%chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/gas/CONF34/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization propiconazole_RS CONF34 gas 0 1 Cl 1.1375399690 -0.2467152168 -2.4258601717 Cl 5.7238467295 -0.6051922277 0.2550353353 O -0.9504736929 -0.5046576210 -0.3568841718 O -0.6557360979 0.4635077623 1.6502307549 N -1.9443483510 2.0924952273 -0.3354571499 N -2.5778516211 2.6948164934 0.6761004185 N -4.0519647048 1.9744930947 -0.8545010679 C -0.2234765332 0.4718019059 0.3202792036 C -1.5460341693 -1.3763404718 0.5898390697 C -1.7129224499 -0.4599881591 1.7934246370 C -2.8342941815 -1.9412418887 0.0316726079 C -0.5307226929 1.8448410517 -0.3037919769 C 1.2750965565 0.1941069494 0.2736432863 C -3.5237692316 -2.8875294281 1.0084797289 C 1.9493377536 -0.1344911381 -0.9016859939 C 2.0321381988 0.2826764091 1.4379215644 C -4.7930184501 -3.4906358127 0.4253107780 C 3.3139167249 -0.3823095054 -0.9132394212 C 3.3951662881 0.0443847159 1.4505191669 C -2.8408539374 1.6600533860 -1.2351365058 C 4.0286367302 -0.2931195412 0.2676513539 C -3.8358587093 2.6038204116 0.3212624260 H -0.8515719376 -2.1953792299 0.8281647918 H -2.6818717765 0.0535479670 1.7805957133 H -1.6071789332 -0.9790882048 2.7470443397 H -2.6171805744 -2.4732155586 -0.8987596788 H -3.5070947092 -1.1169426350 -0.2262289010 H -0.1390689058 1.9000439172 -1.3187225503 H -0.0564949691 2.6276573679 0.2858108361 H -3.7712124820 -2.3558462964 1.9325400192 H -2.8350376372 -3.6883429142 1.2943223106 H 1.5397771485 0.5413171112 2.3639696329 H -5.2813145331 -4.1561380820 1.1366896897 H -5.5092645944 -2.7143987599 0.1529346788 H -4.5784297406 -4.0693396690 -0.4741990653 H 3.8094590099 -0.6432151623 -1.8373973150 H 3.9557545677 0.1179539616 2.3715421071 H -2.5651292495 1.1343236873 -2.1356334101 H -4.6281463569 3.0161385249 0.9262522618 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/gas/CONF34/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction propiconazole_RS CONF34 gas 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/gas/CONF34/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) Electronic spectrum propiconazole_RS CONF34 gas 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/gas/CONF34/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point propiconazole_RS CONF34 gas 0 1