%NProcShared=64 %Mem=60GB %Chk=Me_cycloMe2-TS1_init_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Opt=(MaxStep=10,ModRedundant) Pop=(Regular,Orbitals=20) Me_cycloMe2-TS1 init DZ 0 1 H 0.36788676 0.64313728 -1.12251976 C 1.37604423 0.47533075 -0.75948387 C 2.31517301 1.49351820 -0.83216957 C 1.73471877 -0.75499650 -0.22272720 C 3.63655900 1.34580700 -0.37505300 H 2.00301181 2.44077356 -1.25857484 C 3.03168129 -0.93597992 0.22961918 H 1.01471359 -1.56335551 -0.15979973 C 3.97285399 0.09398211 0.16319355 H 3.32475490 -1.89503531 0.64490207 C 6.07005783 -1.04134552 -0.22208144 H 6.03479057 -0.67609243 -1.24985061 H 7.11418842 -1.05843013 0.10335976 H 5.68714435 -2.07448997 -0.21043283 C 5.37994407 -0.55974791 2.03834436 H 5.01782830 -1.58682378 2.20596848 H 6.41991521 -0.51117706 2.37385406 H 4.78870525 0.11989299 2.65246015 N 5.31107503 -0.14874109 0.64330274 H 6.36793600 2.24303400 -0.08904600 H 6.10295200 1.57316000 0.18168700 B 4.59498954 2.68012158 -0.52840069 C 5.04193960 3.06769754 -2.04237539 C 4.32415933 3.87834480 0.53622196 C 6.03927014 4.24160397 -1.99147475 C 5.71980967 1.88024227 -2.74188957 C 3.81762985 3.45501829 -2.89256379 C 5.38898353 4.97607970 0.34534986 C 2.91649736 4.47320903 0.34526126 C 4.40473612 3.36500337 1.98151904 C 5.59319611 5.40805866 -1.10790458 H 6.24111401 4.59829246 -3.01170008 H 6.99690125 3.86738911 -1.60281716 H 6.60231412 1.54120399 -2.18905644 H 5.03832542 1.02738105 -2.83559452 H 6.04566071 2.15442993 -3.75378174 H 4.12093354 3.65226108 -3.92906301 H 3.08006986 2.64495615 -2.91698601 H 3.31062225 4.35010929 -2.52738083 H 5.13462331 5.84810799 0.96477536 H 6.34876589 4.59935369 0.72622340 H 2.14400526 3.70241322 0.44470275 H 2.71832401 5.23523043 1.11030223 H 2.78277540 4.94895343 -0.62809937 H 5.38204669 2.91849700 2.19338812 H 4.24971416 4.18241285 2.69780503 H 3.64156313 2.60435667 2.18044136 H 6.34723342 6.20161380 -1.14750418 H 4.67157464 5.85047917 -1.50353801 22 20 F 20 21 F 21 19 F B C H N 0 6-31g(d,p) **** --Link1-- %NProcShared=64 %Mem=60GB %OldChk=Me_cycloMe2-TS1_init_DZ.chk %Chk=Me_cycloMe2-TS1_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=6,CalcFC,TS,NoEigenTest,NoFreeze) Pop=(Regular,Orbitals=20) Guess=TCheck Geom=Check Me_cycloMe2-TS1 DZ 0 1 B C H N 0 6-31g(d,p) **** --Link1-- %NProcShared=64 %Mem=60GB %OldChk=Me_cycloMe2-TS1_DZ.chk %Chk=Me_cycloMe2-TS1.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=6,ReadFC,TS,NoEigenTest) Pop=(Regular,Orbitals=20,CHelpG) Guess=TCheck Geom=Check Me_cycloMe2-TS1 0 1 B C H N 0 6-311++g(d,p) ****