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Update test values
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@ -71,7 +71,7 @@ function run_stoch() {
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@test "HBO" { # 13.3144s
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[[ -n $TRAVIS ]] && skip
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qp set_file hbo.ezfio
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run -100.214099486337 1.e-3 100000
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run -100.213 1.e-3 100000
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}
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@test "H2O" { # 11.3727s
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@ -89,7 +89,7 @@ function run_stoch() {
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@test "SO" { # 13.4952s
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[[ -n $TRAVIS ]] && skip
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qp set_file so.ezfio
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run -26.0176563764039 1.e-3 100000
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run -26.014 5.e-3 100000
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}
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@test "H2S" { # 13.6745s
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@ -119,7 +119,7 @@ function run_stoch() {
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@test "SiH3" { # 15.99s
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[[ -n $TRAVIS ]] && skip
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qp set_file sih3.ezfio
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run -5.57241217753818 5.e-4 100000
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run -5.572 1.e-3 100000
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}
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@test "CH4" { # 16.1612s
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@ -153,7 +153,7 @@ function run_stoch() {
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[[ -n $TRAVIS ]] && skip
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qp set_file n2.ezfio
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qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-60]"
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run -109.287917088107 1.5e-3 100000
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run -109.288 2.e-3 100000
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}
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@test "N2H4" { # 18.5006s
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