ni2.rcg_out
Information on the execution of TT-RCG
Information sections, not part of the actual file ni2.rcg_out
ECHO: 10 0 0 14 2 4 1 1 SHELL03000000 SPIN03000
000 INTER8
NLEVELS= 0 ELEVELS= -1.0000000 IBUTLER= 14 IUMIN= 2 IUMAX= 4 IRNQ= 1 IRXQ= 1 NISUBC= 8
IQUAD= 0 3 0 0 0 0 0 0
ISPIN= 0 3 0 0 0 0 0 0
IORBIT= 0 0 0 0 0 0 0 0
F
ci state 1
ci state 2
limitwasgiven F
limit state 1 conf 1 0-99 conf 2 0-99 conf 3 0-99 conf 4 0-99
conf 5 0-99 conf 6 0-99 conf 7 0-99 conf 8 0-99
conf 9 0-99 conf 10 0-99
limit state 2 conf 1 0-99 conf 2 0-99 conf 3 0-99 conf 4 0-99
conf 5 0-99 conf 6 0-99 conf 7 0-99 conf 8 0-99
conf 9 0-99 conf 10 0-99
ECHO: 0 80998080 8065.47800
0000000
ECHO: 1 2 1 12 1 10 00 9 00000000 0 8065.4790 .00
1
1RCG MOD 9 LS COUPLING NSCONF= 2 1 1 2 1 1 IABG=0 IV=0 119 000000009 49.0 49.0 PRINT=00000 500 1 0 TIME=54805.97
0 K J CONFIGURATION N PAR I TERMS OF LI(NI) -----
ECHO:P 6 D 8
1 1 P 6 D 8 S 0 S 0 S 0 S 0 S 0 S 0 14 1 ALL
ECHO:P 5 D 9
2 1 P 5 D 9 S 0 S 0 S 0 S 0 S 0 S 0 14 -1 ALL
FINISHED LNCUV at .035 min
plev called 1
PARAMETERS NEEDED: KLSC= 5 KJP= 9 KJK= 5
MAXIMUM SUBSCRIPT VALUES
NALSP(M,I), PscrL(M,I), M=NOTOTT= 5
NTRMK(K), LF(K), K=NDIFFT= 5
NALSJP(M,I), PJ(M,I), M=NOTOTJ(I)= 1 9 1 1 1 1 1 1
NJK(K,I), K=NDIFFJ(I)= 1 5 1 1 1 1 1 1
0NTOTTJ= 0 5
0 NTRMK= 1 1 1 1 1
FINISHED PLEV at .043 min
F2(22) PC( 5) CAVE= .8888890 DELT= .05 MIN P 6 D 8
F4(22) PC( 5) CAVE= .8888889 DELT= .05 MIN P 6 D 8
ZETA 2 PC( 14) CAVE= .0000000 DELT= .05 MIN P 6 D 8
J= .0 CONFIGURATION 1 P 6 D 8 S 0 S 0 S 0 S 0 S 0 S 0
------
TIME= .18 MIN
J= 1.0 CONFIGURATION 1 P 6 D 8 S 0 S 0 S 0 S 0 S 0 S 0
------
TIME= .19 MIN
J= 2.0 CONFIGURATION 1 P 6 D 8 S 0 S 0 S 0 S 0 S 0 S 0
------
TIME= .20 MIN
J= 3.0 CONFIGURATION 1 P 6 D 8 S 0 S 0 S 0 S 0 S 0 S 0
------
TIME= .20 MIN
J= 4.0 CONFIGURATION 1 P 6 D 8 S 0 S 0 S 0 S 0 S 0 S 0
------
TIME= .20 MIN
MUPOLE called (SHELL 1 1 0 0 2 2 2 4)
ECHO:NI2+ 2P06 3D08 4 .0000 12.2341 7.5981 .0832
.0000HR99999999
SUMS21= 26.47898 SUMS20= 10.52470
SSOPI2= 16.00000
16.000
SUMS21= 28.86961 SUMS20= 13.15533
SSOPI2= 16.00000
16.000
SPIN called ( 2)
plev called 2
PARAMETERS NEEDED: KLSC= 6 KJP= 2 KJK= 2
MAXIMUM SUBSCRIPT VALUES
NALSP(M,I), PscrL(M,I), M=NOTOTT= 6
NTRMK(K), LF(K), K=NDIFFT= 6
NALSJP(M,I), PJ(M,I), M=NOTOTJ(I)= 2 2 1 1 1 1 1 1
NJK(K,I), K=NDIFFJ(I)= 2 2 1 1 1 1 1 1
0NTOTTJ= 0 6
0 NTRMK= 1 1 1 1 1 1
FINISHED PLEV at .316 min
ZETA 1 PC( 2) CAVE= .0000000 DELT= .32 MIN P 5 D 9
ZETA 2 PC( 2) CAVE= .0000000 DELT= .32 MIN P 5 D 9
F2(12) PC( 6) CAVE= .0000000 DELT= .32 MIN P 5 D 9
G1(12) PC( 6) CAVE= 3.0000002 DELT= .32 MIN P 5 D 9
G3(12) PC( 6) CAVE= 1.9285717 DELT= .32 MIN P 5 D 9
J= .0 CONFIGURATION 1 P 5 D 9 S 0 S 0 S 0 S 0 S 0 S 0
------
TIME= .35 MIN
J= 1.0 CONFIGURATION 1 P 5 D 9 S 0 S 0 S 0 S 0 S 0 S 0
------
TIME= .36 MIN
J= 2.0 CONFIGURATION 1 P 5 D 9 S 0 S 0 S 0 S 0 S 0 S 0
------
TIME= .36 MIN
J= 3.0 CONFIGURATION 1 P 5 D 9 S 0 S 0 S 0 S 0 S 0 S 0
------
TIME= .37 MIN
J= 4.0 CONFIGURATION 1 P 5 D 9 S 0 S 0 S 0 S 0 S 0 S 0
------
TIME= .37 MIN
MUPOLE called (SHELL 2 2 0 0 2 2 2 4)
ECHO:NI2+ 2P06 3D08 4 .0000 12.2341 7.5981 .0832
.0000HR99999999
SUMS21= 18.83391 SUMS20= 7.43175
SSOPI2= 12.00000
12.000
SUMS21= 20.84468 SUMS20= 9.83321
SSOPI2= 12.00000
12.000
SPIN called ( 2)
MUPOLE called (MUPOLE 1 2 0 0 0 0 1 1)
ECHO:NI2+ 2P06 3D08 4 .0000 12.2341 7.5981 .0832
.0000HR99999999
SUMS21= 18.00000 SUMS20= 18.00000
SSOPI2= 18.00000
18.000
--- ENERGY CALLED ---
ECHO:NI2+ 2P06 3D08 4 .0000 12.2341 7.5981 .0832
.0000HR99999999
NI2+ 2P06 3D08 PARAMETER VALUES IN 8065.5 CM-1 (HR TIMES .80 1.00 .80 .80) 1 P 6 D 8
EAV F2(22) F4(22) ZETA 2
.000 9.787 6.078 .083
ECHO:NI2+ 2P05 3D09 6 .0000 11.5072 .1022 7.7213
5.7874HR99999999
ECHO: 3.2914
NI2+ 2P05 3D09 PARAMETER VALUES IN 8065.5 CM-1 (HR TIMES .80 1.00 .80 .80) 1 P 5 D 9
EAV ZETA 1 ZETA 2 F2(12) G1(12)
G3(12)
.000 11.507 .102 6.177 4.630
2.633
SPECTR CALLED( 1 31 32 1 0)
ECHO: -99999999.
IGEN= 0 N= 0 II= 1 CERAS= THIS WAS NOT A SPECTR CARD: END OF SPECTR.
ECHO: -99999999.
at .695 min
ECHO: -1