************************************************************************* Global Reaction Route Mapping (GRRM) Program, Produced by Satoshi Maeda, Yu Harabuchi, Yosuke Sumiya, Makito Takagi, Kimichi Suzuki, Kanami Sugiyama, Yuriko Ono, Miho Hatanaka, Yuto Osada, Tetsuya Taketsugu, Keiji Morokuma, Koichi Ohno, (Version 23, Release: January 23, 2023) ************************************************************************* MIN: Minimum-point optimization (by SM) using the interface with the GAUSSIAN program (by SM) ************************************************************************* OPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTO # ITR. 0 C 0.000000000000 0.000000000000 0.000000000000 O 1.200000000000 0.000000000000 0.000000000000 H -0.500000000000 1.000000000000 0.000000000000 H -0.500000000000 -1.000000000000 0.000000000000 Item Value Threshold ENERGY -114.411340148425 ( 0.000000000000 : 0.000000000000) Spin(**2) 0.000000000000 LAMDA -0.044086028537 TRUST RADII 0.100000000000 STEP RADII 0.099999772863 Maximum Force 0.060160801264 0.000060000000 RMS Force 0.027342505434 0.000040000000 Maximum Displacement 0.041995124706 0.000300000000 RMS Displacement 0.028867447891 0.000200000000 NORMAL MODE EIGENVALUE : N_MODE = 6 0.127182496 0.172800300 0.222172473 0.382188000 0.873986295 1.804155953 # ITR. 1 C 0.041995124706 -0.000000000000 0.000000000000 O 1.240611085149 -0.000000000000 0.000000000000 H -0.541303104928 0.960155233197 0.000000000000 H -0.541303104928 -0.960155233197 0.000000000000 Item Value Threshold ENERGY -114.415281650643 ( 0.000000000000 : 0.000000000000) Spin(**2) 0.000000000000 LAMDA -0.000438194998 TRUST RADII 0.299999318587 STEP RADII 0.030670409747 Maximum Force 0.014223663897 0.000060000000 RMS Force 0.005975118658 0.000040000000 Maximum Displacement 0.015360034330 0.000300000000 RMS Displacement 0.008853784662 0.000200000000 NORMAL MODE EIGENVALUE : N_MODE = 6 0.129460642 0.172928531 0.222530463 0.389774177 0.873454815 1.815713072 # ITR. 2 C 0.052372084277 -0.000000000000 -0.000000000000 O 1.251877081287 -0.000000000000 -0.000000000000 H -0.552124582782 0.944795198867 0.000000000000 H -0.552124582782 -0.944795198867 -0.000000000000 Item Value Threshold ENERGY -114.415497750428 ( 0.000000000000 : 0.000000000000) Spin(**2) 0.000000000000 LAMDA -0.000000942648 TRUST RADII 0.092011229241 STEP RADII 0.000763328126 Maximum Force 0.001085693332 0.000060000000 RMS Force 0.000579095912 0.000040000000 Maximum Displacement 0.000460488138 0.000300000000 RMS Displacement 0.000220353850 0.000200000000 NORMAL MODE EIGENVALUE : N_MODE = 6 0.131638656 0.172870054 0.222531346 0.396090889 0.872938732 1.819986160 # ITR. 3 C 0.051911596139 -0.000000000000 0.000000000000 O 1.251598064141 0.000000000000 -0.000000000000 H -0.551754830140 0.944696873126 -0.000000000000 H -0.551754830140 -0.944696873126 -0.000000000000 Item Value Threshold ENERGY -114.415498155971 ( 0.000000000000 : 0.000000000000) Spin(**2) 0.000000000000 LAMDA -0.000000317202 TRUST RADII 0.010000000000 STEP RADII 0.000010525342 Maximum Force 0.000038304881 0.000060000000 RMS Force 0.000015729923 0.000040000000 Maximum Displacement 0.000007220466 0.000469913999 RMS Displacement 0.000003038404 0.000313276000 NORMAL MODE EIGENVALUE : N_MODE = 6 0.132095091 0.172870422 0.222531963 0.394282898 0.872956860 1.851748547 ========================================================================= Optimized structure, SYMMETRY = C2v C 0.051911596139 -0.000000000000 0.000000000000 O 1.251598064141 0.000000000000 -0.000000000000 H -0.551754830140 0.944696873126 -0.000000000000 H -0.551754830140 -0.944696873126 -0.000000000000 ENERGY = -114.415498155971 Spin(**2) = 0.000000000000 GRADIENT VECTOR -0.000015613036 0.000000000000 -0.000000000000 0.000012953701 -0.000000000000 0.000000000000 0.000001329667 0.000000558707 0.000000000000 0.000001329667 -0.000000558707 -0.000000000000 Stationary point was found OPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTO Normal termination of the GRRM Program Ver. 23-3123 at Hokkaido Univ..... NUMBER OF SINGLE POINT CALCULATIONS : 0 NUMBER OF FORCE CALCULATIONS : 3 NUMBER OF HESSIAN CALCULATIONS : 1 NUMBER OF MICROITERATIONS : 0 TOTAL ELAPSED TIME : 5.0 SEC.