mcdlaodir_h2o2 - OpenGrok cross reference for /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test_cc/mcdlaodir_h2o2

113    GREP="egrep -a"
115    GREP="egrep"
119 CRIT1=`$GREP "Total SCF * energy\: * \-15(0| )\.7547008696" $log | wc -l`
120 CRIT2=`$GREP "Total MP2 * energy\: * \-151\.0268782344" $log | wc -l`
121 CRIT3=`$GREP "Total CCSD * energy\: * \-151\.0371293407" $log | wc -l`
127 CRIT1=`$GREP "A oper\.\: YDIPLEN \(unrel\.\)\( (\-0| \-)\.27481\)\, symm\. 2" $log | wc -l`
128 CRIT2=`$GREP "B oper\.\: ZANGMOM \(unrel\.\)\( * (0| )\.00000\)\, symm\. 1" $log | wc -l`
129 CRIT3=`$GREP "C oper\.\: XDIPLEN \(unrel\.\)\( * (0| )\.27481\)\, symm\. 2" $log | wc -l`
130 CRIT4=`$GREP "CCSD * B term contribution \(au\)\: * (\-0| \-)\.15024322 \(antisym\) " $log | wc -l`
136 CRIT1=`$GREP "A oper\.\: ZDIPLEN \(unrel\.\)\( (\-0| \-)\.27481\)\, symm\. 1" $log | wc -l`
137 CRIT2=`$GREP "B oper\.\: XANGMOM \(unrel\.\)\( * (0| )\.00000\)\, symm\. 2" $log | wc -l`
138 CRIT3=`$GREP "C oper\.\: YDIPLEN \(unrel\.\)\( * (0| )\.27481\)\, symm\. 2" $log | wc -l`
139 CRIT4=`$GREP "CCSD * B term contribution \(au\)\: * (0| )\.00415747 \(antisym\) " $log | wc -l`
145 CRIT1=`$GREP "A oper\.\: XDIPLEN \(unrel\.\)\( (\-0| \-)\.27481\)\, symm\. 2" $log | wc -l`
146 CRIT2=`$GREP "B oper\.\: ZANGMOM \(unrel\.\)\( * (0| )\.00000\)\, symm\. 1" $log | wc -l`
147 CRIT3=`$GREP "C oper\.\: YDIPLEN \(unrel\.\)\( * (0| )\.27481\)\, symm\. 2" $log | wc -l`
148 CRIT4=`$GREP "CCSD * B term contribution \(au\)\: * (0| )\.28543041 \(antisym\) " $log | wc -l`
154 CRIT1=`$GREP "A oper\.\: ZDIPLEN \(unrel\.\)\( (\-0| \-)\.27481\)\, symm\. 1" $log | wc -l`
155 CRIT2=`$GREP "B oper\.\: YANGMOM \(unrel\.\)\( * (0| )\.00000\)\, symm\. 2" $log | wc -l`
156 CRIT3=`$GREP "C oper\.\: XDIPLEN \(unrel\.\)\( * (0| )\.27481\)\, symm\. 2" $log | wc -l`
157 CRIT4=`$GREP "CCSD * B term contribution \(au\)\: * (0| )\.04840739 \(antisym\) " $log | wc -l`
163 CRIT1=`$GREP "A oper\.\: YDIPLEN \(unrel\.\)\( (\-0| \-)\.27481\)\, symm\. 2" $log | wc -l`
164 CRIT2=`$GREP "B oper\.\: ZANGMOM \(relax\.\)\( * (0| )\.00000\)\, symm\. 1" $log | wc -l`
165 CRIT3=`$GREP "C oper\.\: XDIPLEN \(unrel\.\)\( * (0| )\.27481\)\, symm\. 2" $log | wc -l`
166 CRIT4=`$GREP "CCSD * B term contribution \(au\)\: * (\-0| \-)\.15244209 \(antisym\) " $log | wc -l`
172 CRIT1=`$GREP "A oper\.\: ZDIPLEN \(unrel\.\)\( (\-0| \-)\.27481\)\, symm\. 1" $log | wc -l`
173 CRIT2=`$GREP "B oper\.\: XANGMOM \(relax\.\)\( * (0| )\.00000\)\, symm\. 2" $log | wc -l`
174 CRIT3=`$GREP "C oper\.\: YDIPLEN \(unrel\.\)\( * (0| )\.27481\)\, symm\. 2" $log | wc -l`
175 CRIT4=`$GREP "CCSD * B term contribution \(au\)\: * (0| )\.00435416 \(antisym\) " $log | wc -l`
181 CRIT1=`$GREP "A oper\.\: XDIPLEN \(unrel\.\)\( (\-0| \-)\.27481\)\, symm\. 2" $log | wc -l`
182 CRIT2=`$GREP "B oper\.\: ZANGMOM \(relax\.\)\( * (0| )\.00000\)\, symm\. 1" $log | wc -l`
183 CRIT3=`$GREP "C oper\.\: YDIPLEN \(unrel\.\)\( * (0| )\.27481\)\, symm\. 2" $log | wc -l`
184 CRIT4=`$GREP "CCSD * B term contribution \(au\)\: * (0| )\.28369485 \(antisym\) " $log | wc -l`
190 CRIT1=`$GREP "A oper\.\: ZDIPLEN \(unrel\.\)\( (\-0| \-)\.27481\)\, symm\. 1" $log | wc -l`
191 CRIT2=`$GREP "B oper\.\: YANGMOM \(relax\.\)\( * (0| )\.00000\)\, symm\. 2" $log | wc -l`
192 CRIT3=`$GREP "C oper\.\: XDIPLEN \(unrel\.\)\( * (0| )\.27481\)\, symm\. 2" $log | wc -l`
193 CRIT4=`$GREP "CCSD * B term contribution \(au\)\: * (0| )\.04970364 \(antisym\) " $log | wc -l`
199 CRIT1=`$GREP "A oper\.\: YDIPLEN \(unrel\.\)\( (\-0| \-)\.27481\)\, symm\. 2" $log | wc -l`
200 CRIT2=`$GREP "B oper\.\: dh\/dBZ * \(relax\.\)\( * (0| )\.00000\)\, symm\. 1" $log | wc -l`
201 CRIT3=`$GREP "C oper\.\: XDIPLEN \(unrel\.\)\( * (0| )\.27481\)\, symm\. 2" $log | wc -l`
202 CRIT4=`$GREP "CCSD * B term contribution \(au\)\: * (\-0| \-)\.06768242 \(antisym\) " $log | wc -l`
208 CRIT1=`$GREP "A oper\.\: ZDIPLEN \(unrel\.\)\( (\-0| \-)\.27481\)\, symm\. 1" $log | wc -l`
209 CRIT2=`$GREP "B oper\.\: dh\/dBX * \(relax\.\)\( * (0| )\.00000\)\, symm\. 2" $log | wc -l`
210 CRIT3=`$GREP "C oper\.\: YDIPLEN \(unrel\.\)\( * (0| )\.27481\)\, symm\. 2" $log | wc -l`
211 CRIT4=`$GREP "CCSD * B term contribution \(au\)\: * (0| )\.00269916 \(antisym\) " $log | wc -l`
217 CRIT1=`$GREP "A oper\.\: XDIPLEN \(unrel\.\)\( (\-0| \-)\.27481\)\, symm\. 2" $log | wc -l`
218 CRIT2=`$GREP "B oper\.\: dh\/dBZ * \(relax\.\)\( * (0| )\.00000\)\, symm\. 1" $log | wc -l`
219 CRIT3=`$GREP "C oper\.\: YDIPLEN \(unrel\.\)\( * (0| )\.27481\)\, symm\. 2" $log | wc -l`
220 CRIT4=`$GREP "CCSD * B term contribution \(au\)\: * (0| )\.11685156 \(antisym\) " $log | wc -l`
226 CRIT1=`$GREP "A oper\.\: ZDIPLEN \(unrel\.\)\( (\-0| \-)\.27481\)\, symm\. 1" $log | wc -l`
227 CRIT2=`$GREP "B oper\.\: dh\/dBY * \(relax\.\)\( * (0| )\.00000\)\, symm\. 2" $log | wc -l`
228 CRIT3=`$GREP "C oper\.\: XDIPLEN \(unrel\.\)\( * (0| )\.27481\)\, symm\. 2" $log | wc -l`
229 CRIT4=`$GREP "CCSD * B term contribution \(au\)\: * (0| )\.01773236 \(antisym\) " $log | wc -l`
235 CRIT1=`$GREP "\| \^1A * \| * 1 * \| * (0| )\.2321690 * \| * 6\.31764 * \| * 50955\.206 * \| * 94\.8…
236 CRIT2=`$GREP "\| \^1B * \| * 1 * \| * (0| )\.2748092 * \| * 7\.47794 * \| * 60313\.641 * \| * 93\.1…
237 CRIT3=`$GREP "\| \^1A * \| * 1 * \| * (0| )\.0018662 * \| * (0| )\.0002888 * \| * Z * \|" $log | wc…
238 CRIT4=`$GREP "\| \^1B * \| * 1 * \| * (0| )\.0561623 * \| * (0| )\.0102893 * \| * \(X\,Y\) * \|" $l…
244 CRIT1=`$GREP "AO-direct calculation" $log | wc -l`