DEBUG

CONCUTABS 0.2 0.05
QCIRESET 2000
QCI 1.D-3 1.0 1.0 9.0 0.0 15 0 300000 1000 400000 1.0 1.5
CHECKREP 100 1.25
QCIIMAGEDENS 50.0 1
KINT 3.0
QCIADJUSTK 5 12.0 1.01 1.0 3.0
INTSPRINGACTIVE
QCIMAXACTIVE 15
INTFREEZE 0.02D0 5
MAXCON 10
QCICONCUT 50.0
QCICYCLES 0.0 200

PUSHOPT 0.1 0.001 100
BFGSTS 1000 5 15 0.01 100
BFGSTSPC 0.02

STEPS 2000
USEDIAG 3
NOHESS
BFGSSTEPS 3000
EDIFFTOL  1.0D-4
GEOMDIFFTOL  0.3D0
BFGSMIN 5.0D-5
CONVERGE 0.01 5.0D-5
UPDATES 50 50 5 5
MAXERISE 1.0D-5 0.05D0
NEBMAXERISE 1.0D-1
MAXSTEP  0.2
TRAD     0.2
MAXMAX   0.03
MINMAX 0.005
MAXBFGS 0.2 0.1

DUMPALLPATHS
PATH 100 0.00001
STEPMIN 50
NOFRQS

! double-ended TS runtype
NEWCONNECT 30 1 15.0 15.0 1 1.0 0.0001
NEBK 10.0
ADJUSTK 20 6.0 1.03D0 5.0D0 1.0D1
REOPTIMISEENDPOINTS
DIJKSTRA 2

RADIUS 2000.0
! PERMDIST

ORCAMPI 1 1 /sharedscratch/wales/ORCA/orca

POINTS
H          2.905531496        0.4065618638        0.2211440214E-01
PT       -0.1089876344       -0.1654005094        0.7733300724E-01
C          2.250766122       -0.4350777466        0.2137020656    
N         0.1225986066         2.071512451        0.4674731709E-01
H        -0.2450489347        -1.709312115        0.8641612687E-01
N         -2.145131610       -0.1434905652        0.2311534094    
H          1.909266567       -0.4132277971         1.247785467    
H          2.744073206        -1.383853740        0.4390572731E-01
H         -2.563934570        0.7793910162        0.1997367819    
H          1.509569109       -0.4193062665       -0.6770612055    
H        -0.3514066202         2.547000476        0.8064798374    
H          1.095978213         2.344513421        0.1205476340    
H        -0.2159447852         2.482507976       -0.8162795808    
H         -2.551323755       -0.6851775801       -0.5248308817    
H         -2.434080296       -0.5807542708         1.100921885    
