l508 ​
Implementation level ​
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
Template attributes ​
| Attribute | Value |
|---|---|
| source | Gaussian log |
| id | l508 |
| name | l508 |
| repeat | * |
| pattern | \s*\(Enter.*l508\..* |
| endPattern | \s*Leave\sLink\s+508\s.* |
| endOffset | 1 |
| xml:base | l508.xml |
Input ​
(Enter /opt/exp_soft/local/haswell/gaussian/D.01/g09/l508.exe)
Direct SCF.
Tight linear equation convergence will be used.
UB3LYP wavefunction.
Quadratic Convergence SCF Method.
Line search only if initial step raises energy.
Integral symmetry usage will be decided dynamically.
ReadGW: IGet=1 IStart= 402 Next= 402 LGW= 0.
Fock matrices will be formed incrementally for 20 cycles.
Inv3: Mode=1 IEnd= 222086448.
Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 1412.
Iteration 1 A*A^-1 deviation from orthogonality is 9.16D-15 for 7084 3222.
Iteration 1 A^-1*A deviation from unit magnitude is 1.47D-14 for 2116.
Iteration 1 A^-1*A deviation from orthogonality is 1.24D-09 for 7426 7400.
Iteration 2 A*A^-1 deviation from unit magnitude is 1.97D-14 for 1738.
Iteration 2 A*A^-1 deviation from orthogonality is 1.53D-14 for 5929 2831.
Iteration 2 A^-1*A deviation from unit magnitude is 1.67D-15 for 1071.
Iteration 2 A^-1*A deviation from orthogonality is 8.85D-16 for 7843 935.
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
Iteration 1 EE= -5565.50357282399 Grad=1.107D-03 Max rot= 0.0033 deg.
QCNR: CnvC1=1.11D-08 CnvC2=1.11D-07
LinEq1: Iter= 0 NonCon= 1 RMS=1.43D-06 Max=1.08D-04 NDo= 1
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.52D-07 Max=2.11D-05 NDo= 1
LinEq1: Iter= 2 NonCon= 1 RMS=1.57D-07 Max=2.38D-05 NDo= 1
LinEq1: Iter= 3 NonCon= 1 RMS=1.15D-07 Max=1.74D-05 NDo= 1
LinEq1: Iter= 4 NonCon= 1 RMS=1.41D-07 Max=2.23D-05 NDo= 1
LinEq1: Iter= 5 NonCon= 1 RMS=2.49D-07 Max=5.04D-05 NDo= 1
LinEq1: Iter= 6 NonCon= 1 RMS=2.59D-07 Max=2.39D-05 NDo= 1
LinEq1: Iter= 7 NonCon= 1 RMS=2.06D-07 Max=2.47D-05 NDo= 1
LinEq1: Iter= 8 NonCon= 1 RMS=1.80D-07 Max=3.37D-05 NDo= 1
LinEq1: Iter= 9 NonCon= 1 RMS=1.68D-07 Max=2.32D-05 NDo= 1
LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-07 Max=1.32D-05 NDo= 1
LinEq1: Iter= 11 NonCon= 1 RMS=1.09D-07 Max=1.67D-05 NDo= 1
LinEq1: Iter= 12 NonCon= 1 RMS=8.66D-08 Max=1.39D-05 NDo= 1
LinEq1: Iter= 13 NonCon= 1 RMS=7.31D-08 Max=8.76D-06 NDo= 1
LinEq1: Iter= 14 NonCon= 1 RMS=5.62D-08 Max=7.47D-06 NDo= 1
LinEq1: Iter= 15 NonCon= 1 RMS=5.45D-08 Max=9.69D-06 NDo= 1
LinEq1: Iter= 16 NonCon= 1 RMS=5.22D-08 Max=7.35D-06 NDo= 1
LinEq1: Iter= 17 NonCon= 1 RMS=3.35D-08 Max=2.60D-06 NDo= 1
LinEq1: Iter= 18 NonCon= 1 RMS=2.46D-08 Max=2.66D-06 NDo= 1
LinEq1: Iter= 19 NonCon= 1 RMS=1.97D-08 Max=2.81D-06 NDo= 1
LinEq1: Iter= 20 NonCon= 1 RMS=1.74D-08 Max=2.26D-06 NDo= 1
LinEq1: Iter= 21 NonCon= 1 RMS=1.28D-08 Max=1.87D-06 NDo= 1
LinEq1: Iter= 22 NonCon= 1 RMS=1.06D-08 Max=2.70D-06 NDo= 1
LinEq1: Iter= 23 NonCon= 1 RMS=7.78D-09 Max=1.83D-06 NDo= 1
LinEq1: Iter= 24 NonCon= 1 RMS=6.86D-09 Max=1.38D-06 NDo= 1
LinEq1: Iter= 25 NonCon= 1 RMS=4.62D-09 Max=9.73D-07 NDo= 1
LinEq1: Iter= 26 NonCon= 1 RMS=4.25D-09 Max=8.60D-07 NDo= 1
LinEq1: Iter= 27 NonCon= 1 RMS=2.95D-09 Max=4.51D-07 NDo= 1
LinEq1: Iter= 28 NonCon= 1 RMS=2.19D-09 Max=3.15D-07 NDo= 1
LinEq1: Iter= 29 NonCon= 1 RMS=1.60D-09 Max=3.73D-07 NDo= 1
LinEq1: Iter= 30 NonCon= 1 RMS=1.41D-09 Max=3.32D-07 NDo= 1
LinEq1: Iter= 31 NonCon= 1 RMS=1.18D-09 Max=2.16D-07 NDo= 1
LinEq1: Iter= 32 NonCon= 1 RMS=9.82D-10 Max=1.22D-07 NDo= 1
LinEq1: Iter= 33 NonCon= 0 RMS=7.32D-10 Max=7.47D-08 NDo= 1
Linear equations converged to 1.107D-08 1.107D-07 after 33 iterations.
Angle between quadratic step and gradient= 40.70 degrees.
ILin= 1 X=0.000D+00 Y=-5.565503572824D+03 DE= 0.00D+00 F= -2.02D-06
RMSU= 1.49D-06 CP: 1.00D+00
ILin= 2 X=1.000D+00 Y=-5.565503573833D+03 DE=-1.01D-06 F= -3.62D-12
Reject lnstep minimum 1.000D+00 FVal=-5.565503573833D+03 Lims= 0.00D+00 1.00D+00
RMSU= 1.14D-09 CP: 1.00D+00 2.00D+00
ILin= 3 X=2.000D+00 Y=-5.565503572825D+03 DE=-6.80D-10 F= 2.02D-06
An expanding polynomial of degree 3 produced 1.0002
Minimum is close to point 2 DX= 1.69D-04 DF= 0.00D+00 DXR= 1.69D-04 DFR= 0.00D+00 which will be used.
Iteration 2 EE= -5565.50357383279 Delta-E= -0.000001008801 Grad=1.498D-07 Max rot= 0.0000 deg.
Error on total polarization charges = 0.01636
Rotation gradient small -- convergence achieved.
SCF Done: E(UB3LYP) = -5565.50357383 a.u. after 2 cycles
Convg = 0.1498D-06 36 Fock formations.
S**2 = 0.8522 -V/T = 2.0068
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.8522 S= 0.5499
<L.S>= 0.000000000000E+00
Annihilation of the first spin contaminant:
S**2 before annihilation 0.8522, after 0.7516
Leave Link 508 at Sat Mar 6 16:03:23 2021, MaxMem= 4194304000 cpu: 31680.0
Output text ​
xml
<comment class="example.output" id="l508">
<module cmlx:templateRef="l508">
<scalar dataType="xsd:string" dictRef="g:l508.type">Direct</scalar>
<array dataType="xsd:double" dictRef="cc:eener" size="2">-5565.50357282399 -5565.50357383279</array>
<array dataType="xsd:double" dictRef="g:l508.deltaee" size="1">-0.000001008801</array>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-5565.50357383</scalar>
<scalar dataType="xsd:double" dictRef="cc:spincontamination">0.8522</scalar>
</module>
</comment>Template definition ​
xml
<templateList> <template id="l508.type" pattern="\s+\w+\s+SCF\.\s*" endPattern=".*" endOffset="0"> <record id="l508.type">\s+{A,g:l508.type}\s+.*</record>
</template> <template id="l508.e" pattern="\s.*EE\=\s*\S+\s+Grad.*" repeat="*" endPattern=".*"> <record id="l508.e" repeat="*">\s*Iteration\s+{I,cc:serial}\s*EE=\s*{F,cc:eener}.*</record>
</template> <template id="l508.ediff" pattern="\s.*EE\=.*Delta\-E.*" repeat="*" endPattern=".*"> <record id="l508.ediff" repeat="*">\s*Iteration\s+{I,cc:serial}\s*EE={F,cc:eener}\s+Delta\-E={F,g:l508.deltaee}.*</record>
</template> <template id="l508.scf" pattern="\s*SCF\s+Done.*" repeat="*" endPattern=".*"> <record id="scfdone">\s*SCF Done:\s+E\(.*\) ={F,g:rbhflyp}\s+[Aa]\.[Uu]\.\s+after{I,cc:ncycle}cycles\s*</record>
</template> <template id="l508.footer2" pattern="\s+S\*\*2\sbefore\sannihilation.*" repeat="*" endPattern=".*" endOffset="0"> <record id="spincontamination">\s+S\*\*2\sbefore\sannihilation{F,cc:spincontamination}.*</record>
</template>
</templateList>
<transform process="pullup" xpath=".//cml:scalar[@dictRef='g:l508.type']" repeat="2" />
<transform process="pullup" xpath=".//cml:scalar[@dictRef='cc:eener']" repeat="3" />
<transform process="pullup" xpath=".//cml:scalar[@dictRef='g:l508.deltaee']" repeat="3" />
<transform process="pullup" xpath=".//cml:scalar[@dictRef='cc:spincontamination']" repeat="2" />
<transform process="pullup" xpath=".//cml:scalar[@dictRef='g:rbhflyp']" repeat="3" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:eener']" dictRef="cc:eener" dataType="xsd:double" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='g:l508.deltaee']" dictRef="g:l508.deltaee" dataType="xsd:double" />
<transform process="delete" xpath="./cml:module[@cmlx:templateRef='l508.scf']" />
<transform process="delete" xpath="./cml:module[@cmlx:templateRef='l508.e']" />
<transform process="delete" xpath="./cml:module[@cmlx:templateRef='l508.ediff']" />
<transform process="addUnits" xpath=".//cml:scalar[@dictRef='g:rbhflyp']" value="nonsi:hartree" />
<transform process="delete" xpath="parent::cml:module[@cmlx:templateRef='job'][exists(.//cml:module[@cmlx:templateRef='l103'])]/cml:module[@cmlx:templateRef='l508' ][position() != last()]" />