%chk=opt-b3lyp-pople.chk
#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq

Optimization polyoxin CONF162 gas

-1 1
O    1.5799853212   1.6883979133   1.1473224280
O    0.3509410802   3.4357397369  -1.7076212070
O    2.6011604209   4.1151846802  -0.5776047003
O   -1.9345278026   3.1579314394  -0.5095180004
O   -3.0459817588   1.3177591575   0.0456442716
O    5.5280250593   1.7703778482   0.7188436425
O   -0.4351738617  -0.7911305892   2.4380435591
O   -2.1778150799  -1.5680134312  -1.2957438570
O   -3.4954825574  -0.9570154483   1.4995642049
O    5.6201174871  -2.6141735104  -0.3757495453
O    3.2513708450  -3.3749705816  -1.9256299133
O   -4.8877622999  -0.9598862765  -0.9451442637
O   -7.0787615213  -0.5201033393  -0.6480433504
N    3.5261792144   0.7491602280   0.2903442390
N   -0.6172816269   0.0542463758   0.3355661330
N    5.5151871427  -0.4273513836   0.1893888058
N   -1.0826145257  -3.3594719765   1.7052673282
N   -5.5909072372   1.1165432729  -1.2354154397
C    0.4815775758   2.2786873999   0.4639167893
C    0.9607464199   2.4134357861  -0.9871788888
C    2.4471451422   2.7438622920  -0.7837847050
C    2.7808511696   1.9997932370   0.5187381992
C   -0.7682636996   1.4422899350   0.7143495384
C   -2.0233564314   2.0363283345   0.0156220451
C    2.8771885110  -0.3929160576  -0.0823157167
C    4.8985979626   0.7820629342   0.4245407380
C   -0.6809883519  -0.9445786053   1.2627910247
C   -1.0293065875  -2.3333759901   0.6880413363
C   -2.3286296433  -2.3813109399  -0.1464048419
C    3.4987709624  -1.5601283569  -0.3329283118
C   -3.5768992207  -2.0935363309   0.7020649605
C    4.9353389824  -1.6232858535  -0.1902694409
C    2.7797276256  -2.8178765856  -0.7278029522
C   -4.8674379775  -2.1164533626  -0.1199431455
C   -5.9642120280  -0.1352298304  -0.8999801580
H    0.2979274286   3.2828187813   0.8670855905
H    0.8651105387   1.4412823926  -1.4978058891
H    3.0755013620   2.3909734997  -1.6131817722
H    3.4169725684   2.6218451760   1.1504190093
H   -0.9585983920   1.4637664315   1.7929529639
H   -1.0125764647  -0.2090113651  -0.5593140272
H   -0.5760957424   3.4928874126  -1.3602954889
H    1.8475959270   4.5209789634  -1.0316515884
H    1.7988497109  -0.3121306796  -0.1414428125
H   -0.2318892661  -2.6015709618  -0.0157432516
H   -2.4186838703  -3.4273018516  -0.4704762232
H    6.5201116522  -0.4197864720   0.2899856421
H   -3.6501492159  -2.9519207843   1.3814226268
H   -0.1442248216  -3.5659700059   2.0193347923
H   -1.5465466879  -2.9770301613   2.5211538335
H    1.7218726268  -2.5926879932  -0.8749143001
H    2.8353439991  -3.5400879354   0.0986501496
H   -4.9212818398  -3.0112217411  -0.7481067943
H   -5.7310026193  -2.1235749688   0.5463352348
H   -2.9816827234  -1.0556074292  -1.4436368833
H   -3.3371195048  -0.1456305644   0.9669326198
H    4.1754534568  -3.6009266699  -1.7795443164
H   -4.6455052479   1.4093089121  -0.9774048311
H   -6.3094665511   1.8120591144  -1.1443365305

--Link1--
%oldchk=opt-b3lyp-pople.chk
#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx

Wavefunction polyoxin CONF162 gas

-1 1

opt-b3lyp-pople.wfx

--Link1--
%oldchk=opt-b3lyp-pople.chk
#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10)

Electronic spectrum polyoxin CONF162 gas

-1 1

--Link1--
%oldchk=opt-b3lyp-pople.chk
#P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read

Single Point polyoxin CONF162 gas

-1 1