%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Isocycloseram CONF22 water 0 1 Cl -7.2450042797 -0.8930816307 -2.2564523345 Cl -6.0034912433 -0.6727064184 2.9311173705 F -3.6028921125 3.3959941734 0.6553905497 F -2.0995030873 3.7490472282 -0.8480646743 F -4.1377627378 3.3994309208 -1.4289588263 F -7.5492361496 -1.3824176271 0.5867333677 O -2.5376454647 1.3077348406 -2.0043954523 O 8.6483230395 -2.1712199125 -0.4476726074 O 6.9288911269 -0.6966422607 2.1499205279 O 4.8608694120 -2.1462410117 0.3438129581 N -1.2268608038 0.9086505381 -2.0914275396 N 5.6388813529 -0.1943391082 -0.4705670247 N 8.2221026583 -2.0833753574 0.8784267298 C -2.9145289170 1.5319102257 -0.6433886165 C -1.6826153442 1.1209631548 0.1725818441 C -0.7220046777 0.8064844014 -0.9263670793 C -4.1719254331 0.7526913150 -0.3175532736 C -3.1921975398 3.0371470232 -0.5610707983 C 0.6603417646 0.3781002278 -0.7262799882 C 7.0224089494 -0.5230972464 -0.3025370539 C -4.4747477125 0.4529351495 1.0053507553 C -5.0304311380 0.3499526627 -1.3323093038 C 7.5913073151 -1.6001828460 -1.2188656757 C 1.0844801028 -0.0101886226 0.5421910612 C 3.2662987472 -0.5025216820 -0.2995697162 C 2.3768959470 -0.4668829919 0.7782759667 C 1.5655923913 0.3430417229 -1.7858103029 C 7.3557632818 -1.0843550569 1.0738004811 C 2.8601759859 -0.0835513761 -1.5641593219 C 4.6500800778 -1.0283554680 -0.1111328048 C -6.1712823085 -0.3699126150 -1.0208256489 C -5.6163021708 -0.2680109529 1.3064248694 C 9.1016338365 -2.6986057284 1.8385458291 C -6.4632046045 -0.6820872619 0.2943591290 C 2.7731645867 -0.8839862608 2.1637832225 C 10.4596792039 -2.0267481174 1.9369152729 H -1.8682300019 0.2354031290 0.7823135594 H -1.3030326732 1.8924881206 0.8442249463 H 7.5891564163 0.4049803563 -0.4108474240 H -3.8222457536 0.7558533704 1.8133958514 H -4.8219216883 0.5736995148 -2.3687766482 H 6.8448546524 -2.3572892254 -1.4712302329 H 8.0311164330 -1.2079834454 -2.1326763245 H 0.3975855083 0.0315683143 1.3788906348 H 1.2686729096 0.6564501422 -2.7770718763 H 5.4081333939 0.7338586520 -0.7896118914 H 3.5563442508 -0.1078321420 -2.3927541988 H 8.5806573821 -2.6572627443 2.7939582831 H 9.2036297970 -3.7537744722 1.5819755904 H 3.7614115092 -0.5137368449 2.4377453162 H 2.0617818365 -0.5027691701 2.8945348642 H 2.7928080978 -1.9697787144 2.2636189121 H 11.0492573998 -2.5206421385 2.7087815867 H 10.3616297335 -0.9756451174 2.2093048061 H 11.0164994849 -2.0923009986 1.0029475624 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction Isocycloseram CONF22 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=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 Isocycloseram CONF22 water 0 1 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point Isocycloseram CONF22 water 0 1