Ceilidh ... ECP problem

PC GAMESS/Firefly-related discussion club

ECP problem

Good day.
I have a next problem.
I try to calculate Ni2 and Ni3 molecule.
In case Ni2 I don't have problem, but in case of Ni3 I receive the next error message:
**** ERROR READING VARIABLE IZCORE CHECK COLUMN 15
1 ----- F POTENTIAL -----
....V....1....V....2....V....3....V....4....V....5....V....6....V....7....V....8

I not understand that reason of this. I copy the block of texts and change coordinates only. Could anybody help me to solve this problem.
Sincerely yours, Dmitry.

--------------------------------------
! Ni2.inp

$CONTRL SCFTYP=UHF DFTTYP=B3LYP RUNTYP=ENERGY MAXIT=150 ICHARG=0 ECP=READ
MULT=3 UNITS=ANGS EXETYP=RUN WIDE=.TRUE. $END
$SCF DIIS=.FALSE. SOSCF=.TRUE.
$END
$SYSTEM TIMLIM=7000 MEMORY=15000000 $END
$INTGRL NOPK=1 PACKAO=.TRUE. PKTHR=0.001 $END
$STATPT OPTTOL=0.0001 NSTEP=500 HSSEND=.TRUE. $END
$FORCE METHOD=NUMERIC VIBSIZ=0.003 NVIB=2 VIBANL=.TRUE. $END
$GUESS GUESS=HUCKEL $END
$ECP
NI GEN 10 3
1 ----- F POTENTIAL -----
0.00000000 2 1.00000000
2 ----- S-F POTENTIAL -----
317.68227200 2 26.74000000
58.25539100 2 11.86000000
2 ----- P-F POTENTIAL -----
252.47436600 2 28.80000000
36.08150300 2 11.79000000
2 ----- D-F POTENTIAL -----
-18.52295500 2 33.70000000
-4.55766800 2 11.66000000
NI GEN 10 3
1 ----- F POTENTIAL -----
0.00000000 2 1.00000000
2 ----- S-F POTENTIAL -----
317.68227200 2 26.74000000
58.25539100 2 11.86000000
2 ----- P-F POTENTIAL -----
252.47436600 2 28.80000000
36.08150300 2 11.79000000
2 ----- D-F POTENTIAL -----
-18.52295500 2 33.70000000
-4.55766800 2 11.66000000
$END
$DATA
Ni-Ni-Ni-60
C1
NI 28.0 -0.5393176099 0.9341255018 0.0000000000
S 3
1 23.45799100 0.3454240000
2 14.86939200 -0.5950120000
3 8.054154000 -0.7248490000
S 1
1 2.319824000 1.000000000
S 1
1 0.9234620000 1.000000000
S 1
1 0.1099550000 1.000000000
S 1
1 0.4013400000E-01 1.000000000
S 1
1 0.1000000000E-01 1.000000000
P 2
1 78.03878000 0.2700800000E-01
2 14.77444000 -1.012081000
P 2
1 6.151352000 0.2021950000
2 2.496421000 0.8339200000
P 1
1 0.8667020000 1.000000000
P 1
1 0.1264990000 1.000000000
P 1
1 0.3178400000E-01 1.000000000
D 4
1 40.78904800 0.3842500000E-01
2 12.34760100 0.1914980000
3 4.207049000 0.4430750000
4 1.375413000 0.5612160000
D 1
1 0.3761470000 1.000000000
D 1
1 0.9000000000E-01 1.000000000
F 1
1 2.400000000 1.000000000

NI 28.0 -0.5393176099 -0.9341255018 0.0000000000
S 3
1 23.45799100 0.3454240000
2 14.86939200 -0.5950120000
3 8.054154000 -0.7248490000
S 1
1 2.319824000 1.000000000
S 1
1 0.9234620000 1.000000000
S 1
1 0.1099550000 1.000000000
S 1
1 0.4013400000E-01 1.000000000
S 1
1 0.1000000000E-01 1.000000000
P 2
1 78.03878000 0.2700800000E-01
2 14.77444000 -1.012081000
P 2
1 6.151352000 0.2021950000
2 2.496421000 0.8339200000
P 1
1 0.8667020000 1.000000000
P 1
1 0.1264990000 1.000000000
P 1
1 0.3178400000E-01 1.000000000
D 4
1 40.78904800 0.3842500000E-01
2 12.34760100 0.1914980000
3 4.207049000 0.4430750000
4 1.375413000 0.5612160000
D 1
1 0.3761470000 1.000000000
D 1
1 0.9000000000E-01 1.000000000
F 1
1 2.400000000 1.000000000
$END

---------------------
! Ni3.inp

$CONTRL SCFTYP=UHF DFTTYP=B3LYP RUNTYP=ENERGY MAXIT=150 ICHARG=0 ECP=READ
MULT=3 UNITS=ANGS EXETYP=RUN WIDE=.TRUE. $END
$SCF DIIS=.FALSE. SOSCF=.TRUE.
$END
$SYSTEM TIMLIM=7000 MEMORY=15000000 $END
$INTGRL NOPK=1 PACKAO=.TRUE. PKTHR=0.001 $END
$STATPT OPTTOL=0.0001 NSTEP=500 HSSEND=.TRUE. $END
$FORCE METHOD=NUMERIC VIBSIZ=0.003 NVIB=2 VIBANL=.TRUE. $END
$GUESS GUESS=HUCKEL $END
$ECP
NI GEN 10 3
1 ----- F POTENTIAL -----
0.00000000 2 1.00000000
2 ----- S-F POTENTIAL -----
317.68227200 2 26.74000000
58.25539100 2 11.86000000
2 ----- P-F POTENTIAL -----
252.47436600 2 28.80000000
36.08150300 2 11.79000000
2 ----- D-F POTENTIAL -----
-18.52295500 2 33.70000000
-4.55766800 2 11.66000000
NI GEN 10 3
1 ----- F POTENTIAL -----
0.00000000 2 1.00000000
2 ----- S-F POTENTIAL -----
317.68227200 2 26.74000000
58.25539100 2 11.86000000
2 ----- P-F POTENTIAL -----
252.47436600 2 28.80000000
36.08150300 2 11.79000000
2 ----- D-F POTENTIAL -----
-18.52295500 2 33.70000000
-4.55766800 2 11.66000000
NI GEN 10 3
1 ----- F POTENTIAL -----
0.00000000 2 1.00000000
2 ----- S-F POTENTIAL -----
317.68227200 2 26.74000000
58.25539100 2 11.86000000
2 ----- P-F POTENTIAL -----
252.47436600 2 28.80000000
36.08150300 2 11.79000000
2 ----- D-F POTENTIAL -----
-18.52295500 2 33.70000000
-4.55766800 2 11.66000000
$END
$DATA
Ni-Ni-Ni-60
C1
NI 28.0 -0.5393176099 0.9341255018 0.0000000000
S 3
1 23.45799100 0.3454240000
2 14.86939200 -0.5950120000
3 8.054154000 -0.7248490000
S 1
1 2.319824000 1.000000000
S 1
1 0.9234620000 1.000000000
S 1
1 0.1099550000 1.000000000
S 1
1 0.4013400000E-01 1.000000000
S 1
1 0.1000000000E-01 1.000000000
P 2
1 78.03878000 0.2700800000E-01
2 14.77444000 -1.012081000
P 2
1 6.151352000 0.2021950000
2 2.496421000 0.8339200000
P 1
1 0.8667020000 1.000000000
P 1
1 0.1264990000 1.000000000
P 1
1 0.3178400000E-01 1.000000000
D 4
1 40.78904800 0.3842500000E-01
2 12.34760100 0.1914980000
3 4.207049000 0.4430750000
4 1.375413000 0.5612160000
D 1
1 0.3761470000 1.000000000
D 1
1 0.9000000000E-01 1.000000000
F 1
1 2.400000000 1.000000000

NI 28.0 1.0786352199 0.0000000000 0.0000000000
S 3
1 23.45799100 0.3454240000
2 14.86939200 -0.5950120000
3 8.054154000 -0.7248490000
S 1
1 2.319824000 1.000000000
S 1
1 0.9234620000 1.000000000
S 1
1 0.1099550000 1.000000000
S 1
1 0.4013400000E-01 1.000000000
S 1
1 0.1000000000E-01 1.000000000
P 2
1 78.03878000 0.2700800000E-01
2 14.77444000 -1.012081000
P 2
1 6.151352000 0.2021950000
2 2.496421000 0.8339200000
P 1
1 0.8667020000 1.000000000
P 1
1 0.1264990000 1.000000000
P 1
1 0.3178400000E-01 1.000000000
D 4
1 40.78904800 0.3842500000E-01
2 12.34760100 0.1914980000
3 4.207049000 0.4430750000
4 1.375413000 0.5612160000
D 1
1 0.3761470000 1.000000000
D 1
1 0.9000000000E-01 1.000000000
F 1
1 2.400000000 1.000000000
$END

Tue May 12 '09

This message read 2197 times