%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Isocycloseram CONF42 water 0 1 Cl -5.9181269332 -0.4105638481 3.4975433896 Cl -7.3218838041 -0.8971114630 -1.6282286368 F -3.5391831664 3.5107081369 0.9999158075 F -2.1773215171 3.8206490346 -0.6390417210 F -4.2566071581 3.4383970476 -1.0282316423 F -7.5448184189 -1.2264316129 1.2390878606 O -2.6447542635 1.3361135466 -1.6568659276 O 8.6590866699 -1.2616557760 1.2042694513 O 6.7421328400 -2.7103012781 -1.2639076637 O 5.6356482130 0.1386062437 -0.7498341606 N -1.3309655510 0.9667264032 -1.8016345088 N 5.0829348999 -1.3947765139 0.8040311873 N 8.4219893503 -1.6859517704 -0.1052412006 C -2.9499510177 1.6077257465 -0.2870665167 C -1.6709012894 1.2426397848 0.4758214125 C -0.7623258411 0.9145252929 -0.6628897210 C -4.1860901063 0.8362605103 0.1241676168 C -3.2347413844 3.1128688889 -0.2361295686 C 0.6418082711 0.5385950643 -0.5224479673 C 6.4243283351 -1.8471183293 1.0170305978 C -5.0771085888 0.3840350811 -0.8408746792 C -4.4451012636 0.6040679867 1.4696187512 C 7.3793157592 -0.8848076951 1.7124144257 C 1.4049673213 0.1899210584 -1.6385588960 C 3.3272599335 -0.1460147475 -0.2569753877 C 2.7447594233 -0.1483920277 -1.5339377467 C 1.2342867305 0.5245504701 0.7352757310 C 7.1782413605 -2.1495310202 -0.2713297336 C 2.5690112958 0.1754551067 0.8613687220 C 4.7795571796 -0.4458999174 -0.0968896656 C -5.5804972314 -0.0935589218 1.8428804297 C -6.2087231910 -0.3136477161 -0.4569296751 C 9.6045341980 -2.0502067312 -0.8429950528 C -6.4620213446 -0.5522232859 0.8809756539 C 3.5071146948 -0.5244246136 -2.7709201398 C 10.3075881607 -3.2786483733 -0.2935647306 H -1.8037875639 0.3711115274 1.1189209913 H -1.2769065069 2.0420794692 1.1049203629 H 6.3627025907 -2.7853057660 1.5742718257 H -4.9018755188 0.5525129907 -1.8936381758 H -3.7649422626 0.9430008611 2.2398952659 H 7.1590921018 0.1578076303 1.4705318170 H 7.4103949049 -1.0058482613 2.7925094398 H 0.9434517495 0.1771165162 -2.6178104764 H 0.6709686977 0.7854287595 1.6211882549 H 4.3375137442 -1.8846069828 1.2739547011 H 3.0218733116 0.1763464099 1.8444277500 H 9.2813360783 -2.2170638320 -1.8693844594 H 10.2735540981 -1.1895973974 -0.8613074935 H 4.1606997175 0.2830943003 -3.1011370616 H 4.1300940168 -1.4060998995 -2.6181260116 H 2.8193782578 -0.7423009634 -3.5862668998 H 9.6445177787 -4.1439665946 -0.2922402855 H 10.6728228148 -3.1202645448 0.7203591080 H 11.1663106122 -3.5143077561 -0.9215176902 --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 CONF42 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 CONF42 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 CONF42 water 0 1