On
Mon, Nov 23, 2009 at 3:08 AM, Peter Khlyabich khlyabic:+:
usc.edu <owner-chemistry-,-ccl.net> wrote:
Sent to CCL by: "Peter Khlyabich" [khlyabic:+:usc.edu]
Hello,
I'm trying to run CIS calculations. I'm getting the same mistake every
time:
My input file:
%chk=/tmp/khaddsrkl89sjfhdskjh30o697.chk
%mem=800MW
%NProcShared=1
%LindaWorkers=hpc2710
#T CIS/6-31G(d) Opt
1 units with hydrogens in cis and in iso
0 1
C -1.840437 0.706171
-0.354132
C -3.201699 0.281759
-0.135866
C -1.321092 1.985045
-0.388839
C 0.072243 2.030730
-0.631150
C 13.819777 0.997878
1.716103
C 14.002317 0.288677
0.370512
H 14.048836 2.065918
1.629273
C 13.729470 -1.230913
0.418112
C 14.045439 -1.906099 -0.928274
H 13.353905 0.756517
-0.384748
H 15.031246 0.436544
0.014990
H 14.375565 -1.670810
1.185830
C 12.308628 -1.545117
0.911608
O 12.102449 -2.080712
1.995263
N 11.294079 -1.170258
0.069898
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral
accuracy.
SCF Done: E(RHF) = -2994.03487357 A.U. after
16 cycles
Convg = 0.8573D-08
-V/T = 2.0012
S**2 = 0.0000
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn=
1 AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
NROrb= 632 NOA= 105 NOB= 105 NVA= 527
NVB= 527
Semi-Direct transformation.
ModeAB= 4 MOrb=
105 LenV= 830431129
LASXX= 4135761315 LTotXX= 4135761315 LenRXX=
8310879360
LTotAB= 4175118045 MaxLAS= 5189219280 LenRXY=
0
NonZer= 12446640675 LenScr= 24990907392 LnRSAI= 5189219280
LnScr1= 10419141632 LExtra= 0 Total=
48910147664
MaxDsk= -1 SrtSym=
T ITran= 3
Erroneous write. Write -1 instead of 12288.
fd = 4
orig len = 12288 left = 12288
g_write
How can I overcome this problem?
I appreciate any help
-= This is automatically added to each message by the mailing script
=-
E-mail to subscribers: CHEMISTRY-,-ccl.net or use:
http://www.ccl.net/cgi-bin/ccl/send_ccl_message
E-mail to administrators: CHEMISTRY-REQUEST-,-ccl.net or use
http://www.ccl.net/cgi-bin/ccl/send_ccl_message
Subscribe/Unsubscribe:
http://www.ccl.net/chemistry/sub_unsub.shtml
Before posting, check wait time at: http://www.ccl.net
Job: http://www.ccl.net/jobs
Conferences: http://server.ccl.net/chemistry/announcements/conferences/
Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
http://www.ccl.net/spammers.txt
RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/