1,3-propanedithiol - Electronic Supporting Information

Electronic Supporting Information

On the torsional flexibility of the dihydrolipoic acid's pharmacofore: 1,3-propanedithiol

Annalisa Vigorito, Camilla Calabrese, Ettore Paltanin, Sonia Melandri, Assimo Maris

Theoretical results for the 25 non-equivalent conformers of 1,3-propanedithiol, in isolated and aqueous phases, from MP2/6-311++G(d,p) and MP2/aug-cc-pVTZ level calculations:

Structures
Energy values
SH torsion energy pathways

Measured rotational transition lines of 1,3-propanedithiol

Structures

Figures show the PAS.

Geometrical parameters are reported as internal coordinates.

Distances in Å, planar and dihedral angles in degrees.

01) gGGg

              MP2/6-311++G(d,p)      MP2/aug-cc-pVTZ
S1                                     
C2  S1        1.8190	             1.8207		 	
C3  C2	S1    1.5268 113.91	     1.5219 113.96	
C4  C3	C2 S1 1.5268 114.41  62.41   1.5219 114.03   60.40
S5  C4	C3 C2 1.8190 113.91  62.41   1.8207 113.96   60.40
H6  S1	C2 C3 1.3368  95.59  62.60   1.3387  96.23   65.16
H7  C2	C3 S1 1.0925 110.28 123.42   1.0882 110.93  123.41
H8  C2	C3 S1 1.0928 110.00 242.26   1.0898 110.16  242.94
H9  C3	C4 C2 1.0982 108.30 122.17   1.0941 108.42  122.08
H10 C3	C4 C2 1.0982 109.29 238.39   1.0941 109.36  238.44
H11 C4	S5 C3 1.0928 105.15 120.51   1.0898 104.50  120.29
H12 C4	S5 C3 1.0925 109.39 236.09   1.0882 108.96  235.53
H13 S5	C4 C3 1.3368  95.60  62.55   1.3387  96.23   65.16

02) gGGg'

               MP2/6-311++G(d,p)      MP2/aug-cc-pVTZ
S1          
C2  S1         1.8190	              1.8211              	
C3  C2	S1     1.5258 114.21	      1.5210 114.37 
C4  C3	C2  S1 1.5278 115.02  54.96   1.5222 114.46  53.88
S5  C4	C3  C2 1.8194 114.23  57.21   1.8211 114.08  57.30
H6  S1	C2  C3 1.3368  95.75  58.10   1.3388  96.48  59.81
H7  C2	C3  S1 1.0925 110.11 123.67   1.0883 110.79 123.86
H8  C2	C3  S1 1.0930 110.18 241.86   1.0901 110.14 242.87
H9  C3	C4  C2 1.0985 108.01 122.20   1.0944 108.29 122.25
H10 C3	C4  C2 1.0970 109.13 238.74   1.0932 109.27 238.85
H11 C4	S5  C3 1.0913 108.65 124.41   1.0876 108.16 124.26
H12 C4	S5  C3 1.0934 105.65 239.65   1.0895 105.13 239.38
H13 S5	C4  C3 1.3362  95.95 -80.94   1.3386  96.14 -80.08

03) aGGg'

               MP2/6-311++G(d,p)      MP2/aug-cc-pVTZ
S1          
C2  S1         1.8250                 1.8268                	
C3  C2	S1     1.5259 109.65 	      1.5214 109.41 
C4  C3	C2  S1 1.5295 114.48  54.90   1.5247 114.16  55.37
S5  C4	C3  C2 1.8184 114.48  56.48   1.8201 114.25  56.06
H6  S1	C2  C3 1.3354  95.97 174.91   1.3373  96.52 178.72
H7  C2	C3  S1 1.0921 109.40 119.97   1.0880 110.07 119.85
H8  C2	C3  S1 1.0921 109.72 239.31   1.0883 109.97 240.20
H9  C3	C4  C2 1.0974 108.21 122.43   1.0936 108.35 122.26
H10 C3	C4  C2 1.0958 108.98 239.31   1.0919 109.18 239.24
H11 C4	S5  C3 1.0926 108.89 125.29   1.0888 108.26 124.84
H12 C4	S5  C3 1.0935 105.30 239.78   1.0896 105.13 239.39
H13 S5	C4  C3 1.3366  95.85 -77.02   1.3394  95.77 -76.75

04) g'GGg'

               MP2/6-311++G(d,p)      MP2/aug-cc-pVTZ
S1          
C2  S1         1.8202                 1.8223              	
C3  C2	S1     1.5260 114.65	      1.5209 114.43 
C4  C3	C2  S1 1.5260 114.86  61.96   1.5209 114.20  60.62
S5  C4	C3  C2 1.8202 114.65  61.96   1.8223 114.44  60.62
H6  S1	C2  C3 1.3358  96.82 -71.02   1.3382  97.11 -72.14
H7  C2	C3  S1 1.0934 109.51 117.05   1.0897 110.07 116.95
H8  C2	C3  S1 1.0924 110.94 234.85   1.0885 111.25 235.70
H9  C3	C4  C2 1.0969 108.05 121.62   1.0930 108.23 121.62
H10 C3	C4  C2 1.0969 108.79 238.78   1.0930 109.03 238.82
H11 C4	S5  C3 1.0924 109.85 125.73   1.0885 109.16 125.40
H12 C4	S5  C3 1.0934 104.50 240.12   1.0897 104.22 239.74
H13 S5	C4  C3 1.3358  96.82 -71.02   1.3382  97.11 -72.14

05) aGGg

               MP2/6-311++G(d,p)      MP2/aug-cc-pVTZ
S1          
C2  S1         1.8255	    	      1.8264                
C3  C2	S1     1.5271 109.58	      1.5218 109.00 
C4  C3	C2  S1 1.5282 114.23  67.50   1.5238 114.04  64.29
S5  C4	C3  C2 1.8187 113.88  62.49   1.8207 113.98  59.84
H6  S1	C2  C3 1.3347  96.37 198.67   1.3369  96.77 188.07
H7  C2	C3  S1 1.0921 109.72 120.29   1.0879 110.09 119.60
H8  C2	C3  S1 1.0915 109.41 240.13   1.0881 110.00 240.46
H9  C3	C4  C2 1.0981 108.51 122.41   1.0942 108.53 122.36
H10 C3	C4  C2 1.0969 109.26 238.63   1.0928 109.21 238.73
H11 C4	S5  C3 1.0926 105.07 120.71   1.0898 104.38 120.96
H12 C4	S5  C3 1.0924 109.33 236.26   1.0883 108.89 235.82
H13 S5	C4  C3 1.3368  95.52  61.87   1.3386  96.13  66.83

06) aGGa

               MP2/6-311++G(d,p)      MP2/aug-cc-pVTZ
S1          
C2  S1         1.8239                 1.8257               
C3  C2	S1     1.5282 109.49          1.5237 108.94 
C4  C3	C2  S1 1.5282 114.29  61.01   1.5237 114.07  64.42
S5  C4	C3  C2 1.8240 109.49  60.84   1.8257 108.94  64.43
H6  S1	C2  C3 1.3351  95.94 175.53   1.3369  96.72 185.78
H7  C2	C3  S1 1.0923 109.08 119.53   1.0880 109.88 119.39
H8  C2	C3  S1 1.0925 110.45 239.17   1.0884 110.64 240.22
H9  C3	C4  C2 1.0964 108.30 122.01   1.0929 108.44 122.03
H10 C3	C4  C2 1.0963 109.24 238.53   1.0929 109.29 238.44
H11 C4	S5  C3 1.0924 109.66 121.35   1.0884 108.99 120.80
H12 C4	S5  C3 1.0923 109.24 240.63   1.0880 109.04 240.09
H13 S5	C4  C3 1.3351  95.92 174.27   1.3369  96.72 185.79

07) g'AG_g

               MP2/6-311++G(d,p)      MP2/aug-cc-pVTZ
S1          
C2  S1         1.8158                 1.8171               	
C3  C2	S1     1.5237 113.16	      1.5191 113.32 
C4  C3	C2  S1 1.5283 113.06 182.86   1.5241 112.63 182.41
S5  C4	C3  C2 1.8201 114.00  65.74   1.8219 114.06  63.85
H6  S1	C2  C3 1.3363  95.73 -57.30   1.3383  96.44 -61.76
H7  C2	C3  S1 1.0926 110.19 117.74   1.0896 110.31 117.29
H8  C2	C3  S1 1.0944 110.30 236.45   1.0903 110.91 236.49
H9  C3	C4  C2 1.0981 108.27 121.08   1.0941 108.47 121.06
H10 C3	C4  C2 1.0959 109.97 237.51   1.0918 110.00 237.70
H11 C4	S5  C3 1.0949 105.26 120.83   1.0914 104.52 120.96
H12 C4	S5  C3 1.0928 109.33 235.99   1.0886 108.83 235.51
H13 S5	C4  C3 1.3364  95.33  61.49   1.3383  95.99  64.55

08) gAGg

               MP2/6-311++G(d,p)      MP2/aug-cc-pVTZ
S1          
C2  S1         1.8177                 1.8192              	
C3  C2	S1     1.5239 113.13	      1.5193 113.26 
C4  C3	C2  S1 1.5282 113.08 178.54   1.5238 112.58 179.30
S5  C4	C3  C2 1.8208 114.14  66.58   1.8228 114.13  65.25
H6  S1	C2  C3 1.3361  95.54  59.95   1.3380  96.16  66.72
H7  C2	C3  S1 1.0911 110.87 124.16   1.0878 111.16 123.78
H8  C2	C3  S1 1.0951 109.78 243.04   1.0915 110.24 243.16
H9  C3	C4  C2 1.0966 108.91 121.19   1.0927 109.09 121.20
H10 C3	C4  C2 1.0973 109.38 237.58   1.0929 109.47 237.87
H11 C4	S5  C3 1.0950 105.31 120.81   1.0914 104.58 120.96
H12 C4	S5  C3 1.0927 109.25 235.90   1.0885 108.69 235.44
H13 S5	C4  C3 1.3364  95.30  62.17   1.3382  95.98  66.71

09) gAGg'

               MP2/6-311++G(d,p)      MP2/aug-cc-pVTZ
S1          
C2  S1         1.8177	              1.8196               
C3  C2	S1     1.5235 113.25	      1.5187 113.27 
C4  C3	C2  S1 1.5280 113.29 174.33   1.5233 112.77 175.88
S5  C4	C3  C2 1.8206 114.90  66.60   1.8227 114.60  66.53
H6  S1	C2  C3 1.3361  95.40  58.38   1.3381  96.05  64.42
H7  C2	C3  S1 1.0917 110.88 123.39   1.0884 111.31 123.09
H8  C2	C3  S1 1.0955 109.97 242.69   1.0919 110.49 242.96
H9  C3	C4  C2 1.0967 108.60 120.88   1.0927 108.92 120.91
H10 C3	C4  C2 1.0962 109.19 237.75   1.0920 109.31 237.99
H11 C4	S5  C3 1.0943 109.52 125.18   1.0900 108.89 125.39
H12 C4	S5  C3 1.0937 104.62 239.79   1.0899 104.16 239.67
H13 S5	C4  C3 1.3350  96.68 -73.28   1.3369  97.14 -74.58

10) g'AGg'

               MP2/6-311++G(d,p)      MP2/aug-cc-pVTZ
S1          
C2  S1         1.8159                 1.8177              	
C3  C2	S1     1.5233 113.43	      1.5187 113.38 
C4  C3	C2  S1 1.5283 113.04 177.80   1.5237 112.64 178.69
S5  C4	C3  C2 1.8202 114.69  65.21   1.8220 114.48  65.34
H6  S1	C2  C3 1.3361  95.67 -57.67   1.3382  96.30 -62.15
H7  C2	C3  S1 1.0931 110.14 117.02   1.0902 110.40 116.64
H8  C2	C3  S1 1.0950 110.43 236.09   1.0909 111.13 236.30
H9  C3	C4  C2 1.0981 107.96 120.76   1.0940 108.33 120.74
H10 C3	C4  C2 1.0948 109.88 237.62   1.0908 109.92 237.82
H11 C4	S5  C3 1.0943 109.42 125.08   1.0899 108.84 125.31
H12 C4	S5  C3 1.0936 104.76 239.75   1.0899 104.28 239.63
H13 S5	C4  C3 1.3352  96.62 -74.76   1.3370  97.05 -74.98

11) aAGg

               MP2/6-311++G(d,p)      MP2/aug-cc-pVTZ
S1          
C2  S1         1.8224                 1.8228              	
C3  C2	S1     1.5248 108.80	      1.5200 108.14 
C4  C3	C2  S1 1.5272 113.03 175.54   1.5230 112.61 178.68
S5  C4	C3  C2 1.8200 114.09  63.85   1.8219 114.28  63.13
H6  S1	C2  C3 1.3351  96.42 162.17   1.3374  96.91 175.46
H7  C2	C3  S1 1.0907 109.89 120.06   1.0873 110.28 119.84
H8  C2	C3  S1 1.0941 109.63 239.67   1.0900 110.11 240.46
H9  C3	C4  C2 1.0980 108.10 121.12   1.0939 108.45 121.14
H10 C3	C4  C2 1.0963 109.67 237.52   1.0927 109.66 237.77
H11 C4	S5  C3 1.0947 105.27 120.89   1.0912 104.54 121.00
H12 C4	S5  C3 1.0927 109.32 236.09   1.0885 108.77 235.56
H13 S5	C4  C3 1.3365  95.30  60.41   1.3383  96.02  64.65

12) gAGa

               MP2/6-311++G(d,p)      MP2/aug-cc-pVTZ
S1          
C2  S1         1.8175                 1.8193               	
C3  C2	S1     1.5254 113.03	      1.5209 113.05 
C4  C3	C2  S1 1.5282 113.09 173.19   1.5242 112.79 175.59
S5  C4	C3  C2 1.8249 109.85  62.77   1.8269 109.37  63.83
H6  S1	C2  C3 1.3361  95.50  59.10   1.3381  96.14  64.95
H7  C2	C3  S1 1.0918 111.44 124.00   1.0884 111.76 123.66
H8  C2	C3  S1 1.0950 109.75 242.83   1.0913 110.31 243.09
H9  C3	C4  C2 1.0956 108.48 120.66   1.0915 108.80 120.93
H10 C3	C4  C2 1.0967 109.63 237.29   1.0927 109.51 237.70
H11 C4	S5  C3 1.0940 109.93 120.67   1.0898 109.34 120.97
H12 C4	S5  C3 1.0924 109.22 240.13   1.0881 108.70 239.89
H13 S5	C4  C3 1.3354  96.11 171.49   1.3372  96.70 173.47

13) g'AGa

               MP2/6-311++G(d,p)      MP2/aug-cc-pVTZ
S1          
C2  S1         1.8159                 1.8179              	
C3  C2	S1     1.5255 113.15 	      1.5210 113.11 
C4  C3	C2  S1 1.5286 112.93 178.03   1.5243 112.69 179.29
S5  C4	C3  C2 1.8243 109.65  63.77   1.8263 109.18  64.47
H6  S1	C2  C3 1.3363  95.66 -57.86   1.3383  96.30 -62.08
H7  C2	C3  S1 1.0929 110.87 117.68   1.0900 110.98 117.19
H8  C2	C3  S1 1.0943 110.20 236.33   1.0901 110.94 236.48
H9  C3	C4  C2 1.0969 107.87 120.53   1.0928 108.23 120.73
H10 C3	C4  C2 1.0954 110.27 237.04   1.0915 110.11 237.45
H11 C4	S5  C3 1.0941 109.85 120.52   1.0897 109.27 120.87
H12 C4	S5  C3 1.0925 109.35 240.07   1.0882 108.86 239.85
H13 S5	C4  C3 1.3353  96.11 176.40   1.3371  96.69 177.87

14) aAGg'

               MP2/6-311++G(d,p)      MP2/aug-cc-pVTZ
S1          
C2  S1         1.8214                 1.8225              	
C3  C2	S1     1.5248 108.88 	      1.5199 108.18 
C4  C3	C2  S1 1.5271 112.86 170.63   1.5226 112.57 174.81
S5  C4	C3  C2 1.8198 114.69  63.74   1.8218 114.61  65.10
H6  S1	C2  C3 1.3353  96.44 163.77   1.3375  96.95 174.97
H7  C2	C3  S1 1.0916 109.77 119.50   1.0881 110.34 119.25
H8  C2	C3  S1 1.0948 109.73 239.55   1.0905 110.32 240.31
H9  C3	C4  C2 1.0982 107.85 120.72   1.0941 108.31 120.76
H10 C3	C4  C2 1.0950 109.64 237.66   1.0915 109.64 237.90
H11 C4	S5  C3 1.0941 109.44 125.02   1.0898 108.89 125.29
H12 C4	S5  C3 1.0936 104.76 239.75   1.0898 104.22 239.66
H13 S5	C4  C3 1.3354  96.54 -73.78   1.3370  97.01 -74.11

15) aAGa

               MP2/6-311++G(d,p)      MP2/aug-cc-pVTZ
S1          
C2  S1         1.8219	              1.8228              	
C3  C2	S1     1.5268 108.68	      1.5219 108.00 
C4  C3	C2  S1 1.5274 112.70 169.77   1.5231 112.59 174.91
S5  C4	C3  C2 1.8243 109.66  61.20   1.8266 109.39  62.41
H6  S1	C2  C3 1.3352  96.45 164.02   1.3374  96.90 175.71
H7  C2	C3  S1 1.0915 110.42 119.90   1.0880 110.85 119.64
H8  C2	C3  S1 1.0938 109.57 239.58   1.0897 110.18 240.33
H9  C3	C4  C2 1.0971 107.73 120.47   1.0929 108.21 120.78
H10 C3	C4  C2 1.0955 110.03 237.14   1.0921 109.79 237.62
H11 C4	S5  C3 1.0939 109.84 120.53   1.0895 109.31 120.93
H12 C4	S5  C3 1.0925 109.36 240.07   1.0881 108.76 239.90
H13 S5	C4  C3 1.3355  96.07 174.18   1.3372  96.56 174.36

16) gAAg

               MP2/6-311++G(d,p)      MP2/aug-cc-pVTZ
S1          
C2  S1         1.8179                 1.8186              	
C3  C2	S1     1.5255 113.19 	      1.5218 113.36 
C4  C3	C2  S1 1.5255 111.86 176.75   1.5218 111.22 177.05
S5  C4	C3  C2 1.8179 113.19 176.75   1.8186 113.36 177.05
H6  S1	C2  C3 1.3360  95.46  56.61   1.3381  96.11  61.20
H7  C2	C3  S1 1.0938 110.62 123.67   1.0899 111.09 123.61
H8  C2	C3  S1 1.0947 110.30 242.62   1.0911 110.60 242.92
H9  C3	C4  C2 1.0959 109.86 121.38   1.0917 109.97 121.26
H10 C3	C4  C2 1.0959 109.15 238.21   1.0917 109.33 238.37
H11 C4	S5  C3 1.0947 105.06 120.41   1.0911 104.58 120.56
H12 C4	S5  C3 1.0938 109.78 235.87   1.0899 109.36 235.44
H13 S5	C4  C3 1.3360  95.46  56.70   1.3381  96.11  61.20

17) gAAg'

               MP2/6-311++G(d,p)      MP2/aug-cc-pVTZ
S1          
C2  S1         1.8181                 1.8188              	
C3  C2	S1     1.5256 113.24          1.5219 113.41 
C4  C3	C2  S1 1.5256 111.80 177.88   1.5219 111.18 178.23
S5  C4	C3  C2 1.8181 113.25 182.12   1.8187 113.41 181.77
H6  S1	C2  C3 1.3361  95.51  57.41   1.3380  96.12  62.22
H7  C2	C3  S1 1.0937 110.83 123.87   1.0898 111.25 123.71
H8  C2	C3  S1 1.0946 110.08 242.83   1.0911 110.44 242.99
H9  C3	C4  C2 1.0943 109.73 121.98   1.0903 109.89 121.87
H10 C3	C4  C2 1.0974 109.31 238.84   1.0931 109.45 238.97
H11 C4	S5  C3 1.0938 109.77 124.46   1.0898 109.31 124.77
H12 C4	S5  C3 1.0947 104.98 239.87   1.0911 104.58 239.61
H13 S5	C4  C3 1.3361  95.51 -57.48   1.3380  96.12 -62.22

18) aAAg

               MP2/6-311++G(d,p)      MP2/aug-cc-pVTZ
S1          
C2  S1         1.8223                 1.8229              	
C3  C2	S1     1.5266 108.87  	      1.5226 108.33 
C4  C3	C2  S1 1.5249 111.43 180.94   1.5207 110.93 179.54
S5  C4	C3  C2 1.8173 113.26 177.74   1.8189 113.42 178.00
H6  S1	C2  C3 1.3355  96.31 189.11   1.3376  96.94 180.75
H7  C2	C3  S1 1.0935 109.86 120.30   1.0894 110.32 119.70
H8  C2	C3  S1 1.0935 109.73 240.14   1.0893 110.44 240.32
H9  C3	C4  C2 1.0963 109.45 121.14   1.0926 109.59 121.06
H10 C3	C4  C2 1.0955 109.19 238.15   1.0913 109.50 238.30
H11 C4	S5  C3 1.0945 105.00 120.34   1.0910 104.54 120.46
H12 C4	S5  C3 1.0938 109.79 235.78   1.0897 109.29 235.38
H13 S5	C4  C3 1.3361  95.52  57.39   1.3381  96.14  62.38

19) aAAa

               MP2/6-311++G(d,p)      MP2/aug-cc-pVTZ
S1          
C2  S1         1.8226	              1.8231              	
C3  C2	S1     1.5259 108.89	      1.5217 108.33 
C4  C3	C2  S1 1.5259 111.12 181.92   1.5217 110.75 180.01
S5  C4	C3  C2 1.8226 108.90 178.07   1.8231 108.34 179.99
H6  S1	C2  C3 1.3354  96.27 191.66   1.3375  96.87 180.07
H7  C2	C3  S1 1.0933 110.03 120.40   1.0892 110.34 119.67
H8  C2	C3  S1 1.0933 109.60 240.29   1.0892 110.34 240.33
H9  C3	C4  C2 1.0960 109.55 121.20   1.0923 109.67 121.18
H10 C3	C4  C2 1.0960 109.55 238.80   1.0923 109.67 238.82
H11 C4	S5  C3 1.0933 109.81 120.54   1.0892 109.34 120.30
H12 C4	S5  C3 1.0933 109.46 240.20   1.0892 109.34 239.71
H13 S5	C4  C3 1.3354  96.27 168.28   1.3375  96.87 179.93

20) gGG'g

               MP2/6-311++G(d,p)      MP2/aug-cc-pVTZ
S1          
C2  S1         1.8205                 1.8231              	
C3  C2	S1     1.5272 115.99  	      1.5222 116.00 
C4  C3	C2  S1 1.5347 115.07  64.32   1.5297 114.70  60.58
S5  C4	C3  C2 1.8197 116.42 -95.52   1.8211 115.89 -95.59
H6  S1	C2  C3 1.3367  95.51  58.42   1.3388  96.26  60.49
H7  C2	C3  S1 1.0932 109.86 123.93   1.0889 110.55 124.06
H8  C2	C3  S1 1.0949 109.64 241.64   1.0913 110.04 242.47
H9  C3	C4  C2 1.0959 109.58 124.85   1.0914 109.55 124.55
H10 C3	C4  C2 1.0986 108.30 241.12   1.0946 108.58 241.01
H11 C4	S5  C3 1.0935 103.63 120.07   1.0896 103.40 120.41
H12 C4	S5  C3 1.0946 109.63 234.00   1.0906 108.99 234.18
H13 S5	C4  C3 1.3342  95.92  67.69   1.3380  95.86  66.79

21) aGG'g

               MP2/6-311++G(d,p)      MP2/aug-cc-pVTZ
S1          
C2  S1         1.8262                 1.8293                	
C3  C2	S1     1.5286 112.11	      1.5234 112.00 
C4  C3	C2  S1 1.5335 115.18  70.74   1.5266 115.23  71.43
S5  C4	C3  C2 1.8199 116.67 -90.67   1.8217 116.33 -86.44
H6  S1	C2  C3 1.3359  95.77 185.36   1.3385  95.84 178.60
H7  C2	C3  S1 1.0927 109.04 120.23   1.0884 109.41 119.47
H8  C2	C3  S1 1.0940 109.05 238.81   1.0900 109.86 238.75
H9  C3	C4  C2 1.0955 109.95 125.48   1.0916 109.80 125.35
H10 C3	C4  C2 1.0978 107.71 241.81   1.0941 107.64 241.69
H11 C4	S5  C3 1.0936 103.51 119.86   1.0900 103.19 119.83
H12 C4	S5  C3 1.0946 109.76 233.91   1.0905 109.23 233.56
H13 S5	C4  C3 1.3341  96.36  66.46   1.3375  96.85  69.63

22) g'GG'g

               MP2/6-311++G(d,p)      MP2/aug-cc-pVTZ
S1          
C2  S1         1.8217                 1.8245              	
C3  C2	S1     1.5278 116.04 	      1.5224 115.86 
C4  C3	C2  S1 1.5363 113.97  60.93   1.5312 113.79  60.72
S5  C4	C3  C2 1.8207 115.42 101.66   1.8228 114.91 -99.76
H6  S1	C2  C3 1.3362  96.37 -75.02   1.3384  96.74 -73.60
H7  C2	C3  S1 1.0939 109.53 118.27   1.0900 110.07 117.95
H8  C2	C3  S1 1.0938 110.32 235.95   1.0897 110.83 236.50
H9  C3	C4  C2 1.0944 109.87 123.95   1.0903 109.58 123.83
H10 C3	C4  C2 1.0980 108.93 240.97   1.0941 108.94 240.89
H11 C4	S5  C3 1.0931 103.74 120.48   1.0892 103.55 120.72
H12 C4	S5  C3 1.0954 110.02 234.27   1.0915 109.59 234.60
H13 S5	C4  C3 1.3345  95.92  52.35   1.3387  96.00  49.64

23) gGG'g'

               MP2/6-311++G(d,p)      MP2/aug-cc-pVTZ
S1          
C2  S1         1.8180                 1.8214              	
C3  C2	S1     1.5272 115.28 	      1.5230 115.13 
C4  C3	C2  S1 1.5340 114.16  56.29   1.5287 113.85  51.71
S5  C4	C3  C2 1.8269 114.90 -92.34   1.8275 114.52 -92.17
H6  S1	C2  C3 1.3361  95.86  56.92   1.3381  96.51  52.79
H7  C2	C3  S1 1.0932 110.18 124.89   1.0888 110.67 124.71
H8  C2	C3  S1 1.0951 109.35 242.69   1.0914 109.92 243.30
H9  C3	C4  C2 1.0956 109.44 123.80   1.0913 109.44 123.47
H10 C3	C4  C2 1.0985 108.90 240.58   1.0943 109.14 240.26
H11 C4	S5  C3 1.0918 107.53 123.18   1.0875 107.17 123.80
H12 C4	S5  C3 1.0940 106.84 237.87   1.0901 105.68 238.20
H13 S5	C4  C3 1.3360  95.72 261.24   1.3382  96.00 266.69

24) aGG'g'

               MP2/6-311++G(d,p)      MP2/aug-cc-pVTZ
S1                                    
C2  S1         1.8261                 1.8292               	
C3  C2	S1     1.5273 112.22 	      1.5221 111.82 
C4  C3	C2  S1 1.5333 114.33  61.58   1.5283 114.16  60.76
S5  C4	C3  C2 1.8214 115.27 -88.74   1.8234 114.71 -88.43
H6  S1	C2  C3 1.3373  94.59 176.93   1.3396  94.83 178.68
H7  C2	C3  S1 1.0929 108.97 120.90   1.0885 109.67 120.47
H8  C2	C3  S1 1.0945 108.67 239.06   1.0902 109.45 239.65
H9  C3	C4  C2 1.0957 110.24 124.99   1.0914 109.78 124.26
H10 C3	C4  C2 1.0978 108.14 241.55   1.0937 108.54 241.07
H11 C4	S5  C3 1.0923 108.34 124.30   1.0880 107.81 124.31
H12 C4	S5  C3 1.0949 105.37 238.65   1.0912 105.00 238.52
H13 S5	C4  C3 1.3365  95.41 287.23   1.3382  95.75 284.15

25) aGG'a

               MP2/6-311++G(d,p)      MP2/aug-cc-pVTZ
S1                                      
C2  S1         1.8271                 1.8285  
C3  C2	S1     1.5275 112.50          1.5224 111.54 
C4  C3	C2  S1 1.5344 114.90  64.19   1.5318 114.27  60.97
S5  C4	C3  C2 1.8253 110.62 -91.10   1.8253 109.36 -96.08
H6  S1	C2  C3 1.3368  94.73 164.23   1.3392  95.06 172.53
H7  C2	C3  S1 1.0927 108.53 120.09   1.0885 109.48 120.07
H8  C2	C3  S1 1.0943 109.05 238.14   1.0900 109.66 239.32
H9  C3	C4  C2 1.0966 110.20 125.38   1.0927 110.08 124.30
H10 C3	C4  C2 1.0966 107.82 241.37   1.0921 108.56 240.71
H11 C4	S5  C3 1.0920 108.68 120.29   1.0875 108.40 120.50
H12 C4	S5  C3 1.0943 109.82 239.09   1.0900 109.31 239.15
H13 S5	C4  C3 1.3362  95.98 174.77   1.3382  96.85 174.83

Energy values (hartrees)

		MP2/6-311++G(d,p)				MP2/aug-cc-pVTZ
n	conf.	E_e	E₀	E_e,aq	E_0,aq	E_e	E₀	E_e,aq	E_0,aq
01	gGGg	-914.098881	-913.993055	-914.104554	-913.998930	-914.301922	-914.197316	-914.307369	-914.202942
02	gGGg'	-914.098846	-913.992977	-914.104315	-913.998620	-914.302273	-914.197512	-914.307529	-914.202880
03	aGGg'	-914.097895	-913.991984	-914.103150	-913.997439	-914.301554	-914.196662	-914.306582	-914.201881
04	g'GGg'	-914.097360	-913.991858	-914.103359	-913.997932	-914.301488	-914.196703	-914.307091	-914.202380
05	aGGg	-914.097216	-913.991677	-914.103149	-913.997521	-914.300498	-914.195983	-914.306114	-914.201636
06	aGGa	-914.095275	-913.990095	-914.101677	-913.996130	-914.299016	-914.194595	-914.304876	-914.200404
07	g'AGg	-914.098079	-913.992366	-914.104272	-913.998652	-914.300700	-914.196237	-914.306730	-914.202346
08	gAGg	-914.097711	-913.992066	-914.103976	-913.998428	-914.300415	-914.195997	-914.306471	-914.202154
09	gAGg'	-914.097181	-913.991653	-914.103544	-913.998110	-914.300205	-914.195684	-914.306400	-914.201953
10	g'AGg'	-914.097201	-913.991642	-914.103799	-913.998272	-914.300242	-914.195696	-914.306644	-914.202083
11	aAGg	-914.096514	-913.990971	-914.102504	-913.997144	-914.299653	-914.195212	-914.305492	-914.201165
12	gAGa	-914.096418	-913.990917	-914.102574	-913.997160	-914.299360	-914.194981	-914.305313	-914.200989
13	g'AGa	-914.096411	-913.990918	-914.102764	-913.997268	-914.299376	-914.194978	-914.305498	-914.201089
14	aAGg'	-914.095734	-913.990288	-914.102185	-913.996817	-914.299269	-914.194731	-914.305500	-914.200975
15	aAGa	-914.094997	-913.989559	-914.101089	-913.995757	-914.298464	-914.194033	-914.304312	-914.199984
16	gAAg	-914.097979	-913.992330	-914.104578	-913.999092	-914.300218	-914.195832	-914.306767	-914.202363
17	gAAg'	-914.097717	-913.992112	-914.104514	-913.999107	-914.300004	-914.195652	-914.306712	-914.202356
18	aAAg	-914.096326	-913.990951	-914.102932	-913.997693	-914.299202	-914.194821	-914.305640	-914.201320
19	aAAa	-914.094597	-913.989390	-914.101200	-913.996124	-914.298150	-914.193793	-914.304459	-914.200201
20	gGG'g	-914.094563	-913.988848	-914.100317	-913.994741	-914.298070	-914.193416	-914.303792	-914.199263
21	aGG'g	-914.093201	-913.987661	-914.099185	-913.993831	-914.296962	-914.192293	-914.302912	-914.198383
22	g'GG'g	-914.093413	-913.987588	-914.099435	-913.993722	-914.297183	-914.192402	-914.303005	-914.198355
23	gGG'g'	-914.092717	-913.987259	-914.099171	-913.993776	-914.296366	-914.191911	-914.302534	-914.198143
24	aGG'g'	-914.091951	-913.986344	-914.099133	-913.993569	-914.295517	-914.190946	-914.302445	-914.197907
25	aGG'a	-914.090315	-913.984852	-914.097731	-913.992391	-914.293982	-914.189529	minimum not reached

SH torsion energy pathways

The graphs represent the 1D-sections, at the level of the minima, of the 2D-PESs reported in the manuscript.

Calculations performed at the MP2/6-311++G(d,p) level.

GG conformers

AG conformers

AA conformers

Measured rotational transition lines of 1,3-propanedithiol

Rotational transition quantum numbers as J", K_a", K_c" ← J', K_a', K_c'.

Frequencies in MHz.

                                                                       
--------------------------------------------------------------------        
--------------------------------------------------------------------        
   gGGg                      obs         o-c     error     blends           
                                                         o-c      wt        
--------------------------------------------------------------------        
   1:  6  6  1    5  5  0   65312.6000   0.0363  0.050   0.0363 0.50        
   2:  6  6  0    5  5  1   65312.6000   0.0363  0.050   0.0363 0.50        
   3:  7  6  2    6  5  1   68079.2700  -0.0060  0.050  -0.0061 0.50        
   4:  7  6  1    6  5  2   68079.2700  -0.0060  0.050  -0.0061 0.50        
   5:  8  6  3    7  5  2   70845.9600  -0.0066  0.050  -0.0067 0.50        
   6:  8  6  2    7  5  3   70845.9600  -0.0067  0.050  -0.0067 0.50        
   7:  9  6  4    8  5  3   73612.5600   0.0969  0.050   0.0966 0.50        
   8:  9  6  3    8  5  4   73612.5600   0.0963  0.050   0.0966 0.50        
   9:  8  5  4    7  4  3   61994.5600  -0.0531  0.050  -0.0730 0.50        
  10:  8  5  3    7  4  4   61994.5600  -0.0928  0.050  -0.0730 0.50        
  11:  9  5  5    8  4  4   64758.9600   0.0597  0.050   0.0001 0.50        
  12:  9  5  4    8  4  5   64758.9600  -0.0595  0.050   0.0001 0.50        
  13: 10  5  6    9  4  5   67521.9300  -0.0764  0.050                      
  14: 10  5  5    9  4  6   67522.2400  -0.0768  0.050                      
  15: 11  5  7   10  4  6   70283.4000  -0.0500  0.050                      
  16: 11  5  6   10  4  7   70284.1200  -0.0546  0.050                      
  17: 11  4  7   10  3  8   61420.7800  -0.0006  0.050                      
  18: 11  4  8   10  3  7   61377.8600   0.0011  0.050                      
  19: 12  4  9   11  3  8   64107.9600   0.0873  0.050                      
  20: 12  4  8   11  3  9   64182.9300  -0.0457  0.050                      
  21: 13  4 10   12  3  9   66822.1700   0.0376  0.050                      
  22: 13  4  9   12  3 10   66947.1700   0.0117  0.050                      
  23: 14  4 11   13  3 10   69515.6900  -0.0253  0.050                      
  24: 14  4 10   13  3 11   69715.3500   0.0830  0.050                      
  25: 15  4 12   14  3 11   72182.8500   0.0824  0.050                      
  26: 15  4 11   14  3 12   72489.9700   0.0399  0.050                      
  27: 14  3 11   13  2 12   61939.1300   0.0649  0.050                      
  28: 15  3 13   14  2 12   61400.7000  -0.0791  0.050                      
  29: 15  3 12   14  2 13   65072.9700  -0.0023  0.050                      
  30: 16  3 14   15  2 13   63591.6000  -0.0609  0.050                      
  31: 16  3 13   15  2 14   68297.6700  -0.0056  0.050                      
  32: 17  3 15   16  2 14   65711.0900  -0.0956  0.050                      
  33: 17  3 14   16  2 15   71627.0400   0.0069  0.050                      
  34: 18  3 16   17  2 15   67763.3600   0.0620  0.050                      
  35: 19  3 17   18  2 16   69753.1600   0.1040  0.050                      
  36: 20  3 18   19  2 17   71686.3600  -0.0122  0.050                      
  37: 14  2 12   13  1 13   60278.2200   0.0236  0.050                      
  38: 15  2 13   14  1 14   64658.7900  -0.0378  0.050                      
  39: 17  2 15   16  1 16   73915.7600  -0.0067  0.050                      
  40: 21  2 20   20  1 19   61658.4900  -0.0130  0.050                      
  41: 23  1 22   22  2 21   60191.2700   0.0015  0.050                      
  42: 23  1 23   22  0 22   61826.2900  -0.0385  0.050                      
  43:  8  8  0    8  7  1   66396.0600  -0.0664  0.050  -0.0665 0.50        
  44:  8  8  1    8  7  2   66396.0600  -0.0664  0.050  -0.0665 0.50        
  45:  9  8  1    9  7  2   66400.0900   0.0368  0.050   0.0368 0.50        
  46:  9  8  2    9  7  3   66400.0900   0.0368  0.050   0.0368 0.50        
  47: 10  8  2   10  7  3   66404.1000   0.0090  0.050   0.0091 0.50        
  48: 10  8  3   10  7  4   66404.1000   0.0090  0.050   0.0091 0.50        
  49: 11  8  3   11  7  4   66408.1900   0.0524  0.050   0.0524 0.50        
  50: 11  8  4   11  7  5   66408.1900   0.0524  0.050   0.0524 0.50        
  51: 12  8  4   12  7  5   66412.0800  -0.0010  0.050  -0.0011 0.50        
  52: 12  8  5   12  7  6   66412.0800  -0.0010  0.050  -0.0011 0.50        
  53: 13  8  5   13  7  6   66415.8300   0.0304  0.050   0.0304 0.50        
  54: 13  8  6   13  7  7   66415.8300   0.0304  0.050   0.0304 0.50        
  55: 14  8  6   14  7  7   66419.1800   0.0186  0.050   0.0187 0.50        
  56: 14  8  7   14  7  8   66419.1800   0.0186  0.050   0.0187 0.50  
  57: 15  8  7   15  7  8   66422.0000  -0.0247  0.050  -0.0248 0.50  
  58: 15  8  8   15  7  9   66422.0000  -0.0247  0.050  -0.0248 0.50  
  59: 16  8  8   16  7  9   66424.2200  -0.0184  0.050  -0.0185 0.50  
  60: 16  8  9   16  7 10   66424.2200  -0.0185  0.050  -0.0185 0.50  
  61: 20  8 12   20  7 13   66423.1900  -0.0378  0.050  -0.0391 0.50  
  62: 20  8 13   20  7 14   66423.1900  -0.0404  0.050  -0.0391 0.50  
--------------------------------------------------------------------
--------------------------------------------------------------------
   gGGg-34S                  obs         o-c     error     blends   
                                                         o-c      wt
--------------------------------------------------------------------
   1:  6  6  1    5  5  0   64830.1500   0.0376  0.050   0.0377 0.50
   2:  6  6  0    5  5  1   64830.1500   0.0376  0.050   0.0377 0.50
   3:  7  6  2    6  5  1   67531.5100  -0.0099  0.050  -0.0100 0.50
   4:  7  6  1    6  5  2   67531.5100  -0.0099  0.050  -0.0100 0.50
   5:  8  6  3    7  5  2   70232.8800  -0.0355  0.050  -0.0356 0.50
   6:  8  6  2    7  5  3   70232.8800  -0.0356  0.050  -0.0356 0.50
   7:  9  6  4    8  5  3   72934.1500   0.0147  0.050   0.0145 0.50
   8:  9  6  3    8  5  4   72934.1500   0.0142  0.050   0.0145 0.50
   9:  8  5  4    7  4  3   61398.1200  -0.0420  0.050  -0.0598 0.50
  10:  8  5  3    7  4  4   61398.1200  -0.0775  0.050  -0.0598 0.50
  11:  9  5  5    8  4  4   64097.3800   0.1235  0.050   0.0704 0.50
  12:  9  5  4    8  4  5   64097.3800   0.0171  0.050   0.0704 0.50
  13: 10  5  6    9  4  5   66795.4000   0.1576  0.050   0.0192 0.50
  14: 10  5  5    9  4  6   66795.4000  -0.1192  0.050   0.0192 0.50
  15: 11  5  7   10  4  6   69491.6000  -0.0672  0.050              
  16: 11  5  6   10  4  7   69492.2100  -0.1034  0.050              
  17: 12  5  8   11  4  7   72186.0900   0.0988  0.050              
  18: 12  5  7   11  4  8   72187.4000   0.0239  0.050              
  19: 11  4  7   10  3  8   60645.1900   0.0501  0.050              
  20: 11  4  8   10  3  7   60605.8100   0.0368  0.050              
  21: 12  4  9   11  3  8   63272.8900  -0.0307  0.050              
  22: 12  4  8   11  3  9   63341.7300  -0.0778  0.050              
  23: 13  4 10   12  3  9   65925.5000   0.0620  0.050              
  24: 13  4  9   12  3 10   66040.1500   0.0197  0.050              
  25: 14  4 11   13  3 10   68558.7200  -0.0409  0.050              
  26: 14  4 10   13  3 11   68741.8500  -0.0064  0.050              
--------------------------------------------------------------------
--------------------------------------------------------------------
   gGGg'                     obs         o-c     error     blends   
                                                         o-c      wt
--------------------------------------------------------------------
   1:  7  7  1    6  6  0   71161.9100  -0.0795  0.050  -0.0796 0.50
   2:  7  7  0    6  6  1   71161.9100  -0.0795  0.050  -0.0796 0.50
   3:  8  7  2    7  6  1   74093.2200  -0.0722  0.050  -0.0723 0.50
   4:  8  7  1    7  6  2   74093.2200  -0.0722  0.050  -0.0723 0.50
   5:  6  6  1    5  5  0   60448.7500  -0.0551  0.050  -0.0551 0.50
   6:  6  6  0    5  5  1   60448.7500  -0.0551  0.050  -0.0551 0.50
   7:  7  6  2    6  5  1   63378.9900  -0.0019  0.050  -0.0021 0.50
   8:  7  6  1    6  5  2   63378.9900  -0.0021  0.050  -0.0021 0.50
   9:  8  6  3    7  5  2   66308.7600  -0.0879  0.050  -0.0887 0.50
  10:  8  6  2    7  5  3   66308.7600  -0.0894  0.050  -0.0887 0.50
  11:  9  6  4    8  5  3   69238.0300   0.0231  0.050   0.0200 0.50
  12:  9  6  3    8  5  4   69238.0300   0.0167  0.050   0.0200 0.50
  13: 10  6  5    9  5  4   72166.0500   0.0161  0.050   0.0050 0.50
  14: 10  6  4    9  5  5   72166.0500  -0.0061  0.050   0.0050 0.50
  15:  9  5  5    8  4  4   61441.0200   0.0402  0.050              
  16:  9  5  4    8  4  5   61441.7200  -0.0300  0.050              
  17: 10  5  6    9  4  5   64363.0000  -0.0445  0.050  -0.0771 0.50
  18: 10  5  5    9  4  5   64363.0000  -0.1097  0.050  -0.0771 0.50
  19: 10  5  5    9  4  6   64365.0000  -0.0493  0.050  -0.0167 0.50
  20: 10  5  6    9  4  6   64365.0000   0.0159  0.050  -0.0167 0.50
  21: 11  5  7   10  4  6   67280.6400   0.0121  0.050              
  22: 11  5  6   10  4  7   67285.3700   0.0619  0.050              
  23: 12  5  8   11  4  7   70192.0000   0.0227  0.050              
  24: 12  5  7   11  4  8   70202.0700   0.0667  0.050              
  25: 12  5  8   11  4  8   70201.5800  -0.0038  0.050              
  26: 12  5  7   11  4  7   70192.4000   0.0034  0.050              
  27: 13  5  9   12  4  8   73094.7900  -0.0101  0.050              
  28: 13  5  8   12  4  9   73114.8800   0.0533  0.050              
  29: 13  5  9   12  4  9   73113.9200   0.0321  0.050              
  30: 13  5  8   12  4  8   73095.7500   0.0110  0.050              
  31: 12  4  9   11  3  8   62162.4800   0.0288  0.050              
  32: 12  4  8   11  3  9   62455.7400   0.0045  0.050              
  33: 12  4  9   11  3  9   62436.6600   0.0122  0.050              
  34: 12  4  8   11  3  8   62181.5800   0.0411  0.050              
  35: 13  4 10   12  3  9   64932.8400  -0.0086  0.050              
  36: 13  4  9   12  3 10   65418.0200  -0.0327  0.050              
  37: 13  4 10   12  3 10   65382.2800  -0.0082  0.050              
  38: 13  4  9   12  3  9   64968.6500   0.0369  0.050              
  39: 14  4 11   13  3 10   67638.7000   0.0034  0.050              
  40: 14  4 10   13  3 11   68406.3100  -0.0379  0.050              
  41: 14  4 11   13  3 11   68342.6700   0.0662  0.050              
  42: 14  4 10   13  3 10   67702.4600   0.0192  0.050              
  43: 15  4 12   14  3 11   70264.1900  -0.0150  0.050              
  44: 15  4 11   14  3 12   71432.0500   0.0508  0.050              
  45: 15  4 12   14  3 12   71323.2200   0.0164  0.050              
  46: 15  4 11   14  3 11   70373.0200   0.0193  0.050              
  47: 16  4 13   15  3 12   72793.7700   0.0406  0.050              
  48: 16  4 13   15  3 13   74330.3800   0.0492  0.050              
  49: 14  3 11   13  2 12   63236.0800   0.0238  0.050              
  50: 14  3 12   13  2 12   62177.0700   0.0123  0.050              
  51: 15  3 12   14  2 13   67105.9900  -0.0056  0.050              
  52: 15  3 13   14  2 13   65569.3300  -0.0642  0.050              
  53: 15  3 12   14  2 12   60593.9200  -0.0374  0.050              
  54: 16  3 14   15  2 13   61032.9400  -0.0257  0.050              
  55: 16  3 13   15  2 14   71192.1100  -0.0328  0.050              
  56: 16  3 14   15  2 14   69034.8400  -0.0361  0.050              
  57: 16  3 13   15  2 13   63190.2000  -0.0323  0.050              
  58: 17  3 15   16  2 14   62938.2000   0.0338  0.050              
  59: 17  3 15   16  2 15   72575.4400   0.0208  0.050              
  60: 17  3 14   16  2 14   65876.4100  -0.0748  0.050              
  61: 18  3 16   17  2 15   64786.6600  -0.0061  0.050              
  62: 19  3 17   18  2 16   66593.6100  -0.0134  0.050              
  63: 19  3 16   18  2 16   71619.9500   0.0382  0.050              
  64: 14  2 12   13  1 13   66388.8100   0.0279  0.050              
  65: 15  2 13   14  1 14   71875.3200  -0.0169  0.050              
  66: 22  1 21   21  2 20   62232.6100  -0.0205  0.050              
  67: 22  2 21   21  1 20   64216.4300   0.0220  0.050              
  68: 23  0 23   22  1 22   64321.4800   0.0717  0.050              
  69: 23  1 22   22  2 21   65212.4700   0.0326  0.050              
  70: 20  3 17   19  3 16   59804.1400   0.0349  0.050              
  71: 21  1 20   20  1 19   60623.6300  -0.0470  0.050              
  72: 21  2 20   20  2 19   60313.6400  -0.1185  0.050              
  73: 21  2 19   20  2 18   62432.1000  -0.0424  0.050              
  74: 21  3 18   20  3 17   62852.2200  -0.0305  0.050              
  75: 21  4 18   20  4 17   61728.5900  -0.0035  0.050              
  76: 21  4 17   20  4 16   62129.8900   0.0290  0.050              
  77: 22  0 22   21  0 21   61599.6500  -0.0479  0.050              
  78: 22  1 22   21  1 21   61586.3400  -0.0306  0.050              
  79: 22  1 21   21  1 20   63350.1700   0.0306  0.050              
  80: 22  2 21   21  2 20   63098.9400   0.0409  0.050              
  81: 22  2 20   21  2 19   65249.9800   0.0081  0.050              
  82:  9  9  1    9  8  2   66204.1600  -0.0369  0.050  -0.0369 0.50
  83:  9  9  0    9  8  1   66204.1600  -0.0369  0.050  -0.0369 0.50
  84: 10  9  2   10  8  3   66207.7400  -0.0274  0.050  -0.0275 0.50
  85: 10  9  1   10  8  2   66207.7400  -0.0274  0.050  -0.0275 0.50
  86: 11  9  3   11  8  4   66211.0400  -0.0182  0.050  -0.0182 0.50
  87: 11  9  2   11  8  3   66211.0400  -0.0182  0.050  -0.0182 0.50
  88: 12  9  4   12  8  5   66213.8500  -0.0383  0.050  -0.0384 0.50
  89: 12  9  3   12  8  4   66213.8500  -0.0383  0.050  -0.0384 0.50
  90: 13  9  5   13  8  6   66216.0400  -0.0211  0.050  -0.0211 0.50
  91: 13  9  4   13  8  5   66216.0400  -0.0211  0.050  -0.0211 0.50
  92: 14  9  6   14  8  7   66217.4400   0.0763  0.050  -0.0253 0.25
  93: 14  9  5   14  8  6   66217.4400   0.0763  0.050  -0.0253 0.25
  94: 15  9  7   15  8  8   66217.4400  -0.1270  0.050  -0.0253 0.25
  95: 15  9  6   15  8  7   66217.4400  -0.1270  0.050  -0.0253 0.25
  96: 16  9  8   16  8  9   66216.3800  -0.0464  0.050  -0.0465 0.50
  97: 16  9  7   16  8  8   66216.3800  -0.0464  0.050  -0.0465 0.50
  98: 18  9 10   18  8 11   66209.0400  -0.0128  0.050  -0.0127 0.50
  99: 18  9  9   18  8 10   66209.0400  -0.0125  0.050  -0.0127 0.50
 100: 19  9 11   19  8 12   66202.2700   0.0213  0.050   0.0216 0.50
 101: 19  9 10   19  8 11   66202.2700   0.0219  0.050   0.0216 0.50
 102: 20  9 12   20  8 13   66193.0500   0.0922  0.050   0.0929 0.50
 103: 20  9 11   20  8 12   66193.0500   0.0935  0.050   0.0929 0.50
 104: 21  9 13   21  8 14   66180.9300   0.0773  0.050   0.0788 0.50
 105: 21  9 12   21  8 13   66180.9300   0.0803  0.050   0.0788 0.50
 106: 10 10  0   10  9  1   73963.5700   0.0963  0.050   0.0963 0.50
 107: 10 10  1   10  9  2   73963.5700   0.0963  0.050   0.0963 0.50
 108: 11 10  1   11  9  2   73968.7300   0.0806  0.050   0.0806 0.50
 109: 11 10  2   11  9  3   73968.7300   0.0806  0.050   0.0806 0.50
 110: 12 10  2   12  9  3   73973.8000   0.0444  0.050   0.0444 0.50
 111: 12 10  3   12  9  4   73973.8000   0.0444  0.050   0.0444 0.50
 112: 13 10  3   13  9  4   73978.6800   0.0273  0.050   0.0274 0.50
 113: 13 10  4   13  9  5   73978.6800   0.0273  0.050   0.0274 0.50
 114: 14 10  4   14  9  5   73983.2100   0.0204  0.050   0.0204 0.50
 115: 14 10  5   14  9  6   73983.2100   0.0204  0.050   0.0204 0.50
 116: 15 10  5   15  9  6   73987.2100   0.0057  0.050   0.0057 0.50
 117: 15 10  6   15  9  7   73987.2100   0.0057  0.050   0.0057 0.50
 118: 16 10  6   16  9  7   73990.5000  -0.0235  0.050  -0.0236 0.50
 119: 16 10  7   16  9  8   73990.5000  -0.0235  0.050  -0.0236 0.50
 120: 17 10  7   17  9  8   73992.9600  -0.0030  0.050  -0.0030 0.50
 121: 17 10  8   17  9  9   73992.9600  -0.0030  0.050  -0.0030 0.50
 122: 18 10  8   18  9  9   73994.3000  -0.0271  0.050  -0.0683 0.25
 123: 18 10  9   18  9 10   73994.3000  -0.0271  0.050  -0.0683 0.25
 124: 19 10  9   19  9 10   73994.3000  -0.1094  0.050  -0.0683 0.25
 125: 19 10 10   19  9 11   73994.3000  -0.1094  0.050  -0.0683 0.25
 126: 20 10 10   20  9 11   73992.9600  -0.0321  0.050  -0.0322 0.50
 127: 20 10 11   20  9 12   73992.9600  -0.0321  0.050  -0.0322 0.50
 128: 21 10 11   21  9 12   73989.8500   0.0037  0.050   0.0037 0.50
 129: 21 10 12   21  9 13   73989.8500   0.0036  0.050   0.0037 0.50
 130: 22 10 12   22  9 13   73984.7300  -0.0015  0.050  -0.0016 0.50
 131: 22 10 13   22  9 14   73984.7300  -0.0016  0.050  -0.0016 0.50
 132: 23 10 13   23  9 14   73977.3300  -0.0659  0.050  -0.0661 0.50
 133: 23 10 14   23  9 15   73977.3300  -0.0662  0.050  -0.0661 0.50
 134: 24 10 14   24  9 15   73967.5600  -0.0161  0.050  -0.0164 0.50
 135: 24 10 15   24  9 16   73967.5600  -0.0166  0.050  -0.0164 0.50
--------------------------------------------------------------------
--------------------------------------------------------------------
   gGGg'-34S1                obs         o-c     error     blends   
                                                         o-c      wt
--------------------------------------------------------------------
   1:  7  7  1    6  6  0   70599.4400  -0.0193  0.050  -0.0193 0.50
   2:  7  7  0    6  6  1   70599.4400  -0.0193  0.050  -0.0193 0.50
   3:  8  7  2    7  6  1   73463.4000   0.0500  0.050   0.0500 0.50
   4:  8  7  1    7  6  2   73463.4000   0.0500  0.050   0.0500 0.50
   5:  6  6  1    5  5  0   59967.6900   0.0414  0.050   0.0415 0.50
   6:  6  6  0    5  5  1   59967.6900   0.0414  0.050   0.0415 0.50
   7:  7  6  2    6  5  1   62830.4000  -0.0437  0.050  -0.0439 0.50
   8:  7  6  1    6  5  2   62830.4000  -0.0440  0.050  -0.0439 0.50
   9:  8  6  3    7  5  2   65692.8700  -0.0599  0.050  -0.0605 0.50
  10:  8  6  2    7  5  3   65692.8700  -0.0611  0.050  -0.0605 0.50
  11:  9  6  4    8  5  3   68554.7400  -0.0203  0.050  -0.0231 0.50
  12:  9  6  3    8  5  4   68554.7400  -0.0258  0.050  -0.0231 0.50
  13: 10  6  5    9  5  4   71415.5700   0.0453  0.050   0.0357 0.50
  14: 10  6  4    9  5  5   71415.5700   0.0259  0.050   0.0357 0.50
  15: 11  6  6   10  5  5   74274.7200  -0.0255  0.050  -0.0547 0.50
  16: 11  6  5   10  5  6   74274.7200  -0.0838  0.050  -0.0547 0.50
  17:  9  5  5    8  4  4   60772.1800   0.0706  0.050              
  18:  9  5  4    8  4  5   60772.8300   0.0341  0.050              
  19: 10  5  6    9  4  5   63627.3000   0.0563  0.050              
  20: 10  5  5    9  4  6   63628.9300  -0.1005  0.050              
  21: 11  5  7   10  4  6   66478.1900  -0.0010  0.050              
  22: 11  5  6   10  4  7   66482.3600  -0.0024  0.050              
  23: 12  5  8   11  4  7   69323.2600  -0.0740  0.050              
  24: 12  5  7   11  4  8   69332.3000   0.0295  0.050              
  25: 13  5  9   12  4  8   72160.6200   0.0520  0.050              
  26: 13  5  8   12  4  9   72178.4900   0.0702  0.050              
  27: 12  4  9   11  3  8   61324.8200   0.0626  0.050              
  28: 12  4  8   11  3  9   61593.6200  -0.0136  0.050              
  29: 13  4 10   12  3  9   64039.1400  -0.0765  0.050              
  30: 13  4  9   12  3 10   64484.2200  -0.0862  0.050              
  31: 14  4 11   13  3 10   66693.7100   0.0688  0.050              
  32: 14  4 10   13  3 11   67398.4100   0.0019  0.050              
  33: 15  4 12   14  3 11   69273.0700   0.0072  0.050              
  34: 15  4 11   14  3 12   70346.3000  -0.0517  0.050              
  35: 14  3 11   13  2 12   62090.0000   0.0298  0.050              
--------------------------------------------------------------------
--------------------------------------------------------------------
   gGGg'-34S5                obs         o-c     error     blends   
                                                         o-c      wt
--------------------------------------------------------------------
   1:  7  7  1    6  6  0   70678.6700   0.0603  0.050   0.0603 0.50
   2:  7  7  0    6  6  1   70678.6700   0.0603  0.050   0.0603 0.50
   3:  8  7  2    7  6  1   73539.8400  -0.0008  0.050  -0.0008 0.50
   4:  8  7  1    7  6  2   73539.8400  -0.0008  0.050  -0.0008 0.50
   5:  6  6  1    5  5  0   60034.4400  -0.0091  0.050  -0.0092 0.50
   6:  6  6  0    5  5  1   60034.4400  -0.0091  0.050  -0.0092 0.50
   7:  7  6  2    6  5  1   62894.5500  -0.0242  0.050  -0.0243 0.50
   8:  7  6  1    6  5  2   62894.5500  -0.0244  0.050  -0.0243 0.50
   9:  8  6  3    7  5  2   65754.4000   0.0017  0.050   0.0011 0.50
  10:  8  6  2    7  5  3   65754.4000   0.0005  0.050   0.0011 0.50
  11:  9  6  4    8  5  3   68613.5300  -0.0480  0.050  -0.0507 0.50
  12:  9  6  3    8  5  4   68613.5300  -0.0534  0.050  -0.0507 0.50
  13: 10  6  5    9  5  4   71471.6800  -0.0275  0.050  -0.0369 0.50
  14: 10  6  4    9  5  5   71471.6800  -0.0462  0.050  -0.0369 0.50
  15: 11  6  6   10  5  5   74328.2700  -0.0445  0.050  -0.0726 0.50
  16: 11  6  5   10  5  6   74328.2700  -0.1006  0.050  -0.0726 0.50
  17:  9  5  5    8  4  4   60815.9300   0.0075  0.050              
  18:  9  5  4    8  4  5   60816.5600  -0.0308  0.050              
  19: 10  5  6    9  4  5   63668.4600  -0.0134  0.050              
  20: 10  5  5    9  4  6   63670.2300   0.0168  0.050              
  21: 11  5  7   10  4  6   66516.9800   0.0839  0.050              
  22: 11  5  6   10  4  7   66521.0800   0.1223  0.050              
  23: 12  5  8   11  4  7   69359.6300   0.0310  0.050              
  24: 12  5  7   11  4  8   69368.2500  -0.0508  0.050              
  25: 13  5  9   12  4  8   72194.5600   0.0460  0.050              
  26: 13  5  8   12  4  9   72211.8900  -0.0091  0.050              
  27: 12  4  9   11  3  8   61349.1900   0.0024  0.050              
  28: 12  4  8   11  3  9   61613.1400  -0.0034  0.050              
  29: 13  4 10   12  3  9   64063.1200  -0.0697  0.050              
  30: 13  4  9   12  3 10   64500.1600  -0.0567  0.050              
  31: 14  4 11   13  3 10   66718.0600   0.0351  0.050              
  32: 14  4 10   13  3 11   67410.2400   0.0473  0.050              
  33: 15  4 11   14  3 12   70353.3100   0.0171  0.050              
  34: 16  4 13   15  3 12   71790.7100  -0.0271  0.050              
  35: 16  4 12   15  3 13   73342.1700  -0.0196  0.050              
  36: 17  4 14   16  3 13   74179.8800   0.0119  0.050              
  37: 14  3 11   13  2 12   62058.5800  -0.0192  0.050              
  38: 15  3 12   14  2 13   65791.5600   0.0100  0.050              
--------------------------------------------------------------------
--------------------------------------------------------------------
   g'AGg                     obs         o-c     error     blends   
                                                         o-c      wt
--------------------------------------------------------------------
   1:  4  4  1    3  3  0   62425.5000  -0.0406  0.050  -0.0417 0.50
   2:  4  4  0    3  3  1   62425.5000  -0.0427  0.050  -0.0417 0.50
   3:  5  4  2    4  3  1   64556.1700   0.0367  0.050   0.0290 0.50
   4:  5  4  1    4  3  2   64556.1700   0.0213  0.050   0.0290 0.50
   5:  6  4  3    5  3  2   66686.7000   0.0758  0.050   0.0452 0.50
   6:  6  4  2    5  3  3   66686.7000   0.0144  0.050   0.0452 0.50
   7:  7  4  4    6  3  3   68817.0100   0.1365  0.050   0.0443 0.50
   8:  7  4  3    6  3  4   68817.0100  -0.0480  0.050   0.0443 0.50
   9:  8  4  5    7  3  4   70946.7600   0.0642  0.050              
  10:  8  4  4    7  3  5   70947.2100   0.0522  0.050              
  11:  9  4  6    8  3  5   73075.8400  -0.0126  0.050              
  12:  9  4  5    8  3  6   73076.8500  -0.0202  0.050              
  13: 10  3  8    9  2  7   59702.7100  -0.0065  0.050              
  14: 10  3  7    9  2  8   59870.6800  -0.0262  0.050              
  15: 11  3  9   10  2  8   61777.6800   0.0393  0.050              
  16: 11  3  8   10  2  9   62029.9500  -0.0049  0.050              
  17: 12  3 10   11  2  9   63833.9500   0.0408  0.050              
  18: 12  3  9   11  2 10   64198.6100  -0.0614  0.050              
  19: 13  3 11   12  2 10   65867.9900  -0.0371  0.050              
  20: 13  3 10   12  2 11   66378.8500   0.0218  0.050              
  21: 14  3 12   13  2 11   67876.4100   0.0228  0.050              
  22: 14  3 11   13  2 12   68572.5400  -0.0864  0.050              
  23: 15  3 13   14  2 12   69855.3500  -0.0077  0.050              
  24: 15  3 12   14  2 13   70782.5300   0.0204  0.050              
  25: 16  3 14   15  2 13   71801.3500  -0.0333  0.050              
  26: 16  3 13   15  2 14   73011.1100  -0.0646  0.050              
  27: 17  3 15   16  2 14   73711.0800  -0.0075  0.050              
  28: 15  2 13   14  1 14   59994.3700  -0.0005  0.050              
  29: 16  2 14   15  1 15   62985.1600  -0.0015  0.050              
  30: 17  2 15   16  1 16   66069.2500   0.0066  0.050              
  31: 18  2 16   17  1 17   69250.8700   0.0279  0.050              
  32: 19  2 17   18  1 18   72533.6600   0.0030  0.050              
  33: 21  2 20   20  1 19   60620.5100   0.0545  0.050              
  34: 22  2 21   21  1 20   62083.0700  -0.0016  0.050              
  35: 23  2 22   22  1 21   63527.8400   0.0393  0.050              
  36: 24  2 23   23  1 22   64957.3300  -0.0441  0.050              
  37:  5  5  1    5  4  2   69295.1800  -0.0082  0.050  -0.0338 0.17
  38:  5  5  0    5  4  1   69295.1800  -0.0081  0.050  -0.0338 0.17
  39:  6  5  2    6  4  3   69295.1800  -0.0925  0.050  -0.0338 0.17
  40:  6  5  1    6  4  2   69295.1800  -0.0922  0.050  -0.0338 0.17
  41:  7  5  3    7  4  4   69295.1800  -0.0015  0.050  -0.0338 0.17
  42:  7  5  2    7  4  3   69295.1800  -0.0002  0.050  -0.0338 0.17
  43:  8  5  4    8  4  5   69294.8000  -0.0283  0.050  -0.0264 0.50
  44:  8  5  3    8  4  4   69294.8000  -0.0244  0.050  -0.0264 0.50
  45:  9  5  5    9  4  6   69294.0800  -0.0336  0.050  -0.0286 0.50
  46:  9  5  4    9  4  5   69294.0800  -0.0235  0.050  -0.0286 0.50
  47: 10  5  6   10  4  7   69292.8900  -0.0368  0.050  -0.0250 0.50
  48: 10  5  5   10  4  6   69292.8900  -0.0132  0.050  -0.0250 0.50
  49: 11  5  7   11  4  8   69291.0900  -0.0557  0.050  -0.0305 0.50
  50: 11  5  6   11  4  7   69291.0900  -0.0052  0.050  -0.0305 0.50
  51: 12  5  8   12  4  9   69288.5900  -0.0475  0.050   0.0029 0.50
  52: 12  5  7   12  4  8   69288.5900   0.0534  0.050   0.0029 0.50
  53: 13  5  9   13  4 10   69285.1800  -0.0793  0.050   0.0159 0.50
  54: 13  5  8   13  4  9   69285.1800   0.1110  0.050   0.0159 0.50
  55: 14  5 10   14  4 11   69280.7600  -0.0993  0.050   0.0717 0.50
  56: 14  5  9   14  4 10   69280.7600   0.2428  0.050   0.0717 0.50
  57: 15  5 11   15  4 12   69275.2600  -0.0178  0.050              
  58: 15  5 10   15  4 11   69274.7100   0.0221  0.050              
  59: 16  5 12   16  4 13   69268.3600   0.0111  0.050              
  60: 16  5 11   16  4 12   69267.3800   0.0125  0.050              
  61: 17  5 13   17  4 14   69259.9000  -0.0018  0.050              
  62: 17  5 12   17  4 13   69258.3300   0.0099  0.050              
  63: 18  5 13   18  4 15   69249.7400  -0.0533  0.050              
  64: 18  5 14   18  4 14   69247.2700   0.0151  0.050              
  65: 19  5 15   19  4 15   69233.9300   0.0099  0.050              
--------------------------------------------------------------------
--------------------------------------------------------------------
   g'AGg-34S1                obs         o-c     error     blends   
                                                         o-c      wt
--------------------------------------------------------------------
   1:  5  5  1    5  4  2   69321.3100   0.0537  0.050   0.0324 0.12
   2:  5  5  0    5  4  1   69321.3100   0.0537  0.050   0.0324 0.12
   3:  6  5  2    6  4  3   69321.3100  -0.0739  0.050   0.0324 0.12
   4:  6  5  1    6  4  2   69321.3100  -0.0736  0.050   0.0324 0.12
   5:  7  5  3    7  4  4   69321.3100  -0.0516  0.050   0.0324 0.12
   6:  7  5  2    7  4  3   69321.3100  -0.0505  0.050   0.0324 0.12
   7:  8  5  4    8  4  5   69321.3100   0.1991  0.050   0.0324 0.12
   8:  8  5  3    8  4  4   69321.3100   0.2023  0.050   0.0324 0.12
   9:  9  5  5    9  4  6   69320.5400  -0.0018  0.050   0.0023 0.50
  10:  9  5  4    9  4  5   69320.5400   0.0064  0.050   0.0023 0.50
  11: 10  5  6   10  4  7   69319.5600   0.0055  0.050   0.0152 0.50
  12: 10  5  5   10  4  6   69319.5600   0.0247  0.050   0.0152 0.50
  13: 11  5  7   11  4  8   69318.1000   0.0618  0.050   0.0825 0.50
  14: 11  5  6   11  4  7   69318.1000   0.1031  0.050   0.0825 0.50
  15: 12  5  8   12  4  9   69315.8300  -0.0423  0.050  -0.0011 0.50
  16: 12  5  7   12  4  8   69315.8300   0.0401  0.050  -0.0011 0.50
  17: 13  5  9   13  4 10   69312.7600  -0.1673  0.050  -0.0896 0.50
  18: 13  5  8   13  4  9   69312.7600  -0.0118  0.050  -0.0896 0.50
  19: 14  5 10   14  4 11   69308.8900  -0.1752  0.050  -0.0355 0.50
  20: 14  5  9   14  4 10   69308.8900   0.1043  0.050  -0.0355 0.50
  21:  4  4  1    3  3  0   62216.8600   0.0076  0.050   0.0067 0.50
  22:  4  4  0    3  3  1   62216.8600   0.0057  0.050   0.0067 0.50
  23:  5  4  2    4  3  1   64290.0800  -0.0013  0.050  -0.0079 0.50
  24:  5  4  1    4  3  2   64290.0800  -0.0144  0.050  -0.0079 0.50
  25:  6  4  3    5  3  2   66363.3000   0.0767  0.050   0.0504 0.50
  26:  6  4  2    5  3  3   66363.3000   0.0239  0.050   0.0504 0.50
  27:  7  4  4    6  3  3   68436.1300  -0.0224  0.050  -0.1017 0.50
  28:  7  4  3    6  3  4   68436.1300  -0.1809  0.050  -0.1017 0.50
  29:  8  4  5    7  3  4   70508.9700   0.2673  0.050   0.0690 0.50
  30:  8  4  4    7  3  5   70508.9700  -0.1293  0.050   0.0690 0.50
  31:  9  4  6    8  3  5   72580.6700   0.0093  0.050              
  32:  9  4  5    8  3  6   72581.4900  -0.0444  0.050              
  33: 11  3  9   10  2  8   61177.5800   0.0264  0.050              
  34: 11  3  8   10  2  9   61405.4100  -0.0335  0.050              
  35: 12  3 10   11  2  9   63183.5300  -0.0082  0.050              
  36: 12  3  9   11  2 10   63513.0500   0.0303  0.050              
--------------------------------------------------------------------
--------------------------------------------------------------------
   g'AGg-34S5                obs         o-c     error     blends   
                                                         o-c      wt
--------------------------------------------------------------------
   1:  5  5  1    5  4  2   68757.5200  -0.0077  0.050   0.0155 0.12
   2:  5  5  0    5  4  1   68757.5200  -0.0077  0.050   0.0155 0.12
   3:  6  5  2    6  4  3   68757.5200  -0.1145  0.050   0.0155 0.12
   4:  6  5  1    6  4  2   68757.5200  -0.1142  0.050   0.0155 0.12
   5:  7  5  3    7  4  4   68757.5200  -0.0592  0.050   0.0155 0.12
   6:  7  5  2    7  4  3   68757.5200  -0.0580  0.050   0.0155 0.12
   7:  8  5  4    8  4  5   68757.5200   0.2408  0.050   0.0155 0.12
   8:  8  5  3    8  4  4   68757.5200   0.2444  0.050   0.0155 0.12
   9:  9  5  5    9  4  6   68756.6100  -0.0300  0.050  -0.0254 0.50
  10:  9  5  4    9  4  5   68756.6100  -0.0208  0.050  -0.0254 0.50
  11: 10  5  6   10  4  7   68755.5900   0.0332  0.050   0.0440 0.50
  12: 10  5  5   10  4  6   68755.5900   0.0547  0.050   0.0440 0.50
  13: 11  5  7   11  4  8   68753.8800  -0.0330  0.050  -0.0100 0.50
  14: 11  5  6   11  4  7   68753.8800   0.0129  0.050  -0.0100 0.50
  15: 12  5  8   12  4  9   68751.5700  -0.0125  0.050   0.0334 0.50
  16: 12  5  7   12  4  8   68751.5700   0.0793  0.050   0.0334 0.50
  17: 13  5  9   13  4 10   68748.3000  -0.1293  0.050  -0.0427 0.50
  18: 13  5  8   13  4  9   68748.3000   0.0439  0.050  -0.0427 0.50
  19:  4  4  1    3  3  0   61809.6600   0.0178  0.050   0.0169 0.50
  20:  4  4  0    3  3  1   61809.6600   0.0158  0.050   0.0169 0.50
  21:  5  4  2    4  3  1   63890.7600  -0.0610  0.050  -0.0682 0.50
  22:  5  4  1    4  3  2   63890.7600  -0.0753  0.050  -0.0682 0.50
  23:  6  4  3    5  3  2   65971.9600   0.0542  0.050   0.0257 0.50
  24:  6  4  2    5  3  3   65971.9600  -0.0028  0.050   0.0257 0.50
  25:  7  4  4    6  3  3   68052.9300   0.1662  0.050   0.0804 0.50
  26:  7  4  3    6  3  4   68052.9300  -0.0053  0.050   0.0804 0.50
  27:  8  4  5    7  3  4   70133.1800  -0.0394  0.050              
  28:  8  4  4    7  3  5   70133.6300  -0.0189  0.050              
  29:  9  4  6    8  3  5   72213.0600   0.0126  0.050              
  30:  9  4  5    8  3  6   72213.9400  -0.0532  0.050              
  31: 11  3  9   10  2  8   60943.5300   0.0136  0.050              
  32: 11  3  8   10  2  9   61183.1900   0.0216  0.050              
--------------------------------------------------------------------
--------------------------------------------------------------------
   gAGg                      obs         o-c     error     blends     
                                                          o-c      wt
--------------------------------------------------------------------
   1:  5  5  1    5  4  2   70432.2000   0.2285  0.050   0.0263 0.06  
   2:  5  5  0    5  4  2   70432.2000   0.2285  0.050   0.0263 0.06  
   3:  5  5  1    5  4  1   70432.2000   0.2285  0.050   0.0263 0.06  
   4:  5  5  0    5  4  1   70432.2000   0.2285  0.050   0.0263 0.06  
   5:  6  5  2    6  4  3   70432.2000   0.0095  0.050   0.0263 0.06  
   6:  6  5  1    6  4  3   70432.2000   0.0095  0.050   0.0263 0.06  
   7:  6  5  2    6  4  2   70432.2000   0.0097  0.050   0.0263 0.06  
   8:  6  5  1    6  4  2   70432.2000   0.0097  0.050   0.0263 0.06  
   9:  7  5  3    7  4  4   70432.2000  -0.1003  0.050   0.0263 0.06  
  10:  7  5  2    7  4  4   70432.2000  -0.1003  0.050   0.0263 0.06  
  11:  7  5  3    7  4  3   70432.2000  -0.0995  0.050   0.0263 0.06  
  12:  7  5  2    7  4  3   70432.2000  -0.0995  0.050   0.0263 0.06  
  13:  8  5  4    8  4  5   70432.2000  -0.0342  0.050   0.0263 0.06  
  14:  8  5  3    8  4  5   70432.2000  -0.0342  0.050   0.0263 0.06  
  15:  8  5  4    8  4  4   70432.2000  -0.0319  0.050   0.0263 0.06  
  16:  8  5  3    8  4  4   70432.2000  -0.0319  0.050   0.0263 0.06  
  17:  9  5  5    9  4  6   70431.9200   0.0042  0.050   0.0072 0.25  
  18:  9  5  4    9  4  6   70431.9200   0.0042  0.050   0.0072 0.25  
  19:  9  5  5    9  4  5   70431.9200   0.0101  0.050   0.0072 0.25  
  20:  9  5  4    9  4  5   70431.9200   0.0101  0.050   0.0072 0.25  
  21: 10  5  6   10  4  7   70431.2300  -0.0295  0.050  -0.0227 0.25  
  22: 10  5  5   10  4  7   70431.2300  -0.0295  0.050  -0.0227 0.25  
  23: 10  5  6   10  4  6   70431.2300  -0.0157  0.050  -0.0227 0.25  
  24: 10  5  5   10  4  6   70431.2300  -0.0158  0.050  -0.0227 0.25  
  25: 11  5  7   11  4  8   70430.1300  -0.0412  0.050  -0.0266 0.25  
  26: 11  5  6   11  4  8   70430.1300  -0.0413  0.050  -0.0266 0.25  
  27: 11  5  7   11  4  7   70430.1300  -0.0117  0.050  -0.0266 0.25  
  28: 11  5  6   11  4  7   70430.1300  -0.0118  0.050  -0.0266 0.25  
  29: 12  5  8   12  4  9   70428.4800  -0.0679  0.050  -0.0386 0.25  
  30: 12  5  7   12  4  9   70428.4800  -0.0681  0.050  -0.0386 0.25  
  31: 12  5  8   12  4  8   70428.4800  -0.0089  0.050  -0.0386 0.25  
  32: 12  5  7   12  4  8   70428.4800  -0.0092  0.050  -0.0386 0.25  
  33: 13  5  9   13  4 10   70426.1600  -0.1185  0.050  -0.0632 0.25  
  34: 13  5  8   13  4 10   70426.1600  -0.1191  0.050  -0.0632 0.25  
  35: 13  5  9   13  4  9   70426.1600  -0.0072  0.050  -0.0632 0.25  
  36: 13  5  8   13  4  9   70426.1600  -0.0078  0.050  -0.0632 0.25  
  37: 14  5 10   14  4 11   70423.1500  -0.0946  0.050   0.0050 0.25  
  38: 14  5  9   14  4 11   70423.1500  -0.0958  0.050   0.0050 0.25  
  39: 14  5 10   14  4 10   70423.1500   0.1057  0.050   0.0050 0.25  
  40: 14  5  9   14  4 10   70423.1500   0.1045  0.050   0.0050 0.25  
  41: 15  5 11   15  4 12   70419.3900   0.0694  0.050   0.0682 0.50  
  42: 15  5 10   15  4 12   70419.3900   0.0670  0.050   0.0682 0.50  
  43: 15  5 11   15  4 11   70419.0600   0.0852  0.050   0.0840 0.50  
  44: 15  5 10   15  4 11   70419.0600   0.0828  0.050   0.0840 0.50  
  45: 16  5 12   16  4 13   70414.2900  -0.0850  0.050  -0.0874 0.50  
  46: 16  5 11   16  4 13   70414.2900  -0.0896  0.050  -0.0874 0.50  
  47: 16  5 12   16  4 12   70413.8300   0.0308  0.050   0.0286 0.50  
  48: 16  5 11   16  4 12   70413.8300   0.0262  0.050   0.0286 0.50  
  49: 17  5 13   17  4 14   70408.2800   0.0081  0.050   0.0040 0.50  
  50: 17  5 12   17  4 14   70408.2800  -0.0002  0.050   0.0040 0.50  
  51: 17  5 13   17  4 13   70407.3400  -0.0022  0.050  -0.0065 0.50  
  52: 17  5 12   17  4 13   70407.3400  -0.0106  0.050  -0.0065 0.50  
  53:  4  4  1    3  3  0   63247.3700   0.0215  0.050   0.0208 0.25  
  54:  4  4  0    3  3  0   63247.3700   0.0215  0.050   0.0208 0.25  
  55:  4  4  1    3  3  1   63247.3700   0.0200  0.050   0.0208 0.25  
  56:  4  4  0    3  3  1   63247.3700   0.0200  0.050   0.0208 0.25  
  57:  5  4  2    4  3  1   65362.1700   0.0043  0.050  -0.0008 0.25  
  58:  5  4  1    4  3  1   65362.1700   0.0043  0.050  -0.0008 0.25  
  59:  5  4  2    4  3  2   65362.1700  -0.0058  0.050  -0.0008 0.25  
  60:  5  4  1    4  3  2   65362.1700  -0.0058  0.050  -0.0008 0.25  
  61:  6  4  3    5  3  2   67476.9100  -0.0111  0.050  -0.0316 0.25  
  62:  6  4  2    5  3  2   67476.9100  -0.0113  0.050  -0.0316 0.25  
  63:  6  4  3    5  3  3   67476.9100  -0.0519  0.050  -0.0316 0.25  
  64:  6  4  2    5  3  3   67476.9100  -0.0521  0.050  -0.0316 0.25  
  65:  7  4  4    6  3  3   69591.6300   0.1210  0.050   0.0595 0.25  
  66:  7  4  3    6  3  3   69591.6300   0.1203  0.050   0.0595 0.25  
  67:  7  4  4    6  3  4   69591.6300  -0.0014  0.050   0.0595 0.25  
  68:  7  4  3    6  3  4   69591.6300  -0.0021  0.050   0.0595 0.25  
  69:  8  4  5    7  3  4   71706.0100   0.2206  0.050   0.0665 0.25  
  70:  8  4  4    7  3  4   71706.0100   0.2183  0.050   0.0665 0.25  
  71:  8  4  5    7  3  5   71706.0100  -0.0854  0.050   0.0665 0.25  
  72:  8  4  4    7  3  5   71706.0100  -0.0877  0.050   0.0665 0.25  
  73:  9  4  6    8  3  5   73819.5800  -0.0046  0.050  -0.0076 0.50  
  74:  9  4  5    8  3  5   73819.5800  -0.0105  0.050  -0.0076 0.50  
  75:  9  4  6    8  3  6   73820.2200  -0.0379  0.050  -0.0409 0.50  
  76:  9  4  5    8  3  6   73820.2200  -0.0438  0.050  -0.0409 0.50  
  77: 10  3  8    9  2  7   60202.6700  -0.0266  0.050                
  78: 10  3  7    9  2  7   60205.1800  -0.0155  0.050                
  79: 10  3  8    9  2  8   60329.0400  -0.0324  0.050                
  80: 10  3  7    9  2  8   60331.5400  -0.0313  0.050                
  81: 11  3  9   10  2  8   62274.6800  -0.0056  0.050                
  82: 11  3  8   10  2  8   62279.0500  -0.0063  0.050                
  83: 11  3  9   10  2  9   62463.8800  -0.0144  0.050                
  84: 11  3  8   10  2  9   62468.2800   0.0148  0.050                
  85: 12  3 10   11  2  9   64332.2200  -0.0293  0.050                
  86: 12  3  9   11  2  9   64339.5300   0.0013  0.050                
  87: 12  3 10   11  2 10   64604.9000   0.0203  0.050                
  88: 12  3  9   11  2 10   64612.1900   0.0310  0.050                
  89: 13  3 11   12  2 10   66372.6900   0.0729  0.050                
  90: 13  3 10   12  2 10   66384.2900   0.0361  0.050                
  91: 13  3 11   12  2 11   66753.1000   0.0005  0.050                
  92: 13  3 10   12  2 11   66764.7000  -0.0362  0.050                
  93: 14  3 12   13  2 11   68392.8700  -0.0159  0.050                
  94: 14  3 11   13  2 12   68927.6400  -0.0083  0.050                
  95: 15  3 13   14  2 12   70390.0600  -0.0173  0.050                
  96: 15  3 12   14  2 13   71102.7300   0.0067  0.050                
  97: 16  2 14   15  1 15   62279.4300   0.0105  0.050                
  98: 17  2 15   16  1 16   65199.7400  -0.0071  0.050                
--------------------------------------------------------------------
--------------------------------------------------------------------
   g'AGg'                    obs         o-c     error     blends   
                                                          o-c      wt
--------------------------------------------------------------------
   1:  5  5  1    5  4  2   72119.9600  -0.0067  0.050  -0.0347 0.08
   2:  5  5  0    5  4  2   72119.9600  -0.0067  0.050  -0.0347 0.08
   3:  5  5  1    5  4  1   72119.9600  -0.0066  0.050  -0.0347 0.08
   4:  5  5  0    5  4  1   72119.9600  -0.0066  0.050  -0.0347 0.08
   5:  6  5  2    6  4  3   72119.9600  -0.0891  0.050  -0.0347 0.08
   6:  6  5  1    6  4  3   72119.9600  -0.0891  0.050  -0.0347 0.08
   7:  6  5  2    6  4  2   72119.9600  -0.0888  0.050  -0.0347 0.08
   8:  6  5  1    6  4  2   72119.9600  -0.0888  0.050  -0.0347 0.08
   9:  7  5  3    7  4  4   72119.9600  -0.0089  0.050  -0.0347 0.08
  10:  7  5  2    7  4  4   72119.9600  -0.0089  0.050  -0.0347 0.08
  11:  7  5  3    7  4  3   72119.9600  -0.0079  0.050  -0.0347 0.08
  12:  7  5  2    7  4  3   72119.9600  -0.0079  0.050  -0.0347 0.08
  13:  8  5  4    8  4  5   72119.5800  -0.0653  0.050  -0.0637 0.25
  14:  8  5  3    8  4  5   72119.5800  -0.0653  0.050  -0.0637 0.25
  15:  8  5  4    8  4  4   72119.5800  -0.0620  0.050  -0.0637 0.25
  16:  8  5  3    8  4  4   72119.5800  -0.0620  0.050  -0.0637 0.25
  17:  9  5  5    9  4  6   72119.0000   0.0142  0.050   0.0185 0.25
  18:  9  5  4    9  4  6   72119.0000   0.0142  0.050   0.0185 0.25
  19:  9  5  5    9  4  5   72119.0000   0.0226  0.050   0.0185 0.25
  20:  9  5  4    9  4  5   72119.0000   0.0226  0.050   0.0185 0.25
  21: 10  5  6   10  4  7   72117.8900   0.0029  0.050   0.0128 0.25
  22: 10  5  5   10  4  7   72117.8900   0.0029  0.050   0.0128 0.25
  23: 10  5  6   10  4  6   72117.8900   0.0227  0.050   0.0128 0.25
  24: 10  5  5   10  4  6   72117.8900   0.0226  0.050   0.0128 0.25
  25: 11  5  7   11  4  8   72116.3000   0.0648  0.050   0.0859 0.25
  26: 11  5  6   11  4  8   72116.3000   0.0647  0.050   0.0859 0.25
  27: 11  5  7   11  4  7   72116.3000   0.1071  0.050   0.0859 0.25
  28: 11  5  6   11  4  7   72116.3000   0.1069  0.050   0.0859 0.25
  29: 12  5  8   12  4  9   72113.8900  -0.0158  0.050   0.0262 0.25
  30: 12  5  7   12  4  9   72113.8900  -0.0162  0.050   0.0262 0.25
  31: 12  5  8   12  4  8   72113.8900   0.0686  0.050   0.0262 0.25
  32: 12  5  7   12  4  8   72113.8900   0.0682  0.050   0.0262 0.25
  33: 13  5  9   13  4 10   72110.6100  -0.1555  0.050  -0.0763 0.25
  34: 13  5  8   13  4 10   72110.6100  -0.1564  0.050  -0.0763 0.25
  35: 13  5  9   13  4  9   72110.6100   0.0039  0.050  -0.0763 0.25
  36: 13  5  8   13  4  9   72110.6100   0.0030  0.050  -0.0763 0.25
  37:  4  4  1    3  3  0   64511.3700  -0.0433  0.050  -0.0444 0.25
  38:  4  4  0    3  3  0   64511.3700  -0.0433  0.050  -0.0444 0.25
  39:  4  4  1    3  3  1   64511.3700  -0.0453  0.050  -0.0444 0.25
  40:  4  4  0    3  3  1   64511.3700  -0.0453  0.050  -0.0444 0.25
  41:  5  4  2    4  3  1   66614.2200   0.0227  0.050   0.0160 0.25
  42:  5  4  1    4  3  1   66614.2200   0.0227  0.050   0.0160 0.25
  43:  5  4  2    4  3  2   66614.2200   0.0093  0.050   0.0160 0.25
  44:  5  4  1    4  3  2   66614.2200   0.0092  0.050   0.0160 0.25
  45:  6  4  3    5  3  2   68716.9700   0.0831  0.050   0.0561 0.25
  46:  6  4  2    5  3  2   68716.9700   0.0828  0.050   0.0561 0.25
  47:  6  4  3    5  3  3   68716.9700   0.0293  0.050   0.0561 0.25
  48:  6  4  2    5  3  3   68716.9700   0.0290  0.050   0.0561 0.25
  49:  7  4  4    6  3  3   70819.5000   0.1465  0.050   0.0653 0.25
  50:  7  4  3    6  3  3   70819.5000   0.1454  0.050   0.0653 0.25
  51:  7  4  4    6  3  4   70819.5000  -0.0147  0.050   0.0653 0.25
  52:  7  4  3    6  3  4   70819.5000  -0.0158  0.050   0.0653 0.25
  53:  8  4  5    7  3  4   72921.3900  -0.0361  0.050  -0.0378 0.50
  54:  8  4  4    7  3  4   72921.3900  -0.0394  0.050  -0.0378 0.50
  55:  8  4  5    7  3  5   72921.8700   0.0407  0.050   0.0391 0.50
  56:  8  4  4    7  3  5   72921.8700   0.0374  0.050   0.0391 0.50
  57: 10  3  8    9  2  7   61001.5900  -0.0039  0.050              
  58: 10  3  7    9  2  7   61004.8400  -0.0445  0.050              
  59: 10  3  8    9  2  8   61154.5500   0.0170  0.050              
  60: 10  3  7    9  2  8   61157.8900   0.0664  0.050              
  61: 11  3  9   10  2  8   63052.5400   0.0059  0.050              
  62: 11  3  8   10  2  8   63058.2700  -0.0192  0.050              
  63: 11  3  9   10  2  9   63281.3800  -0.0665  0.050              
  64: 11  3  8   10  2  9   63287.1800  -0.0217  0.050              
  65: 12  3 10   11  2  9   65086.0100  -0.0470  0.050              
  66: 12  3  9   11  2  9   65095.6100  -0.0318  0.050              
  67: 12  3 10   11  2 10   65415.6700  -0.0978  0.050              
  68: 12  3  9   11  2 10   65425.4100   0.0573  0.050              
  69: 13  3 11   12  2 10   67098.8500  -0.0135  0.050              
  70: 13  3 10   12  2 10   67114.2300   0.0452  0.050              
  71: 13  3 11   12  2 11   67558.7800   0.0034  0.050              
  72: 13  3 10   12  2 11   67574.1100   0.0122  0.050              
  73: 14  3 12   13  2 11   69087.5900   0.0648  0.050              
  74: 14  3 11   13  2 12   69735.4800   0.0122  0.050              
  75: 15  3 13   14  2 12   71048.5500  -0.0111  0.050              
  76: 15  3 12   14  2 13   71911.7100  -0.0045  0.050              
  77: 17  2 15   16  1 16   66342.3000   0.0019  0.050              
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