0/
      DATA AL2(0,9)       /    0.6218302D0/
      DATA AL2(1,9)       /    1.2088792D0/
      DATA AL2(2,9)       /    0.9449355D0/
      DATA DL2(1,9)       /    0.4145203D0/
      DATA DL2(2,9)       /    0.4909446D0/
      DATA BETA2(0,9)     /  -69.5902770D0/
      DATA BETA2(1,9)     /  -27.9223600D0/
      DATA GSS2(9)        /   16.9200000D0/
      DATA GPP2(9)        /   16.7100000D0/
      DATA GSP2(9)        /   17.2500000D0/
      DATA GP22(9)        /   14.9100000D0/
      DATA HSP2(9)        /    4.8300000D0/
      DATA ACORE2(9)      /    5.5178000D0/
      DATA AGAUS2(1,9)    /    0.2420790D0/
      DATA AGAUS2(2,9)    /    0.0036070D0/
      DATA BGAUS2(1,9)    /    4.8000000D0/
      DATA BGAUS2(2,9)    /    4.6000000D0/
      DATA CGAUS2(1,9)    /    0.9300000D0/
      DATA CGAUS2(2,9)    /    1.6600000D0/
      DATA EEATM2(9)      / -482.2905830D0/
      DATA HFATM2(9)      /   18.8900000D0/
C
C     DATA FOR ALUMINUM:
C
      DATA UCORE2(0,13)   /  -24.3535850D0/
      DATA UCORE2(1,13)   /  -18.3636450D0/
      DATA EXPNT2(0,13)   /    1.5165930D0/
      DATA EXPNT2(1,13)   /    1.3063470D0/
      DATA EXPNT2(2,13)   /    1.0000000D0/
      DATA AL2(0,13)      /    0.2973172D0/
      DATA AL2(1,13)      /    0.2630229D0/
      DATA AL2(2,13)      /    0.3427832D0/
      DATA DL2(1,13)      /    1.4040443D0/
      DATA DL2(2,13)      /    1.2809154D0/
      DATA BETA2(0,13)    /   -3.8668220D0/
      DATA BETA2(1,13)    /   -2.3171460D0/
      DATA GSS2(13)       /    8.0900000D0/
      DATA GPP2(13)       /    5.9800000D0/
      DATA GSP2(13)       /    6.6300000D0/
      DATA GP22(13)       /    5.4000000D0/
      DATA HSP2(13)       /    0.7000000D0/
      DATA ACORE2(13)     /    1.9765860D0/
      DATA AGAUS2(1,13)   /    0.0900000D0/
      DATA BGAUS2(1,13)   /   12.3924430D0/
      DATA CGAUS2(1,13)   /    2.0503940D0/
      DATA EEATM2(13)     /  -46.4208150D0/
      DATA HFATM2(13)     /   79.4900000D0/
C
C     DATA FOR SILICON:
C
      DATA UCORE2(0,14)   /  -33.9536220D0/
      DATA UCORE2(1,14)   /  -28.9347490D0/
      DATA EXPNT2(0,14)   /     1.830697D0/
      DATA EXPNT2(1,14)   /    1.2849530D0/
      DATA EXPNT2(2,14)    /    1.0000000D0/
      DATA AL2(0,14)      /    0.3608967D0/
      DATA AL2(1,14)      /    0.3829813D0/
      DATA AL2(2,14)      /    0.3712106D0/
      DATA DL2(1,14)      /    1.1631107D0/
      DATA DL2(2,14)      /    1.3022422D0/
      DATA BETA2(0,14)    /    -3.784852D0/
      DATA BETA2(1,14)    /    -1.968123D0/
      DATA GSS2(14)       /    9.8200000D0/
      DATA GPP2(14)       /    7.3100000D0/
      DATA GSP2(14)       /    8.3600000D0/
      DATA GP22(14)       /    6.5400000D0/
      DATA HSP2(14)       /    1.3200000D0/
      DATA ACORE2(14)     /     2.257816D0/
      DATA AGAUS2(1,14)   /         0.25D0/
      DATA AGAUS2(2,14)   /     0.061513D0/
      DATA AGAUS2(3,14)   /    0.0207890D0/
      DATA BGAUS2(1,14)   /        9.000D0/
      DATA BGAUS2(2,14)   /         5.00D0/
      DATA BGAUS2(3,14)   /         5.00D0/
      DATA CGAUS2(1,14)   /     0.911453D0/
      DATA CGAUS2(2,14)   /     1.995569D0/
      DATA CGAUS2(3,14)   /     2.990610D0/
      DATA EEATM2(14)     /  -79.0017420D0/
      DATA HFATM2(14)     /  108.3900000D0/
C
C     DATA FOR PHOSPHORUS:
C
      DATA UCORE2(0,15)   /  -42.0298630D0/
      DATA UCORE2(1,15)   /  -34.0307090D0/
      DATA EXPNT2(0,15)   /    1.9812800D0/
      DATA EXPNT2(1,15)   /    1.8751500D0/
      DATA EXPNT2(2,15)    /    1.0000000D0/
      DATA AL2(0,15)      /    0.4248440D0/
      DATA AL2(1,15)      /    0.3275319D0/
      DATA AL2(2,15)      /    0.4386854D0/
      DATA DL2(1,15)      /    1.0452022D0/
      DATA DL2(2,15)      /    0.8923660D0/
      DATA BETA2(0,15)    /   -6.3537640D0/
      DATA BETA2(1,15)    /   -6.5907090D0/
      DATA GSS2(15)       /   11.5600050D0/
      DATA GPP2(15)       /    7.8775890D0/
      DATA GSP2(15)       /    5.2374490D0/
      DATA GP22(15)       /    7.3076480D0/
      DATA HSP2(15)       /    0.7792380D0/
      DATA ACORE2(15)     /    2.4553220D0/
      DATA AGAUS2(1,15)   /   -0.0318270D0/
      DATA AGAUS2(2,15)   /    0.0184700D0/
      DATA AGAUS2(3,15)   /    0.0332900D0/
      DATA BGAUS2(1,15)   /    6.0000000D0/
      DATA BGAUS2(2,15)   /    7.0000000D0/
      DATA BGAUS2(3,15)   /    9.0000000D0/
      DATA CGAUS2(1,15)   /    1.4743230D0/
      DATA CGAUS2(2,15)   /    1.7793540D0/
      DATA CGAUS2(3,15)   /    3.0065760D0/
      DATA EEATM2(15)     / -124.4368355D0/
      DATA HFATM2(15)     /   75.5700000D0/
C
C     DATA FOR SULFUR:
C
      DATA UCORE2(0,16)   /  -56.6940560D0/
      DATA UCORE2(1,16)   /  -48.7170490D0/
      DATA EXPNT2(0,16)   /    2.3665150D0/
      DATA EXPNT2(1,16)   /    1.6672630D0/
      DATA EXPNT2(2,16)   /    1.0000000D0/
      DATA AL2(0,16)      /    0.4331617D0/
      DATA AL2(1,16)      /    0.5907115D0/
      DATA AL2(2,16)      /    0.6454943D0/
      DATA DL2(1,16)      /    0.9004265D0/
      DATA DL2(2,16)      /    1.0036329D0/
      DATA BETA2(0,16)    /   -3.9205660D0/
      DATA BETA2(1,16)    /   -7.9052780D0/
      DATA GSS2(16)       /   11.7863290D0/
      DATA GPP2(16)       /   10.0393080D0/
      DATA GSP2(16)       /    8.6631270D0/
      DATA GP22(16)       /    7.7816880D0/
      DATA HSP2(16)       /    2.5321370D0/
      DATA ACORE2(16)     /    2.4616480D0/
      DATA AGAUS2(1,16)   /   -0.5091950D0/
      DATA AGAUS2(2,16)   /   -0.0118630D0/
      DATA AGAUS2(3,16)   /    0.0123340D0/
      DATA BGAUS2(1,16)   /    4.5936910D0/
      DATA BGAUS2(2,16)   /    5.8657310D0/
      DATA BGAUS2(3,16)   /   13.5573360D0/
      DATA CGAUS2(1,16)   /    0.7706650D0/
      DATA CGAUS2(2,16)   /    1.5033130D0/
      DATA CGAUS2(3,16)   /    2.0091730D0/
      DATA EEATM2(16)     / -191.7321930D0/
      DATA HFATM2(16)     /   66.4000000D0/
C
C     DATA FOR CHLORINE:
C
      DATA UCORE2(0,17)   / -111.6139480D0/
      DATA UCORE2(1,17)   /  -76.6401070D0/
      DATA EXPNT2(0,17)   /    3.6313760D0/
      DATA EXPNT2(1,17)   /    2.0767990D0/
      DATA EXPNT2(2,17)    /    1.0000000D0/
      DATA AL2(0,17)      /    0.5523705D0/
      DATA AL2(1,17)      /    0.7693200D0/
      DATA AL2(2,17)      /    0.6133369D0/
      DATA DL2(1,17)      /    0.5406286D0/
      DATA DL2(2,17)      /    0.8057208D0/
      DATA BETA2(0,17)    /  -24.5946700D0/
      DATA BETA2(1,17)    /  -14.6372160D0/
      DATA GSS2(17)       /   15.0300000D0/
      DATA GPP2(17)       /   11.3000000D0/
      DATA GSP2(17)       /   13.1600000D0/
      DATA GP22(17)       /    9.9700000D0/
      DATA HSP2(17)       /    2.4200000D0/
      DATA ACORE2(17)     /    2.9193680D0/
      DATA AGAUS2(1,17)   /    0.0942430D0/
      DATA AGAUS2(2,17)   /    0.0271680D0/
      DATA BGAUS2(1,17)   /    4.0000000D0/
      DATA BGAUS2(2,17)   /    4.0000000D0/
      DATA CGAUS2(1,17)   /    1.3000000D0/
      DATA CGAUS2(2,17)   /    2.1000000D0/
      DATA EEATM2(17)     / -372.1984310D0/
      DATA HFATM2(17)     /   28.9900000D0/
C
C     DATA FOR ZINC:
C
      DATA UCORE2(0,30)   /  -21.0400080D0/
      DATA UCORE2(1,30)   /  -17.6555740D0/
      DATA EXPNT2(0,30)   /    1.9542990D0/
      DATA EXPNT2(1,30)   /    1.3723650D0/
      DATA EXPNT2(2,30)    /    1.0000000D0/
      DATA AL2(0,30)      /    0.4336641D0/
      DATA AL2(1,30)      /    0.2317423D0/
      DATA AL2(2,30)      /    0.2621165D0/
      DATA DL2(1,30)      /    1.3581113D0/
      DATA DL2(2,30)      /    1.5457406D0/
      DATA BETA2(0,30)    /   -1.9974290D0/
      DATA BETA2(1,30)    /   -4.7581190D0/
      DATA GSS2(30)       /   11.8000000D0/
      DATA GPP2(30)       /   13.3000000D0/
      DATA GSP2(30)       /   11.1820180D0/
      DATA GP22(30)       /   12.9305200D0/
      DATA HSP2(30)       /    0.4846060D0/
      DATA ACORE2(30)     /    1.4845630D0/
      DATA EEATM2(30)     /  -30.2800160D0/
      DATA HFATM2(30)     /       31.170D0/
C
C     DATA FOR GERMANIUM:
C
      DATA UCORE2(0,32)   /  -34.1838890D0/
      DATA UCORE2(1,32)   /  -28.6408110D0/
      DATA EXPNT2(0,32)   /    1.2196310D0/
      DATA EXPNT2(1,32)   /    1.9827940D0/
      DATA AL2(0,32)      /    0.3737084D0/
      DATA AL2(1,32)      /    0.3180309D0/
      DATA AL2(2,32)      /    0.3485612D0/
      DATA DL2(1,32)      /    1.2472095D0/
      DATA DL2(2,32)      /    1.0698642D0/
      DATA BETA2(0,32)    /   -4.3566070D0/
      DATA BETA2(1,32)    /   -0.9910910D0/
      DATA GSS2(32)       /   10.1686050D0/
      DATA GPP2(32)       /    6.6719020D0/
      DATA GSP2(32)       /    8.1444730D0/
      DATA GP22(32)       /    6.2697060D0/
      DATA HSP2(32)       /    0.9370930D0/
      DATA ACORE2(32)     /    2.1364050D0/
      DATA EEATM2(32)     /  -78.7084810D0/
      DATA HFATM2(32)     /       89.500D0/
C
C     DATA FOR BROMINE:
C
      DATA UCORE2(0,35)   / -104.6560630D0/
      DATA UCORE2(1,35)   /  -74.9300520D0/
      DATA EXPNT2(0,35)   /    3.0641330D0/
      DATA EXPNT2(1,35)   /    2.0383330D0/
      DATA EXPNT2(2,35)    /    1.0000000D0/
      DATA AL2(0,35)      /    0.5526071D0/
      DATA AL2(1,35)      /    0.6024598D0/
      DATA AL2(2,35)      /    0.5307555D0/
      DATA DL2(1,35)      /    0.8458104D0/
      DATA DL2(2,35)      /    1.0407133D0/
      DATA BETA2(0,35)    /  -19.3998800D0/
      DATA BETA2(1,35)    /   -8.9571950D0/
      DATA GSS2(35)       /   15.0364395D0/
      DATA GPP2(35)       /   11.2763254D0/
      DATA GSP2(35)       /   13.0346824D0/
      DATA GP22(35)       /    9.8544255D0/
      DATA HSP2(35)       /    2.4558683D0/
      DATA ACORE2(35)     /    2.5765460D0/
      DATA AGAUS2(1,35)   /    0.0666850D0/
      DATA AGAUS2(2,35)   /    0.0255680D0/
      DATA BGAUS2(1,35)   /    4.0000000D0/
      DATA BGAUS2(2,35)   /    4.0000000D0/
      DATA CGAUS2(2,35)   /    2.3000000D0/
      DATA CGAUS2(1,35)   /    1.5000000D0/
      DATA EEATM2(35)     / -352.3142087D0/
      DATA HFATM2(35)     /       26.740D0/
C
C     DATA FOR IODINE:
C
      DATA UCORE2(0,53)   / -103.5896630D0/
      DATA UCORE2(1,53)   /  -74.4299970D0/
      DATA EXPNT2(0,53)   /    2.1028580D0/
      DATA EXPNT2(1,53)   /    2.1611530D0/
      DATA EXPNT2(2,53)    /    1.0000000D0/
      DATA AL2(0,53)      /    0.5527544D0/
      DATA AL2(1,53)      /    0.4497523D0/
      DATA AL2(2,53)      /    0.4631775D0/
      DATA DL2(1,53)      /    1.4878778D0/
      DATA DL2(2,53)      /    1.1887388D0/
      DATA BETA2(0,53)    /   -8.4433270D0/
      DATA BETA2(1,53)    /   -6.3234050D0/
      DATA GSS2(53)       /   15.0404486D0/
      DATA GPP2(53)       /   11.1477837D0/
      DATA GSP2(53)       /   13.0565580D0/
      DATA GP22(53)       /    9.9140907D0/
      DATA HSP2(53)       /    2.4563820D0/
      DATA ACORE2(53)     /    2.2994240D0/
      DATA AGAUS2(1,53)   /    0.0043610D0/
      DATA AGAUS2(2,53)   /    0.0157060D0/
      DATA BGAUS2(1,53)   /    2.3000000D0/
      DATA BGAUS2(2,53)   /    3.0000000D0/
      DATA CGAUS2(1,53)   /    1.8000000D0/
      DATA CGAUS2(2,53)   /    2.2400000D0/
      DATA EEATM2(53)     / -346.8642857D0/
      DATA HFATM2(53)     /       25.517D0/
C
C     DATA FOR MERCURY:
C
      DATA UCORE2(0,80)   /  -19.9415780D0/
      DATA UCORE2(1,80)   /  -11.1108700D0/
      DATA EXPNT2(0,80)   /    2.0364130D0/
      DATA EXPNT2(1,80)   /    1.9557660D0/
      DATA AL2(0,80)      /    0.3969129D0/
      DATA AL2(1,80)      /    0.2926605D0/
      DATA AL2(2,80)      /    0.3360599D0/
      DATA DL2(1,80)      /    1.8750829D0/
      DATA DL2(2,80)      /    1.5424241D0/
      DATA BETA2(0,80)    /   -0.9086570D0/
      DATA BETA2(1,80)    /   -4.9093840D0/
      DATA GSS2(80)       /   10.8000000D0/
      DATA GPP2(80)       /   14.3000000D0/
      DATA GSP2(80)       /    9.3000000D0/
      DATA GP22(80)       /   13.5000000D0/
      DATA HSP2(80)       /    1.3000000D0/
      DATA ACORE2(80)     /    1.4847340D0/
      DATA EEATM2(80)     /  -29.0831560D0/
      DATA HFATM2(80)     /       14.690D0/

C     BARRIER HEIGHT (eV) FOR PEPTIDE TORSION:
!      data epepmx2 /3.3191D0/
!     modified after
!     O. Ludwig et al. J. Mol. Model. 1996,2,341-350
      data epepmx2 /5.9864D0/

C
C     PM3 SEMIEMPIRICAL PARAMETERS:
C     ----------------------------
C
C     DATA FOR HYDROGEN:
C
      DATA UCORE3(0,1)    /  -13.0733210D0/
      DATA EXPNT3(0,1)    /    0.9678070D0/
      DATA AL3(0,1)       /    0.5437048D0/

C     note that the following 2 entries didn't exist
C     in Steve's original block.F:
      DATA AL3(1,1)       /    0.5437048D0/
      DATA AL3(2,1)       /    0.5437048D0/

      DATA BETA3(0,1)     /   -5.6265120D0/
      DATA GSS3(1)        /   14.7942080D0/
      DATA ACORE3(1)      /    3.3563860D0/
      DATA AGAUS3(1,1)    /    1.1287500D0/
      DATA AGAUS3(2,1)    /   -1.0603290D0/
      DATA BGAUS3(1,1)    /    5.0962820D0/
      DATA BGAUS3(2,1)    /    6.0037880D0/
      DATA CGAUS3(1,1)    /    1.5374650D0/
      DATA CGAUS3(2,1)    /    1.5701890D0/
      DATA EEATM3(1)      /  -13.0733210D0/
      DATA HFATM3(1)      /       52.102D0/
C
C     DATA FOR BERYLLIUM:
C
      DATA UCORE3(0,4)    /  -17.2647520D0/
      DATA UCORE3(1,4)    /  -11.3042430D0/
      DATA EXPNT3(0,4)    /    0.8774390D0/
      DATA EXPNT3(1,4)    /    1.5087550D0/
      DATA AL3(0,4)       /    0.3312330D0/
      DATA AL3(1,4)       /    0.2908996D0/
      DATA AL3(2,4)       /    0.3530008D0/
      DATA DL3(1,4)       /    1.0090531D0/
      DATA DL3(2,4)       /    0.8117586D0/
      DATA BETA3(0,4)     /   -3.9620530D0/
      DATA BETA3(1,4)     /   -2.7806840D0/
      DATA GSS3(4)        /    9.0128510D0/
      DATA GPP3(4)        /    6.0571820D0/
      DATA GSP3(4)        /    6.5761990D0/
      DATA GP23(4)        /    9.0052190D0/
      DATA HSP3(4)        /    0.5446790D0/
      DATA ACORE3(4)      /    1.5935360D0/
      DATA AGAUS3(1,4)    /    1.6315720D0/
      DATA AGAUS3(2,4)    /   -2.1109590D0/
      DATA BGAUS3(1,4)    /    2.6729620D0/
      DATA BGAUS3(2,4)    /    1.9685940D0/
      DATA CGAUS3(1,4)    /    1.7916860D0/
      DATA CGAUS3(2,4)    /    1.7558710D0/
      DATA EEATM3(4)      /  -25.5166530D0/
      DATA HFATM3(4)      /       76.960D0/
C
C     DATA FOR CARBON:
C
      DATA UCORE3(0,6)    /  -47.2703200D0/
      DATA UCORE3(1,6)    /  -36.2669180D0/
      DATA EXPNT3(0,6)    /    1.5650850D0/
      DATA EXPNT3(1,6)    /    1.8423450D0/
      DATA AL3(0,6)       /    0.4116394D0/
      DATA AL3(1,6)       /    0.5885862D0/
      DATA AL3(2,6)       /    0.7647667D0/
      DATA DL3(1,6)       /    0.8332396D0/
      DATA DL3(2,6)       /    0.6647750D0/
      DATA BETA3(0,6)     /  -11.9100150D0/
      DATA BETA3(1,6)     /   -9.8027550D0/
      DATA GSS3(6)        /   11.2007080D0/
      DATA GPP3(6)        /   10.7962920D0/
      DATA GSP3(6)        /   10.2650270D0/
      DATA GP23(6)        /    9.0425660D0/
      DATA HSP3(6)        /    2.2909800D0/
      DATA ACORE3(6)      /    2.7078070D0/
      DATA AGAUS3(1,6)    /    0.0501070D0/
      DATA AGAUS3(2,6)    /    0.0507330D0/
      DATA BGAUS3(1,6)    /    6.0031650D0/
      DATA BGAUS3(2,6)    /    6.0029790D0/
      DATA CGAUS3(1,6)    /    1.6422140D0/
      DATA CGAUS3(2,6)    /    0.8924880D0/
      DATA EEATM3(6)      / -111.2299170D0/
      DATA HFATM3(6)      /      170.890D0/
C
C     DATA FOR NITROGEN:
C
      DATA UCORE3(0,7)    /  -49.3356720D0/
      DATA UCORE3(1,7)    /  -47.5097360D0/
      DATA EXPNT3(0,7)    /    2.0280940D0/
      DATA EXPNT3(1,7)    /    2.3137280D0/
      DATA AL3(0,7)       /    0.4375151D0/
      DATA AL3(1,7)       /    0.5030995D0/
      DATA AL3(2,7)       /    0.7364933D0/
      DATA DL3(1,7)       /    0.6577006D0/
      DATA DL3(2,7)       /    0.5293383D0/
      DATA BETA3(0,7)     /  -14.0625210D0/
      DATA BETA3(1,7)     /  -20.0438480D0/
      DATA GSS3(7)        /   11.9047870D0/
      DATA GPP3(7)        /   11.7546720D0/
      DATA GSP3(7)        /    7.3485650D0/
      DATA GP23(7)        /   10.8072770D0/
      DATA HSP3(7)        /    1.1367130D0/
      DATA ACORE3(7)      /    2.8305450D0/
      DATA AGAUS3(1,7)    /    1.5016740D0/
      DATA AGAUS3(2,7)    /   -1.5057720D0/
      DATA BGAUS3(1,7)    /    5.9011480D0/
      DATA BGAUS3(2,7)    /    6.0046580D0/
      DATA CGAUS3(1,7)    /    1.7107400D0/
      DATA CGAUS3(2,7)    /    1.7161490D0/
      DATA EEATM3(7)      / -157.6137755D0/
      DATA HFATM3(7)      /      113.000D0/
C
C     DATA FOR OXYGEN:
C
      DATA UCORE3(0,8)    /  -86.9930020D0/
      DATA UCORE3(1,8)    /  -71.8795800D0/
      DATA EXPNT3(0,8)    /    3.7965440D0/
      DATA EXPNT3(1,8)    /    2.3894020D0/
      DATA AL3(0,8)       /    0.5790430D0/
      DATA AL3(1,8)       /    0.5299630D0/
      DATA AL3(2,8)       /    0.8179630D0/
      DATA DL3(1,8)       /    0.4086173D0/
      DATA DL3(2,8)       /    0.5125738D0/
      DATA BETA3(0,8)     /  -45.2026510D0/
      DATA BETA3(1,8)     /  -24.7525150D0/
      DATA GSS3(8)        /   15.7557600D0/
      DATA GPP3(8)        /   13.6540160D0/
      DATA GSP3(8)        /   10.6211600D0/
      DATA GP23(8)        /   12.4060950D0/
      DATA HSP3(8)        /    0.5938830D0/
      DATA ACORE3(8)      /    3.2171020D0/
      DATA AGAUS3(1,8)    /   -1.1311280D0/
      DATA AGAUS3(2,8)    /    1.1378910D0/
      DATA BGAUS3(1,8)    /    6.0024770D0/
      DATA BGAUS3(2,8)    /    5.9505120D0/
      DATA CGAUS3(1,8)    /    1.6073110D0/
      DATA CGAUS3(2,8)    /    1.5983950D0/
      DATA EEATM3(8)      / -289.3422065D0/
      DATA HFATM3(8)      /       59.559D0/
C
C     DATA FOR FLUORINE:
C
      DATA UCORE3(0,9)    / -110.4353030D0/
      DATA UCORE3(1,9)    / -105.6850470D0/
      DATA EXPNT3(0,9)    /    4.7085550D0/
      DATA EXPNT3(1,9)    /    2.4911780D0/
      DATA AL3(0,9)       /    0.3857650D0/
      DATA AL3(1,9)       /    0.6768503D0/
      DATA AL3(2,9)       /    0.6120047D0/
      DATA DL3(1,9)       /    0.3125302D0/
      DATA DL3(2,9)       /    0.4916328D0/
      DATA BETA3(0,9)     /  -48.4059390D0/
      DATA BETA3(1,9)     /  -27.7446600D0/
      DATA GSS3(9)        /   10.4966670D0/
      DATA GPP3(9)        /   14.8172560D0/
      DATA GSP3(9)        /   16.0736890D0/
      DATA GP23(9)        /   14.4183930D0/
      DATA HSP3(9)        /    0.7277630D0/
      DATA ACORE3(9)      /    3.3589210D0/
      DATA AGAUS3(1,9)    /   -0.0121660D0/
      DATA AGAUS3(2,9)    /   -0.0028520D0/
      DATA BGAUS3(1,9)    /    6.0235740D0/
      DATA BGAUS3(2,9)    /    6.0037170D0/
      DATA CGAUS3(1,9)    /    1.8568590D0/
      DATA CGAUS3(2,9)    /    2.6361580D0/
      DATA EEATM3(9)      / -437.5171690D0/
      DATA HFATM3(9)      /       18.890D0/
C
C     DATA FOR SODIUM-LIKE SPARKLE:
C
! 2007-06-08: change sparkle definition to Ed's Na (GM-JT)
!
!     DATA UCORE3(0,11)   /    0.0000000D0/
!     DATA UCORE3(1,11)   /    0.0000000D0/
!     DATA EXPNT3(0,11)   /    0.0000000D0/
!     DATA EXPNT3(1,11)   /    0.0000000D0/
!     DATA EXPNT3(2,11)   /    0.0000000D0/
!     DATA AL3(0,11)      /    0.5000000D0/
!     DATA AL3(1,11)      /    0.0000000D0/
!     DATA AL3(2,11)      /    0.0000000D0/
!     DATA DL3(1,11)      /    0.0000000D0/
!     DATA DL3(2,11)      /    0.0000000D0/
!     DATA BETA3(0,11)    /    0.0000000D0/
!     DATA BETA3(1,11)    /    0.0000000D0/
!     DATA GSS3(11)       /    0.0000000D0/
!     DATA GPP3(11)       /    0.0000000D0/
!     DATA GSP3(11)       /    0.0000000D0/
!     DATA GP23(11)       /    0.0000000D0/
!     DATA HSP3(11)       /    0.0000000D0/
!     DATA ACORE3(11)     /    1.6810000D0/
!     DATA AGAUS3(1,11)   /    0.0000000D0/
!     DATA AGAUS3(2,11)   /    0.0000000D0/
!     DATA BGAUS3(1,11)   /    0.0000000D0/
!     DATA BGAUS3(2,11)   /    0.0000000D0/
!     DATA CGAUS3(1,11)   /    0.0000000D0/
!     DATA CGAUS3(2,11)   /    0.0000000D0/
!     DATA EEATM3(11)     /    0.0000000D0/
!     DATA HFATM3(11)     /   25.8500000D0/

      DATA UCORE3(0,11)   /   -5.2945929D0/
      DATA UCORE3(1,11)   /   -2.4596564D0/
      DATA EXPNT3(0,11)   /    1.1375011D0/
      DATA EXPNT3(1,11)   /    1.1877433D0/
      DATA EXPNT3(2,11)   /    0.0000000D0/
      DATA BETA3(0,11)    /   -0.1510870D0/
      DATA BETA3(1,11)    /   -0.2184096D0/
      DATA GSS3(11)       /    3.9558692D0/
      DATA GPP3(11)       /    5.3363963D0/
      DATA GSP3(11)       /    7.1929109D0/
      DATA GP23(11)       /    5.0588074D0/
      DATA HSP3(11)       /    0.5687889D0/
      DATA ACORE3(11)     /    2.3677169D0/
      DATA AGAUS3(1,11)   /    0.6433655D0/
      DATA AGAUS3(2,11)   /    1.0871788D0/
      DATA BGAUS3(1,11)   /    1.5465054D0/
      DATA BGAUS3(2,11)   /    1.4529000D0/
      DATA CGAUS3(1,11)   /    0.9976699D0/
      DATA CGAUS3(2,11)   /    1.4506099D0/
      DATA DL3(1,11)      /    1.7352377D0/
      DATA DL3(2,11)      /    1.4088230D0/
      DATA AL3(0,11)      /    0.1453829D0/
      DATA AL3(1,11)      /    0.2131879D0/
      DATA AL3(2,11)      /    0.2575829D0/
      DATA EEATM3(11)     /   -5.2945929D0/
      DATA HFATM3(11)     /   25.8500000D0/

C
C     DATA FOR MAGNESIUM:
C
      DATA UCORE3(0,12)   /  -14.6236880D0/
      DATA UCORE3(1,12)   /  -14.1734600D0/
      DATA EXPNT3(0,12)   /    0.6985520D0/
      DATA EXPNT3(1,12)   /    1.4834530D0/
      DATA AL3(0,12)      /    0.2460235D0/
      DATA AL3(1,12)      /    0.2695751D0/
      DATA AL3(2,12)      /    0.2767522D0/
      DATA DL3(1,12)      /    1.1403950D0/
      DATA DL3(2,12)      /    1.1279899D0/
      DATA BETA3(0,12)    /   -2.0716910D0/
      DATA BETA3(1,12)    /   -0.5695810D0/
      DATA GSS3(12)       /    6.6943000D0/
      DATA GPP3(12)       /    6.9104460D0/
      DATA GSP3(12)       /    6.7939950D0/
      DATA GP23(12)       /    7.0908230D0/
      DATA HSP3(12)       /    0.5433000D0/
      DATA ACORE3(12)     /    1.3291470D0/
      DATA AGAUS3(1,12)   /    2.1170500D0/
      DATA AGAUS3(2,12)   /   -2.5477670D0/
      DATA BGAUS3(1,12)   /    6.0094770D0/
      DATA BGAUS3(2,12)   /    4.3953700D0/
      DATA CGAUS3(1,12)   /    2.0844060D0/
      DATA CGAUS3(2,12)   /    2.0636740D0/
      DATA EEATM3(12)     /  -22.5530760D0/
      DATA HFATM3(12)     /       35.000D0/
C
C     DATA FOR ALUMINUM:
C
      DATA UCORE3(0,13)   /  -24.8454040D0/
      DATA UCORE3(1,13)   /  -22.2641590D0/
      DATA EXPNT3(0,13)   /    1.7028880D0/
      DATA EXPNT3(1,13)   /    1.0736290D0/
      DATA EXPNT3(2,13)   /    1.0000000D0/
      DATA AL3(0,13)      /    0.2123020D0/
      DATA AL3(1,13)      /    0.6418584D0/
      DATA AL3(2,13)      /    0.2262838D0/
      DATA DL3(1,13)      /    1.2102799D0/
      DATA DL3(2,13)      /    1.5585645D0/
      DATA BETA3(0,13)    /   -0.5943010D0/
      DATA BETA3(1,13)    /   -0.9565500D0/
      DATA GSS3(13)       /    5.7767370D0/
      DATA GPP3(13)       /    6.3477900D0/
      DATA GSP3(13)       /   11.6598560D0/
      DATA GP23(13)       /    6.1210770D0/
      DATA HSP3(13)       /    4.0062450D0/
      DATA ACORE3(13)     /    1.5217030D0/
      DATA AGAUS3(1,13)   /   -0.4730900D0/
      DATA AGAUS3(2,13)   /   -0.1540510D0/
      DATA BGAUS3(1,13)   /    1.9158250D0/
      DATA BGAUS3(2,13)   /    6.0050860D0/
      DATA CGAUS3(1,13)   /    1.4517280D0/
      DATA CGAUS3(2,13)   /    2.5199970D0/
      DATA EEATM3(13)     /  -46.8647630D0/
      DATA HFATM3(13)     /       79.490D0/
C
C     DATA FOR SILICON:
C
      DATA UCORE3(0,14)   /  -26.7634830D0/
      DATA UCORE3(1,14)   /  -22.8136350D0/
      DATA EXPNT3(0,14)   /    1.6350750D0/
      DATA EXPNT3(1,14)   /    1.3130880D0/
      DATA EXPNT3(2,14)   /    1.0000000D0/
      DATA AL3(0,14)      /    0.1854905D0/
      DATA AL3(1,14)      /    0.3060715D0/
      DATA AL3(2,14)      /    0.4877432D0/
      DATA DL3(1,14)      /    1.3144550D0/
      DATA DL3(2,14)      /    1.2743396D0/
      DATA BETA3(0,14)    /   -2.8621450D0/
      DATA BETA3(1,14)    /   -3.9331480D0/
      DATA GSS3(14)       /    5.0471960D0/
      DATA GPP3(14)       /    6.7593670D0/
      DATA GSP3(14)       /    5.9490570D0/
      DATA GP23(14)       /    5.1612970D0/
      DATA HSP3(14)       /    0.9198320D0/
      DATA ACORE3(14)     /    2.1358090D0/
      DATA AGAUS3(1,14)   /   -0.3906000D0/
      DATA AGAUS3(2,14)   /    0.0572590D0/
      DATA BGAUS3(1,14)   /    6.0000540D0/
      DATA BGAUS3(2,14)   /    6.0071830D0/
      DATA CGAUS3(1,14)   /    0.6322620D0/
      DATA CGAUS3(2,14)   /    2.0199870D0/
      DATA EEATM3(14)     /  -67.7882140D0/
      DATA HFATM3(14)     /      108.390D0/
C
C     DATA FOR PHOSPHORUS:
C
      DATA UCORE3(0,15)   /  -40.4130960D0/
      DATA UCORE3(1,15)   /  -29.5930520D0/
      DATA EXPNT3(0,15)   /    2.0175630D0/
      DATA EXPNT3(1,15)   /    1.5047320D0/
      DATA EXPNT3(2,15)   /    1.0000000D0/
      DATA AL3(0,15)      /    0.2867187D0/
      DATA AL3(1,15)      /    0.4309446D0/
      DATA AL3(2,15)      /    0.3732517D0/
      DATA DL3(1,15)      /    1.0644947D0/
      DATA DL3(2,15)      /    1.1120386D0/
      DATA BETA3(0,15)    /  -12.6158790D0/
      DATA BETA3(1,15)    /   -4.1600400D0/
      DATA GSS3(15)       /    7.8016150D0/
      DATA GPP3(15)       /    6.6184780D0/
      DATA GSP3(15)       /    5.1869490D0/
      DATA GP23(15)       /    6.0620020D0/
      DATA HSP3(15)       /    1.5428090D0/
      DATA ACORE3(15)     /    1.9405340D0/
      DATA AGAUS3(1,15)   /   -0.6114210D0/
      DATA AGAUS3(2,15)   /   -0.0939350D0/
      DATA BGAUS3(1,15)   /    1.9972720D0/
      DATA BGAUS3(2,15)   /    1.9983600D0/
      DATA CGAUS3(1,15)   /    0.7946240D0/
      DATA CGAUS3(2,15)   /    1.9106770D0/
      DATA EEATM3(15)     / -117.9591740D0/
      DATA HFATM3(15)     /       75.570D0/
C
C     DATA FOR SULFUR:
C
      DATA UCORE3(0,16)   /  -49.8953710D0/
      DATA UCORE3(1,16)   /  -44.3925830D0/
      DATA EXPNT3(0,16)   /    1.8911850D0/
      DATA EXPNT3(1,16)   /    1.6589720D0/
      DATA EXPNT3(2,16)   /    1.0000000D0/
      DATA AL3(0,16)      /    0.3294622D0/
      DATA AL3(1,16)      /    0.6679118D0/
      DATA AL3(2,16)      /    0.6137472D0/
      DATA DL3(1,16)      /    1.1214313D0/
      DATA DL3(2,16)      /    1.0086488D0/
      DATA BETA3(0,16)    /   -8.8274650D0/
      DATA BETA3(1,16)    /   -8.0914150D0/
      DATA GSS3(16)       /    8.9646670D0/
      DATA GPP3(16)       /    9.9681640D0/
      DATA GSP3(16)       /    6.7859360D0/
      DATA GP23(16)       /    7.9702470D0/
      DATA HSP3(16)       /    4.0418360D0/
      DATA ACORE3(16)     /    2.2697060D0/
      DATA AGAUS3(1,16)   /   -0.3991910D0/
      DATA AGAUS3(2,16)   /   -0.0548990D0/
      DATA BGAUS3(1,16)   /    6.0006690D0/
      DATA BGAUS3(2,16)   /    6.0018450D0/
      DATA CGAUS3(1,16)   /    0.9621230D0/
      DATA CGAUS3(2,16)   /    1.5799440D0/
      DATA EEATM3(16)     / -183.4537395D0/
      DATA HFATM3(16)     /       66.400D0/
C
C     DATA FOR CHLORINE:
C
      DATA UCORE3(0,17)   / -100.6267470D0/
      DATA UCORE3(1,17)   /  -53.6143960D0/
      DATA EXPNT3(0,17)   /    2.2462100D0/
      DATA EXPNT3(1,17)   /    2.1510100D0/
      DATA EXPNT3(2,17)   /    1.0000000D0/
      DATA AL3(0,17)      /    0.5885190D0/
      DATA AL3(1,17)      /    0.6814522D0/
      DATA AL3(2,17)      /    0.3643694D0/
      DATA DL3(1,17)      /    0.9175856D0/
      DATA DL3(2,17)      /    0.7779230D0/
      DATA BETA3(0,17)    /  -27.5285600D0/
      DATA BETA3(1,17)    /  -11.5939220D0/
      DATA GSS3(17)       /   16.0136010D0/
      DATA GPP3(17)       /    7.5222150D0/
      DATA GSP3(17)       /    8.0481150D0/
      DATA GP23(17)       /    7.5041540D0/
      DATA HSP3(17)       /    3.4811530D0/
      DATA ACORE3(17)     /    2.5172960D0/
      DATA AGAUS3(1,17)   /   -0.1715910D0/
      DATA AGAUS3(2,17)   /   -0.0134580D0/
      DATA BGAUS3(1,17)   /    6.0008020D0/
      DATA BGAUS3(2,17)   /    1.9666180D0/
      DATA CGAUS3(1,17)   /    1.0875020D0/
      DATA CGAUS3(2,17)   /    2.2928910D0/
      DATA EEATM3(17)     / -315.1949480D0/
      DATA HFATM3(17)     /       28.990D0/
C
C     DATA FOR ZINC:
C
      DATA UCORE3(0,30)   /  -18.5321980D0/
      DATA UCORE3(1,30)   /  -11.0474090D0/
      DATA EXPNT3(0,30)   /    1.8199890D0/
      DATA EXPNT3(1,30)   /    1.5069220D0/
      DATA EXPNT3(2,30)   /    1.0000000D0/
      DATA AL3(0,30)      /    0.3556485D0/
      DATA AL3(1,30)      /    0.2375689D0/
      DATA AL3(2,30)      /    0.2661069D0/
      DATA DL3(1,30)      /    1.5005758D0/
      DATA DL3(2,30)      /    1.4077174D0/
      DATA BETA3(0,30)    /   -0.7155780D0/
      DATA BETA3(1,30)    /   -6.3518640D0/
      DATA GSS3(30)       /    9.6771960D0/
      DATA GPP3(30)       /    4.9801740D0/
      DATA GSP3(30)       /    7.7362040D0/
      DATA GP23(30)       /    4.6696560D0/
      DATA HSP3(30)       /    0.6004130D0/
      DATA ACORE3(30)     /    1.3501260D0/
      DATA AGAUS3(1,30)   /   -0.1112340D0/
      DATA AGAUS3(2,30)   /   -0.1323700D0/
      DATA BGAUS3(1,30)   /    6.0014780D0/
      DATA BGAUS3(2,30)   /    1.9958390D0/
      DATA CGAUS3(1,30)   /    1.5160320D0/
      DATA CGAUS3(2,30)   /    2.5196420D0/
      DATA EEATM3(30)     /  -27.3872000D0/
      DATA HFATM3(30)     /       31.170D0/
C
C     DATA FOR GALLIUM:
C
      DATA UCORE3(0,31)   /  -29.8555930D0/
      DATA UCORE3(1,31)   /  -21.8753710D0/
      DATA EXPNT3(0,31)   /    1.8470400D0/
      DATA EXPNT3(1,31)   /    0.8394110D0/
      DATA AL3(0,31)      /    0.3108620D0/
      DATA AL3(1,31)      /    0.5129360D0/
      DATA AL3(2,31)      /    0.1546208D0/
      DATA DL3(1,31)      /    0.9776692D0/
      DATA DL3(2,31)      /    2.5271534D0/
      DATA BETA3(0,31)    /   -4.9456180D0/
      DATA BETA3(1,31)    /   -0.4070530D0/
      DATA GSS3(31)       /    8.4585540D0/
      DATA GPP3(31)       /    5.0868550D0/
      DATA GSP3(31)       /    8.9256190D0/
      DATA GP23(31)       /    4.9830450D0/
      DATA HSP3(31)       /    2.0512600D0/
      DATA ACORE3(31)     /    1.6051150D0/
      DATA AGAUS3(1,31)   /   -0.5601790D0/
      DATA AGAUS3(2,31)   /   -0.2727310D0/
      DATA BGAUS3(1,31)   /    5.6232730D0/
      DATA BGAUS3(2,31)   /    1.9918430D0/
      DATA CGAUS3(1,31)   /    1.5317800D0/
      DATA CGAUS3(2,31)   /    2.1838640D0/
      DATA EEATM3(31)     /  -57.3280250D0/
      DATA HFATM3(31)     /       65.400D0/
C
C     DATA FOR GERMANIUM:
C
      DATA UCORE3(0,32)   /  -35.4671955D0/
      DATA UCORE3(1,32)   /  -31.5863583D0/
      DATA EXPNT3(0,32)   /    2.2373526D0/
      DATA EXPNT3(1,32)   /    1.5924319D0/
      DATA AL3(0,32)      /    0.1976098D0/
      DATA AL3(1,32)      /    0.3798182D0/
      DATA AL3(2,32)      /    0.3620669D0/
      DATA DL3(1,32)      /    1.1920304D0/
      DATA DL3(2,32)      /    1.3321263D0/
      DATA BETA3(0,32)    /   -5.3250024D0/
      DATA BETA3(1,32)    /   -2.2501567D0/
      DATA GSS3(32)       /    5.3769635D0/
      DATA GPP3(32)       /    7.6718647D0/
      DATA GSP3(32)       /   10.2095293D0/
      DATA GP23(32)       /    6.9242663D0/
      DATA HSP3(32)       /    1.3370204D0/
      DATA ACORE3(32)     /    1.9723370D0/
      DATA AGAUS3(1,32)   /    0.9631726D0/
      DATA AGAUS3(2,32)   /   -0.9593891D0/
      DATA BGAUS3(1,32)   /    6.0120134D0/
      DATA BGAUS3(2,32)   /    5.7491802D0/
      DATA CGAUS3(1,32)   /    2.1633655D0/
      DATA CGAUS3(2,32)   /    2.1693724D0/
      DATA EEATM3(32)     /  -84.0156006D0/
      DATA HFATM3(32)     /       89.500D0/
C
C     DATA FOR ARSENIC:
C
      DATA UCORE3(0,33)   /  -38.5074240D0/
      DATA UCORE3(1,33)   /  -35.1524150D0/
      DATA EXPNT3(0,33)   /    2.6361770D0/
      DATA EXPNT3(1,33)   /    1.7038890D0/
      DATA AL3(0,33)      /    0.3230063D0/
      DATA AL3(1,33)      /    0.5042239D0/
      DATA AL3(2,33)      /    0.2574219D0/
      DATA DL3(1,33)      /    0.9679655D0/
      DATA DL3(2,33)      /    1.2449874D0/
      DATA BETA3(0,33)    /   -8.2321650D0/
      DATA BETA3(1,33)    /   -5.0173860D0/
      DATA GSS3(33)       /    8.7890010D0/
      DATA GPP3(33)       /    8.2872500D0/
      DATA GSP3(33)       /    5.3979830D0/
      DATA GP23(33)       /    8.2103460D0/
      DATA HSP3(33)       /    1.9510340D0/
      DATA ACORE3(33)     /    1.7944770D0/
      DATA AGAUS3(1,33)   /   -0.4600950D0/
      DATA AGAUS3(2,33)   /   -0.0889960D0/
      DATA BGAUS3(1,33)   /    1.9831150D0/
      DATA BGAUS3(2,33)   /    1.9929440D0/
      DATA CGAUS3(1,33)   /    1.0867930D0/
      DATA CGAUS3(2,33)   /    2.1400580D0/
      DATA EEATM3(33)     / -122.6326140D0/
      DATA HFATM3(33)     /       72.300D0/
C
C     DATA FOR SELENIUM:
C
      DATA UCORE3(0,34)   /  -55.3781350D0/
      DATA UCORE3(1,34)   /  -49.8230760D0/
      DATA EXPNT3(0,34)   /    2.8280510D0/
      DATA EXPNT3(1,34)   /    1.7325360D0/
      DATA AL3(0,34)      /    0.2731566D0/
      DATA AL3(1,34)      /    0.7509697D0/
      DATA AL3(2,34)      /    0.5283737D0/
      DATA DL3(1,34)      /    0.8719813D0/
      DATA DL3(2,34)      /    1.2244019D0/
      DATA BETA3(0,34)    /   -6.1578220D0/
      DATA BETA3(1,34)    /   -5.4930390D0/
      DATA GSS3(34)       /    7.4325910D0/
      DATA GPP3(34)       /    9.5683260D0/
      DATA GSP3(34)       /   10.0604610D0/
      DATA GP23(34)       /    7.7242890D0/
      DATA HSP3(34)       /    4.0165580D0/
      DATA ACORE3(34)     /    3.0439570D0/
      DATA AGAUS3(1,34)   /    0.0478730D0/
      DATA AGAUS3(2,34)   /    0.1147200D0/
      DATA BGAUS3(1,34)   /    6.0074000D0/
      DATA BGAUS3(2,34)   /    6.0086720D0/
      DATA CGAUS3(1,34)   /    2.0817170D0/
      DATA CGAUS3(2,34)   /    1.5164230D0/
      DATA EEATM3(34)     / -192.7748115D0/
      DATA HFATM3(34)     /       54.300D0/
C
C     DATA FOR BROMINE:
C
      DATA UCORE3(0,35)   / -116.6193110D0/
      DATA UCORE3(1,35)   /  -74.2271290D0/
      DATA EXPNT3(0,35)   /    5.3484570D0/
      DATA EXPNT3(1,35)   /    2.1275900D0/
      DATA EXPNT3(2,35)   /    1.0000000D0/
      DATA AL3(0,35)      /    0.5859399D0/
      DATA AL3(1,35)      /    0.6755383D0/
      DATA AL3(2,35)      /    0.3823719D0/
      DATA DL3(1,35)      /    0.2759025D0/
      DATA DL3(2,35)      /    0.9970532D0/
      DATA BETA3(0,35)    /  -31.1713420D0/
      DATA BETA3(1,35)    /   -6.8140130D0/
      DATA GSS3(35)       /   15.9434250D0/
      DATA GPP3(35)       /    8.2827630D0/
      DATA GSP3(35)       /   16.0616800D0/
      DATA GP23(35)       /    7.8168490D0/
      DATA HSP3(35)       /    0.5788690D0/
      DATA ACORE3(35)     /    2.5118420D0/
      DATA AGAUS3(1,35)   /    0.9604580D0/
      DATA AGAUS3(2,35)   /   -0.9549160D0/
      DATA BGAUS3(1,35)   /    5.9765080D0/
      DATA BGAUS3(2,35)   /    5.9447030D0/
      DATA CGAUS3(1,35)   /    2.3216540D0/
      DATA CGAUS3(2,35)   /    2.3281420D0/
      DATA EEATM3(35)     / -352.5398970D0/
      DATA HFATM3(35)     /       26.740D0/
C
C     DATA FOR CADMIUM:
C
      DATA UCORE3(0,48)   /  -15.8285840D0/
      DATA UCORE3(1,48)   /    8.7497950D0/
      DATA EXPNT3(0,48)   /    1.6793510D0/
      DATA EXPNT3(1,48)   /    2.0664120D0/
      DATA AL3(0,48)      /    0.3383668D0/
      DATA AL3(1,48)      /    0.3570290D0/
      DATA AL3(2,48)      /    0.2820582D0/
      DATA DL3(1,48)      /    1.5982681D0/
      DATA DL3(2,48)      /    1.2432402D0/
      DATA BETA3(0,48)    /   -8.5819440D0/
      DATA BETA3(1,48)    /   -0.6010340D0/
      DATA GSS3(48)       /    9.2069600D0/
      DATA GPP3(48)       /    4.9481040D0/
      DATA GSP3(48)       /    8.2315390D0/
      DATA GP23(48)       /    4.6696560D0/
      DATA HSP3(48)       /    1.6562340D0/
      DATA ACORE3(48)     /    1.5253820D0/
      DATA EEATM3(48)     /  -22.4502080D0/
      DATA HFATM3(48)     /       26.720D0/
C
C     DATA FOR INDIUM:
C
      DATA UCORE3(0,49)   /  -26.1762050D0/
      DATA UCORE3(1,49)   /  -20.0058220D0/
      DATA EXPNT3(0,49)   /    2.0161160D0/
      DATA EXPNT3(1,49)   /    1.4453500D0/
      DATA AL3(0,49)      /    0.2409004D0/
      DATA AL3(1,49)      /    0.4532655D0/
      DATA AL3(2,49)      /    0.3689812D0/
      DATA DL3(1,49)      /    1.5766241D0/
      DATA DL3(2,49)      /    1.7774563D0/
      DATA BETA3(0,49)    /   -2.9933190D0/
      DATA BETA3(1,49)    /   -1.8289080D0/
      DATA GSS3(49)       /    6.5549000D0/
      DATA GPP3(49)       /    6.2992690D0/
      DATA GSP3(49)       /    8.2298730D0/
      DATA GP23(49)       /    4.9842110D0/
      DATA HSP3(49)       /    2.6314610D0/
      DATA ACORE3(49)     /    1.4183850D0/
      DATA AGAUS3(1,49)   /   -0.3431380D0/
      DATA AGAUS3(2,49)   /   -0.1095320D0/
      DATA BGAUS3(1,49)   /    1.9940340D0/
      DATA BGAUS3(2,49)   /    5.6832170D0/
      DATA CGAUS3(1,49)   /    1.6255160D0/
      DATA CGAUS3(2,49)   /    2.8670090D0/
      DATA EEATM3(49)     /  -51.9750470D0/
      DATA HFATM3(49)     /       58.000D0/
C
C     DATA FOR TIN:
C
      DATA UCORE3(0,50)   /  -34.5501920D0/
      DATA UCORE3(1,50)   /  -25.8944190D0/
      DATA EXPNT3(0,50)   /    2.3733280D0/
      DATA EXPNT3(1,50)   /    1.6382330D0/
      DATA AL3(0,50)      /    0.3744959D0/
      DATA AL3(1,50)      /    0.3218163D0/
      DATA AL3(2,50)      /    0.2832529D0/
      DATA DL3(1,50)      /    1.3120038D0/
      DATA DL3(2,50)      /    1.5681814D0/
      DATA BETA3(0,50)    /   -2.7858020D0/
      DATA BETA3(1,50)    /   -2.0059990D0/
      DATA GSS3(50)       /   10.1900330D0/
      DATA GPP3(50)       /    5.6738100D0/
      DATA GSP3(50)       /    7.2353270D0/
      DATA GP23(50)       /    5.1822140D0/
      DATA HSP3(50)       /    1.0331570D0/
      DATA ACORE3(50)     /    1.6996500D0/
      DATA AGAUS3(1,50)   /   -0.1503530D0/
      DATA AGAUS3(2,50)   /   -0.0444170D0/
      DATA BGAUS3(1,50)   /    6.0056940D0/
      DATA BGAUS3(2,50)   /    2.2573810D0/
      DATA CGAUS3(1,50)   /    1.7046420D0/
      DATA CGAUS3(2,50)   /    2.4698690D0/
      DATA EEATM3(50)     /  -78.8877790D0/
      DATA HFATM3(50)     /       72.200D0/
C
C     DATA FOR ANTIMONY:
C
      DATA UCORE3(0,51)   /  -56.4321960D0/
      DATA UCORE3(1,51)   /  -29.4349540D0/
      DATA EXPNT3(0,51)   /    2.3430390D0/
      DATA EXPNT3(1,51)   /    1.8999920D0/
      DATA AL3(0,51)      /    0.3395177D0/
      DATA AL3(1,51)      /    0.4589010D0/
      DATA AL3(2,51)      /    0.2423472D0/
      DATA DL3(1,51)      /    1.4091903D0/
      DATA DL3(2,51)      /    1.3521354D0/
      DATA BETA3(0,51)    /  -14.7942170D0/
      DATA BETA3(1,51)    /   -2.8179480D0/
      DATA GSS3(51)       /    9.2382770D0/
      DATA GPP3(51)       /    6.3500000D0/
      DATA GSP3(51)       /    5.2776800D0/
      DATA GP23(51)       /    6.2500000D0/
      DATA HSP3(51)       /    2.4244640D0/
      DATA ACORE3(51)     /    2.0343010D0/
      DATA AGAUS3(1,51)   /    3.0020280D0/
      DATA AGAUS3(2,51)   /   -0.0188920D0/
      DATA BGAUS3(1,51)   /    6.0053420D0/
      DATA BGAUS3(2,51)   /    6.0114780D0/
      DATA CGAUS3(1,51)   /    0.8530600D0/
      DATA CGAUS3(2,51)   /    2.7933110D0/
      DATA EEATM3(51)     / -148.9382890D0/
      DATA HFATM3(51)     /       63.200D0/
C
C     DATA FOR TELLURIUM:
C
      DATA UCORE3(0,52)   /  -44.9380360D0/
      DATA UCORE3(1,52)   /  -46.3140990D0/
      DATA EXPNT3(0,52)   /    4.1654920D0/
      DATA EXPNT3(1,52)   /    1.6475550D0/
      DATA AL3(0,52)      /    0.3768862D0/
      DATA AL3(1,52)      /    1.1960743D0/
      DATA AL3(2,52)      /    0.2184786D0/
      DATA DL3(1,52)      /    0.3484177D0/
      DATA DL3(2,52)      /    1.5593085D0/
      DATA BETA3(0,52)    /   -2.6651460D0/
      DATA BETA3(1,52)    /   -3.8954300D0/
      DATA GSS3(52)       /   10.2550730D0/
      DATA GPP3(52)       /    7.7775920D0/
      DATA GSP3(52)       /    8.1691450D0/
      DATA GP23(52)       /    7.7551210D0/
      DATA HSP3(52)       /    3.7724620D0/
      DATA ACORE3(52)     /    2.4850190D0/
      DATA AGAUS3(1,52)   /    0.0333910D0/
      DATA AGAUS3(2,52)   /   -1.9218670D0/
      DATA BGAUS3(1,52)   /    5.9563790D0/
      DATA BGAUS3(2,52)   /    4.9732190D0/
      DATA CGAUS3(1,52)   /    2.2775750D0/
      DATA CGAUS3(2,52)   /    0.5242430D0/
      DATA EEATM3(52)     / -168.0945925D0/
      DATA HFATM3(52)     /       47.000D0/
C
C     DATA FOR IODINE:
C
      DATA UCORE3(0,53)   /  -96.4540370D0/
      DATA UCORE3(1,53)   /  -61.0915820D0/
      DATA EXPNT3(0,53)   /    7.0010130D0/
      DATA EXPNT3(1,53)   /    2.4543540D0/
      DATA EXPNT3(2,53)   /    1.0000000D0/
      DATA AL3(0,53)      /    0.5009902D0/
      DATA AL3(1,53)      /    1.6699104D0/
      DATA AL3(2,53)      /    0.5153082D0/
      DATA DL3(1,53)      /    0.1581469D0/
      DATA DL3(2,53)      /    1.0467302D0/
      DATA BETA3(0,53)    /  -14.4942340D0/
      DATA BETA3(1,53)    /   -5.8947030D0/
      DATA GSS3(53)       /   13.6319430D0/
      DATA GPP3(53)       /    7.2883300D0/
      DATA GSP3(53)       /   14.9904060D0/
      DATA GP23(53)       /    5.9664070D0/
      DATA HSP3(53)       /    2.6300350D0/
      DATA ACORE3(53)     /    1.9901850D0/
      DATA AGAUS3(1,53)   /   -0.1314810D0/
      DATA AGAUS3(2,53)   /   -0.0368970D0/
      DATA BGAUS3(1,53)   /    5.2064170D0/
      DATA BGAUS3(2,53)   /    6.0101170D0/
      DATA CGAUS3(1,53)   /    1.7488240D0/
      DATA CGAUS3(2,53)   /    2.7103730D0/
      DATA EEATM3(53)     / -288.3160860D0/
      DATA HFATM3(53)     /       25.517D0/
C
C     DATA FOR MERCURY:
C
      DATA UCORE3(0,80)   /  -17.7622290D0/
      DATA UCORE3(1,80)   /  -18.3307510D0/
      DATA EXPNT3(0,80)   /    1.4768850D0/
      DATA EXPNT3(1,80)   /    2.4799510D0/
      DATA AL3(0,80)      /    0.2434664D0/
      DATA AL3(1,80)      /    0.4515472D0/
      DATA AL3(2,80)      /    0.2618394D0/
      DATA DL3(1,80)      /    1.2317811D0/
      DATA DL3(2,80)      /    1.2164033D0/
      DATA BETA3(0,80)    /   -3.1013650D0/
      DATA BETA3(1,80)    /   -3.4640310D0/
      DATA GSS3(80)       /    6.6247200D0/
      DATA GPP3(80)       /   14.7092830D0/
      DATA GSP3(80)       /   10.6392970D0/
      DATA GP23(80)       /   16.0007400D0/
      DATA HSP3(80)       /    2.0363110D0/
      DATA ACORE3(80)     /    1.5293770D0/
      DATA AGAUS3(1,80)   /    1.0827200D0/
      DATA AGAUS3(2,80)   /   -0.0965530D0/
      DATA BGAUS3(1,80)   /    6.4965980D0/
      DATA BGAUS3(2,80)   /    3.9262810D0/
      DATA CGAUS3(1,80)   /    1.1951460D0/
      DATA CGAUS3(2,80)   /    2.6271600D0/
      DATA EEATM3(80)     /  -28.8997380D0/
      DATA HFATM3(80)     /       14.690D0/
C
C     DATA FOR THALLIUM:
C
      DATA UCORE3(0,81)   /  -30.0531700D0/
      DATA UCORE3(1,81)   /  -26.9206370D0/
      DATA EXPNT3(0,81)   /    6.8679210D0/
      DATA EXPNT3(1,81)   /    1.9694450D0/
      DATA AL3(0,81)      /    0.3844326D0/
      DATA AL3(1,81)      /    2.5741815D0/
      DATA AL3(2,81)      /    0.2213264D0/
      DATA DL3(1,81)      /    0.0781362D0/
      DATA DL3(2,81)      /    1.5317110D0/
      DATA BETA3(0,81)    /   -1.0844950D0/
      DATA BETA3(1,81)    /   -7.9467990D0/
      DATA GSS3(81)       /   10.4604120D0/
      DATA GPP3(81)       /    4.9927850D0/
      DATA GSP3(81)       /   11.2238830D0/
      DATA GP23(81)       /    8.9627270D0/
      DATA HSP3(81)       /    2.5304060D0/
      DATA ACORE3(81)     /    1.3409510D0/
      DATA AGAUS3(1,81)   /   -1.3613990D0/
      DATA AGAUS3(2,81)   /   -0.0454010D0/
      DATA BGAUS3(1,81)   /    3.5572260D0/
      DATA BGAUS3(2,81)   /    2.3069950D0/
      DATA CGAUS3(1,81)   /    1.0928020D0/
      DATA CGAUS3(2,81)   /    2.9650290D0/
      DATA EEATM3(81)     /  -56.6492050D0/
      DATA HFATM3(81)     /       43.550D0/
C
C     DATA FOR LEAD:
C
      DATA UCORE3(0,82)   /  -30.3227560D0/
      DATA UCORE3(1,82)   /  -24.4258340D0/
      DATA EXPNT3(0,82)   /    3.1412890D0/
      DATA EXPNT3(1,82)   /    1.8924180D0/
      DATA AL3(0,82)      /    0.2576991D0/
      DATA AL3(1,82)      /    0.4527678D0/
      DATA AL3(2,82)      /    0.2150175D0/
      DATA DL3(1,82)      /    0.9866290D0/
      DATA DL3(2,82)      /    1.5940562D0/
      DATA BETA3(0,82)    /   -6.1260240D0/
      DATA BETA3(1,82)    /   -1.3954300D0/
      DATA GSS3(82)       /    7.0119920D0/
      DATA GPP3(82)       /    5.1837800D0/
      DATA GSP3(82)       /    6.7937820D0/
      DATA GP23(82)       /    5.0456510D0/
      DATA HSP3(82)       /    1.5663020D0/
      DATA ACORE3(82)     /    1.6200450D0/
      DATA AGAUS3(1,82)   /   -0.1225760D0/
      DATA AGAUS3(2,82)   /   -0.0566480D0/
      DATA BGAUS3(1,82)   /    6.0030620D0/
      DATA BGAUS3(2,82)   /    4.7437050D0/
      DATA CGAUS3(1,82)   /    1.9015970D0/
      DATA CGAUS3(2,82)   /    2.8618790D0/
      DATA EEATM3(82)     /  -73.4660775D0/
      DATA HFATM3(82)     /       46.620D0/
C
C     DATA FOR BISMUTH:
C
      DATA UCORE3(0,83)   /  -33.4959380D0/
      DATA UCORE3(1,83)   /  -35.5210260D0/
      DATA EXPNT3(0,83)   /    4.9164510D0/
      DATA EXPNT3(1,83)   /    1.9349350D0/
      DATA AL3(0,83)      /    0.1833693D0/
      DATA AL3(1,83)      /    0.6776013D0/
      DATA AL3(2,83)      /    0.2586520D0/
      DATA DL3(1,83)      /    0.2798609D0/
      DATA DL3(2,83)      /    1.5590294D0/
      DATA BETA3(0,83)    /   -5.6072830D0/
      DATA BETA3(1,83)    /   -5.8001520D0/
      DATA GSS3(83)       /    4.9894800D0/
      DATA GPP3(83)       /    8.6960070D0/
      DATA GSP3(83)       /    6.1033080D0/
      DATA GP23(83)       /    8.3354470D0/
      DATA HSP3(83)       /    0.5991220D0/
      DATA ACORE3(83)     /    1.8574310D0/
      DATA AGAUS3(1,83)   /    2.5816930D0/
      DATA AGAUS3(2,83)   /    0.0603200D0/
      DATA BGAUS3(1,83)   /    5.0940220D0/
      DATA BGAUS3(2,83)   /    6.0015380D0/
      DATA CGAUS3(1,83)   /    0.4997870D0/
      DATA CGAUS3(2,83)   /    2.4279700D0/
      DATA EEATM3(83)     / -109.2774910D0/
      DATA HFATM3(83)     /       50.100D0/
C
C     BARRIER HEIGHT (eV) FOR PEPTIDE TORSION:
C
!      data epepmx3 /7.1853D0/
!     modified after
!     O. Ludwig et al. J. Mol. Model. 1996,2,341-350
      data epepmx3 /9.8526D0/

C
C     RM1 SEMIEMPIRICAL PARAMETERS:
C     -----------------------------
C
C     DATA FOR Hydrogen (H)
C
      DATA UCORE5(0,1) /  -11.9606770D0/
      DATA EXPNT5(0,1) /    1.0826737D0/
      DATA BETA5(0,1)  /   -5.7654447D0/
      DATA AL5(0,1)    /    0.5138998D0/
      DATA GSS5(1)     /   13.9832130D0/
      DATA ACORE5(1)   /    3.0683595D0/
      DATA AGAUS5(1,1) /    0.1028888D0/
      DATA AGAUS5(2,1) /    0.0645745D0/
      DATA AGAUS5(3,1) /   -0.0356739D0/
      DATA AGAUS5(4,1) /    0.0000000D0/
      DATA BGAUS5(1,1) /    5.9017227D0/
      DATA BGAUS5(2,1) /    6.4178567D0/
      DATA BGAUS5(3,1) /    2.8047313D0/
      DATA BGAUS5(4,1) /    0.0000000D0/
      DATA CGAUS5(1,1) /    1.1750118D0/
      DATA CGAUS5(2,1) /    1.9384448D0/
      DATA CGAUS5(3,1) /    1.6365524D0/
      DATA CGAUS5(4,1) /    0.0000000D0/
      DATA EEATM5(1)   /  -11.9606770D0/
      DATA HFATM5(1)   /   52.1020000D0/


C
C     DATA FOR Carbon (C)
C
      DATA UCORE5(0,6) /  -51.7255603D0/
      DATA UCORE5(1,6) /  -39.4072894D0/
      DATA EXPNT5(0,6) /    1.8501880D0/
      DATA EXPNT5(1,6) /    1.7683009D0/
      DATA BETA5(0,6)  /  -15.4593243D0/
      DATA BETA5(1,6)  /   -8.2360864D0/
      DATA AL5(0,6)    /    0.4797179D0/
      DATA AL5(1,6)    /    0.5097516D0/
      DATA AL5(2,6)    /    0.6614863D0/
      DATA DL5(1,6)    /    0.7967571D0/
      DATA DL5(2,6)    /    0.6926111D0/
      DATA GSS5(6)     /   13.0531244D0/
      DATA GPP5(6)     /   10.9511374D0/
      DATA GSP5(6)     /   11.3347939D0/
      DATA GP25(6)     /    9.7239510D0/
      DATA HSP5(6)     /    1.5521513D0/
      DATA ACORE5(6)   /    2.7928208D0/
      DATA AGAUS5(1,6) /    0.0746227D0/
      DATA AGAUS5(2,6) /    0.0117705D0/
      DATA AGAUS5(3,6) /    0.0372066D0/
      DATA AGAUS5(4,6) /   -0.0027066D0/
      DATA BGAUS5(1,6) /    5.7392160D0/
      DATA BGAUS5(2,6) /    6.9240173D0/
      DATA BGAUS5(3,6) /    6.2615894D0/
      DATA BGAUS5(4,6) /    9.0000373D0/
      DATA CGAUS5(1,6) /    1.0439698D0/
      DATA CGAUS5(2,6) /    1.6615957D0/
      DATA CGAUS5(3,6) /    1.6315872D0/
      DATA CGAUS5(4,6) /    2.7955790D0/
      DATA EEATM5(6)   / -117.8673444D0/
      DATA HFATM5(6)   /  170.8900000D0/


C
C     DATA FOR Nitrogen (N)
C
      DATA UCORE5(0,7) /  -70.8512372D0/
      DATA UCORE5(1,7) /  -57.9773092D0/
      DATA EXPNT5(0,7) /    2.3744716D0/
      DATA EXPNT5(1,7) /    1.9781257D0/
      DATA BETA5(0,7)  /  -20.8712455D0/
      DATA BETA5(1,7)  /  -16.6717185D0/
      DATA AL5(0,7)    /    0.4809762D0/
      DATA AL5(1,7)    /    0.9706271D0/
      DATA AL5(2,7)    /    0.8023683D0/
      DATA DL5(1,7)    /    0.6495620D0/
      DATA DL5(2,7)    /    0.6191441D0/
      DATA GSS5(7)     /   13.0873623D0/
      DATA GPP5(7)     /   13.6992432D0/
      DATA GSP5(7)     /   13.2122683D0/
      DATA GP25(7)     /   11.9410395D0/
      DATA HSP5(7)     /    5.0000085D0/
      DATA ACORE5(7)   /    2.9642254D0/
      DATA AGAUS5(1,7) /    0.0607338D0/
      DATA AGAUS5(2,7) /    0.0243856D0/
      DATA AGAUS5(3,7) /   -0.0228343D0/
      DATA AGAUS5(4,7) /    0.0000000D0/
      DATA BGAUS5(1,7) /    4.5889295D0/
      DATA BGAUS5(2,7) /    4.6273052D0/
      DATA BGAUS5(3,7) /    2.0527466D0/
      DATA BGAUS5(4,7) /    0.0000000D0/
      DATA CGAUS5(1,7) /    1.3787388D0/
      DATA CGAUS5(2,7) /    2.0837070D0/
      DATA CGAUS5(3,7) /    1.8676382D0/
      DATA CGAUS5(4,7) /    0.0000000D0/
      DATA EEATM5(7)   / -205.0876419D0/
      DATA HFATM5(7)   /  113.0000000D0/


C
C     DATA FOR Oxygen (O)
C
      DATA UCORE5(0,8) /  -96.9494807D0/
      DATA UCORE5(1,8) /  -77.8909298D0/
      DATA EXPNT5(0,8) /    3.1793691D0/
      DATA EXPNT5(1,8) /    2.5536191D0/
      DATA BETA5(0,8)  /  -29.8510121D0/
      DATA BETA5(1,8)  /  -29.1510131D0/
      DATA AL5(0,8)    /    0.5146059D0/
      DATA AL5(1,8)    /    1.0065837D0/
      DATA AL5(2,8)    /    0.8953404D0/
      DATA DL5(1,8)    /    0.4886701D0/
      DATA DL5(2,8)    /    0.4796114D0/
      DATA GSS5(8)     /   14.0024279D0/
      DATA GPP5(8)     /   14.1451514D0/
      DATA GSP5(8)     /   14.9562504D0/
      DATA GP25(8)     /   12.7032550D0/
      DATA HSP5(8)     /    3.9321716D0/
      DATA ACORE5(8)   /    4.1719672D0/
      DATA AGAUS5(1,8) /    0.2309355D0/
      DATA AGAUS5(2,8) /    0.0585987D0/
      DATA AGAUS5(3,8) /    0.0000000D0/
      DATA AGAUS5(4,8) /    0.0000000D0/
      DATA BGAUS5(1,8) /    5.2182874D0/
      DATA BGAUS5(2,8) /    7.4293293D0/
      DATA BGAUS5(3,8) /    0.0000000D0/
      DATA BGAUS5(4,8) /    0.0000000D0/
      DATA CGAUS5(1,8) /    0.9036355D0/
      DATA CGAUS5(2,8) /    1.5175461D0/
      DATA CGAUS5(3,8) /    0.0000000D0/
      DATA CGAUS5(4,8) /    0.0000000D0/
      DATA EEATM5(8)   / -312.0403540D0/
      DATA HFATM5(8)   /   59.5590000D0/


C
C     DATA FOR Phosphorous (P)
C
      DATA UCORE5(0,15) /  -41.8153318D0/
      DATA UCORE5(1,15) /  -34.3834253D0/
      DATA EXPNT5(0,15) /    2.1224012D0/
      DATA EXPNT5(1,15) /    1.7432795D0/
      DATA BETA5(0,15)  /   -6.1351497D0/
      DATA BETA5(1,15)  /   -5.9444213D0/
      DATA AL5(0,15)    /    0.4072250D0/
      DATA AL5(1,15)    /    0.3932223D0/
      DATA AL5(2,15)    /    0.3123478D0/
      DATA DL5(1,15)    /    1.0106955D0/
      DATA DL5(2,15)    /    0.9598690D0/
      DATA GSS5(15)     /   11.0805926D0/
      DATA GPP5(15)     /    7.6041756D0/
      DATA GSP5(15)     /    5.6833920D0/
      DATA GP25(15)     /    7.4026518D0/
      DATA HSP5(15)     /    1.1618179D0/
      DATA ACORE5(15)   /    1.9099329D0/
      DATA AGAUS5(1,15) /   -0.4106347D0/
      DATA AGAUS5(2,15) /   -0.1629929D0/
      DATA AGAUS5(3,15) /   -0.0488712D0/
      DATA AGAUS5(4,15) /    0.0000000D0/
      DATA BGAUS5(1,15) /    6.0875283D0/
      DATA BGAUS5(2,15) /    7.0947260D0/
      DATA BGAUS5(3,15) /    8.9997931D0/
      DATA BGAUS5(4,15) /    0.0000000D0/
      DATA CGAUS5(1,15) /    1.3165026D0/
      DATA CGAUS5(2,15) /    1.9072132D0/
      DATA CGAUS5(3,15) /    2.6585778D0/
      DATA CGAUS5(4,15) /    0.0000000D0/
      DATA EEATM5(15)   / -123.1797789D0/
      DATA HFATM5(15)   /   75.5700000D0/


C
C     DATA FOR Sulfur (S)
C
      DATA UCORE5(0,16) /  -55.1677512D0/
      DATA UCORE5(1,16) /  -46.5293042D0/
      DATA EXPNT5(0,16) /    2.1334431D0/
      DATA EXPNT5(1,16) /    1.8746065D0/
      DATA BETA5(0,16)  /   -1.9591072D0/
      DATA BETA5(1,16)  /   -8.7743065D0/
      DATA AL5(0,16)    /    0.4589594D0/
      DATA AL5(1,16)    /    0.6930934D0/
      DATA AL5(2,16)    /    0.4959415D0/
      DATA DL5(1,16)    /    0.9936921D0/
      DATA DL5(2,16)    /    0.8926247D0/
      DATA GSS5(16)     /   12.4882841D0/
      DATA GPP5(16)     /    8.5230117D0/
      DATA GSP5(16)     /    8.5691057D0/
      DATA GP25(16)     /    7.6686330D0/
      DATA HSP5(16)     /    3.8897893D0/
      DATA ACORE5(16)   /    2.4401564D0/
      DATA AGAUS5(1,16) /   -0.7460106D0/
      DATA AGAUS5(2,16) /   -0.0651929D0/
      DATA AGAUS5(3,16) /   -0.0065598D0/
      DATA AGAUS5(4,16) /    0.0000000D0/
      DATA BGAUS5(1,16) /    4.8103800D0/
      DATA BGAUS5(2,16) /    7.2076086D0/
      DATA BGAUS5(3,16) /    9.0000018D0/
      DATA BGAUS5(4,16) /    0.0000000D0/
      DATA CGAUS5(1,16) /    0.5938013D0/
      DATA CGAUS5(2,16) /    1.2949201D0/
      DATA CGAUS5(3,16) /    1.8006015D0/
      DATA CGAUS5(4,16) /    0.0000000D0/
      DATA EEATM5(16)   / -185.3861382D0/
      DATA HFATM5(16)   /   66.4000000D0/


C
C     DATA FOR Fluorine (F)
C
      DATA UCORE5(0,9) / -134.1836959D0/
      DATA UCORE5(1,9) / -107.8466092D0/
      DATA EXPNT5(0,9) /    4.4033791D0/
      DATA EXPNT5(1,9) /    2.6484156D0/
      DATA BETA5(0,9)  /  -70.0000051D0/
      DATA BETA5(1,9)  /  -32.6798271D0/
      DATA AL5(0,9)    /    0.6145135D0/
      DATA AL5(1,9)    /    0.9225494D0/
      DATA AL5(2,9)    /    0.6236567D0/
      DATA DL5(1,9)    /    0.3488927D0/
      DATA DL5(2,9)    /    0.4624444D0/
      DATA GSS5(9)     /   16.7209132D0/
      DATA GPP5(9)     /   15.2258103D0/
      DATA GSP5(9)     /   16.7614263D0/
      DATA GP25(9)     /   14.8657868D0/
      DATA HSP5(9)     /    1.9976617D0/
      DATA ACORE5(9)   /    6.0000006D0/
      DATA AGAUS5(1,9) /    0.4030203D0/
      DATA AGAUS5(2,9) /    0.0708583D0/
      DATA AGAUS5(3,9) /    0.0000000D0/
      DATA AGAUS5(4,9) /    0.0000000D0/
      DATA BGAUS5(1,9) /    7.2044196D0/
      DATA BGAUS5(2,9) /    9.0000156D0/
      DATA BGAUS5(3,9) /    0.0000000D0/
      DATA BGAUS5(4,9) /    0.0000000D0/
      DATA CGAUS5(1,9) /    0.8165301D0/
      DATA CGAUS5(2,9) /    1.4380238D0/
      DATA CGAUS5(3,9) /    0.0000000D0/
      DATA CGAUS5(4,9) /    0.0000000D0/
      DATA EEATM5(9)   / -484.5957024D0/
      DATA HFATM5(9)   /   18.8900000D0/


C
C     DATA FOR Chloride (Cl)
C
      DATA UCORE5(0,17) / -118.4730692D0/
      DATA UCORE5(1,17) /  -76.3533034D0/
      DATA EXPNT5(0,17) /    3.8649107D0/
      DATA EXPNT5(1,17) /    1.8959314D0/
      DATA BETA5(0,17)  /  -19.9243043D0/
      DATA BETA5(1,17)  /  -11.5293520D0/
      DATA AL5(0,17)    /    0.5645068D0/
      DATA AL5(1,17)    /    0.7489737D0/
      DATA AL5(2,17)    /    0.7707320D0/
      DATA DL5(1,17)    /    0.4541788D0/
      DATA DL5(2,17)    /    0.8825847D0/
      DATA GSS5(17)     /   15.3602310D0/
      DATA GPP5(17)     /   12.5650264D0/
      DATA GSP5(17)     /   13.3067117D0/
      DATA GP25(17)     /    9.6639708D0/
      DATA HSP5(17)     /    1.7648990D0/
      DATA ACORE5(17)   /    3.6935883D0/
      DATA AGAUS5(1,17) /    0.1294711D0/
      DATA AGAUS5(2,17) /    0.0028890D0/
      DATA AGAUS5(3,17) /    0.0000000D0/
      DATA AGAUS5(4,17) /    0.0000000D0/
      DATA BGAUS5(1,17) /    2.9772442D0/
      DATA BGAUS5(2,17) /    7.0982759D0/
      DATA BGAUS5(3,17) /    0.0000000D0/
      DATA BGAUS5(4,17) /    0.0000000D0/
      DATA CGAUS5(1,17) /    1.4674978D0/
      DATA CGAUS5(2,17) /    2.5000272D0/
      DATA CGAUS5(3,17) /    0.0000000D0/
      DATA CGAUS5(4,17) /    0.0000000D0/
      DATA EEATM5(17)   / -382.4700938D0/
      DATA HFATM5(17)   /   28.9900000D0/


C
C     DATA FOR Bromide (Br)
C
      DATA UCORE5(0,35) / -113.4839818D0/
      DATA UCORE5(1,35) /  -76.1872002D0/
      DATA EXPNT5(0,35) /    5.7315721D0/
      DATA EXPNT5(1,35) /    2.0314758D0/
      DATA BETA5(0,35)  /   -1.3413984D0/
      DATA BETA5(1,35)  /   -8.2022599D0/
      DATA AL5(0,35)    /    0.6290199D0/
      DATA AL5(1,35)    /    1.3165755D0/
      DATA AL5(2,35)    /    0.5863476D0/
      DATA DL5(1,35)    /    0.2099005D0/
      DATA DL5(2,35)    /    1.0442262D0/
      DATA GSS5(35)     /   17.1156307D0/
      DATA GPP5(35)     /   10.7354629D0/
      DATA GSP5(35)     /   15.6241925D0/
      DATA GP25(35)     /    8.8605620D0/
      DATA HSP5(35)     /    2.2351276D0/
      DATA ACORE5(35)   /    2.8671053D0/
      DATA AGAUS5(1,35) /    0.9868994D0/
      DATA AGAUS5(2,35) /   -0.9273125D0/
      DATA AGAUS5(3,35) /    0.0000000D0/
      DATA AGAUS5(4,35) /    0.0000000D0/
      DATA BGAUS5(1,35) /    4.2848419D0/
      DATA BGAUS5(2,35) /    4.5400591D0/
      DATA BGAUS5(3,35) /    0.0000000D0/
      DATA BGAUS5(4,35) /    0.0000000D0/
      DATA CGAUS5(1,35) /    2.0001970D0/
      DATA CGAUS5(2,35) /    2.0161770D0/
      DATA CGAUS5(3,35) /    0.0000000D0/
      DATA CGAUS5(4,35) /    0.0000000D0/
      DATA EEATM5(35)   / -357.1164272D0/
      DATA HFATM5(35)   /   26.7400000D0/


C
C     DATA FOR Iodine (I)
C
      DATA UCORE5(0,53) /  -74.8999784D0/
      DATA UCORE5(1,53) /  -51.4102380D0/
      DATA EXPNT5(0,53) /    2.5300375D0/
      DATA EXPNT5(1,53) /    2.3173868D0/
      DATA BETA5(0,53)  /   -4.1931615D0/
      DATA BETA5(1,53)  /   -4.4003841D0/
      DATA AL5(0,53)    /    0.7350144D0/
      DATA AL5(1,53)    /    0.3717412D0/
      DATA AL5(2,53)    /    0.3512697D0/
      DATA DL5(1,53)    /    1.2963425D0/
      DATA DL5(2,53)    /    1.1085963D0/
      DATA GSS5(53)     /   19.9997413D0/
      DATA GPP5(53)     /    7.3048834D0/
      DATA GSP5(53)     /    7.6895767D0/
      DATA GP25(53)     /    6.8542461D0/
      DATA HSP5(53)     /    1.4160294D0/
      DATA ACORE5(53)   /    2.1415709D0/
      DATA AGAUS5(1,53) /   -0.0814772D0/
      DATA AGAUS5(2,53) /    0.0591499D0/
      DATA AGAUS5(3,53) /    0.0000000D0/
      DATA AGAUS5(4,53) /    0.0000000D0/
      DATA BGAUS5(1,53) /    1.5606507D0/
      DATA BGAUS5(2,53) /    5.7611127D0/
      DATA BGAUS5(3,53) /    0.0000000D0/
      DATA BGAUS5(4,53) /    0.0000000D0/
      DATA CGAUS5(1,53) /    2.0000206D0/
      DATA CGAUS5(2,53) /    2.2048880D0/
      DATA CGAUS5(3,53) /    0.0000000D0/
      DATA CGAUS5(4,53) /    0.0000000D0/
      DATA EEATM5(53)   / -248.4933241D0/
      DATA HFATM5(53)   /   25.5170000D0/

C
C     BARRIER HEIGHT (eV) FOR PEPTIDE TORSION:
C
      data epepmx5 /0.0000D0/

C
C     AM1/d-PhoT SEMIEMPIRICAL PARAMETERS:
C     ------------------------------------
C

C
C     DATA FOR Hydrogen (H)
C
      DATA UCORE6(0,1) /  -10.9346100D0/
      DATA EXPNT6(0,1) /    1.1438460D0/
      DATA BETA6(0,1)  /   -5.9111080D0/
      DATA AL6(0,1)    /    0.5048678D0/
      DATA GSS6(1)     /   13.7374530D0/
      DATA ACORE6(1)   /    2.8849150D0/
      DATA AGAUS6(1,1) /    0.1062380D0/
      DATA AGAUS6(2,1) /    0.0040430D0/
      DATA AGAUS6(3,1) /   -0.0028000D0/
      DATA AGAUS6(4,1) /    0.0000000D0/
      DATA BGAUS6(1,1) /    5.7352900D0/
      DATA BGAUS6(2,1) /    7.0801220D0/
      DATA BGAUS6(3,1) /    0.7399130D0/
      DATA BGAUS6(4,1) /    0.0000000D0/
      DATA CGAUS6(1,1) /    1.2614300D0/
      DATA CGAUS6(2,1) /    2.0840950D0/
      DATA CGAUS6(3,1) /    3.6494740D0/
      DATA CGAUS6(4,1) /    0.0000000D0/
      DATA EEATM6(1)   /  -10.9346100D0/
      DATA HFATM6(1)   /   52.1020000D0/


C
C     DATA FOR Carbon (C)
C
      DATA UCORE6(0,6) /  -52.0286580D0/
      DATA UCORE6(1,6) /  -39.6142390D0/
      DATA EXPNT6(0,6) /    1.8086650D0/
      DATA EXPNT6(1,6) /    1.6851160D0/
      DATA BETA6(0,6)  /  -15.7157830D0/
      DATA BETA6(1,6)  /   -7.7192830D0/
      DATA AL6(0,6)    /    0.4494671D0/
      DATA AL6(1,6)    /    0.6082946D0/
      DATA AL6(2,6)    /    0.6423492D0/
      DATA DL6(1,6)    /    0.8236736D0/
      DATA DL6(2,6)    /    0.7268015D0/
      DATA GSS6(6)     /   12.2300000D0/
      DATA GPP6(6)     /   11.0800000D0/
      DATA GSP6(6)     /   11.4700000D0/
      DATA GP26(6)     /    9.8400000D0/
      DATA HSP6(6)     /    2.4300000D0/
      DATA ACORE6(6)   /    2.6482740D0/
      DATA AGAUS6(1,6) /    0.0113550D0/
      DATA AGAUS6(2,6) /    0.0459240D0/
      DATA AGAUS6(3,6) /   -0.0200610D0/
      DATA AGAUS6(4,6) /   -0.0012600D0/
      DATA BGAUS6(1,6) /    5.0000000D0/
      DATA BGAUS6(2,6) /    5.0000000D0/
      DATA BGAUS6(3,6) /    5.0000000D0/
      DATA BGAUS6(4,6) /    5.0000000D0/
      DATA CGAUS6(1,6) /    1.6000000D0/
      DATA CGAUS6(2,6) /    1.8500000D0/
      DATA CGAUS6(3,6) /    2.0500000D0/
      DATA CGAUS6(4,6) /    2.6500000D0/
      DATA EEATM6(6)   / -120.8157940D0/
      DATA HFATM6(6)   /  170.8900000D0/


C
C     DATA FOR Nitrogen (N)
C
      DATA UCORE6(0,7) /  -71.8600000D0/
      DATA UCORE6(1,7) /  -57.1675810D0/
      DATA EXPNT6(0,7) /    2.3154100D0/
      DATA EXPNT6(1,7) /    2.1579400D0/
      DATA BETA6(0,7)  /  -20.2991100D0/
      DATA BETA6(1,7)  /  -18.2386660D0/
      DATA AL6(0,7)    /    0.4994487D0/
      DATA AL6(1,7)    /    0.7820840D0/
      DATA AL6(2,7)    /    0.7883498D0/
      DATA DL6(1,7)    /    0.6433247D0/
      DATA DL6(2,7)    /    0.5675528D0/
      DATA GSS6(7)     /   13.5900000D0/
      DATA GPP6(7)     /   12.9800000D0/
      DATA GSP6(7)     /   12.6600000D0/
      DATA GP26(7)     /   11.5900000D0/
      DATA HSP6(7)     /    3.1400000D0/
      DATA ACORE6(7)   /    2.9472860D0/
      DATA AGAUS6(1,7) /    0.0252510D0/
      DATA AGAUS6(2,7) /    0.0289530D0/
      DATA AGAUS6(3,7) /   -0.0058060D0/
      DATA AGAUS6(4,7) /    0.0000000D0/
      DATA BGAUS6(1,7) /    5.0000000D0/
      DATA BGAUS6(2,7) /    5.0000000D0/
      DATA BGAUS6(3,7) /    2.0000000D0/
      DATA BGAUS6(4,7) /    0.0000000D0/
      DATA CGAUS6(1,7) /    1.5000000D0/
      DATA CGAUS6(2,7) /    2.1000000D0/
      DATA CGAUS6(3,7) /    2.4000000D0/
      DATA CGAUS6(4,7) /    0.0000000D0/
      DATA EEATM6(7)   / -202.4077430D0/
      DATA HFATM6(7)   /  113.0000000D0/


C
C     DATA FOR Oxygen (O)
C
      DATA UCORE6(0,8) /  -96.7606760D0/
      DATA UCORE6(1,8) /  -78.7762030D0/
      DATA EXPNT6(0,8) /    3.0579650D0/
      DATA EXPNT6(1,8) /    2.5153320D0/
      DATA BETA6(0,8)  /  -29.4723060D0/
      DATA BETA6(1,8)  /  -28.5157850D0/
      DATA AL6(0,8)    /    0.5231427D0/
      DATA AL6(1,8)    /    1.0332983D0/
      DATA AL6(2,8)    /    0.8992541D0/
      DATA DL6(1,8)    /    0.5057732D0/
      DATA DL6(2,8)    /    0.4869118D0/
      DATA GSS6(8)     /   14.2347140D0/
      DATA GPP6(8)     /   14.4545300D0/
      DATA GSP6(8)     /   14.5394510D0/
      DATA GP26(8)     /   12.9422590D0/
      DATA HSP6(8)     /    4.3397050D0/
      DATA ACORE6(8)   /    4.4044170D0/
      DATA AGAUS6(1,8) /    0.2885260D0/
      DATA AGAUS6(2,8) /    0.0615860D0/
      DATA AGAUS6(3,8) /    0.0000000D0/
      DATA AGAUS6(4,8) /    0.0000000D0/
      DATA BGAUS6(1,8) /    4.8832650D0/
      DATA BGAUS6(2,8) /    4.4357910D0/
      DATA BGAUS6(3,8) /    0.0000000D0/
      DATA BGAUS6(4,8) /    0.0000000D0/
      DATA CGAUS6(1,8) /    0.8509100D0/
      DATA CGAUS6(2,8) /    1.3535810D0/
      DATA CGAUS6(3,8) /    0.0000000D0/
      DATA CGAUS6(4,8) /    0.0000000D0/
      DATA EEATM6(8)   / -318.5372435D0/
      DATA HFATM6(8)   /   59.5590000D0/


C
C     DATA FOR Sulfur (S)
C
      DATA UCORE6(0,16) /  -56.6940560D0/
      DATA UCORE6(1,16) /  -48.7170490D0/
      DATA EXPNT6(0,16) /    2.3665150D0/
      DATA EXPNT6(1,16) /    1.6672630D0/
      DATA BETA6(0,16)  /   -3.9205660D0/
      DATA BETA6(1,16)  /   -7.9052780D0/
      DATA AL6(0,16)    /    0.4331617D0/
      DATA AL6(1,16)    /    0.5907115D0/
      DATA AL6(2,16)    /    0.6454943D0/
      DATA DL6(1,16)    /    0.9004265D0/
      DATA DL6(2,16)    /    1.0036329D0/
      DATA GSS6(16)     /   11.7863290D0/
      DATA GPP6(16)     /   10.0393080D0/
      DATA GSP6(16)     /    8.6631270D0/
      DATA GP26(16)     /    7.7816880D0/
      DATA HSP6(16)     /    2.5321370D0/
      DATA ACORE6(16)   /    2.4616480D0/
      DATA AGAUS6(1,16) /   -0.5091950D0/
      DATA AGAUS6(2,16) /   -0.0118630D0/
      DATA AGAUS6(3,16) /    0.0123340D0/
      DATA AGAUS6(4,16) /    0.0000000D0/
      DATA BGAUS6(1,16) /    4.5936910D0/
      DATA BGAUS6(2,16) /    5.8657310D0/
      DATA BGAUS6(3,16) /   13.5573360D0/
      DATA BGAUS6(4,16) /    0.0000000D0/
      DATA CGAUS6(1,16) /    0.7706650D0/
      DATA CGAUS6(2,16) /    1.5033130D0/
      DATA CGAUS6(3,16) /    2.0091730D0/
      DATA CGAUS6(4,16) /    0.0000000D0/
      DATA EEATM6(16)   / -191.7321930D0/
      DATA HFATM6(16)   /   66.4000000D0/


C
C     DATA FOR Fluorine (F)
C
      DATA UCORE6(0,9) / -136.1055790D0/
      DATA UCORE6(1,9) / -104.8898850D0/
      DATA EXPNT6(0,9) /    3.7700820D0/
      DATA EXPNT6(1,9) /    2.4946700D0/
      DATA BETA6(0,9)  /  -69.5902770D0/
      DATA BETA6(1,9)  /  -27.9223600D0/
      DATA AL6(0,9)    /    0.6218302D0/
      DATA AL6(1,9)    /    1.2088792D0/
      DATA AL6(2,9)    /    0.9449355D0/
      DATA DL6(1,9)    /    0.4145203D0/
      DATA DL6(2,9)    /    0.4909446D0/
      DATA GSS6(9)     /   16.9200000D0/
      DATA GPP6(9)     /   16.7100000D0/
      DATA GSP6(9)     /   17.2500000D0/
      DATA GP26(9)     /   14.9100000D0/
      DATA HSP6(9)     /    4.8300000D0/
      DATA ACORE6(9)   /    5.5178000D0/
      DATA AGAUS6(1,9) /    0.2420790D0/
      DATA AGAUS6(2,9) /    0.0036070D0/
      DATA AGAUS6(3,9) /    0.0000000D0/
      DATA AGAUS6(4,9) /    0.0000000D0/
      DATA BGAUS6(1,9) /    4.8000000D0/
      DATA BGAUS6(2,9) /    4.6000000D0/
      DATA BGAUS6(3,9) /    0.0000000D0/
      DATA BGAUS6(4,9) /    0.0000000D0/
      DATA CGAUS6(1,9) /    0.9300000D0/
      DATA CGAUS6(2,9) /    1.6600000D0/
      DATA CGAUS6(3,9) /    0.0000000D0/
      DATA CGAUS6(4,9) /    0.0000000D0/
      DATA EEATM6(9)   / -482.2905830D0/
      DATA HFATM6(9)   /   18.8900000D0/


C
C     DATA FOR Chloride (Cl)
C
      DATA UCORE6(0,17) / -111.6139480D0/
      DATA UCORE6(1,17) /  -76.6401070D0/
      DATA EXPNT6(0,17) /    3.6313760D0/
      DATA EXPNT6(1,17) /    2.0767990D0/
      DATA BETA6(0,17)  /  -24.5946700D0/
      DATA BETA6(1,17)  /  -14.6372160D0/
      DATA AL6(0,17)    /    0.5523705D0/
      DATA AL6(1,17)    /    0.7693200D0/
      DATA AL6(2,17)    /    0.6133369D0/
      DATA DL6(1,17)    /    0.5406286D0/
      DATA DL6(2,17)    /    0.8057208D0/
      DATA GSS6(17)     /   15.0300000D0/
      DATA GPP6(17)     /   11.3000000D0/
      DATA GSP6(17)     /   13.1600000D0/
      DATA GP26(17)     /    9.9700000D0/
      DATA HSP6(17)     /    2.4200000D0/
      DATA ACORE6(17)   /    2.9193680D0/
      DATA AGAUS6(1,17) /    0.0942430D0/
      DATA AGAUS6(2,17) /    0.0271680D0/
      DATA AGAUS6(3,17) /    0.0000000D0/
      DATA AGAUS6(4,17) /    0.0000000D0/
      DATA BGAUS6(1,17) /    4.0000000D0/
      DATA BGAUS6(2,17) /    4.0000000D0/
      DATA BGAUS6(3,17) /    0.0000000D0/
      DATA BGAUS6(4,17) /    0.0000000D0/
      DATA CGAUS6(1,17) /    1.3000000D0/
      DATA CGAUS6(2,17) /    2.1000000D0/
      DATA CGAUS6(3,17) /    0.0000000D0/
      DATA CGAUS6(4,17) /    0.0000000D0/
      DATA EEATM6(17)   / -372.1984310D0/
      DATA HFATM6(17)   /   28.9900000D0/


C
C     DATA FOR Bromide (Br)
C
      DATA UCORE6(0,35) / -104.6560630D0/
      DATA UCORE6(1,35) /  -74.9300520D0/
      DATA EXPNT6(0,35) /    3.0641330D0/
      DATA EXPNT6(1,35) /    2.0383330D0/
      DATA BETA6(0,35)  /  -19.3998800D0/
      DATA BETA6(1,35)  /   -8.9571950D0/
      DATA AL6(0,35)    /    0.5526071D0/
      DATA AL6(1,35)    /    0.6024598D0/
      DATA AL6(2,35)    /    0.5307555D0/
      DATA DL6(1,35)    /    0.8458104D0/
      DATA DL6(2,35)    /    1.0407133D0/
      DATA GSS6(35)     /   15.0364395D0/
      DATA GPP6(35)     /   11.2763254D0/
      DATA GSP6(35)     /   13.0346824D0/
      DATA GP26(35)     /    9.8544255D0/
      DATA HSP6(35)     /    2.4558683D0/
      DATA ACORE6(35)   /    2.5765460D0/
      DATA AGAUS6(1,35) /    0.0666850D0/
      DATA AGAUS6(2,35) /    0.0255680D0/
      DATA AGAUS6(3,35) /    0.0000000D0/
      DATA AGAUS6(4,35) /    0.0000000D0/
      DATA BGAUS6(1,35) /    4.0000000D0/
      DATA BGAUS6(2,35) /    4.0000000D0/
      DATA BGAUS6(3,35) /    0.0000000D0/
      DATA BGAUS6(4,35) /    0.0000000D0/
      DATA CGAUS6(1,35) /    1.5000000D0/
      DATA CGAUS6(2,35) /    2.3000000D0/
      DATA CGAUS6(3,35) /    0.0000000D0/
      DATA CGAUS6(4,35) /    0.0000000D0/
      DATA EEATM6(35)   / -352.3142087D0/
      DATA HFATM6(35)   /   26.7400000D0/


C
C     DATA FOR Iodine (I)
C
      DATA UCORE6(0,53) / -103.5896630D0/
      DATA UCORE6(1,53) /  -74.4299970D0/
      DATA EXPNT6(0,53) /    2.1028580D0/
      DATA EXPNT6(1,53) /    2.1611530D0/
      DATA BETA6(0,53)  /   -8.4433270D0/
      DATA BETA6(1,53)  /   -6.3234050D0/
      DATA AL6(0,53)    /    0.5527544D0/
      DATA AL6(1,53)    /    0.4497523D0/
      DATA AL6(2,53)    /    0.4631775D0/
      DATA DL6(1,53)    /    1.4878778D0/
      DATA DL6(2,53)    /    1.1887388D0/
      DATA GSS6(53)     /   15.0404486D0/
      DATA GPP6(53)     /   11.1477837D0/
      DATA GSP6(53)     /   13.0565580D0/
      DATA GP26(53)     /    9.9140907D0/
      DATA HSP6(53)     /    2.4563820D0/
      DATA ACORE6(53)   /    2.2994240D0/
      DATA AGAUS6(1,53) /    0.0043610D0/
      DATA AGAUS6(2,53) /    0.0157060D0/
      DATA AGAUS6(3,53) /    0.0000000D0/
      DATA AGAUS6(4,53) /    0.0000000D0/
      DATA BGAUS6(1,53) /    2.3000000D0/
      DATA BGAUS6(2,53) /    3.0000000D0/
      DATA BGAUS6(3,53) /    0.0000000D0/
      DATA BGAUS6(4,53) /    0.0000000D0/
      DATA CGAUS6(1,53) /    1.8000000D0/
      DATA CGAUS6(2,53) /    2.2400000D0/
      DATA CGAUS6(3,53) /    0.0000000D0/
      DATA CGAUS6(4,53) /    0.0000000D0/
      DATA EEATM6(53)   / -346.8642856D0/
      DATA HFATM6(53)   /   25.5170000D0/

C
C     BARRIER HEIGHT (eV) FOR PEPTIDE TORSION:
C
      data epepmx6 /0.0000D0/


C
C     PM3/PDDG SEMIEMPIRICAL PARAMETERS:
C     ----------------------------
C
C     DATA FOR Hydrogen (H)
C
      DATA UCORE7(0,1) /  -12.8932720D0/
      DATA EXPNT7(0,1) /    0.9727860D0/
      DATA BETA7(0,1)  /   -6.1526540D0/
      DATA AL7(0,1)    /    0.5437048D0/
      DATA GSS7(1)     /   14.7942080D0/
      DATA ACORE7(1)   /    3.3816860D0/
      DATA AGAUS7(1,1) /    1.1222440D0/
      DATA AGAUS7(2,1) /   -1.0697370D0/
      DATA AGAUS7(3,1) /    0.0000000D0/
      DATA AGAUS7(4,1) /    0.0000000D0/
      DATA BGAUS7(1,1) /    4.7077900D0/
      DATA BGAUS7(2,1) /    5.8579950D0/
      DATA BGAUS7(3,1) /    0.0000000D0/
      DATA BGAUS7(4,1) /    0.0000000D0/
      DATA CGAUS7(1,1) /    1.5470990D0/
      DATA CGAUS7(2,1) /    1.5678930D0/
      DATA CGAUS7(3,1) /    0.0000000D0/
      DATA CGAUS7(4,1) /    0.0000000D0/
      DATA EEATM7(1)   /  -13.1205660D0/
      DATA PA7(1,1)     /    0.0571930D0/
      DATA PA7(2,1)     /   -0.0348230D0/
      DATA DA7(1,1)     /    0.6633950D0/
      DATA DA7(2,1)     /    1.0819010D0/
      DATA HFATM7(1)   /   52.1020000D0/


C
C     DATA FOR Carbon (C)
C
      DATA UCORE7(0,6) /  -48.2412410D0/
      DATA UCORE7(1,6) /  -36.4612560D0/
      DATA EXPNT7(0,6) /    1.5678640D0/
      DATA EXPNT7(1,6) /    1.8466590D0/
      DATA BETA7(0,6)  /  -11.9528180D0/
      DATA BETA7(1,6)  /   -9.9224110D0/
      DATA AL7(0,6)    /    0.4116394D0/
      DATA AL7(1,6)    /    0.5892976D0/
      DATA AL7(2,6)    /    0.7659493D0/
      DATA DL7(1,6)    /    0.8314131D0/
      DATA DL7(2,6)    /    0.6632220D0/
      DATA GSS7(6)     /   11.2007080D0/
      DATA GPP7(6)     /   10.7962920D0/
      DATA GSP7(6)     /   10.2650270D0/
      DATA GP27(6)     /    9.0425660D0/
      DATA HSP7(6)     /    2.2909800D0/
      DATA ACORE7(6)   /    2.7257720D0/
      DATA AGAUS7(1,6) /    0.0489060D0/
      DATA AGAUS7(2,6) /    0.0476970D0/
      DATA AGAUS7(3,6) /    0.0000000D0/
      DATA AGAUS7(4,6) /    0.0000000D0/
      DATA BGAUS7(1,6) /    5.7653400D0/
      DATA BGAUS7(2,6) /    5.9737210D0/
      DATA BGAUS7(3,6) /    0.0000000D0/
      DATA BGAUS7(4,6) /    0.0000000D0/
      DATA CGAUS7(1,6) /    1.6822320D0/
      DATA CGAUS7(2,6) /    0.8944060D0/
      DATA CGAUS7(3,6) /    0.0000000D0/
      DATA CGAUS7(4,6) /    0.0000000D0/
      DATA EEATM7(6)   / -113.4282420D0/
      DATA PA7(1,6)     /   -0.0007430D0/
      DATA PA7(2,6)     /    0.0009850D0/
      DATA DA7(1,6)     /    0.8369150D0/
      DATA DA7(2,6)     /    1.5852360D0/
      DATA HFATM7(6)   /  170.8900000D0/


C
C     DATA FOR Nitrogen (N)
C
      DATA UCORE7(0,7) /  -49.4545460D0/
      DATA UCORE7(1,7) /  -47.7574060D0/
      DATA EXPNT7(0,7) /    2.0358070D0/
      DATA EXPNT7(1,7) /    2.3243270D0/
      DATA BETA7(0,7)  /  -14.1172300D0/
      DATA BETA7(1,7)  /  -19.9385090D0/
      DATA AL7(0,7)    /    0.4375151D0/
      DATA AL7(1,7)    /    0.5044206D0/
      DATA AL7(2,7)    /    0.7388760D0/
      DATA DL7(1,7)    /    0.6548546D0/
      DATA DL7(2,7)    /    0.5269245D0/
      DATA GSS7(7)     /   11.9047870D0/
      DATA GPP7(7)     /   11.7546720D0/
      DATA GSP7(7)     /    7.3485650D0/
      DATA GP27(7)     /   10.8072770D0/
      DATA HSP7(7)     /    1.1367130D0/
      DATA ACORE7(7)   /    2.8491240D0/
      DATA AGAUS7(1,7) /    1.5133200D0/
      DATA AGAUS7(2,7) /   -1.5118920D0/
      DATA AGAUS7(3,7) /    0.0000000D0/
      DATA AGAUS7(4,7) /    0.0000000D0/
      DATA BGAUS7(1,7) /    5.9043940D0/
      DATA BGAUS7(2,7) /    6.0300140D0/
      DATA BGAUS7(3,7) /    0.0000000D0/
      DATA BGAUS7(4,7) /    0.0000000D0/
      DATA CGAUS7(1,7) /    1.7283760D0/
      DATA CGAUS7(2,7) /    1.7341080D0/
      DATA CGAUS7(3,7) /    0.0000000D0/
      DATA CGAUS7(4,7) /    0.0000000D0/
      DATA EEATM7(7)   / -158.4162050D0/
      DATA PA7(1,7)     /   -0.0031600D0/
      DATA PA7(2,7)     /    0.0125010D0/
      DATA DA7(1,7)     /    1.0041720D0/
      DATA DA7(2,7)     /    1.5163360D0/
      DATA HFATM7(7)   /  113.0000000D0/


C
C     DATA FOR Oxygen (O)
C
      DATA UCORE7(0,8) /  -87.4125050D0/
      DATA UCORE7(1,8) /  -72.1830700D0/
      DATA EXPNT7(0,8) /    3.8145650D0/
      DATA EXPNT7(1,8) /    2.3180110D0/
      DATA BETA7(0,8)  /  -44.8745530D0/
      DATA BETA7(1,8)  /  -24.6019390D0/
      DATA AL7(0,8)    /    0.5790430D0/
      DATA AL7(1,8)    /    0.5340362D0/
      DATA AL7(2,8)    /    0.8009091D0/
      DATA DL7(1,8)    /    0.4037411D0/
      DATA DL7(2,8)    /    0.5283602D0/
      DATA GSS7(8)     /   15.7557600D0/
      DATA GPP7(8)     /   13.6540160D0/
      DATA GSP7(8)     /   10.6211600D0/
      DATA GP27(8)     /   12.4060950D0/
      DATA HSP7(8)     /    0.5938830D0/
      DATA ACORE7(8)   /    3.2253090D0/
      DATA AGAUS7(1,8) /   -1.1384550D0/
      DATA AGAUS7(2,8) /    1.1460070D0/
      DATA AGAUS7(3,8) /    0.0000000D0/
      DATA AGAUS7(4,8) /    0.0000000D0/
      DATA BGAUS7(1,8) /    6.0000430D0/
      DATA BGAUS7(2,8) /    5.9634940D0/
      DATA BGAUS7(3,8) /    0.0000000D0/
      DATA BGAUS7(4,8) /    0.0000000D0/
      DATA CGAUS7(1,8) /    1.6223620D0/
      DATA CGAUS7(2,8) /    1.6147880D0/
      DATA CGAUS7(3,8) /    0.0000000D0/
      DATA CGAUS7(4,8) /    0.0000000D0/
      DATA EEATM7(8)   / -292.1887660D0/
      DATA PA7(1,8)     /   -0.0010000D0/
      DATA PA7(2,8)     /   -0.0015220D0/
      DATA DA7(1,8)     /    1.3606850D0/
      DATA DA7(2,8)     /    1.3664070D0/
      DATA HFATM7(8)   /   59.5590000D0/


C
C     DATA FOR Phosphorous (P)
C
      DATA UCORE7(0,15) /  -37.8821130D0/
      DATA UCORE7(1,15) /  -30.3129790D0/
      DATA EXPNT7(0,15) /    2.3958820D0/
      DATA EXPNT7(1,15) /    1.7422130D0/
      DATA BETA7(0,15)  /  -12.6762970D0/
      DATA BETA7(1,15)  /   -7.0933180D0/
      DATA AL7(0,15)    /    0.2867187D0/
      DATA AL7(1,15)    /    0.4758069D0/
      DATA AL7(2,15)    /    0.4135978D0/
      DATA DL7(1,15)    /    0.8939785D0/
      DATA DL7(2,15)    /    0.9604566D0/
      DATA GSS7(15)     /    7.8016150D0/
      DATA GPP7(15)     /    6.6184780D0/
      DATA GSP7(15)     /    5.1869490D0/
      DATA GP27(15)     /    6.0620020D0/
      DATA HSP7(15)     /    1.5428090D0/
      DATA ACORE7(15)   /    2.0052940D0/
      DATA AGAUS7(1,15) /   -0.3980550D0/
      DATA AGAUS7(2,15) /   -0.0796530D0/
      DATA AGAUS7(3,15) /    0.0000000D0/
      DATA AGAUS7(4,15) /    0.0000000D0/
      DATA BGAUS7(1,15) /    1.9972720D0/
      DATA BGAUS7(2,15) /    1.9983600D0/
      DATA BGAUS7(3,15) /    0.0000000D0/
      DATA BGAUS7(4,15) /    0.0000000D0/
      DATA CGAUS7(1,15) /    0.9500730D0/
      DATA CGAUS7(2,15) /    2.3369590D0/
      DATA CGAUS7(3,15) /    0.0000000D0/
      DATA CGAUS7(4,15) /    0.0000000D0/
      DATA EEATM7(15)   / -117.2128540D0/
      DATA PA7(1,15)     /    0.4627410D0/
      DATA PA7(2,15)     /   -0.0204440D0/
      DATA DA7(1,15)     /    0.7142960D0/
      DATA DA7(2,15)     /    2.0412090D0/
      DATA HFATM7(15)   /   75.5700000D0/


C
C     DATA FOR Sulfur (S)
C
      DATA UCORE7(0,16) /  -43.9063660D0/
      DATA UCORE7(1,16) /  -43.4613480D0/
      DATA EXPNT7(0,16) /    1.0120020D0/
      DATA EXPNT7(1,16) /    1.8769990D0/
      DATA BETA7(0,16)  /   -2.9539120D0/
      DATA BETA7(1,16)  /   -8.5077790D0/
      DATA AL7(0,16)    /    0.3294622D0/
      DATA AL7(1,16)    /    0.7025709D0/
      DATA AL7(2,16)    /    0.6628345D0/
      DATA DL7(1,16)    /    1.0069891D0/
      DATA DL7(2,16)    /    0.8914869D0/
      DATA GSS7(16)     /    8.9646670D0/
      DATA GPP7(16)     /    9.9681640D0/
      DATA GSP7(16)     /    6.7859360D0/
      DATA GP27(16)     /    7.9702470D0/
      DATA HSP7(16)     /    4.0418360D0/
      DATA ACORE7(16)   /    2.5397510D0/
      DATA AGAUS7(1,16) /   -0.3306920D0/
      DATA AGAUS7(2,16) /    0.0241710D0/
      DATA AGAUS7(3,16) /    0.0000000D0/
      DATA AGAUS7(4,16) /    0.0000000D0/
      DATA BGAUS7(1,16) /    6.0000000D0/
      DATA BGAUS7(2,16) /    6.0000000D0/
      DATA BGAUS7(3,16) /    0.0000000D0/
      DATA BGAUS7(4,16) /    0.0000000D0/
      DATA CGAUS7(1,16) /    0.8238370D0/
      DATA CGAUS7(2,16) /    2.0177560D0/
      DATA CGAUS7(3,16) /    0.0000000D0/
      DATA CGAUS7(4,16) /    0.0000000D0/
      DATA EEATM7(16)   / -166.3365540D0/
      DATA PA7(1,16)     /    0.1204340D0/
      DATA PA7(2,16)     /   -0.0026630D0/
      DATA DA7(1,16)     /    0.6728700D0/
      DATA DA7(2,16)     /    2.0323400D0/
      DATA HFATM7(16)   /   66.4000000D0/


C
C     DATA FOR Fluorine (F)
C
      DATA UCORE7(0,9) / -111.4004320D0/
      DATA UCORE7(1,9) / -106.3952640D0/
      DATA EXPNT7(0,9) /    5.5380330D0/
      DATA EXPNT7(1,9) /    2.5380660D0/
      DATA BETA7(0,9)  /  -50.9373010D0/
      DATA BETA7(1,9)  /  -31.6369760D0/
      DATA AL7(0,9)    /    0.3857650D0/
      DATA AL7(1,9)    /    0.7878568D0/
      DATA AL7(2,9)    /    0.6205004D0/
      DATA DL7(1,9)    /    0.2466015D0/
      DATA DL7(2,9)    /    0.4825504D0/
      DATA GSS7(9)     /   10.4966670D0/
      DATA GPP7(9)     /   14.8172560D0/
      DATA GSP7(9)     /   16.0736890D0/
      DATA GP27(9)     /   14.4183930D0/
      DATA HSP7(9)     /    0.7277630D0/
      DATA ACORE7(9)   /    3.2005710D0/
      DATA AGAUS7(1,9) /   -0.0080790D0/
      DATA AGAUS7(2,9) /   -0.0026590D0/
      DATA AGAUS7(3,9) /    0.0000000D0/
      DATA AGAUS7(4,9) /    0.0000000D0/
      DATA BGAUS7(1,9) /    5.9389690D0/
      DATA BGAUS7(2,9) /    5.9251050D0/
      DATA BGAUS7(3,9) /    0.0000000D0/
      DATA BGAUS7(4,9) /    0.0000000D0/
      DATA CGAUS7(1,9) /    1.8639490D0/
      DATA CGAUS7(2,9) /    2.3888640D0/
      DATA CGAUS7(3,9) /    0.0000000D0/
      DATA CGAUS7(4,9) /    0.0000000D0/
      DATA EEATM7(9)   / -442.4571330D0/
      DATA PA7(1,9)     /   -0.0128660D0/
      DATA PA7(2,9)     /    0.0073150D0/
      DATA DA7(1,9)     /    1.3056810D0/
      DATA DA7(2,9)     /    1.8425720D0/
      DATA HFATM7(9)   /   18.8900000D0/


C
C     DATA FOR Chloride (Cl)
C
      DATA UCORE7(0,17) /  -95.0944340D0/
      DATA UCORE7(1,17) /  -53.9216510D0/
      DATA EXPNT7(0,17) /    2.5482680D0/
      DATA EXPNT7(1,17) /    2.2846240D0/
      DATA BETA7(0,17)  /  -26.9131290D0/
      DATA BETA7(1,17)  /  -14.9911780D0/
      DATA AL7(0,17)    /    0.5885190D0/
      DATA AL7(1,17)    /    0.7182217D0/
      DATA AL7(2,17)    /    0.2174758D0/
      DATA DL7(1,17)    /    0.8275611D0/
      DATA DL7(2,17)    /    0.7324269D0/
      DATA GSS7(17)     /   16.0136010D0/
      DATA GPP7(17)     /    7.5222150D0/
      DATA GSP7(17)     /    8.0481150D0/
      DATA GP27(17)     /    7.5041540D0/
      DATA HSP7(17)     /    3.4811530D0/
      DATA ACORE7(17)   /    2.4976170D0/
      DATA AGAUS7(1,17) /   -0.1122220D0/
      DATA AGAUS7(2,17) /   -0.0130610D0/
      DATA AGAUS7(3,17) /    0.0000000D0/
      DATA AGAUS7(4,17) /    0.0000000D0/
      DATA BGAUS7(1,17) /    5.9637190D0/
      DATA BGAUS7(2,17) /    1.9995560D0/
      DATA BGAUS7(3,17) /    0.0000000D0/
      DATA BGAUS7(4,17) /    0.0000000D0/
      DATA CGAUS7(1,17) /    1.0277190D0/
      DATA CGAUS7(2,17) /    2.2863770D0/
      DATA CGAUS7(3,17) /    0.0000000D0/
      DATA CGAUS7(4,17) /    0.0000000D0/
      DATA EEATM7(17)   / -305.7152010D0/
      DATA PA7(1,17)     /   -0.0165520D0/
      DATA PA7(2,17)     /   -0.0166460D0/
      DATA DA7(1,17)     /    1.7276900D0/
      DATA DA7(2,17)     /    1.7846550D0/
      DATA HFATM7(17)   /   28.9900000D0/


C
C     DATA FOR Bromide (Br)
C
      DATA UCORE7(0,35) / -115.8419630D0/
      DATA UCORE7(1,35) /  -74.2051460D0/
      DATA EXPNT7(0,35) /    4.3450790D0/
      DATA EXPNT7(1,35) /    2.1909610D0/
      DATA BETA7(0,35)  /  -21.5380440D0/
      DATA BETA7(1,35)  /   -8.5247640D0/
      DATA AL7(0,35)    /    0.5859399D0/
      DATA AL7(1,35)    /    0.4778151D0/
      DATA AL7(2,35)    /    0.3904291D0/
      DATA DL7(1,35)    /    0.4738603D0/
      DATA DL7(2,35)    /    0.9682146D0/
      DATA GSS7(35)     /   15.9434250D0/
      DATA GPP7(35)     /    8.2827630D0/
      DATA GSP7(35)     /   16.0616800D0/
      DATA GP27(35)     /    7.8168490D0/
      DATA HSP7(35)     /    0.5788690D0/
      DATA ACORE7(35)   /    2.4246730D0/
      DATA AGAUS7(1,35) /    0.9613620D0/
      DATA AGAUS7(2,35) /   -0.9488340D0/
      DATA AGAUS7(3,35) /    0.0000000D0/
      DATA AGAUS7(4,35) /    0.0000000D0/
      DATA BGAUS7(1,35) /    6.0136000D0/
      DATA BGAUS7(2,35) /    5.9763290D0/
      DATA BGAUS7(3,35) /    0.0000000D0/
      DATA BGAUS7(4,35) /    0.0000000D0/
      DATA CGAUS7(1,35) /    2.3404450D0/
      DATA CGAUS7(2,35) /    2.3487450D0/
      DATA CGAUS7(3,35) /    0.0000000D0/
      DATA CGAUS7(4,35) /    0.0000000D0/
      DATA EEATM7(35)   / -351.0138870D0/
      DATA PA7(1,35)     /   -0.0137720D0/
      DATA PA7(2,35)     /    0.0088490D0/
      DATA DA7(1,35)     /    1.8520300D0/
      DATA DA7(2,35)     /    2.3389580D0/
      DATA HFATM7(35)   /   26.7400000D0/


C
C     DATA FOR Iodine (I)
C
      DATA UCORE7(0,53) /  -97.6641740D0/
      DATA UCORE7(1,53) /  -61.1671370D0/
      DATA EXPNT7(0,53) /    5.0628010D0/
      DATA EXPNT7(1,53) /    2.4177570D0/
      DATA BETA7(0,53)  /  -16.5926210D0/
      DATA BETA7(1,53)  /   -6.5998160D0/
      DATA AL7(0,53)    /    0.5009902D0/
      DATA AL7(1,53)    /    0.9393380D0/
      DATA AL7(2,53)    /    0.5103166D0/
      DATA DL7(1,53)    /    0.4072615D0/
      DATA DL7(2,53)    /    1.0625743D0/
      DATA GSS7(53)     /   13.6319430D0/
      DATA GPP7(53)     /    7.2883300D0/
      DATA GSP7(53)     /   14.9904060D0/
      DATA GP27(53)     /    5.9664070D0/
      DATA HSP7(53)     /    2.6300350D0/
      DATA ACORE7(53)   /    1.9781700D0/
      DATA AGAUS7(1,53) /   -0.1360030D0/
      DATA AGAUS7(2,53) /   -0.0372870D0/
      DATA AGAUS7(3,53) /    0.0000000D0/
      DATA AGAUS7(4,53) /    0.0000000D0/
      DATA BGAUS7(1,53) /    3.8529120D0/
      DATA BGAUS7(2,53) /    5.2292640D0/
      DATA BGAUS7(3,53) /    0.0000000D0/
      DATA BGAUS7(4,53) /    0.0000000D0/
      DATA CGAUS7(1,53) /    1.6974550D0/
      DATA CGAUS7(2,53) /    2.7686690D0/
      DATA CGAUS7(3,53) /    0.0000000D0/
      DATA CGAUS7(4,53) /    0.0000000D0/
      DATA EEATM7(53)   / -291.5378690D0/
      DATA PA7(1,53)     /    0.0129010D0/
      DATA PA7(2,53)     /   -0.0128250D0/
      DATA DA7(1,53)     /    1.9942990D0/
      DATA DA7(2,53)     /    2.2634170D0/
      DATA HFATM7(53)   /   25.5170000D0/

C
C     BARRIER HEIGHT (eV) FOR PEPTIDE TORSION:
C
      data epepmx7 /0.0000D0/

C
C
C     ASSIGN NONPARAMETRIC ELEMENTAL QUANTITIES.
C
C     ELEMENTAL SYMBOL:
C
      DATA SYMBOL
     .       /'XX','H ','HE','LI','BE','B ','C ','N ','O ','F ','NE',
     .             'NA','MG','AL','SI','P ','S ','CL','AR','K ','CA',
     .             'SC','TI','V ','CR','MN','FE','CO','NI','CU','ZN',
     .             'GA','GE','AS','SE','BR','KR','RB','SR','Y ','ZR',
     .             'NB','MO','TC','RU','RH','PD','AG','CD','IN','SN',
     .             'SB','TE','I ','XE','CS','BA','LA','CE','PR','ND',
     .             'PM','SM','EU','GD','TB','DY','HO','ER','TM','YB',
     .             'LU','HF','TA','W ','RE','OS','IR','PT','AU','HG',
     .             'TL','PB','BI'/

C     atomic masses
      data emass
     &     /0.0, 1.0079, 4.0026, 6.941, 9.01218, 10.81, 12.011,
     &     14.0067, 15.99994, 18.99840, 20.179, 22.9898, 24.305,
     &     26.98154, 28.0855, 30.97376, 32.06, 35.453, 39.948,
     &     39.0983, 40.08, 44.9559, 47.90, 50.9415, 51.996, 54.938,
     &     55.847, 58.9332, 58.71, 63.546, 65.38, 69.737, 72.59,
     &     74.9216, 78.96, 79.904, 83.80, 85.4678, 87.62, 88.9059,
     &     91.22, 92.9064, 95.94, 98.9062, 101.07, 102.9055, 106.4,
     &     107.868, 112.41, 114.82, 118.69, 121.75, 127.60, 126.9045,
     &     131.30, 132.9054, 137.33, 15*0.000, 178.49, 180.9479,
     &     183.850, 186.207, 190.20, 192.220, 195.090,
     &     196.9665, 200.590, 204.370, 207.200, 208.9804/

C
C     CORE NUCLEAR CHARGES:
C
      DATA ZCHG
     .      /0.0, 1.0, 2.0, 1.0, 2.0, 3.0, 4.0, 5.0, 6.0, 7.0, 0.0,
     .            1.0, 2.0, 3.0, 4.0, 5.0, 6.0, 7.0, 0.0, 1.0, 2.0,
     .            3.0, 4.0, 5.0, 6.0, 7.0, 8.0, 9.0,10.0,11.0, 2.0,
     .            3.0, 4.0, 5.0, 6.0, 7.0, 0.0, 1.0, 2.0, 3.0, 4.0,
     .            5.0, 6.0, 7.0, 8.0, 9.0,10.0,11.0, 2.0, 3.0, 4.0,
     .            5.0, 6.0, 7.0, 0.0,
     .            1.0, 2.0, 3.0, 4.0, 5.0, 6.0, 7.0, 8.0, 9.0,10.0,
     .            11.0,12.0,13.0,14.0,15.0,16.0,3.0, 4.0, 5.0, 6.0,
     .            7.0, 8.0, 9.0,10.0,11.0, 2.0, 3.0, 4.0, 5.0/

C
C     NUMBER OF VALENCE ATOMIC ORBITALS:
C     (K IS SPARKLE -- NO ORBITALS)
C
! 2007-06-08: put orbitals and 1 electron on Na (Ed's parameters) (GM-JT)
      DATA NATORB
     .       / 0,   1,   0,   4,   4,   4,   4,   4,   4,   4,   0,
     .              4,   4,   4,   4,   4,   4,   4,   0,   0,   4,
     .              4,   4,   4,   4,   4,   4,   4,   4,   4,   4,
     .              4,   4,   4,   4,   4,   0,   4,   4,   4,   4,
     .              4,   4,   4,   4,   4,   4,   4,   4,   4,   4,
     .              4,   4,   4,   0,
     .              4,   4,   4,   4,   4,   4,   4,   4,   4,   4,
     .              4,   4,   4,   4,   4,   4,   4,   4,   4,   4,
     .              4,   4,   4,   4,   4,   4,   4,   4,   4/

C
C     NUMBER OF VALENCE ELECTRONS:
C
      DATA NVELEC
     .       / 0,   1,   0,   1,   2,   3,   4,   5,   6,   7,   0,
     .              1,   2,   3,   4,   5,   6,   7,   0,   0,   2,
     .              3,   4,   5,   6,   7,   8,   9,  10,  11,   2,
     .              3,   4,   5,   6,   7,   0,   1,   2,   3,   4,
     .              5,   6,   7,   8,   9,  10,  11,   2,   3,   4,
     .              5,   6,   7,   0,
     .              1,   2,   3,   4,   5,   6,   7,   8,   9,  10,
     .             11,  12,  13,  14,  15,  16,   3,   4,   5,   6,
     .              7,   8,   9,  10,  11,   2,   3,   4,   5/
C
C     PRINCIPAL QUANTUM NUMBER:
C
      DATA NQUANT
     .       / 0,   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,   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,
     .              6,   6,   6,   6,   6,   6,   6,   6,   6,   6,
     .              6,   6,   6,   6,   6,   6,   6,   6,   6,   6,
     .              6,   6,   6,   6,   6,   6,   6,   6,   6/

C
C
C******************************************************************************
C
C     ASSIGN UNIT NUMBERS, FILENAMES, AND STATUS FOR FILES THAT MAY BE OPENED.
C     note that fname is the basename for the filename for parallel I/O
C     ext is the extension used for parallel I/O

C
C     A. FILES USED FOR PARALLEL I/O:
C     ------------------------------
C
C
C     A.1. FILES FOR THE MAIN NODE (MYID=0)
C     .    (so no EXT is needed):
C
C     MAIN INPUT FILE CONTAINING KEYWORDS, TITLE, COORDINATES, ETC.:
C
      DATA IUNIT(1) /37/
      DATA FNAME(1) /'divcon.in           '/
C      DATA FSTAT(1) /'OLD    '/
      DATA FSTAT(1) /'UNKNOWN'/
C
C     MAIN OUTPUT FILE WHICH SUMMARIZES INFORMATION ABOUT THE
C     CALCULATION:
C
C      DATA IUNIT(2) /8/
      DATA IUNIT(2) /22/
      DATA FNAME(2) /'divcon.out          '/
      DATA FSTAT(2) /'UNKNOWN'/
C
C     SCREEN OUTPUT WITH NO BUFFER (STANDARD ERROR):
C
      DATA IUNIT(3) /0/
C
C     RESTART FILE:
C
C      DATA IUNIT(4) /9/
      DATA IUNIT(4) /23/
      DATA FNAME(4) /'divcon.rst          '/
      DATA FSTAT(4) /'UNKNOWN'/
C
C     PDB FILE:
C
C      DATA IUNIT(5) /10/
      DATA IUNIT(5) /24/
      DATA FNAME(5) /'divcon.pdb          '/
      DATA FSTAT(5) /'UNKNOWN'/
C
C     TRAJECTORY FILE:
C
C      DATA IUNIT(6) /11/
      DATA IUNIT(6) /25/
      DATA FNAME(6) /'divcon.trj          '/
      DATA FSTAT(6) /'UNKNOWN'/
C     charge and trajectory files for MC runs
C
C     MC-trajectory file:
C
C      DATA IUNIT(7) /13/
      DATA IUNIT(7) /26/
      DATA FNAME(7) /'divcon.xyz          '/
      DATA FSTAT(7) /'UNKNOWN'/
C
C
C     charge file:
C
      DATA IUNIT(8) /38/
      DATA FNAME(8) /'divcon.ch           '/
      DATA FSTAT(8) /'UNKNOWN'/
C
C     density matrix:
C      data iunit(9) /15/
      data iunit(9) /27/
      data fname(9) /'divcon.dmx          '/
      data fstat(9) /'unknown'/
C
C     gradient
C      data iunit(10) /16/
      data iunit(10) /28/
      data fname(10) /'divcon.grd          '/
      data fstat(10) /'unknown'/
C
C
C     A.2. FILES FOR ALL OTHER NODES (> 0)
C     .    filenames are basenames
C     .    ext is the extension
C     .    note that fname and ext can only consist of letters,
C     .    no numbers are allowed (and ext shouldn't begin with a dot '.')
C
C     MAIN INPUT FILE CONTAINING KEYWORDS, TITLE, COORDINATES, ETC.:
C
C      DATA IUNIT(11) /7/
      DATA IUNIT(11) /37/
      DATA FNAME(11) /'divcon              '/
      DATA EXT(11)   /'in                  '/
C      DATA FSTAT(11) /'OLD    '/
      DATA FSTAT(11) /'UNKNOWN'/
C
C     MAIN OUTPUT FILE WHICH SUMMARIZES INFORMATION ABOUT THE
C     CALCULATION:
C
C      DATA IUNIT(12) /8/
      DATA IUNIT(12) /22/
      DATA FNAME(12) /'divcon              '/
      DATA EXT(12)   /'out                 '/
      DATA FSTAT(12) /'UNKNOWN'/
C
C     SCREEN OUTPUT WITH NO BUFFER (STANDARD ERROR):
C
      DATA IUNIT(13) /0/
C
C     RESTART FILE:
C
C      DATA IUNIT(14) /9/
      DATA IUNIT(14) /23/
      DATA FNAME(14) /'divcon              '/
      DATA EXT(14)   /'rst                 '/
      DATA FSTAT(14) /'UNKNOWN'/
C
C     PDB FILE:
C
C      DATA IUNIT(15) /10/
      DATA IUNIT(15) /24/
      DATA FNAME(15) /'divcon              '/
      DATA EXT(15)   /'pdb                 '/
      DATA FSTAT(15) /'UNKNOWN'/
C
C     TRAJECTORY FILE:
C
C      DATA IUNIT(16) /11/
      DATA IUNIT(16) /25/
      DATA FNAME(16) /'divcon              '/
      DATA EXT(16)   /'trj                 '/
      DATA FSTAT(16) /'UNKNOWN'/

C     charge and trajectory files for MC runs
C
C     MC-trajectory file:
C
C      DATA IUNIT(17) /13/
      DATA IUNIT(17) /26/
      DATA FNAME(17) /'divcon              '/
      DATA EXT(17)   /'xyz                 '/
      DATA FSTAT(17) /'UNKNOWN'/
C
C
C     charge file:
C
C      DATA IUNIT(18) /14/
      DATA IUNIT(18) /38/
      DATA FNAME(18) /'divcon              '/
      DATA EXT(18)   /'ch                  '/
      DATA FSTAT(18) /'UNKNOWN'/
C
C     density matrix:
C      data iunit(19) /15/
      data iunit(19) /27/
      data fname(19) /'divcon              '/
      data ext(19)   /'dmx                 '/
      data fstat(19) /'unknown'/

C     gradient
C      data iunit(20) /16/
      data iunit(20) /28/
      data fname(20) /'divcon              '/
      data ext(20)   /'grd                 '/
      data fstat(20) /'unknown'/

C
C     B. FILES FOR SERIAL I/O:
C     -----------------------
C
C     WHEN THESE FILES ARE USED IN MC RUNS, THE SHOULD BE COPIED TO
C     EVERY NODE WITH EXACTLY THE SAME NAME

C     LOG file for the Poisson-Boltzmann solver
C     (this setting is not dependent on 'myid' variable'
C      data iunit(21) /21/
      data iunit(21) /29/
      data fname(21) /'divcon.pb           '/
      data fstat(21) /'unknown'/

C     file with surface charges from PB solver (used with GUESS)
C      data iunit(22) /22/
      data iunit(22) /30/
      data fname(22) /'divcon.schg         '/
      data fstat(22) /'unknown'/

C     file with electrostatic potential map from PB solver
C      data iunit(23) /23/
      data iunit(22) /31/
      data fname(23) /'divcon.phi          '/
      data fstat(23) /'unknown'/

C     file with molecular surface in GRASP format from PB solver
C      data iunit(24) /24/
      data iunit(24) /32/
      data fname(24) /'divcon.srf          '/
      data fstat(24) /'unknown'/

C     diagnostic tool for bond orders
C      data iunit(25) /17/
      data iunit(25) /33/
      data fname(25) /'bcheck.dat          '/
      data fstat(25) /'old'/

C     external parameter file
C      data iunit(26) /18/
      data iunit(26) /34/
      data fname(26) /'EXTERNAL            '/
      data fstat(26) /'old'/

C     file with guess density matrix (matrices)
      data iunit(27) /39/
      data fname(27) /'guess.dmx           '/
      data fstat(27) /'old'/

C     file to save frozen eigenvectors
C      data iunit(28) /20/
      data iunit(28) /35/
      data fname(28) /'divcon.fdmx         '/
      data fstat(28) /'unknown'/
C
C
C******************************************************************************
C
C     CURRENT VERSION NUMBER OF PROGRAM:
C
      DATA VERSN /'99    '/
C
C******************************************************************************
C
C     data for the Monte Carlo calculations
C     drmc: maximum translation (positive, in calculation range [-rm/2,rm/2]
C     .     is taken
C     dangle: max. rotation of angle (positive) [here set to 10 deg]
C     nmc: number of MC steps
C     iseed: seed for random number generator
C

      data ratio /0.5D0/
      data boltzt /38.92175923/
      data tempmc /298.15/
      data drmc /1.00D-2/
      data dangle /0.174532925D0/
      data nmc /1/
      data iseed /0/
      data ntry /0/
      data naccpt /0/
      data nmove /0/
      data nsubmove /0/
      data nupdate /10/
      data nadjst /0/
      data nwrt /10/
      data eecrtmc /4.0D-6/
      data dencrtmc /5.0D-4/
      data iprec/3/
      data iensemb /0/
C     default pressure: 1 bar (=1.0E5 Pa)
C     press = psi*P(bar)*V(A^3) eV
C     psi = 1E5*1E-30/1.60219E-19 eV
      data press /6.241457D-7/
      data drboxmc /1.00D-3/
      data smarta /0.01/
      data smarta2 /0.0001/

C     data for /subpar/
      data core(1) /6.0E6/
      data core(2) /6.0E6/
      data core(3) /6.0E6/
      data overlap /0.0/
      data dcbuff1 /0.0/
      data dcbuff2 /0.0/
      data dgbuff1 /0.0/
      data dgbuff2 /0.0/
      data nigrid /0/
      data niclust /0/
      data ncores /0/
      data nigridlr /0/

C     energy decomposition stuff
      data noovrlp /.false./
      data onescf /.false./
      data setch /.false./
      data push0 /1000000.0/
      data nneighbor /0/

C     storage for minimized energies etc
      data nstepmc /1/

C     external parameters
      data extrn /.false./
      data notnamed /0/

C     ENERGY (eV) AND DENSITY MATRIX CONVERGENCE CRITERIA:
      data eecrt /1.0D-12/
      data dencrt /5.0D-4/

C     box-dimensions: initialize them to be big, so you won't
C     get an error message if you don't do a pbc calculation, but
C     still want to do grid-subsetting.
      data dbox(1) /9.0D9/
      data dbox(2) /9.0D9/
      data dbox(3) /9.0D9/

C     data for parallel processing with MPI
      data myid /0/
      data nproc /1/

C     logicals /logic/

      data pbc /.false./
      data prtsub /.false./
      data screen /.false./
      data direct /.false./
      data centrl /.false./
      data stand /.false./
      data fullscf /.false./
      data clust /.false./
      data autosub /.false./
      data resgr /.false./
      data mixgr /.false./
      data atgr /.false./
      data am1 /.false./
      data pm3 /.false./
      data mndo /.false./
      data rm1 /.false./
      data pm3pddg /.false./
      data xyzspace /.false./
      data xyzspc /.false./
      data resdue /.false./
      data cart /.false./
      data gradient /.false./
      data pme /.false./
      data mcsim /.false./
      data gridsub /.false./
      data submv /.false./
      data inter /.false./
      data recipintr /.false./
      data frozenmc /.false./
      data combsub /.false./
      data smartmc /.false./
      data cutbnd /.false./
      data cm1 /.false./
      data cm2 /.false./
      data handsub /.false./
      data pole /.false./
      data ionpot /.false./
      data wrtscr /.false./
      data wrtmc /.false./
      data rotat /.false./
      data rotat2 /.false./
      data zgen /.false./
      data guess /.false./
!     data ipolyn /.false./
      data fdmx /.false./
      data wrtedmx /.true./
      data pvec /.false./
      data scrf/.false./
      data solvcalc/.false./
      data last_scrf/.false./
      data pdb/.false./
      data scrfin /.false./
      data prtvec /.false./
      data dos /.false./

C     data for bpairs
      data bcut2 /0.0/
      data bcut /0.0/
	
C     minimum distance between atoms
      data rijmin /0.5/

C     data for PME
      data betapme /0.35/
      data betapme2 /0.1225/
      data nspline /maxkpme/
      data k1pme /maxkpme/
      data k2pme /maxkpme/
      data k3pme /maxkpme/
      data setbpme /.false./

C     data for timings
      data tfock /0.0/
      data tfockav /0.0/
      data tscf /0.0/
      data tscfav /0.0/
      data tvir /0.0/
      data tgrad /0.0/
      data tpmedir /0.0/
      data tpmerec /0.0/
      data ndiag /0/

#ifdef CUTREPUL_IS_ON
C     data for repulcut
      data cutrepul /9.99E15/
#endif

      data nsresfile /0/

C     data for frozdens
      data nfdiat /0/
      data nfdiag /0/

      data maxitscf /1000/

      data drad /1.5/
      data drad2 /2.25/

      data nprotat /0/

      data ndos /0/
      data nprvec /0/
      data nprsub /0/

      data pm3pif /.false./
      data pif /.false./
      data mais /.false./

      END