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Fix molecules metadata
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@ -1,5 +1,5 @@
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Diazomethane^1A_1,CC3,aug-cc-pVTZ
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Diazomethane,^1A_1,CC3,aug-cc-pVTZ
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C 0.00000000 0.00000000 -1.22149978
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C 0.00000000 0.00000000 -1.22149978
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N 0.00000000 0.00000000 0.07650786
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N 0.00000000 0.00000000 0.07650786
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N 0.00000000 0.00000000 1.21670126
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N 0.00000000 0.00000000 1.21670126
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@ -7,7 +7,7 @@ H 0.00000000 0.95185857 -1.71597520
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H 0.00000000 -0.95185857 -1.71597520
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H 0.00000000 -0.95185857 -1.71597520
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5
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Diazomethane^1A^\prime,CC3,aug-cc-pVTZ
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Diazomethane,^1A^\prime,CC3,aug-cc-pVTZ
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C 0.95360965 0.00000000 -0.54711349
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C 0.95360965 0.00000000 -0.54711349
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N -0.00922733 0.00000000 0.44843717
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N -0.00922733 0.00000000 0.44843717
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N -1.19172700 0.00000000 0.28594082
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N -1.19172700 0.00000000 0.28594082
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6
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6
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Formamide^1A^\prime,CC3,aug-cc-pVTZ
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Formamide,^1A^\prime,CC3,aug-cc-pVTZ
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C 0.00096902 0.00000000 0.41970790
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C 0.00096902 0.00000000 0.41970790
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O 1.20026470 0.00000000 0.23240841
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O 1.20026470 0.00000000 0.23240841
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N -0.93604058 0.00000000 -0.56208803
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N -0.93604058 0.00000000 -0.56208803
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@ -1,5 +1,5 @@
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6
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6
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Thiopropynal,A^\prime,CC3,aug-cc-pVTZ
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Thiopropynal,^1A^\prime,CC3,aug-cc-pVTZ
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C -0.00202635 0.00000000 -0.66279397
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C -0.00202635 0.00000000 -0.66279397
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C -1.20563726 0.00000000 0.08018483
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C -1.20563726 0.00000000 0.08018483
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C -2.25593316 0.00000000 0.68554269
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C -2.25593316 0.00000000 0.68554269
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@ -1,5 +1,5 @@
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8
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8
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allyl,^2A_2,CC3,aug-cc-pVTZ
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Allyl,^2A_2,CC3,aug-cc-pVTZ
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C 0.00000000 0.00000000 0.43948555
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C 0.00000000 0.00000000 0.43948555
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C 0.00000000 1.22230000 -0.20491245
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C 0.00000000 1.22230000 -0.20491245
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C 0.00000000 -1.22230000 -0.20491245
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C 0.00000000 -1.22230000 -0.20491245
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@ -1,5 +1,5 @@
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4
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4
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formylfluoride,A^\prime,CC3,aug-cc-pVTZ
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Formylfluoride,^1A^\prime,CC3,aug-cc-pVTZ
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C 0.00283691 0.00000000 0.39858135
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C 0.00283691 0.00000000 0.39858135
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O 1.15027151 0.00000000 0.11794170
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O 1.15027151 0.00000000 0.11794170
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H -0.44369578 0.00000000 1.38983618
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H -0.44369578 0.00000000 1.38983618
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