*************************************************
******************* ORCA 6.0.1 ******************
*************************************************
$Calculation_Status
   &GeometryIndex 1
   &ListStatus       OUT
   &VERSION [&Type "String"] "6.0.1"
   &PROGNAME [&Type "String"] "LeanSCF"
   &STATUS [&Type "String"] "NORMAL TERMINATION"
$End
$Geometry
   &GeometryIndex 1
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   &NATOMS [&Type "Integer"] 45
   &NCORELESSECP [&Type "Integer"] 0
   &NGHOSTATOMS [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(45,4), &Units "Bohr"] 
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              N     38.028583948796   -7.515135232522   -1.959329583727
              C     31.521279411153   -7.268415015288   -3.104917324988
              C     28.981275708114   -6.764550324115   -2.722767790239
              C     20.594836270030   -1.751673117229    2.526991106156
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              H      4.901232312797   -0.806638276415    1.536042324861
              H      4.770520223681   -3.606811433935   -0.269193479242
              H      8.629852706949   -6.587544821157   -0.138642617582
              H     13.268843023841   -6.695991511121   -0.332543705571
              H     16.721018458692   -5.103636699857   -2.614961685447
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              H     33.872154725955   -4.852658825432    2.380891662107
              H     32.151089121515   -8.196899166339   -4.820429374471
              H     27.568950383766   -7.285100503760   -4.114701832234
              H     17.126508245329   -0.753538398619    4.295071946202
              H     13.544797871315    0.969308504173    2.325731417313
              H      8.903685178426    1.042922134556    2.562971091324
$End
$SCF_Energy
   &GeometryIndex 1
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   &SCF_ENERGY [&Type "Double"]      -1.2913410511634070e+03
$End
$DFT_Energy
   &GeometryIndex 1
   &ListStatus       OUT
   &NALPHAEL [&Type "Integer"] 98
   &NBETAEL [&Type "Integer"] 98
   &NTOTALEL [&Type "Integer"] 196
   &EEXCHANGE [&Type "Double"]      -1.6924179329171739e+02
   &ECORR [&Type "Double"]      -6.4425402557272049e+00
   &ECNL [&Type "Double"]       0.0000000000000000e+00
   &EXC [&Type "Double"]      -1.7568433354744460e+02
   &EEMBED [&Type "Double"]       0.0000000000000000e+00
   &FINALEN [&Type "Double"]      -1.2913410511634070e+03  "No Van der Waals correction"
$End
$Mulliken_Population_Analysis
   &GeometryIndex 1
   &ListStatus       OUT
   &NATOMS [&Type "Integer"] 45
   &ATNO [&Type "ArrayOfIntegers", &Dim (45,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        6
7                                                        6
8                                                        6
9                                                        6
10                                                       9
11                                                       6
12                                                       6
13                                                       8
14                                                       8
15                                                       6
16                                                       6
17                                                       6
18                                                       6
19                                                       6
20                                                       7
21                                                       6
22                                                       6
23                                                       6
24                                                       9
25                                                       6
26                                                       6
27                                                       6
28                                                       1
29                                                       1
30                                                       1
31                                                       1
32                                                       1
33                                                       1
34                                                       1
35                                                       1
36                                                       1
37                                                       1
38                                                       1
39                                                       1
40                                                       1
41                                                       1
42                                                       1
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44                                                       1
   &ATOMICCHARGES [&Type "ArrayOfDoubles", &Dim (45,1)] 
                                                         0

0                                     -4.9570032039794931e-01
1                                     -2.1938478066620171e-01
2                                     -3.6627930146237020e-01
3                                      1.8431696787184215e-01
4                                     -2.3398495122380503e-01
5                                     -2.0448957916192434e-01
6                                      1.5647119143860966e-01
7                                      2.7332374297253814e-01
8                                     -3.5753199229242227e-01
9                                      3.4009922337472265e-01
10                                    -2.1256877816562891e-01
11                                    -1.3978933846699348e-01
12                                     2.9830969773596383e-01
13                                    -3.6025763868669358e-01
14                                    -1.1264871075613492e-01
15                                     2.8000773180509420e-01
16                                    -2.2696334825431652e-01
17                                    -1.6973422561779561e-01
18                                     3.4817795078071256e-02
19                                     2.0221400400780798e-01
20                                    -2.4779137474275181e-01
21                                    -1.5482114087232191e-01
22                                    -2.6541202927530794e-01
23                                     3.0610731447639061e-01
24                                    -2.0293574317182461e-01
25                                    -3.5333415653560074e-01
26                                    -2.1009573533845405e-01
27                                    -2.2336269960491961e-01
28                                     1.4847122404778212e-01
29                                     1.4434175273368743e-01
30                                     1.6438870055310006e-01
31                                     1.4686083960603180e-01
32                                     1.4797970745771960e-01
33                                     1.5646383895678184e-01
34                                     1.5691503660214101e-01
35                                     1.5180159733761489e-01
36                                     1.5102735110522580e-01
37                                     1.7162508891402628e-01
38                                     1.7096713070600356e-01
39                                     1.6334297208853932e-01
40                                     1.6374148707494340e-01
41                                     1.6653245054203392e-01
42                                     1.7154892635289565e-01
43                                     1.5190186191484800e-01
44                                     1.5350820993933112e-01
$End
$Loewdin_Population_Analysis
   &GeometryIndex 1
   &ListStatus       OUT
   &NATOMS [&Type "Integer"] 45
   &ATNO [&Type "ArrayOfIntegers", &Dim (45,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        6
7                                                        6
8                                                        6
9                                                        6
10                                                       9
11                                                       6
12                                                       6
13                                                       8
14                                                       8
15                                                       6
16                                                       6
17                                                       6
18                                                       6
19                                                       6
20                                                       7
21                                                       6
22                                                       6
23                                                       6
24                                                       9
25                                                       6
26                                                       6
27                                                       6
28                                                       1
29                                                       1
30                                                       1
31                                                       1
32                                                       1
33                                                       1
34                                                       1
35                                                       1
36                                                       1
37                                                       1
38                                                       1
39                                                       1
40                                                       1
41                                                       1
42                                                       1
43                                                       1
44                                                       1
   &ATOMICCHARGES [&Type "ArrayOfDoubles", &Dim (45,1)] 
                                                         0

0                                     -4.2340438321652840e-01
1                                     -3.0013398468152008e-01
2                                     -2.8225017562317234e-01
3                                     -8.3617455473159907e-02
4                                     -1.5005998341137339e-01
5                                     -1.3706784013087514e-01
6                                     -7.5143045897308802e-02
7                                     -2.4061972167197077e-02
8                                     -1.4827426703781921e-01
9                                      2.6199300493778654e-01
10                                    -2.5279930534782480e-01
11                                    -2.8171556999579295e-02
12                                     4.2105327056746145e-01
13                                    -3.6436858653498660e-01
14                                    -5.2101007865933013e-01
15                                     2.1293829654220175e-01
16                                    -1.0164702698089201e-01
17                                    -1.0390187057853151e-01
18                                    -7.7520846204156335e-02
19                                     1.6476848922361498e-01
20                                    -3.0277924878241080e-01
21                                    -1.0651871664606016e-01
22                                    -1.0476492448735453e-01
23                                     2.6700827216600764e-01
24                                    -2.4827590695269741e-01
25                                    -1.4706867110557109e-01
26                                    -1.3740024411108731e-01
27                                    -1.5489051434057011e-01
28                                     1.5354597154398175e-01
29                                     1.5084200101872647e-01
30                                     1.5808696271271649e-01
31                                     1.5410068094194052e-01
32                                     1.5473750212901327e-01
33                                     1.6445723469340723e-01
34                                     1.6882166963605316e-01
35                                     1.7403310270303263e-01
36                                     1.7590608838654054e-01
37                                     1.9278390166918635e-01
38                                     1.9543364301065236e-01
39                                     1.8544124407963469e-01
40                                     1.8493588874408196e-01
41                                     1.9071395836722138e-01
42                                     1.9309265994672020e-01
43                                     1.7647378985433093e-01
44                                     1.7396297249600112e-01
$End
$Mayer_Population_Analysis
   &GeometryIndex 1
   &ListStatus       OUT
   &NATOMS [&Type "Integer"] 45 "Total number of atoms"
   &BONDTHRESH [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &NBONDORDERSPRINT [&Type "Integer"] 48 "The number of bond orders larger than threshold"
   &BONDORDERS [&Type "ArrayOfDoubles", &Dim (48,1)] "The bond orders"
                                                         0

0                                      8.8192786971908921e-01
1                                      9.6475231951775453e-01
2                                      9.7753034850039366e-01
3                                      9.7724265502361218e-01
4                                      9.1287128813509488e-01
5                                      9.6392439527102114e-01
6                                      9.8878008994586630e-01
7                                      7.8870742548197481e-01
8                                      1.0127685139788412e+00
9                                      9.7591013479272060e-01
10                                     1.3713368916906625e+00
11                                     1.3878207043086563e+00
12                                     1.4714225377880452e+00
13                                     9.4686836480270675e-01
14                                     1.3841608658954714e+00
15                                     9.3499214029166422e-01
16                                     7.8482904541208454e-01
17                                     1.3888652106262640e+00
18                                     1.3380642210809039e+00
19                                     1.2374917670679120e-01
20                                     1.3351691314926346e+00
21                                     1.4186086569101422e+00
22                                     8.9724656915693846e-01
23                                     9.3135691418243882e-01
24                                     1.3664254235543629e+00
25                                     9.5671375586532326e-01
26                                     1.3904499909186487e+00
27                                     1.9825144444137992e+00
28                                     9.5860224115690285e-01
29                                     8.3914785083161647e-01
30                                     1.4586135542080763e+00
31                                     1.4188085133856023e+00
32                                     1.3813225749664884e+00
33                                     9.2744328861547487e-01
34                                     1.3638992432605095e+00
35                                     9.5385702474500789e-01
36                                     1.0466946430721393e+00
37                                     1.3716394744049829e+00
38                                     2.8358236587655306e+00
39                                     1.3571575212934812e+00
40                                     9.4776010364327634e-01
41                                     9.5164481329304729e-01
42                                     9.5491645155779870e-01
43                                     1.4111701417668550e+00
44                                     9.0042516505711268e-01
45                                     1.4568645664338726e+00
46                                     9.3643468392169749e-01
47                                     9.4254148259046266e-01
   &COMPONENTS [&Type "ArrayOfIntegers", &Dim (48,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                          28                           1
2                                                        0                           6                          29                           1
3                                                        0                           6                          30                           1
4                                                        1                           6                           2                           6
5                                                        1                           6                          31                           1
6                                                        1                           6                          32                           1
7                                                        2                           6                           3                           6
8                                                        2                           6                          33                           1
9                                                        2                           6                          34                           1
10                                                       3                           6                           4                           6
11                                                       3                           6                          27                           6
12                                                       4                           6                           5                           6
13                                                       4                           6                          35                           1
14                                                       5                           6                           6                           6
15                                                       5                           6                          36                           1
16                                                       6                           6                           7                           6
17                                                       6                           6                          26                           6
18                                                       7                           6                           8                           6
19                                                       7                           6                          11                           6
20                                                       7                           6                          25                           6
21                                                       8                           6                           9                           6
22                                                       8                           6                          37                           1
23                                                       9                           6                          10                           9
24                                                       9                           6                          11                           6
25                                                      11                           6                          12                           6
26                                                      11                           6                          23                           6
27                                                      12                           6                          13                           8
28                                                      12                           6                          14                           8
29                                                      14                           8                          15                           6
30                                                      15                           6                          16                           6
31                                                      15                           6                          22                           6
32                                                      16                           6                          17                           6
33                                                      16                           6                          38                           1
34                                                      17                           6                          18                           6
35                                                      17                           6                          39                           1
36                                                      18                           6                          19                           6
37                                                      18                           6                          21                           6
38                                                      19                           6                          20                           7
39                                                      21                           6                          22                           6
40                                                      21                           6                          40                           1
41                                                      22                           6                          41                           1
42                                                      23                           6                          24                           9
43                                                      23                           6                          25                           6
44                                                      25                           6                          42                           1
45                                                      26                           6                          27                           6
46                                                      26                           6                          43                           1
47                                                      27                           6                          44                           1
   &ATNO [&Type "ArrayOfIntegers", &Dim (45,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        6
7                                                        6
8                                                        6
9                                                        6
10                                                       9
11                                                       6
12                                                       6
13                                                       8
14                                                       8
15                                                       6
16                                                       6
17                                                       6
18                                                       6
19                                                       6
20                                                       7
21                                                       6
22                                                       6
23                                                       6
24                                                       9
25                                                       6
26                                                       6
27                                                       6
28                                                       1
29                                                       1
30                                                       1
31                                                       1
32                                                       1
33                                                       1
34                                                       1
35                                                       1
36                                                       1
37                                                       1
38                                                       1
39                                                       1
40                                                       1
41                                                       1
42                                                       1
43                                                       1
44                                                       1
   &NA [&Type "ArrayOfDoubles", &Dim (45,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.4957003203979653e+00
1                                      6.2193847806662070e+00
2                                      6.3662793014623755e+00
3                                      5.8156830321281578e+00
4                                      6.2339849512238041e+00
5                                      6.2044895791619190e+00
6                                      5.8435288085614037e+00
7                                      5.7266762570274654e+00
8                                      6.3575319922924374e+00
9                                      5.6599007766252720e+00
10                                     9.2125687781656413e+00
11                                     6.1397893384669970e+00
12                                     5.7016903022640246e+00
13                                     8.3602576386866794e+00
14                                     8.1126487107561420e+00
15                                     5.7199922681949040e+00
16                                     6.2269633482543369e+00
17                                     6.1697342256177921e+00
18                                     5.9651822049219394e+00
19                                     5.7977859959921929e+00
20                                     7.2477913747427669e+00
21                                     6.1548211408723219e+00
22                                     6.2654120292752937e+00
23                                     5.6938926855236147e+00
24                                     9.2029357431718353e+00
25                                     6.3533341565355865e+00
26                                     6.2100957353384532e+00
27                                     6.2233626996049320e+00
28                                     8.5152877595221821e-01
29                                     8.5565824726631257e-01
30                                     8.3561129944690149e-01
31                                     8.5313916039396986e-01
32                                     8.5202029254228129e-01
33                                     8.4353616104321860e-01
34                                     8.4308496339785899e-01
35                                     8.4819840266238589e-01
36                                     8.4897264889477386e-01
37                                     8.2837491108597461e-01
38                                     8.2903286929399500e-01
39                                     8.3665702791146046e-01
40                                     8.3625851292505737e-01
41                                     8.3346754945796619e-01
42                                     8.2845107364710380e-01
43                                     8.4809813808515222e-01
44                                     8.4649179006066777e-01
   &ZA [&Type "ArrayOfDoubles", &Dim (45,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      6.0000000000000000e+00
7                                      6.0000000000000000e+00
8                                      6.0000000000000000e+00
9                                      6.0000000000000000e+00
10                                     9.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     6.0000000000000000e+00
13                                     8.0000000000000000e+00
14                                     8.0000000000000000e+00
15                                     6.0000000000000000e+00
16                                     6.0000000000000000e+00
17                                     6.0000000000000000e+00
18                                     6.0000000000000000e+00
19                                     6.0000000000000000e+00
20                                     7.0000000000000000e+00
21                                     6.0000000000000000e+00
22                                     6.0000000000000000e+00
23                                     6.0000000000000000e+00
24                                     9.0000000000000000e+00
25                                     6.0000000000000000e+00
26                                     6.0000000000000000e+00
27                                     6.0000000000000000e+00
28                                     1.0000000000000000e+00
29                                     1.0000000000000000e+00
30                                     1.0000000000000000e+00
31                                     1.0000000000000000e+00
32                                     1.0000000000000000e+00
33                                     1.0000000000000000e+00
34                                     1.0000000000000000e+00
35                                     1.0000000000000000e+00
36                                     1.0000000000000000e+00
37                                     1.0000000000000000e+00
38                                     1.0000000000000000e+00
39                                     1.0000000000000000e+00
40                                     1.0000000000000000e+00
41                                     1.0000000000000000e+00
42                                     1.0000000000000000e+00
43                                     1.0000000000000000e+00
44                                     1.0000000000000000e+00
   &QA [&Type "ArrayOfDoubles", &Dim (45,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -4.9570032039796530e-01
1                                     -2.1938478066620704e-01
2                                     -3.6627930146237553e-01
3                                      1.8431696787184215e-01
4                                     -2.3398495122380414e-01
5                                     -2.0448957916191901e-01
6                                      1.5647119143859634e-01
7                                      2.7332374297253459e-01
8                                     -3.5753199229243737e-01
9                                      3.4009922337472798e-01
10                                    -2.1256877816564135e-01
11                                    -1.3978933846699704e-01
12                                     2.9830969773597538e-01
13                                    -3.6025763868667937e-01
14                                    -1.1264871075614202e-01
15                                     2.8000773180509597e-01
16                                    -2.2696334825433695e-01
17                                    -1.6973422561779206e-01
18                                     3.4817795078060598e-02
19                                     2.0221400400780709e-01
20                                    -2.4779137474276691e-01
21                                    -1.5482114087232191e-01
22                                    -2.6541202927529373e-01
23                                     3.0610731447638528e-01
24                                    -2.0293574317183527e-01
25                                    -3.5333415653558653e-01
26                                    -2.1009573533845316e-01
27                                    -2.2336269960493205e-01
28                                     1.4847122404778179e-01
29                                     1.4434175273368743e-01
30                                     1.6438870055309851e-01
31                                     1.4686083960603014e-01
32                                     1.4797970745771871e-01
33                                     1.5646383895678140e-01
34                                     1.5691503660214101e-01
35                                     1.5180159733761411e-01
36                                     1.5102735110522614e-01
37                                     1.7162508891402539e-01
38                                     1.7096713070600500e-01
39                                     1.6334297208853954e-01
40                                     1.6374148707494263e-01
41                                     1.6653245054203381e-01
42                                     1.7154892635289620e-01
43                                     1.5190186191484778e-01
44                                     1.5350820993933223e-01
   &VA [&Type "ArrayOfDoubles", &Dim (45,1)] "Mayer's total valence"
                                                         0

0                                      3.7747393847922037e+00
1                                      3.6310125844416516e+00
2                                      3.6952361730663785e+00
3                                      3.4357489727013313e+00
4                                      3.9340448183189958e+00
5                                      3.8766444437011796e+00
6                                      3.4685204588764353e+00
7                                      3.4420949527384916e+00
8                                      3.7995623949150401e+00
9                                      3.8351585937031811e+00
10                                     1.0169488352696714e+00
11                                     3.6021500093097947e+00
12                                     3.9716269991147071e+00
13                                     2.0570099669955457e+00
14                                     1.9987776342265331e+00
15                                     3.7494012398305525e+00
16                                     3.8931784990404479e+00
17                                     3.8071237293977900e+00
18                                     3.7872653843112314e+00
19                                     3.8629882921625125e+00
20                                     2.9739238230238714e+00
21                                     3.7870712630219217e+00
22                                     3.8555587256183319e+00
23                                     3.8817439229680537e+00
24                                     1.0259117581380330e+00
25                                     3.7816836687506603e+00
26                                     3.8811083093785861e+00
27                                     3.9132215364371801e+00
28                                     9.6246199154248591e-01
29                                     9.6282578228478655e-01
30                                     9.5963969470566135e-01
31                                     9.5960082900509558e-01
32                                     9.6397075161676005e-01
33                                     9.6401812467355996e-01
34                                     9.5933742300312885e-01
35                                     9.6790296051332136e-01
36                                     9.6836893170495919e-01
37                                     9.6427313916935964e-01
38                                     9.6072329470085949e-01
39                                     9.6516948105531930e-01
40                                     9.6509198083162340e-01
41                                     9.6586952731336673e-01
42                                     9.6430080118192296e-01
43                                     9.6811544149332729e-01
44                                     9.6737070041120865e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (45,1)] "Mayer's bonded valence"
                                                         0

0                                      3.7747393847922046e+00
1                                      3.6310125844417005e+00
2                                      3.6952361730661716e+00
3                                      3.4357489727012815e+00
4                                      3.9340448183191272e+00
5                                      3.8766444437012666e+00
6                                      3.4685204588763909e+00
7                                      3.4420949527385050e+00
8                                      3.7995623949149069e+00
9                                      3.8351585937030834e+00
10                                     1.0169488352696803e+00
11                                     3.6021500093095691e+00
12                                     3.9716269991146094e+00
13                                     2.0570099669956186e+00
14                                     1.9987776342265597e+00
15                                     3.7494012398306049e+00
16                                     3.8931784990404799e+00
17                                     3.8071237293978362e+00
18                                     3.7872653843112110e+00
19                                     3.8629882921624361e+00
20                                     2.9739238230238287e+00
21                                     3.7870712630218426e+00
22                                     3.8555587256182076e+00
23                                     3.8817439229678428e+00
24                                     1.0259117581379993e+00
25                                     3.7816836687505431e+00
26                                     3.8811083093786998e+00
27                                     3.9132215364372822e+00
28                                     9.6246199154247336e-01
29                                     9.6282578228479643e-01
30                                     9.5963969470566624e-01
31                                     9.5960082900510835e-01
32                                     9.6397075161677204e-01
33                                     9.6401812467351511e-01
34                                     9.5933742300310820e-01
35                                     9.6790296051335212e-01
36                                     9.6836893170497451e-01
37                                     9.6427313916934199e-01
38                                     9.6072329470086726e-01
39                                     9.6516948105531841e-01
40                                     9.6509198083161629e-01
41                                     9.6586952731332198e-01
42                                     9.6430080118186101e-01
43                                     9.6811544149335171e-01
44                                     9.6737070041124740e-01
   &FA [&Type "ArrayOfDoubles", &Dim (45,1)] "Mayer's free valence"
                                                         0

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3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
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11                                     0.0000000000000000e+00
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13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
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18                                     0.0000000000000000e+00
19                                     0.0000000000000000e+00
20                                     0.0000000000000000e+00
21                                     0.0000000000000000e+00
22                                     0.0000000000000000e+00
23                                     0.0000000000000000e+00
24                                     0.0000000000000000e+00
25                                     0.0000000000000000e+00
26                                     0.0000000000000000e+00
27                                     0.0000000000000000e+00
28                                     0.0000000000000000e+00
29                                     0.0000000000000000e+00
30                                     0.0000000000000000e+00
31                                     0.0000000000000000e+00
32                                     0.0000000000000000e+00
33                                     0.0000000000000000e+00
34                                     0.0000000000000000e+00
35                                     0.0000000000000000e+00
36                                     0.0000000000000000e+00
37                                     0.0000000000000000e+00
38                                     0.0000000000000000e+00
39                                     0.0000000000000000e+00
40                                     0.0000000000000000e+00
41                                     0.0000000000000000e+00
42                                     0.0000000000000000e+00
43                                     0.0000000000000000e+00
44                                     0.0000000000000000e+00
$End
$VdW_Correction
   &GeometryIndex 1
   &ListStatus       OUT
   &VDW [&Type "Double"]      -2.0592871527222181e-02
$End
$Calculation_Info
   &GeometryIndex 1
   &ListStatus       OUT
   &MULT [&Type "Integer"] 1
   &CHARGE [&Type "Integer"] 0
   &NUMOFATOMS [&Type "Integer"] 45
   &NUMOFELECTRONS [&Type "Integer"] 196
   &NUMOFFCELECTRONS [&Type "Integer"] 1
   &NUMOFCORRELECTRONS [&Type "Integer"] 0
   &NUMOFBASISFUNCTS [&Type "Integer"] 642
   &NUMOFAUXCBASISFUNCTS [&Type "Integer"] 0
   &NUMOFAUXJBASISFUNCTS [&Type "Integer"] 1037
   &NUMOFAUXJKBASISFUNCTS [&Type "Integer"] 0
   &NUMOFCABSBASISFUNCTS [&Type "Integer"] 0
   &TOTALENERGY [&Type "Double"]      -1.2913469208034342e+03  "Hartrees"
$End
$SCF_Dipole_Moment
   &GeometryIndex 1
   &ListStatus       OUT
   &METHOD [&Type "String"] "SCF"
   &LEVEL [&Type "String"] "Relaxed density"
   &MULT [&Type "Integer"] 1
   &STATE [&Type "Integer"] -1
   &IRREP [&Type "Integer"] 0
   &NATOMS [&Type "Integer"] 45
   &DODIPOLEATOM [&Type "Boolean"] false
   &DIPOLEELECCONTRIB [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      5.3259219841752461e+01
1                                     -3.1212784332506849e-01
2                                     -1.0317748385215488e+01
   &DIPOLENUCCONTRIB [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -5.6977313493584987e+01
1                                      2.0546224054041140e-01
2                                      1.0638175756784111e+01
   &DIPOLETOTAL [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                     -3.7180936518325254e+00
1                                     -1.0666560278465709e-01
2                                      3.2042737156862344e-01
   &DIPOLEMAGNITUDE [&Type "Double", &Units "a.u."]       3.7333994770269516e+00
$End
$SCF_Quadrupole_Moment
   &GeometryIndex 1
   &ListStatus       OUT
   &METHOD [&Type "String"] "SCF"
   &LEVEL [&Type "String"] "Relaxed density"
   &MULT [&Type "Integer"] 1
   &STATE [&Type "Integer"] -1
   &IRREP [&Type "Integer"] 0
   &NATOMS [&Type "Integer"] 45
   &DOQUADATOM [&Type "Boolean"] false
   &ISOTROPICQUADMOMENT [&Type "Double", &Units "a.u."]      -1.2805481000659296e+02
   &QUADELECCONTRIB [&Type "ArrayOfDoubles", &Dim (6,1)] "Electronic contribution.  Order: XX, YY, ZZ, XY, XZ, YZ"
                                                         0

0                                     -1.8447661191807863e+04
1                                     -1.0296498773533085e+03
2                                     -1.2322504136554278e+03
3                                      2.1863451340289239e+03
4                                     -6.8640154436947057e+02
5                                     -6.8640154436947057e+02
   &QUADNUCCONTRIB [&Type "ArrayOfDoubles", &Dim (6,1)] "Nuclear contribution.  Order: XX, YY, ZZ, XY, XZ, YZ"
                                                         0

0                                      1.8300667272271978e+04
1                                      9.0885189812910517e+02
2                                      1.1158778823957380e+03
3                                     -2.1813407419517685e+03
4                                      6.8917554979740964e+02
5                                      6.8917554979740964e+02
   &QUADTOTAL [&Type "ArrayOfDoubles", &Dim (6,1)] "Total.  Order: XX, YY, ZZ, XY, XZ, YZ"
                                                         0

0                                     -1.4699391953588565e+02
1                                     -1.2079797922420335e+02
2                                     -1.1637253125968982e+02
3                                      5.0043920771554440e+00
4                                      5.1136625039889623e+00
5                                      2.7740054279390733e+00
   &QUADDIAGONALIZED [&Type "ArrayOfDoubles", &Units "a.u.", &Dim (3,1)] "The diagonalized tensor"
                                                         0

0                                     -1.4856291349081840e+02
1                                     -1.2196794061405699e+02
2                                     -1.1363357591490352e+02
$End
$SCF_Polarizability
   &GeometryIndex 1
   &ListStatus       OUT
   &METHOD [&Type "String"] "SCF"
   &LEVEL [&Type "String"] "Relaxed density"
   &MULT [&Type "Integer"] 1
   &STATE [&Type "Integer"] -1
   &IRREP [&Type "Integer"] 0
   &NATOMS [&Type "Integer"] 45
   &DODIPOLEATOM [&Type "Boolean"] false
   &RAWCARTESIAN [&Type "ArrayOfDoubles", &Units "a.u", &Dim (3,3)] 
                                                         0                           1                           2

0                                      5.1185855130208569e+02        -3.1653666081915340e+01        -3.5944700604901101e+01
1                                     -3.1653666081915340e+01         2.0334606255245023e+02         4.3421284490589763e+01
2                                     -3.5944700604901101e+01         4.3421284490589763e+01         2.1116122078072456e+02
   &DIAGONALIZEDTENSOR [&Type "ArrayOfDoubles", &Dim (3,1)] 
                                                         0

0                                      1.6365444235863967e+02
1                                      2.4234217800086279e+02
2                                      5.2036921427575805e+02
   &ORIENTATION [&Type "ArrayOfDoubles", &Dim (3,3)] 
                                                         0                           1                           2

0                                      2.7550901761162461e-03         1.7493192900642779e-01        -9.8457667537485916e-01
1                                     -7.3709138298166188e-01         6.6572487579683171e-01         1.1621825536237296e-01
2                                      6.7578746852268745e-01         7.2540279152990772e-01         1.3077494954430188e-01
   &ISOTROPICPOLAR [&Type "Double"]       3.0878861154508684e+02
$End
