0 1
C 0.00000000 0.00000000 1.70000000
C -0.00003280 1.42028166 1.70000000
C 2.46000000 0.00000000 1.70000000
C 2.46000000 1.42028166 1.70000000
C 4.92000000 0.00000000 1.70000000
C 4.91996720 1.42028166 1.70000000
C 7.38000000 0.00000000 1.70000000
C 7.38000000 1.42028166 1.70000000
C -1.23000000 2.13042249 1.70000000
C -1.23004920 3.55073256 1.70000000
C 1.23000000 2.13042249 1.70000000
C 1.22998360 3.55073256 1.70000000
C 3.69000000 2.13042249 1.70000000
C 3.68995080 3.55073256 1.70000000
C 6.15000000 2.13042249 1.70000000
C 6.14998360 3.55073256 1.70000000
C -2.46000000 4.26084499 1.70000000
C -2.46003280 5.68112665 1.70000000
C 0.00000000 4.26084499 1.70000000
C 0.00000000 5.68112665 1.70000000
C 2.46000000 4.26084499 1.70000000
C 2.45996720 5.68112665 1.70000000
C 4.92000000 4.26084499 1.70000000
C 4.92000000 5.68112665 1.70000000
C -3.69000000 6.39126748 1.70000000
C -3.69004920 7.81157755 1.70000000
C -1.23000000 6.39126748 1.70000000
C -1.23001640 7.81157755 1.70000000
C 1.23000000 6.39126748 1.70000000
C 1.22995080 7.81157755 1.70000000
C 3.69000000 6.39126748 1.70000000
C 3.68998360 7.81157755 1.70000000
Tv 9.84000000 0.00000000 0.00000000
Tv -4.92000000 8.52168997 0.00000000
错误信息是 Error in orthogonal basis= 2.00D+00 with 288 functions, increasing threshold to 2.00D-06.
Error in orthogonal basis= 2.00D+00 with 288 functions, increasing threshold to 4.00D-06.
Error in orthogonal basis= 2.00D+00 with 288 functions, increasing threshold to 8.00D-06.
Error in orthogonal basis= 2.00D+00 with 288 functions, increasing threshold to 1.60D-05.
Error in orthogonal basis= 2.00D+00 with 288 functions, increasing threshold to 3.20D-05.
Error in orthogonal basis= 2.00D+00 with 288 functions, increasing threshold to 6.40D-05.
Error in orthogonal basis= 2.00D+00 with 288 functions, increasing threshold to 1.28D-04.
Error in orthogonal basis= 2.00D+00 with 285 functions, increasing threshold to 2.56D-04.
Error in orthogonal basis= 2.00D+00 with 284 functions, increasing threshold to 5.12D-04.
Error in orthogonal basis= 2.00D+00 with 280 functions, increasing threshold to 1.02D-03.
Error in orthogonal basis= 2.00D+00 with 277 functions, increasing threshold to 2.05D-03.
Error in orthogonal basis= 2.00D+00 with 265 functions, increasing threshold to 4.10D-03.
Error in orthogonal basis= 2.00D+00 with 260 functions, increasing threshold to 8.19D-03.
Error in orthogonal basis= 2.00D+00 with 252 functions, increasing threshold to 1.64D-02.
Error in orthogonal basis= 2.00D+00 with 244 functions, increasing threshold to 3.28D-02.
Error in orthogonal basis= 2.00D+00 with 242 functions, increasing threshold to 6.55D-02.
Error in orthogonal basis= 2.00D+00 with 234 functions, increasing threshold to 1.31D-01.
Error in orthogonal basis= 2.00D+00 with 209 functions, increasing threshold to 2.62D-01.
Error in orthogonal basis= 2.00D+00 with 194 functions, increasing threshold to 5.24D-01.
NBasis= 288 RedAO= T EigKep= 5.30D-01 NBF= 288
NBsUse= 148 5.24D-01 EigRej= 5.13D-01 NBFU= 148
RepCel: MaxNCR= 5 NClRep= 5 NMtPBC= 5.
Harris functional with IExCor= 402 and IRadAn= 0 diagonalized for initial guess.
RepCel: MaxNCR= 5 NClRep= 5 NMtPBC= 5.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 2 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Spurious integrated density or basis function:
NE= 192 NElCor= 0 El error=5.26D-02 rel=5.48D-05 Tolerance=1.00D-03
Shell 78 absolute error=6.30D-02 Tolerance=1.20D-02
Shell 78 signed error=6.30D-02 Tolerance=1.00D-01
Inaccurate quadrature in CalDSu.
Error termination via Lnk1e in /home/g09/l401.exe at Wed Nov 16 13:14:58 2016.
Job cpu time: 0 days 0 hours 0 minutes 37.7 seconds.
File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 1 Scr= 1