Add even more data required during CI

perez-soto2020/RI/BLYP-D4/def2-TZVP/model.k

@@ -0,0 +1,55 @@
+$scheme
+ // Reactants                                              Reactants' adducts
+ Benzaldehyde(dcm) +   NButylamine(dcm)                <=> A_N(dcm)              // black
+ Benzaldehyde(dcm) + 2 NButylamine(dcm)                <=> A_N_N(dcm)            // blue
+ Benzaldehyde(dcm) +   NButylamine(dcm) + Water(dcm)   <=> A_N_W(dcm)            // red
+ Benzaldehyde(dcm) + 2 NButylamine(dcm) + Water(dcm)   <=> A_N_N_W(dcm)          // purple
+ Benzaldehyde(dcm) +   NButylamine(dcm) + 2 Water(dcm) <=> A_N_W_W(dcm)          // green
+
+ // Transition states, intermediates and adducts
+ A_N(dcm)     -> TS1_#(dcm)   -> Hemiaminal(dcm) -> TS2_#(dcm)   -> I_W(dcm)     // black
+ A_N_N(dcm)   -> TS1N_#(dcm)  -> Int_N(dcm)      -> TS2N_#(dcm)  -> I_N_W(dcm)   // blue
+ A_N_W(dcm)   -> TS1W_#(dcm)  -> Int_W(dcm)      -> TS2W_#(dcm)  -> I_W_W(dcm)   // red
+ A_N_N_W(dcm) -> TS1NW_#(dcm) -> Int_N_W(dcm)    -> TS2NW_#(dcm) -> I_N_W_W(dcm) // purple
+ A_N_W_W(dcm) -> TS1WW_#(dcm) -> Int_W_W(dcm)    -> TS2WW_#(dcm) -> I_W_W_W(dcm) // green
+
+ // Products' adducts     Products
+ I_W(dcm)             <=> Imine(dcm) +   Water(dcm)                              // black
+ I_N_W(dcm)           <=> Imine(dcm) +   Water(dcm) + NButylamine(dcm)           // blue
+ I_W_W(dcm)           <=> Imine(dcm) + 2 Water(dcm)                              // red
+ I_N_W_W(dcm)         <=> Imine(dcm) + 2 Water(dcm) + NButylamine(dcm)           // purple
+ I_W_W_W(dcm)         <=> Imine(dcm) + 3 Water(dcm)                              // green
+$end
+
+$compounds
+ Benzaldehyde(dcm): Benzaldehyde/opt+freq.out
+ NButylamine(dcm): NButylamine/opt+freq.out
+ Water(dcm): Water/opt+freq.out
+ A_N(dcm): A_N/opt+freq.out
+ A_N_N(dcm): A_N_N/opt+freq.out
+ A_N_W(dcm): A_N_W/opt+freq.out
+ A_N_N_W(dcm): A_N_N_W/opt+freq.out
+ A_N_W_W(dcm): A_N_W_W/opt+freq.out
+ Hemiaminal(dcm): Hemiaminal/opt+freq.out
+ Int_N(dcm): Int_N/opt+freq.out
+ Int_W(dcm): Int_W/opt+freq.out
+ Int_N_W(dcm): Int_N_W/opt+freq.out
+ Int_W_W(dcm): Int_W_W/opt+freq.out
+ I_W(dcm): I_W/opt+freq.out
+ I_N(dcm): I_N/opt+freq.out
+ I_N_W(dcm): I_N_W/last/opt+freq.out  // !
+ I_W_W(dcm): I_W_W/opt+freq.out
+ I_N_W_W(dcm): I_N_W_W/opt+freq.out
+ I_W_W_W(dcm): I_W_W_W/last/opt+freq.out  // !
+ Imine(dcm): Imine/opt+freq.out
+ TS1_#(dcm): TS1/optts+freq.out
+ TS1N_#(dcm): TS1N/optts+freq.out
+ TS1W_#(dcm): TS1W/optts+freq.out
+ TS1NW_#(dcm): TS1NW/optts+freq.out
+ TS1WW_#(dcm): TS1WW/optts+freq.out
+ TS2_#(dcm): TS2/optts+freq.out
+ TS2N_#(dcm): TS2N/optts+freq.out
+ TS2W_#(dcm): TS2W/optts+freq.out
+ TS2NW_#(dcm): TS2NW/optts+freq.out
+ TS2WW_#(dcm): TS2WW/optts+freq.out
+$end

symmetries/N-methyl-maleamic-acid.xyz

@@ -0,0 +1,18 @@
+16
+Coordinates from ORCA-job N-methyl-maleamic-acid
+  C   -1.06414590654418      0.10289377382877     -0.00688047614293
+  C   -0.04921863528403      1.17591341949052      0.10082655966224
+  C   1.28528062481863      1.09031109475028      0.05950696710563
+  C   2.20950790418313     -0.06985967134847     -0.10262755259747
+  O   1.73193249364611     -1.28240368111626     -0.24128330578720
+  O   3.41120282792032      0.13791978671347     -0.10177503520396
+  O   -0.79310063523321     -1.09744345957003     -0.17054143411411
+  N   -2.32302609261503      0.53127504411889      0.08772648806699
+  C   -3.47009069242550     -0.34196168649412      0.00873836683246
+  H   -0.46527194871722      2.16668235090215      0.23171014436868
+  H   1.85332481158509      2.00698844181196      0.15856900893214
+  H   0.70285803209145     -1.31522352905922     -0.22526128140041
+  H   -3.11762152653758     -1.36313042059082     -0.12195528208293
+  H   -4.09519352460689     -0.06214998646738     -0.83900208557069
+  H   -4.05511492046111     -0.27333432485186      0.92550737378959
+  H   -2.51036481081998      1.51507884988211      0.21770254414196