l913

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
Template attributes

Attribute

Value

source

Gaussian log

id

l913

name

l913

pattern

\s+\(Enter.*l913.exe\).*

pattern2

\s*Iterations=.*Convergence=.*

endPattern

.*$\s+Leave\sLink\s+913.*

endPattern2

.*\(T\)=.*

endPattern3

\s*Discarding\sMO\sintegrals..*

endOffset

1

repeat

*

xml:base

l913.xml

Input

(Enter /usr/local/gaussian/g09/l913.exe)
CIDS:  MDV=  1048576000.
Frozen-core window:  NFC=   1 NFV=   0.
IFCWin=0 IBDFC=1 NFBD=     0     0 NFCmp=     0     0 NFFFC=     0     0
Using DD3R+UMP44R for 1st iteration, S=T.
Using DD4RQ for 2nd and later iterations.
R2 and R3 integrals will be kept in memory, NReq=     4397772.
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
MP4(SDTQ)
=========
DD1Dir will call FoFMem   1 times, MxPair=        20
NAB=    10 NAA=     0 NBB=     0.
MP4(D)= -0.48098940D-02
MP4(S)= -0.61782923D-03
MP4(R+Q)=  0.29072755D-02
T4(AAA)= -0.79503226D-04
T4(AAB)= -0.18057537D-02
Time for triples=        2.72 seconds.
MP4(T)=   -0.37705138D-02
E3=       -0.20270139D-01        EUMP3=      -0.40385858203D+02
E4(DQ)=   -0.19026185D-02        UMP4(DQ)=   -0.40387760822D+02
E4(SDQ)=  -0.25204477D-02        UMP4(SDQ)=  -0.40388378651D+02
E4(SDTQ)= -0.62909615D-02        UMP4(SDTQ)= -0.40392149165D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
E(VAR1)=  -0.40375922748D+02     E(CISD,4)=  -0.40381929457D+02
Largest amplitude= 2.22D-02
Leave Link  913 at Mon Sep 19 09:00:17 2011, MaxMem= 1048576000 cpu:       5.8

Output text

1<comment class="example.output.raw" id="l913">
2    </comment>

Template definition

1<record id="l913" repeat="*">{X,g:l913}</record>