CCL:G: about CIS error
- From: "Sun Hee Jeon" <jeonsunny::naver.com>
- Subject: CCL:G: about CIS error
- Date: Thu, 22 Oct 2015 22:07:51 -0400
Sent to CCL by: "Sun Hee Jeon" [jeonsunny(~)naver.com]
I have CIS error messages..
I'm a beginner to using gaussian09
First, I calculated grounded state opt by using B3LYP/6-31g&.
after then, I worte standard orientation from grounded state opt in input
file.Error message is like this during the calculation.
I need your advice.
input file is and log file is
%chk=CIS-sample_1-test1
# CIS(nstates=6)/cc-pVDZ SCF=(Maxcycle=2000)
comment line
0 1
C1 0.26475 -1.21748 -0.41491
C2 1.26032 -2.36438 -0.3191
O3 -1.03339 -1.77867 -0.4765
O4 2.55287 -1.79872 -0.26387
C5 -2.05583 -0.80659 -0.56859
C6 -3.39575 -1.5422 -0.61356
N7 -4.47438 -0.59571 -0.81583
C8 3.58375 -2.76538 -0.18337
C9 4.91746 -2.03932 -0.05588
N10 5.03478 -1.4521 1.26967
C11 -5.42116 -0.56542 0.03794
C12 5.53759 -0.29508 1.4627
C13 -6.56293 0.35392 -0.0555
C14 6.17717 0.6561 0.51587
C15 -6.63695 1.27274 -1.12148
C16 -7.694 2.16125 -1.24082
C17 -8.71553 2.14793 -0.28065
C18 -8.67165 1.25287 0.7799
C19 -7.60357 0.35421 0.90013
C20 5.96648 2.04005 0.69622
C21 6.59602 2.97437 -0.13009
C22 7.45752 2.54532 -1.13875
C23 7.69716 1.1834 -1.3232
C24 7.06044 0.25662 -0.49847
O25 -7.65802 -0.48356 1.97852
O26 5.11772 2.4166 1.69942
H27 0.37138 -0.55959 0.46222
H28 0.47804 -0.61424 -1.31188
H29 1.04958 -2.96635 0.57953
H30 1.14975 -3.02541 -1.19499
H31 -2.02723 -0.12503 0.29808
H32 -1.94024 -0.19261 -1.4759
H33 -3.37061 -2.23371 -1.46597
H34 -3.51389 -2.14538 0.30341
H35 3.43565 -3.41908 0.69042
H36 3.58671 -3.3966 -1.08918
H37 5.71554 -2.78656 -0.17774
H38 5.00561 -1.31642 -0.87931
H39 -5.39592 -1.26007 0.89892
H40 5.49682 0.06627 2.49419
H41 -5.83046 1.258 -1.84734
H42 -7.72944 2.86076 -2.07067
H43 -9.55016 2.83921 -0.36179
H44 -9.45247 1.22432 1.53322
H45 6.40931 4.03665 0.01896
H46 7.94364 3.2798 -1.775
H47 8.37988 0.84515 -2.09677
H48 7.27446 -0.8002 -0.62012
H49 -6.8968 -1.08227 1.97989
H50 5.08672 3.38511 1.74005
log file is like this
**** Warning!!: The largest alpha MO coefficient is 0.10311395D+02
Semi-Direct transformation.
ModeAB= 4 MOrb= 69 LenV= 28407085
LASXX= 963204534 LTotXX= 963204534 LenRXX= 1937486880
LTotAB= 974282346 MaxLAS= 2005241706 LenRXY= 0
NonZer= 2900691414 LenScr= 4372275200 LnRSAI= 2005241706
LnScr1= 3029076992 LExtra= 0 Total= 11344080778
MaxDsk= -1 SrtSym= T ITran= 3
JobTyp=0 Pass 1: I= 1 to 69.