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Alex Granovsky
gran@classic.chem.msu.su

try Firefly v. 8.0.0 RC

Regards,
Alex Granovsky


On Fri Nov 16 '12 6:50am, Patrick SK Pang wrote
-----------------------------------------------
>Dear all,

>Could anyone advise me how to fix the following problem?

>The input for searching transition state is as follows.
> $CONTRL RUNTYP=Sadpoint $END
> $CONTRL SCFTYP=MCSCF INTTYP=HONDO $END
> $CONTRL ICHARG=0 MULT=1 $END
> $CONTRL NZVAR=33 $END
> $ZMAT DLC=.T. AUTO=.T. $END
> $BASIS GBASIS=N31 NGAUSS=6 $END
> $BASIS NDFUNC=1 NPFUNC=1 $END
> $BASIS DIFFSP=.TRUE. DIFFS=.TRUE. $END
> $MCSCF CISTEP=aldet MAXIT=2000 FULLNR=.T. $END
> $DET NCORE=19 NACT=10 NELS=10 NSTATE=1 $END
> $DET GROUP=C1 ITERMX=2000 $END
> $SYSTEM TIMLIM=10000 MWORDS=100 $END
> $P2P P2P=.T. DLB=.T. $END
> $STATPT NSTEP=200 METHOD=GDIIS HESS=CALC $END
> $DATA
>Molecule specification
>C1
>...
> $END

>During performing the Hessian calculation, an error message appeared.
>A part of the output file is as follows.
>...
>...
>...
> � 0.1523E-02 � - �  N �11  S, � SHELL �49, � AO �135
> � 0.3246E-03 � - �  C �10  Y, � SHELL �44, � AO �118
> � 0.3192E-03 � - �  C � 4  Y, � SHELL �16, � AO � 30
> � 0.8566E-04 � - �  C � 6  S, � SHELL �26, � AO � 66
> � 0.2445E-04 � - �  C � 6  Y, � SHELL �26, � AO � 68
> � 0.1342E-04 � - �  C � 4  S, � SHELL �16, � AO � 28
> � 0.1197E-04 � - �  C �10  S, � SHELL �44, � AO �116

> YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST.
> ------------------------------------------------------------------------------
> TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = � � � � � �61619516
> � � �12329 INTEGRAL RECORDS WERE STORED ON DISK FILE �8.
> ...... END OF TWO-ELECTRON INTEGRALS .....

> CPU � � �  TIME: � STEP = � � 15.41 ,  TOTAL = � � 5974.6 SECONDS ( � 99.6 MIN)
> WALL CLOCK TIME: � STEP = � � 44.27 ,  TOTAL = � �12519.5 SECONDS ( �208.7 MIN)
> CPU UTILIZATION: � STEP = � � 34.81%,  TOTAL = � � �47.72%

> ***** ERROR *****
> THIS RUN FOUND � �0 CI EIGENVECTORS WITH S= 0.00,
> BUT YOU REQUESTED STATE AVERAGING OF � �1 ROOTS.
> PLEASE EXAMINE YOUR CHOICE OF -NSTATE- INPUT DATA.
>
>
> CI EIGENVECTORS WILL BE LABELED IN GROUP=C1
> PRINTING CI COEFFICIENTS LARGER THAN �0.050000

> STATE � 1  EENERGY= � �-45460.6827418882  SS= 77.36  SSZ= �0.00  SSPACE SYM=A

> � ALPHA �  | � BETA � � | COEFFICIENT
>------------|------------|------------
> 0111110000 | 1111100000 | �11.6321778
> 1110100100 | 1111100000 | �**********
> 1110100100 | 1110110000 | �10.1789802
> 1110110000 | 1110100100 | �**********
> 1111100000 | 0111110000 | �-9.5024862
> 1011100100 | 1111100000 | � 6.9714716
> 1111100000 | 1111010000 | �-5.9593088
> 1111010000 | 1111100000 | � 5.7842380
> 1111100000 | 1011100100 | �-5.3120715
> 1111100000 | 0110110100 | � 5.2144382
> 1011101000 | 1111100000 | �-5.2041600
> 0110110100 | 1111100000 | �-4.9212816
> 1110101000 | 1110100100 | �-4.8801096
> 1111100000 | 1110110000 | � 4.5866066
> 1111100000 | 0110111000 | �-4.5790458
> 1111100000 | 1011101000 | � 4.4114063
> 1110100100 | 1110101000 | � 4.3660547
> 1111100000 | 1110100100 | � 4.2599543
> 0110111000 | 1111100000 | � 4.2430596
> 1111000010 | 1111100000 | �-4.0008774
> 1111100000 | 1101100100 | �-3.8652068
> 1101100100 | 1111100000 | � 3.7564729
> 1011100100 | 1110110000 | �-3.5885586
> 1111100000 | 0111010010 | � 3.5424289
> 0111100010 | 1111100000 | �-3.5406757
> 1110100100 | 0111110000 | �-3.5366135
> 1111100000 | 0111101000 | � 3.4907719
> 1110110000 | 1011100100 | � 3.4685006
> 1111100000 | 0111100010 | � 3.4402422
> 0111010010 | 1111100000 | �-3.4117268
> 1111100000 | 0011110100 | �-3.3886976
> 0011110100 | 1111100000 | � 3.3668046
> 1111100000 | 1101101000 | �-3.2269985
> 1110110000 | 0110110100 | �-3.1028680
> 1111100000 | 1011110000 | �-3.0691502
> 0111101000 | 1111100000 | �-3.0017201
> 1011110000 | 0111110000 | �-2.9995877
> 0111110000 | 1011110000 | � 2.9421037
> 1101101000 | 1111100000 | � 2.8931585
> 1111100000 | 1111001000 | � 2.8082942
> 0110110100 | 1110110000 | � 2.7688290
> 1111100000 | 1110100010 | � 2.7298364
> 1110110000 | 1111100000 | �-2.6924893
> 0111110000 | 1111001000 | �-2.6570023
> 0111110000 | 1110100100 | � 2.5942293
> 1111001000 | 1111100000 | �-2.5396873
> 1111100000 | 1111000010 | � 2.5349192
> 1011110000 | 1111100000 | � 2.5212647
> 1111001000 | 0111110000 | � 2.5166776
> 1111010000 | 0111110000 | �-2.4761824
> 1111100000 | 0011111000 | � 2.4463778
> 1111100000 | 1111100000 | �-2.3868806
> 1110110000 | 0111110000 | � 2.3144013
> 1111100000 | 1110000110 | �-2.2948255
> 1110100010 | 1111100000 | �-2.2802389
> 1111100000 | 1011100001 | � 2.2280389
> 0111110000 | 1111010000 | � 2.1997327
> 0011111000 | 1111100000 | �-2.1519088
> 1110101000 | 0111110000 | � 2.1510105
> 1110000110 | 1111100000 | � 2.1385802
> 1110100100 | 1111001000 | � 2.0965873
> 1110110000 | 0111100100 | �-2.0943454
> 0111110000 | 1110110000 | �-2.0538534
> 1101110000 | 1111100000 | � 2.0445690
> 1111001000 | 1110100100 | �-2.0260794
> 1011101000 | 1110110000 | � 2.0222878
> 1111000010 | 1110100100 | � 2.0222869
> 1110110000 | 1011101000 | �-1.9694900
> 1111000010 | 0111110000 | �-1.9376978
> 1111100000 | 1101100001 | �-1.9291704
>...
>...
>...
> 1011100100 | 0011000111 | �-0.0500135
> 1110011000 | 0011011010 | � 0.0500127
> 0100101011 | 0101110010 | � 0.0500101
> 0010100111 | 0110110010 | � 0.0500055
> 0111101000 | 0101100011 | � 0.0500052

> � � � � � � � � � � � � TIMING STATISTICS ON NODE 0:
> CPU � � �  TIME: � STEP = � �132.69 ,  TOTAL = � � 6107.3 SECONDS ( �101.8 MIN)
> WALL CLOCK TIME: � STEP = � �136.23 ,  TOTAL = � �12655.8 SECONDS ( �210.9 MIN)
> CPU UTILIZATION: � STEP = � � 97.40%,  TOTAL = � � �48.26%

> � �22445143 WORDS OF �  DYNAMIC MEMORY USED

> WARNING! YOU ARE USING OUTDATED VERSION OF THE FIREFLY!
> PLEASE CHECK FIREFLY HOMEPAGE FOR INFORMATION ON UPDATES!

> EXECUTION OF FIREFLY TERMINATED ABNORMALLY AT 23:41:57 LT �15-NOV-2012

>Best regards,

>Patrick