ORCA+NBO联合调用出现NBO fails

wangdanbin

请问一下各位大佬，我遇到了跟某位坛友相同的情况。我写了个orca+nbo的脚本，看结果是有输出应该是正常调用了nbo的，但就是有这种问题出现：
“ NBO fails because pure AOs of differing angular symmetry have non-
negligible overlap.  The problem likes arises from the mislabeling
of these symmetries in the ESS/NBO interface (see LANG) or by an
error in the transformation of Cartesian to pure AOs in DFGORB.

NBO analysis completed in 0.01 CPU seconds (0 wall seconds)
Maximum scratch memory used by NBO was 40000 words (0.31 MB)
Stopping NBO...-------
TIMINGS
-------
“
这是那个错误：

这是输出：

没有错误输出，脚本应该没啥问题，附上脚本截图：

sobereva

如果是GENNBO（独立运行版NBO）也能做的计算，用Multiwfn载入ORCA产生的molden文件，用主功能100的子功能2里的相应选项产生.47文件，用GENNBO运行