************************************************************************* 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) ************************************************************************* FREQ: Normal-mode analysis (by SM) using the interface with the GAUSSIAN program (by SM) ************************************************************************* INPUT ORIENTATION C -0.064198235583 -0.007930187832 -0.000000000000 O 1.233143761809 0.016481892179 0.000000000000 H 0.644724226899 1.031280651044 0.000000000000 H -0.513669753124 -1.039832355389 0.000000000000 ENERGY = -114.276451735641 Spin(**2) = 0.000000000000 GRADIENT VECTOR -0.000015411633 -0.000011833303 0.000000000000 0.000003349007 0.000007583517 0.000000000000 0.000015586121 0.000009500992 -0.000000000000 -0.000003523494 -0.000005251206 -0.000000000000 HESSIAN MATRIX 0.483870417 0.021477761 0.399410092 0.000000000 0.000000000 0.031760643 -0.572059444 -0.025014466 0.000000000 0.573554180 0.167659525 0.037218727 -0.000000000 0.009670607 0.026493405 -0.000000000 -0.000000000 0.003555306 -0.000000000 0.000000000 0.133879425 0.029603924 -0.000000000 0.019884615 -0.110041445 -0.112346200 -0.161842890 0.000000000 0.044034835 -0.092936388 0.000000000 0.000000000 -0.017647961 -0.000000000 -0.000000000 -0.045690398 -0.026067220 -0.000000000 -0.021379351 -0.067288687 -0.076791086 -0.274785929 -0.000000000 -0.028690976 0.029224256 -0.000000000 0.000000000 -0.017667987 0.000000000 0.000000000 0.000306969 0.000000000 -0.129079016 -0.000000000 0.061067209 0.252234827 -0.001910541 -0.000000000 0.000000000 0.009768881 0.000000000 -0.024685024 0.007244156 -0.000000000 0.091754773 0.000000000 0.019370312 0.002544451 -0.000000000 0.086111750 -0.001951734 0.000000000 -0.000000000 0.009789622 0.000000000 0.243017222 0.000000000 0.009830099 NORMAL MODE EIGENVALUE : N_MODE = 6 -0.160200511 0.022117307 0.066664995 0.082519618 0.263111301 0.313383199 Normal Mode Analysis at Stationary Point ========================================================================= FREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQF Geometry (Origin = Center of Mass, Axes = Principal Axis), SYMMETRY = Cs C 0.695923922878 -0.078083657444 0.000000000000 O -0.593539542416 0.066747898232 0.000000000000 H -0.142357946467 -1.016067523497 0.000000000000 H 1.276014279045 0.886458672976 0.000000000000 0 1 2 Freq. : -2057.48289608 764.48753053 1327.25146103 Red. M : 1.11011042 1.13331104 1.48466979 C - x : 0.0736577895 -0.0000000000 0.1016740800 C - y : 0.0269522873 -0.0000000000 0.0816479266 C - z : -0.0000000000 0.1063487433 0.0000000000 O - x : 0.0110603059 0.0000000000 -0.1322914890 O - y : -0.0468028304 0.0000000000 -0.0429480116 O - z : -0.0000000000 0.0088125096 -0.0000000000 H - x : -0.9362476751 -0.0000000000 -0.0003849223 H - y : 0.2898534373 -0.0000000000 0.1101947460 H - z : -0.0000000000 -0.7022360951 0.0000000000 H - x : -0.1163180866 -0.0000000000 0.8893310025 H - y : 0.1320251777 -0.0000000000 -0.4007465104 H - z : 0.0000000000 -0.7039010948 -0.0000000000 3 4 5 Freq. : 1476.66809247 2636.78085628 2877.67762741 Red. M : 3.78641544 1.02616200 1.11714936 C - x : 0.3645796691 -0.0205570483 -0.0500408439 C - y : -0.1541243062 -0.0022958156 -0.0851005576 C - z : -0.0000000000 -0.0000000000 -0.0000000000 O - x : -0.2519314169 0.0156845567 0.0017538135 O - y : 0.0837797997 -0.0257623591 -0.0119672889 O - z : 0.0000000000 0.0000000000 0.0000000000 H - x : 0.3509961679 0.2374991067 0.1221460309 H - y : 0.1100310623 0.8460836035 0.4395018324 H - z : -0.0000000000 -0.0000000000 0.0000000000 H - x : -0.6936494210 -0.2416551507 0.4458474315 H - y : 0.3954544293 -0.4098803860 0.7637054874 H - z : 0.0000000000 0.0000000000 0.0000000000 Thermochemistry (use all positive eigenvalues) at 298.15 K, 1.00 Atm E(el) = -114.276451735641 ZPVE = 0.020692289650 Enthalpie(0K) = -114.255759445991 E(tr) = 0.001416276854 E(rot) = 0.001416276854 E(vib) = 0.020797050281 H-E(el) = 0.024573788558 Enthalpie = -114.251877947083 S(el) = 0.000000000000 S(tr) = 0.000057576784 S(rot) = 0.000027931273 (Symmetry number = 1) S(vib) = 0.000000439336 G-E(el) = -0.001051426518 Free Energy = -114.277503162159 Small eigenvalues are replaced by MinEigenValue = 0.0000946088 u Thermochemistry (after the above replacements) at 298.15 K, 1.00 Atm E(el) = -114.276451735641 ZPVE = 0.020692289650 Enthalpie(0K) = -114.255759445991 E(tr) = 0.001416276854 E(rot) = 0.001416276854 E(vib) = 0.020797050281 H-E(el) = 0.024573788558 Enthalpie = -114.251877947083 S(el) = 0.000000000000 S(tr) = 0.000057576784 S(rot) = 0.000027931273 (Symmetry number = 1) S(vib) = 0.000000439336 G-E(el) = -0.001051426518 Free Energy = -114.277503162159 FREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQF Normal termination of the GRRM Program Ver. 23-3123 at Hokkaido Univ..... NUMBER OF SINGLE POINT CALCULATIONS : 0 NUMBER OF FORCE CALCULATIONS : 0 NUMBER OF HESSIAN CALCULATIONS : 1 NUMBER OF MICROITERATIONS : 0 TOTAL ELAPSED TIME : 3.0 SEC.