! wb97x-d3
! def2-TZVPP
! def2/J RIJCOSX GRIDX6 NOFINALGRIDX
! grid4 nofinalgrid
! scfconv7
! smallprint printgap noloewdin
! NOSOSCF
%MaxCore 8000
%output
       print[P_BondOrder_M] 1
       print[P_Mayer] 1
       print[P_basis] 2
end
%pal
    nprocs 8
end
%cpcm
    smd    true
    smdsolvent "1-OCTANOL"
end
*xyz 0 1
S   -2.8830586717   0.0796090225   1.0625018367
O   -1.9602410241   0.6257061418  -2.5475892238
N   -2.3327288527  -0.3151349214  -0.4899066186
C    1.9003773750  -1.2794529150   0.4531139095
C    0.6114613710  -0.9473043449  -0.2871912316
C    3.0211172434  -0.2876320942   0.1680171965
C   -0.5124070184  -1.9292183269   0.0102384141
C    4.3160507590  -0.6228922819   0.8980645645
C   -1.7958862634  -1.6387461242  -0.7538139909
C    5.4757040000   0.3174598307   0.5810874195
C    5.2714730966   1.7425516163   1.0752784701
C   -2.3416680880   0.7243178929  -1.3879597262
C   -2.8721576869   1.9053692370  -0.7215292833
C   -3.1850504086   1.6908404191   0.5652159774
H    2.2287227058  -2.2888647563   0.1814028277
H    1.7037263849  -1.3051141025   1.5308671463
H    0.8010626394  -0.9302497531  -1.3656792674
H    0.2987180506   0.0669859184  -0.0178619419
H    2.6828796976   0.7170905910   0.4413053457
H    3.2132930054  -0.2591317000  -0.9107090187
H   -0.7133897559  -1.9532512687   1.0867250791
H   -0.2031875244  -2.9438444850  -0.2569008543
H    4.6101256470  -1.6463744925   0.6430098390
H    4.1365437530  -0.6224761662   1.9794092174
H   -2.5585335195  -2.3859987693  -0.5243697386
H   -1.6177544853  -1.6860406141  -1.8278817612
H    6.3892511442  -0.0846678012   1.0281373343
H    5.6496204334   0.3263110763  -0.4999421824
H    5.0867220515   1.7644295743   2.1518210769
H    6.1527403261   2.3571152309   0.8836497295
H    4.4273609364   2.2330508713   0.5881196134
H   -2.9864523029   2.8501006869  -1.2310305963
H   -3.5908673204   2.3968951262   1.2751365822
*