<div dir="ltr">Dear all <br> i want to do analytic freq. calculation of phenyl carboxylate preceeded by optimization<br clear="all">after the optimization program does a single point cas calculation without symmetry before proceeding to freq. calculation<br>
in this this stage it gives me a strange error i dont know meaning of this error can any one tell me how to get rid of<br>this proplem keeping analytic frequency calculation alive <br>following is the input i run<br><br>***,phenylcarboxylate radical<br>
print,basis,orbital,civector<br>memory,32,m<br>geomtyp=xyz ! use cartesian coordinates xmol style<br>geometry={<br>14 ! Number of atoms<br>C7H5O2<br> C -0.1806255895 0.0117360252 0.0000000000<br>
C 0.4995488399 -1.2111062522 0.0000000000<br> C 0.5261988585 1.2098454933 0.0000000000<br> C 1.8917839087 -1.2241637540 0.0000000000<br> C 1.9160675437 1.1931179634 0.0000000000<br>
C 2.5982967455 -0.0202396518 0.0000000000<br> H -0.0593724577 -2.1361099047 0.0000000000<br> H -0.0103343950 2.1483743051 0.0000000000<br> H 2.4235312970 -2.1656380421 0.0000000000<br>
H 2.4662107630 2.1241484092 0.0000000000<br> H 3.6800753435 -0.0303699199 0.0000000000<br> C -1.6519198031 0.0295431709 0.0000000000<br> O -2.3413486151 1.0686477886 0.0000000000<br>
O -2.3645940641 -0.9946249081 0.0000000000<br>}<br><br>basis=cc-pvdz<br><br>{hf;<br>wf,63,1,1}<br><br>{casscf;<br>occ,27,8;<br>closed,25,0;<br>wf,63,1,1;state,3}<br><br>{rs2;<br>occ,27,8;<br>core,25,0;state,1,1}<br>
<br>optg<br><br>nosym<br><br>{casscf;<br>maxiter,40;<br>occ,35;<br>closed,25;<br>wf,63,1,1;<br>cpmcscf,hess,accu=1d-5}<br><br>{rs2;<br>occ,35;<br>core,25;<br>wf,63,1,1}<br><br>frequencies<br><br>put,molden,phenylcarboxylate.molden<br>
<br>the error message is<br><br style="background-color: rgb(255, 255, 153);"><span style="background-color: rgb(255, 255, 153);"> ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME</span><br style="background-color: rgb(255, 255, 153);">
<br style="background-color: rgb(255, 255, 153);"><span style="background-color: rgb(255, 255, 153);"> 1 50 30 0 -417.64683450 -417.76756099 -0.12072648 0.56509224 0.00551904 0.00191977 0.58D+00 80.64</span><br style="background-color: rgb(255, 255, 153);">
<span style="background-color: rgb(255, 255, 153);"> zz= 1405.81708005986 nterm= 10001</span><br style="background-color: rgb(255, 255, 153);"><span style="background-color: rgb(255, 255, 153);"> ? Error</span><br style="background-color: rgb(255, 255, 153);">
<span style="background-color: rgb(255, 255, 153);"> ? Overflow in exponential generator</span><br style="background-color: rgb(255, 255, 153);"><span style="background-color: rgb(255, 255, 153);"> ? The problem occurs in muint2:updui</span><br style="background-color: rgb(255, 255, 153);">
<br style="background-color: rgb(255, 255, 153);"><span style="background-color: rgb(255, 255, 153);"> GLOBAL ERROR fehler on processor 0</span><br><br><br><br>-- <br><div dir="ltr"><div><font style="background-color: rgb(255, 255, 255);" color="#000099"><b><span><img src="https://mail.google.com/mail/photos/static/AD34hIhcHqedPAi1glmfo0UZkLnWwoaBKCw3o_nbXn9a5L4u2-0nk5ggJ8NGUE7_Sz3GLFz8-dfRAnhvpYHpZyAyAaUxkiZsN1oiPdT12lI0Ls6thvnNGJU"></span></b></font></div>
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