mkcrd.pl - Simple Perl code to extract Gaussian archive
Download
Example(How to use)
% mkcrd.pl < test.log > test.com
Source Code
#!/usr/bin/perl -- while(<>){/^\s1\\1\\/&&$x++;if($x){s/^\s//;s/\n$//;$a.=$_;}/\@$/&&last;}$\="\n";$_=$a;s/\\{2}\@$//;foreach(split/\\/){if(/^\s*$/){$y++&&print;}elsif($y==3){split/,/;printf($z++?"%-2s %16.10f %16.10f %16.10f\n":"%d %d\n",@_);}elsif($y){print;}}
Results
tail of test.log
1\1\GINC-NAGATO04\FOpt\RB3LYP\6-31G(d)\C7H12N1O1(1+)\PCUSER\17-Nov-200 7\0\\# 6d B3LYP/6-31G* opt optcyc=200 nosym\\Title for Gaussian98\\1,1 \C,2.4955818841,0.0202415116,-0.5090771213\C,0.5103496967,-0.039473111 1,0.7421050366\H,3.2797537785,0.139444892,0.262501106\H,2.9127425023,0 .3368598007,-1.4696633414\H,0.8359050511,0.0515231888,1.8062736444\H,- 0.5678900095,0.1622151392,0.7226333666\N,1.2696614529,0.7637552367,-0. 2056019311\C,1.4574409639,2.1582641574,0.1786644501\H,2.0336851049,2.2 709041152,1.1135455243\H,1.9836456675,2.6823230254,-0.6235560635\H,0.4 813086653,2.6342335714,0.3077072943\C,2.0041417496,-1.4288568981,-0.51 50475099\C,0.8446053571,-1.4262036214,0.3177820822\O,0.1199156364,-2.4 15162899,0.7205096415\C,1.9667853532,-2.319384516,-1.8163232928\C,2.88 93791271,-2.6696972915,-0.7305993717\H,2.3338192739,-1.795970312,-2.69 39323957\H,1.0691220929,-2.9103178685,-1.979217757\H,3.9449108047,-2.4 33416992,-0.8360183514\H,2.6913246821,-3.5456764273,-0.115363175\H,0.4 505200451,-3.2937536017,0.4406170246\\Version=AM64L-G03RevD.02\HF=-403 .6312715\RMSD=7.653e-09\RMSF=2.024e-05\Thermal=0.\Dipole=0.1921628,-1. 4302975,0.0380695\PG=C01 [X(C7H12N1O1)]\\@test.com
# 6d B3LYP/6-31G* opt optcyc=200 nosym Title for Gaussian98 1 1 C 2.4955818841 0.0202415116 -0.5090771213 C 0.5103496967 -0.0394731111 0.7421050366 H 3.2797537785 0.1394448920 0.2625011060 H 2.9127425023 0.3368598007 -1.4696633414 H 0.8359050511 0.0515231888 1.8062736444 H -0.5678900095 0.1622151392 0.7226333666 N 1.2696614529 0.7637552367 -0.2056019311 C 1.4574409639 2.1582641574 0.1786644501 H 2.0336851049 2.2709041152 1.1135455243 H 1.9836456675 2.6823230254 -0.6235560635 H 0.4813086653 2.6342335714 0.3077072943 C 2.0041417496 -1.4288568981 -0.5150475099 C 0.8446053571 -1.4262036214 0.3177820822 O 0.1199156364 -2.4151628990 0.7205096415 C 1.9667853532 -2.3193845160 -1.8163232928 C 2.8893791271 -2.6696972915 -0.7305993717 H 2.3338192739 -1.7959703120 -2.6939323957 H 1.0691220929 -2.9103178685 -1.9792177570 H 3.9449108047 -2.4334169920 -0.8360183514 H 2.6913246821 -3.5456764273 -0.1153631750 H 0.4505200451 -3.2937536017 0.4406170246 Version=AM64L-G03RevD.02 HF=-403.6312715 RMSD=7.653e-09 RMSF=2.024e-05 Thermal=0. Dipole=0.1921628,-1.4302975,0.0380695 PG=C01 [X(C7H12N1O1)]