! 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   -2.2753562647  -0.4093001297  -0.2183386426
O   -0.6712238331  -0.7763445960  -0.3604423284
O   -2.5793451069   0.5992504941  -1.1998779962
O   -2.5662260344  -0.2153615726   1.1776142508
N    2.1366906052   2.0464493886   0.2598693219
N   -0.1033674308   1.3074392602   0.3631612200
N   -2.9078229008  -1.8230956865  -0.6984696162
N    0.4877896771   3.3917627023   1.1068543527
C    1.9592277272  -1.5306199968  -0.9967728325
C    1.9381725226  -2.6448126360   0.0581498278
C    1.5960479007  -0.1743529220  -0.4597395225
C    3.0046412342  -2.5195373180   1.1417975244
C    2.5015914485   0.8717191870  -0.2396970416
C    0.2869380908   0.1647152958  -0.1333128794
C    4.4089154154  -2.8580890794   0.6613686235
C    0.8486309002   2.2202273784   0.5607789604
C    3.9527191153   0.7314075011  -0.5769602028
C   -0.8759380916   3.7598806756   1.4144778833
C   -2.8079191210  -2.1704624418  -2.1110758566
C   -2.8204193301  -2.9583352571   0.2121214077
C   -1.6957551764   4.1696521790   0.2017296597
H    2.9424526296  -1.4890919039  -1.4686735497
H    1.2685223467  -1.8010268382  -1.7999249618
H    2.0582118035  -3.6055340619  -0.4527939775
H    0.9502985010  -2.6763985812   0.5239256661
H    2.9846325583  -1.5112321387   1.5674468384
H    2.7482365181  -3.1898216353   1.9664709986
H    4.4736919213  -3.9017498529   0.3467016435
H    4.7212305012  -2.2473896704  -0.1878342243
H    5.1453163618  -2.7087139848   1.4526323892
H    4.4272799109  -0.0539809854   0.0123273673
H    4.4751420083   1.6643780598  -0.3776178033
H    4.0976841679   0.4765666639  -1.6279699947
H    1.2049622859   4.0953682872   1.1647889824
H   -1.3639006252   2.9295112386   1.9263374096
H   -0.8263775919   4.5830108222   2.1269576672
H   -1.8439271584  -2.6200020488  -2.3611439457
H   -2.9717094070  -1.3024873609  -2.7428293450
H   -3.5933277028  -2.8907397687  -2.3329118750
H   -1.8583294593  -3.4721094853   0.1453459795
H   -2.9928584328  -2.6538607499   1.2400723491
H   -3.6059786809  -3.6617232701  -0.0581916619
H   -2.7009601423   4.4620630535   0.5097834132
H   -1.7930957423   3.3453003195  -0.5043937489
H   -1.2446663980   5.0183953815  -0.3144220260
*