! 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 "WATER"
end
*xyz 0 1
S   -4.1720116572   0.4839045733  -1.4134112292
S   -0.9339449503  -0.7003620545  -0.9359322829
O   -3.8495723519  -0.7718483800  -2.0827296997
O   -5.5757283265   0.7269596664  -1.0853882609
O   -0.9745664708  -2.1476852738  -0.8952986127
O   -1.1601635184   0.0044491930  -2.1773146535
O    0.1343348474   1.9193687759  -0.2763934954
O    3.8054949859  -3.1051509896   0.4888639234
O    6.3606237082   0.4505841484   2.0278732133
N   -1.4899838401  -0.1901612024   1.5482280351
N    0.5636818220  -0.3034848712  -0.3565455093
N    2.1411106832   1.1924075462   0.4625225960
N    2.9438111267  -0.9876688821   0.4902455408
N    4.2437141894   0.8298845732   1.2495768974
C   -3.2755028384   0.5073396519   0.1375072980
C   -3.5789645772   1.9043343570  -2.3288038509
C   -2.0226107104  -0.0540722301   0.3574382172
C   -3.9471490304   1.0154856794   1.2418459282
C   -4.0008263353   1.8093687482  -3.7822645625
C   -3.3666114592   0.9166913006   2.4923753884
C   -2.1466869177   0.2750142521   2.6024584770
C    0.8972349475   0.9952077708  -0.0780980459
C    3.1493922305   0.2929235400   0.7439181957
C    3.9517234830  -1.8165900913   0.7450727686
C    5.2341802193  -0.0117361789   1.5129816462
C    5.1546342562  -1.3777907187   1.2691902363
C    2.5812717310  -3.5625676298  -0.0821629543
C    6.4760799646   1.8429153574   2.3137600692
H   -2.4981986263   1.9552508178  -2.2219974881
H   -4.0155760241   2.7688247635  -1.8283271774
H   -4.9171229985   1.4784147670   1.1321740341
H   -3.5361277958   0.9631553437  -4.2832244887
H   -3.6767324314   2.7155679666  -4.2903739847
H   -5.0813246686   1.7372935110  -3.8939722687
H   -3.8629962289   1.3096694150   3.3668971466
H    1.2252522742  -1.0443473430  -0.0873954308
H   -1.6770584077   0.1328355028   3.5660737768
H    2.3552799668   2.1589595277   0.6701630260
H    5.9737953297  -2.0498937243   1.4768305322
H    2.3839969575  -3.0899017847  -1.0444232358
H    1.7385793644  -3.4039074896   0.5914205799
H    2.7104332396  -4.6300177594  -0.2360910038
H    5.7409786816   2.1641733857   3.0508975244
H    6.3757185180   2.4500405854   1.4148802491
H    7.4734911132   1.9743530720   2.7237724219
*