different performance of G98 in PC and SGI



 Hi folks:
 Recently I run a little expensive job in PC using
 G98W (Revision A.3) successfully.  However, the same
 job aborted due to disconvergence in SGI R12000
 machine G98 "Revision A.7" and the final output is
 Cycle 100  Pass 1  IDiag 1:
 Restarting incremental Fock formation.
 E=-0.630995259581775D+04 Delta-E=        7.732748886405
 DIIS: error= 1.66D+00 at cycle   1.
 RMSDP=3.82D-01 MaxDP=2.46D+01
 >>>>>>>>>> Convergence criterion not met.
 SCF Done:  E(RB+HF-LYP) =  -4608.89908223     A.U. after  101 cycles
             Convg  =    0.3824D+00             -V/T =  1.9877
             S**2   =   0.0000
 KE= 4.666224645423D+03 PE=-1.537682976781D+04 EE= 4.400652526566D+03
 Convergence failure -- run terminated.
 Error termination via Lnk1e in /usr/local/g98.a.7/g98/l502.exe.
 Job cpu time:  0 days  3 hours  4 minutes  5.3 seconds.
 File lengths (MBytes):  RWF=   19 Int=    0 D2E=    0 Chk=    1 Scr=    1
 A close look leads to a clue: the number of primitive
 gaussian functions are different!  See:
 In G98W:
   176 basis functions      476 primitive gaussians
    76 alpha electrons       76 beta electrons
 While in SGI:
   176 basis functions      494 primitive gaussians
    76 alpha electrons       76 beta electrons
 Does anybody know why? I am attching the input file in
 this mail in case you have interested to have a look.
 Thanks.
 Wen (qiuwen(-(at)-)hotmail.com)
 %Chk=Fe-Fetest2
 #p b3lyp/gen opt fmm scf(conver=6,maxcycle=100)
 Untitled-2
    0    1
 S 0   -2.883423    2.429337   -0.235535
 S 0    0.075821    3.123230    1.824768
 S 0    2.605881   -1.189072   -0.411575
 S 0   -0.370636   -1.860687   -2.446838
 Fe 0    0.579041   -0.593765   -0.949295
 Fe 0   -0.855713    1.852554    0.318558
 S 0    0.443680    1.564056   -1.460526
 S 0   -0.710983   -0.303284    0.836487
 H 0   -3.158340    1.920822   -1.448288
 H 0    1.036591    2.419907    2.447067
 H 0    3.158325   -0.217163    0.333694
 H 0   -0.392181   -3.123215   -1.988815
 fe 0
 tzv
 ****
 h s 0
 6-31g*
 ****
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