%chk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/picarbutrazox_E/gaussian/water/CONF79/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization picarbutrazox_E CONF79 water 0 1 O -4.4219321344 0.5957735444 -2.7747914884 O 2.8802266882 -0.4689048092 -0.6231252990 O -3.8451601949 2.4280721586 -1.5772426120 N -2.3158968008 0.8723041580 -2.2545188567 N -0.0909029303 0.5683277189 -1.9989727029 N 0.0970270649 -1.6287413849 2.2532245702 N 1.9739955944 -1.0118812877 0.2154081633 N 1.6835820612 -2.5709852007 3.3468010357 N -0.4407532047 -2.2818086909 3.2698478291 N 0.5130258282 -2.8367929782 3.9111874123 C -5.8537995674 0.8722918240 -2.8668490951 C -6.4922444150 0.8859936394 -1.4856601613 C -6.1073922582 2.1614705116 -3.6341323873 C -6.3750450078 -0.3138720362 -3.6652674615 C -3.5700947585 1.3961447045 -2.1515957167 C -1.1262075702 1.3555161340 -1.7251510999 C 1.1107978896 0.8923980119 -1.5441208473 C 2.4211006023 -1.2934950577 1.3758199163 C 3.8099659428 -1.1373175772 1.8527757473 C 2.2259872045 -0.0764040036 -1.8274684728 C -0.9997982538 2.5263909919 -0.9792938350 C 1.4235327942 -1.8175296669 2.3021658425 C 1.3464473612 2.0422183690 -0.8042861738 C 0.2645702401 2.8603296241 -0.5264095886 C 4.8697343047 -1.7314769388 1.1709204634 C 4.0619171908 -0.3811533886 2.9954451308 C 6.1675988998 -1.5673771321 1.6300768910 C 5.3627895911 -0.2088308851 3.4431192305 C 6.4169653869 -0.8022508090 2.7619978133 C -0.7340116159 -0.8680405396 1.3394812265 H -6.2090413369 1.7519633285 -0.8918757539 H -6.2410443429 -0.0168584243 -0.9276285733 H -7.5761190779 0.9099809691 -1.5994109731 H -7.1757474048 2.2482035671 -3.8329503711 H -5.8053539207 3.0510401166 -3.0861381673 H -5.5941490409 2.1531887816 -4.5965993344 H -6.1850148469 -1.2571587030 -3.1510808769 H -5.9188562699 -0.3613801178 -4.6551233316 H -7.4520726882 -0.2191141918 -3.7994721196 H -2.2184609812 0.0011312504 -2.7584961835 H 1.8440735042 -0.9488907530 -2.3611418350 H 3.0098362429 0.3825385393 -2.4308061251 H -1.8420583503 3.1588796809 -0.7570341999 H 2.3398512680 2.2872419239 -0.4535991444 H 0.3991742006 3.7670517642 0.0484607726 H 4.6846052816 -2.3370049565 0.2932774673 H 3.2422248848 0.0817014089 3.5307314365 H 6.9857762209 -2.0381986690 1.1013728953 H 5.5516628826 0.3868840234 4.3263465093 H 7.4315763524 -0.6714129752 3.1144741409 H -0.2894320217 0.1061931058 1.1589742634 H -0.8524340534 -1.3981567530 0.3996935118 H -1.7045530516 -0.7383619798 1.8067646935 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/picarbutrazox_E/gaussian/water/CONF79/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction picarbutrazox_E CONF79 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/picarbutrazox_E/gaussian/water/CONF79/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 picarbutrazox_E CONF79 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/picarbutrazox_E/gaussian/water/CONF79/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point picarbutrazox_E CONF79 water 0 1