I have performed an SP calculation on an optimized geometry for the absorption spectra of an organic system. The input was "#p td=(nstates=6) b3lyp/6-31+g(d,p) scrf=(solvent=ethylethanoate) geom=connectivity polar" but it generates an error like "Severe error #2070 Link died!", and the last portion of the out put file is as follows...
Excited State 1: Singlet-A 3.6858 eV 336.38 nm f=0.0091 =0.000
76 -> 79 0.41825
76 -> 80 0.44283
77 -> 79 0.21770
77 -> 80 0.19443
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1656.95301991
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited State 2: Singlet-A 3.7795 eV 328.04 nm f=0.0437 =0.000
77 -> 80 -0.15167
78 -> 79 0.63024
78 -> 80 0.24961
Excited State 3: Singlet-A 4.0848 eV 303.53 nm f=0.2175 =0.000
73 -> 79 -0.10713
76 -> 79 -0.30377
76 -> 80 0.25169
77 -> 79 -0.20136
77 -> 80 0.27534
78 -> 80 0.44820
Excited State 4: Singlet-A 4.1408 eV 299.42 nm f=0.3072 =0.000
76 -> 80 -0.18519
77 -> 79 0.52164
78 -> 79 -0.23061
78 -> 80 0.35438
Excited State 5: Singlet-A 4.1640 eV 297.75 nm f=0.4739 =0.000
73 -> 79 0.15488
75 -> 79 0.15464
76 -> 79 0.43164
76 -> 80 -0.23816
77 -> 79 -0.32603
78 -> 80 0.29999
Excited State 6: Singlet-A 4.3586 eV 284.46 nm f=0.1645 =0.000
75 -> 79 -0.12005
76 -> 80 -0.31600
77 -> 79 0.11534
77 -> 80 0.57170
78 -> 79 0.15159
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 LETran= 112.
The selected state is a singlet
Cannot handle 2e integral symmetry, ISym2E=1.
CISAX: IP= 1 NPass= 1 NMax= 1.
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1.
GePol: Maximum number of non-zero 1st derivatives = 258
PCMFIO: A=write W=IIAdSp IRw= 711 LenQ= 0 but LCheck= 15
Error termination via Lnk1e in d:\monu joy\softwares\gaussian\l914.exe at Thu Sep 07 12:51:44 2017.
Job CPU time: 0 days 3 hours 34 minutes 27.0 seconds.
File lengths (MBytes): RWF= 474 Int= 0 D2E= 0 Chk= 16 Scr= 1
I can not figure out what the reason was but I have to increase the memory to 300GB then the same error comes immediately. From the previous discussions on this matter, I have seen the current version of my Gaussian will not support more than 1700MB but that also make the same error...
Any help would be appreciated....
- Badges
- Science topic