************************************************************************* 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) ************************************************************************* SADDLE: Saddle-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 0.600000000000 1.000000000000 0.000000000000 H -0.500000000000 -1.000000000000 0.000000000000 Item Value Threshold ENERGY -114.266406127358 ( 0.000000000000 : 0.000000000000) Spin(**2) 0.000000000000 LAMDA -0.015966617876 TRUST RADII 0.100000000000 STEP RADII 0.089144532555 Maximum Force 0.365816952763 0.000300000000 RMS Force 0.154013751700 0.000200000000 Maximum Displacement 0.055128422284 0.001500000000 RMS Displacement 0.025733809934 0.001000000000 NORMAL MODE EIGENVALUE : N_MODE = 6 -0.373396690 0.026569550 0.171106698 0.321903444 0.771821922 2.026144682 # ITR. 1 C -0.055128422284 -0.006953507203 -0.000000000000 O 1.219796866940 0.018737722635 -0.000000000000 H 0.645463828991 1.024744297963 0.000000000000 H -0.510132273647 -1.036528513395 -0.000000000000 Item Value Threshold ENERGY -114.275845191228 ( 0.000000000000 : 0.000000000000) Spin(**2) 0.000000000000 LAMDA -0.000896849756 TRUST RADII 0.100000000000 STEP RADII 0.014699488845 Maximum Force 0.071554051177 0.000300000000 RMS Force 0.029578685616 0.000200000000 Maximum Displacement 0.009508414338 0.001500000000 RMS Displacement 0.004243376921 0.001000000000 NORMAL MODE EIGENVALUE : N_MODE = 6 -0.332308759 0.029809065 0.171267807 0.328970227 0.771595703 1.768867347 # ITR. 2 C -0.060756986679 -0.007814788271 0.000000000000 O 1.229305281278 0.015591558141 0.000000000000 H 0.644874933678 1.032410932795 0.000000000000 H -0.513423228277 -1.040187702664 -0.000000000000 Item Value Threshold ENERGY -114.276401198526 ( 0.000000000000 : 0.000000000000) Spin(**2) 0.000000000000 LAMDA -0.000090494834 TRUST RADII 0.044098466535 STEP RADII 0.004896590794 Maximum Force 0.020158654730 0.000300000000 RMS Force 0.008254270590 0.000200000000 Maximum Displacement 0.003865223548 0.001500000000 RMS Displacement 0.001413524006 0.001000000000 NORMAL MODE EIGENVALUE : N_MODE = 6 -0.323179899 0.029851685 0.170502463 0.383096479 0.773197192 1.300730179 # ITR. 3 C -0.063255822558 -0.008580548945 0.000000000000 O 1.233170504826 0.016498898953 -0.000000000000 H 0.644648736659 1.032236247250 0.000000000000 H -0.514563418927 -1.040154597257 -0.000000000000 Item Value Threshold ENERGY -114.276450176844 ( 0.000000000000 : 0.000000000000) Spin(**2) 0.000000000000 LAMDA -0.000002362391 TRUST RADII 0.014689772381 STEP RADII 0.001305249358 Maximum Force 0.001796162629 0.000300000000 RMS Force 0.001071120819 0.000200000000 Maximum Displacement 0.000801043742 0.001500000000 RMS Displacement 0.000376793034 0.001000000000 NORMAL MODE EIGENVALUE : N_MODE = 6 -0.325585033 0.029892040 0.192847209 0.385500038 0.743381634 1.171626520 # ITR. 4 C -0.064056866300 -0.008073852983 -0.000000000000 O 1.233194304168 0.016467207203 -0.000000000000 H 0.644784182173 1.031637755230 0.000000000000 H -0.513921620040 -1.040031109448 0.000000000000 Item Value Threshold ENERGY -114.276451603564 ( 0.000000000000 : 0.000000000000) Spin(**2) 0.000000000000 LAMDA -0.000000253090 TRUST RADII 0.010000000000 STEP RADII 0.000526738343 Maximum Force 0.000426334948 0.000300000000 RMS Force 0.000212328818 0.000200000000 Maximum Displacement 0.000357104186 0.001500000000 RMS Displacement 0.000152056262 0.001000000000 NORMAL MODE EIGENVALUE : N_MODE = 6 -0.314420506 0.029947559 0.186429253 0.294414021 0.715963595 1.178351626 # ITR. 5 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 Item Value Threshold ENERGY -114.276451735640 ( 0.000000000000 : 0.000000000000) Spin(**2) 0.000000000000 LAMDA 0.000000000009 TRUST RADII 0.010000000000 STEP RADII 0.000046237774 Maximum Force 0.000039665602 0.000300000000 RMS Force 0.000022086536 0.000200000000 Maximum Displacement 0.000021194658 0.011344842379 RMS Displacement 0.000013347696 0.007563228252 NORMAL MODE EIGENVALUE : N_MODE = 6 -0.325907239 0.051768424 0.180467899 0.290541162 0.655025943 1.141103424 ========================================================================= Optimized structure, SYMMETRY = Cs 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 = -114.276451735640 Spin(**2) = 0.000000000000 ZPVE = 0.020692282702 GRADIENT VECTOR -0.000015403672 -0.000011837097 0.000000000000 0.000003327466 0.000007597914 -0.000000000000 0.000015600411 0.000009498170 0.000000000000 -0.000003524206 -0.000005258986 -0.000000000000 HESSIAN MATRIX 0.483870417 0.021477756 0.399410099 0.000000000 0.000000000 0.031760649 -0.572059453 -0.025014457 0.000000000 0.573554196 0.167659547 0.037218723 -0.000000000 0.009670589 0.026493395 -0.000000000 -0.000000000 0.003555306 -0.000000000 0.000000000 0.133879437 0.029603922 -0.000000000 0.019884609 -0.110041448 -0.112346213 -0.161842891 0.000000000 0.044034843 -0.092936380 0.000000000 0.000000000 -0.017647966 -0.000000000 -0.000000000 -0.045690401 -0.026067221 -0.000000000 -0.021379352 -0.067288689 -0.076791090 -0.274785931 -0.000000000 -0.028690976 0.029224263 -0.000000000 0.000000000 -0.017667990 0.000000000 0.000000000 0.000306961 0.000000000 -0.129079022 -0.000000000 0.061067210 0.252234822 -0.001910534 -0.000000000 0.000000000 0.009768878 0.000000000 -0.024685024 0.007244159 -0.000000000 0.091754778 0.000000000 0.019370315 0.002544449 -0.000000000 0.086111751 -0.001951734 0.000000000 -0.000000000 0.009789621 0.000000000 0.243017220 0.000000000 0.009830102 NORMAL MODE EIGENVALUE : N_MODE = 6 -0.160200519 0.022117310 0.066664995 0.082519622 0.263111298 0.313383199 1st-Order Saddle point was found OPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTO 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. : -2057.48295026 764.48759088 1327.25145851 Red. M : 1.11011042 1.13331104 1.48466990 C - x : 0.0736577931 -0.0000000000 0.1016741031 C - y : 0.0269522857 -0.0000000000 0.0816479203 C - z : 0.0000000000 0.1063487433 -0.0000000000 O - x : 0.0110603025 0.0000000000 -0.1322915082 O - y : -0.0468028304 0.0000000000 -0.0429480082 O - z : -0.0000000000 0.0088125096 -0.0000000000 H - x : -0.9362476713 -0.0000000000 -0.0003848867 H - y : 0.2898534479 -0.0000000000 0.1101947651 H - z : 0.0000000000 -0.7022360951 -0.0000000000 H - x : -0.1163180795 -0.0000000000 0.8893309965 H - y : 0.1320251858 -0.0000000000 -0.4007465080 H - z : 0.0000000000 -0.7039010948 -0.0000000000 3 4 5 Freq. : 1476.66812187 2636.78083809 2877.67762880 Red. M : 3.78641458 1.02616200 1.11714936 C - x : 0.3645796096 -0.0205570543 -0.0500408456 C - y : -0.1541243024 -0.0022958180 -0.0851005576 C - z : 0.0000000000 0.0000000000 -0.0000000000 O - x : -0.2519313691 0.0156845601 0.0017538140 O - y : 0.0837797969 -0.0257623597 -0.0119672876 O - z : 0.0000000000 0.0000000000 0.0000000000 H - x : 0.3509961657 0.2374991109 0.1221460329 H - y : 0.1100310570 0.8460836173 0.4395017979 H - z : 0.0000000000 0.0000000000 0.0000000000 H - x : -0.6936494699 -0.2416551384 0.4458474423 H - y : 0.3954544344 -0.4098803618 0.7637055005 H - z : 0.0000000000 -0.0000000000 0.0000000000 Thermochemistry (use all positive eigenvalues) at 298.15 K, 1.00 Atm E(el) = -114.276451735640 ZPVE = 0.020692289810 Enthalpie(0K) = -114.255759445830 E(tr) = 0.001416276854 E(rot) = 0.001416276854 E(vib) = 0.020797050421 H-E(el) = 0.024573788698 Enthalpie = -114.251877946942 S(el) = 0.000000000000 S(tr) = 0.000057576784 S(rot) = 0.000027931273 (Symmetry number = 1) S(vib) = 0.000000439335 G-E(el) = -0.001051426350 Free Energy = -114.277503161990 Small eigenvalues are replaced by MinEigenValue = 0.0000946088 u Thermochemistry (after the above replacements) at 298.15 K, 1.00 Atm E(el) = -114.276451735640 ZPVE = 0.020692289810 Enthalpie(0K) = -114.255759445830 E(tr) = 0.001416276854 E(rot) = 0.001416276854 E(vib) = 0.020797050421 H-E(el) = 0.024573788698 Enthalpie = -114.251877946942 S(el) = 0.000000000000 S(tr) = 0.000057576784 S(rot) = 0.000027931273 (Symmetry number = 1) S(vib) = 0.000000439335 G-E(el) = -0.001051426350 Free Energy = -114.277503161990 FREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQF Normal termination of the GRRM Program Ver. 23-3123 at Hokkaido Univ..... NUMBER OF SINGLE POINT CALCULATIONS : 0 NUMBER OF FORCE CALCULATIONS : 4 NUMBER OF HESSIAN CALCULATIONS : 2 NUMBER OF MICROITERATIONS : 0 TOTAL ELAPSED TIME : 9.0 SEC.