########################################################################################## ############# Welcome to DICEPLAYER version 1.0 ############# ########################################################################################## Your python version is 3.8.12 (default, Oct 12 2021, 13:58:32) [GCC 7.5.0] Program started on Tuesday, 22 Feb 2022 at 02:37:19 Environment variables: OMP_STACKSIZE = Not set ========================================================================================== CONTROL variables being used in this run: ------------------------------------------------------------------------------------------ altsteps = 20000 freq = no ghosts = no initcyc = 1 lps = no maxcyc = 3 maxstep = 0.3 nprocs = 4 opt = no qmprog = g16 readhessian = no switchcyc = 3 tol_factor = 1.2 vdwforces = no ------------------------------------------------------------------------------------------ DICE variables being used in this run: ------------------------------------------------------------------------------------------ combrule = * dens = 0.75 infile = <_io.TextIOWrapper name='control.in' mode='r' encoding='UTF-8'> isave = 1000 ljname = phb.ljc ncores = 3 nmol = 1 50 nstep = 20000 20000 outfile = <_io.TextIOWrapper name='run.log' mode='w' encoding='UTF-8'> outname = phb press = 1.0 progname = dice randominit = first temp = 300.0 title = Diceplayer run upbuf = 360 ------------------------------------------------------------------------------------------ GAUSSIAN variables being used in this run: ------------------------------------------------------------------------------------------ chgmult = 0 1 keywords = freq=intmodes level = MP2/aug-cc-pVDZ pop = chelpg qmprog = g16 ========================================================================================== Program dice found at /usr/local/bin/dice Program g16 found at /usr/local/g16/g16 Program formchk found at /usr/local/g16/formchk ========================================================================================== Potential parameters from file phb.ljc: ------------------------------------------------------------------------------------------ Combination rule: * Types of molecules: 2 12 atoms in molecule type 1: --------------------------------------------------------------------------------- Lbl AN X Y Z Charge Epsilon Sigma Mass --------------------------------------------------------------------------------- 1 6 0.00000 1.40000 0.00000 0.000000 0.11000 3.7500 12.0110 1 6 1.21244 0.70000 0.00000 0.000000 0.11000 3.7500 12.0110 1 6 1.21244 -0.70000 0.00000 0.000000 0.11000 3.7500 12.0110 1 6 0.00000 -1.40000 0.00000 0.000000 0.11000 3.7500 12.0110 1 6 -1.21244 -0.70000 0.00000 0.000000 0.11000 3.7500 12.0110 1 6 -1.21244 0.70000 0.00000 0.000000 0.11000 3.7500 12.0110 2 1 0.00000 2.48810 0.00000 0.000000 0.00000 0.0000 1.0079 2 1 2.15467 1.24400 0.00000 0.000000 0.00000 0.0000 1.0079 2 1 2.15467 -1.24400 0.00000 0.000000 0.00000 0.0000 1.0079 2 1 0.00000 -2.48810 0.00000 0.000000 0.00000 0.0000 1.0079 2 1 -2.15467 -1.24400 0.00000 0.000000 0.00000 0.0000 1.0079 2 1 -2.15467 1.24400 0.00000 0.000000 0.00000 0.0000 1.0079 16 atoms in molecule type 2: --------------------------------------------------------------------------------- Lbl AN X Y Z Charge Epsilon Sigma Mass --------------------------------------------------------------------------------- 1 6 0.67203 -2.82345 0.00263 -0.115000 0.07000 3.5500 12.0110 1 6 2.07203 -2.82345 0.00263 -0.115000 0.07000 3.5500 12.0110 1 6 2.76823 -1.61764 0.00263 -0.115000 0.07000 3.5500 12.0110 1 6 2.06824 -0.40521 0.00264 -0.115000 0.07000 3.5500 12.0110 1 14 0.67589 -0.40522 0.00264 0.150000 0.07000 3.5500 28.0860 1 10 -0.02420 -1.61760 0.00263 -0.115000 0.07000 3.5500 20.1800 2 1 0.13203 -3.75875 0.00263 0.115000 0.03000 2.4200 1.0079 2 1 2.61203 -3.75875 0.00263 0.115000 0.03000 2.4200 1.0079 2 1 2.60824 0.53010 0.00264 0.115000 0.03000 2.4200 1.0079 2 1 -1.10420 -1.61760 0.00263 0.115000 0.03000 2.4200 1.0079 3 8 -0.00411 0.77257 0.00264 -0.585000 0.17000 3.0700 15.9990 3 1 0.61978 1.50220 0.00264 0.435000 0.00000 0.0000 1.0079 4 6 4.27823 -1.61764 0.00263 0.115000 0.17000 3.8000 12.0110 4 1 4.63490 -0.74399 0.50704 0.000000 0.00000 0.0000 1.0079 4 1 4.63490 -2.49130 0.50704 0.000000 0.00000 0.0000 1.0079 4 1 4.63490 -1.61764 -1.00617 0.000000 0.00000 0.0000 1.0079 ========================================================================================== Molecule type 1 - BENZENO: Center of mass = ( 0.0000 , -0.0000 , 0.0000 ) Moments of inertia = 8.934187E+01 8.934282E+01 1.786847E+02 Major principal axis = ( 0.000000 , 1.000000 , 0.000000 ) Inter principal axis = ( 1.000000 , 0.000000 , 0.000000 ) Minor principal axis = ( 0.000000 , 0.000000 , 1.000000 ) Characteristic lengths = ( 4.31 , 4.98 , 0.00 ) Total mass = 78.11 au Total charge = 0.0000 e Dipole moment = ( 0.0000 , 0.0000 , 0.0000 ) Total = 0.0000 Debye Translating and rotating molecule to standard orientation... Done New values: Center of mass = ( 0.0000 , -0.0000 , 0.0000 ) Moments of inertia = 8.934187E+01 8.934282E+01 1.786847E+02 Major principal axis = ( 1.000000 , 0.000000 , 0.000000 ) Inter principal axis = ( 0.000000 , 1.000000 , 0.000000 ) Minor principal axis = ( 0.000000 , 0.000000 , 1.000000 ) Characteristic lengths = ( 4.98 , 4.31 , 0.00 ) Total mass = 78.11 au Total charge = 0.0000 e Dipole moment = ( 0.0000 , 0.0000 , 0.0000 ) Total = 0.0000 Debye Molecule type 2 - PLACEHOLDER: Center of mass = ( 1.3581 , -1.1728 , 0.0026 ) Moments of inertia = 1.506334E+02 3.060213E+02 4.535775E+02 Major principal axis = ( 0.879376 , -0.476127 , -0.000001 ) Inter principal axis = ( 0.476127 , 0.879376 , 0.000001 ) Minor principal axis = ( 0.000000 , -0.000002 , 1.000000 ) Characteristic lengths = ( 5.74 , 5.26 , 1.51 ) Total mass = 132.38 au Total charge = -0.0000 e Dipole moment = ( 2.3293 , 0.1593 , -0.0000 ) Total = 2.3347 Debye Translating and rotating molecule to standard orientation... Done New values: Center of mass = ( 0.0000 , -0.0000 , 0.0000 ) Moments of inertia = 1.506334E+02 3.060213E+02 4.535775E+02 Major principal axis = ( 1.000000 , 0.000000 , 0.000000 ) Inter principal axis = ( 0.000000 , 1.000000 , 0.000000 ) Minor principal axis = ( 0.000000 , 0.000000 , 1.000000 ) Characteristic lengths = ( 5.63 , 4.95 , 1.51 ) Total mass = 132.38 au Total charge = -0.0000 e Dipole moment = ( 1.9725 , 1.2491 , -0.0000 ) Total = 2.3347 Debye ==========================================================================================