************************************************************************* 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) ************************************************************************* SC-AFIR: Single-component artificial force induced reaction (by SM) using the interface with the GAUSSIAN program (by SM) ************************************************************************* IRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCI INITIAL STRUCTURE C -0.976361941322 0.111531494956 -0.337935236774 O 0.742757242165 -0.100337793959 -0.230732343665 H 0.467523830237 0.731648460549 0.265825539176 H 0.931507040525 -0.882769531850 0.317477866532 ENERGY = -114.136991357592 (-114.136991357592 : 0.000000000000) Spin(**2) = 0.000000000000 GRADIENT VECTOR 0.000015914887 0.000012610186 0.000002846427 -0.000035628051 0.000081501872 0.000040350355 -0.000005755657 -0.000022336099 -0.000053681663 0.000025468820 -0.000071775959 0.000010484881 HESSIAN MATRIX 0.044205190 -0.006412971 0.007027217 0.004417132 -0.003502960 0.000597432 -0.049966196 -0.010052197 -0.011353132 0.059532869 0.043423072 0.014713894 0.028617102 -0.120888805 0.552367836 -0.003207739 0.011718116 0.009895864 0.033795717 -0.080345449 0.016720679 0.007300593 0.010504324 0.005664706 0.014638871 -0.060855490 -0.028184625 -0.024077536 0.078496524 -0.226600098 -0.011371698 -0.010415119 -0.012679097 0.033258263 -0.165062130 -0.010959674 0.009164575 -0.003568324 -0.015231379 0.062826862 0.023845389 0.006443513 -0.001036606 0.052444478 -0.340481633 0.010162306 0.002199962 0.002185801 -0.055700848 0.216790477 0.303129498 0.014871439 -0.019199307 -0.117471227 -0.014454998 0.256478752 -0.126730439 -0.021143154 0.151945345 0.124634197 -0.045459417 -0.003186079 -0.003186035 -0.000743410 0.029377132 0.186098559 -0.007484466 -0.001694029 0.023531903 -0.068805401 -0.186294923 -0.004232610 -0.010396582 0.014775339 0.049771151 0.335732149 -0.208593856 0.169333782 NORMAL MODE EIGENVALUE : N_MODE = 6 -0.024704258 0.002537847 0.016029896 0.061744645 0.372987694 0.522395019 FREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQF Geometry (Origin = Center of Mass, Axes = Principal Axis), SYMMETRY = C1 C -1.040872816128 0.025753618034 -0.000964764467 O 0.693096757191 -0.012733488284 0.059202372397 H 0.348749967314 -0.816731877500 -0.440333580446 H 1.044795831297 0.712177659107 -0.487763746359 0 1 2 Freq. : -807.96061845 258.96257893 650.83310895 Red. M : 1.07935315 5.81803460 1.16829167 C - x : -0.0565661408 0.4678194682 -0.0927571621 C - y : 0.0374872302 -0.0182995489 -0.0398195729 C - z : 0.0246338399 0.0376954614 0.0219578306 O - x : -0.0236064854 -0.3920020649 0.0171752412 O - y : -0.0168250774 0.0364887428 0.0414708599 O - z : -0.0104741399 -0.0644542329 -0.0294131600 H - x : 0.9812052301 0.1225992135 -0.1093721698 H - y : -0.1016768803 -0.3565305170 0.0425986563 H - z : -0.0963038942 0.1567629577 0.0181273469 H - x : 0.0669701719 0.5285117627 0.9412322667 H - y : -0.0776509584 -0.0046827164 -0.2266464645 H - z : -0.0307748162 0.4173390897 0.1872327204 3 4 5 Freq. : 1277.33242229 3139.43530207 3715.38479165 Red. M : 1.12732460 1.05619424 1.07194812 C - x : 0.0459253866 0.0132366269 -0.0007411942 C - y : -0.0189869664 -0.0089765352 -0.0002524011 C - z : 0.0026453481 -0.0048185161 -0.0011109199 O - x : -0.0365431965 -0.0147438054 -0.0222935041 O - y : 0.0171601864 -0.0388257033 -0.0535216088 O - z : 0.0672840742 -0.0360269730 0.0302594998 H - x : -0.0280182656 0.1281017826 0.0192225045 H - y : 0.4135152916 0.8247301522 0.1032381340 H - z : -0.5587240633 0.5257453360 0.0798753895 H - x : 0.0611596015 -0.0517131404 0.3434168560 H - y : -0.4597853471 -0.1016559993 0.7491939342 H - z : -0.5406207279 0.1034021157 -0.5468880778 Thermochemistry (use all positive eigenvalues) at 298.15 K, 1.00 Atm E(el) = -114.136991357592 ZPVE = 0.020599073039 Enthalpie(0K) = -114.116392284553 E(tr) = 0.001416276854 E(rot) = 0.001416276854 E(vib) = 0.021219417806 H-E(el) = 0.024996156082 Enthalpie = -114.111995201510 S(el) = 0.000000000000 S(tr) = 0.000057576784 S(rot) = 0.000029201787 (Symmetry number = 1) S(vib) = 0.000003296821 G-E(el) = -0.001859821956 Free Energy = -114.138851179548 Small eigenvalues are replaced by MinEigenValue = 0.0000946088 u Thermochemistry (after the above replacements) at 298.15 K, 1.00 Atm E(el) = -114.136991357592 ZPVE = 0.020599073039 Enthalpie(0K) = -114.116392284553 E(tr) = 0.001416276854 E(rot) = 0.001416276854 E(vib) = 0.021219417806 H-E(el) = 0.024996156082 Enthalpie = -114.111995201510 S(el) = 0.000000000000 S(tr) = 0.000057576784 S(rot) = 0.000029201787 (Symmetry number = 1) S(vib) = 0.000003296821 G-E(el) = -0.001859821956 Free Energy = -114.138851179548 FREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQF