Firefly and PC GAMESS-related discussion club

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ganymede
ganymede1314520@gmail.com

????????Orca ?-74.8172452542
??????Gaussian ?-74.8172452542
???????NWchem ?-74.8172452542
??????? Qchem ?-74.8172452542
???????Molcas ?-74.8172452542
???????UTchem ?-74.8172452542
????????PSI3 ?-74.8172452542

all the aboving programs predict -74.8172452542 Ha except Firefly and Gamess(US), why these differences happened ?

PS: my Firefly input file:

$CONTRL SCFTYP=UHF RUNTYP=ENERGY MPLEVL=0 MAXIT=200 MULT=3 D5=1
????INTTYP=HONDO ITOL=26 ICUT=30 GENCON=.TRUE. $END
$SYSTEM TIMLIM=525600 MEMORY=1000000 $END
! $BASIS GBASIS=MINI $END
! $MP2 NCORE=0 $END
$SCF DIRSCF=.TRUE. FDIFF=.FALSE. $END
$DATA
Title
OH

O ??8.0 ??0.00000 ??0.00000 ??0.00000
S 12
?1 ?36120.6397268736 ???.0000474630
?2 ??413.8412505244 ???.0003661616
?3 ??232.1914276079 ???.0019422902
?4 ??348.9112588503 ???.0080182609
?5 ??113.6888260778 ???.0292150858
?6 ???0.8253120574 ???.0837812315
?7 ???5.6997591621 ???.2381515912
?8 ???6.3470520684 ???.3052735764
?9 ???2.5233160573 ??-2.2760472586
?0 ???0.9933408224 ???.8444209743
?1 ???0.3816471925 ??-0.7734121113
?2 ???0.1409903227 ??-0.8478688061
S 11
?1 ?36120.6397268736 ??-0.0000575715
?2 ??413.8412505244 ??-0.0004561854
?3 ??232.1914276079 ??-0.0023226972
?4 ??348.9112588503 ??-0.0100655581
?5 ??113.6888260778 ??-0.0336863732
?6 ???0.8253120574 ??-0.1039505395
?7 ???5.6997591621 ??-0.2389001460
?8 ???6.3470520684 ??-0.4136661737
?9 ???2.5233160573 ???.7737045696
?0 ???0.9933408224 ??-0.6098116431
?1 ???0.3816471925 ??-0.8906113709
S 10
?1 ?36120.6397268736 ??-0.0000701523
?2 ??413.8412505244 ??-0.0005506875
?3 ??232.1914276079 ??-0.0028351355
?4 ??348.9112588503 ??-0.0119995156
?5 ??113.6888260778 ??-0.0401411313
?6 ???0.8253120574 ??-0.1166020454
?7 ???5.6997591621 ??-0.2441901310
?8 ???6.3470520684 ??-0.3732753416
?9 ???2.5233160573 ???.6722943628
?0 ???0.9933408224 ???.6301932484
S 9
?1 ?36120.6397268736 ???.0001742035
?2 ??413.8412505244 ???.0013510423
?3 ??232.1914276079 ???.0070366117
?4 ??348.9112588503 ???.0287238761
?5 ??113.6888260778 ???.0946993816
?6 ???0.8253120574 ???.2399638196
?7 ???5.6997591621 ???.4062009411
?8 ???6.3470520684 ???.3181341885
?9 ???2.5233160573 ???.0587438913
P 8
?1 ??113.6888260778 ??-0.0018537723
?2 ???0.8253120574 ??-0.0174425365
?3 ???5.6997591621 ??-0.0335689679
?4 ???6.3470520684 ??-0.3148417412
?5 ???2.5233160573 ??-0.1703705582
?6 ???0.9933408224 ???.1319732046
?7 ???0.3816471925 ??-0.6896145271
?8 ???0.1409903227 ??-0.6523051627
P 7
?1 ??113.6888260778 ??-0.0029954601
?2 ???0.8253120574 ??-0.0194669060
?3 ???5.6997591621 ??-0.0517481422
?4 ???6.3470520684 ??-0.3418109311
?5 ???2.5233160573 ??-0.4501567325
?6 ???0.9933408224 ???.9264933039
?7 ???0.3816471925 ???.3311766962
P 6
?1 ??113.6888260778 ???.0043308722
?2 ???0.8253120574 ???.0196938443
?3 ???5.6997591621 ???.0691943918
?4 ???6.3470520684 ???.3032807924
?5 ???2.5233160573 ???.6317200996
?6 ???0.9933408224 ???.0969371613
D 4
?1 ???6.3470520684 ??-0.1409351508
?2 ???2.5233160573 ??-0.6418873358
?3 ???0.9933408224 ???.4437639625
?4 ???0.3816471925 ???.7008478169
D 3
?1 ???6.3470520684 ???.1077344220
?2 ???2.5233160573 ???.5762714245
?3 ???0.9933408224 ???.4398161342
F 2
?1 ???2.5233160573 ???.4898974717
?2 ???0.9933408224 ???.6182348455

$END