! 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   -3.0362583774  -0.0317450294   0.3603065311
O    0.1317749820   1.2322358430  -1.2373100577
N   -1.6078966654  -0.0941619457  -0.5490330992
C    1.8043781997  -1.9908360200   0.0848913791
C    0.4674981206  -1.8996072481   0.8140290888
C    2.9602354675  -1.3684030722   0.8680849417
C   -0.7227739797  -2.3533866907  -0.0241907279
C    3.0056776532   0.1586431950   0.8165086662
C   -1.1523520642  -1.3595855289  -1.0966568329
C    3.4919525847   0.7088069633  -0.5189651648
C    3.5026206636   2.2284381887  -0.5619839832
C   -0.9188851244   1.0931140492  -0.6261980540
C   -1.6529248834   2.1014136275   0.1274938093
C   -2.7791649232   1.6313559372   0.6837046983
H    1.7353693049  -1.5223731847  -0.9012471989
H    2.0205603762  -3.0469932871  -0.1040012222
H    0.2950626695  -0.8803856112   1.1744154906
H    0.5208102799  -2.5207890459   1.7129193233
H    3.9106926268  -1.7597633474   0.4905400822
H    2.8978866373  -1.6996267384   1.9101799951
H   -1.5749408451  -2.5706995715   0.6271673039
H   -0.4890542554  -3.2972506406  -0.5260712008
H    3.6662431928   0.5246975005   1.6092471220
H    2.0160623518   0.5724513896   1.0353606501
H   -1.9465218598  -1.7858050605  -1.7130262205
H   -0.3286399918  -1.1217719054  -1.7684417026
H    4.4994698537   0.3284359616  -0.7172733694
H    2.8581484209   0.3369550572  -1.3273555959
H    3.8765328455   2.5995407334  -1.5181628513
H    2.4972847037   2.6296295566  -0.4256870396
H    4.1379097575   2.6485770222   0.2211362024
H   -1.3067431683   3.1203964720   0.2120189481
H   -3.4983578912   2.1711528557   1.2826099006
*