Fix tests given new defaults

Author: samblau

atomate/qchem/test_files/FF_then_fragment_wf/block/launcher_first/mol.qin

@@ -10,9 +10,11 @@ $end
 $rem
    job_type = opt
    basis = 6-311++g*
-   max_scf_cycles = 200
+   max_scf_cycles = 100
    gen_scfman = true
    scf_algorithm = gdm
    method = wb97xd
    geom_opt_max_cycles = 200
+   thresh = 14
+   s2thresh = 16
 $end

atomate/qchem/test_files/FF_then_fragment_wf/block/launcher_first/mol.qin.freq_0

@@ -10,9 +10,11 @@ $end
 $rem
    job_type = freq
    basis = 6-311++g*
-   max_scf_cycles = 200
+   max_scf_cycles = 100
    gen_scfman = true
    scf_algorithm = gdm
    method = wb97xd
    geom_opt_max_cycles = 200
+   thresh = 14
+   s2thresh = 16
 $end

atomate/qchem/test_files/FF_then_fragment_wf/block/launcher_first/mol.qin.opt_0

@@ -10,9 +10,11 @@ $end
 $rem
    job_type = opt
    basis = 6-311++g*
-   max_scf_cycles = 200
+   max_scf_cycles = 100
    gen_scfman = true
    scf_algorithm = gdm
    method = wb97xd
    geom_opt_max_cycles = 200
+   thresh = 14
+   s2thresh = 16
 $end

atomate/qchem/test_files/FF_then_fragment_wf/block/launcher_first/mol.qin.orig

@@ -10,9 +10,11 @@ $end
 $rem
    job_type = opt
    basis = 6-311++g*
-   max_scf_cycles = 200
+   max_scf_cycles = 100
    gen_scfman = true
    scf_algorithm = gdm
    method = wb97xd
    geom_opt_max_cycles = 200
+   thresh = 14
+   s2thresh = 16
 $end

atomate/qchem/test_files/FF_then_fragment_wf/block/launcher_first/mol.qout.freq_0

@@ -106,11 +106,13 @@ $end
 $rem
 job_type = freq
 basis = 6-311++g*
-max_scf_cycles = 200
+max_scf_cycles = 100
 gen_scfman = true
 scf_algorithm = gdm
 method = wb97xd
 geom_opt_max_cycles = 200
+thresh = 14
+s2thresh = 16
 $end
 --------------------------------------------------------------
  ----------------------------------------------------------------

atomate/qchem/test_files/FF_then_fragment_wf/block/launcher_first/mol.qout.opt_0

@@ -106,11 +106,13 @@ $end
 $rem
 job_type = opt
 basis = 6-311++g*
-max_scf_cycles = 200
+max_scf_cycles = 100
 gen_scfman = true
 scf_algorithm = gdm
 method = wb97xd
 geom_opt_max_cycles = 200
+thresh = 14
+s2thresh = 16
 $end
 --------------------------------------------------------------
  ----------------------------------------------------------------

atomate/qchem/test_files/critic_test_files/FFopt/mol.qin

@@ -15,7 +15,7 @@ $end
 $rem
    job_type = opt
    basis = def2-tzvppd
-   max_scf_cycles = 200
+   max_scf_cycles = 100
    gen_scfman = true
    xc_grid = 3
    scf_algorithm = diis
@@ -27,6 +27,7 @@ $rem
    solvent_method = smd
    ideriv = 1
    thresh = 14
+   s2thresh = 16
    scf_guess_always = true
 $end
 

atomate/qchem/test_files/critic_test_files/FFopt/mol.qin.freq_0

@@ -15,7 +15,7 @@ $end
 $rem
    job_type = freq
    basis = def2-tzvppd
-   max_scf_cycles = 200
+   max_scf_cycles = 100
    gen_scfman = true
    xc_grid = 3
    scf_algorithm = diis
@@ -27,6 +27,7 @@ $rem
    solvent_method = smd
    ideriv = 1
    thresh = 14
+   s2thresh = 16
    scf_guess_always = true
 $end
 

atomate/qchem/test_files/critic_test_files/FFopt/mol.qin.opt_0

@@ -15,7 +15,7 @@ $end
 $rem
    job_type = opt
    basis = def2-tzvppd
-   max_scf_cycles = 200
+   max_scf_cycles = 100
    gen_scfman = true
    xc_grid = 3
    scf_algorithm = diis
@@ -27,6 +27,7 @@ $rem
    solvent_method = smd
    ideriv = 1
    thresh = 14
+   s2thresh = 16
    scf_guess_always = true
 $end
 

atomate/qchem/test_files/critic_test_files/FFopt/mol.qin.orig

@@ -15,7 +15,7 @@ $end
 $rem
    job_type = opt
    basis = def2-tzvppd
-   max_scf_cycles = 200
+   max_scf_cycles = 100
    gen_scfman = true
    xc_grid = 3
    scf_algorithm = diis
@@ -27,6 +27,7 @@ $rem
    solvent_method = smd
    ideriv = 1
    thresh = 14
+   s2thresh = 16
    scf_guess_always = true
 $end