%chk=/home/apulgar/almacen/pesticidas/G2-G4/dodemorph-cis/gaussian/water/CONF22/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization dodemorph-cis CONF22 water 0 1 O -4.4363110835 0.0582902445 -0.0283807957 N -1.6114484696 0.1636147404 -0.0920751944 C -0.2065976420 -0.2328492677 0.0506910688 C 0.0137633398 -1.5245164631 0.8602749189 C 0.6540517328 0.9256733295 0.5571956061 C -2.3567501587 -0.6649278088 -1.0197884929 C -2.3441774057 0.2740937948 1.1549419265 C -3.7396658960 -0.0802934533 -1.2572389274 C -3.7280960767 0.8533123286 0.9101990820 C 1.4735867904 -1.9747885500 0.9838043549 C 0.9619030198 1.9900108640 -0.4950246278 C 2.2457284739 -2.0883552683 -0.3296221164 C 2.2143336753 2.8162728475 -0.1881310312 C 3.7521360127 -2.2701153503 -0.1318544716 C 3.4790724951 1.9993441186 0.0895702166 C 4.5306656039 -1.0677933731 0.4211410707 C 3.8543743966 1.0092871671 -1.0102941890 C 4.9337953282 0.0084397799 -0.5950183034 C -4.5728586543 -0.9475456849 -2.1744870822 C -4.5426700707 0.9119831763 2.1842100204 H 0.1260056608 -0.4392277405 -0.9720216865 H -0.5715576962 -2.3281369336 0.4018595677 H -0.3807872700 -1.4044918581 1.8734094914 H 1.5979398995 0.5066979768 0.9032578985 H 0.2091906993 1.3850562398 1.4459747393 H -2.4692628746 -1.7067945092 -0.6739830310 H -1.8249335987 -0.7007827286 -1.9738338275 H -1.8108230911 0.9335469654 1.8430947755 H -2.4635398104 -0.6954396901 1.6666687478 H -3.6168767134 0.9124281471 -1.7157251898 H -3.6132459472 1.8715644534 0.5085716156 H 1.4918303968 -2.9483970554 1.4832541235 H 1.9993586085 -1.2985626333 1.6622499619 H 0.1162326444 2.6703674074 -0.6173331617 H 1.0871019698 1.5005469441 -1.4657260997 H 2.0643171816 -1.2175164649 -0.9601931791 H 1.8570807050 -2.9415432699 -0.8944685265 H 2.0225376238 3.4605460578 0.6754774288 H 2.3974087079 3.4909161437 -1.0302446216 H 4.2061868703 -2.5675103914 -1.0824169970 H 3.9031522601 -3.1186704054 0.5435982339 H 3.3676488006 1.4722650214 1.0409323722 H 4.3144337502 2.6895872623 0.2419021671 H 5.4526257316 -1.4552677100 0.8631853549 H 3.9871872188 -0.6150284789 1.2563952137 H 4.2087755810 1.5706115005 -1.8805670590 H 2.9710641499 0.4705456503 -1.3551090660 H 5.7779785097 0.5713542366 -0.1830362931 H 5.3222098516 -0.4916862563 -1.4879850475 H -4.7147662781 -1.9482226184 -1.7627120513 H -5.5547859377 -0.5069483295 -2.3511746225 H -4.0802734984 -1.0498134673 -3.1417245614 H -4.6715656247 -0.0793861829 2.6222481945 H -4.0413909169 1.5411185089 2.9199430440 H -5.5301820008 1.3390004873 2.0052520611 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G2-G4/dodemorph-cis/gaussian/water/CONF22/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction dodemorph-cis CONF22 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G2-G4/dodemorph-cis/gaussian/water/CONF22/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum dodemorph-cis CONF22 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G2-G4/dodemorph-cis/gaussian/water/CONF22/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point dodemorph-cis CONF22 water 0 1