Hi I started using Psi4 to generate an input file for Arkane(Automated Reaction Kinetics and Network Exploration)

I used Avogadro to extract an optimized geometry of dodecane (C12H26) and ran Psi4 to generate a log file. After that I ran Arkane with the log file but I got a message from Arkane below

arkane.exceptions.LogError: Psi4 run in output file path/filename.log did not successfully converged

So I checked log file and it says

A | ---------------------------------------------------------------------------- |
---|---|

Required Criteria | |

[ x] max_DE | |

[ x] max_disp | |

[ x] rms_disp | |

[ x] max_force | |

[x ] rms_force | |

I changed g_convergence of maximum energy, force, displacement to 1e-1 but it didn’t work. Did I do something wrong?

This is my code

memory 16 GB

set_num_threads(9)

molecule dodecane {

0 1

C -0.0187 1.5258 0.0104

C 0.0021 -0.0041 0.002

C -1.4333 -0.5336 0.0129

C 1.4167 2.0553 -0.0004

C -1.4126 -2.0635 0.0045

C 1.396 3.5852 0.008

C -2.8479 -2.5931 0.0153

C 2.8313 4.1148 -0.0029

C -2.8272 -4.1229 0.0069

C 2.8106 5.6446 0.0055

C -4.2626 -4.6525 0.0178

C 4.246 6.1742 -0.0053

H -0.5459 1.8868 -0.8726

H -0.5289 1.8773 0.9072

H 0.5123 -0.3556 -0.8948

H 0.5293 -0.3651 0.8851

H -1.9435 -0.1821 0.9097

H -1.9605 -0.1726 -0.8702

H 1.9439 1.6943 0.8826

H 1.9269 1.7038 -0.8972

H -0.9024 -2.415 -0.8923

H -0.8854 -2.4246 0.8875

H 0.8688 3.9463 -0.8751

H 0.8858 3.9367 0.9048

H -3.3581 -2.2415 0.9121

H -3.3751 -2.232 -0.8677

H 3.3585 3.7537 0.8802

H 3.3415 3.7632 -0.8997

H -2.317 -4.4744 -0.8899

H -2.3 -4.484 0.89

H 2.2834 6.0057 -0.8775

H 2.3004 5.9961 0.9023

H -4.7728 -4.301 0.9146

H -4.7898 -4.2914 -0.8653

H -4.2478 -5.7424 0.0118

H 4.7732 5.8131 0.8777

H 4.7562 5.8227 -0.9021

H 4.2312 7.2641 0.0007

}

set {

maxiter 200

basis 6-31G*

scf_type pk

reference rhf

max_energy_g_convergence 1e-1

max_force_g_convergence 1e-1

max_disp_g_convergence 1e-1

rms_force_g_convergence 1e-1

rms_disp_g_convergence 1e-1

}

optimize(‘b3lyp’)

Sorry for my poor English