source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/optts_az3scf321gc1opt.qci

test_basis:
3-21G
method:
scf
followed:
     1.0 STRE 3 5
  + -1.0 STRE 4 5

fzv:

fixed:

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c1   c1
label:
transition state optimization test series
socc:
auto
state:
1
optimize:
yes
az2:
  N   0.5160760260   0.0451973481  -0.9561419416
  H  -0.1954758865   0.1783994191  -1.6584536141
  C   0.0309525092  -0.6952693249   0.2544556467
  C  -0.0645651947   0.7712130170   0.6082299607
  H   0.8537403740   1.0485741465  -0.3202019149
  H  -0.8881649304  -1.2248905629   0.0829489840
  H   0.7953075079  -1.2835341809   0.7191814995
  H  -1.0478704057   1.1603101379   0.3586855646

docc:
auto
az3:
  N  -0.3539540109   0.0396886929  -1.0611273541
  H   0.3226775218   0.0469519210  -1.8057741733
  C   0.1322819144  -0.6605605520   0.1165276308
  C  -0.1177861461   1.1850778836  -0.0983339144
  H   0.6125207853   0.4301564331   0.7468703484
  H  -0.6210301987  -1.1413729505   0.7024033560
  H   1.0763532368  -1.1648156964   0.0276286716
  H  -1.0510631026   1.2648742683   0.4605096201

fzc:

test_molecule_followed:
azc2 azc3
molecule:
  N  -0.3539540109   0.0396886929  -1.0611273541
  H   0.3226775218   0.0469519210  -1.8057741733
  C   0.1322819144  -0.6605605520   0.1165276308
  C  -0.1177861461   1.1850778836  -0.0983339144
  H   0.6125207853   0.4301564331   0.7468703484
  H  -0.6210301987  -1.1413729505   0.7024033560
  H   1.0763532368  -1.1648156964   0.0276286716
  H  -1.0510631026   1.2648742683   0.4605096201

grid:
default
test_molecule:
az2  az3
azc2:
     1.0 STRE 1 5
  + -1.0 STRE 4 5

azc3:
     1.0 STRE 3 5
  + -1.0 STRE 4 5

transition_state:
yes
test_calc:
opt
basis:
3-21G
checkpoint:
no
restart:
no
symmetry:
c1