l1002.minotr

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
Template attributes

Attribute

Value

source

Gaussian log

id

l1002.minotr

name

l1002 Minotr

repeat

*

pattern

\s*Minotr:.*

pattern2

\s*IDoAtm=.*

endPattern

\s* End of Minotr.*

endOffset

1

xml:base

l1002.minotr.xml

Input

Minotr:  Closed-shell wavefunction.
         Direct CPHF calculation.
         Solving linear equations simultaneously.
         Differentiating once with respect to electric field.
               with respect to dipole field.
         Differentiating once with respect to nuclear coordinates.
         Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
         Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
         NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F.
         MDV=       6291456 using IRadAn=       2.
Integrals replicated using symmetry in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf=       0 NMat=  48 IRICut=      48 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2.
         There are  48 degrees of freedom in the 1st order CPHF.
   45 vectors were produced by pass  0.
AX will form  45 AO Fock derivatives at one time.
   45 vectors were produced by pass  1.
   45 vectors were produced by pass  2.
   45 vectors were produced by pass  3.
   45 vectors were produced by pass  4.
   35 vectors were produced by pass  5.
   12 vectors were produced by pass  6.
   11 vectors were produced by pass  7.
    3 vectors were produced by pass  8.
    1 vectors were produced by pass  9.
Inv2:  IOpt= 1 Iter= 1 AM= 6.45D-15 Conv= 1.00D-12.
Inverted reduced A of dimension  287 with in-core refinement.
Isotropic polarizability for W=    0.000000       79.62 Bohr**3.
End of Minotr Frequency-dependent properties file   721 does not exist.

Output text

 1<comment class="example.output" id="l1002.minotr">
 2    <module cmlx:templateRef="l1002.minotr">
 3      <list cmlx:templateRef="l1002">
 4        <array dataType="xsd:string" size="3" dictRef="g:l1002.minotr">Minotr: Closed-shell wavefunction.</array>
 5        <array dataType="xsd:string" size="3" dictRef="g:l1002.minotr">Direct CPHF calculation.</array>
 6        <array dataType="xsd:string" size="4" dictRef="g:l1002.minotr">Solving linear equations simultaneously.</array>
 7        <array dataType="xsd:string" size="7" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</array>
 8        <array dataType="xsd:string" size="5" dictRef="g:l1002.minotr">with respect to dipole field.</array>
 9        <array dataType="xsd:string" size="7" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</array>
10        <array dataType="xsd:string" size="8" dictRef="g:l1002.minotr">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
11        <array dataType="xsd:string" size="8" dictRef="g:l1002.minotr">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
12        <array dataType="xsd:string" size="5" dictRef="g:l1002.minotr">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F.</array>
13        <array dataType="xsd:string" size="5" dictRef="g:l1002.minotr">MDV= 6291456 using IRadAn= 2.</array>
14        <array dataType="xsd:string" size="6" dictRef="g:l1002.minotr">Integrals replicated using symmetry in FoFDir.</array>
15        <array dataType="xsd:string" size="6" dictRef="g:l1002.minotr">MinBra= 0 MaxBra= 2 Meth= 1.</array>
16        <array dataType="xsd:string" size="11" dictRef="g:l1002.minotr">IRaf= 0 NMat= 48 IRICut= 48 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2.</array>
17        <array dataType="xsd:string" size="11" dictRef="g:l1002.minotr">There are 48 degrees of freedom in the 1st order CPHF.</array>
18        <array dataType="xsd:string" size="7" dictRef="g:l1002.minotr">45 vectors were produced by pass 0.</array>
19        <array dataType="xsd:string" size="10" dictRef="g:l1002.minotr">AX will form 45 AO Fock derivatives at one time.</array>
20        <array dataType="xsd:string" size="7" dictRef="g:l1002.minotr">45 vectors were produced by pass 1.</array>
21        <array dataType="xsd:string" size="7" dictRef="g:l1002.minotr">45 vectors were produced by pass 2.</array>
22        <array dataType="xsd:string" size="7" dictRef="g:l1002.minotr">45 vectors were produced by pass 3.</array>
23        <array dataType="xsd:string" size="7" dictRef="g:l1002.minotr">45 vectors were produced by pass 4.</array>
24        <array dataType="xsd:string" size="7" dictRef="g:l1002.minotr">35 vectors were produced by pass 5.</array>
25        <array dataType="xsd:string" size="7" dictRef="g:l1002.minotr">12 vectors were produced by pass 6.</array>
26        <array dataType="xsd:string" size="7" dictRef="g:l1002.minotr">11 vectors were produced by pass 7.</array>
27        <array dataType="xsd:string" size="7" dictRef="g:l1002.minotr">3 vectors were produced by pass 8.</array>
28        <array dataType="xsd:string" size="7" dictRef="g:l1002.minotr">1 vectors were produced by pass 9.</array>
29        <array dataType="xsd:string" size="9" dictRef="g:l1002.minotr">Inv2: IOpt= 1 Iter= 1 AM= 6.45D-15 Conv= 1.00D-12.</array>
30        <array dataType="xsd:string" size="9" dictRef="g:l1002.minotr">Inverted reduced A of dimension 287 with in-core refinement.</array>
31        <array dataType="xsd:string" size="7" dictRef="g:l1002.minotr">Isotropic polarizability for W= 0.000000 79.62 Bohr**3.</array>
32        <array dataType="xsd:string" size="10" dictRef="g:l1002.minotr">End of Minotr Frequency-dependent properties file 721 does not exist.</array>
33      </list>
34    </module>
35  </comment>

Template definition

1<record id="l1002" repeat="*">{1_20A,g:l1002.minotr}</record>