Hello,<br><br>This following is my input file:<br>***,C24H32N16Co2 <br>memory,250,m<br>gprint,basis,orbital<br>geomtyp=xyz<br>geometry={<br>74 <br>This is a geometry input for coco<br>Co -1.508844 -0.116573 0.290916
<br>N -1.090291 -1.969476 1.441869<br>N -2.554343 -1.604492 -0.649692<br>N -2.739269 0.922000 -1.168581<br>N -0.165848 1.379741 0.787978<br>N 0.167249 -0.557671 -0.981843<br>N -
2.846370 0.377280 1.858538<br>C -0.397053 -2.136197 2.710564<br>C -1.546738 -3.012396 0.878328<br>C -2.366101 -2.878586 -0.298860<br>C -3.328666 -1.303505 -1.681699<br>C -3.424530
0.139889 -1.926791<br>C -2.866252 2.364474 -1.390237<br>Co 1.595606 0.492434 0.214456<br>N -0.315512 2.150806 1.716661<br>N 0.416364 -1.633784 -1.437981<br>C -3.596112 0.412835
2.694348<br>C 0.682533 -1.106502 2.930401<br>H 0.001758 -3.020418 2.739574<br>H -1.040116 -2.077075 3.433364<br>H -1.354532 -3.853443 1.222437<br>C -2.960827 -3.909835 -1.013674
<br>C -3.957983 -2.286727 -2.418478<br>H -3.959245 0.478567 -2.606978<br>C -3.561236 2.977903 -0.207262<br>H -1.946185 2.768229 -1.408383<br>H -3.379138 2.591000 -2.170447<br>N
1.608618 -1.048289 1.797894<br>N 3.155618 -0.797243 -0.242629<br>N 2.527970 1.325951 -1.580004<br>N 2.788754 1.715628 1.441164<br>N -0.469506 2.880925 2.581314<br>N 0.661328
-2.690002 -1.855579<br>C -4.593750 0.431135 3.764897<br>H 0.273760 -0.234761 3.055950<br>H 1.174983 -1.324869 3.736333<br>H -2.816573 -4.797213 -0.776013<br>C -3.745120 -3.598245
-2.050769<br>H -4.505285 -2.072986 -3.138629<br>H -4.430472 2.561898 -0.087579<br>H -3.037945 2.822057 0.594496<br>N -3.729883 4.412080 -0.410405<br>C 2.539456 -1.893717 1.712174
<br>C 3.869737 -0.593009 -1.348646<br>C 3.405850 -1.836743 0.546387<br>C 3.470160 0.626512 -2.067486<br>C 2.155498 2.540866 -2.295498<br>C 3.607267 2.182293 2.031527<br>H -
4.906705 1.334422 3.790504<br>H -5.321342 -0.190927 3.609231<br>H -4.004283 0.471782 4.512264<br>H -4.158665 -4.278484 -2.532277<br>H 2.666299 -2.534476 2.373471<br>C 4.855458
-1.469338 -1.733716<br>C 4.402172 -2.758567 0.217462<br>H 3.894982 0.879184 -2.854963<br>H 2.784875 2.698754 -3.017947<br>H 2.191812 3.298628 -1.691010<br>C 0.766959 2.408353
-2.855076<br>C 4.681972 2.757640 2.838379<br>H 5.344757 -1.323502 -2.511778<br>C 5.102669 -2.573983 -0.936807<br>H 4.583869 -3.480860 0.773799<br>H 0.155941 2.336991 -2.060449
<br>H 0.753357 1.615571 -3.397667<br>N 0.435113 3.630489 -3.591453<br>H 4.419789 3.699144 2.912206<br>H 5.458219 2.806181 2.275479<br>H 4.970081 1.897392 3.191919<br>H
5.747822 -3.193370 -1.190448<br>H -4.550153 4.577018 -0.958048<br>H -2.930993 4.777285 -0.888413<br>H 0.251014 4.370139 -2.944067<br>H 1.203624 3.884995 -4.178517}<br><br>basis <br>
Co=ECP2<br>C=sto-3G<br>N=sto-3G<br>H=sto-3G<br>end <br><br>uhf <br>occ,173;closed,167;wf,340,1,6;<br><br>multi <br>occ,173;closed,163;core,155; <br>wf,340,1,6;<br><br>mrci <br>occ,173;closed,163;core,155;
<br>wf,340,1,6;<br><br> When performing this calculation, I got the following error:<br><br>Number of core orbitals: 155 (155 )<br> Number of closed-shell orbitals: 8 ( 8 )<br> Number of active orbitals: 10 ( 10 )
<br> Number of external orbitals: 85 ( 85 )<br> <br> State symmetry 1<br> <br> Number of electrons: 14 Spin symmetry=Septet Space symmetry=1<br> Number of states: 1 <br> Number of CSFs: 210 ( 210 determinants, 210 intermediate states)
<br> CI vector dump at record 1.1 <br> <br> Valence orbitals read from record 2200.2 Type=UHF/NATURAL (state 1.1)<br> Frozen core orbitals read from record 2200.2 Type=UHF/NATURAL (state 1.1
)<br><br> ?ERROR IN RESERVE_DUMP: NO RECORD GIVEN<br><br> ERROR EXIT<br> CURRENT STACK: MAIN<br><br>Could anyone tell me the reason?<br>Thanks a lot.<br>mingwei<br>