<div dir="ltr">Dear molpro users<br> i tried to do partial optimization for the molecule C8H6F2 which is a subtituted quinone with ch2 and cf2 group at para position<br>i wrote zmat for this molecule and made only one of the variable (dihedral angle) inactive in the optg command the molecule belongs to c2 symmetry<br>
when i run the input it does single point energy calculation initially and when it comes to optimization stage it displays the following error message and exit<br> <span style="background-color: rgb(255, 255, 102);">The request for symmetry elements XY, cannot be honoured</span><br style="background-color: rgb(255, 255, 102);">
<span style="background-color: rgb(255, 255, 102);"> ? Error</span><br style="background-color: rgb(255, 255, 102);"><span style="background-color: rgb(255, 255, 102);"> ? Symmetry problem</span><br style="background-color: rgb(255, 255, 102);">
<span style="background-color: rgb(255, 255, 102);"> ? The problem occurs in zmatrix.f:zmat_orient</span><br>when i give nosym card at the begining of input file the program runs without any problem but i want to do partial optimization in C2 symmetry only<br>
i put the input file below<br><br>***,quinone in C2 geometry partial optimization<br>print,basis,orbitals,civector<br>angstrom<br>geometry={<br>X<br>X 1 1.0<br>C 2 XC3 1 90<br>C 2 XC4 1 90 3 B1<br>C 2 XC5 1 90 4 B2<br>
C 2 XC6 1 90 5 B3<br>C 2 XC7 1 90 6 B4<br>C 2 XC8 1 90 7 B5<br>X 3 1.0 2 90 1 0<br>C 3 C1 9 90 2 180<br>H 4 HC4 3 A32 2 180<br>H 5 HC5 4 A42 2 180<br>C 6 C2 5 A52 2 180<br>
H 7 HC7 6 A62 2 180<br>H 8 HC8 7 A72 2 180<br>H 10 H1 3 B6 4 D1<br>H 10 H1 3 -B6 4 D1<br>F 13 F1 6 B6 5 D1<br>F 13 F1 6 -B6 5 D1<br>}<br><br>A32 = 120.0<br>A42 = 120.0<br>
A52 = 120.0<br>A62 = 120.0<br>A72 = 120.0<br>XC3 = 1.3<br>XC6 = 1.3<br>XC4 = 1.3<br>XC5 = 1.3<br>XC7 = 1.3<br>XC8 = 1.3<br>HC4 = 1.08<br>HC8 = 1.08<br>HC5 = 1.08<br>HC7 = 1.08<br>C1 = 1.40<br>C2 = 1.40<br>B1 = 60.0<br>
B2 = 60.0<br>B3 = 60.0<br>B4 = 60.0<br>B5 = 60.0<br>H1 = 1.08<br>H2 = 1.08<br>F1 = 1.30<br>F2 = 1.30<br>B6 = 120.0<br>B7 = 120.0<br>D1 = 10<br><br>basis = vdz<br>hf<br>{optg;inactive,D1}<br>put,molden,ben_c2v.molden<br>
---<br><br><span style="background-color: rgb(255, 255, 102);">can any one help me to run partial optimization in C2 symmetry </span><br style="background-color: rgb(255, 255, 102);"><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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