| line |
true |
false |
branch |
|
288
|
0 |
0 |
unless open FCHKFILE, $$fchk{'FILENAME'} |
|
295
|
0 |
0 |
if /^$/ |
|
300
|
0 |
0 |
if (/^IRC\sNumber\sof\sgeometries\s+I\s+N=\s+\d+/) |
|
304
|
0 |
0 |
if ($ircflag == 1 and /^\s+(\d+)/) |
|
319
|
0 |
0 |
if /^$/ |
|
323
|
0 |
0 |
if ($Titleflag == 0) |
|
331
|
0 |
0 |
if ($rparsed == 0 and /^[SPOFIRCMADBVGa-z=]+/) |
|
338
|
0 |
0 |
if (/^Number\s+of\s+atoms\s+I\s+(\d+)/) |
|
343
|
0 |
0 |
if (/^Charge\s+I\s+(-*\d+)/) |
|
348
|
0 |
0 |
if (/^Multiplicity\s+I\s+(\d+)/) |
|
354
|
0 |
0 |
if (/^Number\s+of\s+alpha\s+electrons\s+I\s+(\d+)/) |
|
358
|
0 |
0 |
if (/^Number\s+of\s+beta\s+electrons\s+I\s+(\d+)/) |
|
363
|
0 |
0 |
if (/^Number\s+of\s+basis\s+functions\s+I\s+(\d+)/) |
|
368
|
0 |
0 |
if (/^SCF\s+Energy\s+R\s+(-*\d+\.\d+E-*\+*\d{2,})/) |
|
373
|
0 |
0 |
if (/^Total\s+Energy\s+R\s+(-*\d+\.\d+E-*\+*\d{2,})/) |
|
379
|
0 |
0 |
if (/^S\*\*2\s+R\s+(\d\.\d+E\+\d{2,})/) |
|
384
|
0 |
0 |
if (/^Atomic\s+numbers\s+I\s+N=\s+(\d+)/) |
|
390
|
0 |
0 |
if ($atomflag == 1 and /^\s+((?:\d+\s+){1,6})/) |
|
395
|
0 |
0 |
if $counter == $atomtot |
|
401
|
0 |
0 |
if (/^Number\sof\sredundant\sinternal\sbonds\s+I\s+(\d+)/) |
|
406
|
0 |
0 |
if (/^Number\sof\sredundant\sinternal\sangles\s+I\s+(\d+)/) |
|
411
|
0 |
0 |
if (/^Number\sof\sredundant\sinternal\sdihedrals\s+I\s+(\d+)/) |
|
416
|
0 |
0 |
if (/^Redundant\sinternal\scoordinate\sindices\s+I\s+N=\s+(\d+)/) |
|
422
|
0 |
0 |
if ($redintflag == 1 and /^\s+((?:-*\d+\s+){1,6})/) |
|
426
|
0 |
0 |
if $#{$$fchk{'REDINTCOORD'}[$counter];} == 3 |
|
427
|
0 |
0 |
if $counter * 4 == $redinttot |
|
433
|
0 |
0 |
if (/^Current\s+cartesian\s+coordinates\s+R\s+N=\s+(\d+)/) |
|
439
|
0 |
0 |
if ($cartflag == 1 and /^\s+((?:-*\d\.\d+E[-\+]\d{2,}\s+){1,5})/) |
|
443
|
0 |
0 |
if $#{$$fchk{'CARTCOORD'}[$counter];} == 2 |
|
444
|
0 |
0 |
if $counter * 3 == $carttot |
|
449
|
0 |
0 |
if (/Real\s+atomic\s+weights\s+R\s+N=\s+(\d+)$/) |
|
454
|
0 |
0 |
if ($weightflag == 1 and /^\s+((?:-*\d\.\d+E-*\+*\d{2,}\s+){1,5})/) |
|
459
|
0 |
0 |
if $counter == $$fchk{'NATOMS'} |
|
465
|
0 |
0 |
if (/^$$fchk{'SPIN'}\s+Orbital\s+Energies\s+R\s+N=\s+(\d+)$/) |
|
471
|
0 |
0 |
if ($eigenflag == 1 and /^\s+((?:-*\d\.\d+E-*\+*\d{2,}\s+){1,5})/) |
|
476
|
0 |
0 |
if $counter == $eigentot |
|
501
|
0 |
0 |
if (/Cartesian\s+Gradient\s+R\s+N=\s+(\d+)$/) |
|
506
|
0 |
0 |
if ($gradientflag == 1 and /^\s+((?:-*\d\.\d+E-*\+*\d{2,}\s+){1,5})/) |
|
511
|
0 |
0 |
if $counter == 3 * $$fchk{'NATOMS'} |
|
516
|
0 |
0 |
if (/Redundant\s+Internal\s+Gradient\s+R\s+N=\s+(\d+)$/) |
|
521
|
0 |
0 |
if ($redintgradientflag == 1 and /^\s+((?:-*\d\.\d+E-*\+*\d{2,}\s+){1,5})/) |
|
526
|
0 |
0 |
if $counter == $$fchk{'NREDINT'} |
|
533
|
0 |
0 |
if (/Cartesian\s+Force\s+Constants\s+R\s+N=\s+(\d+)$/) |
|
539
|
0 |
0 |
if ($hessflag == 1 and /^\s+((?:-*\d\.\d+E-*\+*\d{2,}\s+){1,5})/) |
|
543
|
0 |
0 |
unless $row == $col |
|
545
|
0 |
0 |
if ($row == $col) |
|
550
|
0 |
0 |
if $counter == $hesstot |
|
557
|
0 |
0 |
if (/Redundant\s+Internal\s+Force\s+Constants\s+R\s+N=\s+(\d+)$/) |
|
563
|
0 |
0 |
if ($redinthessflag == 1 and /^\s+((?:-*\d\.\d+E-*\+*\d{2,}\s+){1,5})/) |
|
567
|
0 |
0 |
unless $row == $col |
|
569
|
0 |
0 |
if ($row == $col) |
|
574
|
0 |
0 |
if $counter == $redinthesstot |
|
579
|
0 |
0 |
if (/^IRC\sNum\sresults\sper\sgeometry\s+I\s+(\d+)/) |
|
584
|
0 |
0 |
if (/^IRC\sNum\sgeometry\svariables\s+I\s+(\d+)/) |
|
595
|
0 |
0 |
if (/^IRC\spoint\s+\d+\sResults\sfor\seach\sgeom.*\s+R\s+N=\s+\d+/) |
|
600
|
0 |
0 |
if ($ircresultsflag == 1 and /^\s+((?:-*\d\.\d+E-*\+*\d{2,}\s+){1,5})/) |
|
605
|
0 |
0 |
if ($counter % 2) { } |
|
612
|
0 |
0 |
if $counter == $ircresults * $$fchk{'IRCPOINTS'} |
|
616
|
0 |
0 |
if (/^IRC\spoint\s+\d+\sGeometries\s+R\s+N=\s+\d+/) |
|
622
|
0 |
0 |
if ($ircgeomflag == 1 and /^\s+((?:-*\d\.\d+E-*\+*\d{2,}\s+){1,5})/) |
|
626
|
0 |
0 |
if $#{$$fchk{'IRCCOORD'}[$geomcount][$counter];} == 2 |
|
627
|
0 |
0 |
if ($counter == $$fchk{'NATOMS'}) |
|
631
|
0 |
0 |
if $geomcount == $$fchk{'IRCPOINTS'} |
|
636
|
0 |
0 |
if (/IRC\spoint\s+\d+\sGradient\sat\seach\sgeom.*\s+R\s+N=\s+\d+/) |
|
642
|
0 |
0 |
if ($ircgradientflag == 1 and /^\s+((?:-*\d\.\d+E-*\+*\d{2,}\s+){1,5})/) |
|
647
|
0 |
0 |
if ($counter == 3 * $$fchk{'NATOMS'}) |
|
651
|
0 |
0 |
if $geomcount == $$fchk{'IRCPOINTS'} |
|
665
|
0 |
0 |
unless defined $value |