GRRM 23 January 23, 2023 SADDLE B3LYP Def2SVP 0 1 6 8 1 1 28.0101 1 6 8 1 1 28.0101 -114.275845191228 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.071554051177 0.029578685616 0.009508414338 0.004243376921 0.000300000000 0.000200000000 0.001500000000 0.001000000000 -0.332308759 0.029809065 0.171267807 0.328970227 0.771595703 1.768867347 2 6 8 1 1 28.0101 -114.276401198526 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.020158654730 0.008254270590 0.003865223548 0.001413524006 0.000300000000 0.000200000000 0.001500000000 0.001000000000 -0.323179899 0.029851685 0.170502463 0.383096479 0.773197192 1.300730179 3 6 8 1 1 28.0101 -114.276450176844 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.001796162629 0.001071120819 0.000801043742 0.000376793034 0.000300000000 0.000200000000 0.001500000000 0.001000000000 -0.325585033 0.029892040 0.192847209 0.385500038 0.743381634 1.171626520 4 6 8 1 1 28.0101 -114.276451603564 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.000426334948 0.000212328818 0.000357104186 0.000152056262 0.000300000000 0.000200000000 0.001500000000 0.001000000000 -0.314420506 0.029947559 0.186429253 0.294414021 0.715963595 1.178351626 0 1 2 3 4 5 -2057.48295026 764.48759088 1327.25145851 1476.66812187 2636.78083809 2877.67762880 1.11011042 1.13331104 1.48466990 3.78641458 1.02616200 1.11714936 0.0736577931 0.0269522857 0.0000000000 0.0110603025 -0.0468028304 -0.0000000000 -0.9362476713 0.2898534479 0.0000000000 -0.1163180795 0.1320251858 0.0000000000 -0.0000000000 -0.0000000000 0.1063487433 0.0000000000 0.0000000000 0.0088125096 -0.0000000000 -0.0000000000 -0.7022360951 -0.0000000000 -0.0000000000 -0.7039010948 0.1016741031 0.0816479203 -0.0000000000 -0.1322915082 -0.0429480082 -0.0000000000 -0.0003848867 0.1101947651 -0.0000000000 0.8893309965 -0.4007465080 -0.0000000000 0.3645796096 -0.1541243024 0.0000000000 -0.2519313691 0.0837797969 0.0000000000 0.3509961657 0.1100310570 0.0000000000 -0.6936494699 0.3954544344 0.0000000000 -0.0205570543 -0.0022958180 0.0000000000 0.0156845601 -0.0257623597 0.0000000000 0.2374991109 0.8460836173 0.0000000000 -0.2416551384 -0.4098803618 -0.0000000000 -0.0500408456 -0.0851005576 -0.0000000000 0.0017538140 -0.0119672876 0.0000000000 0.1221460329 0.4395017979 0.0000000000 0.4458474423 0.7637055005 0.0000000000 6 8 1 1 28.0101 298.15 1.00 -114.276451735640 0.020692289810 -114.255759445830 0.001416276854 0.001416276854 0.020797050421 0.024573788698 -114.251877946942 0.000000000000 0.000057576784 0.000027931273 1 0.000000439335 -0.001051426350 -114.277503161990 6 8 1 1 28.0101 Cs -114.276451735640 0.000000000000 -0.000015403672 -0.000011837097 0.000000000000 0.000003327466 0.000007597914 -0.000000000000 0.000015600411 0.000009498170 0.000000000000 -0.000003524206 -0.000005258986 -0.000000000000 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 -0.160200519 0.022117310 0.066664995 0.082519622 0.263111298 0.313383199