#! /bin/bash

module load gaussian16

g16 << eor

%chk=$SGE_O_WORKDIR/$JOB_NAME
%nproc=$NSLOTS
%mem=4GB
# m06/cc-pvdz opt=tight freq=noraman scrf=(pcm,solvent=toluene) int=ultrafine empiricaldispersion=gd3

CP4 no ligands opt freq

0 1
27       1.286618000      0.057681000      0.248455000
27      -1.205130000      0.035915000     -0.071691000
6        2.954258000     -0.241452000     -0.268531000
6       -2.712809000     -0.902455000      0.065307000
6        0.211759000     -2.556599000     -0.480920000
6        1.259900000      1.916852000      0.162390000
6       -1.750602000      1.678916000     -0.672348000
6       -0.664467000      0.110071000      1.602369000
6       -0.393588000     -1.489125000     -1.340320000
6        0.227091000     -0.239564000     -1.344230000
8        3.991925000     -0.501702000     -0.676547000
8       -3.666876000     -1.540061000      0.142532000
6        1.228066000     -1.918836000      0.466769000
8        1.214851000      3.051559000      0.057720000
8       -2.122138000      2.709671000     -1.018259000
8       -0.287490000      0.217019000      2.698284000
1        0.343816000      0.413831000     -2.219049000
1       -1.014840000     -1.790368000     -2.195584000
1        2.194221000     -2.446071000      0.427476000
1        0.912794000     -1.921442000      1.528687000
1        0.715495000     -3.279950000     -1.150276000
1       -0.551489000     -3.141825000      0.063361000

eor

