<div dir="ltr"><div class="gmail_default" style="font-family:"comic sans ms",sans-serif">Hello, </div><div class="gmail_default" style="font-family:"comic sans ms",sans-serif">   Here I am facing a problem with the conical intersection optimization in molpro. I have already optmized the conical intersection between 1.1 and 2.1 state for my molecule using 6-31+G* basis. I wanted to restart the optmization with higher basis (6-311++G**) with the same wavefunction file. But in the new calculation it says that gradient difference is zero, although the gradient difference is not zero.</div><div class="gmail_default" style="font-family:"comic sans ms",sans-serif">I have attached the output file. Please sometell how how can i restart the optimization calculation from the last wavefunction file.</div><div class="gmail_default" style="font-family:"comic sans ms",sans-serif"><br></div><div class="gmail_default"><div class="gmail_default"><font face="comic sans ms, sans-serif">1PROGRAM * FORCE (Gradient of the energy)</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> SA-MCSCF information from   5100.1</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Orbitals from record     2142.2</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Number of closed-shell orbitals: 20 ( 20 )</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Number of active orbitals:     9 (  9 )</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Number of occupied orbitals:   29 ( 29 )</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Number of electrons= 50   Singlet   Space symmetry=1    Wavefunction type: SA-MCSCF</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> End of calculation of the energy gradient  ,IREST=  0</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> SA-MC NACME FOR STATES 1.1 - 2.1</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Atom      dE/dx        dE/dy        dE/dz</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">  1     0.000000105     56.272372149     -0.000001764</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">  2     0.000001217    -21.101914882     0.000001845</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">  3     -0.000000595     3.764607970     -0.000000240</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">  4     0.000000391     -7.039822842     -0.000000793</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">  5     -0.000000242     0.409916658     0.000000220</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">  6     0.000000415     4.575180594     0.000000269</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">  7     -0.000000048     -0.059813755     -0.000000108</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">  8     0.000000043     -1.558319623     0.000000002</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">  9     -0.000000041     -1.654260759     0.000000007</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 10     0.000000011     -0.180719557     0.000000005</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 11     -0.000000012     0.692964467     -0.000000024</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 12     0.000000000     -0.597530184     0.000000010</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 13     -0.000001865    -14.988805646     0.000001291</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 14     0.000000620    -18.502384573     -0.000000720</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Saving Derivative Coupling on record  6100.1</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> **********************************************************************************************************************************</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> DATASETS  * FILE  NREC  LENGTH (MB)  RECORD NAMES</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">       1    24    273.67    500    701    610    900    950    970   1002    129    960   1100   </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">                     VAR   GEOM   BASINP  SYMINP   ZMAT   AOBASIS  BASIS   P2S   ABASIS    S </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">                     1400   1410   1200   1210   1080   1600   1650   1300   1700   1380   </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">                      T     V    H0    H01   AOSYM   SMH   MOLCAS   ERIS   OPER   JKOP   </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">                     5100   5101   5102   6100   </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">                    CPSAMC  CPSAMC  CPSAMC   </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">       2    15     6.75    500    610    700   1000    520   2100   2140   5300   5400   5450   </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">                     VAR   BASINP   GEOM   BASIS  MCVARS   RHF   MCSCF   HESS   FREQ   NMOD   </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">                     701   1001   2141   1002   2142   </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">                     GEOM   BASIS   MCSCF   BASIS   MCSCF   </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> PROGRAMS  *     TOTAL   FORCE   MULTI   MULTI    INT  RESTART</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> CPU TIMES  *    198.77   82.60   63.73   41.01   11.09    0.02</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> REAL TIME  *    217.95 SEC</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> DISK USED  *    783.69 MB    </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> **********************************************************************************************************************************</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">1PROGRAM * FORCE (Gradient of the energy)</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> SA-MCSCF information from   5101.1</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Orbitals from record     2142.2</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Number of closed-shell orbitals: 20 ( 20 )</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Number of active orbitals:     9 (  9 )</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Number of occupied orbitals:   29 ( 29 )</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Number of electrons= 50   Singlet   Space symmetry=1    Wavefunction type: SA-MCSCF</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> End of calculation of the energy gradient  ,IREST=  0</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> SA-MC GRADIENT FOR STATE 1.1</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Atom      dE/dx        dE/dy        dE/dz</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">  1     0.000869227     -0.000000004     -0.021470420</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">  2     0.015014656     0.000000002     0.022286282</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">  3     -0.007262367     -0.000000002     -0.003049797</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">  4     0.004966562     0.000000002     -0.009770188</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">  5     -0.003021970     -0.000000000     0.002777652</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">  6     0.004942367     -0.000000001     0.003349967</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">  7     -0.000515464     0.000000000     -0.001251074</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">  8     0.000504942     0.000000001     0.000034950</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">  9     -0.000471720     0.000000001     0.000101498</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 10     0.000091842     0.000000000     0.000048943</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 11     -0.000113342     -0.000000001     -0.000308689</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 12     -0.000000824     0.000000000     0.000081167</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 13     -0.022676793     0.000000000     0.015955384</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 14     0.007672883     0.000000001     -0.008785675</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Nuclear force contribution to virial =     -0.108137692</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Saving gradient on record  6100.1</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> **********************************************************************************************************************************</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> DATASETS  * FILE  NREC  LENGTH (MB)  RECORD NAMES</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">       1    24    273.67    500    701    610    900    950    970   1002    129    960   1100   </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">                     VAR   GEOM   BASINP  SYMINP   ZMAT   AOBASIS  BASIS   P2S   ABASIS    S </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">                     1400   1410   1200   1210   1080   1600   1650   1300   1700   1380   </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">                      T     V    H0    H01   AOSYM   SMH   MOLCAS   ERIS   OPER   JKOP   </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">                     5100   5101   5102   6100   </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">                    CPSAMC  CPSAMC  CPSAMC   </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">       2    15     6.75    500    610    700   1000    520   2100   2140   5300   5400   5450   </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">                     VAR   BASINP   GEOM   BASIS  MCVARS   RHF   MCSCF   HESS   FREQ   NMOD   </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">                     701   1001   2141   1002   2142   </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">                     GEOM   BASIS   MCSCF   BASIS   MCSCF   </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> PROGRAMS  *     TOTAL   FORCE   FORCE   MULTI   MULTI    INT  RESTART</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> CPU TIMES  *    274.17   75.40   82.60   63.73   41.01   11.09    0.02</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> REAL TIME  *    294.50 SEC</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> DISK USED  *    783.69 MB    </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> **********************************************************************************************************************************</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">1PROGRAM * FORCE (Gradient of the energy)</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> SA-MCSCF information from   5102.1</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Orbitals from record     2142.2</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Number of closed-shell orbitals: 20 ( 20 )</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Number of active orbitals:     9 (  9 )</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Number of occupied orbitals:   29 ( 29 )</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Number of electrons= 50   Singlet   Space symmetry=1    Wavefunction type: SA-MCSCF</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> End of calculation of the energy gradient  ,IREST=  0</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> SA-MC GRADIENT FOR STATE 2.1</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Atom      dE/dx        dE/dy        dE/dz</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">  1     -0.003777920     0.000000005     0.052182605</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">  2     -0.035676146     -0.000000003     -0.054348524</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">  3     0.017296700     0.000000001     0.006832561</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">  4     -0.011215227     -0.000000002     0.023311497</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">  5     0.007140264     0.000000000     -0.006591595</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">  6     -0.012023647     0.000000002     -0.007712246</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">  7     0.001281520     0.000000000     0.003161410</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">  8     -0.001291354     -0.000000001     -0.000049447</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">  9     0.001230171     -0.000000001     -0.000197751</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 10     -0.000342478     0.000000000     -0.000156326</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 11     0.000372492     0.000000000     0.000674910</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 12     -0.000015912     0.000000000     -0.000306495</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 13     0.055093723     -0.000000000     -0.037878223</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 14     -0.018072185     -0.000000001     0.021077624</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Nuclear force contribution to virial =     0.254249802</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Saving gradient on record  6100.1</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Reading OPTCONICAL information from record  6100.1</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Gradient Difference </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    0.0000000000     0.0000000000     0.0000000000</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    0.0000000000     0.0000000000     0.0000000000</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    0.0000000000     0.0000000000     0.0000000000</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    0.0000000000     0.0000000000     0.0000000000</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    0.0000000000     0.0000000000     0.0000000000</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    0.0000000000     0.0000000000     0.0000000000</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    0.0000000000     0.0000000000     0.0000000000</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    0.0000000000     0.0000000000     0.0000000000</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    0.0000000000     0.0000000000     0.0000000000</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    0.0000000000     0.0000000000     0.0000000000</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    0.0000000000     0.0000000000     0.0000000000</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    0.0000000000     0.0000000000     0.0000000000</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    0.0000000000     0.0000000000     0.0000000000</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    0.0000000000     0.0000000000     0.0000000000</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Energy Difference at present geometry:     -0.0009579212</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Derivative Coupling before scaling</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    -0.0000021151    -0.0000000000    -0.0000022565</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    0.0000100614    -0.0000000000     0.0000013684</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    -0.0000037553    -0.0000000010    -0.0000068233</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    -0.0000031298     0.0000000003     0.0000068001</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    -0.0000051667     0.0000000011     0.0000088483</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    -0.0000054835    -0.0000000001    -0.0000090224</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    0.0000110811    -0.0000000002     0.0000002499</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    0.0000000603     0.0000000001     0.0000003953</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    0.0000005906     0.0000000001    -0.0000008236</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    -0.0000000105    -0.0000000001    -0.0000002449</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    0.0000003732    -0.0000000000     0.0000002034</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    -0.0000005379     0.0000000001    -0.0000000429</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    -0.0000033450    -0.0000000001     0.0000023024</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    0.0000013771    -0.0000000001    -0.0000009543</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Derivative Coupling after scaling</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    0.0000000020     0.0000000000     0.0000000022</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    -0.0000000096     0.0000000000    -0.0000000013</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    0.0000000036     0.0000000000     0.0000000065</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    0.0000000030    -0.0000000000    -0.0000000065</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    0.0000000049    -0.0000000000    -0.0000000085</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    0.0000000053     0.0000000000     0.0000000086</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    -0.0000000106     0.0000000000    -0.0000000002</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    -0.0000000001    -0.0000000000    -0.0000000004</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    -0.0000000006    -0.0000000000     0.0000000008</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    0.0000000000     0.0000000000     0.0000000002</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    -0.0000000004     0.0000000000    -0.0000000002</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    0.0000000005    -0.0000000000     0.0000000000</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    0.0000000032     0.0000000000    -0.0000000022</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    -0.0000000013     0.0000000000     0.0000000009</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Upper State Gradient</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    -0.0000021151    -0.0000000000    -0.0000022565</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    0.0000100614    -0.0000000000     0.0000013684</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    -0.0000037553    -0.0000000010    -0.0000068233</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    -0.0000031298     0.0000000003     0.0000068001</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    -0.0000051667     0.0000000011     0.0000088483</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    -0.0000054835    -0.0000000001    -0.0000090224</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    0.0000110811    -0.0000000002     0.0000002499</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    0.0000000603     0.0000000001     0.0000003953</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    0.0000005906     0.0000000001    -0.0000008236</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    -0.0000000105    -0.0000000001    -0.0000002449</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    0.0000003732    -0.0000000000     0.0000002034</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    -0.0000005379     0.0000000001    -0.0000000429</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    -0.0000033450    -0.0000000001     0.0000023024</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">    0.0000013771    -0.0000000001    -0.0000009543</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Overlap between normalized GD and DC:          NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Overlap between ortho-normalized GD and DC:       NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Gradient inside Branching Plane</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">         NaN         NaN         NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">         NaN         NaN         NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">         NaN         NaN         NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">         NaN         NaN         NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">         NaN         NaN         NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">         NaN         NaN         NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">         NaN         NaN         NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">         NaN         NaN         NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">         NaN         NaN         NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">         NaN         NaN         NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">         NaN         NaN         NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">         NaN         NaN         NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">         NaN         NaN         NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">         NaN         NaN         NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Gradient inside Intersection Space</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">         NaN         NaN         NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">         NaN         NaN         NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">         NaN         NaN         NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">         NaN         NaN         NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">         NaN         NaN         NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">         NaN         NaN         NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">         NaN         NaN         NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">         NaN         NaN         NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">         NaN         NaN         NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">         NaN         NaN         NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">         NaN         NaN         NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">         NaN         NaN         NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">         NaN         NaN         NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">         NaN         NaN         NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Final Gradient for Step</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">         NaN         NaN         NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">         NaN         NaN         NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">         NaN         NaN         NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">         NaN         NaN         NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">         NaN         NaN         NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">         NaN         NaN         NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">         NaN         NaN         NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">         NaN         NaN         NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">         NaN         NaN         NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">         NaN         NaN         NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">         NaN         NaN         NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">         NaN         NaN         NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">         NaN         NaN         NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">         NaN         NaN         NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> **********************************************************************************************************************************</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> DATASETS  * FILE  NREC  LENGTH (MB)  RECORD NAMES</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">       1    24    273.67    500    701    610    900    950    970   1002    129    960   1100   </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">                     VAR   GEOM   BASINP  SYMINP   ZMAT   AOBASIS  BASIS   P2S   ABASIS    S </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">                     1400   1410   1200   1210   1080   1600   1650   1300   1700   1380   </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">                      T     V    H0    H01   AOSYM   SMH   MOLCAS   ERIS   OPER   JKOP   </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">                     5100   5101   5102   6100   </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">                    CPSAMC  CPSAMC  CPSAMC   </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">       2    15     6.75    500    610    700   1000    520   2100   2140   5300   5400   5450   </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">                     VAR   BASINP   GEOM   BASIS  MCVARS   RHF   MCSCF   HESS   FREQ   NMOD   </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">                     701   1001   2141   1002   2142   </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">                     GEOM   BASIS   MCSCF   BASIS   MCSCF   </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> PROGRAMS  *     TOTAL   FORCE   FORCE   FORCE   MULTI   MULTI    INT  RESTART</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> CPU TIMES  *    341.52   67.34   75.40   82.60   63.73   41.01   11.09    0.02</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> REAL TIME  *    362.08 SEC</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> DISK USED  *    783.69 MB    </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> **********************************************************************************************************************************</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> PROGRAM * OPT (Geometry optimization)   Authors: F. Eckert and H.-J. Werner</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Max step sizes:   0.050 (TOTAL)   0.050 (DISTANCES)   0.500 (ANGLES)</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> BFGS update of hessian</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Geometry optimization using start command=MULTI</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Geometry written to block  1 of record 701</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> *** Long output written to logfile /home/jyotirmoy/NACME_aniline/new_basis/aniline_ci_1_2_opt.log ***</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Making model hessian for cartesian coordinates</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Quadratic Steepest Descent - Minimum Search</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> ? Error</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> ? Error in assigning eigenvector</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> ? The problem occurs in dis1</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> GLOBAL ERROR fehler on processor  0                      </font></div></div><div><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><b><span style="font-family:"comic sans ms",sans-serif;background-color:rgb(255,0,0)">Mr. Jyotirmoy Ray<br>Int. PhD. student<br>SGR's lab<br>Inorganic & Physical Chemistry Unit<br>Indian Institute of Science, Bangalore<br>Pin-560 012<br>Mobile No. : 9902235995</span></b><br></div></div></div></div></div>
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