! 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    1.1094269785  -0.9223883273  -0.1068564397
O    1.4582881548  -2.2609049989   0.3244899564
O    1.6202901093   0.2211205194   0.6308309327
O    4.0017656610   2.2320710241  -0.3760557312
O    2.3664704429   2.1160184529  -1.8857056616
O   -1.1199153681  -2.5894190148  -1.2106952734
O   -6.3973419234  -0.0061066344   2.1806037256
O   -2.3608397211   2.2492587553   2.5921531365
N   -0.5430910090  -0.7140085063  -0.0616707458
N   -2.7342963611  -1.4756985684  -0.0944926116
N   -4.5660824399  -0.7397482343   1.0338483284
N   -2.5199423588   0.4116809655   1.2462270569
C    1.5406173663  -0.7447223628  -1.8398465541
C    3.0349283407  -0.8098025929  -1.9439289059
C    3.8670912805   0.2738372434  -1.6315220181
C    3.6133414272  -2.0339959538  -2.2590990071
C    5.2494960945   0.1083476063  -1.6546890609
C    4.9902797285  -2.1863512980  -2.3002861960
C    5.8103900259  -1.1121245493  -1.9959570679
C    3.3104256919   1.6205241212  -1.3206769806
C   -1.4324086729  -1.6593527043  -0.4995009995
C   -3.2869267025  -0.5535837489   0.7685820182
C   -5.1218808086   0.1271091627   1.8683187778
C   -3.0887303932   1.2727699783   2.0842833006
C   -4.4225588840   1.1822536016   2.4439982390
C    3.5944358945   3.5532622945  -0.0209129789
C   -7.1344463670  -1.0902765605   1.6224079549
C   -0.9829519352   2.3411273894   2.2382620710
H    1.1079685957   0.1894076498  -2.1897109315
H    1.0678865158  -1.5711233220  -2.3697182920
H    2.9750537394  -2.8797994700  -2.4802017389
H   -0.9122870073   0.0388544556   0.5375251875
H    5.9006159042   0.9392928691  -1.4195846489
H    5.4181388653  -3.1453250729  -2.5605116965
H    6.8864161082  -1.2202561734  -2.0209582741
H   -3.3797472909  -2.1732408155  -0.4414807829
H   -4.8861764471   1.8801564088   3.1258507277
H    2.5694335920   3.5671761788   0.3497641744
H    4.2660089478   3.8689151993   0.7725020486
H    3.6845298405   4.2395401769  -0.8630778223
H   -6.7159912549  -2.0544764418   1.9116223309
H   -8.1388613004  -1.0007712451   2.0280396184
H   -7.1808507734  -1.0306626198   0.5349144120
H   -0.4238500499   1.4618008393   2.5602264316
H   -0.8502458555   2.4950569363   1.1665455296
H   -0.6018703941   3.2109019915   2.7669195993
*