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Properties=species:S:1:pos:R:3 species_id=1-P1 rxn=1 role=P1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-615.9061671 energy_b2gp_plyp_d4=-616.4487197 energy_b2plyp_d4=-616.572803 energy_b3lyp_d4=-617.1220108 energy_b3pw91_d4=-616.8817355 energy_b97_d3_op=-616.8743802 energy_b97m_v=-617.1039519 energy_blyp_d4=-616.8683641 energy_cam_b3lyp_d4=-616.7369317 energy_hf_d4=-613.1636678 energy_kappapr2scan50_d4=-616.4697488 energy_lc_omegapbe08_d3_bj=-616.6102456 energy_lrc_omegapbe_d3_bj=-616.5298549 energy_lrc_omegapbeh_d3=-616.4522375 energy_m05_2x_d3=-617.0218201 energy_m06_d4=-616.5968845 energy_m06_2x_d3=-616.8109799 energy_m06_hf_d3=-617.0098682 energy_m06_l_d4=-616.9782774 energy_mn15_d3=-616.6558376 energy_mpw2plyp_d4=-616.5604234 energy_o3lyp_d4=-616.8813526 energy_olyp_d3_bj=-617.0067263 energy_pbe_d4=-616.3021217 energy_pbe0_d3_op=-616.3416218 energy_pbe0_dh_d3_bj=-616.4081357 energy_pbe_qidh_d3_bj=-616.2761469 energy_pr2scan50_d4=-616.5047576 energy_pr2scan69_d4=-616.3860987 energy_pb6b95_d3_bj=-617.8970948 energy_pw91_d4=-616.8491913 energy_pwpb95_d4=-616.6380293 energy_r2scan_d4=-616.7217654 energy_r2scan0_d4=-616.6596474 energy_r2scan50_d4=-616.60822 energy_r2scanh_d4=-616.6954609 energy_rev_dsd_pbep86_d4=-615.9122349 energy_tpss_d4=-617.2132465 energy_tpssh_d4=-617.1462736 energy_omegab97m_2_v=-617.3963249 energy_omegab97m_v=-616.8065334 energy_omegab97x_d4=-616.8839095 energy_omegab97x_2_d3_bj=-615.612737 energy_omegab97x_v=-616.8807619 energy_omegam06_d3=-616.8873996 energy_omegar2scan_d4=-616.7068458 energy_x3lyp_d4=-616.8122409 pbc="F F F"
C 0.04573829 -0.02588515 0.04675259
C 0.04666157 -0.02235225 1.40930448
C 1.31729263 -0.00163828 2.12169017
C 2.53649496 0.12954649 1.31045902
C 2.48792867 0.14446881 -0.04292269
C 1.24184865 0.03939418 -0.69926740
C 1.54326056 -0.83559535 3.40735076
C 3.68565770 0.31223253 2.27229059
C 3.93126516 -1.04223035 2.91743026
C 2.79364208 -1.61749906 3.49438054
C 2.88744756 -2.86075232 4.09851379
H 2.00808250 -3.31326663 4.54197146
C 4.10738461 -3.52383041 4.13737965
C 5.23338041 -2.94701438 3.57157003
C 5.14457544 -1.70293589 2.95876267
H -0.89854491 -0.07009083 -0.48225998
H -0.87851179 -0.06298881 1.97107039
H 3.39619922 0.26112518 -0.62269632
H 1.20035450 0.03909099 -1.77985075
H 4.17698365 -4.49428647 4.61217128
H 6.18296447 -3.46598378 3.60423172
H 6.02137550 -1.25058391 2.50987929
H 0.64670820 -1.27089559 3.83074943
H 4.58909240 0.72975866 1.83152669
C 3.02216852 1.17159678 3.32333228
C 1.64324000 0.68601291 3.45488937
H 0.88859404 1.23054240 4.00367462
H 3.56288542 1.70313750 4.09304607
28
Properties=species:S:1:pos:R:3 species_id=1-R1 rxn=1 role=R1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-615.909006 energy_b2gp_plyp_d4=-616.4571909 energy_b2plyp_d4=-616.580143 energy_b3lyp_d4=-617.1272469 energy_b3pw91_d4=-616.8828544 energy_b97_d3_op=-616.8781925 energy_b97m_v=-617.1040034 energy_blyp_d4=-616.8743604 energy_cam_b3lyp_d4=-616.7403264 energy_hf_d4=-613.1779815 energy_kappapr2scan50_d4=-616.4729248 energy_lc_omegapbe08_d3_bj=-616.6058255 energy_lrc_omegapbe_d3_bj=-616.5267771 energy_lrc_omegapbeh_d3=-616.4505068 energy_m05_2x_d3=-617.0245437 energy_m06_d4=-616.5929445 energy_m06_2x_d3=-616.8116087 energy_m06_hf_d3=-617.0162094 energy_m06_l_d4=-616.9738192 energy_mn15_d3=-616.6538242 energy_mpw2plyp_d4=-616.5673812 energy_o3lyp_d4=-616.8797874 energy_olyp_d3_bj=-617.0076812 energy_pbe_d4=-616.3003985 energy_pbe0_d3_op=-616.3405768 energy_pbe0_dh_d3_bj=-616.4093289 energy_pbe_qidh_d3_bj=-616.2796298 energy_pr2scan50_d4=-616.5085346 energy_pr2scan69_d4=-616.3896795 energy_pb6b95_d3_bj=-617.8959319 energy_pw91_d4=-616.8483155 energy_pwpb95_d4=-616.6387718 energy_r2scan_d4=-616.7238972 energy_r2scan0_d4=-616.6608648 energy_r2scan50_d4=-616.6076679 energy_r2scanh_d4=-616.6973237 energy_rev_dsd_pbep86_d4=-615.9202901 energy_tpss_d4=-617.2151056 energy_tpssh_d4=-617.1481344 energy_omegab97m_2_v=-617.3972947 energy_omegab97m_v=-616.807567 energy_omegab97x_d4=-616.8821097 energy_omegab97x_2_d3_bj=-615.6211952 energy_omegab97x_v=-616.8793598 energy_omegam06_d3=-616.8879816 energy_omegar2scan_d4=-616.7066869 energy_x3lyp_d4=-616.8174325 pbc="F F F"
C -0.00333215 0.03953342 0.00821616
C -0.00028905 0.01954530 1.39847653
C 1.20521242 -0.01416341 2.07423750
C 2.41192642 -0.00711366 1.36764942
C 2.40525037 0.01777284 -0.01245394
C 1.19187818 0.03792558 -0.69305684
C 1.39338561 -0.00261216 3.58412916
C 3.63683192 -0.02701073 2.25376352
C 3.48450843 -1.19969253 3.21131442
C 2.28855272 -1.16938769 3.93532762
C 2.02080197 -2.14912557 4.87006804
H 1.09393996 -2.12747213 5.43124501
C 2.94862840 -3.16291371 5.08733711
C 4.13733408 -3.18717766 4.37558061
C 4.41245872 -2.19919181 3.43676081
H -0.94393538 0.05528243 -0.52773380
H -0.93384739 0.02293440 1.94885135
H 3.33961569 0.02228660 -0.56145920
H 1.18259043 0.05350036 -1.77551544
H 2.74050571 -3.93521000 5.81693100
H 4.85507370 -3.97887023 4.54962871
H 5.34244244 -2.21519460 2.88058512
H 0.44482678 -0.01422708 4.11894886
H 4.56994577 -0.06909825 1.69390725
C 3.55506523 1.14184973 3.22392956
C 2.18186017 1.28632043 3.76042534
H 1.62955925 2.20666489 3.58843605
H 4.40863361 1.26940023 3.88484105
28
Properties=species:S:1:pos:R:3 species_id=1-TS rxn=1 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-615.8942436 energy_b2gp_plyp_d4=-616.4369147 energy_b2plyp_d4=-616.5624784 energy_b3lyp_d4=-617.1116522 energy_b3pw91_d4=-616.8691814 energy_b97_d3_op=-616.8648335 energy_b97m_v=-617.0923285 energy_blyp_d4=-616.8612617 energy_cam_b3lyp_d4=-616.722697 energy_hf_d4=-613.1508601 energy_kappapr2scan50_d4=-616.4550277 energy_lc_omegapbe08_d3_bj=-616.5887184 energy_lrc_omegapbe_d3_bj=-616.5117583 energy_lrc_omegapbeh_d3=-616.4360217 energy_m05_2x_d3=-617.0086356 energy_m06_d4=-616.5805105 energy_m06_2x_d3=-616.7956206 energy_m06_hf_d3=-616.99916 energy_m06_l_d4=-616.9628844 energy_mn15_d3=-616.6400777 energy_mpw2plyp_d4=-616.5494635 energy_o3lyp_d4=-616.8684799 energy_olyp_d3_bj=-616.9951457 energy_pbe_d4=-616.2917029 energy_pbe0_d3_op=-616.3276744 energy_pbe0_dh_d3_bj=-616.3931854 energy_pbe_qidh_d3_bj=-616.2607608 energy_pr2scan50_d4=-616.4906709 energy_pr2scan69_d4=-616.3687499 energy_pb6b95_d3_bj=-617.8838914 energy_pw91_d4=-616.8393199 energy_pwpb95_d4=-616.6248166 energy_r2scan_d4=-616.7109029 energy_r2scan0_d4=-616.6458228 energy_r2scan50_d4=-616.5916359 energy_r2scanh_d4=-616.6833991 energy_rev_dsd_pbep86_d4=-615.8976948 energy_tpss_d4=-617.2032999 energy_tpssh_d4=-617.1349253 energy_omegab97m_2_v=-617.3824018 energy_omegab97m_v=-616.7922242 energy_omegab97x_d4=-616.8656916 energy_omegab97x_2_d3_bj=-615.5992379 energy_omegab97x_v=-616.8635767 energy_omegam06_d3=-616.8700115 energy_omegar2scan_d4=-616.6905737 energy_x3lyp_d4=-616.80181 pbc="F F F"
C 0.01012839 -0.00454012 0.00538484
C 0.00833750 -0.00153272 1.39514608
C 1.20897219 -0.00211026 2.08115434
C 2.41791580 0.00154146 1.38103936
C 2.41669852 -0.00307021 -0.00152169
C 1.20896906 -0.00613141 -0.68983214
C 1.37020101 0.01848778 3.58896233
C 3.64663383 -0.00555954 2.23380309
C 3.56551845 -0.97141034 3.38510997
C 2.28096734 -1.11252417 3.99412219
C 2.07141173 -2.05654839 4.96604908
H 1.10215256 -2.13080519 5.44509519
C 3.11303148 -2.90336983 5.35312089
C 4.37752630 -2.76710989 4.77427830
C 4.61834683 -1.82026402 3.80470059
H -0.92816885 -0.00638760 -0.53482378
H -0.92790669 -0.00165565 1.94122824
H 3.35420074 -0.00434528 -0.54541816
H 1.20641813 -0.00992395 -1.77240503
H 2.94397321 -3.65764280 6.11000992
H 5.17829048 -3.42809994 5.08232322
H 5.59523448 -1.73491847 3.34478688
H 0.41289529 0.02219037 4.10768777
H 4.58529822 -0.04507070 1.68889342
C 3.60919727 0.93820455 3.40246791
C 2.24618741 1.21957751 3.88299094
H 1.82315690 2.21818097 3.87224998
H 4.51791041 1.32717684 3.83232727
28
Properties=species:S:1:pos:R:3 species_id=2-P1 rxn=2 role=P1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-615.9322019 energy_b2gp_plyp_d4=-616.4752243 energy_b2plyp_d4=-616.6005347 energy_b3lyp_d4=-617.1507625 energy_b3pw91_d4=-616.9053795 energy_b97_d3_op=-616.9010682 energy_b97m_v=-617.1276963 energy_blyp_d4=-616.8980741 energy_cam_b3lyp_d4=-616.763258 energy_hf_d4=-613.2046411 energy_kappapr2scan50_d4=-616.492124 energy_lc_omegapbe08_d3_bj=-616.6268223 energy_lrc_omegapbe_d3_bj=-616.5480903 energy_lrc_omegapbeh_d3=-616.4726838 energy_m05_2x_d3=-617.0465958 energy_m06_d4=-616.6168339 energy_m06_2x_d3=-616.8326752 energy_m06_hf_d3=-617.0342957 energy_m06_l_d4=-616.9980714 energy_mn15_d3=-616.6777218 energy_mpw2plyp_d4=-616.5881209 energy_o3lyp_d4=-616.9036063 energy_olyp_d3_bj=-617.0293578 energy_pbe_d4=-616.3235193 energy_pbe0_d3_op=-616.3634283 energy_pbe0_dh_d3_bj=-616.4301778 energy_pbe_qidh_d3_bj=-616.2971386 energy_pr2scan50_d4=-616.5278447 energy_pr2scan69_d4=-616.4068938 energy_pb6b95_d3_bj=-617.9191026 energy_pw91_d4=-616.8715761 energy_pwpb95_d4=-616.6601271 energy_r2scan_d4=-616.7464359 energy_r2scan0_d4=-616.6835941 energy_r2scan50_d4=-616.6312698 energy_r2scanh_d4=-616.7198786 energy_rev_dsd_pbep86_d4=-615.935671 energy_tpss_d4=-617.23701 energy_tpssh_d4=-617.1699363 energy_omegab97m_2_v=-617.4198878 energy_omegab97m_v=-616.8296213 energy_omegab97x_d4=-616.9056695 energy_omegab97x_2_d3_bj=-615.6364067 energy_omegab97x_v=-616.9016149 energy_omegam06_d3=-616.9103516 energy_omegar2scan_d4=-616.7286176 energy_x3lyp_d4=-616.8409696 pbc="F F F"
C 0.00788921 -0.02526452 0.03187038
C 0.01505112 -0.00732377 1.42470714
C 1.22995744 0.00420924 2.07642556
C 2.42563344 -0.01935264 1.36054143
C 2.42180435 -0.05589972 -0.01708501
C 1.19701678 -0.05029237 -0.68081925
C 1.74002760 -1.48375188 3.94912120
C 3.58432546 -0.04512822 2.34463133
C 3.87175230 -1.49370396 2.72576146
C 2.88941003 -2.17115315 3.50958128
C 3.11458292 -3.52935281 3.82208957
H 2.37249201 -4.05963217 4.40741792
C 4.25840396 -4.17433440 3.40620961
C 5.21631674 -3.49261013 2.66000677
C 5.01233214 -2.15726409 2.32564243
H -0.93543112 -0.01824820 -0.49965677
H -0.91607984 0.00567392 1.97846466
H 3.34931813 -0.08160194 -0.57652116
H 1.17312965 -0.06338189 -1.76318269
H 4.41384687 -5.21468977 3.66263313
H 6.11595864 -3.99983373 2.33618832
H 5.75426547 -1.62996800 1.73658556
H 0.95916813 -2.00822683 4.48544651
H 4.48695261 0.44810237 1.98483253
C 2.93289937 0.58485907 3.54297808
C 1.56052869 -0.02892919 3.56599849
H 0.83026519 0.47053061 4.20074191
H 3.47304469 0.87105617 4.43596161
28
Properties=species:S:1:pos:R:3 species_id=2-TS rxn=2 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-615.9024964 energy_b2gp_plyp_d4=-616.4449754 energy_b2plyp_d4=-616.5708277 energy_b3lyp_d4=-617.1200674 energy_b3pw91_d4=-616.8789091 energy_b97_d3_op=-616.8736909 energy_b97m_v=-617.1029425 energy_blyp_d4=-616.8687566 energy_cam_b3lyp_d4=-616.7318605 energy_hf_d4=-613.1625872 energy_kappapr2scan50_d4=-616.464201 energy_lc_omegapbe08_d3_bj=-616.600493 energy_lrc_omegapbe_d3_bj=-616.5224824 energy_lrc_omegapbeh_d3=-616.4465944 energy_m05_2x_d3=-617.0189129 energy_m06_d4=-616.590726 energy_m06_2x_d3=-616.8063421 energy_m06_hf_d3=-617.0108961 energy_m06_l_d4=-616.9739048 energy_mn15_d3=-616.65086 energy_mpw2plyp_d4=-616.5579198 energy_o3lyp_d4=-616.8787026 energy_olyp_d3_bj=-617.0048001 energy_pbe_d4=-616.3009185 energy_pbe0_d3_op=-616.3379755 energy_pbe0_dh_d3_bj=-616.4035538 energy_pbe_qidh_d3_bj=-616.2699422 energy_pr2scan50_d4=-616.499726 energy_pr2scan69_d4=-616.3750094 energy_pb6b95_d3_bj=-617.8939719 energy_pw91_d4=-616.8482779 energy_pwpb95_d4=-616.6342828 energy_r2scan_d4=-616.7205229 energy_r2scan0_d4=-616.6560872 energy_r2scan50_d4=-616.6026548 energy_r2scanh_d4=-616.6932747 energy_rev_dsd_pbep86_d4=-615.9046356 energy_tpss_d4=-617.2126991 energy_tpssh_d4=-617.1446465 energy_omegab97m_2_v=-617.3919941 energy_omegab97m_v=-616.8012349 energy_omegab97x_d4=-616.8762173 energy_omegab97x_2_d3_bj=-615.6064215 energy_omegab97x_v=-616.8739666 energy_omegam06_d3=-616.8794033 energy_omegar2scan_d4=-616.7004749 energy_x3lyp_d4=-616.8102116 pbc="F F F"
C 0.04295632 -0.02064553 0.03842678
C 0.04893569 -0.02001407 1.42835194
C 1.24741254 -0.02551639 2.11464845
C 2.46669732 -0.01709662 1.41524668
C 2.44883475 -0.04480161 0.02407928
C 1.24216263 -0.04022945 -0.65875131
C 1.38715529 -0.10054691 3.62885061
C 3.69178179 -0.01442336 2.19794888
C 3.59231929 -0.99685875 3.68585214
C 2.21374699 -1.33909006 3.90284100
C 1.84892320 -2.61732935 4.20708863
H 0.80593313 -2.87239548 4.35371479
C 2.84147178 -3.60072980 4.34714124
C 4.19405588 -3.27051966 4.19582542
C 4.59184344 -1.98912285 3.89505440
H -0.89724616 -0.01441921 -0.49807033
H -0.88540968 -0.02632640 1.97803352
H 3.38368035 -0.05711319 -0.52410322
H 1.23811439 -0.05060991 -1.74133861
H 2.56164655 -4.61613257 4.59370639
H 4.94438162 -4.03817285 4.33951561
H 5.64110476 -1.73637970 3.80678319
H 0.42017269 -0.07171416 4.12854710
H 4.64565275 -0.13214532 1.70173193
C 3.69171506 0.50281722 3.61001011
C 2.35546243 0.98763561 4.02058043
H 4.58665973 1.00622658 3.95392702
H 2.08322747 2.03199578 4.08218892
21
Properties=species:S:1:pos:R:3 species_id=3-P1 rxn=3 role=P1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-833.3523522 energy_b2gp_plyp_d4=-833.8923371 energy_b2plyp_d4=-834.0296849 energy_b3lyp_d4=-834.5652422 energy_b3pw91_d4=-834.2434096 energy_b97_d3_op=-834.2510745 energy_b97m_v=-834.3491965 energy_blyp_d4=-834.4034744 energy_cam_b3lyp_d4=-834.2567873 energy_hf_d4=-830.2933977 energy_kappapr2scan50_d4=-833.8650829 energy_lc_omegapbe08_d3_bj=-834.0169389 energy_lrc_omegapbe_d3_bj=-833.890281 energy_lrc_omegapbeh_d3=-833.7765603 energy_m05_2x_d3=-834.4576304 energy_m06_d4=-834.1016618 energy_m06_2x_d3=-834.2304931 energy_m06_hf_d3=-834.4076673 energy_m06_l_d4=-834.3859073 energy_mn15_d3=-834.1210573 energy_mpw2plyp_d4=-834.0185575 energy_o3lyp_d4=-834.2671362 energy_olyp_d3_bj=-834.385805 energy_pbe_d4=-833.6614591 energy_pbe0_d3_op=-833.6627417 energy_pbe0_dh_d3_bj=-833.6983678 energy_pbe_qidh_d3_bj=-833.6018737 energy_pr2scan50_d4=-833.8812613 energy_pr2scan69_d4=-833.7781856 energy_pb6b95_d3_bj=-835.4893815 energy_pw91_d4=-834.3018415 energy_pwpb95_d4=-834.0918997 energy_r2scan_d4=-834.1468124 energy_r2scan0_d4=-834.0339186 energy_r2scan50_d4=-833.9335649 energy_r2scanh_d4=-834.0999533 energy_rev_dsd_pbep86_d4=-833.2865217 energy_tpss_d4=-834.6391537 energy_tpssh_d4=-834.5476165 energy_omegab97m_2_v=-834.8774364 energy_omegab97m_v=-834.2709235 energy_omegab97x_d4=-834.3224544 energy_omegab97x_2_d3_bj=-832.9962003 energy_omegab97x_v=-834.2655902 energy_omegam06_d3=-834.3328651 energy_omegar2scan_d4=-834.1246353 energy_x3lyp_d4=-834.2540866 pbc="F F F"
H 1.69044014 -0.21534294 -1.41997403
C 1.51780115 -0.24433632 -0.35611338
C 0.31399498 0.26071544 0.35098298
C -1.02072799 -0.38789983 -0.10389337
C -1.43519785 0.50843329 -1.25406316
C -0.98881563 1.87832488 -0.75749262
O 0.12160773 1.64816470 0.10561174
F -1.93381244 -0.24515293 0.93070121
C -0.97498745 -1.85569153 -0.42744516
F -0.44038479 -2.18203559 -1.59382213
F -0.51461952 -2.64026584 0.53157499
C 0.69421096 0.01603246 1.82732665
O 1.99809578 -0.55559440 1.84967313
C 2.50694495 -0.70290138 0.59986814
O 3.60028413 -1.14935632 0.39302564
H -2.50427008 0.43877177 -1.44371293
H -0.89829442 0.21850120 -2.15709943
H -1.77811579 2.37250357 -0.18648517
H -0.67637937 2.53535086 -1.56911168
H 0.71232778 0.96845238 2.35416741
H 0.00989772 -0.66677345 2.32618119
21
Properties=species:S:1:pos:R:3 species_id=3-R1 rxn=3 role=R1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-833.3322737 energy_b2gp_plyp_d4=-833.8777693 energy_b2plyp_d4=-834.0166124 energy_b3lyp_d4=-834.5547319 energy_b3pw91_d4=-834.2288738 energy_b97_d3_op=-834.2380706 energy_b97m_v=-834.3339252 energy_blyp_d4=-834.3965028 energy_cam_b3lyp_d4=-834.2428308 energy_hf_d4=-830.271966 energy_kappapr2scan50_d4=-833.8465153 energy_lc_omegapbe08_d3_bj=-833.992948 energy_lrc_omegapbe_d3_bj=-833.8714781 energy_lrc_omegapbeh_d3=-833.7548465 energy_m05_2x_d3=-834.4403315 energy_m06_d4=-834.0872918 energy_m06_2x_d3=-834.2162188 energy_m06_hf_d3=-834.3922206 energy_m06_l_d4=-834.3761429 energy_mn15_d3=-834.0978338 energy_mpw2plyp_d4=-834.005244 energy_o3lyp_d4=-834.2596079 energy_olyp_d3_bj=-834.3732118 energy_pbe_d4=-833.6498139 energy_pbe0_d3_op=-833.6468885 energy_pbe0_dh_d3_bj=-833.677017 energy_pbe_qidh_d3_bj=-833.5821265 energy_pr2scan50_d4=-833.8635164 energy_pr2scan69_d4=-833.759696 energy_pb6b95_d3_bj=-835.4776324 energy_pw91_d4=-834.2910755 energy_pwpb95_d4=-834.0759122 energy_r2scan_d4=-834.1325931 energy_r2scan0_d4=-834.0168744 energy_r2scan50_d4=-833.9135848 energy_r2scanh_d4=-834.0846461 energy_rev_dsd_pbep86_d4=-833.2695299 energy_tpss_d4=-834.6281213 energy_tpssh_d4=-834.534851 energy_omegab97m_2_v=-834.8577123 energy_omegab97m_v=-834.2523664 energy_omegab97x_d4=-834.3071529 energy_omegab97x_2_d3_bj=-832.9789548 energy_omegab97x_v=-834.2446323 energy_omegam06_d3=-834.318235 energy_omegar2scan_d4=-834.107139 energy_x3lyp_d4=-834.2433977 pbc="F F F"
O -4.46019144 0.95409248 -0.59136177
C -3.45987738 0.54196864 -0.09037147
O -3.38380820 0.26656543 1.25254750
C -2.09436470 -0.20491901 1.57791477
C -1.35695439 -0.20021377 0.27665077
O -0.09648406 -0.60543901 0.28092684
C 0.58642270 -0.55836931 -0.96640623
C 2.01855314 -0.98525381 -0.73547614
C 2.75716796 -0.08095497 0.17804912
F 3.94989225 -0.54282662 0.59192900
C 2.53557780 1.34994948 0.31724880
F 3.27435111 2.16969700 -0.43044478
F 2.43524506 1.83986596 1.54296122
C -2.15721965 0.23905634 -0.69724617
H -1.62524797 0.45915928 2.30801306
H -2.15956895 -1.20937377 2.00315747
H 0.09742347 -1.23365796 -1.67358008
H 0.53501233 0.45973144 -1.36468913
H 2.04400140 -1.99717229 -0.32233679
H 2.52269651 -1.03484078 -1.71035721
H -1.96252699 0.37283527 -1.74722878
21
Properties=species:S:1:pos:R:3 species_id=3-TS rxn=3 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-833.3128392 energy_b2gp_plyp_d4=-833.8550435 energy_b2plyp_d4=-833.9956855 energy_b3lyp_d4=-834.5359518 energy_b3pw91_d4=-834.2113498 energy_b97_d3_op=-834.2203382 energy_b97m_v=-834.3153294 energy_blyp_d4=-834.3819782 energy_cam_b3lyp_d4=-834.2203756 energy_hf_d4=-830.2491739 energy_kappapr2scan50_d4=-833.8255805 energy_lc_omegapbe08_d3_bj=-833.9696896 energy_lrc_omegapbe_d3_bj=-833.8502698 energy_lrc_omegapbeh_d3=-833.7373354 energy_m05_2x_d3=-834.4200369 energy_m06_d4=-834.0663405 energy_m06_2x_d3=-834.1931041 energy_m06_hf_d3=-834.3698926 energy_m06_l_d4=-834.3553941 energy_mn15_d3=-834.0828998 energy_mpw2plyp_d4=-833.9833284 energy_o3lyp_d4=-834.2380362 energy_olyp_d3_bj=-834.3601247 energy_pbe_d4=-833.6356631 energy_pbe0_d3_op=-833.6279779 energy_pbe0_dh_d3_bj=-833.6588438 energy_pbe_qidh_d3_bj=-833.559871 energy_pr2scan50_d4=-833.8424779 energy_pr2scan69_d4=-833.7356041 energy_pb6b95_d3_bj=-835.4576741 energy_pw91_d4=-834.2763136 energy_pwpb95_d4=-834.0566726 energy_r2scan_d4=-834.1164247 energy_r2scan0_d4=-833.9975137 energy_r2scan50_d4=-833.8921353 energy_r2scanh_d4=-834.0670386 energy_rev_dsd_pbep86_d4=-833.2457879 energy_tpss_d4=-834.6135418 energy_tpssh_d4=-834.5184278 energy_omegab97m_2_v=-834.8378656 energy_omegab97m_v=-834.2313412 energy_omegab97x_d4=-834.2815253 energy_omegab97x_2_d3_bj=-832.9558882 energy_omegab97x_v=-834.2238458 energy_omegam06_d3=-834.2931339 energy_omegar2scan_d4=-834.0852004 energy_x3lyp_d4=-834.2241308 pbc="F F F"
H 1.03825030 2.41270658 -0.31076298
C 1.34346255 1.41644526 -0.04171132
C 0.63443760 0.48128811 0.66174484
C -0.70607853 -0.50128707 -0.81176160
C -1.88940595 -0.43086006 0.09993962
C -1.37376204 -0.25148652 1.52917538
O -0.39615313 0.77167373 1.48654249
F -0.22418520 -1.74426498 -0.99122488
C -0.68107459 0.26008655 -2.09321501
F -0.96963650 1.54524637 -1.96883000
F -1.40908696 -0.27041792 -3.07297158
C 1.58698252 -0.66297891 0.96118946
O 2.70340180 -0.42239013 0.12901885
C 2.62150636 0.82691055 -0.43188844
O 3.49823920 1.27360484 -1.10849841
H -2.50139704 -1.33078504 0.00816927
H -2.49590514 0.43463007 -0.16771286
H -2.15226921 0.08367718 2.21017074
H -0.94660017 -1.18347879 1.91325620
H 1.88392919 -0.60465254 2.01338360
H 1.20362629 -1.65911467 0.75226469
21
Properties=species:S:1:pos:R:3 species_id=4-P1 rxn=4 role=P1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-833.3596947 energy_b2gp_plyp_d4=-833.9004949 energy_b2plyp_d4=-834.0378846 energy_b3lyp_d4=-834.5742663 energy_b3pw91_d4=-834.2521213 energy_b97_d3_op=-834.2592297 energy_b97m_v=-834.3561241 energy_blyp_d4=-834.4121072 energy_cam_b3lyp_d4=-834.2661449 energy_hf_d4=-830.2992792 energy_kappapr2scan50_d4=-833.8732418 energy_lc_omegapbe08_d3_bj=-834.0250529 energy_lrc_omegapbe_d3_bj=-833.8983791 energy_lrc_omegapbeh_d3=-833.7847832 energy_m05_2x_d3=-834.4659171 energy_m06_d4=-834.1106067 energy_m06_2x_d3=-834.2391397 energy_m06_hf_d3=-834.4168081 energy_m06_l_d4=-834.3934692 energy_mn15_d3=-834.1268322 energy_mpw2plyp_d4=-834.0269314 energy_o3lyp_d4=-834.274602 energy_olyp_d3_bj=-834.3933419 energy_pbe_d4=-833.6703523 energy_pbe0_d3_op=-833.6713526 energy_pbe0_dh_d3_bj=-833.7065554 energy_pbe_qidh_d3_bj=-833.6099297 energy_pr2scan50_d4=-833.8894596 energy_pr2scan69_d4=-833.7864216 energy_pb6b95_d3_bj=-835.4965077 energy_pw91_d4=-834.3108354 energy_pwpb95_d4=-834.0991508 energy_r2scan_d4=-834.155272 energy_r2scan0_d4=-834.0425026 energy_r2scan50_d4=-833.9420526 energy_r2scanh_d4=-834.1084879 energy_rev_dsd_pbep86_d4=-833.2946101 energy_tpss_d4=-834.645297 energy_tpssh_d4=-834.5540664 energy_omegab97m_2_v=-834.8843979 energy_omegab97m_v=-834.2786113 energy_omegab97x_d4=-834.3314296 energy_omegab97x_2_d3_bj=-833.0031856 energy_omegab97x_v=-834.2737879 energy_omegam06_d3=-834.3415887 energy_omegar2scan_d4=-834.1332208 energy_x3lyp_d4=-834.2632119 pbc="F F F"
H -0.63972060 -1.14781919 1.31437914
C -0.83396461 -0.66003070 0.35480062
C 0.11628804 -1.32621268 -0.66700959
F -0.03911015 -0.72514589 -1.87965844
F -0.19152150 -2.62855450 -0.81106223
C 1.55371526 -1.19146120 -0.24867210
F 1.84044649 -1.98284919 0.79622382
C 2.23130759 0.12593651 -0.21992651
C 1.57781868 1.10626969 0.76407929
O 0.34317997 1.59748760 0.27126376
C -0.75983333 0.83165882 0.38034564
C -1.98435760 1.38434790 -0.26797444
O -2.88761366 0.28757136 -0.34613882
C -2.31421784 -0.87896550 0.00451612
O -2.91273301 -1.90358579 0.04020992
H 3.27186431 -0.02644390 0.07345878
H 2.22046130 0.57117770 -1.21530324
H 1.43910141 0.64425131 1.74601186
H 2.21021930 1.98476418 0.88140631
H -2.45991480 2.18145948 0.30812268
H -1.78121527 1.75624399 -1.27917257
21
Properties=species:S:1:pos:R:3 species_id=4-TS rxn=4 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-833.3061676 energy_b2gp_plyp_d4=-833.8489649 energy_b2plyp_d4=-833.9899994 energy_b3lyp_d4=-834.5317919 energy_b3pw91_d4=-834.2071529 energy_b97_d3_op=-834.2162764 energy_b97m_v=-834.3093752 energy_blyp_d4=-834.3783009 energy_cam_b3lyp_d4=-834.2163135 energy_hf_d4=-830.2414358 energy_kappapr2scan50_d4=-833.8195096 energy_lc_omegapbe08_d3_bj=-833.9658071 energy_lrc_omegapbe_d3_bj=-833.8465758 energy_lrc_omegapbeh_d3=-833.7323332 energy_m05_2x_d3=-834.4156867 energy_m06_d4=-834.0627126 energy_m06_2x_d3=-834.189075 energy_m06_hf_d3=-834.3687563 energy_m06_l_d4=-834.3505639 energy_mn15_d3=-834.0770805 energy_mpw2plyp_d4=-833.9776269 energy_o3lyp_d4=-834.2339386 energy_olyp_d3_bj=-834.3558868 energy_pbe_d4=-833.6316517 energy_pbe0_d3_op=-833.6235407 energy_pbe0_dh_d3_bj=-833.6533744 energy_pbe_qidh_d3_bj=-833.553469 energy_pr2scan50_d4=-833.8364244 energy_pr2scan69_d4=-833.7292532 energy_pb6b95_d3_bj=-835.4520156 energy_pw91_d4=-834.2725299 energy_pwpb95_d4=-834.0499317 energy_r2scan_d4=-834.1113302 energy_r2scan0_d4=-833.9922749 energy_r2scan50_d4=-833.8867229 energy_r2scanh_d4=-834.0618867 energy_rev_dsd_pbep86_d4=-833.2395116 energy_tpss_d4=-834.608842 energy_tpssh_d4=-834.5135289 energy_omegab97m_2_v=-834.8314288 energy_omegab97m_v=-834.2266072 energy_omegab97x_d4=-834.2783152 energy_omegab97x_2_d3_bj=-832.9496125 energy_omegab97x_v=-834.2191683 energy_omegam06_d3=-834.2895688 energy_omegar2scan_d4=-834.0812224 energy_x3lyp_d4=-834.2199088 pbc="F F F"
H 0.33704320 -1.06645510 -1.65793239
C 0.81751548 -0.71550770 -0.75780039
C -0.80147038 -1.68628449 0.41772633
F -0.26383014 -2.13247510 1.54743284
F -1.23483108 -2.73319850 -0.29895501
C -1.75428036 -0.58780744 0.59064280
F -2.70438663 -0.77416397 1.52144429
C -2.00633393 0.50306893 -0.38453945
C -1.14460971 1.75464698 -0.18733191
O 0.18408467 1.63954204 -0.69542424
C 0.91187553 0.57103752 -0.32947930
C 2.01131005 0.68819476 0.67579289
O 2.62031806 -0.59030143 0.68343806
C 1.98549386 -1.43183410 -0.18188571
O 2.36448770 -2.54095685 -0.38794266
H -3.05034442 0.80315878 -0.27489222
H -1.88045759 0.14722544 -1.41135382
H -1.10701799 2.01963382 0.87389693
H -1.57506770 2.58822539 -0.73969301
H 1.64148095 0.92028663 1.68014647
H 2.74696705 1.44549255 0.39183450
19
Properties=species:S:1:pos:R:3 species_id=5-P1 rxn=5 role=P1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-439.5422128 energy_b2gp_plyp_d4=-439.8872404 energy_b2plyp_d4=-439.9704766 energy_b3lyp_d4=-440.3316791 energy_b3pw91_d4=-440.1532783 energy_b97_d3_op=-440.1565492 energy_b97m_v=-440.2719503 energy_blyp_d4=-440.1742318 energy_cam_b3lyp_d4=-440.0910219 energy_hf_d4=-437.6552082 energy_kappapr2scan50_d4=-439.8982623 energy_lc_omegapbe08_d3_bj=-439.9994078 energy_lrc_omegapbe_d3_bj=-439.9315655 energy_lrc_omegapbeh_d3=-439.8692978 energy_m05_2x_d3=-440.2534256 energy_m06_d4=-439.9991173 energy_m06_2x_d3=-440.1175721 energy_m06_hf_d3=-440.2392554 energy_m06_l_d4=-440.2361327 energy_mn15_d3=-440.0129553 energy_mpw2plyp_d4=-439.9618953 energy_o3lyp_d4=-440.1570162 energy_olyp_d3_bj=-440.2317862 energy_pbe_d4=-439.7646077 energy_pbe0_d3_op=-439.7876621 energy_pbe0_dh_d3_bj=-439.8231062 energy_pbe_qidh_d3_bj=-439.7484132 energy_pr2scan50_d4=-439.9149012 energy_pr2scan69_d4=-439.8465629 energy_pb6b95_d3_bj=-440.8520448 energy_pw91_d4=-440.1425081 energy_pwpb95_d4=-440.0044979 energy_r2scan_d4=-440.0571835 energy_r2scan0_d4=-440.0052089 energy_r2scan50_d4=-439.9602289 energy_r2scanh_d4=-440.0354357 energy_rev_dsd_pbep86_d4=-439.5325381 energy_tpss_d4=-440.3825178 energy_tpssh_d4=-440.3338938 energy_omegab97m_2_v=-440.5150989 energy_omegab97m_v=-440.1183624 energy_omegab97x_d4=-440.17774 energy_omegab97x_2_d3_bj=-439.3231252 energy_omegab97x_v=-440.1614325 energy_omegam06_d3=-440.1769121 energy_omegar2scan_d4=-440.0590677 energy_x3lyp_d4=-440.1235497 pbc="F F F"
O -0.35932774 -1.24321563 2.06065640
C -0.68008339 -0.82949254 0.98199391
C 0.25717715 -0.73776248 -0.22872595
C 1.66995236 -0.23201815 0.20798092
C 2.58139079 -0.31086270 -0.93445827
N 3.27141794 -0.36569668 -1.84921340
C 1.63683047 1.14113537 0.78780350
C -0.48192426 0.12330073 -1.18316848
C -1.80449883 0.56985294 -0.65235490
C -2.04424132 -0.29661230 0.58998495
H 0.39691108 -1.75946240 -0.61270066
H 2.02001239 -0.94040095 0.96629626
H 1.26711433 1.27258515 1.79431312
H 1.89761244 2.00395743 0.19358368
H -0.07492350 0.44306549 -2.13154757
H -1.77353558 1.63332442 -0.37967413
H -2.60253121 0.47412326 -1.39271203
H -2.50848987 0.21689726 1.42999717
H -2.66886326 -1.16271824 0.35194548
7
Properties=species:S:1:pos:R:3 species_id=5-R1 rxn=5 role=R1 multiplicity=singlet spin_multiplicity=1 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-170.6081426 energy_b2gp_plyp_d4=-170.7456366 energy_b2plyp_d4=-170.7801413 energy_b3lyp_d4=-170.9192566 energy_b3pw91_d4=-170.8406199 energy_b97_d3_op=-170.8480233 energy_b97m_v=-170.8970481 energy_blyp_d4=-170.8657612 energy_cam_b3lyp_d4=-170.8199332 energy_hf_d4=-169.8548945 energy_kappapr2scan50_d4=-170.7408628 energy_lc_omegapbe08_d3_bj=-170.7648539 energy_lrc_omegapbe_d3_bj=-170.7486361 energy_lrc_omegapbeh_d3=-170.7227056 energy_m05_2x_d3=-170.886596 energy_m06_d4=-170.7845657 energy_m06_2x_d3=-170.8362145 energy_m06_hf_d3=-170.885763 energy_m06_l_d4=-170.8827778 energy_mn15_d3=-170.7866653 energy_mpw2plyp_d4=-170.7753196 energy_o3lyp_d4=-170.8519002 energy_olyp_d3_bj=-170.8765139 energy_pbe_d4=-170.693783 energy_pbe0_d3_op=-170.6956851 energy_pbe0_dh_d3_bj=-170.7048858 energy_pbe_qidh_d3_bj=-170.6797536 energy_pr2scan50_d4=-170.7478695 energy_pr2scan69_d4=-170.7232148 energy_pb6b95_d3_bj=-171.1241591 energy_pw91_d4=-170.841761 energy_pwpb95_d4=-170.7918031 energy_r2scan_d4=-170.8025514 energy_r2scan0_d4=-170.7767665 energy_r2scan50_d4=-170.7537492 energy_r2scanh_d4=-170.7918746 energy_rev_dsd_pbep86_d4=-170.6043048 energy_tpss_d4=-170.9380425 energy_tpssh_d4=-170.9158312 energy_omegab97m_2_v=-170.9935001 energy_omegab97m_v=-170.8373892 energy_omegab97x_d4=-170.8519164 energy_omegab97x_2_d3_bj=-170.5261853 energy_omegab97x_v=-170.846299 energy_omegam06_d3=-170.8597256 energy_omegar2scan_d4=-170.7964839 energy_x3lyp_d4=-170.8376667 pbc="F F F"
C 0.31240865 0.37001467 0.00339745
C -0.32210226 -0.29238930 -0.95480233
C 0.15609993 0.05486927 1.38947095
N 0.04244353 -0.18456360 2.50720992
H 0.98514583 1.18860188 -0.22129262
H -0.17973890 -0.02627519 -1.99352560
H -0.99425779 -1.11025573 -0.73045678
12
Properties=species:S:1:pos:R:3 species_id=5-R2 rxn=5 role=R2 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-268.8896164 energy_b2gp_plyp_d4=-269.0964157 energy_b2plyp_d4=-269.1494888 energy_b3lyp_d4=-269.3797148 energy_b3pw91_d4=-269.2723702 energy_b97_d3_op=-269.2716695 energy_b97m_v=-269.3412454 energy_blyp_d4=-269.2848027 energy_cam_b3lyp_d4=-269.2304552 energy_hf_d4=-267.7583173 energy_kappapr2scan50_d4=-269.1071537 energy_lc_omegapbe08_d3_bj=-269.1736071 energy_lrc_omegapbe_d3_bj=-269.1323915 energy_lrc_omegapbeh_d3=-269.0952828 energy_m05_2x_d3=-269.3228271 energy_m06_d4=-269.1727029 energy_m06_2x_d3=-269.236697 energy_m06_hf_d3=-269.3037085 energy_m06_l_d4=-269.3218945 energy_mn15_d3=-269.1789221 energy_mpw2plyp_d4=-269.1453492 energy_o3lyp_d4=-269.2766963 energy_olyp_d3_bj=-269.3207235 energy_pbe_d4=-269.0373167 energy_pbe0_d3_op=-269.048716 energy_pbe0_dh_d3_bj=-269.0656923 energy_pbe_qidh_d3_bj=-269.0152945 energy_pr2scan50_d4=-269.1187387 energy_pr2scan69_d4=-269.0711091 energy_pb6b95_d3_bj=-269.6967854 energy_pw91_d4=-269.2678298 energy_pwpb95_d4=-269.1737044 energy_r2scan_d4=-269.2149278 energy_r2scan0_d4=-269.1831238 energy_r2scan50_d4=-269.1576274 energy_r2scanh_d4=-269.2013343 energy_rev_dsd_pbep86_d4=-268.8778101 energy_tpss_d4=-269.4148724 energy_tpssh_d4=-269.3841488 energy_omegab97m_2_v=-269.4766928 energy_omegab97m_v=-269.238269 energy_omegab97x_d4=-269.2801658 energy_omegab97x_2_d3_bj=-268.7461598 energy_omegab97x_v=-269.2691422 energy_omegam06_d3=-269.2740514 energy_omegar2scan_d4=-269.2127697 energy_x3lyp_d4=-269.2525663 pbc="F F F"
C 0.79271833 0.74543948 -0.34274463
C -0.20035338 -0.14827431 -1.12714181
C -0.96935662 -0.89528405 -0.07700202
C -0.53839531 -0.53797758 1.19057644
C 0.47367352 0.40199604 1.11450169
O 1.14695979 0.99527499 2.04174109
H 0.64138262 1.81203640 -0.51926149
H 1.83806404 0.51971722 -0.56183210
H 0.33721191 -0.82349016 -1.79893480
H -0.85392953 0.46265025 -1.75626896
H -1.74858417 -1.61032782 -0.28921764
H -0.91939020 -0.92175947 2.12558522
19
Properties=species:S:1:pos:R:3 species_id=5-TS rxn=5 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-439.5092972 energy_b2gp_plyp_d4=-439.8548544 energy_b2plyp_d4=-439.9420662 energy_b3lyp_d4=-440.3089825 energy_b3pw91_d4=-440.1266242 energy_b97_d3_op=-440.1318425 energy_b97m_v=-440.246742 energy_blyp_d4=-440.1603088 energy_cam_b3lyp_d4=-440.0601788 energy_hf_d4=-437.6189339 energy_kappapr2scan50_d4=-439.8636955 energy_lc_omegapbe08_d3_bj=-439.956148 energy_lrc_omegapbe_d3_bj=-439.8956971 energy_lrc_omegapbeh_d3=-439.8363908 energy_m05_2x_d3=-440.2218529 energy_m06_d4=-439.9709697 energy_m06_2x_d3=-440.0846896 energy_m06_hf_d3=-440.2014571 energy_m06_l_d4=-440.2128574 energy_mn15_d3=-439.9851483 energy_mpw2plyp_d4=-439.9321253 energy_o3lyp_d4=-440.1319996 energy_olyp_d3_bj=-440.2123965 energy_pbe_d4=-439.7444502 energy_pbe0_d3_op=-439.757974 energy_pbe0_dh_d3_bj=-439.7888627 energy_pbe_qidh_d3_bj=-439.7101861 energy_pr2scan50_d4=-439.8811296 energy_pr2scan69_d4=-439.8077276 energy_pb6b95_d3_bj=-440.8267336 energy_pw91_d4=-440.1225181 energy_pwpb95_d4=-439.9754055 energy_r2scan_d4=-440.0334615 energy_r2scan0_d4=-439.9745938 energy_r2scan50_d4=-439.9239674 energy_r2scanh_d4=-440.0087915 energy_rev_dsd_pbep86_d4=-439.4958852 energy_tpss_d4=-440.3641857 energy_tpssh_d4=-440.311505 energy_omegab97m_2_v=-440.4810912 energy_omegab97m_v=-440.0854626 energy_omegab97x_d4=-440.1417412 energy_omegab97x_2_d3_bj=-439.2877773 energy_omegab97x_v=-440.125583 energy_omegam06_d3=-440.1427715 energy_omegar2scan_d4=-440.0246179 energy_x3lyp_d4=-440.1000233 pbc="F F F"
C 0.53954598 1.36789768 -0.46472630
C -0.28052136 0.64561107 -1.54017132
C -1.42353513 0.03118527 -0.79332900
C -1.30920435 0.17630077 0.56882992
C -0.23435440 1.18269483 0.83036835
O -0.03430927 1.75111770 1.87172014
C -0.14470104 -1.26593157 2.82731183
C -0.37047165 -1.55777014 1.40672133
C 0.76791563 -1.79048804 0.58471978
N 1.67755878 -1.91778431 -0.11267329
H 1.52841864 0.92451443 -0.33407429
H 0.67872219 2.43103930 -0.65686566
H -0.64734382 1.32616739 -2.31320307
H 0.30410148 -0.12322759 -2.05391186
H -0.23567333 -0.25540819 3.20436798
H 0.21694459 -2.04799464 3.48372332
H -1.19854631 -2.22038116 1.16411956
H -2.22224615 -0.50273139 -1.29051413
H -2.12730812 0.05478349 1.26635818
19
Properties=species:S:1:pos:R:3 species_id=6-P1 rxn=6 role=P1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-439.5683362 energy_b2gp_plyp_d4=-439.9117348 energy_b2plyp_d4=-439.9972796 energy_b3lyp_d4=-440.3628953 energy_b3pw91_d4=-440.1833468 energy_b97_d3_op=-440.1882289 energy_b97m_v=-440.3068932 energy_blyp_d4=-440.2074795 energy_cam_b3lyp_d4=-440.1203255 energy_hf_d4=-437.6822998 energy_kappapr2scan50_d4=-439.9223965 energy_lc_omegapbe08_d3_bj=-440.024311 energy_lrc_omegapbe_d3_bj=-439.9591228 energy_lrc_omegapbeh_d3=-439.8984328 energy_m05_2x_d3=-440.2822651 energy_m06_d4=-440.0275839 energy_m06_2x_d3=-440.143755 energy_m06_hf_d3=-440.2618015 energy_m06_l_d4=-440.2684743 energy_mn15_d3=-440.0426128 energy_mpw2plyp_d4=-439.9890299 energy_o3lyp_d4=-440.1890539 energy_olyp_d3_bj=-440.2655748 energy_pbe_d4=-439.7977036 energy_pbe0_d3_op=-439.8178974 energy_pbe0_dh_d3_bj=-439.8503045 energy_pbe_qidh_d3_bj=-439.772384 energy_pr2scan50_d4=-439.9397387 energy_pr2scan69_d4=-439.8661925 energy_pb6b95_d3_bj=-440.8845547 energy_pw91_d4=-440.1757013 energy_pwpb95_d4=-440.0330029 energy_r2scan_d4=-440.0881301 energy_r2scan0_d4=-440.0345741 energy_r2scan50_d4=-439.9888265 energy_r2scanh_d4=-440.0656518 energy_rev_dsd_pbep86_d4=-439.5527543 energy_tpss_d4=-440.4142902 energy_tpssh_d4=-440.3646343 energy_omegab97m_2_v=-440.5423722 energy_omegab97m_v=-440.1465642 energy_omegab97x_d4=-440.2067993 energy_omegab97x_2_d3_bj=-439.3449995 energy_omegab97x_v=-440.1899955 energy_omegam06_d3=-440.2049348 energy_omegar2scan_d4=-440.0863395 energy_x3lyp_d4=-440.1547321 pbc="F F F"
O -3.50328421 0.74419248 0.39958889
C -2.34211706 0.37984112 0.33218069
C -1.20210222 1.21763213 0.07193883
C 0.06254721 0.43932402 0.08827362
C -0.41647329 -1.02712062 -0.04570001
C -1.83176483 -1.04235908 0.53618421
C 1.07597137 0.87983866 -0.96679917
C 2.40031380 0.19609295 -0.89622346
C 2.83536398 -0.50221306 0.21696102
N 3.18218282 -1.09290845 1.15494691
H -1.27460779 2.28911497 -0.06154302
H 0.52902026 0.56932500 1.07786602
H -0.44961308 -1.28868401 -1.10687263
H 0.25889322 -1.72572524 0.44436686
H -2.49864634 -1.76891265 0.07502933
H -1.82073250 -1.24448595 1.61121681
H 0.65691779 0.72712824 -1.96681208
H 1.24718199 1.96180162 -0.88415258
H 3.09104888 0.28821787 -1.72415023
19
Properties=species:S:1:pos:R:3 species_id=6-TS rxn=6 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-439.5017334 energy_b2gp_plyp_d4=-439.8469668 energy_b2plyp_d4=-439.9345764 energy_b3lyp_d4=-440.3027725 energy_b3pw91_d4=-440.1174406 energy_b97_d3_op=-440.1251908 energy_b97m_v=-440.2421734 energy_blyp_d4=-440.1561609 energy_cam_b3lyp_d4=-440.0535286 energy_hf_d4=-437.6141747 energy_kappapr2scan50_d4=-439.8533058 energy_lc_omegapbe08_d3_bj=-439.9455357 energy_lrc_omegapbe_d3_bj=-439.8860779 energy_lrc_omegapbeh_d3=-439.8254256 energy_m05_2x_d3=-440.2146346 energy_m06_d4=-439.9663776 energy_m06_2x_d3=-440.0792198 energy_m06_hf_d3=-440.1950264 energy_m06_l_d4=-440.2101966 energy_mn15_d3=-439.9772246 energy_mpw2plyp_d4=-439.9251671 energy_o3lyp_d4=-440.1273403 energy_olyp_d3_bj=-440.2037753 energy_pbe_d4=-439.7375534 energy_pbe0_d3_op=-439.7490093 energy_pbe0_dh_d3_bj=-439.7772099 energy_pbe_qidh_d3_bj=-439.6996391 energy_pr2scan50_d4=-439.8711028 energy_pr2scan69_d4=-439.7971659 energy_pb6b95_d3_bj=-440.8213256 energy_pw91_d4=-440.1161357 energy_pwpb95_d4=-439.9681592 energy_r2scan_d4=-440.0236732 energy_r2scan0_d4=-439.9640379 energy_r2scan50_d4=-439.9134596 energy_r2scanh_d4=-439.9985458 energy_rev_dsd_pbep86_d4=-439.4872891 energy_tpss_d4=-440.3579665 energy_tpssh_d4=-440.3042147 energy_omegab97m_2_v=-440.4741242 energy_omegab97m_v=-440.0787807 energy_omegab97x_d4=-440.1371711 energy_omegab97x_2_d3_bj=-439.2793701 energy_omegab97x_v=-440.118313 energy_omegam06_d3=-440.1379567 energy_omegar2scan_d4=-440.0143247 energy_x3lyp_d4=-440.0938964 pbc="F F F"
C 0.17944374 2.09896556 -0.66312289
C 0.78275351 0.67932128 -0.77670685
C 0.38418119 0.03148503 0.52115893
C -0.90198708 0.65241792 0.91530986
C -1.04227418 1.91347597 0.23820628
O -1.99181785 2.67725872 0.31467743
C -0.47507313 -2.38333787 -0.11701867
C -1.77781434 -2.16947205 -0.32897388
C -2.73628767 -2.26375482 0.72194421
N -3.50572215 -2.32858999 1.57415114
H 0.87082132 2.78708930 -0.16814861
H -0.09864961 2.53838313 -1.61975499
H 0.30388281 0.16754177 -1.61940876
H 1.85792558 0.66906124 -0.94669776
H 0.22968221 -2.34148741 -0.93534163
H -0.10512267 -2.70375220 0.84723467
H -2.16012488 -1.89466083 -1.30381484
H -1.65993150 0.22770334 1.55843605
H 1.14064898 -0.12495899 1.28764936
28
Properties=species:S:1:pos:R:3 species_id=7-P1 rxn=7 role=P1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-615.2461131 energy_b2gp_plyp_d4=-615.7230629 energy_b2plyp_d4=-615.8408865 energy_b3lyp_d4=-616.3595035 energy_b3pw91_d4=-616.1131905 energy_b97_d3_op=-616.1107657 energy_b97m_v=-616.2774045 energy_blyp_d4=-616.1281642 energy_cam_b3lyp_d4=-616.0169212 energy_hf_d4=-612.5833307 energy_kappapr2scan50_d4=-615.7422052 energy_lc_omegapbe08_d3_bj=-615.893276 energy_lrc_omegapbe_d3_bj=-615.792321 energy_lrc_omegapbeh_d3=-615.709204 energy_m05_2x_d3=-616.2464029 energy_m06_d4=-615.8859034 energy_m06_2x_d3=-616.0478272 energy_m06_hf_d3=-616.2248443 energy_m06_l_d4=-616.2150886 energy_mn15_d3=-615.9180977 energy_mpw2plyp_d4=-615.8299106 energy_o3lyp_d4=-616.1070707 energy_olyp_d3_bj=-616.2172196 energy_pbe_d4=-615.5616515 energy_pbe0_d3_op=-615.5946289 energy_pbe0_dh_d3_bj=-615.6494365 energy_pbe_qidh_d3_bj=-615.5369088 energy_pr2scan50_d4=-615.7664644 energy_pr2scan69_d4=-615.6652786 energy_pb6b95_d3_bj=-617.0847041 energy_pw91_d4=-616.0926567 energy_pwpb95_d4=-615.893978 energy_r2scan_d4=-615.9698416 energy_r2scan0_d4=-615.899722 energy_r2scan50_d4=-615.8406973 energy_r2scanh_d4=-615.9402755 energy_rev_dsd_pbep86_d4=-615.2224315 energy_tpss_d4=-616.4306148 energy_tpssh_d4=-616.3632077 energy_omegab97m_2_v=-616.6045719 energy_omegab97m_v=-616.0433543 energy_omegab97x_d4=-616.1347452 energy_omegab97x_2_d3_bj=-614.9177007 energy_omegab97x_v=-616.1143391 energy_omegam06_d3=-616.1276232 energy_omegar2scan_d4=-615.9725654 energy_x3lyp_d4=-616.0653784 pbc="F F F"
C 4.10577626 1.15619633 0.28007176
C 3.39009645 0.03229078 -0.43511567
C 1.96080222 -0.19474586 -0.15362999
C 1.22463977 0.59630439 0.76810025
C -0.09134907 0.38230841 0.98318644
C -0.88001915 -0.65620987 0.24608175
O -1.60954492 -1.46123722 1.17492272
C -2.99379869 -1.13228168 1.18055519
C -3.13664455 0.14621057 0.37129538
C -2.00284063 0.01549347 -0.64096651
C -1.59279685 1.25210323 -1.33412801
C -0.00726608 -1.52620326 -0.59568318
C 1.29957358 -1.27818246 -0.80112977
O 3.98415584 -0.66955306 -1.23075561
H 3.62947521 2.11648380 0.07202393
H 5.13846041 1.18355734 -0.05805126
H 4.08266733 1.00475332 1.36129905
H 1.72785861 1.37700280 1.32384473
H -0.63175963 0.97750721 1.70947011
H -3.55765939 -1.95279952 0.72371163
H -3.32311654 -1.02550254 2.21548702
H -2.98498237 1.02955825 0.99621949
H -4.11169227 0.23500098 -0.10640702
H -2.27820448 -0.74454738 -1.38102179
H -0.98888553 1.20222893 -2.22960801
H -1.75016938 2.21955013 -0.87595760
H -0.49462927 -2.37436868 -1.06236526
H 1.89205311 -1.91081839 -1.44864976
28
Properties=species:S:1:pos:R:3 species_id=7-R1 rxn=7 role=R1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-615.2185463 energy_b2gp_plyp_d4=-615.7011086 energy_b2plyp_d4=-615.8220374 energy_b3lyp_d4=-616.345391 energy_b3pw91_d4=-616.0904584 energy_b97_d3_op=-616.0927549 energy_b97m_v=-616.2588088 energy_blyp_d4=-616.1224738 energy_cam_b3lyp_d4=-615.9969689 energy_hf_d4=-612.5437666 energy_kappapr2scan50_d4=-615.7139615 energy_lc_omegapbe08_d3_bj=-615.8536473 energy_lrc_omegapbe_d3_bj=-615.7625147 energy_lrc_omegapbeh_d3=-615.6786418 energy_m05_2x_d3=-616.2224047 energy_m06_d4=-615.865919 energy_m06_2x_d3=-616.0260669 energy_m06_hf_d3=-616.1954852 energy_m06_l_d4=-616.202802 energy_mn15_d3=-615.890366 energy_mpw2plyp_d4=-615.8107378 energy_o3lyp_d4=-616.0925062 energy_olyp_d3_bj=-616.2010343 energy_pbe_d4=-615.5478935 energy_pbe0_d3_op=-615.5701712 energy_pbe0_dh_d3_bj=-615.6170535 energy_pbe_qidh_d3_bj=-615.5054538 energy_pr2scan50_d4=-615.7393659 energy_pr2scan69_d4=-615.6370005 energy_pb6b95_d3_bj=-617.0683343 energy_pw91_d4=-616.0798581 energy_pwpb95_d4=-615.8730632 energy_r2scan_d4=-615.948474 energy_r2scan0_d4=-615.8712684 energy_r2scan50_d4=-615.8059834 energy_r2scanh_d4=-615.9159945 energy_rev_dsd_pbep86_d4=-615.1978385 energy_tpss_d4=-616.4152631 energy_tpssh_d4=-616.3437701 energy_omegab97m_2_v=-616.5779497 energy_omegab97m_v=-616.0187883 energy_omegab97x_d4=-616.1112661 energy_omegab97x_2_d3_bj=-614.8918674 energy_omegab97x_v=-616.0868281 energy_omegam06_d3=-616.1079489 energy_omegar2scan_d4=-615.9428422 energy_x3lyp_d4=-616.0511475 pbc="F F F"
C 5.25764586 -0.07653839 0.62120188
C 4.13260763 -0.46609156 0.04347435
C 3.54033189 0.17091882 -1.17642378
C 2.15651439 0.74593315 -0.93583717
O 1.27908563 -0.32890569 -0.62633468
C -0.00457813 -0.06895218 -0.34726229
C -0.80170844 -1.24690885 -0.04082007
C -2.10498115 -1.14199557 0.25745914
C -2.75710404 0.15719529 0.28195007
C -4.13430465 0.34257850 0.59009040
C -5.00233748 -0.85365896 0.91650497
O -4.61825385 1.48973396 0.58913971
C -1.92166801 1.34391263 -0.03579641
C -0.60803651 1.21136909 -0.33331344
H 5.84179803 0.74921308 0.22862941
H 5.63974387 -0.57060001 1.50545930
H 3.57541069 -1.29742700 0.46431462
H 4.18477295 0.98048555 -1.52685568
H 3.46921835 -0.56225993 -1.98529873
H 1.79423461 1.26231345 -1.83007373
H 2.17396494 1.45428833 -0.10178504
H -0.30079748 -2.20646329 -0.06400260
H -2.68010444 -2.02930451 0.48260591
H -4.63102519 -1.39214061 1.79227567
H -6.01082467 -0.50218498 1.12158393
H -5.03765461 -1.56263321 0.08527533
H -2.40952314 2.30623007 -0.01735038
H -0.02232705 2.09179282 -0.56091071
28
Properties=species:S:1:pos:R:3 species_id=7-TS rxn=7 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-615.2082329 energy_b2gp_plyp_d4=-615.6912554 energy_b2plyp_d4=-615.8134129 energy_b3lyp_d4=-616.3374763 energy_b3pw91_d4=-616.0860727 energy_b97_d3_op=-616.0869539 energy_b97m_v=-616.2527091 energy_blyp_d4=-616.118193 energy_cam_b3lyp_d4=-615.9833816 energy_hf_d4=-612.5276766 energy_kappapr2scan50_d4=-615.7052665 energy_lc_omegapbe08_d3_bj=-615.8418644 energy_lrc_omegapbe_d3_bj=-615.7520493 energy_lrc_omegapbeh_d3=-615.6709115 energy_m05_2x_d3=-616.2132222 energy_m06_d4=-615.8557033 energy_m06_2x_d3=-616.0132817 energy_m06_hf_d3=-616.1896288 energy_m06_l_d4=-616.1929961 energy_mn15_d3=-615.8872299 energy_mpw2plyp_d4=-615.8003722 energy_o3lyp_d4=-616.0835389 energy_olyp_d3_bj=-616.2006653 energy_pbe_d4=-615.5448409 energy_pbe0_d3_op=-615.5636405 energy_pbe0_dh_d3_bj=-615.6119355 energy_pbe_qidh_d3_bj=-615.4969605 energy_pr2scan50_d4=-615.7307942 energy_pr2scan69_d4=-615.6269912 energy_pb6b95_d3_bj=-617.0591743 energy_pw91_d4=-616.0763179 energy_pwpb95_d4=-615.8645581 energy_r2scan_d4=-615.9446863 energy_r2scan0_d4=-615.8633289 energy_r2scan50_d4=-615.794954 energy_r2scanh_d4=-615.9104184 energy_rev_dsd_pbep86_d4=-615.1877643 energy_tpss_d4=-616.4133517 energy_tpssh_d4=-616.3400897 energy_omegab97m_2_v=-616.5683294 energy_omegab97m_v=-616.0058252 energy_omegab97x_d4=-616.0946179 energy_omegab97x_2_d3_bj=-614.8814225 energy_omegab97x_v=-616.0736234 energy_omegam06_d3=-616.0906477 energy_omegar2scan_d4=-615.9307907 energy_x3lyp_d4=-616.0423569 pbc="F F F"
C 0.88207310 0.44699366 -1.56067776
C 0.94563017 -0.75542875 -0.96662746
C 0.65680134 -0.90698250 0.44503314
C 0.50131075 0.32814947 1.23361426
C 0.45851021 1.53084954 0.62113355
C 0.59640211 1.65102402 -0.79148430
C 0.47291302 2.96761297 -1.40062384
C 0.63045134 3.09495056 -2.90048153
O 0.24064966 3.95770599 -0.71788882
C -1.55327970 -1.64550198 0.59812762
C -2.22707268 -0.62527840 1.19350509
O 1.14897388 -2.02713721 1.03290892
C 0.28530447 -2.56963679 2.01256285
C -1.06763006 -2.85194989 1.35237616
H 1.06144978 0.52694781 -2.62401412
H 1.18201435 -1.65174709 -1.52654104
H 0.43062344 0.25530113 2.31023426
H 0.31331678 2.44019950 1.18834888
H -0.09195703 2.46721745 -3.42748195
H 0.47660767 4.13402114 -3.18071216
H 1.62831322 2.78160870 -3.21665445
H -1.57764018 -1.71205412 -0.48305963
H -2.62815404 0.19690267 0.61772587
H -2.35499657 -0.58430368 2.26933779
H 0.15980004 -1.87548110 2.84993736
H 0.76307512 -3.47497114 2.38321869
H -0.95782560 -3.70110016 0.67707115
H -1.78014962 -3.13439179 2.13081749
15
Properties=species:S:1:pos:R:3 species_id=8-P1 rxn=8 role=P1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-1114.510231 energy_b2gp_plyp_d4=-1115.239592 energy_b2plyp_d4=-1115.367439 energy_b3lyp_d4=-1115.841466 energy_b3pw91_d4=-1115.658882 energy_b97_d3_op=-1115.579375 energy_b97m_v=-1115.506511 energy_blyp_d4=-1115.704389 energy_cam_b3lyp_d4=-1115.707931 energy_hf_d4=-1113.096688 energy_kappapr2scan50_d4=-1115.277211 energy_lc_omegapbe08_d3_bj=-1115.385761 energy_lrc_omegapbe_d3_bj=-1115.305394 energy_lrc_omegapbeh_d3=-1115.304381 energy_m05_2x_d3=-1115.737295 energy_m06_d4=-1115.576656 energy_m06_2x_d3=-1115.650732 energy_m06_hf_d3=-1115.78137 energy_m06_l_d4=-1115.714137 energy_mn15_d3=-1115.58838 energy_mpw2plyp_d4=-1115.388571 energy_o3lyp_d4=-1115.720488 energy_olyp_d3_bj=-1115.807177 energy_pbe_d4=-1115.154421 energy_pbe0_d3_op=-1115.248495 energy_pbe0_dh_d3_bj=-1115.248402 energy_pbe_qidh_d3_bj=-1115.07694 energy_pr2scan50_d4=-1115.330211 energy_pr2scan69_d4=-1115.171745 energy_pb6b95_d3_bj=-1116.727687 energy_pw91_d4=-1115.687876 energy_pwpb95_d4=-1115.543353 energy_r2scan_d4=-1115.612841 energy_r2scan0_d4=-1115.589102 energy_r2scan50_d4=-1115.570651 energy_r2scanh_d4=-1115.602627 energy_rev_dsd_pbep86_d4=-1114.773665 energy_tpss_d4=-1115.83991 energy_tpssh_d4=-1115.812237 energy_omegab97m_2_v=-1116.01473 energy_omegab97m_v=-1115.592453 energy_omegab97x_d4=-1115.698899 energy_omegab97x_2_d3_bj=-1114.298259 energy_omegab97x_v=-1115.55821 energy_omegam06_d3=-1115.697746 energy_omegar2scan_d4=-1115.588273 energy_x3lyp_d4=-1115.636057 pbc="F F F"
C 2.14151967 -0.08949916 -0.08639033
C 0.77017783 -0.47989125 -0.49139143
C -0.40960623 -0.12251252 0.34590947
C -0.58522681 1.37769345 0.43399953
Cl -0.62859928 2.29409655 -1.01766635
Cl -1.47764996 2.02438652 1.75137624
C -1.69234223 -0.81356301 -0.13555096
H 2.31907907 0.98219726 -0.25548577
H 2.30791017 -0.26392257 0.98115421
H 2.89969714 -0.63560263 -0.64786527
H 0.59337692 -0.87363552 -1.48474334
H -0.21449412 -0.43369448 1.38053876
H -1.55800710 -1.89572797 -0.12178331
H -2.53800462 -0.56123423 0.50448480
H -1.92793044 -0.50909045 -1.15678625
12
Properties=species:S:1:pos:R:3 species_id=8-R1 rxn=8 role=R1 multiplicity=singlet spin_multiplicity=1 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-156.9981848 energy_b2gp_plyp_d4=-157.1217453 energy_b2plyp_d4=-157.1521947 energy_b3lyp_d4=-157.3130674 energy_b3pw91_d4=-157.2474007 energy_b97_d3_op=-157.2416246 energy_b97m_v=-157.2938025 energy_blyp_d4=-157.2174697 energy_cam_b3lyp_d4=-157.2013389 energy_hf_d4=-156.2040774 energy_kappapr2scan50_d4=-157.1380463 energy_lc_omegapbe08_d3_bj=-157.189965 energy_lrc_omegapbe_d3_bj=-157.1542514 energy_lrc_omegapbeh_d3=-157.1291803 energy_m05_2x_d3=-157.2677168 energy_m06_d4=-157.164049 energy_m06_2x_d3=-157.2103118 energy_m06_hf_d3=-157.2699646 energy_m06_l_d4=-157.269091 energy_mn15_d3=-157.1672961 energy_mpw2plyp_d4=-157.1491783 energy_o3lyp_d4=-157.2410618 energy_olyp_d3_bj=-157.2609143 energy_pbe_d4=-157.0702475 energy_pbe0_d3_op=-157.0919912 energy_pbe0_dh_d3_bj=-157.1118162 energy_pbe_qidh_d3_bj=-157.081669 energy_pr2scan50_d4=-157.1451986 energy_pr2scan69_d4=-157.1225076 energy_pb6b95_d3_bj=-157.4947221 energy_pw91_d4=-157.2188533 energy_pwpb95_d4=-157.1662722 energy_r2scan_d4=-157.1874946 energy_r2scan0_d4=-157.1741686 energy_r2scan50_d4=-157.1634556 energy_r2scanh_d4=-157.1818059 energy_rev_dsd_pbep86_d4=-156.9923214 energy_tpss_d4=-157.3266777 energy_tpssh_d4=-157.3114263 energy_omegab97m_2_v=-157.362804 energy_omegab97m_v=-157.1914042 energy_omegab97x_d4=-157.2449294 energy_omegab97x_2_d3_bj=-156.8748963 energy_omegab97x_v=-157.2389007 energy_omegam06_d3=-157.2330431 energy_omegar2scan_d4=-157.2025539 energy_x3lyp_d4=-157.2217608 pbc="F F F"
C -0.31939224 -1.44472070 -0.68790752
C 0.80433607 -0.50541283 -0.38113653
C 0.73710283 0.67191606 0.22965828
C -0.47940065 1.35840221 0.76635888
H -0.14727426 -2.41541897 -0.21559596
H -1.28653647 -1.07501436 -0.35058499
H -0.38515900 -1.62511747 -1.76405803
H 1.78549178 -0.84265659 -0.70363382
H 1.66796725 1.21573810 0.36436903
H -1.39302321 0.78592065 0.61337869
H -0.37377359 1.54259952 1.83868530
H -0.61033752 2.33376638 0.29046668
3
Properties=species:S:1:pos:R:3 species_id=8-R2 rxn=8 role=R2 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-957.456765 energy_b2gp_plyp_d4=-958.0626323 energy_b2plyp_d4=-958.1613577 energy_b3lyp_d4=-958.4753379 energy_b3pw91_d4=-958.3536558 energy_b97_d3_op=-958.2813653 energy_b97m_v=-958.1572502 energy_blyp_d4=-958.437919 energy_cam_b3lyp_d4=-958.4500673 energy_hf_d4=-956.8365228 energy_kappapr2scan50_d4=-958.0790377 energy_lc_omegapbe08_d3_bj=-958.1275423 energy_lrc_omegapbe_d3_bj=-958.0886443 energy_lrc_omegapbeh_d3=-958.1094652 energy_m05_2x_d3=-958.4107669 energy_m06_d4=-958.3559054 energy_m06_2x_d3=-958.3854954 energy_m06_hf_d3=-958.4523293 energy_m06_l_d4=-958.3950598 energy_mn15_d3=-958.355496 energy_mpw2plyp_d4=-958.1849179 energy_o3lyp_d4=-958.4311551 energy_olyp_d3_bj=-958.4891804 energy_pbe_d4=-958.0279142 energy_pbe0_d3_op=-958.0963627 energy_pbe0_dh_d3_bj=-958.0697228 energy_pbe_qidh_d3_bj=-957.9333365 energy_pr2scan50_d4=-958.1254955 energy_pr2scan69_d4=-957.9900819 energy_pb6b95_d3_bj=-959.1817043 energy_pw91_d4=-958.4134397 energy_pwpb95_d4=-958.3235029 energy_r2scan_d4=-958.3667619 energy_r2scan0_d4=-958.3536762 energy_r2scan50_d4=-958.3432777 energy_r2scanh_d4=-958.3611836 energy_rev_dsd_pbep86_d4=-957.7243899 energy_tpss_d4=-958.4608242 energy_tpssh_d4=-958.4465982 energy_omegab97m_2_v=-958.5943445 energy_omegab97m_v=-958.3432772 energy_omegab97x_d4=-958.3960627 energy_omegab97x_2_d3_bj=-957.3665386 energy_omegab97x_v=-958.2589706 energy_omegam06_d3=-958.4113945 energy_omegar2scan_d4=-958.3244509 energy_x3lyp_d4=-958.3602172 pbc="F F F"
C 0.43820808 -0.20199751 0.00000000
Cl -0.84866612 -1.26459244 0.00000000
Cl 0.41045804 1.46658995 0.00000000
15
Properties=species:S:1:pos:R:3 species_id=8-TS rxn=8 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-1114.455657 energy_b2gp_plyp_d4=-1115.186003 energy_b2plyp_d4=-1115.316778 energy_b3lyp_d4=-1115.794485 energy_b3pw91_d4=-1115.606953 energy_b97_d3_op=-1115.530646 energy_b97m_v=-1115.455042 energy_blyp_d4=-1115.664688 energy_cam_b3lyp_d4=-1115.654273 energy_hf_d4=-1113.039977 energy_kappapr2scan50_d4=-1115.219216 energy_lc_omegapbe08_d3_bj=-1115.318922 energy_lrc_omegapbe_d3_bj=-1115.245821 energy_lrc_omegapbeh_d3=-1115.245659 energy_m05_2x_d3=-1115.682096 energy_m06_d4=-1115.525469 energy_m06_2x_d3=-1115.597883 energy_m06_hf_d3=-1115.723961 energy_m06_l_d4=-1115.668484 energy_mn15_d3=-1115.533616 energy_mpw2plyp_d4=-1115.336823 energy_o3lyp_d4=-1115.673294 energy_olyp_d3_bj=-1115.760527 energy_pbe_d4=-1115.107412 energy_pbe0_d3_op=-1115.193739 energy_pbe0_dh_d3_bj=-1115.188289 energy_pbe_qidh_d3_bj=-1115.016264 energy_pr2scan50_d4=-1115.27285 energy_pr2scan69_d4=-1115.111851 energy_pb6b95_d3_bj=-1116.679631 energy_pw91_d4=-1115.641462 energy_pwpb95_d4=-1115.492044 energy_r2scan_d4=-1115.561593 energy_r2scan0_d4=-1115.532511 energy_r2scan50_d4=-1115.509505 energy_r2scanh_d4=-1115.549149 energy_rev_dsd_pbep86_d4=-1114.716766 energy_tpss_d4=-1115.795981 energy_tpssh_d4=-1115.764807 energy_omegab97m_2_v=-1115.959754 energy_omegab97m_v=-1115.537466 energy_omegab97x_d4=-1115.64283 energy_omegab97x_2_d3_bj=-1114.242907 energy_omegab97x_v=-1115.500806 energy_omegam06_d3=-1115.644811 energy_omegar2scan_d4=-1115.52948 energy_x3lyp_d4=-1115.588209 pbc="F F F"
C -0.56484867 -1.28557715 1.26268629
C 0.19197282 -1.13726445 -0.01175461
C 0.08841066 -0.12468088 -0.89852853
C -0.95735435 0.95100277 -0.89075247
C 1.86322015 1.12618726 -0.00317042
Cl 3.04436942 1.71322507 -1.07451431
Cl 1.59950318 1.83918888 1.51545264
H -1.01859377 -2.27799657 1.32480655
H 0.11209456 -1.19501067 2.11790502
H -1.35315776 -0.54340760 1.37550934
H 0.94436039 -1.89443676 -0.20786912
H 0.67115900 -0.20781596 -1.80973086
H -0.60232587 1.83581060 -1.41820561
H -1.85983355 0.60205881 -1.40038010
H -1.23568622 1.25193865 0.11854620
26
Properties=species:S:1:pos:R:3 species_id=9-P1 rxn=9 role=P1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-614.0550225 energy_b2gp_plyp_d4=-614.5361707 energy_b2plyp_d4=-614.6550083 energy_b3lyp_d4=-615.1657437 energy_b3pw91_d4=-614.9252442 energy_b97_d3_op=-614.9230163 energy_b97m_v=-615.0904257 energy_blyp_d4=-614.9484694 energy_cam_b3lyp_d4=-614.8297935 energy_hf_d4=-611.421525 energy_kappapr2scan50_d4=-614.5520592 energy_lc_omegapbe08_d3_bj=-614.7012345 energy_lrc_omegapbe_d3_bj=-614.6093284 energy_lrc_omegapbeh_d3=-614.5261583 energy_m05_2x_d3=-615.0592154 energy_m06_d4=-614.7005389 energy_m06_2x_d3=-614.8630501 energy_m06_hf_d3=-615.0351364 energy_m06_l_d4=-615.0278787 energy_mn15_d3=-614.7363963 energy_mpw2plyp_d4=-614.6435404 energy_o3lyp_d4=-614.9259728 energy_olyp_d3_bj=-615.0381388 energy_pbe_d4=-614.389466 energy_pbe0_d3_op=-614.4151312 energy_pbe0_dh_d3_bj=-614.4655121 energy_pbe_qidh_d3_bj=-614.3515129 energy_pr2scan50_d4=-614.5767251 energy_pr2scan69_d4=-614.4719492 energy_pb6b95_d3_bj=-615.9003647 energy_pw91_d4=-614.9150139 energy_pwpb95_d4=-614.7130306 energy_r2scan_d4=-614.7862445 energy_r2scan0_d4=-614.7141827 energy_r2scan50_d4=-614.6536099 energy_r2scanh_d4=-614.7558507 energy_rev_dsd_pbep86_d4=-614.0335267 energy_tpss_d4=-615.2420977 energy_tpssh_d4=-615.1735365 energy_omegab97m_2_v=-615.4196064 energy_omegab97m_v=-614.8690864 energy_omegab97x_d4=-614.9463346 energy_omegab97x_2_d3_bj=-613.7454125 energy_omegab97x_v=-614.9291478 energy_omegam06_d3=-614.9435495 energy_omegar2scan_d4=-614.7826316 energy_x3lyp_d4=-614.8769245 pbc="F F F"
O -2.45209447 2.67660546 -1.47489150
C -2.09624770 1.70605177 -0.82762755
C -3.00525679 0.68720618 -0.12739733
C -2.12175558 -0.55992736 0.08596200
C -0.69509046 -0.00151857 0.24780953
C -0.34664730 0.27721415 1.71433191
C -0.77364142 1.24279485 -0.56623558
O 0.38784703 1.59414002 -1.14332622
C 1.26650334 0.54866918 -0.90097412
C 0.50162991 -0.67188256 -0.49716277
H 0.07089558 -1.12678513 -1.40668904
C 1.37907261 -1.67314550 0.17025879
C 2.73368357 -1.54883635 0.12870145
C 3.37266843 -0.43234607 -0.45082240
C 2.60518232 0.66639625 -0.91727174
H -3.88911675 0.49615993 -0.73415406
H -3.34719891 1.10603698 0.82323821
H -2.43292465 -1.15818737 0.94248337
H -2.16944745 -1.19590757 -0.80083384
H -0.26258507 -0.66349207 2.26155036
H 0.60420739 0.80537629 1.80181401
H -1.12134278 0.88366951 2.18570959
H 0.91724992 -2.54292836 0.62032888
H 3.34826756 -2.32905506 0.56123395
H 4.45173708 -0.37823463 -0.47337039
H 3.07460460 1.59202604 -1.22256552
26
Properties=species:S:1:pos:R:3 species_id=9-R1 rxn=9 role=R1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-614.038181 energy_b2gp_plyp_d4=-614.5298862 energy_b2plyp_d4=-614.6485589 energy_b3lyp_d4=-615.1597679 energy_b3pw91_d4=-614.9125936 energy_b97_d3_op=-614.9130161 energy_b97m_v=-615.081358 energy_blyp_d4=-614.9461448 energy_cam_b3lyp_d4=-614.8193985 energy_hf_d4=-611.4037545 energy_kappapr2scan50_d4=-614.5390852 energy_lc_omegapbe08_d3_bj=-614.675708 energy_lrc_omegapbe_d3_bj=-614.5896656 energy_lrc_omegapbeh_d3=-614.5066556 energy_m05_2x_d3=-615.0469539 energy_m06_d4=-614.6890221 energy_m06_2x_d3=-614.8539305 energy_m06_hf_d3=-615.0212861 energy_m06_l_d4=-615.0233719 energy_mn15_d3=-614.7183347 energy_mpw2plyp_d4=-614.6368645 energy_o3lyp_d4=-614.9170163 energy_olyp_d3_bj=-615.0272402 energy_pbe_d4=-614.3788858 energy_pbe0_d3_op=-614.4009447 energy_pbe0_dh_d3_bj=-614.4482262 energy_pbe_qidh_d3_bj=-614.3377041 energy_pr2scan50_d4=-614.5647767 energy_pr2scan69_d4=-614.4623983 energy_pb6b95_d3_bj=-615.8905476 energy_pw91_d4=-614.905615 energy_pwpb95_d4=-614.6997727 energy_r2scan_d4=-614.7773849 energy_r2scan0_d4=-614.7011787 energy_r2scan50_d4=-614.6358471 energy_r2scanh_d4=-614.7454003 energy_rev_dsd_pbep86_d4=-614.0253287 energy_tpss_d4=-615.2352081 energy_tpssh_d4=-615.1647902 energy_omegab97m_2_v=-615.4028323 energy_omegab97m_v=-614.8536243 energy_omegab97x_d4=-614.9322888 energy_omegab97x_2_d3_bj=-613.7380321 energy_omegab97x_v=-614.91105 energy_omegam06_d3=-614.9331467 energy_omegar2scan_d4=-614.7665366 energy_x3lyp_d4=-614.8708803 pbc="F F F"
C -0.85465757 -0.26021565 3.68830231
C -1.71903041 0.38210012 2.57618270
C -0.82794343 0.39771796 1.36577336
C 0.08180109 -0.76770174 1.56982879
C 0.12815091 -1.16298004 2.94235769
O 0.85240234 -1.33187230 0.64972371
C 0.52004984 -1.22193242 -0.68226987
C 1.56667413 -1.06586527 -1.57619807
C 1.28708742 -0.96864057 -2.92810684
C -0.02448548 -1.02987031 -3.38015880
C -1.05767037 -1.20346955 -2.47344791
C -0.79315937 -1.30919021 -1.11589851
O 0.78086624 -2.07781882 3.42934985
C -0.26735684 1.67065946 0.83339383
H -1.43560761 -0.83502290 4.40790398
H -0.28966554 0.49257340 4.24566874
H -2.08868933 1.37513986 2.83172212
H -2.58894550 -0.25950257 2.39394528
H 2.57993614 -1.01730760 -1.20057537
H 2.09896755 -0.84176720 -3.63251649
H -0.23816187 -0.95222091 -4.43801049
H -2.08055921 -1.26859107 -2.82120339
H 0.25961265 1.51851636 -0.10997388
H -1.06035301 2.40364803 0.67501256
H 0.45151854 2.11307747 1.54067826
H -1.59018196 -1.47448306 -0.40384773
26
Properties=species:S:1:pos:R:3 species_id=9-TS rxn=9 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-614.0236409 energy_b2gp_plyp_d4=-614.5090764 energy_b2plyp_d4=-614.6312422 energy_b3lyp_d4=-615.1441504 energy_b3pw91_d4=-614.9002402 energy_b97_d3_op=-614.8990206 energy_b97m_v=-615.0658556 energy_blyp_d4=-614.9343548 energy_cam_b3lyp_d4=-614.8002419 energy_hf_d4=-611.3832558 energy_kappapr2scan50_d4=-614.5205878 energy_lc_omegapbe08_d3_bj=-614.6580222 energy_lrc_omegapbe_d3_bj=-614.5745034 energy_lrc_omegapbeh_d3=-614.4924596 energy_m05_2x_d3=-615.0303816 energy_m06_d4=-614.6729473 energy_m06_2x_d3=-614.8343702 energy_m06_hf_d3=-615.0053459 energy_m06_l_d4=-615.0057967 energy_mn15_d3=-614.705483 energy_mpw2plyp_d4=-614.6182073 energy_o3lyp_d4=-614.9033941 energy_olyp_d3_bj=-615.0189396 energy_pbe_d4=-614.3700214 energy_pbe0_d3_op=-614.3868984 energy_pbe0_dh_d3_bj=-614.433921 energy_pbe_qidh_d3_bj=-614.3181127 energy_pr2scan50_d4=-614.5461788 energy_pr2scan69_d4=-614.4368536 energy_pb6b95_d3_bj=-615.8757242 energy_pw91_d4=-614.8960313 energy_pwpb95_d4=-614.6858801 energy_r2scan_d4=-614.7639077 energy_r2scan0_d4=-614.6848603 energy_r2scan50_d4=-614.6178937 energy_r2scanh_d4=-614.7306628 energy_rev_dsd_pbep86_d4=-614.0017056 energy_tpss_d4=-615.2248107 energy_tpssh_d4=-615.1526439 energy_omegab97m_2_v=-615.3884567 energy_omegab97m_v=-614.8366349 energy_omegab97x_d4=-614.9108098 energy_omegab97x_2_d3_bj=-613.7151306 energy_omegab97x_v=-614.8937795 energy_omegam06_d3=-614.9113037 energy_omegar2scan_d4=-614.7488411 energy_x3lyp_d4=-614.8546883 pbc="F F F"
C -1.05561613 -0.91842232 -0.19462792
C -1.00775236 0.29708669 -0.92621508
C -2.20523396 1.04633517 -0.98356311
C -3.33935869 0.60374477 -0.33697636
C -3.35040838 -0.61740656 0.33984219
C -2.18766684 -1.37949704 0.42583085
C 1.09189628 -0.53903862 0.15400098
C 0.65612495 0.86268320 0.29818138
H -4.24640127 1.19278495 -0.38599333
H -4.25502124 -0.96318137 0.82144673
O 0.16945809 -1.50272705 0.05069954
C 2.49422183 -0.67344284 -0.09032316
O 3.13173821 -1.69275482 -0.29718658
C 1.79572640 1.65489640 -0.30913430
H 1.89587940 2.64429543 0.13674865
H 1.63426295 1.79092678 -1.38375879
C 0.07626532 1.33008171 1.60038306
H 0.84925713 1.37077105 2.37692618
H -0.33707367 2.33437661 1.48928806
H -0.71798688 0.67023063 1.95158067
H -0.29042582 0.39303926 -1.73578631
H -2.14702479 -2.29228035 1.00529838
H -2.22956102 1.96139003 -1.56085079
C 3.03917825 0.75912750 -0.09380694
H 3.79824755 0.87202932 -0.86657242
H 3.51501167 0.96340647 0.86945844
6
Properties=species:S:1:pos:R:3 species_id=10-P1 rxn=10 role=P1 multiplicity=doublet spin_multiplicity=2 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-153.0074443 energy_b2gp_plyp_d4=-153.1176676 energy_b2plyp_d4=-153.1463781 energy_b3lyp_d4=-153.2627526 energy_b3pw91_d4=-153.1973282 energy_b97_d3_op=-153.2002667 energy_b97m_v=-153.2252815 energy_blyp_d4=-153.2210713 energy_cam_b3lyp_d4=-153.1878938 energy_hf_d4=-152.3796998 energy_kappapr2scan50_d4=-153.1153292 energy_lc_omegapbe08_d3_bj=-153.1467659 energy_lrc_omegapbe_d3_bj=-153.1252547 energy_lrc_omegapbeh_d3=-153.0992878 energy_m05_2x_d3=-153.2281153 energy_m06_d4=-153.1565431 energy_m06_2x_d3=-153.1844228 energy_m06_hf_d3=-153.2158193 energy_m06_l_d4=-153.2301903 energy_mn15_d3=-153.1500497 energy_mpw2plyp_d4=-153.1427835 energy_o3lyp_d4=-153.2058196 energy_olyp_d3_bj=-153.2243583 energy_pbe_d4=-153.074633 energy_pbe0_d3_op=-153.0755703 energy_pbe0_dh_d3_bj=-153.0811541 energy_pbe_qidh_d3_bj=-153.0613903 energy_pr2scan50_d4=-153.1192055 energy_pr2scan69_d4=-153.0983141 energy_pb6b95_d3_bj=-153.4348688 energy_pw91_d4=-153.2009724 energy_pwpb95_d4=-153.154517 energy_r2scan_d4=-153.1693097 energy_r2scan0_d4=-153.1465489 energy_r2scan50_d4=-153.1262921 energy_r2scanh_d4=-153.1599095 energy_rev_dsd_pbep86_d4=-152.9991793 energy_tpss_d4=-153.2777038 energy_tpssh_d4=-153.258919 energy_omegab97m_2_v=-153.315433 energy_omegab97m_v=-153.1879248 energy_omegab97x_d4=-153.2080364 energy_omegab97x_2_d3_bj=-152.9313971 energy_omegab97x_v=-153.1983896 energy_omegam06_d3=-153.2081643 energy_omegar2scan_d4=-153.1697338 energy_x3lyp_d4=-153.1954163 pbc="F F F"
C 0.10177428 -0.30128135 0.33976749
C -0.53235000 0.81716238 -0.44486635
O -0.28785054 1.17941527 -1.53502289
H 0.51195517 0.11271957 1.26109930
H -0.67686728 -1.01123117 0.61942180
H 0.88333837 -0.79678470 -0.24040036
4
Properties=species:S:1:pos:R:3 species_id=10-P2 rxn=10 role=P2 multiplicity=doublet spin_multiplicity=2 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-39.7794515 energy_b2gp_plyp_d4=-39.81003918 energy_b2plyp_d4=-39.81781527 energy_b3lyp_d4=-39.86390406 energy_b3pw91_d4=-39.84651607 energy_b97_d3_op=-39.84145084 energy_b97m_v=-39.85447743 energy_blyp_d4=-39.83364345 energy_cam_b3lyp_d4=-39.83190792 energy_hf_d4=-39.58365824 energy_kappapr2scan50_d4=-39.81831564 energy_lc_omegapbe08_d3_bj=-39.83434006 energy_lrc_omegapbe_d3_bj=-39.82069947 energy_lrc_omegapbeh_d3=-39.81289945 energy_m05_2x_d3=-39.84486595 energy_m06_d4=-39.82096826 energy_m06_2x_d3=-39.82940305 energy_m06_hf_d3=-39.84338198 energy_m06_l_d4=-39.84992538 energy_mn15_d3=-39.81806407 energy_mpw2plyp_d4=-39.81692017 energy_o3lyp_d4=-39.84434006 energy_olyp_d3_bj=-39.84367601 energy_pbe_d4=-39.79272782 energy_pbe0_d3_op=-39.80261258 energy_pbe0_dh_d3_bj=-39.80791494 energy_pbe_qidh_d3_bj=-39.80027169 energy_pr2scan50_d4=-39.82034956 energy_pr2scan69_d4=-39.81378079 energy_pb6b95_d3_bj=-39.90368535 energy_pw91_d4=-39.83224171 energy_pwpb95_d4=-39.81776209 energy_r2scan_d4=-39.83186973 energy_r2scan0_d4=-39.82966783 energy_r2scan50_d4=-39.82794568 energy_r2scanh_d4=-39.83092645 energy_rev_dsd_pbep86_d4=-39.77772616 energy_tpss_d4=-39.86754769 energy_tpssh_d4=-39.86434151 energy_omegab97m_2_v=-39.86611357 energy_omegab97m_v=-39.8211516 energy_omegab97x_d4=-39.84140858 energy_omegab97x_2_d3_bj=-39.74014659 energy_omegab97x_v=-39.8388047 energy_omegam06_d3=-39.83388094 energy_omegar2scan_d4=-39.83842519 energy_x3lyp_d4=-39.83808923 pbc="F F F"
C -0.00006966 0.00000385 -0.00004319
H 0.28751493 0.88424157 -0.54826622
H 0.28465045 -0.97610065 -0.36240619
H -0.57209571 0.09185523 0.91071659
10
Properties=species:S:1:pos:R:3 species_id=10-R1 rxn=10 role=R1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-192.7978996 energy_b2gp_plyp_d4=-192.936613 energy_b2plyp_d4=-192.9730116 energy_b3lyp_d4=-193.1397958 energy_b3pw91_d4=-193.0611258 energy_b97_d3_op=-193.058393 energy_b97m_v=-193.0977542 energy_blyp_d4=-193.0651968 energy_cam_b3lyp_d4=-193.0345865 energy_hf_d4=-191.985982 energy_kappapr2scan50_d4=-192.9474863 energy_lc_omegapbe08_d3_bj=-193.0005453 energy_lrc_omegapbe_d3_bj=-192.9631534 energy_lrc_omegapbeh_d3=-192.934072 energy_m05_2x_d3=-193.0889131 energy_m06_d4=-192.9911091 energy_m06_2x_d3=-193.0283753 energy_m06_hf_d3=-193.0715631 energy_m06_l_d4=-193.0950074 energy_mn15_d3=-192.9872982 energy_mpw2plyp_d4=-192.9704006 energy_o3lyp_d4=-193.0617096 energy_olyp_d3_bj=-193.0865519 energy_pbe_d4=-192.8861674 energy_pbe0_d3_op=-192.8984955 energy_pbe0_dh_d3_bj=-192.9109151 energy_pbe_qidh_d3_bj=-192.8782846 energy_pr2scan50_d4=-192.9544248 energy_pr2scan69_d4=-192.9243289 energy_pb6b95_d3_bj=-193.3545359 energy_pw91_d4=-193.0517276 energy_pwpb95_d4=-192.9860002 energy_r2scan_d4=-193.0184519 energy_r2scan0_d4=-192.9969004 energy_r2scan50_d4=-192.979443 energy_r2scanh_d4=-193.0092676 energy_rev_dsd_pbep86_d4=-192.7862805 energy_tpss_d4=-193.1600664 energy_tpssh_d4=-193.1392235 energy_omegab97m_2_v=-193.1965986 energy_omegab97m_v=-193.0235948 energy_omegab97x_d4=-193.0668248 energy_omegab97x_2_d3_bj=-192.6799047 energy_omegab97x_v=-193.0549327 energy_omegam06_d3=-193.0570461 energy_omegar2scan_d4=-193.0251044 energy_x3lyp_d4=-193.0474088 pbc="F F F"
C -0.57685493 -1.17309218 0.00284721
C 0.10277502 0.01687657 -0.63290665
O 1.12177186 -0.31090878 -1.39654228
C 0.36081150 1.23715418 0.21941005
H -0.81908161 -1.92941217 -0.74320849
H 0.05923601 -1.63531521 0.76930175
H -1.50107195 -0.83574136 0.47176527
H -0.57656835 1.53955980 0.68602724
H 1.09554054 1.02690018 1.00787610
H 0.73344389 2.06397897 -0.38457222
10
Properties=species:S:1:pos:R:3 species_id=10-TS rxn=10 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-192.7718836 energy_b2gp_plyp_d4=-192.9116766 energy_b2plyp_d4=-192.949703 energy_b3lyp_d4=-193.115412 energy_b3pw91_d4=-193.0335364 energy_b97_d3_op=-193.0341986 energy_b97m_v=-193.068678 energy_blyp_d4=-193.0470189 energy_cam_b3lyp_d4=-193.006115 energy_hf_d4=-191.9378984 energy_kappapr2scan50_d4=-192.9187592 energy_lc_omegapbe08_d3_bj=-192.9653792 energy_lrc_omegapbe_d3_bj=-192.9338597 energy_lrc_omegapbeh_d3=-192.9033764 energy_m05_2x_d3=-193.0630781 energy_m06_d4=-192.9660157 energy_m06_2x_d3=-193.0007555 energy_m06_hf_d3=-193.047 energy_m06_l_d4=-193.0701099 energy_mn15_d3=-192.9593 energy_mpw2plyp_d4=-192.9452118 energy_o3lyp_d4=-193.0361438 energy_olyp_d3_bj=-193.0635367 energy_pbe_d4=-192.8629474 energy_pbe0_d3_op=-192.8682877 energy_pbe0_dh_d3_bj=-192.8781869 energy_pbe_qidh_d3_bj=-192.8469348 energy_pr2scan50_d4=-192.9248866 energy_pr2scan69_d4=-192.894245 energy_pb6b95_d3_bj=-193.3277464 energy_pw91_d4=-193.0288736 energy_pwpb95_d4=-192.9594621 energy_r2scan_d4=-192.9931531 energy_r2scan0_d4=-192.9649993 energy_r2scan50_d4=-192.9404776 energy_r2scanh_d4=-192.9814077 energy_rev_dsd_pbep86_d4=-192.759584 energy_tpss_d4=-193.1388761 energy_tpssh_d4=-193.1149779 energy_omegab97m_2_v=-193.1681075 energy_omegab97m_v=-192.9956432 energy_omegab97x_d4=-193.0368548 energy_omegab97x_2_d3_bj=-192.6565393 energy_omegab97x_v=-193.0246965 energy_omegam06_d3=-193.0282908 energy_omegar2scan_d4=-192.9952092 energy_x3lyp_d4=-193.0222961 pbc="F F F"
C -0.53537392 -1.06146970 0.05130985
C 0.07555455 -0.01931105 -0.87932329
O 1.15861248 -0.12192285 -1.40100508
C 0.38876120 1.50204831 0.49133694
H -0.85175605 -1.88812937 -0.58743989
H 0.19895769 -1.43417303 0.77087050
H -1.40482981 -0.66614184 0.56913822
H -0.64066291 1.70083172 0.76005058
H 1.00893746 1.02653147 1.24089761
H 0.87308833 2.23232636 -0.14078145
13
Properties=species:S:1:pos:R:3 species_id=11-P1 rxn=11 role=P1 multiplicity=doublet spin_multiplicity=2 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-344.4647084 energy_b2gp_plyp_d4=-344.7516195 energy_b2plyp_d4=-344.8195954 energy_b3lyp_d4=-345.0989221 energy_b3pw91_d4=-344.9522421 energy_b97_d3_op=-344.9604146 energy_b97m_v=-345.0584375 energy_blyp_d4=-344.991435 energy_cam_b3lyp_d4=-344.9061693 energy_hf_d4=-343.006934 energy_kappapr2scan50_d4=-344.7445371 energy_lc_omegapbe08_d3_bj=-344.8025173 energy_lrc_omegapbe_d3_bj=-344.7671173 energy_lrc_omegapbeh_d3=-344.720729 energy_m05_2x_d3=-345.038109 energy_m06_d4=-344.8290898 energy_m06_2x_d3=-344.9302432 energy_m06_hf_d3=-345.0246023 energy_m06_l_d4=-345.0209519 energy_mn15_d3=-344.8443749 energy_mpw2plyp_d4=-344.8121225 energy_o3lyp_d4=-344.9656966 energy_olyp_d3_bj=-345.0264081 energy_pbe_d4=-344.6613534 energy_pbe0_d3_op=-344.6683865 energy_pbe0_dh_d3_bj=-344.6909229 energy_pbe_qidh_d3_bj=-344.6321728 energy_pr2scan50_d4=-344.7604417 energy_pr2scan69_d4=-344.7021319 energy_pb6b95_d3_bj=-345.5144397 energy_pw91_d4=-344.9558051 energy_pwpb95_d4=-344.8447398 energy_r2scan_d4=-344.8820277 energy_r2scan0_d4=-344.8357379 energy_r2scan50_d4=-344.7947525 energy_r2scanh_d4=-344.862801 energy_rev_dsd_pbep86_d4=-344.4623476 energy_tpss_d4=-345.1403128 energy_tpssh_d4=-345.0987675 energy_omegab97m_2_v=-345.2404907 energy_omegab97m_v=-344.9364048 energy_omegab97x_d4=-344.9671636 energy_omegab97x_2_d3_bj=-344.3162542 energy_omegab97x_v=-344.9563998 energy_omegam06_d3=-344.9773761 energy_omegar2scan_d4=-344.8660749 energy_x3lyp_d4=-344.9396873 pbc="F F F"
C 0.09097783 1.19860041 -2.25547997
O -0.81080907 1.65707705 -2.85997080
C 0.07037534 0.49997569 -0.94950971
C 1.26373601 0.03346004 -0.41186435
C 1.26004175 -0.62203115 0.80857516
C 0.06460477 -0.80850385 1.48641697
C -1.13030425 -0.34256045 0.95044666
C -1.13181683 0.31205019 -0.26700575
H 2.18556991 0.18973599 -0.95777325
H 2.18693481 -0.98717788 1.23116164
H 0.06133138 -1.32085837 2.44037133
H -2.05902778 -0.49218931 1.48597103
H -2.05161588 0.68242164 -0.70133895
6
Properties=species:S:1:pos:R:3 species_id=11-P2 rxn=11 role=P2 multiplicity=doublet spin_multiplicity=2 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-203.2019152 energy_b2gp_plyp_d4=-203.3518965 energy_b2plyp_d4=-203.3945209 energy_b3lyp_d4=-203.5428401 energy_b3pw91_d4=-203.4584159 energy_b97_d3_op=-203.4629812 energy_b97m_v=-203.5030097 energy_blyp_d4=-203.5107536 energy_cam_b3lyp_d4=-203.4427616 energy_hf_d4=-202.3558921 energy_kappapr2scan50_d4=-203.3455918 energy_lc_omegapbe08_d3_bj=-203.3738519 energy_lrc_omegapbe_d3_bj=-203.3621246 energy_lrc_omegapbeh_d3=-203.3278939 energy_m05_2x_d3=-203.4997253 energy_m06_d4=-203.4081035 energy_m06_2x_d3=-203.4460719 energy_m06_hf_d3=-203.4775807 energy_m06_l_d4=-203.5147128 energy_mn15_d3=-203.3960048 energy_mpw2plyp_d4=-203.3871913 energy_o3lyp_d4=-203.477666 energy_olyp_d3_bj=-203.5132531 energy_pbe_d4=-203.3198829 energy_pbe0_d3_op=-203.302418 energy_pbe0_dh_d3_bj=-203.301003 energy_pbe_qidh_d3_bj=-203.2725257 energy_pr2scan50_d4=-203.350902 energy_pr2scan69_d4=-203.316752 energy_pb6b95_d3_bj=-203.7780361 energy_pw91_d4=-203.4840254 energy_pwpb95_d4=-203.4058677 energy_r2scan_d4=-203.4318506 energy_r2scan0_d4=-203.3888633 energy_r2scan50_d4=-203.3500642 energy_r2scanh_d4=-203.4141329 energy_rev_dsd_pbep86_d4=-203.1916965 energy_tpss_d4=-203.5771196 energy_tpssh_d4=-203.5457241 energy_omegab97m_2_v=-203.6232705 energy_omegab97m_v=-203.4568205 energy_omegab97x_d4=-203.4679137 energy_omegab97x_2_d3_bj=-203.1167766 energy_omegab97x_v=-203.456194 energy_omegam06_d3=-203.4736379 energy_omegar2scan_d4=-203.4130693 energy_x3lyp_d4=-203.4566099 pbc="F F F"
C 0.35923778 -0.49627006 0.74221449
N -0.51934952 0.42518156 0.28023225
N -0.54714525 0.71006363 -0.91912319
N -0.66703520 1.05315405 -1.98878019
H 0.32137020 -0.68902366 1.80010826
H 1.05292099 -1.00310652 0.08534839
19
Properties=species:S:1:pos:R:3 species_id=11-R1 rxn=11 role=R1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-547.6709516 energy_b2gp_plyp_d4=-548.1040605 energy_b2plyp_d4=-548.2155555 energy_b3lyp_d4=-548.6475878 energy_b3pw91_d4=-548.4217494 energy_b97_d3_op=-548.4324498 energy_b97m_v=-548.5749562 energy_blyp_d4=-548.5106256 energy_cam_b3lyp_d4=-548.3540375 energy_hf_d4=-545.3848534 energy_kappapr2scan50_d4=-548.097427 energy_lc_omegapbe08_d3_bj=-548.1883558 energy_lrc_omegapbe_d3_bj=-548.1378576 energy_lrc_omegapbeh_d3=-548.0626922 energy_m05_2x_d3=-548.5452872 energy_m06_d4=-548.2458559 energy_m06_2x_d3=-548.3833263 energy_m06_hf_d3=-548.5066588 energy_m06_l_d4=-548.5480585 energy_mn15_d3=-548.2543655 energy_mpw2plyp_d4=-548.201967 energy_o3lyp_d4=-548.4479468 energy_olyp_d3_bj=-548.5572354 energy_pbe_d4=-547.9980649 energy_pbe0_d3_op=-547.9832873 energy_pbe0_dh_d3_bj=-548.0072857 energy_pbe_qidh_d3_bj=-547.9127092 energy_pr2scan50_d4=-548.1193825 energy_pr2scan69_d4=-548.0224362 energy_pb6b95_d3_bj=-549.2989657 energy_pw91_d4=-548.4558752 energy_pwpb95_d4=-548.2566282 energy_r2scan_d4=-548.3281504 energy_r2scan0_d4=-548.2389996 energy_r2scan50_d4=-548.1634169 energy_r2scanh_d4=-548.2905054 energy_rev_dsd_pbep86_d4=-547.6546826 energy_tpss_d4=-548.7293077 energy_tpssh_d4=-548.6549312 energy_omegab97m_2_v=-548.8725987 energy_omegab97m_v=-548.399398 energy_omegab97x_d4=-548.4423596 energy_omegab97x_2_d3_bj=-547.4318936 energy_omegab97x_v=-548.4207771 energy_omegam06_d3=-548.4551706 energy_omegar2scan_d4=-548.2881199 energy_x3lyp_d4=-548.402295 pbc="F F F"
O -1.64133372 -1.62313342 -0.74227065
C -1.20447598 -0.65467641 0.01101048
C 0.17777209 -0.43168548 0.24688718
C 1.13652075 -1.36639877 -0.20475148
C 2.47850441 -1.16311876 0.03567952
C 2.91500014 -0.03474677 0.72183632
C 1.98178649 0.89941888 1.15981145
C 0.63494243 0.71708419 0.92685990
C -2.32608422 0.25801628 0.47427736
N -2.50173069 1.44518807 -0.37217017
N -3.03741557 1.23951023 -1.45638128
N -3.51300985 1.15884604 -2.46827524
H 0.80844208 -2.25242633 -0.73309241
H 3.19696722 -1.89382907 -0.31439755
H 3.96974367 0.11874781 0.90726066
H 2.31237094 1.78814732 1.68267937
H -0.06520156 1.47673925 1.24835544
H -3.25440979 -0.31127353 0.55222114
H -2.06828886 0.62969047 1.46325996
19
Properties=species:S:1:pos:R:3 species_id=11-TS rxn=11 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-547.6538621 energy_b2gp_plyp_d4=-548.0920411 energy_b2plyp_d4=-548.2037413 energy_b3lyp_d4=-548.6318893 energy_b3pw91_d4=-548.4036108 energy_b97_d3_op=-548.4166585 energy_b97m_v=-548.5540623 energy_blyp_d4=-548.4972363 energy_cam_b3lyp_d4=-548.3354375 energy_hf_d4=-545.3353117 energy_kappapr2scan50_d4=-548.0792306 energy_lc_omegapbe08_d3_bj=-548.1624569 energy_lrc_omegapbe_d3_bj=-548.1190432 energy_lrc_omegapbeh_d3=-548.0425524 energy_m05_2x_d3=-548.528368 energy_m06_d4=-548.2277254 energy_m06_2x_d3=-548.3664968 energy_m06_hf_d3=-548.4923559 energy_m06_l_d4=-548.5288773 energy_mn15_d3=-548.2363815 energy_mpw2plyp_d4=-548.188056 energy_o3lyp_d4=-548.4307085 energy_olyp_d3_bj=-548.5390884 energy_pbe_d4=-547.9811015 energy_pbe0_d3_op=-547.963128 energy_pbe0_dh_d3_bj=-547.9851357 energy_pbe_qidh_d3_bj=-547.8943499 energy_pr2scan50_d4=-548.1003128 energy_pr2scan69_d4=-548.0036426 energy_pb6b95_d3_bj=-549.2819478 energy_pw91_d4=-548.4392956 energy_pwpb95_d4=-548.2403221 energy_r2scan_d4=-548.3103225 energy_r2scan0_d4=-548.2156886 energy_r2scan50_d4=-548.1317188 energy_r2scanh_d4=-548.2710493 energy_rev_dsd_pbep86_d4=-547.6408543 energy_tpss_d4=-548.7142621 energy_tpssh_d4=-548.6387096 energy_omegab97m_2_v=-548.854168 energy_omegab97m_v=-548.3815888 energy_omegab97x_d4=-548.4212451 energy_omegab97x_2_d3_bj=-547.4225797 energy_omegab97x_v=-548.4004937 energy_omegam06_d3=-548.4374091 energy_omegar2scan_d4=-548.2670892 energy_x3lyp_d4=-548.3861081 pbc="F F F"
C -0.28294548 1.66097619 -0.47073885
C -1.71855180 1.02550203 -1.67425577
O 0.49073192 2.19976024 -1.24097861
C -0.00822007 0.48538858 0.38714700
C 1.26987448 -0.07654489 0.38335791
C 1.56953295 -1.12120605 1.24175075
C 0.60460421 -1.61794205 2.10507509
C -0.66613332 -1.05590966 2.11649460
C -0.96958377 -0.00654153 1.26988913
N -1.14275049 0.23106217 -2.64050319
N -0.52543685 0.79825177 -3.55377253
N 0.03923041 1.16756381 -4.44602386
H -2.34922341 0.45668976 -1.00695283
H -2.06778110 2.01199800 -1.96108745
H 2.01723741 0.31673624 -0.29298335
H 2.56307497 -1.55174877 1.23400481
H 0.84224663 -2.43531613 2.77367982
H -1.41920841 -1.43229773 2.79711872
H -1.95122829 0.45085602 1.30211463
24
Properties=species:S:1:pos:R:3 species_id=12-P1 rxn=12 role=P1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-802.6582523 energy_b2gp_plyp_d4=-803.2698463 energy_b2plyp_d4=-803.39521 energy_b3lyp_d4=-803.9113844 energy_b3pw91_d4=-803.7012608 energy_b97_d3_op=-803.6617027 energy_b97m_v=-803.7359921 energy_blyp_d4=-803.7101988 energy_cam_b3lyp_d4=-803.6462791 energy_hf_d4=-800.5787198 energy_kappapr2scan50_d4=-803.306475 energy_lc_omegapbe08_d3_bj=-803.4453465 energy_lrc_omegapbe_d3_bj=-803.3606341 energy_lrc_omegapbeh_d3=-803.3154882 energy_m05_2x_d3=-803.7902709 energy_m06_d4=-803.5175245 energy_m06_2x_d3=-803.6398756 energy_m06_hf_d3=-803.7931181 energy_m06_l_d4=-803.7727939 energy_mn15_d3=-803.5227987 energy_mpw2plyp_d4=-803.3982435 energy_o3lyp_d4=-803.7210408 energy_olyp_d3_bj=-803.8206119 energy_pbe_d4=-803.1698499 energy_pbe0_d3_op=-803.2294581 energy_pbe0_dh_d3_bj=-803.2586565 energy_pbe_qidh_d3_bj=-803.1076281 energy_pr2scan50_d4=-803.3476934 energy_pr2scan69_d4=-803.2112759 energy_pb6b95_d3_bj=-804.6859583 energy_pw91_d4=-803.6948126 energy_pwpb95_d4=-803.5042208 energy_r2scan_d4=-803.5948817 energy_r2scan0_d4=-803.5460226 energy_r2scan50_d4=-803.5059848 energy_r2scanh_d4=-803.5741408 energy_rev_dsd_pbep86_d4=-802.7865968 energy_tpss_d4=-803.9563129 energy_tpssh_d4=-803.9069568 energy_omegab97m_2_v=-804.1067634 energy_omegab97m_v=-803.610394 energy_omegab97x_d4=-803.7168118 energy_omegab97x_2_d3_bj=-802.401136 energy_omegab97x_v=-803.6466336 energy_omegam06_d3=-803.6998169 energy_omegar2scan_d4=-803.5818873 energy_x3lyp_d4=-803.6539872 pbc="F F F"
C -0.25674009 1.76568423 1.26835148
C 0.29896124 0.89657092 0.19295955
C 1.59948008 0.41043814 0.28388255
N 2.44493787 0.67609664 1.28279701
C 3.62495160 0.06135835 1.10227178
C 3.75505149 -0.70276052 -0.02576307
S 2.30802432 -0.65404327 -0.92908952
C -0.61337942 0.54131967 -0.93880742
C -1.72430545 -0.39969226 -0.56078264
C -2.94583225 -0.41295339 -1.41058879
C -1.40500050 -1.59755261 0.26312580
H -1.16462753 1.31438228 1.68230295
H -0.55160850 2.73667030 0.85677719
H 0.46253762 1.92394309 2.06766291
H 4.40787837 0.19097810 1.83748626
H 4.61201815 -1.26981541 -0.34915540
H -0.03675066 0.11058720 -1.77293177
H -1.05570813 1.46285392 -1.33551057
H -3.78741191 -0.88028843 -0.89435498
H -3.24240464 0.59512052 -1.70987981
H -2.78781854 -0.98540187 -2.33829389
H -0.71395693 -1.36393720 1.07619101
H -0.92092451 -2.38153453 -0.34024309
H -2.30747167 -2.03802388 0.69169246
12
Properties=species:S:1:pos:R:3 species_id=12-R1 rxn=12 role=R1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-645.598216 energy_b2gp_plyp_d4=-646.0853742 energy_b2plyp_d4=-646.1814094 energy_b3lyp_d4=-646.5378039 energy_b3pw91_d4=-646.3878908 energy_b97_d3_op=-646.3568641 energy_b97m_v=-646.3805893 energy_blyp_d4=-646.4355621 energy_cam_b3lyp_d4=-646.3816948 energy_hf_d4=-644.3164234 energy_kappapr2scan50_d4=-646.1009222 energy_lc_omegapbe08_d3_bj=-646.1810308 energy_lrc_omegapbe_d3_bj=-646.1370316 energy_lrc_omegapbeh_d3=-646.113724 energy_m05_2x_d3=-646.4591294 energy_m06_d4=-646.2901608 energy_m06_2x_d3=-646.370259 energy_m06_hf_d3=-646.4704969 energy_m06_l_d4=-646.4448875 energy_mn15_d3=-646.2829389 energy_mpw2plyp_d4=-646.18719 energy_o3lyp_d4=-646.4252783 energy_olyp_d3_bj=-646.4939096 energy_pbe_d4=-646.0346986 energy_pbe0_d3_op=-646.0702469 energy_pbe0_dh_d3_bj=-646.0729042 energy_pbe_qidh_d3_bj=-645.9565901 energy_pr2scan50_d4=-646.1356081 energy_pr2scan69_d4=-646.0221655 energy_pb6b95_d3_bj=-647.1318688 energy_pw91_d4=-646.4119342 energy_pwpb95_d4=-646.2756739 energy_r2scan_d4=-646.341556 energy_r2scan0_d4=-646.3035929 energy_r2scan50_d4=-646.2718813 energy_r2scanh_d4=-646.3255611 energy_rev_dsd_pbep86_d4=-645.7301464 energy_tpss_d4=-646.5695823 energy_tpssh_d4=-646.5338782 energy_omegab97m_2_v=-646.6795858 energy_omegab97m_v=-646.3557037 energy_omegab97x_d4=-646.4075624 energy_omegab97x_2_d3_bj=-645.4629363 energy_omegab97x_v=-646.3409869 energy_omegam06_d3=-646.405482 energy_omegar2scan_d4=-646.3105939 energy_x3lyp_d4=-646.3712693 pbc="F F F"
C 1.79934883 -0.56225425 0.29117533
C 3.04474708 0.19698179 0.21848411
H 2.81627118 1.24406946 -0.01114205
H 3.59079218 0.16255259 1.16506680
H 3.70560329 -0.19100868 -0.56132537
C 0.46808935 -0.28265873 0.14518958
S -0.76722735 -1.52068647 0.31673005
C -1.37776296 0.87371061 -0.21466984
C -1.96292776 -0.34615646 -0.00353237
H -1.92938437 1.77739460 -0.43669114
H -3.01221562 -0.58957925 -0.02349167
N -0.03685884 0.92692203 -0.13633956
12
Properties=species:S:1:pos:R:3 species_id=12-R2 rxn=12 role=R2 multiplicity=singlet spin_multiplicity=1 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-157.0017806 energy_b2gp_plyp_d4=-157.1251385 energy_b2plyp_d4=-157.1554863 energy_b3lyp_d4=-157.3160413 energy_b3pw91_d4=-157.2501492 energy_b97_d3_op=-157.2448757 energy_b97m_v=-157.2972238 energy_blyp_d4=-157.2203929 energy_cam_b3lyp_d4=-157.2045052 energy_hf_d4=-156.2084657 energy_kappapr2scan50_d4=-157.1415485 energy_lc_omegapbe08_d3_bj=-157.1931521 energy_lrc_omegapbe_d3_bj=-157.1572841 energy_lrc_omegapbeh_d3=-157.1325466 energy_m05_2x_d3=-157.2712426 energy_m06_d4=-157.1675773 energy_m06_2x_d3=-157.2136381 energy_m06_hf_d3=-157.2726327 energy_m06_l_d4=-157.2714946 energy_mn15_d3=-157.1711794 energy_mpw2plyp_d4=-157.1524829 energy_o3lyp_d4=-157.2437194 energy_olyp_d3_bj=-157.2642156 energy_pbe_d4=-157.0728523 energy_pbe0_d3_op=-157.0948021 energy_pbe0_dh_d3_bj=-157.1151054 energy_pbe_qidh_d3_bj=-157.0849754 energy_pr2scan50_d4=-157.148666 energy_pr2scan69_d4=-157.1260156 energy_pb6b95_d3_bj=-157.4973906 energy_pw91_d4=-157.2214412 energy_pwpb95_d4=-157.1693925 energy_r2scan_d4=-157.1909535 energy_r2scan0_d4=-157.177574 energy_r2scan50_d4=-157.166775 energy_r2scanh_d4=-157.1852474 energy_rev_dsd_pbep86_d4=-156.9957915 energy_tpss_d4=-157.3291828 energy_tpssh_d4=-157.3140134 energy_omegab97m_2_v=-157.3664781 energy_omegab97m_v=-157.1950472 energy_omegab97x_d4=-157.2479831 energy_omegab97x_2_d3_bj=-156.8784702 energy_omegab97x_v=-157.2422834 energy_omegam06_d3=-157.2363369 energy_omegar2scan_d4=-157.2058887 energy_x3lyp_d4=-157.2247512 pbc="F F F"
C 2.34847932 0.04538819 -0.00061023
C 1.20038448 0.71080965 -0.00451613
H 1.17416919 1.79410240 -0.00469985
H 0.24741741 0.19497951 -0.00767332
C 3.67799581 0.74140451 0.00378662
H 4.26646544 0.45297929 -0.87194403
H 3.56829571 1.82546757 0.00331224
H 4.26058057 0.45314925 0.88349846
C 2.40542648 -1.45421760 -0.00027912
H 2.94968130 -1.81899447 -0.87613547
H 2.94371015 -1.81883095 0.87932705
H 1.41026058 -1.89789841 -0.00362219
24
Properties=species:S:1:pos:R:3 species_id=12-TS rxn=12 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-802.6007341 energy_b2gp_plyp_d4=-803.2114743 energy_b2plyp_d4=-803.339665 energy_b3lyp_d4=-803.8592746 energy_b3pw91_d4=-803.6436033 energy_b97_d3_op=-803.6085395 energy_b97m_v=-803.680187 energy_blyp_d4=-803.6649499 energy_cam_b3lyp_d4=-803.588496 energy_hf_d4=-800.5227165 energy_kappapr2scan50_d4=-803.2438615 energy_lc_omegapbe08_d3_bj=-803.3751213 energy_lrc_omegapbe_d3_bj=-803.2967803 energy_lrc_omegapbeh_d3=-803.252837 energy_m05_2x_d3=-803.7330658 energy_m06_d4=-803.4640936 energy_m06_2x_d3=-803.5845931 energy_m06_hf_d3=-803.7392344 energy_m06_l_d4=-803.721274 energy_mn15_d3=-803.4650894 energy_mpw2plyp_d4=-803.3419143 energy_o3lyp_d4=-803.6685683 energy_olyp_d3_bj=-803.7678318 energy_pbe_d4=-803.1168774 energy_pbe0_d3_op=-803.1697361 energy_pbe0_dh_d3_bj=-803.1941364 energy_pbe_qidh_d3_bj=-803.0421957 energy_pr2scan50_d4=-803.2857508 energy_pr2scan69_d4=-803.1465463 energy_pb6b95_d3_bj=-804.6322924 energy_pw91_d4=-803.6424829 energy_pwpb95_d4=-803.4475434 energy_r2scan_d4=-803.5388706 energy_r2scan0_d4=-803.4851703 energy_r2scan50_d4=-803.4410682 energy_r2scanh_d4=-803.516111 energy_rev_dsd_pbep86_d4=-802.7249393 energy_tpss_d4=-803.9065543 energy_tpssh_d4=-803.8540545 energy_omegab97m_2_v=-804.0484749 energy_omegab97m_v=-803.5522711 energy_omegab97x_d4=-803.6573826 energy_omegab97x_2_d3_bj=-802.341627 energy_omegab97x_v=-803.5851722 energy_omegam06_d3=-803.642143 energy_omegar2scan_d4=-803.5189106 energy_x3lyp_d4=-803.6013064 pbc="F F F"
C 1.69411209 -0.39475686 0.28983270
C 0.98426478 0.30333770 1.36679355
H 0.28652585 -0.36807777 1.87784950
H 1.67023789 0.70666274 2.12116402
H 0.39659096 1.13431100 0.96763245
C 0.54881806 0.47599835 -2.28484575
C 0.40565621 -0.70631732 -1.65649830
H 1.06709185 -1.53429122 -1.87509262
H -0.48554760 -0.91994393 -1.07776036
C -0.40573092 1.60924850 -2.07173234
H -1.25246352 1.31812450 -1.44971012
H 0.10144251 2.45381771 -1.59232752
H -0.79082270 1.98064101 -3.02594111
C 1.73662140 0.76117494 -3.14893505
H 1.42546592 1.05107915 -4.15713803
H 2.30970258 1.60117493 -2.74230233
H 2.39938630 -0.10042948 -3.21234322
C 2.97670178 -0.85880121 0.17201440
S 4.17345170 -0.64395968 1.46993475
C 4.78282624 -1.80971611 -0.68750545
C 5.33773850 -1.43625127 0.50689902
H 5.32443441 -2.33009809 -1.46606099
H 6.34996642 -1.59003985 0.84265519
N 3.49110472 -1.49917465 -0.88401529
18
Properties=species:S:1:pos:R:3 species_id=13-P1 rxn=13 role=P1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-455.5660852 energy_b2gp_plyp_d4=-455.9163691 energy_b2plyp_d4=-456.0047805 energy_b3lyp_d4=-456.3671081 energy_b3pw91_d4=-456.172724 energy_b97_d3_op=-456.1821909 energy_b97m_v=-456.2951744 energy_blyp_d4=-456.2265725 energy_cam_b3lyp_d4=-456.1264316 energy_hf_d4=-453.6392605 energy_kappapr2scan50_d4=-455.9162183 energy_lc_omegapbe08_d3_bj=-456.0054226 energy_lrc_omegapbe_d3_bj=-455.9449376 energy_lrc_omegapbeh_d3=-455.8786749 energy_m05_2x_d3=-456.2841897 energy_m06_d4=-456.0323899 energy_m06_2x_d3=-456.1505619 energy_m06_hf_d3=-456.2673998 energy_m06_l_d4=-456.2721973 energy_mn15_d3=-456.0420977 energy_mpw2plyp_d4=-455.9950994 energy_o3lyp_d4=-456.1846448 energy_olyp_d3_bj=-456.2574527 energy_pbe_d4=-455.791251 energy_pbe0_d3_op=-455.8012132 energy_pbe0_dh_d3_bj=-455.8287369 energy_pbe_qidh_d3_bj=-455.7567951 energy_pr2scan50_d4=-455.9321582 energy_pr2scan69_d4=-455.8612024 energy_pb6b95_d3_bj=-456.901898 energy_pw91_d4=-456.1780617 energy_pwpb95_d4=-456.0358044 energy_r2scan_d4=-456.0846365 energy_r2scan0_d4=-456.0220691 energy_r2scan50_d4=-455.9673102 energy_r2scanh_d4=-456.0585579 energy_rev_dsd_pbep86_d4=-455.548288 energy_tpss_d4=-456.4197531 energy_tpssh_d4=-456.3647119 energy_omegab97m_2_v=-456.5559914 energy_omegab97m_v=-456.1545501 energy_omegab97x_d4=-456.2039941 energy_omegab97x_2_d3_bj=-455.3469692 energy_omegab97x_v=-456.1841404 energy_omegam06_d3=-456.2111435 energy_omegar2scan_d4=-456.0783621 energy_x3lyp_d4=-456.158048 pbc="F F F"
C -0.95581666 -1.20725331 -0.81138032
C -0.95495828 -0.27785675 0.35380938
C -2.12662546 -0.17454629 1.25835420
O -0.32500341 0.94715138 0.22423228
C 0.91746434 0.96756205 -0.43522634
C 1.28644976 2.38007508 -0.61481648
N 1.61410986 3.46768019 -0.76456401
C 1.97574776 0.26278912 0.37090155
H 2.19177141 0.62042299 1.36843106
C 2.61568603 -0.86296072 -0.10873832
N 3.13482406 -1.80902138 -0.53721809
H -1.41543226 -0.74678544 -1.69816142
H 0.04119284 -1.55322515 -1.09628677
H -1.53952632 -2.09192640 -0.56156521
H -2.47550708 -1.16759699 1.54177103
H -2.96561160 0.34929654 0.77845628
H -1.87025274 0.37848773 2.16262449
H 0.85158774 0.51770734 -1.43082331
8
Properties=species:S:1:pos:R:3 species_id=13-R2 rxn=13 role=R2 multiplicity=singlet spin_multiplicity=1 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-262.7330631 energy_b2gp_plyp_d4=-262.9471856 energy_b2plyp_d4=-263.0004945 energy_b3lyp_d4=-263.197737 energy_b3pw91_d4=-263.0765401 energy_b97_d3_op=-263.092621 energy_b97m_v=-263.1657966 energy_blyp_d4=-263.1375402 energy_cam_b3lyp_d4=-263.0557653 energy_hf_d4=-261.6210269 energy_kappapr2scan50_d4=-262.9312713 energy_lc_omegapbe08_d3_bj=-262.9564061 energy_lrc_omegapbe_d3_bj=-262.9402786 energy_lrc_omegapbeh_d3=-262.901486 energy_m05_2x_d3=-263.1555145 energy_m06_d4=-263.0043449 energy_m06_2x_d3=-263.083866 energy_m06_hf_d3=-263.1506451 energy_m06_l_d4=-263.1490663 energy_mn15_d3=-263.0082681 energy_mpw2plyp_d4=-262.9924901 energy_o3lyp_d4=-263.0989001 energy_olyp_d3_bj=-263.1420961 energy_pbe_d4=-262.8722809 energy_pbe0_d3_op=-262.8653937 energy_pbe0_dh_d3_bj=-262.8755671 energy_pbe_qidh_d3_bj=-262.8390627 energy_pr2scan50_d4=-262.9416037 energy_pr2scan69_d4=-262.903185 energy_pb6b95_d3_bj=-263.5173405 energy_pw91_d4=-263.093554 energy_pwpb95_d4=-263.0174433 energy_r2scan_d4=-263.0304797 energy_r2scan0_d4=-262.9859792 energy_r2scan50_d4=-262.9457884 energy_r2scanh_d4=-263.0121151 energy_rev_dsd_pbep86_d4=-262.7298052 energy_tpss_d4=-263.2297415 energy_tpssh_d4=-263.1933536 energy_omegab97m_2_v=-263.3230584 energy_omegab97m_v=-263.0952873 energy_omegab97x_d4=-263.0993054 energy_omegab97x_2_d3_bj=-262.6323904 energy_omegab97x_v=-263.0909213 energy_omegam06_d3=-263.1198125 energy_omegar2scan_d4=-263.0106161 energy_x3lyp_d4=-263.080378 pbc="F F F"
C 0.22347839 -0.68602920 -0.52146987
C -0.79035983 -0.31579022 0.26095536
C 1.39606590 0.09726655 -0.72685313
N 2.35296561 0.70387312 -0.91337444
C -0.82663283 0.90893393 0.98856501
N -0.88690877 1.88693133 1.58717043
H 0.18257330 -1.63241195 -1.04510622
H -1.65118077 -0.96277456 0.37011387
18
Properties=species:S:1:pos:R:3 species_id=13-TS rxn=13 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-455.5149338 energy_b2gp_plyp_d4=-455.8670861 energy_b2plyp_d4=-455.9635095 energy_b3lyp_d4=-456.3369443 energy_b3pw91_d4=-456.1372356 energy_b97_d3_op=-456.1511766 energy_b97m_v=-456.2683404 energy_blyp_d4=-456.2168401 energy_cam_b3lyp_d4=-456.0793123 energy_hf_d4=-453.5704866 energy_kappapr2scan50_d4=-455.8644858 energy_lc_omegapbe08_d3_bj=-455.9401281 energy_lrc_omegapbe_d3_bj=-455.8948058 energy_lrc_omegapbeh_d3=-455.8292975 energy_m05_2x_d3=-456.2319919 energy_m06_d4=-455.9935671 energy_m06_2x_d3=-456.0970159 energy_m06_hf_d3=-456.1955595 energy_m06_l_d4=-456.2504636 energy_mn15_d3=-455.9944962 energy_mpw2plyp_d4=-455.9506062 energy_o3lyp_d4=-456.158238 energy_olyp_d3_bj=-456.241638 energy_pbe_d4=-455.7745385 energy_pbe0_d3_op=-455.7602191 energy_pbe0_dh_d3_bj=-455.7757179 energy_pbe_qidh_d3_bj=-455.6981296 energy_pr2scan50_d4=-455.8811632 energy_pr2scan69_d4=-455.8013524 energy_pb6b95_d3_bj=-456.8648243 energy_pw91_d4=-456.1613209 energy_pwpb95_d4=-455.9923773 energy_r2scan_d4=-456.056924 energy_r2scan0_d4=-455.9758508 energy_r2scan50_d4=-455.9042281 energy_r2scanh_d4=-456.0228782 energy_rev_dsd_pbep86_d4=-455.4939438 energy_tpss_d4=-456.4007527 energy_tpssh_d4=-456.3363799 energy_omegab97m_2_v=-456.5078167 energy_omegab97m_v=-456.1050564 energy_omegab97x_d4=-456.1511982 energy_omegab97x_2_d3_bj=-455.2948019 energy_omegab97x_v=-456.1302493 energy_omegam06_d3=-456.1608969 energy_omegar2scan_d4=-456.0249438 energy_x3lyp_d4=-456.1260482 pbc="F F F"
O -0.48472247 0.31519892 -0.56677341
C -1.07117101 -0.76153590 -0.07222067
C 1.12825576 1.62912386 0.88503646
C 1.48529682 0.75406054 -0.11161526
C -0.51103069 -1.43980684 1.12712251
C -1.87443158 -1.51183420 -1.09255049
C 0.85001268 2.99449988 0.66432150
C 1.83750665 1.17352479 -1.42650506
N 2.14877980 1.48724045 -2.48649175
N 0.62694069 4.11479949 0.51858382
H 1.01641579 1.26421847 1.89638284
H 1.79651703 -0.24503671 0.15796466
H -1.21000799 -2.19353533 1.48751164
H 0.43824809 -1.95453329 0.90978543
H -0.32822729 -0.72857509 1.93623560
H -2.60530509 -2.14552191 -0.58902459
H -2.40182213 -0.82514111 -1.75433253
H -1.23360806 -2.15123903 -1.71499569
23
Properties=species:S:1:pos:R:3 species_id=14-P1 rxn=14 role=P1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-387.8761484 energy_b2gp_plyp_d4=-388.173101 energy_b2plyp_d4=-388.2472168 energy_b3lyp_d4=-388.6048192 energy_b3pw91_d4=-388.4477167 energy_b97_d3_op=-388.4376407 energy_b97m_v=-388.5442009 energy_blyp_d4=-388.4210323 energy_cam_b3lyp_d4=-388.3699266 energy_hf_d4=-386.1043444 energy_kappapr2scan50_d4=-388.2017524 energy_lc_omegapbe08_d3_bj=-388.3179995 energy_lrc_omegapbe_d3_bj=-388.2382934 energy_lrc_omegapbeh_d3=-388.1821392 energy_m05_2x_d3=-388.5112937 energy_m06_d4=-388.283447 energy_m06_2x_d3=-388.3804726 energy_m06_hf_d3=-388.495921 energy_m06_l_d4=-388.5071322 energy_mn15_d3=-388.2960149 energy_mpw2plyp_d4=-388.2413587 energy_o3lyp_d4=-388.4339298 energy_olyp_d3_bj=-388.4923893 energy_pbe_d4=-388.0643639 energy_pbe0_d3_op=-388.0997977 energy_pbe0_dh_d3_bj=-388.1383743 energy_pbe_qidh_d3_bj=-388.0656425 energy_pr2scan50_d4=-388.2173212 energy_pr2scan69_d4=-388.1549269 energy_pb6b95_d3_bj=-389.0502727 energy_pw91_d4=-388.4114502 energy_pwpb95_d4=-388.2787895 energy_r2scan_d4=-388.3397523 energy_r2scan0_d4=-388.3011228 energy_r2scan50_d4=-388.269289 energy_r2scanh_d4=-388.3233692 energy_rev_dsd_pbep86_d4=-387.8586981 energy_tpss_d4=-388.6446275 energy_tpssh_d4=-388.604792 energy_omegab97m_2_v=-388.7335121 energy_omegab97m_v=-388.355954 energy_omegab97x_d4=-388.4533712 energy_omegab97x_2_d3_bj=-387.6236539 energy_omegab97x_v=-388.4351835 energy_omegam06_d3=-388.4321135 energy_omegar2scan_d4=-388.360985 energy_x3lyp_d4=-388.4042693 pbc="F F F"
C -1.38613237 1.75951951 0.29549747
C -1.75676530 0.31579761 0.24866703
C -3.15366967 -0.05766810 0.63444642
C -0.85054003 -0.67561045 -0.15888185
O 0.37337841 -0.20184692 -0.57079747
C 1.47352800 -0.99109809 -0.46351584
C 2.71866348 -0.37286750 -0.98054536
C 3.19714831 0.83601778 -0.16302524
H 1.48404193 -1.67725247 0.37930193
C -1.12216553 -2.01629960 -0.19607525
H -0.33520318 1.92496251 0.07372762
H -1.60709934 2.17753209 1.28326108
H -1.98251010 2.33378428 -0.42278158
H -3.17278619 -0.70393708 1.51788489
H -3.66780265 -0.59607367 -0.16682022
H -3.73820771 0.83266981 0.86569914
H 3.49759338 -1.13851609 -0.99190067
H 2.56172059 -0.06318345 -2.01836143
H 2.43741662 1.61862738 -0.15517749
H 3.39950169 0.55144970 0.87128867
H 4.11216603 1.25418275 -0.58663869
H -0.40498984 -2.72105090 -0.58961948
H -2.07718652 -2.38903910 0.13856632
10
Properties=species:S:1:pos:R:3 species_id=14-R1 rxn=14 role=R1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-192.7912869 energy_b2gp_plyp_d4=-192.9295497 energy_b2plyp_d4=-192.9660089 energy_b3lyp_d4=-193.1327124 energy_b3pw91_d4=-193.0541296 energy_b97_d3_op=-193.0517813 energy_b97m_v=-193.0915104 energy_blyp_d4=-193.0582733 energy_cam_b3lyp_d4=-193.0276429 energy_hf_d4=-191.9779001 energy_kappapr2scan50_d4=-192.9401853 energy_lc_omegapbe08_d3_bj=-192.9937177 energy_lrc_omegapbe_d3_bj=-192.9567493 energy_lrc_omegapbeh_d3=-192.9275055 energy_m05_2x_d3=-193.0830864 energy_m06_d4=-192.9828133 energy_m06_2x_d3=-193.0216398 energy_m06_hf_d3=-193.0703986 energy_m06_l_d4=-193.086587 energy_mn15_d3=-192.9802053 energy_mpw2plyp_d4=-192.9633366 energy_o3lyp_d4=-193.0549468 energy_olyp_d3_bj=-193.0802791 energy_pbe_d4=-192.8794854 energy_pbe0_d3_op=-192.8915109 energy_pbe0_dh_d3_bj=-192.9037361 energy_pbe_qidh_d3_bj=-192.8711619 energy_pr2scan50_d4=-192.947059 energy_pr2scan69_d4=-192.9171062 energy_pb6b95_d3_bj=-193.3477176 energy_pw91_d4=-193.0450034 energy_pwpb95_d4=-192.9790817 energy_r2scan_d4=-193.010903 energy_r2scan0_d4=-192.9892073 energy_r2scan50_d4=-192.9716609 energy_r2scanh_d4=-193.0016552 energy_rev_dsd_pbep86_d4=-192.7792721 energy_tpss_d4=-193.1529279 energy_tpssh_d4=-193.132041 energy_omegab97m_2_v=-193.1902267 energy_omegab97m_v=-193.0168284 energy_omegab97x_d4=-193.0599735 energy_omegab97x_2_d3_bj=-192.6728888 energy_omegab97x_v=-193.0481743 energy_omegam06_d3=-193.0498101 energy_omegar2scan_d4=-193.0178392 energy_x3lyp_d4=-193.040309 pbc="F F F"
H 1.18270733 0.13052697 1.48885967
C 1.30321407 0.27709085 0.40541494
C 0.18028431 -0.26963009 -0.46372228
C -1.17770949 0.19845364 0.03845450
O 2.51454966 0.01718222 0.00478880
H 0.22797173 -1.36560061 -0.47815363
H 0.34479208 0.06821914 -1.48893005
H -1.36103933 -0.14673848 1.05773009
H -1.97139219 -0.19618730 -0.59710020
H -1.24337816 1.28678367 0.03265816
13
Properties=species:S:1:pos:R:3 species_id=14-R2 rxn=14 role=R2 multiplicity=singlet spin_multiplicity=1 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-195.0095383 energy_b2gp_plyp_d4=-195.1689512 energy_b2plyp_d4=-195.2082983 energy_b3lyp_d4=-195.4014205 energy_b3pw91_d4=-195.3178944 energy_b97_d3_op=-195.3147897 energy_b97m_v=-195.3807024 energy_blyp_d4=-195.2977973 energy_cam_b3lyp_d4=-195.266109 energy_hf_d4=-194.0539713 energy_kappapr2scan50_d4=-195.1832523 energy_lc_omegapbe08_d3_bj=-195.2374078 energy_lrc_omegapbe_d3_bj=-195.2019844 energy_lrc_omegapbeh_d3=-195.1723929 energy_m05_2x_d3=-195.3496065 energy_m06_d4=-195.2226807 energy_m06_2x_d3=-195.2825276 energy_m06_hf_d3=-195.3509242 energy_m06_l_d4=-195.3497813 energy_mn15_d3=-195.2284073 energy_mpw2plyp_d4=-195.2041302 energy_o3lyp_d4=-195.3156587 energy_olyp_d3_bj=-195.3424587 energy_pbe_d4=-195.1114702 energy_pbe0_d3_op=-195.1310678 energy_pbe0_dh_d3_bj=-195.1512435 energy_pbe_qidh_d3_bj=-195.113165 energy_pr2scan50_d4=-195.1927367 energy_pr2scan69_d4=-195.1621402 energy_pb6b95_d3_bj=-195.6316959 energy_pw91_d4=-195.29296 energy_pwpb95_d4=-195.2256175 energy_r2scan_d4=-195.251753 energy_r2scan0_d4=-195.2312745 energy_r2scan50_d4=-195.2141042 energy_r2scanh_d4=-195.2431141 energy_rev_dsd_pbep86_d4=-195.0054047 energy_tpss_d4=-195.4209464 energy_tpssh_d4=-195.3998822 energy_omegab97m_2_v=-195.4674564 energy_omegab97m_v=-195.2648377 energy_omegab97x_d4=-195.3165701 energy_omegab97x_2_d3_bj=-194.8751053 energy_omegab97x_v=-195.3102774 energy_omegam06_d3=-195.3089107 energy_omegar2scan_d4=-195.2605054 energy_x3lyp_d4=-195.292641 pbc="F F F"
C 0.17566296 -1.35604686 -0.87000005
C 0.02905042 -0.01618512 -0.19901584
C -0.15808831 0.08841242 1.08546721
C -0.34505260 0.19289121 2.36868075
C 0.10951067 1.19666154 -1.08753331
H 1.14085055 -1.42153945 -1.37988330
H 0.10420174 -2.17428536 -0.15572049
H -0.60036671 -1.48715027 -1.62922666
H 0.49069286 0.27293245 3.05518200
H -1.34273781 0.20331387 2.79370829
H -0.66940881 1.15771728 -1.85409000
H -0.00626359 2.11919427 -0.52155647
H 1.07194863 1.22408401 -1.60601213
23
Properties=species:S:1:pos:R:3 species_id=14-TS rxn=14 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-387.8272558 energy_b2gp_plyp_d4=-388.1234562 energy_b2plyp_d4=-388.2016009 energy_b3lyp_d4=-388.5629961 energy_b3pw91_d4=-388.401892 energy_b97_d3_op=-388.3956825 energy_b97m_v=-388.503239 energy_blyp_d4=-388.3892369 energy_cam_b3lyp_d4=-388.319847 energy_hf_d4=-386.0384234 energy_kappapr2scan50_d4=-388.1505976 energy_lc_omegapbe08_d3_bj=-388.2557169 energy_lrc_omegapbe_d3_bj=-388.1861392 energy_lrc_omegapbeh_d3=-388.1308168 energy_m05_2x_d3=-388.4591404 energy_m06_d4=-388.2415617 energy_m06_2x_d3=-388.3285698 energy_m06_hf_d3=-388.4345269 energy_m06_l_d4=-388.4716136 energy_mn15_d3=-388.2450532 energy_mpw2plyp_d4=-388.193888 energy_o3lyp_d4=-388.3925698 energy_olyp_d3_bj=-388.4555875 energy_pbe_d4=-388.0270151 energy_pbe0_d3_op=-388.0516712 energy_pbe0_dh_d3_bj=-388.0841441 energy_pbe_qidh_d3_bj=-388.0090107 energy_pr2scan50_d4=-388.166221 energy_pr2scan69_d4=-388.1000212 energy_pb6b95_d3_bj=-389.0044572 energy_pw91_d4=-388.3742106 energy_pwpb95_d4=-388.2303648 energy_r2scan_d4=-388.2986156 energy_r2scan0_d4=-388.2506557 energy_r2scan50_d4=-388.2103216 energy_r2scanh_d4=-388.2784113 energy_rev_dsd_pbep86_d4=-387.8066721 energy_tpss_d4=-388.6065838 energy_tpssh_d4=-388.5622347 energy_omegab97m_2_v=-388.6828942 energy_omegab97m_v=-388.306153 energy_omegab97x_d4=-388.4021841 energy_omegab97x_2_d3_bj=-387.5730391 energy_omegab97x_v=-388.3823276 energy_omegam06_d3=-388.3826328 energy_omegar2scan_d4=-388.3082413 energy_x3lyp_d4=-388.361553 pbc="F F F"
C 2.52988700 0.85367739 0.72601222
C -0.17370009 -1.84134056 0.46347663
C 0.26851617 -0.66238519 0.99646418
O 1.91421396 -0.04544511 0.12669857
C 0.53547055 -2.55494908 -0.64055693
C -1.43235201 -2.47939477 0.97546405
C -0.08149364 0.22384192 1.94299579
C 3.75476606 1.79603022 2.72348112
C 3.45345516 0.56958544 1.87342304
H 2.36798486 1.90519205 0.44099489
H 0.77659095 -3.57881329 -0.33571718
H -0.11546095 -2.63681241 -1.51775474
H 1.44982348 -2.04535520 -0.92758624
H -1.22161044 -3.48517255 1.35286894
H -1.90046353 -1.90622707 1.77385057
H -2.15788851 -2.59151685 0.16334813
H 0.52330569 1.11255885 2.11248391
H -0.96429995 0.09937621 2.56045632
H 4.45004294 1.55561132 3.52806323
H 4.20239645 2.59112401 2.12331087
H 2.84369842 2.19354268 3.17585552
H 3.00054982 -0.22734688 2.47160850
H 4.38350921 0.15078098 1.47099752
18
Properties=species:S:1:pos:R:3 species_id=15-P1 rxn=15 role=P1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-384.535682 energy_b2gp_plyp_d4=-384.8156301 energy_b2plyp_d4=-384.8871168 energy_b3lyp_d4=-385.2040989 energy_b3pw91_d4=-385.0477394 energy_b97_d3_op=-385.0444423 energy_b97m_v=-385.1272571 energy_blyp_d4=-385.0659788 energy_cam_b3lyp_d4=-385.003407 energy_hf_d4=-382.8952432 energy_kappapr2scan50_d4=-384.8278045 energy_lc_omegapbe08_d3_bj=-384.9267316 energy_lrc_omegapbe_d3_bj=-384.8576883 energy_lrc_omegapbeh_d3=-384.8002348 energy_m05_2x_d3=-385.1233566 energy_m06_d4=-384.9237977 energy_m06_2x_d3=-385.0051795 energy_m06_hf_d3=-385.1039598 energy_m06_l_d4=-385.1181116 energy_mn15_d3=-384.9280449 energy_mpw2plyp_d4=-384.8807106 energy_o3lyp_d4=-385.0454744 energy_olyp_d3_bj=-385.1015793 energy_pbe_d4=-384.711898 energy_pbe0_d3_op=-384.7295555 energy_pbe0_dh_d3_bj=-384.7559148 energy_pbe_qidh_d3_bj=-384.6943483 energy_pr2scan50_d4=-384.8396185 energy_pr2scan69_d4=-384.7820186 energy_pb6b95_d3_bj=-385.6391221 energy_pw91_d4=-385.0389516 energy_pwpb95_d4=-384.9141359 energy_r2scan_d4=-384.9657602 energy_r2scan0_d4=-384.9177553 energy_r2scan50_d4=-384.8764649 energy_r2scanh_d4=-384.9456493 energy_rev_dsd_pbep86_d4=-384.5144604 energy_tpss_d4=-385.2433465 energy_tpssh_d4=-385.2005318 energy_omegab97m_2_v=-385.3365435 energy_omegab97m_v=-384.9968989 energy_omegab97x_d4=-385.0661236 energy_omegab97x_2_d3_bj=-384.3194662 energy_omegab97x_v=-385.0435005 energy_omegam06_d3=-385.0554682 energy_omegar2scan_d4=-384.9742159 energy_x3lyp_d4=-385.0247814 pbc="F F F"
C 2.53038161 0.53554072 0.54008038
C 1.75112920 -0.54431415 -0.17516708
C 0.35056977 -0.33139511 -0.40114812
C -0.49440900 -1.32220604 -1.11165783
O -0.13369829 0.85053851 0.01851857
C -1.53791063 1.07684030 0.02533631
C -2.22661185 0.35313048 1.11628526
O 2.29354351 -1.58183337 -0.55661733
H 2.10624291 0.73660218 1.52538046
H 2.49720677 1.47295298 -0.01827646
H 3.56185555 0.20727014 0.64366417
H -0.87855916 -0.92002044 -2.05485634
H 0.12149993 -2.19050359 -1.33225326
H -1.35259468 -1.63429398 -0.51009593
H -1.97303675 0.83328707 -0.94933243
H -1.63021712 2.16219205 0.15037379
H -3.29070762 0.17239801 1.06054036
H -1.69478416 0.12381424 2.02912548
12
Properties=species:S:1:pos:R:3 species_id=15-R1 rxn=15 role=R1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-306.041369 energy_b2gp_plyp_d4=-306.2663511 energy_b2plyp_d4=-306.3266261 energy_b3lyp_d4=-306.5628661 energy_b3pw91_d4=-306.4373421 energy_b97_d3_op=-306.4413282 energy_b97m_v=-306.4990774 energy_blyp_d4=-306.4872882 energy_cam_b3lyp_d4=-306.4054438 energy_hf_d4=-304.7454253 energy_kappapr2scan50_d4=-306.2612545 energy_lc_omegapbe08_d3_bj=-306.3185622 energy_lrc_omegapbe_d3_bj=-306.2855431 energy_lrc_omegapbeh_d3=-306.2380984 energy_m05_2x_d3=-306.4879491 energy_m06_d4=-306.3503784 energy_m06_2x_d3=-306.3995407 energy_m06_hf_d3=-306.4507736 energy_m06_l_d4=-306.508229 energy_mn15_d3=-306.3399026 energy_mpw2plyp_d4=-306.3178428 energy_o3lyp_d4=-306.4511213 energy_olyp_d3_bj=-306.5028363 energy_pbe_d4=-306.2042856 energy_pbe0_d3_op=-306.1930603 energy_pbe0_dh_d3_bj=-306.2012884 energy_pbe_qidh_d3_bj=-306.1567076 energy_pr2scan50_d4=-306.2703225 energy_pr2scan69_d4=-306.2211495 energy_pb6b95_d3_bj=-306.906404 energy_pw91_d4=-306.4564587 energy_pwpb95_d4=-306.3411994 energy_r2scan_d4=-306.38917 energy_r2scan0_d4=-306.3321971 energy_r2scan50_d4=-306.2807501 energy_r2scanh_d4=-306.3656545 energy_rev_dsd_pbep86_d4=-306.0238312 energy_tpss_d4=-306.6030262 energy_tpssh_d4=-306.5609377 energy_omegab97m_2_v=-306.662101 energy_omegab97m_v=-306.4037662 energy_omegab97x_d4=-306.4443605 energy_omegab97x_2_d3_bj=-305.8926066 energy_omegab97x_v=-306.4246525 energy_omegam06_d3=-306.4422975 energy_omegar2scan_d4=-306.3702565 energy_x3lyp_d4=-306.4277871 pbc="F F F"
C -2.01066349 -0.27701674 -0.38628963
C -0.87183970 -0.01471943 0.56641336
O -0.99283334 0.74964173 1.52164087
C 0.40342776 -0.71845666 0.30358891
C 1.54225193 -0.45616341 1.25629209
O 0.52442517 -1.48282195 -0.65164026
H -2.32454685 0.66145176 -0.84508842
H -1.67260264 -0.97927956 -1.14748971
H -2.85749428 -0.68918567 0.16396977
H 1.20418682 0.24610286 2.01748709
H 1.85613095 -1.39463095 1.71509572
H 2.38908465 -0.04399556 0.70603478
6
Properties=species:S:1:pos:R:3 species_id=15-R2 rxn=15 role=R2 multiplicity=singlet spin_multiplicity=1 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-78.47558637 energy_b2gp_plyp_d4=-78.53697116 energy_b2plyp_d4=-78.55291399 energy_b3lyp_d4=-78.63381862 energy_b3pw91_d4=-78.59766404 energy_b97_d3_op=-78.59618034 energy_b97m_v=-78.62154692 energy_blyp_d4=-78.58801856 energy_cam_b3lyp_d4=-78.57633231 energy_hf_d4=-78.07886796 energy_kappapr2scan50_d4=-78.54293746 energy_lc_omegapbe08_d3_bj=-78.56476573 energy_lrc_omegapbe_d3_bj=-78.54937424 energy_lrc_omegapbeh_d3=-78.53598144 energy_m05_2x_d3=-78.60875264 energy_m06_d4=-78.55783203 energy_m06_2x_d3=-78.58036712 energy_m06_hf_d3=-78.61036432 energy_m06_l_d4=-78.61037241 energy_mn15_d3=-78.55779707 energy_mpw2plyp_d4=-78.55095791 energy_o3lyp_d4=-78.59798686 energy_olyp_d3_bj=-78.60482296 energy_pbe_d4=-78.50897995 energy_pbe0_d3_op=-78.51851972 energy_pbe0_dh_d3_bj=-78.52670361 energy_pbe_qidh_d3_bj=-78.5127868 energy_pr2scan50_d4=-78.54670723 energy_pr2scan69_d4=-78.53585619 energy_pb6b95_d3_bj=-78.72354024 energy_pw91_d4=-78.58357521 energy_pwpb95_d4=-78.55890307 energy_r2scan_d4=-78.56772101 energy_r2scan0_d4=-78.55971219 energy_r2scan50_d4=-78.55294523 energy_r2scanh_d4=-78.56435454 energy_rev_dsd_pbep86_d4=-78.47175817 energy_tpss_d4=-78.63986646 energy_tpssh_d4=-78.63139848 energy_omegab97m_2_v=-78.65653406 energy_omegab97m_v=-78.57157763 energy_omegab97x_d4=-78.59622809 energy_omegab97x_2_d3_bj=-78.41282725 energy_omegab97x_v=-78.5934818 energy_omegam06_d3=-78.5917746 energy_omegar2scan_d4=-78.57432205 energy_x3lyp_d4=-78.58788231 pbc="F F F"
C -0.31516790 0.53078347 -0.23595514
C 0.31516790 -0.53078346 0.23595514
H -0.06653759 0.95725999 -1.20059602
H -1.10594341 1.01730894 0.32278733
H 0.06653759 -0.95725999 1.20059602
H 1.10594341 -1.01730894 -0.32278733
18
Properties=species:S:1:pos:R:3 species_id=15-TS rxn=15 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-384.4846112 energy_b2gp_plyp_d4=-384.7638597 energy_b2plyp_d4=-384.8389667 energy_b3lyp_d4=-385.1595891 energy_b3pw91_d4=-384.9992052 energy_b97_d3_op=-384.9989352 energy_b97m_v=-385.0823827 energy_blyp_d4=-385.0301623 energy_cam_b3lyp_d4=-384.9509727 energy_hf_d4=-382.8401042 energy_kappapr2scan50_d4=-384.7749709 energy_lc_omegapbe08_d3_bj=-384.863625 energy_lrc_omegapbe_d3_bj=-384.8021837 energy_lrc_omegapbeh_d3=-384.7461138 energy_m05_2x_d3=-385.0673005 energy_m06_d4=-384.8766185 energy_m06_2x_d3=-384.9490172 energy_m06_hf_d3=-385.0354923 energy_m06_l_d4=-385.0768749 energy_mn15_d3=-384.8733005 energy_mpw2plyp_d4=-384.8310659 energy_o3lyp_d4=-385.0015085 energy_olyp_d3_bj=-385.0604176 energy_pbe_d4=-384.6697579 energy_pbe0_d3_op=-384.6785556 energy_pbe0_dh_d3_bj=-384.6997321 energy_pbe_qidh_d3_bj=-384.6360087 energy_pr2scan50_d4=-384.7870606 energy_pr2scan69_d4=-384.7254502 energy_pb6b95_d3_bj=-385.5894734 energy_pw91_d4=-384.9970806 energy_pwpb95_d4=-384.8623325 energy_r2scan_d4=-384.9222758 energy_r2scan0_d4=-384.8664139 energy_r2scan50_d4=-384.8180289 energy_r2scanh_d4=-384.8989452 energy_rev_dsd_pbep86_d4=-384.460509 energy_tpss_d4=-385.2020258 energy_tpssh_d4=-385.15546 energy_omegab97m_2_v=-385.2823037 energy_omegab97m_v=-384.9436648 energy_omegab97x_d4=-385.0114637 energy_omegab97x_2_d3_bj=-384.2661172 energy_omegab97x_v=-384.9873159 energy_omegam06_d3=-385.0021879 energy_omegar2scan_d4=-384.9195268 energy_x3lyp_d4=-384.9794077 pbc="F F F"
C -1.09529372 1.72850328 -1.42337778
C 0.06469377 0.79251617 -1.63314805
O 0.58958806 0.62346563 -2.71224992
C 0.56373072 0.06089498 -0.42247729
O 0.03053063 0.28973040 0.68151135
C -1.50596715 -0.88170235 1.25131581
C -2.27119156 0.03213731 2.06943471
H -1.38324766 2.16629411 -2.37595839
H -1.94009758 1.19649165 -0.98059049
H -0.82038130 2.51243172 -0.71567239
H -0.91880819 -1.65995123 1.73073145
H -1.88567720 -1.15770758 0.26852122
H -3.13576134 -0.30827127 2.62816352
H -1.97330049 1.06954151 2.15449872
C 1.62217145 -0.97958192 -0.59538860
H 1.16189443 -1.92074373 -0.91659421
H 2.33027194 -0.69369215 -1.37143574
H 2.13234619 -1.14959553 0.35117407
19
Properties=species:S:1:pos:R:3 species_id=16-P1 rxn=16 role=P1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-459.6884708 energy_b2gp_plyp_d4=-460.0125437 energy_b2plyp_d4=-460.0962514 energy_b3lyp_d4=-460.4534132 energy_b3pw91_d4=-460.2658526 energy_b97_d3_op=-460.2647464 energy_b97m_v=-460.3477716 energy_blyp_d4=-460.3120785 energy_cam_b3lyp_d4=-460.2323114 energy_hf_d4=-457.7818633 energy_kappapr2scan50_d4=-460.017035 energy_lc_omegapbe08_d3_bj=-460.1255236 energy_lrc_omegapbe_d3_bj=-460.0474566 energy_lrc_omegapbeh_d3=-459.97833 energy_m05_2x_d3=-460.3637666 energy_m06_d4=-460.1407354 energy_m06_2x_d3=-460.2302337 energy_m06_hf_d3=-460.341363 energy_m06_l_d4=-460.3539069 energy_mn15_d3=-460.1443764 energy_mpw2plyp_d4=-460.0883597 energy_o3lyp_d4=-460.2672138 energy_olyp_d3_bj=-460.3324341 energy_pbe_d4=-459.8890156 energy_pbe0_d3_op=-459.8997853 energy_pbe0_dh_d3_bj=-459.9259799 energy_pbe_qidh_d3_bj=-459.8593476 energy_pr2scan50_d4=-460.0286178 energy_pr2scan69_d4=-459.9640253 energy_pb6b95_d3_bj=-460.9694062 energy_pw91_d4=-460.2706306 energy_pwpb95_d4=-460.1272427 energy_r2scan_d4=-460.1795343 energy_r2scan0_d4=-460.1171056 energy_r2scan50_d4=-460.0626498 energy_r2scanh_d4=-460.1534887 energy_rev_dsd_pbep86_d4=-459.6592725 energy_tpss_d4=-460.5011385 energy_tpssh_d4=-460.4478779 energy_omegab97m_2_v=-460.6143245 energy_omegab97m_v=-460.2269193 energy_omegab97x_d4=-460.2933227 energy_omegab97x_2_d3_bj=-459.4454759 energy_omegab97x_v=-460.2650799 energy_omegam06_d3=-460.2861622 energy_omegar2scan_d4=-460.1835421 energy_x3lyp_d4=-460.2500701 pbc="F F F"
C 0.81208596 0.57625428 -2.41675865
C -0.19518300 0.03380691 -1.42765429
O -1.39119321 -0.09916781 -1.72934145
C 0.29568127 -0.32470814 -0.14024619
O 1.61410531 -0.25594967 0.06268159
O -0.39196740 -0.80647258 0.88431198
C -1.82970367 -0.57602137 1.00754151
C 2.12026326 -0.50367123 1.36603078
C -2.15973721 0.86120516 1.06500913
H 0.27453463 0.86949096 -3.31579537
H 1.34970205 1.43568574 -2.01289077
H 1.55756452 -0.17943936 -2.67232858
H -2.05873222 -1.07984046 1.94671230
H -2.33026252 -1.06833740 0.17973591
H 3.19209753 -0.33738028 1.29628442
H 1.68295234 0.18283289 2.09249565
H 1.92199559 -1.52971474 1.67672154
H -1.91434586 1.43946394 1.94627142
H -2.54985735 1.36196417 0.19121905
13
Properties=species:S:1:pos:R:3 species_id=16-R1 rxn=16 role=R1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-381.1976062 energy_b2gp_plyp_d4=-381.4602454 energy_b2plyp_d4=-381.5305183 energy_b3lyp_d4=-381.8124524 energy_b3pw91_d4=-381.6565135 energy_b97_d3_op=-381.6616069 energy_b97m_v=-381.7212599 energy_blyp_d4=-381.7291522 energy_cam_b3lyp_d4=-381.6409643 energy_hf_d4=-379.6955113 energy_kappapr2scan50_d4=-381.4564102 energy_lc_omegapbe08_d3_bj=-381.534274 energy_lrc_omegapbe_d3_bj=-381.4800697 energy_lrc_omegapbeh_d3=-381.4217689 energy_m05_2x_d3=-381.7360854 energy_m06_d4=-381.5701624 energy_m06_2x_d3=-381.629723 energy_m06_hf_d3=-381.7021981 energy_m06_l_d4=-381.7424614 energy_mn15_d3=-381.5606528 energy_mpw2plyp_d4=-381.5237203 energy_o3lyp_d4=-381.6718321 energy_olyp_d3_bj=-381.7306249 energy_pbe_d4=-381.377915 energy_pbe0_d3_op=-381.366756 energy_pbe0_dh_d3_bj=-381.3781028 energy_pbe_qidh_d3_bj=-381.3258345 energy_pr2scan50_d4=-381.465317 energy_pr2scan69_d4=-381.4109851 energy_pb6b95_d3_bj=-382.2379179 energy_pw91_d4=-381.6845428 energy_pwpb95_d4=-381.5552321 energy_r2scan_d4=-381.602946 energy_r2scan0_d4=-381.5408132 energy_r2scan50_d4=-381.4901393 energy_r2scanh_d4=-381.5763537 energy_rev_dsd_pbep86_d4=-381.1709523 energy_tpss_d4=-381.8575087 energy_tpssh_d4=-381.8074204 energy_omegab97m_2_v=-381.9444844 energy_omegab97m_v=-381.6411033 energy_omegab97x_d4=-381.6814941 energy_omegab97x_2_d3_bj=-381.0144418 energy_omegab97x_v=-381.6553756 energy_omegam06_d3=-381.6801109 energy_omegar2scan_d4=-381.5898609 energy_x3lyp_d4=-381.6540228 pbc="F F F"
C -2.40133947 -0.06392339 -0.02486394
C -1.05212737 0.57504921 -0.15357845
O -1.00236674 1.82284462 -0.44816813
C 0.17050286 -0.17883449 0.04516073
O 1.25967703 0.59333373 -0.11927401
O 0.19874157 -1.35798701 0.32456965
C 2.51078100 -0.06349443 0.05686706
H -2.98589557 0.41718360 0.76178420
H -2.95666852 0.00805897 -0.96210327
H -2.23100056 -1.11005522 0.22625738
H 3.26629621 0.69960041 -0.11015617
H 2.59702682 -0.46720377 1.06584786
H 2.62637274 -0.87457122 -0.66234290
19
Properties=species:S:1:pos:R:3 species_id=16-TS rxn=16 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-459.6467706 energy_b2gp_plyp_d4=-459.9708396 energy_b2plyp_d4=-460.0579749 energy_b3lyp_d4=-460.4183617 energy_b3pw91_d4=-460.2277165 energy_b97_d3_op=-460.229243 energy_b97m_v=-460.3139566 energy_blyp_d4=-460.2856621 energy_cam_b3lyp_d4=-460.1895686 energy_hf_d4=-457.7327674 energy_kappapr2scan50_d4=-459.9748981 energy_lc_omegapbe08_d3_bj=-460.0725576 energy_lrc_omegapbe_d3_bj=-460.002924 energy_lrc_omegapbeh_d3=-459.9343589 energy_m05_2x_d3=-460.3177774 energy_m06_d4=-460.1033766 energy_m06_2x_d3=-460.1828871 energy_m06_hf_d3=-460.2823951 energy_m06_l_d4=-460.3223211 energy_mn15_d3=-460.0976261 energy_mpw2plyp_d4=-460.0485409 energy_o3lyp_d4=-460.2343042 energy_olyp_d3_bj=-460.3026511 energy_pbe_d4=-459.8580282 energy_pbe0_d3_op=-459.8594007 energy_pbe0_dh_d3_bj=-459.880146 energy_pbe_qidh_d3_bj=-459.8118645 energy_pr2scan50_d4=-459.9866987 energy_pr2scan69_d4=-459.9179561 energy_pb6b95_d3_bj=-460.9294077 energy_pw91_d4=-460.2397748 energy_pwpb95_d4=-460.0850301 energy_r2scan_d4=-460.1472114 energy_r2scan0_d4=-460.0765665 energy_r2scan50_d4=-460.0144947 energy_r2scanh_d4=-460.1178209 energy_rev_dsd_pbep86_d4=-459.615519 energy_tpss_d4=-460.469451 energy_tpssh_d4=-460.4124778 energy_omegab97m_2_v=-460.5699155 energy_omegab97m_v=-460.1829093 energy_omegab97x_d4=-460.2484741 energy_omegab97x_2_d3_bj=-459.4022369 energy_omegab97x_v=-460.2186259 energy_omegam06_d3=-460.2414891 energy_omegar2scan_d4=-460.139926 energy_x3lyp_d4=-460.2142162 pbc="F F F"
C 0.44225242 0.90208336 -2.60489721
C 0.18401337 1.05747183 -1.13053236
O -0.39397048 2.01049711 -0.65662438
C 0.65265170 -0.02455989 -0.21906117
O 0.60284739 0.06597087 1.01498459
C -1.14200206 -0.19825433 1.86161666
C -0.78715349 -0.35857936 3.25469828
H 0.09541433 1.79284721 -3.12316298
H 1.50546807 0.74531259 -2.79439271
H -0.07881052 0.02185000 -2.98660681
H -1.48811978 -1.06898026 1.30654922
H -1.57724813 0.74020950 1.52908263
H -1.55135227 -0.43250718 4.01987801
H 0.25183776 -0.34615954 3.55906408
O 1.01136720 -1.16065840 -0.84927548
C 1.51400212 -2.20219164 -0.02373937
H 0.76063839 -2.53446646 0.69128163
H 1.77563137 -3.01587313 -0.69517844
H 2.39594620 -1.86690966 0.52435699
20
Properties=species:S:1:pos:R:3 species_id=17-P1 rxn=17 role=P1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-646.9032872 energy_b2gp_plyp_d4=-647.3519905 energy_b2plyp_d4=-647.4676485 energy_b3lyp_d4=-647.9248276 energy_b3pw91_d4=-647.6657364 energy_b97_d3_op=-647.6731941 energy_b97m_v=-647.7770802 energy_blyp_d4=-647.7774827 energy_cam_b3lyp_d4=-647.6496725 energy_hf_d4=-644.3479945 energy_kappapr2scan50_d4=-647.339651 energy_lc_omegapbe08_d3_bj=-647.4703434 energy_lrc_omegapbe_d3_bj=-647.3781771 energy_lrc_omegapbeh_d3=-647.2802625 energy_m05_2x_d3=-647.8225116 energy_m06_d4=-647.5279282 energy_m06_2x_d3=-647.6449617 energy_m06_hf_d3=-647.7781982 energy_m06_l_d4=-647.8000659 energy_mn15_d3=-647.5310141 energy_mpw2plyp_d4=-647.4562379 energy_o3lyp_d4=-647.6837886 energy_olyp_d3_bj=-647.7817445 energy_pbe_d4=-647.1896408 energy_pbe0_d3_op=-647.1843666 energy_pbe0_dh_d3_bj=-647.2106144 energy_pbe_qidh_d3_bj=-647.1256119 energy_pr2scan50_d4=-647.3537798 energy_pr2scan69_d4=-647.2640115 energy_pb6b95_d3_bj=-648.661342 energy_pw91_d4=-647.7072448 energy_pwpb95_d4=-647.5137094 energy_r2scan_d4=-647.5731712 energy_r2scan0_d4=-647.4772622 energy_r2scan50_d4=-647.3924697 energy_r2scanh_d4=-647.5333173 energy_rev_dsd_pbep86_d4=-646.8604618 energy_tpss_d4=-647.9948447 energy_tpssh_d4=-647.9170596 energy_omegab97m_2_v=-648.1769247 energy_omegab97m_v=-647.6691201 energy_omegab97x_d4=-647.7195944 energy_omegab97x_2_d3_bj=-646.6124563 energy_omegab97x_v=-647.6802486 energy_omegam06_d3=-647.7253245 energy_omegar2scan_d4=-647.5605048 energy_x3lyp_d4=-647.6617067 pbc="F F F"
C -2.77390525 0.88555003 -0.49977010
C -1.28380491 0.62799542 -0.54346370
C -0.68747381 -0.11740241 0.52418865
C -1.42321791 -0.75612701 1.64696127
O 0.62429105 -0.35809190 0.59592292
C 1.60691634 0.36621359 -0.16377738
C 1.94268213 -0.24676984 -1.46565497
O 3.09570748 -0.95303968 -1.31370927
C 3.62956032 -0.65486992 -0.09462209
O 2.80165831 0.18675153 0.55971515
O 4.66081428 -1.06078567 0.30824139
O -0.60632241 1.04999943 -1.48688665
H -3.08225027 1.33598963 0.44502450
H -3.33531012 -0.04302162 -0.62479442
H -3.02393455 1.55766404 -1.31699081
H -1.10669340 -1.79597120 1.75168783
H -2.49895405 -0.73013703 1.49799318
H -1.18887132 -0.25268136 2.58957693
H 1.33955574 1.41830781 -0.18705811
H 1.30945233 -0.45937384 -2.30558432
8
Properties=species:S:1:pos:R:3 species_id=17-R1 rxn=17 role=R1 multiplicity=singlet spin_multiplicity=1 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-340.8340895 energy_b2gp_plyp_d4=-341.0638922 energy_b2plyp_d4=-341.1239067 energy_b3lyp_d4=-341.3447342 energy_b3pw91_d4=-341.2077065 energy_b97_d3_op=-341.2157579 energy_b97m_v=-341.2623004 energy_blyp_d4=-341.2894494 energy_cam_b3lyp_d4=-341.2127127 energy_hf_d4=-339.5196509 energy_kappapr2scan50_d4=-341.0464051 energy_lc_omegapbe08_d3_bj=-341.1017125 energy_lrc_omegapbe_d3_bj=-341.0629548 energy_lrc_omegapbeh_d3=-341.0082181 energy_m05_2x_d3=-341.2986294 energy_m06_d4=-341.1558835 energy_m06_2x_d3=-341.2119841 energy_m06_hf_d3=-341.2750256 energy_m06_l_d4=-341.2866616 energy_mn15_d3=-341.1520525 energy_mpw2plyp_d4=-341.1167783 energy_o3lyp_d4=-341.2288904 energy_olyp_d3_bj=-341.276748 energy_pbe_d4=-340.9788567 energy_pbe0_d3_op=-340.965814 energy_pbe0_dh_d3_bj=-340.9730871 energy_pbe_qidh_d3_bj=-340.9359966 energy_pr2scan50_d4=-341.0525277 energy_pr2scan69_d4=-341.0091676 energy_pb6b95_d3_bj=-341.7367449 energy_pw91_d4=-341.2439051 energy_pwpb95_d4=-341.1491927 energy_r2scan_d4=-341.1674506 energy_r2scan0_d4=-341.1112395 energy_r2scan50_d4=-341.0604165 energy_r2scanh_d4=-341.1442614 energy_rev_dsd_pbep86_d4=-340.8089024 energy_tpss_d4=-341.3828394 energy_tpssh_d4=-341.3394812 energy_omegab97m_2_v=-341.4863455 energy_omegab97m_v=-341.2332615 energy_omegab97x_d4=-341.2410237 energy_omegab97x_2_d3_bj=-340.6969482 energy_omegab97x_v=-341.2198524 energy_omegam06_d3=-341.2521023 energy_omegar2scan_d4=-341.1526885 energy_x3lyp_d4=-341.2149023 pbc="F F F"
C 0.14442000 -0.81294664 0.63313487
C -0.84757777 0.05974346 0.60057458
O 1.04235934 -0.49250355 -0.35460354
O -0.60720364 0.95868331 -0.40884202
C 0.56763127 0.60805948 -0.99592881
O 1.08471551 1.16190480 -1.90313273
H 0.35904104 -1.66616486 1.24894689
H -1.74338574 0.18322299 1.17985076
20
Properties=species:S:1:pos:R:3 species_id=17-TS rxn=17 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-646.8599935 energy_b2gp_plyp_d4=-647.3115676 energy_b2plyp_d4=-647.4334413 energy_b3lyp_d4=-647.8984897 energy_b3pw91_d4=-647.6356944 energy_b97_d3_op=-647.6469857 energy_b97m_v=-647.7535692 energy_blyp_d4=-647.7684297 energy_cam_b3lyp_d4=-647.611122 energy_hf_d4=-644.2929472 energy_kappapr2scan50_d4=-647.2971084 energy_lc_omegapbe08_d3_bj=-647.4170426 energy_lrc_omegapbe_d3_bj=-647.3380648 energy_lrc_omegapbeh_d3=-647.2409818 energy_m05_2x_d3=-647.7804206 energy_m06_d4=-647.4961626 energy_m06_2x_d3=-647.6029529 energy_m06_hf_d3=-647.7249896 energy_m06_l_d4=-647.7829465 energy_mn15_d3=-647.4920486 energy_mpw2plyp_d4=-647.41966 energy_o3lyp_d4=-647.6624085 energy_olyp_d3_bj=-647.7692927 energy_pbe_d4=-647.1755754 energy_pbe0_d3_op=-647.1503544 energy_pbe0_dh_d3_bj=-647.1675611 energy_pbe_qidh_d3_bj=-647.0778568 energy_pr2scan50_d4=-647.3116946 energy_pr2scan69_d4=-647.2151006 energy_pb6b95_d3_bj=-648.6312966 energy_pw91_d4=-647.6929434 energy_pwpb95_d4=-647.4777028 energy_r2scan_d4=-647.5492393 energy_r2scan0_d4=-647.4380587 energy_r2scan50_d4=-647.3426233 energy_r2scanh_d4=-647.5025892 energy_rev_dsd_pbep86_d4=-646.815333 energy_tpss_d4=-647.9781004 energy_tpssh_d4=-647.8920663 energy_omegab97m_2_v=-648.1377075 energy_omegab97m_v=-647.6296523 energy_omegab97x_d4=-647.6779092 energy_omegab97x_2_d3_bj=-646.5688878 energy_omegab97x_v=-647.6378032 energy_omegam06_d3=-647.6859594 energy_omegar2scan_d4=-647.517241 energy_x3lyp_d4=-647.6339184 pbc="F F F"
C -0.45978980 2.53759921 2.17386846
C -0.80716037 1.07799928 2.33190948
O -1.08266292 0.58506322 3.42361911
C -0.80435609 0.25978319 1.13707595
C -1.12001367 -1.19574746 1.21596760
O -0.48665246 0.82913230 0.00685358
C -0.91171286 -0.05963437 -1.77647119
C 0.16598442 -0.88975720 -1.85959024
O 1.14298816 -0.25417938 -2.54012476
C 0.63867559 0.94904450 -2.96784332
O -0.65172120 1.03016986 -2.54018362
O 1.21787028 1.74936222 -3.60387170
H -0.53164421 3.02828192 3.14177744
H 0.55296279 2.64737544 1.78023779
H -1.13403221 3.01902167 1.46289315
H -1.93145430 -1.47205385 0.53593193
H -0.24223127 -1.79795623 0.96074618
H -1.41849283 -1.43145362 2.23472583
H -1.93553526 -0.25869686 -1.52044973
H 0.37067287 -1.85897183 -1.44476695
13
Properties=species:S:1:pos:R:3 species_id=18-P1 rxn=18 role=P1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-554.6871965 energy_b2gp_plyp_d4=-555.0955375 energy_b2plyp_d4=-555.1702206 energy_b3lyp_d4=-555.4733528 energy_b3pw91_d4=-555.3587449 energy_b97_d3_op=-555.3222548 energy_b97m_v=-555.3129518 energy_blyp_d4=-555.3630367 energy_cam_b3lyp_d4=-555.3564257 energy_hf_d4=-553.7226688 energy_kappapr2scan50_d4=-555.1247784 energy_lc_omegapbe08_d3_bj=-555.2096599 energy_lrc_omegapbe_d3_bj=-555.1548809 energy_lrc_omegapbeh_d3=-555.1431333 energy_m05_2x_d3=-555.3961953 energy_m06_d4=-555.2769864 energy_m06_2x_d3=-555.326255 energy_m06_hf_d3=-555.4105922 energy_m06_l_d4=-555.3814704 energy_mn15_d3=-555.2639286 energy_mpw2plyp_d4=-555.1794137 energy_o3lyp_d4=-555.3779566 energy_olyp_d3_bj=-555.4247067 energy_pbe_d4=-555.0461048 energy_pbe0_d3_op=-555.1002447 energy_pbe0_dh_d3_bj=-555.105541 energy_pbe_qidh_d3_bj=-555.005832 energy_pr2scan50_d4=-555.1542699 energy_pr2scan69_d4=-555.0654346 energy_pb6b95_d3_bj=-555.9423363 energy_pw91_d4=-555.3550891 energy_pwpb95_d4=-555.2540638 energy_r2scan_d4=-555.3100496 energy_r2scan0_d4=-555.2945011 energy_r2scan50_d4=-555.2827029 energy_r2scanh_d4=-555.3033167 energy_rev_dsd_pbep86_d4=-554.823601 energy_tpss_d4=-555.4797885 energy_tpssh_d4=-555.4603379 energy_omegab97m_2_v=-555.560111 energy_omegab97m_v=-555.2965147 energy_omegab97x_d4=-555.3729343 energy_omegab97x_2_d3_bj=-554.5558993 energy_omegab97x_v=-555.3074691 energy_omegam06_d3=-555.354677 energy_omegar2scan_d4=-555.3069761 energy_x3lyp_d4=-555.3369021 pbc="F F F"
C 1.90733279 -0.12752195 0.14445103
C 0.51796966 0.47701869 -0.03778228
C -0.56578554 -0.52204188 -0.09472667
C -1.98514271 -0.15235319 0.12639001
S 0.48161665 1.61492082 -1.48558593
H 2.66791431 0.64968276 0.20512947
H 2.15394368 -0.78305726 -0.69263898
H 1.93385703 -0.72387967 1.05857477
H 0.32343099 1.18805666 0.77886997
H -0.33350168 -1.48330116 -0.54061272
H -2.09170040 0.54491553 0.96279517
H -2.59998612 -1.02961134 0.33009278
H -2.40984866 0.34707200 -0.75495663
1
Properties=species:S:1:pos:R:3 species_id=18-R2 rxn=18 role=R2 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-397.6785062 energy_b2gp_plyp_d4=-397.9619291 energy_b2plyp_d4=-398.0058686 energy_b3lyp_d4=-398.145848 energy_b3pw91_d4=-398.091065 energy_b97_d3_op=-398.0614326 energy_b97m_v=-398.0009886 energy_blyp_d4=-398.131033 energy_cam_b3lyp_d4=-398.1403911 energy_hf_d4=-397.5129958 energy_kappapr2scan50_d4=-397.9672823 energy_lc_omegapbe08_d3_bj=-397.9963758 energy_lrc_omegapbe_d3_bj=-397.9783973 energy_lrc_omegapbeh_d3=-397.9903758 energy_m05_2x_d3=-398.1112678 energy_m06_d4=-398.0950499 energy_m06_2x_d3=-398.1009471 energy_m06_hf_d3=-398.1309291 energy_m06_l_d4=-398.0958413 energy_mn15_d3=-398.0770292 energy_mpw2plyp_d4=-398.0177062 energy_o3lyp_d4=-398.1217994 energy_olyp_d3_bj=-398.1414744 energy_pbe_d4=-397.9518135 energy_pbe0_d3_op=-397.9858379 energy_pbe0_dh_d3_bj=-397.9684957 energy_pbe_qidh_d3_bj=-397.9050884 energy_pr2scan50_d4=-397.9895274 energy_pr2scan69_d4=-397.9273229 energy_pb6b95_d3_bj=-398.4330633 energy_pw91_d4=-398.112511 energy_pwpb95_d4=-398.0747923 energy_r2scan_d4=-398.0962007 energy_r2scan0_d4=-398.0953346 energy_r2scan50_d4=-398.0950201 energy_r2scanh_d4=-398.0957872 energy_rev_dsd_pbep86_d4=-397.8190614 energy_tpss_d4=-398.1332868 energy_tpssh_d4=-398.1293665 energy_omegab97m_2_v=-398.1833358 energy_omegab97m_v=-398.0895828 energy_omegab97x_d4=-398.1097584 energy_omegab97x_2_d3_bj=-397.6669934 energy_omegab97x_v=-398.0495623 energy_omegam06_d3=-398.1071057 energy_omegar2scan_d4=-398.0814095 energy_x3lyp_d4=-398.09963 pbc="F F F"
S 0.00000000 0.00000000 0.00000000
13
Properties=species:S:1:pos:R:3 species_id=18-TS rxn=18 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-554.6754678 energy_b2gp_plyp_d4=-555.082615 energy_b2plyp_d4=-555.1591941 energy_b3lyp_d4=-555.4648252 energy_b3pw91_d4=-555.3462259 energy_b97_d3_op=-555.3125833 energy_b97m_v=-555.3013033 energy_blyp_d4=-555.3587201 energy_cam_b3lyp_d4=-555.3434531 energy_hf_d4=-553.7085022 energy_kappapr2scan50_d4=-555.107973 energy_lc_omegapbe08_d3_bj=-555.1873394 energy_lrc_omegapbe_d3_bj=-555.1365601 energy_lrc_omegapbeh_d3=-555.1262053 energy_m05_2x_d3=-555.3842698 energy_m06_d4=-555.2649685 energy_m06_2x_d3=-555.313505 energy_m06_hf_d3=-555.40239 energy_m06_l_d4=-555.371215 energy_mn15_d3=-555.2509821 energy_mpw2plyp_d4=-555.1677317 energy_o3lyp_d4=-555.3665723 energy_olyp_d3_bj=-555.4144783 energy_pbe_d4=-555.0360231 energy_pbe0_d3_op=-555.0858931 energy_pbe0_dh_d3_bj=-555.0884129 energy_pbe_qidh_d3_bj=-554.9879131 energy_pr2scan50_d4=-555.1378402 energy_pr2scan69_d4=-555.047711 energy_pb6b95_d3_bj=-555.9322441 energy_pw91_d4=-555.3454024 energy_pwpb95_d4=-555.2424928 energy_r2scan_d4=-555.296767 energy_r2scan0_d4=-555.2781593 energy_r2scan50_d4=-555.2638007 energy_r2scanh_d4=-555.2887521 energy_rev_dsd_pbep86_d4=-554.8084277 energy_tpss_d4=-555.4716821 energy_tpssh_d4=-555.4501782 energy_omegab97m_2_v=-555.5467163 energy_omegab97m_v=-555.2827814 energy_omegab97x_d4=-555.3561056 energy_omegab97x_2_d3_bj=-554.5410293 energy_omegab97x_v=-555.2909242 energy_omegam06_d3=-555.3403909 energy_omegar2scan_d4=-555.2887052 energy_x3lyp_d4=-555.3279032 pbc="F F F"
C -0.39480867 0.40696936 0.87444117
C 0.87225064 0.11990128 0.42941691
C 1.17186085 -0.82407457 -0.70412372
C -1.66065539 0.15693146 0.13410637
S 1.37140336 2.18246485 -0.56745322
H -0.48202415 0.95410832 1.80678816
H 1.67369744 0.24091062 1.14986454
H 2.20993706 -0.73055450 -1.01639289
H 1.00345845 -1.85433142 -0.37773845
H 0.54085789 -0.64174511 -1.57350511
H -2.06362317 1.09770183 -0.25531196
H -1.53256699 -0.52775815 -0.70291063
H -2.41871817 -0.25725488 0.80281984
11
Properties=species:S:1:pos:R:3 species_id=19-P1 rxn=19 role=P1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-553.4462171 energy_b2gp_plyp_d4=-553.8585855 energy_b2plyp_d4=-553.9348399 energy_b3lyp_d4=-554.2297946 energy_b3pw91_d4=-554.1113596 energy_b97_d3_op=-554.0801181 energy_b97m_v=-554.0717863 energy_blyp_d4=-554.1370255 energy_cam_b3lyp_d4=-554.1154945 energy_hf_d4=-552.5210108 energy_kappapr2scan50_d4=-553.8793846 energy_lc_omegapbe08_d3_bj=-553.9498567 energy_lrc_omegapbe_d3_bj=-553.9053626 energy_lrc_omegapbeh_d3=-553.8957078 energy_m05_2x_d3=-554.158029 energy_m06_d4=-554.0366158 energy_m06_2x_d3=-554.0896119 energy_m06_hf_d3=-554.176071 energy_m06_l_d4=-554.1371765 energy_mn15_d3=-554.0266033 energy_mpw2plyp_d4=-553.9434606 energy_o3lyp_d4=-554.1373263 energy_olyp_d3_bj=-554.1864189 energy_pbe_d4=-553.8139888 energy_pbe0_d3_op=-553.8591613 energy_pbe0_dh_d3_bj=-553.8601438 energy_pbe_qidh_d3_bj=-553.7607474 energy_pr2scan50_d4=-553.9098406 energy_pr2scan69_d4=-553.8191284 energy_pb6b95_d3_bj=-554.7013007 energy_pw91_d4=-554.1189217 energy_pwpb95_d4=-554.0181326 energy_r2scan_d4=-554.0707895 energy_r2scan0_d4=-554.051134 energy_r2scan50_d4=-554.0356046 energy_r2scanh_d4=-554.0623617 energy_rev_dsd_pbep86_d4=-553.5845472 energy_tpss_d4=-554.239174 energy_tpssh_d4=-554.2168318 energy_omegab97m_2_v=-554.3197471 energy_omegab97m_v=-554.0665934 energy_omegab97x_d4=-554.1268087 energy_omegab97x_2_d3_bj=-553.333072 energy_omegab97x_v=-554.0627093 energy_omegam06_d3=-554.115576 energy_omegar2scan_d4=-554.056453 energy_x3lyp_d4=-554.0985025 pbc="F F F"
C -0.70321208 0.42281828 -0.04624327
C 0.62339094 -0.26568705 0.13503677
C 1.26874737 -0.66482624 -1.11885303
C -1.71644847 0.31037009 0.80382298
S 1.52441120 1.11385952 0.98355315
H -0.78493878 1.05928935 -0.92126463
H 0.53797950 -1.09224526 0.83798774
H 1.20642621 -0.01935697 -1.98498750
H 1.96284808 -1.49278970 -1.13832704
H -2.65016196 0.83082176 0.63521023
H -1.64400301 -0.30714478 1.69174562
10
Properties=species:S:1:pos:R:3 species_id=19-R1 rxn=19 role=R1 multiplicity=singlet spin_multiplicity=1 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-155.7671773 energy_b2gp_plyp_d4=-155.8949817 energy_b2plyp_d4=-155.9268295 energy_b3lyp_d4=-156.0794636 energy_b3pw91_d4=-156.0096598 energy_b97_d3_op=-156.0093714 energy_b97m_v=-156.0635428 energy_blyp_d4=-156.0002071 energy_cam_b3lyp_d4=-155.9708134 energy_hf_d4=-155.0128081 energy_kappapr2scan50_d4=-155.9030475 energy_lc_omegapbe08_d3_bj=-155.9399063 energy_lrc_omegapbe_d3_bj=-155.9145152 energy_lrc_omegapbeh_d3=-155.8922026 energy_m05_2x_d3=-156.0390278 energy_m06_d4=-155.9337527 energy_m06_2x_d3=-155.9836552 energy_m06_hf_d3=-156.0429165 energy_m06_l_d4=-156.0352558 energy_mn15_d3=-155.9403715 energy_mpw2plyp_d4=-155.9234734 energy_o3lyp_d4=-156.0104254 energy_olyp_d3_bj=-156.0320953 energy_pbe_d4=-155.8469605 energy_pbe0_d3_op=-155.861032 energy_pbe0_dh_d3_bj=-155.8761945 energy_pbe_qidh_d3_bj=-155.8466417 energy_pr2scan50_d4=-155.9113864 energy_pr2scan69_d4=-155.8871071 energy_pb6b95_d3_bj=-156.2633309 energy_pw91_d4=-155.9916047 energy_pwpb95_d4=-155.9398142 energy_r2scan_d4=-155.9587555 energy_r2scan0_d4=-155.941487 energy_r2scan50_d4=-155.9269564 energy_r2scanh_d4=-155.9514808 energy_rev_dsd_pbep86_d4=-155.7635769 energy_tpss_d4=-156.0945306 energy_tpssh_d4=-156.0770751 energy_omegab97m_2_v=-156.1321347 energy_omegab97m_v=-155.9712366 energy_omegab97x_d4=-156.0088033 energy_omegab97x_2_d3_bj=-155.6619104 energy_omegab97x_v=-156.0041839 energy_omegam06_d3=-156.0044719 energy_omegar2scan_d4=-155.962452 energy_x3lyp_d4=-155.9934591 pbc="F F F"
C -0.55920777 -0.46677921 -0.00000001
C 0.55920777 0.46677921 0.00000001
C 1.83585288 0.09786720 0.00000001
C -1.83585288 -0.09786720 -0.00000002
H -0.30606818 -1.52354215 -0.00000000
H 0.30606818 1.52354215 -0.00000000
H 2.63657240 0.82573968 -0.00000001
H 2.11995234 -0.94872747 0.00000000
H -2.63657240 -0.82573968 0.00000000
H -2.11995234 0.94872747 0.00000001
11
Properties=species:S:1:pos:R:3 species_id=19-TS rxn=19 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-553.438595 energy_b2gp_plyp_d4=-553.8496623 energy_b2plyp_d4=-553.9277345 energy_b3lyp_d4=-554.2252227 energy_b3pw91_d4=-554.102895 energy_b97_d3_op=-554.0746387 energy_b97m_v=-554.064105 energy_blyp_d4=-554.1360386 energy_cam_b3lyp_d4=-554.106956 energy_hf_d4=-552.5132064 energy_kappapr2scan50_d4=-553.8669706 energy_lc_omegapbe08_d3_bj=-553.9322169 energy_lrc_omegapbe_d3_bj=-553.8913601 energy_lrc_omegapbeh_d3=-553.8832051 energy_m05_2x_d3=-554.1504135 energy_m06_d4=-554.0295105 energy_m06_2x_d3=-554.0811861 energy_m06_hf_d3=-554.1704322 energy_m06_l_d4=-554.1307143 energy_mn15_d3=-554.0178184 energy_mpw2plyp_d4=-553.9359038 energy_o3lyp_d4=-554.1300833 energy_olyp_d3_bj=-554.1797656 energy_pbe_d4=-553.807618 energy_pbe0_d3_op=-553.849318 energy_pbe0_dh_d3_bj=-553.8474827 energy_pbe_qidh_d3_bj=-553.7471827 energy_pr2scan50_d4=-553.8979365 energy_pr2scan69_d4=-553.8053251 energy_pb6b95_d3_bj=-554.6953464 energy_pw91_d4=-554.1129831 energy_pwpb95_d4=-554.010432 energy_r2scan_d4=-554.0617681 energy_r2scan0_d4=-554.0394906 energy_r2scan50_d4=-554.0218526 energy_r2scanh_d4=-554.0522328 energy_rev_dsd_pbep86_d4=-553.5731089 energy_tpss_d4=-554.2341397 energy_tpssh_d4=-554.2102487 energy_omegab97m_2_v=-554.3106344 energy_omegab97m_v=-554.0570441 energy_omegab97x_d4=-554.1146773 energy_omegab97x_2_d3_bj=-553.3220355 energy_omegab97x_v=-554.0505488 energy_omegam06_d3=-554.1058017 energy_omegar2scan_d4=-554.0430168 energy_x3lyp_d4=-554.0936686 pbc="F F F"
C -0.74142386 0.34719159 -0.08269294
C 0.52977077 -0.38556669 0.04068811
C 1.31352076 -0.63805638 -1.06209055
C -1.69297799 0.32989079 0.84388868
S 1.57268755 1.38658393 1.02132158
H -0.87473323 0.92165226 -0.99385071
H 0.61599100 -1.04563119 0.89537067
H 1.15799701 -0.09781197 -1.98720852
H 2.15941559 -1.30865917 -1.00427197
H -2.61853357 0.87375661 0.71038939
H -1.57150432 -0.22643144 1.76630576
11
Properties=species:S:1:pos:R:3 species_id=20-P1 rxn=20 role=P1 multiplicity=doublet spin_multiplicity=2 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-231.2183894 energy_b2gp_plyp_d4=-231.4228271 energy_b2plyp_d4=-231.4709647 energy_b3lyp_d4=-231.6808142 energy_b3pw91_d4=-231.5828462 energy_b97_d3_op=-231.5837045 energy_b97m_v=-231.6694228 energy_blyp_d4=-231.585688 energy_cam_b3lyp_d4=-231.5314233 energy_hf_d4=-230.1931448 energy_kappapr2scan50_d4=-231.4270068 energy_lc_omegapbe08_d3_bj=-231.4720312 energy_lrc_omegapbe_d3_bj=-231.4459217 energy_lrc_omegapbeh_d3=-231.4164923 energy_m05_2x_d3=-231.6363752 energy_m06_d4=-231.4777418 energy_m06_2x_d3=-231.558746 energy_m06_hf_d3=-231.6345896 energy_m06_l_d4=-231.6264542 energy_mn15_d3=-231.4931386 energy_mpw2plyp_d4=-231.4663443 energy_o3lyp_d4=-231.5876653 energy_olyp_d3_bj=-231.6283601 energy_pbe_d4=-231.3631265 energy_pbe0_d3_op=-231.3776856 energy_pbe0_dh_d3_bj=-231.3978595 energy_pbe_qidh_d3_bj=-231.3500455 energy_pr2scan50_d4=-231.4411547 energy_pr2scan69_d4=-231.3922613 energy_pb6b95_d3_bj=-231.9667064 energy_pw91_d4=-231.5706956 energy_pwpb95_d4=-231.4901312 energy_r2scan_d4=-231.5259784 energy_r2scan0_d4=-231.4998502 energy_r2scan50_d4=-231.4773955 energy_r2scanh_d4=-231.5150381 energy_rev_dsd_pbep86_d4=-231.2173126 energy_tpss_d4=-231.7121244 energy_tpssh_d4=-231.6857812 energy_omegab97m_2_v=-231.7727228 energy_omegab97m_v=-231.5514152 energy_omegab97x_d4=-231.5841205 energy_omegab97x_2_d3_bj=-231.10361 energy_omegab97x_v=-231.5795473 energy_omegam06_d3=-231.5870351 energy_omegar2scan_d4=-231.5174773 energy_x3lyp_d4=-231.5631255 pbc="F F F"
C 0.18306660 0.63754566 1.11078480
C 0.25123946 -0.72661213 0.86253583
C 0.02052831 -1.22631225 -0.41190822
C -0.28356358 -0.35915594 -1.46098694
C -0.33679645 0.97396208 -1.15618049
C -0.11932652 1.52436136 0.07778860
H 0.36457535 1.01858958 2.10856616
H 0.48657869 -1.40726607 1.67065479
H 0.07585768 -2.29243996 -0.59639879
H -0.46600893 -0.73358272 -2.46041928
H -0.17615062 2.59091139 0.25556153
14
Properties=species:S:1:pos:R:3 species_id=20-P2 rxn=20 role=P2 multiplicity=doublet spin_multiplicity=2 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-779.3620978 energy_b2gp_plyp_d4=-779.9406228 energy_b2plyp_d4=-780.0572656 energy_b3lyp_d4=-780.4829285 energy_b3pw91_d4=-780.2764878 energy_b97_d3_op=-780.252095 energy_b97m_v=-780.2833864 energy_blyp_d4=-780.3718357 energy_cam_b3lyp_d4=-780.2835584 energy_hf_d4=-777.5678592 energy_kappapr2scan50_d4=-779.9388173 energy_lc_omegapbe08_d3_bj=-780.0276334 energy_lrc_omegapbe_d3_bj=-779.9734886 energy_lrc_omegapbeh_d3=-779.9295862 energy_m05_2x_d3=-780.3854757 energy_m06_d4=-780.1588464 energy_m06_2x_d3=-780.2557499 energy_m06_hf_d3=-780.373291 energy_m06_l_d4=-780.3594952 energy_mn15_d3=-780.1566139 energy_mpw2plyp_d4=-780.0589905 energy_o3lyp_d4=-780.3216983 energy_olyp_d3_bj=-780.4172245 energy_pbe_d4=-779.8469355 energy_pbe0_d3_op=-779.8699625 energy_pbe0_dh_d3_bj=-779.8771636 energy_pbe_qidh_d3_bj=-779.7535126 energy_pr2scan50_d4=-779.9735263 energy_pr2scan69_d4=-779.850335 energy_pb6b95_d3_bj=-781.2228685 energy_pw91_d4=-780.3228183 energy_pwpb95_d4=-780.1546905 energy_r2scan_d4=-780.2204964 energy_r2scan0_d4=-780.1547976 energy_r2scan50_d4=-780.0965795 energy_r2scanh_d4=-780.1932287 energy_rev_dsd_pbep86_d4=-779.4893006 energy_tpss_d4=-780.5238468 energy_tpssh_d4=-780.4696073 energy_omegab97m_2_v=-780.6799059 energy_omegab97m_v=-780.2617716 energy_omegab97x_d4=-780.3102755 energy_omegab97x_2_d3_bj=-779.1872755 energy_omegab97x_v=-780.2350791 energy_omegam06_d3=-780.3176576 energy_omegar2scan_d4=-780.1801931 energy_x3lyp_d4=-780.2712252 pbc="F F F"
C 0.31994813 0.01158096 1.83774189
C 0.48762528 -1.34614876 1.60500976
C 0.33045735 -1.86539126 0.32773675
C 0.00683455 -1.02902108 -0.72787932
C -0.16682852 0.32333191 -0.47474838
C -0.00366680 0.86139588 0.79289676
S -0.53148922 1.41895201 -1.83944618
O -1.14735703 0.64112264 -2.89213699
O -1.15450115 2.61155574 -1.30832165
H 0.43876110 0.41135063 2.83622963
H 0.74163304 -2.00482807 2.42560173
H 0.45750633 -2.92548996 0.15180416
H -0.12907432 -1.41525373 -1.72884892
H -0.14761273 1.92092709 0.95491974
25
Properties=species:S:1:pos:R:3 species_id=20-R1 rxn=20 role=R1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-1010.58419 energy_b2gp_plyp_d4=-1011.360373 energy_b2plyp_d4=-1011.524437 energy_b3lyp_d4=-1012.162845 energy_b3pw91_d4=-1011.86529 energy_b97_d3_op=-1011.835777 energy_b97m_v=-1011.9542 energy_blyp_d4=-1011.953208 energy_cam_b3lyp_d4=-1011.815667 energy_hf_d4=-1007.778099 energy_kappapr2scan50_d4=-1011.370721 energy_lc_omegapbe08_d3_bj=-1011.515536 energy_lrc_omegapbe_d3_bj=-1011.424874 energy_lrc_omegapbeh_d3=-1011.355972 energy_m05_2x_d3=-1012.021943 energy_m06_d4=-1011.642755 energy_m06_2x_d3=-1011.811037 energy_m06_hf_d3=-1011.998795 energy_m06_l_d4=-1011.983632 energy_mn15_d3=-1011.665736 energy_mpw2plyp_d4=-1011.521783 energy_o3lyp_d4=-1011.904101 energy_olyp_d3_bj=-1012.051608 energy_pbe_d4=-1011.21162 energy_pbe0_d3_op=-1011.251927 energy_pbe0_dh_d3_bj=-1011.289351 energy_pbe_qidh_d3_bj=-1011.108994 energy_pr2scan50_d4=-1011.41888 energy_pr2scan69_d4=-1011.248528 energy_pb6b95_d3_bj=-1013.185694 energy_pw91_d4=-1011.893904 energy_pwpb95_d4=-1011.644034 energy_r2scan_d4=-1011.748917 energy_r2scan0_d4=-1011.66132 energy_r2scan50_d4=-1011.58624 energy_r2scanh_d4=-1011.712177 energy_rev_dsd_pbep86_d4=-1010.707574 energy_tpss_d4=-1012.234492 energy_tpssh_d4=-1012.15565 energy_omegab97m_2_v=-1012.455801 energy_omegab97m_v=-1011.815113 energy_omegab97x_d4=-1011.896067 energy_omegab97x_2_d3_bj=-1010.286444 energy_omegab97x_v=-1011.818082 energy_omegam06_d3=-1011.901301 energy_omegar2scan_d4=-1011.703015 energy_x3lyp_d4=-1011.833809 pbc="F F F"
C -0.22737153 -1.08994413 2.27147612
C 0.58775240 -1.91724674 1.44138681
C 0.04305960 -2.51525942 0.26518531
C -1.18392903 -2.16166064 -0.17902944
C -1.79412011 -0.98174829 0.45580893
C -1.45926072 -0.71051006 1.86364633
S -2.00166529 0.44574193 -0.58587574
C -0.35691179 1.05181254 -0.79522139
O -2.47845744 -0.03159411 -1.85173801
O -2.75060658 1.40563459 0.17267272
C 0.16066934 1.94775185 0.13167327
C 1.48101231 2.34819452 0.01708712
C 2.27125563 1.85218790 -1.01046747
C 1.74353129 0.96140271 -1.93478864
C 0.42453009 0.55384890 -1.83016620
H 0.12392424 -0.83081589 3.26299544
H 1.56921575 -2.21374082 1.78429396
H 0.59397344 -3.30884874 -0.22508302
H -1.67382785 -2.64902910 -1.01030132
H -2.14576836 -0.16060606 2.49202171
H -0.47484020 2.32948415 0.91910691
H 1.89343695 3.05187103 0.72843850
H 3.30313688 2.16853707 -1.09643023
H 2.36008966 0.58658157 -2.74139591
H -0.00882868 -0.13204676 -2.54529478
25
Properties=species:S:1:pos:R:3 species_id=20-TS rxn=20 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-1010.567076 energy_b2gp_plyp_d4=-1011.347116 energy_b2plyp_d4=-1011.514504 energy_b3lyp_d4=-1012.154731 energy_b3pw91_d4=-1011.854544 energy_b97_d3_op=-1011.827192 energy_b97m_v=-1011.941853 energy_blyp_d4=-1011.951898 energy_cam_b3lyp_d4=-1011.800943 energy_hf_d4=-1007.747178 energy_kappapr2scan50_d4=-1011.354669 energy_lc_omegapbe08_d3_bj=-1011.489751 energy_lrc_omegapbe_d3_bj=-1011.408016 energy_lrc_omegapbeh_d3=-1011.340103 energy_m05_2x_d3=-1012.007567 energy_m06_d4=-1011.630939 energy_m06_2x_d3=-1011.800524 energy_m06_hf_d3=-1011.987431 energy_m06_l_d4=-1011.976469 energy_mn15_d3=-1011.650933 energy_mpw2plyp_d4=-1011.510166 energy_o3lyp_d4=-1011.895852 energy_olyp_d3_bj=-1012.044457 energy_pbe_d4=-1011.206666 energy_pbe0_d3_op=-1011.239288 energy_pbe0_dh_d3_bj=-1011.271823 energy_pbe_qidh_d3_bj=-1011.090125 energy_pr2scan50_d4=-1011.403275 energy_pr2scan69_d4=-1011.229546 energy_pb6b95_d3_bj=-1013.176156 energy_pw91_d4=-1011.889196 energy_pwpb95_d4=-1011.6317 energy_r2scan_d4=-1011.740619 energy_r2scan0_d4=-1011.646288 energy_r2scan50_d4=-1011.564622 energy_r2scanh_d4=-1011.701222 energy_rev_dsd_pbep86_d4=-1010.690972 energy_tpss_d4=-1012.230731 energy_tpssh_d4=-1012.148545 energy_omegab97m_2_v=-1012.440222 energy_omegab97m_v=-1011.798836 energy_omegab97x_d4=-1011.876954 energy_omegab97x_2_d3_bj=-1010.272037 energy_omegab97x_v=-1011.799908 energy_omegam06_d3=-1011.886112 energy_omegar2scan_d4=-1011.685078 energy_x3lyp_d4=-1011.825036 pbc="F F F"
C -0.32086259 -0.05806117 1.75802082
C 0.57280531 -1.10823619 1.91639632
C 0.78097497 -2.01441260 0.88580401
C 0.10554326 -1.86853928 -0.31406215
C -0.78440353 -0.81287260 -0.46070375
C -1.00271549 0.09917692 0.56322537
S -1.51928366 -0.52113336 -2.04342302
C -0.09747291 0.77022383 -3.14759389
O -1.55778612 -1.75960916 -2.78042932
O -2.70560142 0.27996097 -1.87147014
C 1.05560935 -0.02053827 -3.32985496
C 2.08199155 0.18293805 -2.43145279
C 2.02869493 1.24763388 -1.52441107
C 0.96798090 2.16038764 -1.55379762
C -0.07628300 1.98850945 -2.43806278
H -0.48893175 0.63919491 2.56858408
H 1.10461956 -1.22590216 2.85206829
H 1.46986168 -2.83866590 1.01802498
H 0.24976797 -2.56513549 -1.12874033
H -1.70646278 0.90781003 0.41973744
H 1.09110374 -0.80444758 -4.07407846
H 2.95435018 -0.45856315 -2.45745768
H 2.85023217 1.40612254 -0.83874986
H 0.98879812 3.03045659 -0.90900650
H -0.88469945 2.70251309 -2.51740298
22
Properties=species:S:1:pos:R:3 species_id=21-P1 rxn=21 role=P1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-913.4827022 energy_b2gp_plyp_d4=-914.1834927 energy_b2plyp_d4=-914.3310448 energy_b3lyp_d4=-914.9023502 energy_b3pw91_d4=-914.6434383 energy_b97_d3_op=-914.6158739 energy_b97m_v=-914.7056949 energy_blyp_d4=-914.7144376 energy_cam_b3lyp_d4=-914.6049564 energy_hf_d4=-911.0691505 energy_kappapr2scan50_d4=-914.1971022 energy_lc_omegapbe08_d3_bj=-914.334384 energy_lrc_omegapbe_d3_bj=-914.2536278 energy_lrc_omegapbeh_d3=-914.1949793 energy_m05_2x_d3=-914.7811733 energy_m06_d4=-914.4488692 energy_m06_2x_d3=-914.6036053 energy_m06_hf_d3=-914.7797459 energy_m06_l_d4=-914.7387423 energy_mn15_d3=-914.4627657 energy_mpw2plyp_d4=-914.331918 energy_o3lyp_d4=-914.6783318 energy_olyp_d3_bj=-914.8041695 energy_pbe_d4=-914.0652249 energy_pbe0_d3_op=-914.1082717 energy_pbe0_dh_d3_bj=-914.1343378 energy_pbe_qidh_d3_bj=-913.9677797 energy_pr2scan50_d4=-914.2422281 energy_pr2scan69_d4=-914.084465 energy_pb6b95_d3_bj=-915.8131962 energy_pw91_d4=-914.6688325 energy_pwpb95_d4=-914.4469229 energy_r2scan_d4=-914.538267 energy_r2scan0_d4=-914.4680107 energy_r2scan50_d4=-914.4084768 energy_r2scanh_d4=-914.5087569 energy_rev_dsd_pbep86_d4=-913.6077165 energy_tpss_d4=-914.9586267 energy_tpssh_d4=-914.8927876 energy_omegab97m_2_v=-915.1554776 energy_omegab97m_v=-914.5980337 energy_omegab97x_d4=-914.6742672 energy_omegab97x_2_d3_bj=-913.2237527 energy_omegab97x_v=-914.5995848 energy_omegam06_d3=-914.6768269 energy_omegar2scan_d4=-914.5015528 energy_x3lyp_d4=-914.6147124 pbc="F F F"
C -2.02273915 -0.94670756 2.29893099
C -2.76116146 -1.71639154 1.27811506
C -2.36426462 -1.77088165 -0.10978609
N -1.30145436 -0.98720576 -0.51487283
C -0.63475154 -0.00622577 0.20095854
S -1.41922554 0.63539395 1.61672874
O -2.92745901 -2.49767544 -0.91765700
C 0.58926347 0.53583681 -0.30020749
C 1.19853022 1.65338856 0.30827834
C 2.36933969 2.18527562 -0.18778335
C 2.98380616 1.63301733 -1.30636185
C 2.40745629 0.52648562 -1.91463218
C 1.23591951 -0.01758491 -1.42618066
H -2.65632797 -0.70111166 3.15081470
H -1.15736856 -1.50237141 2.67452338
H -3.63811487 -2.29309030 1.53715936
H -1.08201735 -1.09941184 -1.49269588
H 0.74041732 2.10007557 1.18067604
H 2.81025113 3.04418728 0.30239747
H 3.90161941 2.05548874 -1.69329487
H 2.88158125 0.07430429 -2.77670716
H 0.84669797 -0.90479491 -1.90840427
22
Properties=species:S:1:pos:R:3 species_id=21-R1 rxn=21 role=R1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-913.4697134 energy_b2gp_plyp_d4=-914.1732729 energy_b2plyp_d4=-914.3232015 energy_b3lyp_d4=-914.8966033 energy_b3pw91_d4=-914.6302614 energy_b97_d3_op=-914.6067916 energy_b97m_v=-914.6992731 energy_blyp_d4=-914.717742 energy_cam_b3lyp_d4=-914.5931338 energy_hf_d4=-911.0466721 energy_kappapr2scan50_d4=-914.181508 energy_lc_omegapbe08_d3_bj=-914.3070852 energy_lrc_omegapbe_d3_bj=-914.2334614 energy_lrc_omegapbeh_d3=-914.1752396 energy_m05_2x_d3=-914.7695435 energy_m06_d4=-914.4383989 energy_m06_2x_d3=-914.5916785 energy_m06_hf_d3=-914.7706641 energy_m06_l_d4=-914.7330018 energy_mn15_d3=-914.4493354 energy_mpw2plyp_d4=-914.3231103 energy_o3lyp_d4=-914.6693827 energy_olyp_d3_bj=-914.7962903 energy_pbe_d4=-914.0599986 energy_pbe0_d3_op=-914.0924095 energy_pbe0_dh_d3_bj=-914.1129762 energy_pbe_qidh_d3_bj=-913.9485644 energy_pr2scan50_d4=-914.2269734 energy_pr2scan69_d4=-914.0695786 energy_pb6b95_d3_bj=-915.8047769 energy_pw91_d4=-914.6642371 energy_pwpb95_d4=-914.4369772 energy_r2scan_d4=-914.528534 energy_r2scan0_d4=-914.449941 energy_r2scan50_d4=-914.3840897 energy_r2scanh_d4=-914.4954192 energy_rev_dsd_pbep86_d4=-913.5948232 energy_tpss_d4=-914.9542705 energy_tpssh_d4=-914.8839824 energy_omegab97m_2_v=-915.1430054 energy_omegab97m_v=-914.5834816 energy_omegab97x_d4=-914.6585671 energy_omegab97x_2_d3_bj=-913.2110506 energy_omegab97x_v=-914.5825526 energy_omegam06_d3=-914.6635237 energy_omegar2scan_d4=-914.4822965 energy_x3lyp_d4=-914.6081898 pbc="F F F"
C -4.62754346 -0.12071363 -1.61910562
C -3.36413271 -0.43783971 -1.37577751
C -2.36602418 0.59468143 -1.03148328
N -1.10643523 0.14904529 -0.82118256
C -0.04220504 0.98441959 -0.52315909
S -0.36935353 2.67053775 -0.46291460
O -2.63782242 1.79107688 -0.93603803
C 1.25476925 0.42696367 -0.28251538
C 2.38084172 1.26691453 -0.16554255
C 3.63865993 0.74856605 0.05772862
C 3.83189352 -0.62314502 0.17459612
C 2.73541069 -1.46826164 0.07176872
C 1.47016607 -0.96032788 -0.14900723
H -5.35888061 -0.87729423 -1.86973792
H -4.95198102 0.91137196 -1.57023623
H -3.02855306 -1.46856467 -1.42109232
H -0.91471272 -0.82740740 -0.96578347
H 2.25530983 2.33800947 -0.26610203
H 4.48248926 1.42234176 0.13804911
H 4.82057084 -1.02630864 0.34868950
H 2.86548236 -2.53840996 0.17439271
H 0.64526282 -1.66213568 -0.17856562
22
Properties=species:S:1:pos:R:3 species_id=21-TS rxn=21 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-913.457916 energy_b2gp_plyp_d4=-914.160614 energy_b2plyp_d4=-914.3106758 energy_b3lyp_d4=-914.8842087 energy_b3pw91_d4=-914.6198285 energy_b97_d3_op=-914.5968195 energy_b97m_v=-914.6839804 energy_blyp_d4=-914.704432 energy_cam_b3lyp_d4=-914.5798776 energy_hf_d4=-911.0357566 energy_kappapr2scan50_d4=-914.1693255 energy_lc_omegapbe08_d3_bj=-914.2965932 energy_lrc_omegapbe_d3_bj=-914.2223118 energy_lrc_omegapbeh_d3=-914.1656745 energy_m05_2x_d3=-914.7577851 energy_m06_d4=-914.4264317 energy_m06_2x_d3=-914.5791006 energy_m06_hf_d3=-914.7597767 energy_m06_l_d4=-914.718254 energy_mn15_d3=-914.4400084 energy_mpw2plyp_d4=-914.3101655 energy_o3lyp_d4=-914.656651 energy_olyp_d3_bj=-914.7863583 energy_pbe_d4=-914.0476181 energy_pbe0_d3_op=-914.0820255 energy_pbe0_dh_d3_bj=-914.1044093 energy_pbe_qidh_d3_bj=-913.9374475 energy_pr2scan50_d4=-914.2149041 energy_pr2scan69_d4=-914.0565414 energy_pb6b95_d3_bj=-915.7928739 energy_pw91_d4=-914.6516658 energy_pwpb95_d4=-914.4254687 energy_r2scan_d4=-914.5155022 energy_r2scan0_d4=-914.4383283 energy_r2scan50_d4=-914.3732494 energy_r2scanh_d4=-914.4830413 energy_rev_dsd_pbep86_d4=-913.5834764 energy_tpss_d4=-914.9425777 energy_tpssh_d4=-914.8727974 energy_omegab97m_2_v=-915.1309681 energy_omegab97m_v=-914.5713829 energy_omegab97x_d4=-914.6447048 energy_omegab97x_2_d3_bj=-913.1989902 energy_omegab97x_v=-914.5702885 energy_omegam06_d3=-914.650228 energy_omegar2scan_d4=-914.4698794 energy_x3lyp_d4=-914.5958753 pbc="F F F"
C -2.12295598 -1.68454064 2.37179314
C -2.94550790 -1.58169278 1.31064169
C -2.47326642 -1.67974615 -0.08510968
N -1.28956614 -1.04286438 -0.37920040
C -0.66638990 -0.00278374 0.29116985
S -1.43741670 0.70410194 1.67666783
O -3.07667091 -2.30552439 -0.93484888
C 0.55851031 0.53004234 -0.22764982
C 1.12613953 1.69998776 0.31810206
C 2.28860437 2.23629140 -0.19268633
C 2.94116977 1.62951653 -1.25981019
C 2.41004045 0.46710384 -1.80141945
C 1.24471023 -0.07860685 -1.29985194
H -2.51068879 -1.63942962 3.38102147
H -1.07746308 -1.93915801 2.26068834
H -4.01477172 -1.46716344 1.43461100
H -0.99707623 -1.20609332 -1.33160936
H 0.63919768 2.18935776 1.15249380
H 2.69377619 3.13892273 0.24705604
H 3.85481650 2.05171403 -1.65661269
H 2.91492893 -0.02788668 -2.62145821
H 0.89481582 -1.00754633 -1.73144028
28
Properties=species:S:1:pos:R:3 species_id=22-P1 rxn=22 role=P1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-594.4921939 energy_b2gp_plyp_d4=-594.9409421 energy_b2plyp_d4=-595.0526459 energy_b3lyp_d4=-595.5499528 energy_b3pw91_d4=-595.3141303 energy_b97_d3_op=-595.3100677 energy_b97m_v=-595.4524957 energy_blyp_d4=-595.3287118 energy_cam_b3lyp_d4=-595.2272622 energy_hf_d4=-591.8976429 energy_kappapr2scan50_d4=-594.9620488 energy_lc_omegapbe08_d3_bj=-595.1165418 energy_lrc_omegapbe_d3_bj=-595.0139591 energy_lrc_omegapbeh_d3=-594.9285721 energy_m05_2x_d3=-595.4315006 energy_m06_d4=-595.104216 energy_m06_2x_d3=-595.245253 energy_m06_hf_d3=-595.4020865 energy_m06_l_d4=-595.4199508 energy_mn15_d3=-595.1215601 energy_mpw2plyp_d4=-595.0416205 energy_o3lyp_d4=-595.3044197 energy_olyp_d3_bj=-595.411613 energy_pbe_d4=-594.7877133 energy_pbe0_d3_op=-594.8147002 energy_pbe0_dh_d3_bj=-594.8645761 energy_pbe_qidh_d3_bj=-594.762047 energy_pr2scan50_d4=-594.9819444 energy_pr2scan69_d4=-594.8904742 energy_pb6b95_d3_bj=-596.2395756 energy_pw91_d4=-595.2980675 energy_pwpb95_d4=-595.101784 energy_r2scan_d4=-595.1763346 energy_r2scan0_d4=-595.1035655 energy_r2scan50_d4=-595.0418892 energy_r2scanh_d4=-595.1456885 energy_rev_dsd_pbep86_d4=-594.4674207 energy_tpss_d4=-595.6161922 energy_tpssh_d4=-595.5498032 energy_omegab97m_2_v=-595.7772575 energy_omegab97m_v=-595.237458 energy_omegab97x_d4=-595.3380817 energy_omegab97x_2_d3_bj=-594.1638923 energy_omegab97x_v=-595.311316 energy_omegam06_d3=-595.3245128 energy_omegar2scan_d4=-595.185748 energy_x3lyp_d4=-595.2666926 pbc="F F F"
O 0.45883765 1.61401740 1.11150647
C -0.43305900 0.82770099 0.78798789
C -0.34215602 0.01410169 -0.39767529
C -1.51391141 -0.77659756 -0.90717118
C -2.54485430 -1.08970113 0.17163158
C -2.89765825 0.16263259 0.95773123
C -1.66145312 0.69384814 1.66942506
N 0.77433624 0.07517210 -1.19129482
C 2.09282524 0.29814223 -0.70373959
C 2.39405671 -0.14535607 0.63042745
C 3.65409822 0.23468300 1.29789374
O 2.93851580 0.76021297 -1.45119913
C 0.62786114 -0.04129320 -2.63588642
H -1.15299005 -1.70389340 -1.35941381
H -2.00588551 -0.22136784 -1.71650445
H -3.43137304 -1.52308574 -0.29454145
H -2.14305041 -1.84463457 0.85458410
H -3.68649341 -0.04465531 1.68297868
H -3.28832399 0.92326741 0.27416993
H -1.39049976 0.01855921 2.48934008
H -1.83554560 1.67104873 2.11978540
H 1.66549274 -0.73693487 1.16653039
H 3.45182867 0.99668209 2.05996332
H 4.10222980 -0.61875317 1.81242116
H 4.36534971 0.64565989 0.58366310
H -0.14357547 0.63895068 -2.99758516
H 0.36909022 -1.06092661 -2.92856706
H 1.57630718 0.23262035 -3.08656121
28
Properties=species:S:1:pos:R:3 species_id=22-R1 rxn=22 role=R1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-594.473085 energy_b2gp_plyp_d4=-594.921483 energy_b2plyp_d4=-595.0333408 energy_b3lyp_d4=-595.5305261 energy_b3pw91_d4=-595.2951414 energy_b97_d3_op=-595.2919215 energy_b97m_v=-595.4332015 energy_blyp_d4=-595.3112445 energy_cam_b3lyp_d4=-595.2066628 energy_hf_d4=-591.8779482 energy_kappapr2scan50_d4=-594.9433423 energy_lc_omegapbe08_d3_bj=-595.0962641 energy_lrc_omegapbe_d3_bj=-594.9944071 energy_lrc_omegapbeh_d3=-594.9093351 energy_m05_2x_d3=-595.4122159 energy_m06_d4=-595.0850913 energy_m06_2x_d3=-595.2262647 energy_m06_hf_d3=-595.3865509 energy_m06_l_d4=-595.4007393 energy_mn15_d3=-595.1005193 energy_mpw2plyp_d4=-595.0221048 energy_o3lyp_d4=-595.2866224 energy_olyp_d3_bj=-595.3947056 energy_pbe_d4=-594.770851 energy_pbe0_d3_op=-594.795785 energy_pbe0_dh_d3_bj=-594.8450396 energy_pbe_qidh_d3_bj=-594.7426585 energy_pr2scan50_d4=-594.9632327 energy_pr2scan69_d4=-594.8719373 energy_pb6b95_d3_bj=-596.2199459 energy_pw91_d4=-595.281107 energy_pwpb95_d4=-595.0824797 energy_r2scan_d4=-595.1585036 energy_r2scan0_d4=-595.0842917 energy_r2scan50_d4=-595.0218099 energy_r2scanh_d4=-595.1271758 energy_rev_dsd_pbep86_d4=-594.4488775 energy_tpss_d4=-595.5988146 energy_tpssh_d4=-595.5315134 energy_omegab97m_2_v=-595.7577496 energy_omegab97m_v=-595.2166815 energy_omegab97x_d4=-595.3180257 energy_omegab97x_2_d3_bj=-594.1448188 energy_omegab97x_v=-595.2909699 energy_omegam06_d3=-595.3036813 energy_omegar2scan_d4=-595.1658195 energy_x3lyp_d4=-595.2471437 pbc="F F F"
O 1.19573906 -0.59747191 -2.34367866
C 1.43073471 -0.35916626 -1.15899352
C 0.42531436 -0.48663988 -0.13032693
N -0.79931873 -1.03491057 -0.42095628
C -0.91120694 -2.13594799 -1.38013751
C -2.01570223 -0.57015349 0.10702072
C -2.00882798 0.75501192 0.83430720
C -3.40884071 1.23977119 1.16750728
O -3.03064611 -1.19516573 -0.08516350
C 0.73855282 -0.04393119 1.24742096
C 1.79203682 0.98417427 1.40682902
C 3.05282499 0.45092843 0.69888340
C 2.78314027 0.23984025 -0.78531951
H -1.21264488 -1.77296583 -2.36077942
H 0.04929889 -2.63052747 -1.46814621
H -1.66394432 -2.82423421 -1.00368620
H -1.47474078 1.48135009 0.21542422
H -1.40587676 0.64993165 1.74145322
H -4.00400228 1.36862304 0.26385947
H -3.35737402 2.19637812 1.68836276
H -3.92937939 0.52508539 1.80344649
H 0.65719087 -0.81237125 2.01464814
H 1.99309786 1.18520351 2.45891520
H 1.49389233 1.92594862 0.93124832
H 3.88320530 1.14743028 0.83157085
H 3.34829809 -0.48968195 1.17100425
H 3.54779540 -0.39233537 -1.24001689
H 2.83128332 1.19592635 -1.31479687
28
Properties=species:S:1:pos:R:3 species_id=22-TS rxn=22 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-594.4581496 energy_b2gp_plyp_d4=-594.9068386 energy_b2plyp_d4=-595.0194325 energy_b3lyp_d4=-595.516932 energy_b3pw91_d4=-595.2840477 energy_b97_d3_op=-595.2796274 energy_b97m_v=-595.4200977 energy_blyp_d4=-595.2992855 energy_cam_b3lyp_d4=-595.191825 energy_hf_d4=-591.8451535 energy_kappapr2scan50_d4=-594.9289301 energy_lc_omegapbe08_d3_bj=-595.0805139 energy_lrc_omegapbe_d3_bj=-594.9823417 energy_lrc_omegapbeh_d3=-594.8968778 energy_m05_2x_d3=-595.3970306 energy_m06_d4=-595.0646754 energy_m06_2x_d3=-595.2085477 energy_m06_hf_d3=-595.3769334 energy_m06_l_d4=-595.3811771 energy_mn15_d3=-595.0828467 energy_mpw2plyp_d4=-595.0074872 energy_o3lyp_d4=-595.2759409 energy_olyp_d3_bj=-595.3853612 energy_pbe_d4=-594.7626996 energy_pbe0_d3_op=-594.7845121 energy_pbe0_dh_d3_bj=-594.8319825 energy_pbe_qidh_d3_bj=-594.729205 energy_pr2scan50_d4=-594.9487161 energy_pr2scan69_d4=-594.8561215 energy_pb6b95_d3_bj=-596.2061152 energy_pw91_d4=-595.272748 energy_pwpb95_d4=-595.0683474 energy_r2scan_d4=-595.1470019 energy_r2scan0_d4=-595.0702407 energy_r2scan50_d4=-595.005021 energy_r2scanh_d4=-595.1146996 energy_rev_dsd_pbep86_d4=-594.433441 energy_tpss_d4=-595.5868389 energy_tpssh_d4=-595.5188967 energy_omegab97m_2_v=-595.7428463 energy_omegab97m_v=-595.2006581 energy_omegab97x_d4=-595.300672 energy_omegab97x_2_d3_bj=-594.130018 energy_omegab97x_v=-595.2764739 energy_omegam06_d3=-595.2861844 energy_omegar2scan_d4=-595.1513 energy_x3lyp_d4=-595.2334428 pbc="F F F"
C -2.85309489 -1.31979655 -0.42544559
C -1.52867833 -2.01088524 -0.08828583
C -0.40998192 -1.14673011 -0.58817188
C -0.46025206 0.27906810 -0.16528366
C -1.69091342 0.88510679 0.27522354
C -2.94931874 0.02595659 0.28283618
H -1.45435709 -2.14030928 0.99678732
H -1.47766375 -3.00102088 -0.54195586
H -2.91407333 -1.18193865 -1.50887675
H -3.69760191 -1.95019942 -0.14003754
H -3.19296995 -0.12536800 1.33912234
H -3.75562430 0.63677357 -0.12615572
O -1.74847418 2.03098909 0.71660572
H -0.21325972 -1.24878818 -1.65981841
N 0.71935822 0.98486977 -0.19298710
C 0.75192752 2.42265281 -0.45367678
H 0.66497600 2.98757295 0.47213426
H 1.70228352 2.64087626 -0.93382213
H -0.07487539 2.69294515 -1.10281074
C 1.95866156 0.34354978 -0.02536214
O 2.99711323 0.88726116 -0.32739290
C 1.88339290 -1.02513591 0.55150111
H 1.49219012 -0.99683188 1.57029506
H 0.81975639 -1.46240646 -0.04919207
C 3.09439471 -1.89252478 0.36228573
H 3.95888906 -1.46146368 0.87271812
H 2.92138122 -2.89077077 0.76462643
H 3.35478152 -1.97994123 -0.69288770
19
Properties=species:S:1:pos:R:3 species_id=23-P1 rxn=23 role=P1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-310.5803394 energy_b2gp_plyp_d4=-310.8106812 energy_b2plyp_d4=-310.8679442 energy_b3lyp_d4=-311.1518464 energy_b3pw91_d4=-311.0293653 energy_b97_d3_op=-311.018774 energy_b97m_v=-311.0949031 energy_blyp_d4=-311.0009043 energy_cam_b3lyp_d4=-310.9671808 energy_hf_d4=-309.1609341 energy_kappapr2scan50_d4=-310.8370964 energy_lc_omegapbe08_d3_bj=-310.9364063 energy_lrc_omegapbe_d3_bj=-310.8664613 energy_lrc_omegapbeh_d3=-310.8212077 energy_m05_2x_d3=-311.0753391 energy_m06_d4=-310.9001997 energy_m06_2x_d3=-310.9715012 energy_m06_hf_d3=-311.0599773 energy_m06_l_d4=-311.0729522 energy_mn15_d3=-310.9064941 energy_mpw2plyp_d4=-310.8633127 energy_o3lyp_d4=-311.0159075 energy_olyp_d3_bj=-311.0607509 energy_pbe_d4=-310.7197414 energy_pbe0_d3_op=-310.752302 energy_pbe0_dh_d3_bj=-310.7840358 energy_pbe_qidh_d3_bj=-310.7280161 energy_pr2scan50_d4=-310.8485219 energy_pr2scan69_d4=-310.8018158 energy_pb6b95_d3_bj=-311.5026016 energy_pw91_d4=-310.9964965 energy_pwpb95_d4=-310.891296 energy_r2scan_d4=-310.9421857 energy_r2scan0_d4=-310.9130428 energy_r2scan50_d4=-310.8888555 energy_r2scanh_d4=-310.929834 energy_rev_dsd_pbep86_d4=-310.564825 energy_tpss_d4=-311.1793178 energy_tpssh_d4=-311.1492523 energy_omegab97m_2_v=-311.251395 energy_omegab97m_v=-310.9492293 energy_omegab97x_d4=-311.0340015 energy_omegab97x_2_d3_bj=-310.3713384 energy_omegab97x_v=-311.0168892 energy_omegam06_d3=-311.0143655 energy_omegar2scan_d4=-310.9655086 energy_x3lyp_d4=-310.9913212 pbc="F F F"
C 1.87585295 0.97227970 0.64226897
C 1.40989789 0.08708983 -0.45326175
C 0.75320225 -1.22545725 -0.17481519
C -0.62124882 -1.13090023 0.53467665
C -1.64745480 -0.38120888 -0.24208384
C -1.93528038 1.05380592 0.00224073
O 1.02949551 0.78603033 -1.57233387
H 2.60476592 1.69609090 0.27229211
H 2.34023157 0.38677991 1.43696436
H 1.04974222 1.54605761 1.08954052
H 1.42179545 -1.82697208 0.44880942
H 0.62827504 -1.77955811 -1.11341275
H -0.96595978 -2.15302272 0.73048208
H -0.47522553 -0.65499202 1.50937814
H -2.05878113 -0.85407765 -1.12834498
H -2.89456311 1.35526932 -0.42160827
H -1.16504539 1.69885896 -0.44593933
H -1.94755996 1.27907199 1.07306527
H 0.59766012 0.19005446 -2.18771826
19
Properties=species:S:1:pos:R:3 species_id=23-R1 rxn=23 role=R1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-310.5726257 energy_b2gp_plyp_d4=-310.8026013 energy_b2plyp_d4=-310.8605969 energy_b3lyp_d4=-311.1463546 energy_b3pw91_d4=-311.0223392 energy_b97_d3_op=-311.0152772 energy_b97m_v=-311.0936975 energy_blyp_d4=-310.9971282 energy_cam_b3lyp_d4=-310.9603108 energy_hf_d4=-309.1653046 energy_kappapr2scan50_d4=-310.828968 energy_lc_omegapbe08_d3_bj=-310.9264779 energy_lrc_omegapbe_d3_bj=-310.8583516 energy_lrc_omegapbeh_d3=-310.8138707 energy_m05_2x_d3=-311.0681869 energy_m06_d4=-310.8880779 energy_m06_2x_d3=-310.9623702 energy_m06_hf_d3=-311.0582161 energy_m06_l_d4=-311.0674854 energy_mn15_d3=-310.8937957 energy_mpw2plyp_d4=-310.856417 energy_o3lyp_d4=-311.0124415 energy_olyp_d3_bj=-311.0589112 energy_pbe_d4=-310.714218 energy_pbe0_d3_op=-310.745353 energy_pbe0_dh_d3_bj=-310.7761059 energy_pbe_qidh_d3_bj=-310.7194883 energy_pr2scan50_d4=-310.8407993 energy_pr2scan69_d4=-310.7936999 energy_pb6b95_d3_bj=-311.4984398 energy_pw91_d4=-310.9908608 energy_pwpb95_d4=-310.8856788 energy_r2scan_d4=-310.9351386 energy_r2scan0_d4=-310.905785 energy_r2scan50_d4=-310.8826253 energy_r2scanh_d4=-310.922526 energy_rev_dsd_pbep86_d4=-310.5566514 energy_tpss_d4=-311.1774619 energy_tpssh_d4=-311.1464862 energy_omegab97m_2_v=-311.2465198 energy_omegab97m_v=-310.9430962 energy_omegab97x_d4=-311.028101 energy_omegab97x_2_d3_bj=-310.3626131 energy_omegab97x_v=-311.0127135 energy_omegam06_d3=-311.0066174 energy_omegar2scan_d4=-310.9552696 energy_x3lyp_d4=-310.9857863 pbc="F F F"
C -2.75506985 0.58199262 0.43766084
C -2.05322427 -0.75596442 0.41881006
C -0.80421369 -0.91533791 -0.43278638
C 0.37475786 -0.03813480 -0.00139483
C 1.60713882 -0.25290905 -0.87215492
C 2.78148313 0.62443832 -0.45958631
O -1.95426478 -1.31816810 1.60097465
H -2.87243226 0.92461279 -0.59053023
H -3.74182683 0.49542161 0.89245404
H -2.18620482 1.33489391 0.99769170
H -0.50389678 -1.96588694 -0.42384783
H -1.09500911 -0.67563605 -1.45936969
H 0.61954035 -0.25218927 1.04266640
H 0.08209315 1.01561354 -0.04394299
H 1.34986944 -0.05390621 -1.91744456
H 1.90131006 -1.30597020 -0.82507731
H 3.65121264 0.45031900 -1.09494831
H 3.07571976 0.42340117 0.57295290
H 2.52291719 1.68351000 -0.52972725
19
Properties=species:S:1:pos:R:3 species_id=23-TS rxn=23 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-310.5582001 energy_b2gp_plyp_d4=-310.7895164 energy_b2plyp_d4=-310.8494496 energy_b3lyp_d4=-311.1364435 energy_b3pw91_d4=-311.0147799 energy_b97_d3_op=-311.0049256 energy_b97m_v=-311.0802488 energy_blyp_d4=-310.992534 energy_cam_b3lyp_d4=-310.9480989 energy_hf_d4=-309.1217606 energy_kappapr2scan50_d4=-310.8162488 energy_lc_omegapbe08_d3_bj=-310.91171 energy_lrc_omegapbe_d3_bj=-310.8496416 energy_lrc_omegapbeh_d3=-310.8026574 energy_m05_2x_d3=-311.0523824 energy_m06_d4=-310.8762806 energy_m06_2x_d3=-310.947764 energy_m06_hf_d3=-311.0300123 energy_m06_l_d4=-311.0583826 energy_mn15_d3=-310.8785893 energy_mpw2plyp_d4=-310.8437854 energy_o3lyp_d4=-311.0039194 energy_olyp_d3_bj=-311.0546576 energy_pbe_d4=-310.7135779 energy_pbe0_d3_op=-310.736269 energy_pbe0_dh_d3_bj=-310.7640205 energy_pbe_qidh_d3_bj=-310.7061761 energy_pr2scan50_d4=-310.8275029 energy_pr2scan69_d4=-310.7774723 energy_pb6b95_d3_bj=-311.4868261 energy_pw91_d4=-310.9902061 energy_pwpb95_d4=-310.8733755 energy_r2scan_d4=-310.9296655 energy_r2scan0_d4=-310.8935114 energy_r2scan50_d4=-310.8636723 energy_r2scanh_d4=-310.9143428 energy_rev_dsd_pbep86_d4=-310.5418872 energy_tpss_d4=-311.1718347 energy_tpssh_d4=-311.1381958 energy_omegab97m_2_v=-311.231714 energy_omegab97m_v=-310.9287512 energy_omegab97x_d4=-311.0121256 energy_omegab97x_2_d3_bj=-310.3494884 energy_omegab97x_v=-310.9982665 energy_omegam06_d3=-310.9941141 energy_omegar2scan_d4=-310.9446275 energy_x3lyp_d4=-310.9755581 pbc="F F F"
C 1.19243599 2.64639512 -0.63660267
C 0.54026653 1.38728475 -0.15891293
C -0.31147520 0.59159575 -1.11189185
C -1.03452346 -0.52944185 -0.37004289
C -0.04406375 -1.37547278 0.39313170
C -0.54053514 -2.11104774 1.60853446
O 1.31057110 0.68084690 0.68671875
H 1.60693764 3.21118279 0.19924397
H 2.01434135 2.43723603 -1.33712987
H 0.46176325 3.27250558 -1.15051178
H -1.02025283 1.25725321 -1.60682289
H 0.31943044 0.15345066 -1.90471324
H -1.75996269 -0.09724854 0.32402107
H -1.59038653 -1.15123483 -1.08074781
H 0.57891365 -1.98821824 -0.26206376
H 0.75678739 -0.49779978 0.75144374
H 0.26820196 -2.62956293 2.12394574
H -1.01670128 -1.42680282 2.31289883
H -1.28542141 -2.86055126 1.32003543
23
Properties=species:S:1:pos:R:3 species_id=24-P1 rxn=24 role=P1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-462.8008472 energy_b2gp_plyp_d4=-463.1766569 energy_b2plyp_d4=-463.2675931 energy_b3lyp_d4=-463.6760766 energy_b3pw91_d4=-463.4879931 energy_b97_d3_op=-463.4835608 energy_b97m_v=-463.6222592 energy_blyp_d4=-463.4868449 energy_cam_b3lyp_d4=-463.3981097 energy_hf_d4=-460.7460045 energy_kappapr2scan50_d4=-463.1928249 energy_lc_omegapbe08_d3_bj=-463.3030648 energy_lrc_omegapbe_d3_bj=-463.2305853 energy_lrc_omegapbeh_d3=-463.1690731 energy_m05_2x_d3=-463.5817091 energy_m06_d4=-463.2960942 energy_m06_2x_d3=-463.4273174 energy_m06_hf_d3=-463.5606906 energy_m06_l_d4=-463.5638 energy_mn15_d3=-463.3208731 energy_mpw2plyp_d4=-463.2589628 energy_o3lyp_d4=-463.4827027 energy_olyp_d3_bj=-463.5657072 energy_pbe_d4=-463.0569199 energy_pbe0_d3_op=-463.0849208 energy_pbe0_dh_d3_bj=-463.1279423 energy_pbe_qidh_d3_bj=-463.0385742 energy_pr2scan50_d4=-463.2145763 energy_pr2scan69_d4=-463.1324445 energy_pb6b95_d3_bj=-464.2250827 energy_pw91_d4=-463.4644554 energy_pwpb95_d4=-463.3054223 energy_r2scan_d4=-463.3723543 energy_r2scan0_d4=-463.3203117 energy_r2scan50_d4=-463.2762362 energy_r2scanh_d4=-463.3504539 energy_rev_dsd_pbep86_d4=-462.7893764 energy_tpss_d4=-463.7275004 energy_tpssh_d4=-463.6768179 energy_omegab97m_2_v=-463.8494363 energy_omegab97m_v=-463.4127905 energy_omegab97x_d4=-463.4928903 energy_omegab97x_2_d3_bj=-462.5464542 energy_omegab97x_v=-463.4761327 energy_omegam06_d3=-463.4874433 energy_omegar2scan_d4=-463.3717165 energy_x3lyp_d4=-463.4461893 pbc="F F F"
C -1.34135558 -1.02464041 -2.19498383
C -1.63371463 -0.28404847 -1.05935355
C -0.67029745 -0.02908734 -0.07030585
C 0.65808733 -0.51575362 -0.29106630
C 0.91809944 -1.27440768 -1.42212412
C -0.07104786 -1.53733715 -2.36962308
C -1.03116029 0.62649009 1.13814504
C -2.39991987 1.13313367 1.42754205
C 1.73814038 -0.23812921 0.65001212
C 2.14214807 1.13359257 1.07075083
O 2.72771202 -1.18054377 0.65726081
H -2.11465679 -1.21252381 -2.92907206
H -2.64388353 0.07638276 -0.91435347
H 1.91801152 -1.65947110 -1.56996241
H 0.16514556 -2.13515470 -3.24073271
H -0.29811565 0.67627327 1.93090272
H -2.74729692 1.83105543 0.65871568
H -3.13562365 0.32017392 1.46416590
H -2.43242940 1.64911763 2.38616431
H 2.94116000 1.51415139 0.41779990
H 1.31306165 1.83393380 1.00365706
H 2.52099374 1.14910252 2.09891564
H 3.47693990 -0.85230980 1.15754632
23
Properties=species:S:1:pos:R:3 species_id=24-R1 rxn=24 role=R1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-462.7840988 energy_b2gp_plyp_d4=-463.1554198 energy_b2plyp_d4=-463.2482675 energy_b3lyp_d4=-463.6613191 energy_b3pw91_d4=-463.4726766 energy_b97_d3_op=-463.4704013 energy_b97m_v=-463.6109457 energy_blyp_d4=-463.4739395 energy_cam_b3lyp_d4=-463.3828624 energy_hf_d4=-460.7485147 energy_kappapr2scan50_d4=-463.1746483 energy_lc_omegapbe08_d3_bj=-463.2875725 energy_lrc_omegapbe_d3_bj=-463.2154223 energy_lrc_omegapbeh_d3=-463.1556352 energy_m05_2x_d3=-463.5647007 energy_m06_d4=-463.2795013 energy_m06_2x_d3=-463.4113766 energy_m06_hf_d3=-463.5452798 energy_m06_l_d4=-463.5541277 energy_mn15_d3=-463.3037143 energy_mpw2plyp_d4=-463.2403468 energy_o3lyp_d4=-463.4678782 energy_olyp_d3_bj=-463.5540051 energy_pbe_d4=-463.0433586 energy_pbe0_d3_op=-463.0700319 energy_pbe0_dh_d3_bj=-463.1116362 energy_pbe_qidh_d3_bj=-463.0182437 energy_pr2scan50_d4=-463.1966821 energy_pr2scan69_d4=-463.1120256 energy_pb6b95_d3_bj=-464.2118207 energy_pw91_d4=-463.4505311 energy_pwpb95_d4=-463.2896987 energy_r2scan_d4=-463.3581862 energy_r2scan0_d4=-463.3064092 energy_r2scan50_d4=-463.2646037 energy_r2scanh_d4=-463.3360819 energy_rev_dsd_pbep86_d4=-462.7674752 energy_tpss_d4=-463.7171122 energy_tpssh_d4=-463.6654568 energy_omegab97m_2_v=-463.8342588 energy_omegab97m_v=-463.3987105 energy_omegab97x_d4=-463.4795679 energy_omegab97x_2_d3_bj=-462.5244729 energy_omegab97x_v=-463.4637622 energy_omegam06_d3=-463.4726263 energy_omegar2scan_d4=-463.3556297 energy_x3lyp_d4=-463.4313452 pbc="F F F"
C -1.78105421 -1.88061730 0.12041768
C -1.78009903 -0.49471943 -0.02067943
C -0.61526800 0.24708173 -0.05127332
C 0.63222026 -0.44231956 0.06736944
C 0.61320320 -1.85216983 0.21024212
C -0.57218776 -2.55246870 0.23566055
C -0.63523205 1.74776292 -0.20635449
C -2.00587872 2.40139224 -0.31074505
C 1.88170085 0.21591706 0.04888676
C 3.22076255 -0.47345584 0.17078587
O 2.04528629 1.51255510 -0.07611940
H -2.71723267 -2.42263828 0.13943316
H -2.73066694 0.01430340 -0.10929641
H 1.54492723 -2.39365409 0.30185449
H -0.55336259 -3.62952431 0.34625620
H -0.10125601 2.19229251 0.64027987
H -0.05403346 2.01378280 -1.09565730
H -1.89487801 3.48115137 -0.41446215
H -2.55866446 2.03945664 -1.17959757
H -2.60942345 2.21297424 0.57903625
H 3.28781478 -1.00279892 1.12384505
H 3.35347249 -1.18788864 -0.64462470
H 4.02985072 0.25358289 0.12474238
23
Properties=species:S:1:pos:R:3 species_id=24-TS rxn=24 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-462.7769417 energy_b2gp_plyp_d4=-463.149548 energy_b2plyp_d4=-463.2445412 energy_b3lyp_d4=-463.6582741 energy_b3pw91_d4=-463.4714372 energy_b97_d3_op=-463.467123 energy_b97m_v=-463.6053322 energy_blyp_d4=-463.4752693 energy_cam_b3lyp_d4=-463.377325 energy_hf_d4=-460.7145002 energy_kappapr2scan50_d4=-463.1683115 energy_lc_omegapbe08_d3_bj=-463.2793303 energy_lrc_omegapbe_d3_bj=-463.2132173 energy_lrc_omegapbeh_d3=-463.1506286 energy_m05_2x_d3=-463.557773 energy_m06_d4=-463.2705304 energy_m06_2x_d3=-463.4021755 energy_m06_hf_d3=-463.537215 energy_m06_l_d4=-463.5469128 energy_mn15_d3=-463.293278 energy_mpw2plyp_d4=-463.2350136 energy_o3lyp_d4=-463.4682285 energy_olyp_d3_bj=-463.5560868 energy_pbe_d4=-463.0473291 energy_pbe0_d3_op=-463.0672589 energy_pbe0_dh_d3_bj=-463.1057759 energy_pbe_qidh_d3_bj=-463.0113333 energy_pr2scan50_d4=-463.1898506 energy_pr2scan69_d4=-463.1024764 energy_pb6b95_d3_bj=-464.205891 energy_pw91_d4=-463.4545582 energy_pwpb95_d4=-463.2832755 energy_r2scan_d4=-463.3579575 energy_r2scan0_d4=-463.2999027 energy_r2scan50_d4=-463.2516677 energy_r2scanh_d4=-463.3334326 energy_rev_dsd_pbep86_d4=-462.759636 energy_tpss_d4=-463.7172555 energy_tpssh_d4=-463.6633904 energy_omegab97m_2_v=-463.8267729 energy_omegab97m_v=-463.3903058 energy_omegab97x_d4=-463.4703999 energy_omegab97x_2_d3_bj=-462.5179597 energy_omegab97x_v=-463.4562717 energy_omegam06_d3=-463.465141 energy_omegar2scan_d4=-463.3506058 energy_x3lyp_d4=-463.4278652 pbc="F F F"
C 1.64294492 2.38303766 0.41385347
C 0.60473235 1.36346850 0.06235861
C -1.41238958 -0.61186320 -0.30289013
C -1.18204418 -2.02840928 0.16870109
O -0.16795967 1.01275484 1.08730356
H 1.60930136 2.59657214 1.48059719
H 2.64519609 2.02465369 0.16520989
H 1.47667497 3.31798826 -0.12898333
H -2.47065443 -0.35543887 -0.39448247
H -1.47518522 -2.73257628 -0.61601726
H -0.12651579 -2.19705562 0.38524842
H -1.76775162 -2.25419362 1.06041847
C 0.42756055 0.82069313 -1.22735663
C -0.58324768 -0.15301936 -1.45632811
C 1.22782546 1.22167355 -2.32408436
C -0.76547035 -0.66848958 -2.72567707
C 1.02481171 0.68815746 -3.57686517
H 2.00521928 1.96020051 -2.17753509
C 0.02659592 -0.25883853 -3.79331404
H -1.54269090 -1.40723932 -2.88842756
H 1.64800558 1.01249466 -4.40108231
H -0.13291174 -0.67362410 -4.77958227
H -1.02551464 0.12266899 0.58366951
18
Properties=species:S:1:pos:R:3 species_id=25-P1 rxn=25 role=P1 multiplicity=doublet spin_multiplicity=2 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-384.9495196 energy_b2gp_plyp_d4=-385.2552608 energy_b2plyp_d4=-385.3317266 energy_b3lyp_d4=-385.6645161 energy_b3pw91_d4=-385.5066318 energy_b97_d3_op=-385.5055294 energy_b97m_v=-385.618134 energy_blyp_d4=-385.5160415 energy_cam_b3lyp_d4=-385.4401137 energy_hf_d4=-383.2603099 energy_kappapr2scan50_d4=-385.2639085 energy_lc_omegapbe08_d3_bj=-385.3525239 energy_lrc_omegapbe_d3_bj=-385.2956308 energy_lrc_omegapbeh_d3=-385.243514 energy_m05_2x_d3=-385.5911859 energy_m06_d4=-385.3543453 energy_m06_2x_d3=-385.4637812 energy_m06_hf_d3=-385.5767105 energy_m06_l_d4=-385.5711792 energy_mn15_d3=-385.3742199 energy_mpw2plyp_d4=-385.3246916 energy_o3lyp_d4=-385.5074208 energy_olyp_d3_bj=-385.5739213 energy_pbe_d4=-385.157481 energy_pbe0_d3_op=-385.1771395 energy_pbe0_dh_d3_bj=-385.2094551 energy_pbe_qidh_d3_bj=-385.1363506 energy_pr2scan50_d4=-385.2813417 energy_pr2scan69_d4=-385.2123668 energy_pb6b95_d3_bj=-386.1224837 energy_pw91_d4=-385.4931859 energy_pwpb95_d4=-385.3640265 energy_r2scan_d4=-385.4141075 energy_r2scan0_d4=-385.3696016 energy_r2scan50_d4=-385.331917 energy_r2scanh_d4=-385.3954149 energy_rev_dsd_pbep86_d4=-384.932277 energy_tpss_d4=-385.7053813 energy_tpssh_d4=-385.6626148 energy_omegab97m_2_v=-385.8125769 energy_omegab97m_v=-385.4567319 energy_omegab97x_d4=-385.5147628 energy_omegab97x_2_d3_bj=-384.7399847 energy_omegab97x_v=-385.5007679 energy_omegam06_d3=-385.5141827 energy_omegar2scan_d4=-385.4112699 energy_x3lyp_d4=-385.4775019 pbc="F F F"
C -0.97583695 -0.78749944 0.85337812
C -1.82849937 -0.11293741 1.86632760
O -1.13324132 -2.13615595 0.74301586
C -0.03115458 -0.19172713 -0.00515298
C 0.22884407 1.20078600 -0.00049696
C 1.15990038 1.75305848 -0.85294779
C 1.87280682 0.95705689 -1.74475786
C 1.63284065 -0.41374830 -1.76639785
C 0.70588384 -0.98412293 -0.92168631
H -1.64707219 -0.52563929 2.86595993
H -1.64522241 0.95634762 1.91678554
H -2.89202784 -0.25545399 1.64003038
H -1.79130914 -2.43694891 1.37095059
H -0.30547012 1.85264507 0.67737874
H 1.33549840 2.82154741 -0.82484998
H 2.60229752 1.39806324 -2.41119481
H 2.18053330 -1.04507590 -2.45560278
H 0.53122896 -2.05019444 -0.95074142
17
Properties=species:S:1:pos:R:3 species_id=25-R1 rxn=25 role=R1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-384.2662899 energy_b2gp_plyp_d4=-384.5766035 energy_b2plyp_d4=-384.6547396 energy_b3lyp_d4=-384.9879863 energy_b3pw91_d4=-384.8288718 energy_b97_d3_op=-384.8304889 energy_b97m_v=-384.9447075 energy_blyp_d4=-384.8489781 energy_cam_b3lyp_d4=-384.7641888 energy_hf_d4=-382.6297953 energy_kappapr2scan50_d4=-384.5852641 energy_lc_omegapbe08_d3_bj=-384.6689456 energy_lrc_omegapbe_d3_bj=-384.6165992 energy_lrc_omegapbeh_d3=-384.5673637 energy_m05_2x_d3=-384.9114529 energy_m06_d4=-384.6778901 energy_m06_2x_d3=-384.7862229 energy_m06_hf_d3=-384.8915063 energy_m06_l_d4=-384.9004441 energy_mn15_d3=-384.6959177 energy_mpw2plyp_d4=-384.6482703 energy_o3lyp_d4=-384.8334066 energy_olyp_d3_bj=-384.902066 energy_pbe_d4=-384.4868233 energy_pbe0_d3_op=-384.503526 energy_pbe0_dh_d3_bj=-384.5320237 energy_pbe_qidh_d3_bj=-384.455646 energy_pr2scan50_d4=-384.6040704 energy_pr2scan69_d4=-384.5311944 energy_pb6b95_d3_bj=-385.4463762 energy_pw91_d4=-384.820302 energy_pwpb95_d4=-384.6872281 energy_r2scan_d4=-384.7438116 energy_r2scan0_d4=-384.6984802 energy_r2scan50_d4=-384.6612138 energy_r2scanh_d4=-384.7245824 energy_rev_dsd_pbep86_d4=-384.2526448 energy_tpss_d4=-385.034908 energy_tpssh_d4=-384.9908277 energy_omegab97m_2_v=-385.132477 energy_omegab97m_v=-384.7838931 energy_omegab97x_d4=-384.8375458 energy_omegab97x_2_d3_bj=-384.0680569 energy_omegab97x_v=-384.8240731 energy_omegam06_d3=-384.8375407 energy_omegar2scan_d4=-384.7333912 energy_x3lyp_d4=-384.8035505 pbc="F F F"
C -1.15995761 -0.59600570 1.10811799
C -1.23775568 -2.09304997 1.25574179
O -2.02039019 0.02936051 1.87744581
C -0.28144085 0.10458836 0.25641725
C -0.29119900 1.52004787 0.19435551
C 0.57340540 2.18896695 -0.64319191
C 1.47392400 1.49247669 -1.44542337
C 1.49471683 0.10155347 -1.39463699
C 0.63889640 -0.58956184 -0.56410556
H -1.48561352 -2.55372178 0.29667248
H -0.27959721 -2.48792958 1.60144355
H -2.00408445 -2.36933509 1.97796623
H -0.98542896 2.07609194 0.81179033
H 0.54933741 3.27133325 -0.67531438
H 2.14956144 2.02607611 -2.10050278
H 2.19119446 -0.44982052 -2.01433787
H 0.67443152 -1.67107167 -0.54244006
5
Properties=species:S:1:pos:R:3 species_id=25-R2 rxn=25 role=R2 multiplicity=singlet spin_multiplicity=1 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-40.45898358 energy_b2gp_plyp_d4=-40.48653224 energy_b2plyp_d4=-40.49404635 energy_b3lyp_d4=-40.54366737 energy_b3pw91_d4=-40.52638236 energy_b97_d3_op=-40.52145367 energy_b97m_v=-40.5339974 energy_blyp_d4=-40.50731324 energy_cam_b3lyp_d4=-40.50874428 energy_hf_d4=-40.22092115 energy_kappapr2scan50_d4=-40.49529785 energy_lc_omegapbe08_d3_bj=-40.51516736 energy_lrc_omegapbe_d3_bj=-40.50004127 energy_lrc_omegapbeh_d3=-40.49028223 energy_m05_2x_d3=-40.52304854 energy_m06_d4=-40.49918902 energy_m06_2x_d3=-40.50625337 energy_m06_hf_d3=-40.52283591 energy_m06_l_d4=-40.53034733 energy_mn15_d3=-40.49455327 energy_mpw2plyp_d4=-40.49278086 energy_o3lyp_d4=-40.52331929 energy_olyp_d3_bj=-40.52264825 energy_pbe_d4=-40.46829322 energy_pbe0_d3_op=-40.47815616 energy_pbe0_dh_d3_bj=-40.48517392 energy_pbe_qidh_d3_bj=-40.47834635 energy_pr2scan50_d4=-40.49648701 energy_pr2scan69_d4=-40.49250181 energy_pb6b95_d3_bj=-40.58457107 energy_pw91_d4=-40.50981863 energy_pwpb95_d4=-40.49633892 energy_r2scan_d4=-40.50395395 energy_r2scan0_d4=-40.50127338 energy_r2scan50_d4=-40.49921541 energy_r2scanh_d4=-40.5028001 energy_rev_dsd_pbep86_d4=-40.45472535 energy_tpss_d4=-40.54494228 energy_tpssh_d4=-40.54163071 energy_omegab97m_2_v=-40.54821989 energy_omegab97m_v=-40.49507163 energy_omegab97x_d4=-40.52117107 energy_omegab97x_2_d3_bj=-40.40910813 energy_omegab97x_v=-40.51865265 energy_omegam06_d3=-40.51286175 energy_omegar2scan_d4=-40.51422764 energy_x3lyp_d4=-40.51511943 pbc="F F F"
C -0.00000105 0.00000354 0.00000854
H -0.11309793 0.07646104 -1.08035404
H -0.80525302 -0.60967753 0.40702360
H 0.95826241 -0.46188294 0.23285039
H -0.03990941 0.99509589 0.44047052
22
Properties=species:S:1:pos:R:3 species_id=25-TS rxn=25 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-424.7047243 energy_b2gp_plyp_d4=-425.0431481 energy_b2plyp_d4=-425.1305991 energy_b3lyp_d4=-425.5145889 energy_b3pw91_d4=-425.3387991 energy_b97_d3_op=-425.3348358 energy_b97m_v=-425.4576517 energy_blyp_d4=-425.3435212 energy_cam_b3lyp_d4=-425.2541137 energy_hf_d4=-422.8016266 energy_kappapr2scan50_d4=-425.0605714 energy_lc_omegapbe08_d3_bj=-425.1617902 energy_lrc_omegapbe_d3_bj=-425.0995528 energy_lrc_omegapbeh_d3=-425.0412892 energy_m05_2x_d3=-425.4143504 energy_m06_d4=-425.1567145 energy_m06_2x_d3=-425.2723279 energy_m06_hf_d3=-425.3914533 energy_m06_l_d4=-425.4115278 energy_mn15_d3=-425.172738 energy_mpw2plyp_d4=-425.1219617 energy_o3lyp_d4=-425.3356324 energy_olyp_d3_bj=-425.4106965 energy_pbe_d4=-424.946022 energy_pbe0_d3_op=-424.9648464 energy_pbe0_dh_d3_bj=-424.9980316 energy_pbe_qidh_d3_bj=-424.9129335 energy_pr2scan50_d4=-425.0799668 energy_pr2scan69_d4=-425.0006378 energy_pb6b95_d3_bj=-426.0109054 energy_pw91_d4=-425.3212957 energy_pwpb95_d4=-425.1638291 energy_r2scan_d4=-425.2338818 energy_r2scan0_d4=-425.1797398 energy_r2scan50_d4=-425.1342583 energy_r2scanh_d4=-425.2110716 energy_rev_dsd_pbep86_d4=-424.6864154 energy_tpss_d4=-425.5660083 energy_tpssh_d4=-425.5160826 energy_omegab97m_2_v=-425.6590093 energy_omegab97m_v=-425.2570674 energy_omegab97x_d4=-425.3376697 energy_omegab97x_2_d3_bj=-424.4581929 energy_omegab97x_v=-425.3214148 energy_omegam06_d3=-425.330723 energy_omegar2scan_d4=-425.2297502 energy_x3lyp_d4=-425.301524 pbc="F F F"
C 1.05070829 1.72519444 -0.31014902
C -0.21976539 1.02847285 -0.65656456
C 1.07626311 -1.11711380 1.36146451
O 1.89824074 1.10710917 0.53113468
H -0.84281590 1.63184535 -1.30946381
H -0.02012489 0.07957525 -1.16498386
H 1.45998736 0.00083716 0.92455644
H 1.94038833 -1.45328459 1.92755041
H 0.20537732 -0.90700462 1.97466279
H 0.86291147 -1.72240675 0.48607227
H -0.79869386 0.80353530 0.24437160
C 1.47531378 2.98725681 -0.79419238
C 2.71459294 3.53616006 -0.37694188
C 0.70409345 3.75379689 -1.70158824
C 3.14010898 4.76272321 -0.83849224
H 3.33051684 2.97897259 0.31531037
C 1.14678559 4.97897622 -2.15176264
H -0.24791308 3.38521652 -2.05784177
C 2.36586495 5.50014565 -1.72899000
H 4.09177344 5.15433209 -0.49996138
H 0.53230730 5.53975503 -2.84564595
H 2.70567999 6.46271945 -2.08765614
5
Properties=species:S:1:pos:R:3 species_id=26-P2 rxn=26 role=P2 multiplicity=doublet spin_multiplicity=2 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-114.9308233 energy_b2gp_plyp_d4=-115.0044849 energy_b2plyp_d4=-115.0250995 energy_b3lyp_d4=-115.1144857 energy_b3pw91_d4=-115.0665085 energy_b97_d3_op=-115.065594 energy_b97m_v=-115.0788614 energy_blyp_d4=-115.0803469 energy_cam_b3lyp_d4=-115.0610016 energy_hf_d4=-114.4818766 energy_kappapr2scan50_d4=-115.0060204 energy_lc_omegapbe08_d3_bj=-115.0336447 energy_lrc_omegapbe_d3_bj=-115.0117976 energy_lrc_omegapbeh_d3=-114.9932242 energy_m05_2x_d3=-115.0843696 energy_m06_d4=-115.0375416 energy_m06_2x_d3=-115.0515931 energy_m06_hf_d3=-115.0719131 energy_m06_l_d4=-115.0895319 energy_mn15_d3=-115.0301983 energy_mpw2plyp_d4=-115.0233917 energy_o3lyp_d4=-115.0695193 energy_olyp_d3_bj=-115.0797078 energy_pbe_d4=-114.97156 energy_pbe0_d3_op=-114.9760101 energy_pbe0_dh_d3_bj=-114.9801453 energy_pbe_qidh_d3_bj=-114.9648083 energy_pr2scan50_d4=-115.0088405 energy_pr2scan69_d4=-114.9941269 energy_pb6b95_d3_bj=-115.2369759 energy_pw91_d4=-115.0650385 energy_pwpb95_d4=-115.0313886 energy_r2scan_d4=-115.0447937 energy_r2scan0_d4=-115.0306493 energy_r2scan50_d4=-115.0186709 energy_r2scanh_d4=-115.0388472 energy_rev_dsd_pbep86_d4=-114.9201445 energy_tpss_d4=-115.1241837 energy_tpssh_d4=-115.1115251 energy_omegab97m_2_v=-115.1455072 energy_omegab97m_v=-115.0520287 energy_omegab97x_d4=-115.0722419 energy_omegab97x_2_d3_bj=-114.8631082 energy_omegab97x_v=-115.0630952 energy_omegam06_d3=-115.0682304 energy_omegar2scan_d4=-115.0476901 energy_x3lyp_d4=-115.0647716 pbc="F F F"
C 0.00247608 0.00234543 -0.05410526
O 0.44141403 0.75081778 0.98900764
H 0.81728555 -0.42552904 -0.65399354
H -0.53099898 -0.85209077 0.40364502
H -0.73017668 0.52445659 -0.68455285
6
Properties=species:S:1:pos:R:3 species_id=26-R2 rxn=26 role=R2 multiplicity=singlet spin_multiplicity=1 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-115.6120986 energy_b2gp_plyp_d4=-115.6809656 energy_b2plyp_d4=-115.7001553 energy_b3lyp_d4=-115.7892185 energy_b3pw91_d4=-115.7423321 energy_b97_d3_op=-115.7400111 energy_b97m_v=-115.7502767 energy_blyp_d4=-115.7478425 energy_cam_b3lyp_d4=-115.7342137 energy_hf_d4=-115.1081922 energy_kappapr2scan50_d4=-115.6825454 energy_lc_omegapbe08_d3_bj=-115.7141416 energy_lrc_omegapbe_d3_bj=-115.6886098 energy_lrc_omegapbeh_d3=-115.667328 energy_m05_2x_d3=-115.7614427 energy_m06_d4=-115.712559 energy_m06_2x_d3=-115.7275598 energy_m06_hf_d3=-115.7546608 energy_m06_l_d4=-115.7600539 energy_mn15_d3=-115.7057192 energy_mpw2plyp_d4=-115.6976337 energy_o3lyp_d4=-115.7435886 energy_olyp_d3_bj=-115.7527652 energy_pbe_d4=-115.6419893 energy_pbe0_d3_op=-115.6474197 energy_pbe0_dh_d3_bj=-115.6547367 energy_pbe_qidh_d3_bj=-115.6428131 energy_pr2scan50_d4=-115.6838126 energy_pr2scan69_d4=-115.673125 energy_pb6b95_d3_bj=-115.9115012 energy_pw91_d4=-115.7378074 energy_pwpb95_d4=-115.7063573 energy_r2scan_d4=-115.7137222 energy_r2scan0_d4=-115.698918 energy_r2scan50_d4=-115.6856059 energy_r2scanh_d4=-115.7076063 energy_rev_dsd_pbep86_d4=-115.5977689 energy_tpss_d4=-115.7944661 energy_tpssh_d4=-115.7821447 energy_omegab97m_2_v=-115.8241307 energy_omegab97m_v=-115.7227921 energy_omegab97x_d4=-115.7471322 energy_omegab97x_2_d3_bj=-115.5330773 energy_omegab97x_v=-115.7377067 energy_omegam06_d3=-115.7425447 energy_omegar2scan_d4=-115.7221324 energy_x3lyp_d4=-115.7367725 pbc="F F F"
C -0.03705267 -0.35120109 0.05904191
O 0.64288678 0.86927878 -0.13369790
H 0.72117219 -1.11911676 0.20681900
H -0.68176804 -0.33147924 0.94512319
H -0.64251653 -0.63060398 -0.81073868
H -0.00272273 1.56312229 -0.26654752
23
Properties=species:S:1:pos:R:3 species_id=26-TS rxn=26 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-499.853525 energy_b2gp_plyp_d4=-500.243882 energy_b2plyp_d4=-500.3452906 energy_b3lyp_d4=-500.7717581 energy_b3pw91_d4=-500.5652784 energy_b97_d3_op=-500.5637896 energy_b97m_v=-500.6893329 energy_blyp_d4=-500.601705 energy_cam_b3lyp_d4=-500.4879491 energy_hf_d4=-497.6888703 energy_kappapr2scan50_d4=-500.2543337 energy_lc_omegapbe08_d3_bj=-500.3634327 energy_lrc_omegapbe_d3_bj=-500.2961572 energy_lrc_omegapbeh_d3=-500.2260761 energy_m05_2x_d3=-500.6580386 energy_m06_d4=-500.3797211 energy_m06_2x_d3=-500.4992769 energy_m06_hf_d3=-500.6259361 energy_m06_l_d4=-500.6561083 energy_mn15_d3=-500.3930303 energy_mpw2plyp_d4=-500.3347202 energy_o3lyp_d4=-500.5683639 energy_olyp_d3_bj=-500.6560802 energy_pbe_d4=-500.1362396 energy_pbe0_d3_op=-500.1431933 energy_pbe0_dh_d3_bj=-500.1735957 energy_pbe_qidh_d3_bj=-500.0815049 energy_pr2scan50_d4=-500.2737262 energy_pr2scan69_d4=-500.184819 energy_pb6b95_d3_bj=-501.3473038 energy_pw91_d4=-500.5659057 energy_pwpb95_d4=-500.3809903 energy_r2scan_d4=-500.4580799 energy_r2scan0_d4=-500.3859979 energy_r2scan50_d4=-500.3245895 energy_r2scanh_d4=-500.4278299 energy_rev_dsd_pbep86_d4=-499.8337481 energy_tpss_d4=-500.8319508 energy_tpssh_d4=-500.7701181 energy_omegab97m_2_v=-500.941742 energy_omegab97m_v=-500.4913195 energy_omegab97x_d4=-500.5690485 energy_omegab97x_2_d3_bj=-499.5873152 energy_omegab97x_v=-500.5467871 energy_omegam06_d3=-500.5656443 energy_omegar2scan_d4=-500.4448294 energy_x3lyp_d4=-500.5344224 pbc="F F F"
C -1.50576765 -0.52232804 1.05569622
C -1.78556136 -1.98774854 1.08082789
O -2.29963034 0.25617621 1.80601053
C -0.46548137 0.13036870 0.35142291
C -0.31874068 1.53849667 0.43299779
C 0.68821802 2.18790014 -0.24693816
C 1.59133622 1.47966733 -1.03385084
C 1.46438218 0.09685611 -1.12694566
C 0.46391697 -0.57097767 -0.45442169
H -1.08361037 -2.53639720 0.46022804
H -1.71642543 -2.37417793 2.10216995
H -2.79888973 -2.19412098 0.72670536
H -1.01208614 2.10542003 1.03923714
H 0.77388195 3.26467989 -0.16491831
H 2.37993394 1.99539331 -1.56560622
H 2.15949249 -0.46838953 -1.73579072
H 0.39972883 -1.64562933 -0.55368682
O -4.11004131 -0.83154964 2.67839884
H -3.36098171 -0.18232326 2.14533184
C -3.89479612 -0.82172960 4.05205434
H -3.10845896 -1.52815241 4.34100798
H -3.66437228 0.17584397 4.43440987
H -4.82823673 -1.17208487 4.50798015
4
Properties=species:S:1:pos:R:3 species_id=27-P1 rxn=27 role=P1 multiplicity=doublet spin_multiplicity=2 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-548.6684131 energy_b2gp_plyp_d4=-549.0380398 energy_b2plyp_d4=-549.1080474 energy_b3lyp_d4=-549.3323502 energy_b3pw91_d4=-549.2196956 energy_b97_d3_op=-549.1927781 energy_b97m_v=-549.1335505 energy_blyp_d4=-549.3101311 energy_cam_b3lyp_d4=-549.2799348 energy_hf_d4=-547.9080518 energy_kappapr2scan50_d4=-549.0334347 energy_lc_omegapbe08_d3_bj=-549.084041 energy_lrc_omegapbe_d3_bj=-549.0523582 energy_lrc_omegapbeh_d3=-549.0347621 energy_m05_2x_d3=-549.2758177 energy_m06_d4=-549.2089711 energy_m06_2x_d3=-549.2256162 energy_m06_hf_d3=-549.2735232 energy_m06_l_d4=-549.256455 energy_mn15_d3=-549.1826244 energy_mpw2plyp_d4=-549.11516 energy_o3lyp_d4=-549.2605306 energy_olyp_d3_bj=-549.3043713 energy_pbe_d4=-549.0008913 energy_pbe0_d3_op=-549.0144219 energy_pbe0_dh_d3_bj=-548.9964239 energy_pbe_qidh_d3_bj=-548.921074 energy_pr2scan50_d4=-549.0549059 energy_pr2scan69_d4=-548.9764301 energy_pb6b95_d3_bj=-549.7820855 energy_pw91_d4=-549.2722092 energy_pwpb95_d4=-549.1847696 energy_r2scan_d4=-549.216479 energy_r2scan0_d4=-549.1803344 energy_r2scan50_d4=-549.1478589 energy_r2scanh_d4=-549.201551 energy_rev_dsd_pbep86_d4=-548.7896538 energy_tpss_d4=-549.3366366 energy_tpssh_d4=-549.3098159 energy_omegab97m_2_v=-549.4270576 energy_omegab97m_v=-549.2308457 energy_omegab97x_d4=-549.2522869 energy_omegab97x_2_d3_bj=-548.5955255 energy_omegab97x_v=-549.1796583 energy_omegam06_d3=-549.2569275 energy_omegar2scan_d4=-549.1929817 energy_x3lyp_d4=-549.2351714 pbc="F F F"
S 0.24202156 -0.40991238 -0.39500579
O -1.03350769 -0.43266541 0.32090302
O 1.20177976 0.71740463 0.27263838
H 0.65904698 1.38934332 0.70554886
2
Properties=species:S:1:pos:R:3 species_id=27-P2 rxn=27 role=P2 multiplicity=doublet spin_multiplicity=2 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-75.67581408 energy_b2gp_plyp_d4=-75.71692452 energy_b2plyp_d4=-75.72887524 energy_b3lyp_d4=-75.77506237 energy_b3pw91_d4=-75.74363613 energy_b97_d3_op=-75.7437825 energy_b97m_v=-75.74453216 energy_blyp_d4=-75.76245005 energy_cam_b3lyp_d4=-75.7490044 energy_hf_d4=-75.4277929 energy_kappapr2scan50_d4=-75.71323245 energy_lc_omegapbe08_d3_bj=-75.72594732 energy_lrc_omegapbe_d3_bj=-75.71073347 energy_lrc_omegapbeh_d3=-75.69973075 energy_m05_2x_d3=-75.75866141 energy_m06_d4=-75.73414269 energy_m06_2x_d3=-75.73933933 energy_m06_hf_d3=-75.74741811 energy_m06_l_d4=-75.75843328 energy_mn15_d3=-75.7279271 energy_mpw2plyp_d4=-75.7276519 energy_o3lyp_d4=-75.74733358 energy_olyp_d3_bj=-75.75171507 energy_pbe_d4=-75.68890958 energy_pbe0_d3_op=-75.69181323 energy_pbe0_dh_d3_bj=-75.69350425 energy_pbe_qidh_d3_bj=-75.68701201 energy_pr2scan50_d4=-75.71446457 energy_pr2scan69_d4=-75.70718479 energy_pb6b95_d3_bj=-75.85148346 energy_pw91_d4=-75.74495663 energy_pwpb95_d4=-75.73046267 energy_r2scan_d4=-75.73531497 energy_r2scan0_d4=-75.72701453 energy_r2scan50_d4=-75.71928523 energy_r2scanh_d4=-75.73192388 energy_rev_dsd_pbep86_d4=-75.66586889 energy_tpss_d4=-75.77665315 energy_tpssh_d4=-75.76942292 energy_omegab97m_2_v=-75.79672473 energy_omegab97m_v=-75.74465474 energy_omegab97x_d4=-75.74969403 energy_omegab97x_2_d3_bj=-75.63788188 energy_omegab97x_v=-75.74188433 energy_omegam06_d3=-75.75106159 energy_omegar2scan_d4=-75.73598285 energy_x3lyp_d4=-75.7480743 pbc="F F F"
O -0.24881403 -0.35227898 0.22290030
H 0.24881403 0.35227898 -0.22290030
3
Properties=species:S:1:pos:R:3 species_id=27-R1 rxn=27 role=R1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-547.9762072 energy_b2gp_plyp_d4=-548.3508349 energy_b2plyp_d4=-548.4235201 energy_b3lyp_d4=-548.6439067 energy_b3pw91_d4=-548.5315489 energy_b97_d3_op=-548.5066547 energy_b97m_v=-548.4499503 energy_blyp_d4=-548.6352469 energy_cam_b3lyp_d4=-548.5893653 energy_hf_d4=-547.2345318 energy_kappapr2scan50_d4=-548.3437438 energy_lc_omegapbe08_d3_bj=-548.3849942 energy_lrc_omegapbe_d3_bj=-548.3633501 energy_lrc_omegapbeh_d3=-548.3463174 energy_m05_2x_d3=-548.5805077 energy_m06_d4=-548.5198721 energy_m06_2x_d3=-548.5320844 energy_m06_hf_d3=-548.5643368 energy_m06_l_d4=-548.5792402 energy_mn15_d3=-548.490957 energy_mpw2plyp_d4=-548.4290815 energy_o3lyp_d4=-548.5789077 energy_olyp_d3_bj=-548.6271817 energy_pbe_d4=-548.3249181 energy_pbe0_d3_op=-548.3290368 energy_pbe0_dh_d3_bj=-548.306121 energy_pbe_qidh_d3_bj=-548.2297406 energy_pr2scan50_d4=-548.365833 energy_pr2scan69_d4=-548.2822061 energy_pb6b95_d3_bj=-549.0939117 energy_pw91_d4=-548.5936002 energy_pwpb95_d4=-548.4969904 energy_r2scan_d4=-548.5389557 energy_r2scan0_d4=-548.4957531 energy_r2scan50_d4=-548.4567295 energy_r2scanh_d4=-548.521146 energy_rev_dsd_pbep86_d4=-548.09891 energy_tpss_d4=-548.6588702 energy_tpssh_d4=-548.6284052 energy_omegab97m_2_v=-548.7355862 energy_omegab97m_v=-548.5418321 energy_omegab97x_d4=-548.5609223 energy_omegab97x_2_d3_bj=-547.9160008 energy_omegab97x_v=-548.4881066 energy_omegam06_d3=-548.5662664 energy_omegar2scan_d4=-548.5036187 energy_x3lyp_d4=-548.5486757 pbc="F F F"
S 0.25989403 -0.36775347 0.00000000
O -1.20859522 -0.57842453 0.00000000
O 0.94870120 0.94617900 0.00000000
3
Properties=species:S:1:pos:R:3 species_id=27-R2 rxn=27 role=R2 multiplicity=singlet spin_multiplicity=1 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-76.37679382 energy_b2gp_plyp_d4=-76.41361778 energy_b2plyp_d4=-76.42517499 energy_b3lyp_d4=-76.47313393 energy_b3pw91_d4=-76.44287855 energy_b97_d3_op=-76.44197623 energy_b97m_v=-76.4396742 energy_blyp_d4=-76.45631714 energy_cam_b3lyp_d4=-76.44496292 energy_hf_d4=-76.0677686 energy_kappapr2scan50_d4=-76.4101545 energy_lc_omegapbe08_d3_bj=-76.42738855 energy_lrc_omegapbe_d3_bj=-76.41155874 energy_lrc_omegapbeh_d3=-76.39642825 energy_m05_2x_d3=-76.45698389 energy_m06_d4=-76.43161992 energy_m06_2x_d3=-76.43593533 energy_m06_hf_d3=-76.44799409 energy_m06_l_d4=-76.45246953 energy_mn15_d3=-76.4246754 energy_mpw2plyp_d4=-76.42290564 energy_o3lyp_d4=-76.44662335 energy_olyp_d3_bj=-76.45127466 energy_pbe_d4=-76.38681813 energy_pbe0_d3_op=-76.38637809 energy_pbe0_dh_d3_bj=-76.38921483 energy_pbe_qidh_d3_bj=-76.38505202 energy_pr2scan50_d4=-76.40984733 energy_pr2scan69_d4=-76.40501729 energy_pb6b95_d3_bj=-76.54964591 energy_pw91_d4=-76.4451017 energy_pwpb95_d4=-76.42689616 energy_r2scan_d4=-76.42886872 energy_r2scan0_d4=-76.41722842 energy_r2scan50_d4=-76.40626649 energy_r2scanh_d4=-76.4241276 energy_rev_dsd_pbep86_d4=-76.36234328 energy_tpss_d4=-76.47080196 energy_tpssh_d4=-76.4625892 energy_omegab97m_2_v=-76.49654719 energy_omegab97m_v=-76.43727469 energy_omegab97x_d4=-76.44703782 energy_omegab97x_2_d3_bj=-76.32718216 energy_omegab97x_v=-76.4385047 energy_omegam06_d3=-76.44747842 energy_omegar2scan_d4=-76.43376962 energy_x3lyp_d4=-76.44335552 pbc="F F F"
O -0.25211023 -0.10999081 0.27182099
H -0.01777215 0.78540763 0.02624297
H 0.26988138 -0.67541683 -0.29806397
6
Properties=species:S:1:pos:R:3 species_id=27-TS rxn=27 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-624.3323373 energy_b2gp_plyp_d4=-624.7468508 energy_b2plyp_d4=-624.8354414 energy_b3lyp_d4=-625.1124101 energy_b3pw91_d4=-624.9680196 energy_b97_d3_op=-624.9421313 energy_b97m_v=-624.8833574 energy_blyp_d4=-625.0913662 energy_cam_b3lyp_d4=-625.0289414 energy_hf_d4=-623.3027384 energy_kappapr2scan50_d4=-624.7413538 energy_lc_omegapbe08_d3_bj=-624.8006635 energy_lrc_omegapbe_d3_bj=-624.7661342 energy_lrc_omegapbeh_d3=-624.736234 energy_m05_2x_d3=-625.0296735 energy_m06_d4=-624.9433652 energy_m06_2x_d3=-624.9599235 energy_m06_hf_d3=-625.0084225 energy_m06_l_d4=-625.0229668 energy_mn15_d3=-624.9102462 energy_mpw2plyp_d4=-624.8397177 energy_o3lyp_d4=-625.0122118 energy_olyp_d3_bj=-625.0732267 energy_pbe_d4=-624.7122501 energy_pbe0_d3_op=-624.7093768 energy_pbe0_dh_d3_bj=-624.6863053 energy_pbe_qidh_d3_bj=-624.5977582 energy_pr2scan50_d4=-624.7636118 energy_pr2scan69_d4=-624.6700786 energy_pb6b95_d3_bj=-625.634838 energy_pw91_d4=-625.040041 energy_pwpb95_d4=-624.9123772 energy_r2scan_d4=-624.9647745 energy_r2scan0_d4=-624.9059816 energy_r2scan50_d4=-624.855033 energy_r2scanh_d4=-624.9402979 energy_rev_dsd_pbep86_d4=-624.443494 energy_tpss_d4=-625.1288133 energy_tpssh_d4=-625.0876117 energy_omegab97m_2_v=-625.2200994 energy_omegab97m_v=-624.9710177 energy_omegab97x_d4=-624.9977756 energy_omegab97x_2_d3_bj=-624.2238355 energy_omegab97x_v=-624.9174356 energy_omegam06_d3=-625.0041682 energy_omegar2scan_d4=-624.9294916 energy_x3lyp_d4=-624.9878998 pbc="F F F"
O -0.65570369 0.31661282 -1.12025061
S -0.89452938 0.24097778 0.33562267
O 0.39242249 -0.33175151 1.05564599
H 1.40179215 -0.20166857 0.37285470
O 1.91828579 -0.47254693 -0.59144808
H 1.34033364 -0.10058360 -1.28743167
8
Properties=species:S:1:pos:R:3 species_id=28-TS rxn=28 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-588.423394 energy_b2gp_plyp_d4=-588.8258768 energy_b2plyp_d4=-588.9078081 energy_b3lyp_d4=-589.1849419 energy_b3pw91_d4=-589.0534783 energy_b97_d3_op=-589.0244974 energy_b97m_v=-588.9781822 energy_blyp_d4=-589.1419477 energy_cam_b3lyp_d4=-589.094895 energy_hf_d4=-587.4548838 energy_kappapr2scan50_d4=-588.8302101 energy_lc_omegapbe08_d3_bj=-588.8921712 energy_lrc_omegapbe_d3_bj=-588.8562472 energy_lrc_omegapbeh_d3=-588.8326633 energy_m05_2x_d3=-589.0987205 energy_m06_d4=-589.0135658 energy_m06_2x_d3=-589.0335456 energy_m06_hf_d3=-589.0856662 energy_m06_l_d4=-589.1020968 energy_mn15_d3=-588.982725 energy_mpw2plyp_d4=-588.9132347 energy_o3lyp_d4=-589.092616 energy_olyp_d3_bj=-589.1456758 energy_pbe_d4=-588.7926314 energy_pbe0_d3_op=-588.8034397 energy_pbe0_dh_d3_bj=-588.7855437 energy_pbe_qidh_d3_bj=-588.6969373 energy_pr2scan50_d4=-588.8537978 energy_pr2scan69_d4=-588.7640773 energy_pb6b95_d3_bj=-589.6727694 energy_pw91_d4=-589.1034229 energy_pwpb95_d4=-588.9852167 energy_r2scan_d4=-589.0390851 energy_r2scan0_d4=-588.9916991 energy_r2scan50_d4=-588.9508158 energy_r2scanh_d4=-589.0192845 energy_rev_dsd_pbep86_d4=-588.543025 energy_tpss_d4=-589.2012793 energy_tpssh_d4=-589.1663916 energy_omegab97m_2_v=-589.2745369 energy_omegab97m_v=-589.0318084 energy_omegab97x_d4=-589.0760187 energy_omegab97x_2_d3_bj=-588.3124749 energy_omegab97x_v=-589.0008417 energy_omegam06_d3=-589.0737265 energy_omegar2scan_d4=-589.0113367 energy_x3lyp_d4=-589.0616686 pbc="F F F"
S 0.28670093 -0.43834841 -0.43659540
O -1.12049748 -0.03434642 -0.33495810
O 1.24228940 0.42097508 0.49745871
H 0.46476406 1.40035371 1.22316877
C -0.20556366 2.17722127 1.78852785
H -0.94741247 1.59823929 2.33005009
H 0.48397906 2.71014365 2.43909867
H -0.64712553 2.80722564 1.02225026
13
Properties=species:S:1:pos:R:3 species_id=29-P2 rxn=29 role=P2 multiplicity=doublet spin_multiplicity=2 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-157.5658877 energy_b2gp_plyp_d4=-157.6895423 energy_b2plyp_d4=-157.7196487 energy_b3lyp_d4=-157.8867883 energy_b3pw91_d4=-157.8242147 energy_b97_d3_op=-157.8143833 energy_b97m_v=-157.8665121 energy_blyp_d4=-157.7828284 energy_cam_b3lyp_d4=-157.7733732 energy_hf_d4=-156.7718712 energy_kappapr2scan50_d4=-157.7133526 energy_lc_omegapbe08_d3_bj=-157.7740811 energy_lrc_omegapbe_d3_bj=-157.7317021 energy_lrc_omegapbeh_d3=-157.706415 energy_m05_2x_d3=-157.8363927 energy_m06_d4=-157.7365645 energy_m06_2x_d3=-157.7771528 energy_m06_hf_d3=-157.8305033 energy_m06_l_d4=-157.8436428 energy_mn15_d3=-157.7359811 energy_mpw2plyp_d4=-157.7172875 energy_o3lyp_d4=-157.8137077 energy_olyp_d3_bj=-157.8326424 energy_pbe_d4=-157.6391175 energy_pbe0_d3_op=-157.6661171 energy_pbe0_dh_d3_bj=-157.6876671 energy_pbe_qidh_d3_bj=-157.6552557 energy_pr2scan50_d4=-157.7205501 energy_pr2scan69_d4=-157.6956789 energy_pb6b95_d3_bj=-158.0648128 energy_pw91_d4=-157.7898014 energy_pwpb95_d4=-157.732394 energy_r2scan_d4=-157.7647932 energy_r2scan0_d4=-157.7540427 energy_r2scan50_d4=-157.7459163 energy_r2scanh_d4=-157.7601268 energy_rev_dsd_pbep86_d4=-157.5605549 energy_tpss_d4=-157.9012224 energy_tpssh_d4=-157.8875071 energy_omegab97m_2_v=-157.9292291 energy_omegab97m_v=-157.755011 energy_omegab97x_d4=-157.8188596 energy_omegab97x_2_d3_bj=-157.4354403 energy_omegab97x_v=-157.8114339 energy_omegam06_d3=-157.8003528 energy_omegar2scan_d4=-157.7846537 energy_x3lyp_d4=-157.7929346 pbc="F F F"
C -1.25109394 -0.78554207 0.07909388
C 0.00440571 -0.03286676 -0.19314579
C 1.30847143 -0.68024347 0.11864412
C -0.05556748 1.45256290 -0.27558769
H -1.51627597 -0.75874301 1.14835259
H -2.10036654 -0.36431881 -0.46422853
H -1.15724310 -1.83953143 -0.19330242
H 1.53742815 -0.63318933 1.19554990
H 1.30992448 -1.73802841 -0.15523597
H 2.13664612 -0.18999807 -0.39872854
H -0.09131396 1.91319590 0.72485939
H 0.82249132 1.86495249 -0.77840937
H -0.94750521 1.79175108 -0.80786157
14
Properties=species:S:1:pos:R:3 species_id=29-R1 rxn=29 role=R1 multiplicity=singlet spin_multiplicity=1 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-158.2332219 energy_b2gp_plyp_d4=-158.3517841 energy_b2plyp_d4=-158.3807288 energy_b3lyp_d4=-158.5490971 energy_b3pw91_d4=-158.486269 energy_b97_d3_op=-158.4771364 energy_b97m_v=-158.5281757 energy_blyp_d4=-158.437558 energy_cam_b3lyp_d4=-158.4336941 energy_hf_d4=-157.4003834 energy_kappapr2scan50_d4=-158.3760378 energy_lc_omegapbe08_d3_bj=-158.4401288 energy_lrc_omegapbe_d3_bj=-158.3941796 energy_lrc_omegapbeh_d3=-158.368869 energy_m05_2x_d3=-158.5002523 energy_m06_d4=-158.3963709 energy_m06_2x_d3=-158.4392911 energy_m06_hf_d3=-158.5029474 energy_m06_l_d4=-158.5025949 energy_mn15_d3=-158.3987885 energy_mpw2plyp_d4=-158.378106 energy_o3lyp_d4=-158.47309 energy_olyp_d3_bj=-158.4931788 energy_pbe_d4=-158.2947803 energy_pbe0_d3_op=-158.3241561 energy_pbe0_dh_d3_bj=-158.3493117 energy_pbe_qidh_d3_bj=-158.3189672 energy_pr2scan50_d4=-158.3821831 energy_pr2scan69_d4=-158.3612831 energy_pb6b95_d3_bj=-158.7274863 energy_pw91_d4=-158.447493 energy_pwpb95_d4=-158.3952684 energy_r2scan_d4=-158.419501 energy_r2scan0_d4=-158.4094927 energy_r2scan50_d4=-158.4020035 energy_r2scanh_d4=-158.4151414 energy_rev_dsd_pbep86_d4=-158.2245519 energy_tpss_d4=-158.5607854 energy_tpssh_d4=-158.5476249 energy_omegab97m_2_v=-158.5967547 energy_omegab97m_v=-158.4140646 energy_omegab97x_d4=-158.4819772 energy_omegab97x_2_d3_bj=-158.0912676 energy_omegab97x_v=-158.4756161 energy_omegam06_d3=-158.4621304 energy_omegar2scan_d4=-158.4436806 energy_x3lyp_d4=-158.4524675 pbc="F F F"
C -1.27147216 -0.70048569 -0.06356329
C -0.02222289 0.04115241 0.40243878
C 1.23807121 -0.75637357 0.08092898
C 0.04403518 1.43722223 -0.20943267
H -1.33993290 -1.68963358 0.39406104
H -2.17879122 -0.14809384 0.18970516
H -1.25511357 -0.83548772 -1.14903111
H -0.08241120 0.15241620 1.49055991
H 2.13393569 -0.24436123 0.43840129
H 1.20934714 -1.74655031 0.54053923
H 1.34060527 -0.89294825 -0.99961028
H 0.92105369 1.98409565 0.14313484
H -0.84247422 2.02330562 0.04179794
H 0.10536997 1.37574308 -1.29993283
17
Properties=species:S:1:pos:R:3 species_id=29-TS rxn=29 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-706.2049073 energy_b2gp_plyp_d4=-706.6968296 energy_b2plyp_d4=-706.8022251 energy_b3lyp_d4=-707.1988365 energy_b3pw91_d4=-707.0220211 energy_b97_d3_op=-706.9892346 energy_b97m_v=-706.9832288 energy_blyp_d4=-707.0827617 energy_cam_b3lyp_d4=-707.0260247 energy_hf_d4=-704.6464345 energy_kappapr2scan50_d4=-706.7181502 energy_lc_omegapbe08_d3_bj=-706.8236837 energy_lrc_omegapbe_d3_bj=-706.7581504 energy_lrc_omegapbeh_d3=-706.7189817 energy_m05_2x_d3=-707.0799803 energy_m06_d4=-706.9225614 energy_m06_2x_d3=-706.972417 energy_m06_hf_d3=-707.057462 energy_m06_l_d4=-707.0897947 energy_mn15_d3=-706.8976172 energy_mpw2plyp_d4=-706.8057123 energy_o3lyp_d4=-707.0542981 energy_olyp_d3_bj=-707.1290883 energy_pbe_d4=-706.6297895 energy_pbe0_d3_op=-706.657402 energy_pbe0_dh_d3_bj=-706.6573255 energy_pbe_qidh_d3_bj=-706.5429083 energy_pr2scan50_d4=-706.7467971 energy_pr2scan69_d4=-706.6381711 energy_pb6b95_d3_bj=-707.8249247 energy_pw91_d4=-707.0515261 energy_pwpb95_d4=-706.8920172 energy_r2scan_d4=-706.9654034 energy_r2scan0_d4=-706.9079892 energy_r2scan50_d4=-706.8601764 energy_r2scanh_d4=-706.9412613 energy_rev_dsd_pbep86_d4=-706.3174213 energy_tpss_d4=-707.227377 energy_tpssh_d4=-707.1815491 energy_omegab97m_2_v=-707.3333579 energy_omegab97m_v=-706.9576052 energy_omegab97x_d4=-707.0436916 energy_omegab97x_2_d3_bj=-705.9985867 energy_omegab97x_v=-706.964281 energy_omegam06_d3=-707.0299337 energy_omegar2scan_d4=-706.9478803 energy_x3lyp_d4=-707.0072268 pbc="F F F"
S 0.40626062 -0.65724560 -0.55902204
O -1.02793094 -0.31629698 -0.51148998
O 1.40059396 0.07666295 0.31858816
H 0.35248244 1.37594800 1.31196708
C -0.21532392 2.21107271 1.77937785
C 0.75820330 2.94704724 2.68891927
H 1.14807911 2.29029026 3.46870108
H 1.60361412 3.34666535 2.12595627
H 0.25489588 3.78647815 3.17886221
C -0.71469021 3.09933758 0.64800044
H 0.11483919 3.48979719 0.05519470
H -1.38239058 2.55052045 -0.01759837
H -1.26551613 3.95345399 1.05386759
C -1.36426481 1.59042248 2.56253903
H -2.03287367 1.03342465 1.90496604
H -0.99737497 0.90973761 3.33323769
H -1.94713375 2.37257095 3.05891210
8
Properties=species:S:1:pos:R:3 species_id=30-P2 rxn=30 role=P2 multiplicity=doublet spin_multiplicity=2 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-117.0870702 energy_b2gp_plyp_d4=-117.1817703 energy_b2plyp_d4=-117.2063927 energy_b3lyp_d4=-117.3263814 energy_b3pw91_d4=-117.2746446 energy_b97_d3_op=-117.2718346 energy_b97m_v=-117.3125995 energy_blyp_d4=-117.2629749 energy_cam_b3lyp_d4=-117.243664 energy_hf_d4=-116.5357894 energy_kappapr2scan50_d4=-117.1925899 energy_lc_omegapbe08_d3_bj=-117.225899 energy_lrc_omegapbe_d3_bj=-117.2027932 energy_lrc_omegapbeh_d3=-117.1859247 energy_m05_2x_d3=-117.2917717 energy_m06_d4=-117.2153283 energy_m06_2x_d3=-117.2474076 energy_m06_hf_d3=-117.2851943 energy_m06_l_d4=-117.2931143 energy_mn15_d3=-117.2167911 energy_mpw2plyp_d4=-117.2044815 energy_o3lyp_d4=-117.2738494 energy_olyp_d3_bj=-117.2875039 energy_pbe_d4=-117.1475523 energy_pbe0_d3_op=-117.1615389 energy_pbe0_dh_d3_bj=-117.1725545 energy_pbe_qidh_d3_bj=-117.1478369 energy_pr2scan50_d4=-117.1989842 energy_pr2scan69_d4=-117.176699 energy_pb6b95_d3_bj=-117.4612112 energy_pw91_d4=-117.2572381 energy_pwpb95_d4=-117.2143995 energy_r2scan_d4=-117.2387302 energy_r2scan0_d4=-117.2279404 energy_r2scan50_d4=-117.2193403 energy_r2scanh_d4=-117.2341212 energy_rev_dsd_pbep86_d4=-117.0810131 energy_tpss_d4=-117.3382589 energy_tpssh_d4=-117.3260102 energy_omegab97m_2_v=-117.358769 energy_omegab97m_v=-117.2380685 energy_omegab97x_d4=-117.2723856 energy_omegab97x_2_d3_bj=-117.0023022 energy_omegab97x_v=-117.2673526 energy_omegam06_d3=-117.2639774 energy_omegar2scan_d4=-117.2441409 energy_x3lyp_d4=-117.2605449 pbc="F F F"
C -1.20706985 -0.21759790 -0.10814494
C -0.02509306 0.32605748 0.34495483
C 1.22439054 -0.00739739 -0.12992986
H -2.16056627 0.08356999 0.30289894
H -1.21130157 -0.96492952 -0.89252274
H -0.08250355 1.07126421 1.13329065
H 1.34285021 -0.74414248 -0.91537592
H 2.11929355 0.45317461 0.26482804
9
Properties=species:S:1:pos:R:3 species_id=30-R1 rxn=30 role=R1 multiplicity=singlet spin_multiplicity=1 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-117.7380734 energy_b2gp_plyp_d4=-117.830629 energy_b2plyp_d4=-117.8538042 energy_b3lyp_d4=-117.9746617 energy_b3pw91_d4=-117.9236727 energy_b97_d3_op=-117.9202158 energy_b97m_v=-117.9596632 energy_blyp_d4=-117.9039216 energy_cam_b3lyp_d4=-117.8901434 energy_hf_d4=-117.1429037 energy_kappapr2scan50_d4=-117.8417986 energy_lc_omegapbe08_d3_bj=-117.8785742 energy_lrc_omegapbe_d3_bj=-117.853041 energy_lrc_omegapbeh_d3=-117.8338185 energy_m05_2x_d3=-117.9399892 energy_m06_d4=-117.861579 energy_m06_2x_d3=-117.8966171 energy_m06_hf_d3=-117.9428533 energy_m06_l_d4=-117.9402058 energy_mn15_d3=-117.8636435 energy_mpw2plyp_d4=-117.8513654 energy_o3lyp_d4=-117.9209777 energy_olyp_d3_bj=-117.9341702 energy_pbe_d4=-117.7908024 energy_pbe0_d3_op=-117.8064823 energy_pbe0_dh_d3_bj=-117.8204197 energy_pbe_qidh_d3_bj=-117.798486 energy_pr2scan50_d4=-117.8472639 energy_pr2scan69_d4=-117.8304518 energy_pb6b95_d3_bj=-118.1103667 energy_pw91_d4=-117.9024276 energy_pwpb95_d4=-117.863781 energy_r2scan_d4=-117.8790254 energy_r2scan0_d4=-117.8683226 energy_r2scan50_d4=-117.8595497 energy_r2scanh_d4=-117.8744823 energy_rev_dsd_pbep86_d4=-117.7332783 energy_tpss_d4=-117.9843747 energy_tpssh_d4=-117.972539 energy_omegab97m_2_v=-118.0109624 energy_omegab97m_v=-117.8827744 energy_omegab97x_d4=-117.9218928 energy_omegab97x_2_d3_bj=-117.6451353 energy_omegab97x_v=-117.917525 energy_omegam06_d3=-117.9135204 energy_omegar2scan_d4=-117.8897309 energy_x3lyp_d4=-117.9060689 pbc="F F F"
C -1.37982606 -0.13002516 0.00009070
C -0.21573461 0.50022904 0.00000545
C 1.12290500 -0.16480029 -0.00006514
H -2.31727710 0.41174073 0.00013066
H -1.43687341 -1.21346387 0.00012171
H -0.20890006 1.58721182 -0.00002277
H 1.02830537 -1.25138806 0.00002115
H 1.70362013 0.13018337 -0.87784529
H 1.70377975 0.13031143 0.87756553
12
Properties=species:S:1:pos:R:3 species_id=30-TS rxn=30 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-665.707253 energy_b2gp_plyp_d4=-666.1737505 energy_b2plyp_d4=-666.2740465 energy_b3lyp_d4=-666.6260186 energy_b3pw91_d4=-666.4606487 energy_b97_d3_op=-666.4337492 energy_b97m_v=-666.4182818 energy_blyp_d4=-666.5524576 energy_cam_b3lyp_d4=-666.4814314 energy_hf_d4=-664.3880007 energy_kappapr2scan50_d4=-666.182034 energy_lc_omegapbe08_d3_bj=-666.2596061 energy_lrc_omegapbe_d3_bj=-666.2147756 energy_lrc_omegapbeh_d3=-666.1822371 energy_m05_2x_d3=-666.5199186 energy_m06_d4=-666.3879087 energy_m06_2x_d3=-666.4289504 energy_m06_hf_d3=-666.5030442 energy_m06_l_d4=-666.528315 energy_mn15_d3=-666.3615093 energy_mpw2plyp_d4=-666.2775947 energy_o3lyp_d4=-666.5037265 energy_olyp_d3_bj=-666.5721895 energy_pbe_d4=-666.1284448 energy_pbe0_d3_op=-666.1402239 energy_pbe0_dh_d3_bj=-666.1269712 energy_pbe_qidh_d3_bj=-666.0203353 energy_pr2scan50_d4=-666.2101006 energy_pr2scan69_d4=-666.1051307 energy_pb6b95_d3_bj=-667.2082047 energy_pw91_d4=-666.5092172 energy_pwpb95_d4=-666.3593656 energy_r2scan_d4=-666.4269792 energy_r2scan0_d4=-666.3666608 energy_r2scan50_d4=-666.3161129 energy_r2scanh_d4=-666.4018178 energy_rev_dsd_pbep86_d4=-665.8242152 energy_tpss_d4=-666.6540433 energy_tpssh_d4=-666.6086203 energy_omegab97m_2_v=-666.7452744 energy_omegab97m_v=-666.4244168 energy_omegab97x_d4=-666.4818247 energy_omegab97x_2_d3_bj=-665.5501395 energy_omegab97x_v=-666.4041814 energy_omegam06_d3=-666.4786548 energy_omegar2scan_d4=-666.3918109 energy_x3lyp_d4=-666.4622019 pbc="F F F"
S 0.84995815 0.08528777 -0.38190031
O 0.21639610 1.28924578 -0.95232483
O 0.66984733 -0.21807339 1.10063190
H -0.15563699 1.21563216 1.93133534
C -0.52019256 2.25023148 2.14844305
H -1.19479093 2.13244741 2.99910282
H -1.07535838 2.59125328 1.27679941
C 0.64064194 3.11663995 2.45796616
H 1.12587097 2.95557311 3.41633439
C 1.12811744 4.03980049 1.63551067
H 1.98193715 4.64649489 1.90931050
H 0.68663047 4.21401770 0.66046575
26
Properties=species:S:1:pos:R:3 species_id=31-P1 rxn=31 role=P1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-753.148723 energy_b2gp_plyp_d4=-753.7951205 energy_b2plyp_d4=-753.927945 energy_b3lyp_d4=-754.484062 energy_b3pw91_d4=-754.2422516 energy_b97_d3_op=-754.2172604 energy_b97m_v=-754.3128449 energy_blyp_d4=-754.2635273 energy_cam_b3lyp_d4=-754.1878662 energy_hf_d4=-750.9571688 energy_kappapr2scan50_d4=-753.823418 energy_lc_omegapbe08_d3_bj=-753.9899357 energy_lrc_omegapbe_d3_bj=-753.8900796 energy_lrc_omegapbeh_d3=-753.8305783 energy_m05_2x_d3=-754.3604087 energy_m06_d4=-754.0570991 energy_m06_2x_d3=-754.1887351 energy_m06_hf_d3=-754.3525473 energy_m06_l_d4=-754.3355097 energy_mn15_d3=-754.0334284 energy_mpw2plyp_d4=-753.9303525 energy_o3lyp_d4=-754.2547462 energy_olyp_d3_bj=-754.3440539 energy_pbe_d4=-753.6784811 energy_pbe0_d3_op=-753.7394051 energy_pbe0_dh_d3_bj=-753.7718367 energy_pbe_qidh_d3_bj=-753.6114366 energy_pr2scan50_d4=-753.8655317 energy_pr2scan69_d4=-753.7209133 energy_pb6b95_d3_bj=-755.2661697 energy_pw91_d4=-754.2234427 energy_pwpb95_d4=-754.0203383 energy_r2scan_d4=-754.1273823 energy_r2scan0_d4=-754.0739558 energy_r2scan50_d4=-754.0293667 energy_r2scanh_d4=-754.1048395 energy_rev_dsd_pbep86_d4=-753.2766019 energy_tpss_d4=-754.5202538 energy_tpssh_d4=-754.4663334 energy_omegab97m_2_v=-754.6680994 energy_omegab97m_v=-754.1544804 energy_omegab97x_d4=-754.2594803 energy_omegab97x_2_d3_bj=-752.9120848 energy_omegab97x_v=-754.2002834 energy_omegam06_d3=-754.2575105 energy_omegar2scan_d4=-754.1179819 energy_x3lyp_d4=-754.2102096 pbc="F F F"
C -1.54282562 -0.42654695 -1.46317349
Si -2.04931993 0.41323800 0.11786388
O -0.74162798 0.31556922 1.19800709
C 0.44305567 0.82263523 0.94852627
C 1.61023323 0.15580352 0.55693653
C 2.81336154 0.86821757 0.34055391
C 3.95540263 0.20889933 -0.05495663
C 3.95103931 -1.17168804 -0.24808287
C 2.77698499 -1.88796693 -0.03471573
C 1.62141694 -1.24849940 0.36084698
C -3.42358590 -0.47852267 0.99128025
C -2.43678616 2.21013274 -0.16302873
H -0.63115985 0.02216831 -1.86357098
H -2.32604656 -0.33287867 -2.21920925
H -1.35061468 -1.48928532 -1.30515040
H 2.82173357 1.94032774 0.49047238
H 4.86657767 0.77166463 -0.21650308
H 4.85310354 -1.68237056 -0.55830350
H 2.76792662 -2.96171882 -0.17830957
H 0.71342752 -1.81145739 0.53379430
H -3.66154445 0.00384540 1.94103432
H -4.32818717 -0.48284523 0.37878942
H -3.15064671 -1.51532943 1.19608432
H -2.68058847 2.71104417 0.77568926
H -3.28842184 2.32166463 -0.83824482
H -1.58300791 2.72389891 -0.60962987
26
Properties=species:S:1:pos:R:3 species_id=31-R1 rxn=31 role=R1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-753.1213727 energy_b2gp_plyp_d4=-753.7684948 energy_b2plyp_d4=-753.9042254 energy_b3lyp_d4=-754.4645016 energy_b3pw91_d4=-754.2236925 energy_b97_d3_op=-754.2018414 energy_b97m_v=-754.2932805 energy_blyp_d4=-754.250312 energy_cam_b3lyp_d4=-754.1634564 energy_hf_d4=-750.9212223 energy_kappapr2scan50_d4=-753.7974087 energy_lc_omegapbe08_d3_bj=-753.963068 energy_lrc_omegapbe_d3_bj=-753.8705608 energy_lrc_omegapbeh_d3=-753.810563 energy_m05_2x_d3=-754.3321569 energy_m06_d4=-754.0340922 energy_m06_2x_d3=-754.1602145 energy_m06_hf_d3=-754.3180356 energy_m06_l_d4=-754.3190843 energy_mn15_d3=-754.0070535 energy_mpw2plyp_d4=-753.9054837 energy_o3lyp_d4=-754.2385109 energy_olyp_d3_bj=-754.336172 energy_pbe_d4=-753.6669574 energy_pbe0_d3_op=-753.7202219 energy_pbe0_dh_d3_bj=-753.7505457 energy_pbe_qidh_d3_bj=-753.5846847 energy_pr2scan50_d4=-753.83977 energy_pr2scan69_d4=-753.6929693 energy_pb6b95_d3_bj=-755.2470751 energy_pw91_d4=-754.210643 energy_pwpb95_d4=-753.9986296 energy_r2scan_d4=-754.1071639 energy_r2scan0_d4=-754.0486024 energy_r2scan50_d4=-754.0005353 energy_r2scanh_d4=-754.082344 energy_rev_dsd_pbep86_d4=-753.2500336 energy_tpss_d4=-754.5044385 energy_tpssh_d4=-754.4477181 energy_omegab97m_2_v=-754.6454507 energy_omegab97m_v=-754.13279 energy_omegab97x_d4=-754.2365317 energy_omegab97x_2_d3_bj=-752.8848573 energy_omegab97x_v=-754.1788516 energy_omegam06_d3=-754.2330565 energy_omegar2scan_d4=-754.0912661 energy_x3lyp_d4=-754.1903304 pbc="F F F"
O -0.30324953 -1.33862878 1.92482911
C -0.06687209 -0.63217155 0.89645572
Si -1.74275364 0.06682200 0.21035406
C -1.96614495 -0.57727392 -1.52911040
C -1.65739030 1.93208257 0.27386519
C -3.11364837 -0.55301722 1.30723165
C 1.22545426 -0.39454955 0.33887277
C 2.35971537 -0.97718881 0.95337806
C 3.62197940 -0.76795520 0.44033141
C 3.81218600 0.01878193 -0.69087420
C 2.70622528 0.59803299 -1.30524460
C 1.43567777 0.40086372 -0.80757183
H -2.02839207 -1.66672290 -1.52429086
H -2.90013702 -0.18614417 -1.94254470
H -1.15293853 -0.28992564 -2.19516108
H -2.58704502 2.35070062 -0.12205660
H -1.54599800 2.27099480 1.30514146
H -0.82816251 2.33821056 -0.30486030
H -3.15585967 -1.64294082 1.31170670
H -4.07326678 -0.17563486 0.94531139
H -2.98128707 -0.21643540 2.33627075
H 2.22376011 -1.59119328 1.83390913
H 4.47380712 -1.22517197 0.92898981
H 4.80574415 0.17847777 -1.08797580
H 2.83928596 1.21318205 -2.18672985
H 0.59931012 0.86650505 -1.31022701
26
Properties=species:S:1:pos:R:3 species_id=31-TS rxn=31 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-753.1124781 energy_b2gp_plyp_d4=-753.759893 energy_b2plyp_d4=-753.8942542 energy_b3lyp_d4=-754.4507207 energy_b3pw91_d4=-754.2116742 energy_b97_d3_op=-754.1874585 energy_b97m_v=-754.279517 energy_blyp_d4=-754.2357938 energy_cam_b3lyp_d4=-754.1507361 energy_hf_d4=-750.8972803 energy_kappapr2scan50_d4=-753.7883753 energy_lc_omegapbe08_d3_bj=-753.9533804 energy_lrc_omegapbe_d3_bj=-753.8599808 energy_lrc_omegapbeh_d3=-753.7994832 energy_m05_2x_d3=-754.3238004 energy_m06_d4=-754.0227639 energy_m06_2x_d3=-754.1511707 energy_m06_hf_d3=-754.3132343 energy_m06_l_d4=-754.3068113 energy_mn15_d3=-753.9970326 energy_mpw2plyp_d4=-753.8951388 energy_o3lyp_d4=-754.22686 energy_olyp_d3_bj=-754.3220218 energy_pbe_d4=-753.6550419 energy_pbe0_d3_op=-753.7082466 energy_pbe0_dh_d3_bj=-753.7387323 energy_pbe_qidh_d3_bj=-753.5765993 energy_pr2scan50_d4=-753.8302407 energy_pr2scan69_d4=-753.684356 energy_pb6b95_d3_bj=-755.2360561 energy_pw91_d4=-754.1988585 energy_pwpb95_d4=-753.9890885 energy_r2scan_d4=-754.0962258 energy_r2scan0_d4=-754.0375826 energy_r2scan50_d4=-753.9883594 energy_r2scanh_d4=-754.0715147 energy_rev_dsd_pbep86_d4=-753.2415004 energy_tpss_d4=-754.4937859 energy_tpssh_d4=-754.4370187 energy_omegab97m_2_v=-754.6344281 energy_omegab97m_v=-754.1215225 energy_omegab97x_d4=-754.2241372 energy_omegab97x_2_d3_bj=-752.8785924 energy_omegab97x_v=-754.1668351 energy_omegam06_d3=-754.2214529 energy_omegar2scan_d4=-754.0819194 energy_x3lyp_d4=-754.1764618 pbc="F F F"
O -0.58905617 -1.75611877 1.71788103
C -0.02613929 -0.66870939 1.31615746
Si -2.00649174 -0.62337455 0.95801865
C -2.45932144 -1.75384250 -0.44755430
C -2.09919517 1.15806985 0.33453143
C -3.11752484 -0.73707048 2.44651382
C 1.19563783 -0.37180112 0.67884488
C 2.15130467 -1.39330123 0.47636957
C 3.35872531 -1.10173722 -0.12405601
C 3.65158910 0.19152355 -0.54398509
C 2.71517330 1.20394977 -0.34909734
C 1.50628536 0.93735822 0.25607176
H -2.59049012 -2.78093116 -0.10642136
H -3.38737837 -1.42085220 -0.91817650
H -1.67739590 -1.74527887 -1.20976696
H -3.14128906 1.36464095 0.06991003
H -1.79312521 1.87363776 1.09849378
H -1.48235291 1.30505905 -0.55260873
H -3.23411726 -1.76820667 2.78005747
H -4.10374535 -0.32868049 2.21346103
H -2.70294714 -0.15813053 3.27437019
H 1.92268480 -2.40080184 0.79841971
H 4.08310354 -1.89343088 -0.27141528
H 4.60052129 0.40996648 -1.01570288
H 2.93853727 2.21372642 -0.67038655
H 0.78847448 1.73097484 0.41760118
19
Properties=species:S:1:pos:R:3 species_id=32-P1 rxn=32 role=P1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-561.674705 energy_b2gp_plyp_d4=-562.1499863 energy_b2plyp_d4=-562.240665 energy_b3lyp_d4=-562.6300626 energy_b3pw91_d4=-562.4694705 energy_b97_d3_op=-562.4398622 energy_b97m_v=-562.4616335 energy_blyp_d4=-562.4739974 energy_cam_b3lyp_d4=-562.4527317 energy_hf_d4=-560.3071889 energy_kappapr2scan50_d4=-562.1810908 energy_lc_omegapbe08_d3_bj=-562.3164483 energy_lrc_omegapbe_d3_bj=-562.2315204 energy_lrc_omegapbeh_d3=-562.1920707 energy_m05_2x_d3=-562.5337243 energy_m06_d4=-562.3662994 energy_m06_2x_d3=-562.4271762 energy_m06_hf_d3=-562.5297701 energy_m06_l_d4=-562.5267516 energy_mn15_d3=-562.3202782 energy_mpw2plyp_d4=-562.2470392 energy_o3lyp_d4=-562.4771739 energy_olyp_d3_bj=-562.5230898 energy_pbe_d4=-562.0730781 energy_pbe0_d3_op=-562.129669 energy_pbe0_dh_d3_bj=-562.1457599 energy_pbe_qidh_d3_bj=-562.0296672 energy_pr2scan50_d4=-562.2113722 energy_pr2scan69_d4=-562.1097305 energy_pb6b95_d3_bj=-563.1692116 energy_pw91_d4=-562.4502372 energy_pwpb95_d4=-562.3144 energy_r2scan_d4=-562.3975684 energy_r2scan0_d4=-562.3677514 energy_r2scan50_d4=-562.3428612 energy_r2scanh_d4=-562.3849724 energy_rev_dsd_pbep86_d4=-561.8057833 energy_tpss_d4=-562.6405231 energy_tpssh_d4=-562.6098075 energy_omegab97m_2_v=-562.7270265 energy_omegab97m_v=-562.3891029 energy_omegab97x_d4=-562.4839943 energy_omegab97x_2_d3_bj=-561.5195582 energy_omegab97x_v=-562.4257516 energy_omegam06_d3=-562.4727806 energy_omegar2scan_d4=-562.4047399 energy_x3lyp_d4=-562.4482719 pbc="F F F"
C 2.96645731 0.25852886 0.75833536
C 1.98135534 -0.44326561 -0.09437592
O 0.99674085 0.14824916 -0.76277616
Si -0.62824177 -0.04476021 -0.35154143
C -1.10668932 -1.82441240 -0.61325022
C -0.84940084 0.44639014 1.43328304
C -1.54035698 1.09306204 -1.50441149
H 3.52103552 1.01321805 0.18523907
H 2.48325198 0.76799584 1.60379362
H 3.68501742 -0.45489130 1.16055705
H -2.15875602 -1.98591629 -0.36639347
H -0.95269568 -2.12253750 -1.65209098
H -0.50590295 -2.48126240 0.01916358
H -0.24063966 -0.18324912 2.08582484
H -0.55868387 1.48624084 1.59557075
H -1.89232024 0.33635885 1.73989161
H -2.61718717 1.03802304 -1.32831256
H -1.35519858 0.82294439 -2.54574565
H -1.22778537 2.12928362 -1.36276105
19
Properties=species:S:1:pos:R:3 species_id=32-R1 rxn=32 role=R1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-561.652972 energy_b2gp_plyp_d4=-562.1277498 energy_b2plyp_d4=-562.2215604 energy_b3lyp_d4=-562.6158121 energy_b3pw91_d4=-562.4555814 energy_b97_d3_op=-562.4298599 energy_b97m_v=-562.4474316 energy_blyp_d4=-562.4655895 energy_cam_b3lyp_d4=-562.4341698 energy_hf_d4=-560.2772692 energy_kappapr2scan50_d4=-562.1594549 energy_lc_omegapbe08_d3_bj=-562.2956575 energy_lrc_omegapbe_d3_bj=-562.2172997 energy_lrc_omegapbeh_d3=-562.1774167 energy_m05_2x_d3=-562.5110917 energy_m06_d4=-562.3475803 energy_m06_2x_d3=-562.4031998 energy_m06_hf_d3=-562.5033466 energy_m06_l_d4=-562.5133271 energy_mn15_d3=-562.2985972 energy_mpw2plyp_d4=-562.2270662 energy_o3lyp_d4=-562.4665889 energy_olyp_d3_bj=-562.5194198 energy_pbe_d4=-562.0658039 energy_pbe0_d3_op=-562.1156329 energy_pbe0_dh_d3_bj=-562.1286771 energy_pbe_qidh_d3_bj=-562.0071206 energy_pr2scan50_d4=-562.1899452 energy_pr2scan69_d4=-562.0859871 energy_pb6b95_d3_bj=-563.1552501 energy_pw91_d4=-562.4418076 energy_pwpb95_d4=-562.2971787 energy_r2scan_d4=-562.3814083 energy_r2scan0_d4=-562.3473609 energy_r2scan50_d4=-562.3197441 energy_r2scanh_d4=-562.3669283 energy_rev_dsd_pbep86_d4=-561.7831312 energy_tpss_d4=-562.6288586 energy_tpssh_d4=-562.5956652 energy_omegab97m_2_v=-562.7095517 energy_omegab97m_v=-562.3733994 energy_omegab97x_d4=-562.4668752 energy_omegab97x_2_d3_bj=-561.4963267 energy_omegab97x_v=-562.4105355 energy_omegam06_d3=-562.452946 energy_omegar2scan_d4=-562.3834642 energy_x3lyp_d4=-562.4336907 pbc="F F F"
C 2.53139286 -0.06647958 -0.04699491
C 1.25294221 -0.20054160 -0.84460645
Si -0.47301132 -0.01976611 -0.06761239
C -0.30815702 -0.55323070 1.71750587
C -1.64616091 -1.12964952 -1.00385456
C -1.06561300 1.75314154 -0.17500577
O 1.25727294 0.02643333 -2.10041924
H 2.91545962 0.95947983 -0.08082330
H 2.35733041 -0.34392040 0.99019029
H 3.29704972 -0.72711166 -0.46185126
H 0.31267946 0.13532998 2.29327763
H 0.11640604 -1.55506303 1.80051651
H -1.29931777 -0.56958750 2.17827278
H -2.65702254 -1.04945448 -0.59606739
H -1.68254567 -0.84762854 -2.05766574
H -1.33438371 -2.17361556 -0.94519685
H -0.41103371 2.42599021 0.38215547
H -1.08716895 2.08678267 -1.21415731
H -2.07581868 1.84889112 0.23213660
19
Properties=species:S:1:pos:R:3 species_id=32-TS rxn=32 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-561.6424735 energy_b2gp_plyp_d4=-562.1178106 energy_b2plyp_d4=-562.2101224 energy_b3lyp_d4=-562.6003486 energy_b3pw91_d4=-562.442174 energy_b97_d3_op=-562.4141741 energy_b97m_v=-562.4328478 energy_blyp_d4=-562.4496621 energy_cam_b3lyp_d4=-562.4197643 energy_hf_d4=-560.2517937 energy_kappapr2scan50_d4=-562.1493192 energy_lc_omegapbe08_d3_bj=-562.2844836 energy_lrc_omegapbe_d3_bj=-562.2056757 energy_lrc_omegapbeh_d3=-562.1652517 energy_m05_2x_d3=-562.5028778 energy_m06_d4=-562.334282 energy_m06_2x_d3=-562.393249 energy_m06_hf_d3=-562.4995364 energy_m06_l_d4=-562.4994822 energy_mn15_d3=-562.2882056 energy_mpw2plyp_d4=-562.2151152 energy_o3lyp_d4=-562.4525692 energy_olyp_d3_bj=-562.5047013 energy_pbe_d4=-562.0526592 energy_pbe0_d3_op=-562.102331 energy_pbe0_dh_d3_bj=-562.116371 energy_pbe_qidh_d3_bj=-561.9979818 energy_pr2scan50_d4=-562.1792857 energy_pr2scan69_d4=-562.0764449 energy_pb6b95_d3_bj=-563.143079 energy_pw91_d4=-562.4286394 energy_pwpb95_d4=-562.2867206 energy_r2scan_d4=-562.3693406 energy_r2scan0_d4=-562.3349548 energy_r2scan50_d4=-562.3059704 energy_r2scanh_d4=-562.3548513 energy_rev_dsd_pbep86_d4=-561.7736499 energy_tpss_d4=-562.6168009 energy_tpssh_d4=-562.5835392 energy_omegab97m_2_v=-562.6969664 energy_omegab97m_v=-562.3604772 energy_omegab97x_d4=-562.4531706 energy_omegab97x_2_d3_bj=-561.4890476 energy_omegab97x_v=-562.397058 energy_omegam06_d3=-562.4402343 energy_omegar2scan_d4=-562.3727383 energy_x3lyp_d4=-562.4182005 pbc="F F F"
C 2.17841290 0.26518104 -0.12278494
C 1.20129510 -0.37155350 -1.04836950
Si -0.66011140 0.23555147 -1.47361523
C -1.41735098 -0.06179133 0.23699566
C -1.68375891 -0.76696859 -2.66619552
C -0.68289615 2.06869329 -1.80980124
O 1.03724098 -0.18451861 -2.32565780
H 2.18698795 1.35753136 -0.22468727
H 1.93211131 0.01008924 0.90701471
H 3.18668848 -0.10473549 -0.33397181
H -0.90673274 0.51436500 1.01020756
H -1.38049520 -1.11684833 0.51201705
H -2.46693992 0.24809621 0.21383496
H -2.74687913 -0.56030111 -2.52165124
H -1.41969502 -0.54814757 -3.70097914
H -1.52433550 -1.83397266 -2.49626001
H -0.00666535 2.60077209 -1.13703909
H -0.38431188 2.28912829 -2.83495834
H -1.68756754 2.46692018 -1.64817881
26
Properties=species:S:1:pos:R:3 species_id=33-P1 rxn=33 role=P1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-678.2139808 energy_b2gp_plyp_d4=-678.7852431 energy_b2plyp_d4=-678.8990759 energy_b3lyp_d4=-679.3999973 energy_b3pw91_d4=-679.1906719 energy_b97_d3_op=-679.1601094 energy_b97m_v=-679.2197281 energy_blyp_d4=-679.1851359 energy_cam_b3lyp_d4=-679.145355 energy_hf_d4=-676.2920703 energy_kappapr2scan50_d4=-678.8237689 energy_lc_omegapbe08_d3_bj=-678.991589 energy_lrc_omegapbe_d3_bj=-678.8856256 energy_lrc_omegapbeh_d3=-678.8336473 energy_m05_2x_d3=-679.2774287 energy_m06_d4=-679.034035 energy_m06_2x_d3=-679.132197 energy_m06_hf_d3=-679.2733765 energy_m06_l_d4=-679.2669711 energy_mn15_d3=-679.0020621 energy_mpw2plyp_d4=-678.9031656 energy_o3lyp_d4=-679.1912294 energy_olyp_d3_bj=-679.2615616 energy_pbe_d4=-678.674261 energy_pbe0_d3_op=-678.7425467 energy_pbe0_dh_d3_bj=-678.7737622 energy_pbe_qidh_d3_bj=-678.6322604 energy_pr2scan50_d4=-678.8598666 energy_pr2scan69_d4=-678.7397619 energy_pb6b95_d3_bj=-680.079334 energy_pw91_d4=-679.1580616 energy_pwpb95_d4=-678.9847854 energy_r2scan_d4=-679.0806302 energy_r2scan0_d4=-679.0400207 energy_r2scan50_d4=-679.0063174 energy_r2scanh_d4=-679.0634381 energy_rev_dsd_pbep86_d4=-678.3434814 energy_tpss_d4=-679.4218623 energy_tpssh_d4=-679.3791579 energy_omegab97m_2_v=-679.5424799 energy_omegab97m_v=-679.0863323 energy_omegab97x_d4=-679.2073239 energy_omegab97x_2_d3_bj=-677.9856265 energy_omegab97x_v=-679.14628 energy_omegam06_d3=-679.1941341 energy_omegar2scan_d4=-679.0929752 energy_x3lyp_d4=-679.155245 pbc="F F F"
C 2.11321004 0.60382877 1.33017556
C 2.57112988 0.43945076 0.09839312
C 2.43950306 -0.77252122 -0.77573268
C 1.64897222 -1.96682048 -0.21439846
C 0.17013288 -1.83162455 -0.21644468
O -0.54204341 -1.02094435 0.55418617
Si -1.54184455 0.21953447 0.00070058
C -0.72228874 1.09091496 -1.42609691
C -3.15871953 -0.53909101 -0.52650880
C -1.74968699 1.33671184 1.47173490
H 2.29550547 1.52559676 1.86874632
H 1.53883595 -0.15722867 1.84304073
H 3.12924048 1.25584689 -0.35455837
H 1.99827283 -0.47022117 -1.73135047
H 3.45314318 -1.11208247 -1.01843067
H 1.99780598 -2.19293741 0.80367386
H 1.88676328 -2.84478874 -0.81754299
H -0.53842509 0.40030736 -2.25161692
H 0.23247007 1.52020826 -1.11732082
H -1.35805142 1.89837645 -1.79736839
H -3.00301040 -1.24849765 -1.34208291
H -3.85532365 0.22747918 -0.87443446
H -3.62902728 -1.07406249 0.30078005
H -2.43134647 2.15907521 1.24248663
H -0.78911646 1.76356635 1.76669080
H -2.15610133 0.78982294 2.32467880
26
Properties=species:S:1:pos:R:3 species_id=33-R1 rxn=33 role=R1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-678.194936 energy_b2gp_plyp_d4=-678.7658753 energy_b2plyp_d4=-678.8827971 energy_b3lyp_d4=-679.3884477 energy_b3pw91_d4=-679.1797064 energy_b97_d3_op=-679.1525136 energy_b97m_v=-679.2085822 energy_blyp_d4=-679.1796765 energy_cam_b3lyp_d4=-679.1291565 energy_hf_d4=-676.2637935 energy_kappapr2scan50_d4=-678.8048853 energy_lc_omegapbe08_d3_bj=-678.9731965 energy_lrc_omegapbe_d3_bj=-678.8741903 energy_lrc_omegapbeh_d3=-678.8205438 energy_m05_2x_d3=-679.2577626 energy_m06_d4=-679.0179637 energy_m06_2x_d3=-679.1103722 energy_m06_hf_d3=-679.2509079 energy_m06_l_d4=-679.2552478 energy_mn15_d3=-678.981017 energy_mpw2plyp_d4=-678.8859923 energy_o3lyp_d4=-679.1849786 energy_olyp_d3_bj=-679.2613376 energy_pbe_d4=-678.6702993 energy_pbe0_d3_op=-678.7311718 energy_pbe0_dh_d3_bj=-678.758982 energy_pbe_qidh_d3_bj=-678.6125427 energy_pr2scan50_d4=-678.8411632 energy_pr2scan69_d4=-678.7187635 energy_pb6b95_d3_bj=-680.067234 energy_pw91_d4=-679.1530948 energy_pwpb95_d4=-678.9694019 energy_r2scan_d4=-679.067395 energy_r2scan0_d4=-679.0221563 energy_r2scan50_d4=-678.985448 energy_r2scanh_d4=-679.0481409 energy_rev_dsd_pbep86_d4=-678.3234859 energy_tpss_d4=-679.4131756 energy_tpssh_d4=-679.3678467 energy_omegab97m_2_v=-679.5278889 energy_omegab97m_v=-679.0728232 energy_omegab97x_d4=-679.1922218 energy_omegab97x_2_d3_bj=-677.9651589 energy_omegab97x_v=-679.1331724 energy_omegam06_d3=-679.1756077 energy_omegar2scan_d4=-679.0739734 energy_x3lyp_d4=-679.1434087 pbc="F F F"
O 0.81817974 -0.33372831 2.11497059
C 0.37802155 -0.75731339 0.99613202
Si -1.25989163 0.05257024 0.48284315
C -2.56863737 -0.44166676 1.72406158
C -1.10104398 1.91482023 0.47188783
C -1.67220561 -0.60024479 -1.22016914
C 1.26437890 -1.58459421 0.08555128
C 2.46071142 -0.80316604 -0.49041163
C 2.05686922 0.21393421 -1.50902171
C 2.16824245 1.52468636 -1.36275653
H -2.27913429 -0.12836182 2.72893300
H -2.71612678 -1.52276500 1.73769671
H -3.52416823 0.03223284 1.48397738
H -0.76898425 2.27571339 1.44715182
H -0.37613773 2.23995269 -0.27530546
H -2.06432245 2.38104875 0.24832276
H -1.75348049 -1.68851789 -1.23184703
H -2.63632859 -0.19118563 -1.53355832
H -0.92464733 -0.29727048 -1.95473379
H 1.63979962 -2.43424772 0.66455644
H 0.65462828 -1.98683255 -0.72378597
H 3.13739642 -1.52839574 -0.95463636
H 3.00610695 -0.32521450 0.32523875
H 1.62733113 -0.18002356 -2.42790766
H 2.58442552 1.95712359 -0.45932317
H 1.84891756 2.21134607 -2.13706655
26
Properties=species:S:1:pos:R:3 species_id=33-TS rxn=33 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-678.1822395 energy_b2gp_plyp_d4=-678.7538079 energy_b2plyp_d4=-678.8691552 energy_b3lyp_d4=-679.3705718 energy_b3pw91_d4=-679.1639209 energy_b97_d3_op=-679.1344752 energy_b97m_v=-679.1908025 energy_blyp_d4=-679.160934 energy_cam_b3lyp_d4=-679.1128117 energy_hf_d4=-676.2362997 energy_kappapr2scan50_d4=-678.7926095 energy_lc_omegapbe08_d3_bj=-678.9597057 energy_lrc_omegapbe_d3_bj=-678.860095 energy_lrc_omegapbeh_d3=-678.805991 energy_m05_2x_d3=-679.2460841 energy_m06_d4=-679.0034793 energy_m06_2x_d3=-679.0981176 energy_m06_hf_d3=-679.2400632 energy_m06_l_d4=-679.2400444 energy_mn15_d3=-678.967665 energy_mpw2plyp_d4=-678.8719562 energy_o3lyp_d4=-679.1683531 energy_olyp_d3_bj=-679.2431558 energy_pbe_d4=-678.654476 energy_pbe0_d3_op=-678.7155634 energy_pbe0_dh_d3_bj=-678.7443959 energy_pbe_qidh_d3_bj=-678.6013807 energy_pr2scan50_d4=-678.8284215 energy_pr2scan69_d4=-678.7071292 energy_pb6b95_d3_bj=-680.0528709 energy_pw91_d4=-679.137309 energy_pwpb95_d4=-678.9566791 energy_r2scan_d4=-679.0530282 energy_r2scan0_d4=-679.0078279 energy_r2scan50_d4=-678.9700361 energy_r2scanh_d4=-679.0339343 energy_rev_dsd_pbep86_d4=-678.3118318 energy_tpss_d4=-679.3990496 energy_tpssh_d4=-679.3537326 energy_omegab97m_2_v=-679.5131577 energy_omegab97m_v=-679.058176 energy_omegab97x_d4=-679.1765513 energy_omegab97x_2_d3_bj=-677.9556712 energy_omegab97x_v=-679.1176788 energy_omegam06_d3=-679.1614075 energy_omegar2scan_d4=-679.0612837 energy_x3lyp_d4=-679.1255325 pbc="F F F"
O 0.44579217 -0.25861255 2.35565865
C 0.30063635 -0.99404839 1.28910779
Si -1.08435611 0.45136293 1.41744023
C -2.36588879 0.06508963 2.71515059
C -0.54286548 2.23322892 1.43788387
C -1.88909340 0.13310547 -0.26911444
C 1.29823922 -1.59612263 0.36913577
C 2.33348208 -0.62087660 -0.22190048
C 1.76485506 0.30470853 -1.24949733
C 1.91149416 1.62000131 -1.25955857
H -2.02613891 0.36005115 3.70853763
H -2.57935986 -1.00562946 2.73483840
H -3.29959655 0.58899160 2.49661743
H 0.27386346 2.39393601 0.73324281
H -1.37400874 2.87719016 1.13952886
H -0.20801678 2.53392398 2.43107591
H -2.20993822 -0.90340084 -0.37897145
H -2.77051682 0.77709381 -0.35336376
H -1.20340738 0.37873258 -1.08071858
H 1.82820360 -2.38189301 0.92209711
H 0.75558241 -2.09755368 -0.43545370
H 3.11920432 -1.22457410 -0.68926234
H 2.80286088 -0.05118322 0.58281613
H 1.20149340 -0.16874858 -2.05116857
H 2.46696168 2.13166123 -0.48079247
H 1.48616876 2.23275513 -2.04445758
28
Properties=species:S:1:pos:R:3 species_id=34-P1 rxn=34 role=P1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-1138.628545 energy_b2gp_plyp_d4=-1139.480829 energy_b2plyp_d4=-1139.637937 energy_b3lyp_d4=-1140.281695 energy_b3pw91_d4=-1140.022841 energy_b97_d3_op=-1139.954233 energy_b97m_v=-1139.942937 energy_blyp_d4=-1140.042537 energy_cam_b3lyp_d4=-1140.025779 energy_hf_d4=-1136.438879 energy_kappapr2scan50_d4=-1139.53186 energy_lc_omegapbe08_d3_bj=-1139.730584 energy_lrc_omegapbe_d3_bj=-1139.59884 energy_lrc_omegapbeh_d3=-1139.560327 energy_m05_2x_d3=-1140.132209 energy_m06_d4=-1139.872014 energy_m06_2x_d3=-1139.977314 energy_m06_hf_d3=-1140.150788 energy_m06_l_d4=-1140.110636 energy_mn15_d3=-1139.84093 energy_mpw2plyp_d4=-1139.654692 energy_o3lyp_d4=-1140.053598 energy_olyp_d3_bj=-1140.153572 energy_pbe_d4=-1139.351452 energy_pbe0_d3_op=-1139.459172 energy_pbe0_dh_d3_bj=-1139.481723 energy_pbe_qidh_d3_bj=-1139.276026 energy_pr2scan50_d4=-1139.588683 energy_pr2scan69_d4=-1139.408035 energy_pb6b95_d3_bj=-1141.289639 energy_pw91_d4=-1140.013565 energy_pwpb95_d4=-1139.804782 energy_r2scan_d4=-1139.915696 energy_r2scan0_d4=-1139.873917 energy_r2scan50_d4=-1139.839879 energy_r2scanh_d4=-1139.897931 energy_rev_dsd_pbep86_d4=-1138.889261 energy_tpss_d4=-1140.290787 energy_tpssh_d4=-1140.245292 energy_omegab97m_2_v=-1140.479931 energy_omegab97m_v=-1139.907928 energy_omegab97x_d4=-1140.06002 energy_omegab97x_2_d3_bj=-1138.350311 energy_omegab97x_v=-1139.932737 energy_omegam06_d3=-1140.049098 energy_omegar2scan_d4=-1139.914879 energy_x3lyp_d4=-1139.985735 pbc="F F F"
Cl 3.24733616 -2.14628990 0.67551219
C 2.03512956 -1.48879504 -0.48031848
C 2.47787269 -0.19119746 -1.12514207
C 2.77213627 0.95702904 -0.16408653
C 1.63650509 1.29460613 0.81805217
C 0.32571931 1.61242238 0.19298451
O -0.47731614 0.73187042 -0.39950185
Si -1.84586940 0.08430656 0.35117911
C -3.10780293 1.43407366 0.56301016
C -1.33725176 -0.62029528 2.00030885
C -2.42209068 -1.23915454 -0.82014775
H 1.88135109 -2.26331156 -1.22795177
H 1.11571068 -1.36227041 0.08603255
H 3.36252013 -0.38005201 -1.73760356
H 1.67309580 0.09914515 -1.80709568
H 3.00476694 1.84587062 -0.75424588
H 3.66405873 0.72022156 0.42175385
H 1.94163798 2.15326637 1.41860802
H 1.50351514 0.46149913 1.52441992
H -2.70900141 2.23735535 1.18591110
H -3.38951756 1.86186904 -0.40096218
H -4.01214621 1.05151813 1.04203755
H -0.58040289 -1.40028214 1.89143477
H -2.19720761 -1.06092019 2.51050466
H -0.92918983 0.15923213 2.64711219
H -2.65054805 -0.81935696 -1.80156060
H -3.32509307 -1.72418164 -0.44245785
H -1.65781801 -2.00807855 -0.95008739
28
Properties=species:S:1:pos:R:3 species_id=34-R1 rxn=34 role=R1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-1138.608218 energy_b2gp_plyp_d4=-1139.460247 energy_b2plyp_d4=-1139.620704 energy_b3lyp_d4=-1140.268896 energy_b3pw91_d4=-1140.010502 energy_b97_d3_op=-1139.94597 energy_b97m_v=-1139.930857 energy_blyp_d4=-1140.036058 energy_cam_b3lyp_d4=-1140.008306 energy_hf_d4=-1136.408601 energy_kappapr2scan50_d4=-1139.511742 energy_lc_omegapbe08_d3_bj=-1139.711061 energy_lrc_omegapbe_d3_bj=-1139.586451 energy_lrc_omegapbeh_d3=-1139.547441 energy_m05_2x_d3=-1140.111979 energy_m06_d4=-1139.855374 energy_m06_2x_d3=-1139.955253 energy_m06_hf_d3=-1140.128809 energy_m06_l_d4=-1140.098935 energy_mn15_d3=-1139.822222 energy_mpw2plyp_d4=-1139.636326 energy_o3lyp_d4=-1140.044702 energy_olyp_d3_bj=-1140.152185 energy_pbe_d4=-1139.346153 energy_pbe0_d3_op=-1139.446558 energy_pbe0_dh_d3_bj=-1139.46635 energy_pbe_qidh_d3_bj=-1139.254935 energy_pr2scan50_d4=-1139.568691 energy_pr2scan69_d4=-1139.385536 energy_pb6b95_d3_bj=-1141.277374 energy_pw91_d4=-1140.007011 energy_pwpb95_d4=-1139.789525 energy_r2scan_d4=-1139.901581 energy_r2scan0_d4=-1139.854869 energy_r2scan50_d4=-1139.817432 energy_r2scanh_d4=-1139.881641 energy_rev_dsd_pbep86_d4=-1138.868093 energy_tpss_d4=-1140.281012 energy_tpssh_d4=-1140.23276 energy_omegab97m_2_v=-1140.46401 energy_omegab97m_v=-1139.893412 energy_omegab97x_d4=-1140.044065 energy_omegab97x_2_d3_bj=-1138.328854 energy_omegab97x_v=-1139.918697 energy_omegam06_d3=-1140.030379 energy_omegar2scan_d4=-1139.895139 energy_x3lyp_d4=-1139.9726 pbc="F F F"
O 0.47350463 1.76692139 0.41962767
C 0.04649413 1.07860347 -0.56254949
Si -1.70289442 0.37888628 -0.26633567
C -1.68321416 -0.83028411 1.16391130
C -2.83659566 1.80651767 0.12759644
C -2.19222958 -0.47597909 -1.85486248
C 1.01399084 0.35416241 -1.49600344
C 1.56034570 -0.97339463 -0.95830020
C 2.21658685 -0.89601926 0.41600808
C 3.35440782 0.09751485 0.53610469
Cl 4.70786164 -0.26594641 -0.59247701
H -1.30231186 -0.34779090 2.06622647
H -2.69107208 -1.19609059 1.37762435
H -1.04982539 -1.69291405 0.94819977
H -2.49585311 2.33111436 1.02196774
H -2.86714706 2.52433145 -0.69344457
H -3.85323455 1.44903590 0.30964494
H -3.21767691 -0.84385500 -1.76588648
H -2.15372865 0.20788606 -2.70430778
H -1.55035101 -1.33169447 -2.07137445
H 0.49868080 0.17316409 -2.43913968
H 1.83468744 1.04402675 -1.71024041
H 2.28117324 -1.35772376 -1.68538744
H 0.74706864 -1.70253380 -0.91029711
H 2.57519910 -1.88850970 0.69759633
H 1.47060680 -0.60167206 1.16077847
H 3.03356936 1.11275953 0.31438570
H 3.78205744 0.07978364 1.53543429
28
Properties=species:S:1:pos:R:3 species_id=34-TS rxn=34 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-1138.596462 energy_b2gp_plyp_d4=-1139.44886 energy_b2plyp_d4=-1139.607506 energy_b3lyp_d4=-1140.251832 energy_b3pw91_d4=-1139.995559 energy_b97_d3_op=-1139.928474 energy_b97m_v=-1139.913249 energy_blyp_d4=-1140.01769 energy_cam_b3lyp_d4=-1139.992842 energy_hf_d4=-1136.383405 energy_kappapr2scan50_d4=-1139.500344 energy_lc_omegapbe08_d3_bj=-1139.69871 energy_lrc_omegapbe_d3_bj=-1139.573104 energy_lrc_omegapbeh_d3=-1139.53353 energy_m05_2x_d3=-1140.100369 energy_m06_d4=-1139.841487 energy_m06_2x_d3=-1139.943237 energy_m06_hf_d3=-1140.115773 energy_m06_l_d4=-1140.0842 energy_mn15_d3=-1139.808694 energy_mpw2plyp_d4=-1139.622956 energy_o3lyp_d4=-1140.029203 energy_olyp_d3_bj=-1140.134615 energy_pbe_d4=-1139.330952 energy_pbe0_d3_op=-1139.431979 energy_pbe0_dh_d3_bj=-1139.452544 energy_pbe_qidh_d3_bj=-1139.244767 energy_pr2scan50_d4=-1139.556892 energy_pr2scan69_d4=-1139.375031 energy_pb6b95_d3_bj=-1141.263464 energy_pw91_d4=-1139.991958 energy_pwpb95_d4=-1139.777035 energy_r2scan_d4=-1139.887662 energy_r2scan0_d4=-1139.841503 energy_r2scan50_d4=-1139.803546 energy_r2scanh_d4=-1139.868077 energy_rev_dsd_pbep86_d4=-1138.857261 energy_tpss_d4=-1140.267167 energy_tpssh_d4=-1140.219148 energy_omegab97m_2_v=-1140.449925 energy_omegab97m_v=-1139.87949 energy_omegab97x_d4=-1140.029423 energy_omegab97x_2_d3_bj=-1138.31997 energy_omegab97x_v=-1139.904005 energy_omegam06_d3=-1140.016916 energy_omegar2scan_d4=-1139.883232 energy_x3lyp_d4=-1139.955611 pbc="F F F"
O 0.22901818 1.83633343 0.77555255
C 0.11577921 1.43772874 -0.46223121
Si -1.43080473 0.87178851 0.69813130
C -1.04370287 -0.39615606 2.00583501
C -2.51602487 2.26193008 1.29978642
C -2.39821527 -0.01267304 -0.67246570
C 1.05899780 0.70340610 -1.35168992
C 1.58457723 -0.63896447 -0.82419300
C 2.45063238 -0.50678662 0.42124222
C 3.11288388 -1.79920594 0.85109820
Cl 1.92493099 -3.05442440 1.35077224
H -1.96480282 -0.89627722 2.31593803
H -0.36328479 -1.16613093 1.63678163
H -0.58992812 0.06377654 2.88447159
H -2.10239222 2.73124009 2.19289116
H -2.61166567 3.02945832 0.52878203
H -3.51785799 1.89195267 1.53029185
H -3.33201399 -0.39209639 -0.24510240
H -2.64626839 0.66288161 -1.49202735
H -1.83961625 -0.85857617 -1.07639845
H 0.54571534 0.54401978 -2.30148738
H 1.90503235 1.37067908 -1.56507396
H 2.17021097 -1.10875429 -1.62162571
H 0.74316089 -1.30612690 -0.62326417
H 1.86976837 -0.09738100 1.24940257
H 3.25722368 0.20901399 0.22551809
H 3.69332415 -2.24119542 0.04257888
H 3.76133834 -1.64413665 1.71002464
28
Properties=species:S:1:pos:R:3 species_id=35-P1 rxn=35 role=P1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-3252.135722 energy_b2gp_plyp_d4=-3253.230439 energy_b2plyp_d4=-3253.451442 energy_b3lyp_d4=-3254.277756 energy_b3pw91_d4=-3254.056148 energy_b97_d3_op=-3253.88619 energy_b97m_v=-3253.601992 energy_blyp_d4=-3254.054607 energy_cam_b3lyp_d4=-3254.119718 energy_hf_d4=-3249.380163 energy_kappapr2scan50_d4=-3253.310303 energy_lc_omegapbe08_d3_bj=-3253.54218 energy_lrc_omegapbe_d3_bj=-3253.392684 energy_lrc_omegapbeh_d3=-3253.3878 energy_m05_2x_d3=-3254.080524 energy_m06_d4=-3253.78527 energy_m06_2x_d3=-3254.022154 energy_m06_hf_d3=-3254.385621 energy_m06_l_d4=-3254.013381 energy_mn15_d3=-3254.274894 energy_mpw2plyp_d4=-3253.489957 energy_o3lyp_d4=-3254.588213 energy_olyp_d3_bj=-3254.846731 energy_pbe_d4=-3253.136793 energy_pbe0_d3_op=-3253.294796 energy_pbe0_dh_d3_bj=-3253.290901 energy_pbe_qidh_d3_bj=-3252.989468 energy_pr2scan50_d4=-3253.404473 energy_pr2scan69_d4=-3253.140728 energy_pb6b95_d3_bj=-3256.057027 energy_pw91_d4=-3254.153909 energy_pwpb95_d4=-3253.854952 energy_r2scan_d4=-3253.912548 energy_r2scan0_d4=-3253.872269 energy_r2scan50_d4=-3253.840463 energy_r2scanh_d4=-3253.895305 energy_rev_dsd_pbep86_d4=-3252.425558 energy_tpss_d4=-3254.179277 energy_tpssh_d4=-3254.14343 energy_omegab97m_2_v=-3254.416936 energy_omegab97m_v=-3253.783348 energy_omegab97x_d4=-3254.086581 energy_omegab97x_2_d3_bj=-3250.939943 energy_omegab97x_v=-3253.761528 energy_omegam06_d3=-3254.189967 energy_omegar2scan_d4=-3253.909246 energy_x3lyp_d4=-3253.923987 pbc="F F F"
Br 1.80497485 0.01206553 2.98093077
C 2.29258386 0.57076997 1.17326164
C 2.31874849 -0.60690828 0.22182806
C 2.62926021 -0.20498636 -1.21947755
C 1.64427308 0.80676635 -1.83983402
C 0.20313175 0.50511104 -1.65581690
O -0.47810952 0.80628664 -0.55568115
Si -1.80929300 -0.00793098 0.08215316
C -1.33921494 -1.77118080 0.45558561
C -2.20867960 0.93804713 1.62860071
C -3.18448265 0.05897507 -1.17104519
H 1.54275162 1.30561358 0.89575239
H 3.26389000 1.05224407 1.26352762
H 3.06068601 -1.33164881 0.56320468
H 1.35126272 -1.10954681 0.24992811
H 3.63909280 0.21341227 -1.28452342
H 2.62744493 -1.11313211 -1.82628486
H 1.82438168 1.80803062 -1.42365428
H 1.85241073 0.88230213 -2.90879538
H -0.90567752 -2.25691779 -0.42154522
H -2.22154580 -2.34362981 0.75224915
H -0.61641868 -1.82307716 1.27247316
H -3.06536429 0.49438764 2.14128593
H -1.36011180 0.92202674 2.31623920
H -2.45055283 1.97871147 1.40525619
H -4.08602882 -0.42263352 -0.78504660
H -3.43352740 1.09116788 -1.42452335
H -2.89578590 -0.45432571 -2.09074848
28
Properties=species:S:1:pos:R:3 species_id=35-R1 rxn=35 role=R1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-3252.115405 energy_b2gp_plyp_d4=-3253.209313 energy_b2plyp_d4=-3253.433567 energy_b3lyp_d4=-3254.264127 energy_b3pw91_d4=-3254.043189 energy_b97_d3_op=-3253.878089 energy_b97m_v=-3253.588225 energy_blyp_d4=-3254.047174 energy_cam_b3lyp_d4=-3254.10133 energy_hf_d4=-3249.349577 energy_kappapr2scan50_d4=-3253.290002 energy_lc_omegapbe08_d3_bj=-3253.522422 energy_lrc_omegapbe_d3_bj=-3253.379912 energy_lrc_omegapbeh_d3=-3253.374133 energy_m05_2x_d3=-3254.058373 energy_m06_d4=-3253.769796 energy_m06_2x_d3=-3253.999159 energy_m06_hf_d3=-3254.354603 energy_m06_l_d4=-3254.003139 energy_mn15_d3=-3254.254189 energy_mpw2plyp_d4=-3253.471031 energy_o3lyp_d4=-3254.57951 energy_olyp_d3_bj=-3254.845168 energy_pbe_d4=-3253.130974 energy_pbe0_d3_op=-3253.282106 energy_pbe0_dh_d3_bj=-3253.27536 energy_pbe_qidh_d3_bj=-3252.968197 energy_pr2scan50_d4=-3253.384325 energy_pr2scan69_d4=-3253.118029 energy_pb6b95_d3_bj=-3256.044142 energy_pw91_d4=-3254.146864 energy_pwpb95_d4=-3253.839088 energy_r2scan_d4=-3253.898368 energy_r2scan0_d4=-3253.853127 energy_r2scan50_d4=-3253.817922 energy_r2scanh_d4=-3253.878947 energy_rev_dsd_pbep86_d4=-3252.404023 energy_tpss_d4=-3254.169138 energy_tpssh_d4=-3254.130584 energy_omegab97m_2_v=-3254.400684 energy_omegab97m_v=-3253.768656 energy_omegab97x_d4=-3254.070033 energy_omegab97x_2_d3_bj=-3250.918017 energy_omegab97x_v=-3253.747042 energy_omegam06_d3=-3254.171557 energy_omegar2scan_d4=-3253.88908 energy_x3lyp_d4=-3253.910104 pbc="F F F"
O -0.24142151 -2.13540664 0.82906527
C -0.54708400 -1.35064161 -0.12594370
Si -1.71289474 0.05714256 0.42464212
C -3.24914734 -0.71821279 1.14625604
C -2.09960348 1.03375553 -1.12224971
C -0.87352695 1.12760558 1.70739409
C 0.38998086 -1.15487555 -1.31369924
C 1.53783828 -0.16905259 -1.07396931
C 2.42559494 -0.53721277 0.10530777
C 3.62524597 0.36777101 0.28709494
Br 3.13220033 2.20220738 0.76056776
H -3.76028242 -1.34216209 0.41152188
H -2.99537902 -1.34455039 2.00332094
H -3.94438579 0.05439509 1.48441183
H -2.82128404 1.81856397 -0.88132983
H -1.21038131 1.51611562 -1.53166684
H -2.53825557 0.40132654 -1.89590630
H -0.58638428 0.52857507 2.57394130
H -1.54616538 1.91753315 2.05242216
H 0.02862294 1.59899957 1.31211590
H -0.20718497 -0.81350761 -2.15952892
H 0.78900403 -2.13969876 -1.57372821
H 1.12952390 0.83330664 -0.92320584
H 2.14258647 -0.12354074 -1.98690352
H 1.83890889 -0.56198190 1.02548347
H 2.81530333 -1.55188202 -0.03795085
H 4.21509680 0.45530791 -0.62287902
H 4.26347404 0.03001986 1.09861584
28
Properties=species:S:1:pos:R:3 species_id=35-TS rxn=35 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-3252.103792 energy_b2gp_plyp_d4=-3253.198288 energy_b2plyp_d4=-3253.42079 energy_b3lyp_d4=-3254.247116 energy_b3pw91_d4=-3254.028431 energy_b97_d3_op=-3253.860461 energy_b97m_v=-3253.570997 energy_blyp_d4=-3254.029371 energy_cam_b3lyp_d4=-3254.085697 energy_hf_d4=-3249.324542 energy_kappapr2scan50_d4=-3253.278995 energy_lc_omegapbe08_d3_bj=-3253.509723 energy_lrc_omegapbe_d3_bj=-3253.366363 energy_lrc_omegapbeh_d3=-3253.358844 energy_m05_2x_d3=-3254.04757 energy_m06_d4=-3253.755371 energy_m06_2x_d3=-3253.988106 energy_m06_hf_d3=-3254.344853 energy_m06_l_d4=-3253.988747 energy_mn15_d3=-3254.237899 energy_mpw2plyp_d4=-3253.457927 energy_o3lyp_d4=-3254.565082 energy_olyp_d3_bj=-3254.827787 energy_pbe_d4=-3253.115941 energy_pbe0_d3_op=-3253.267407 energy_pbe0_dh_d3_bj=-3253.261166 energy_pbe_qidh_d3_bj=-3252.958293 energy_pr2scan50_d4=-3253.372844 energy_pr2scan69_d4=-3253.107894 energy_pb6b95_d3_bj=-3256.03013 energy_pw91_d4=-3254.132039 energy_pwpb95_d4=-3253.82733 energy_r2scan_d4=-3253.884892 energy_r2scan0_d4=-3253.839821 energy_r2scan50_d4=-3253.803748 energy_r2scanh_d4=-3253.86565 energy_rev_dsd_pbep86_d4=-3252.393819 energy_tpss_d4=-3254.15589 energy_tpssh_d4=-3254.117378 energy_omegab97m_2_v=-3254.387533 energy_omegab97m_v=-3253.754748 energy_omegab97x_d4=-3254.054923 energy_omegab97x_2_d3_bj=-3250.909524 energy_omegab97x_v=-3253.732424 energy_omegam06_d3=-3254.157649 energy_omegar2scan_d4=-3253.877056 energy_x3lyp_d4=-3253.893087 pbc="F F F"
O -0.28733233 1.90952227 -0.17113196
C -0.61070165 0.92363143 -0.95836724
Si -1.67493506 0.91064243 0.74157523
C -0.64869692 0.21273479 2.13110287
C -2.66616143 2.41735063 1.21389615
C -2.93944744 -0.39673751 0.21529809
C 0.25772318 -0.15443788 -1.52009450
C 1.27757614 0.38211154 -2.53416239
C 0.67295995 1.19219407 -3.67644233
C -0.45548724 0.52258237 -4.43221683
Br 0.07316908 -1.16774985 -5.26490569
H -1.29922619 -0.16663919 2.92287631
H -0.03200275 -0.61985239 1.78571007
H 0.01011896 0.96923932 2.55822309
H -2.03699206 3.18363983 1.66711663
H -3.14123723 2.85006568 0.33076717
H -3.45572340 2.14649731 1.91889137
H -3.61794038 -0.58444460 1.05355738
H -3.53511764 -0.05744667 -0.63343861
H -2.45864534 -1.33799296 -0.05515297
H 0.79882868 -0.66271130 -0.71077208
H -0.38487011 -0.90318726 -1.98723743
H 1.83038805 -0.46958757 -2.93690063
H 1.99988431 1.01196090 -2.01089246
H 1.46432935 1.47206203 -4.37492440
H 0.25762153 2.12339777 -3.27628409
H -1.29402088 0.27924289 -3.78452326
H -0.80891760 1.14477645 -5.24941521
23
Properties=species:S:1:pos:R:3 species_id=36-P1 rxn=36 role=P1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-1073.607935 energy_b2gp_plyp_d4=-1074.470401 energy_b2plyp_d4=-1074.631634 energy_b3lyp_d4=-1075.255289 energy_b3pw91_d4=-1074.99746 energy_b97_d3_op=-1074.941383 energy_b97m_v=-1074.950917 energy_blyp_d4=-1075.058179 energy_cam_b3lyp_d4=-1075.001817 energy_hf_d4=-1071.55043 energy_kappapr2scan50_d4=-1074.505278 energy_lc_omegapbe08_d3_bj=-1074.680784 energy_lrc_omegapbe_d3_bj=-1074.579331 energy_lrc_omegapbeh_d3=-1074.539115 energy_m05_2x_d3=-1075.115355 energy_m06_d4=-1074.851248 energy_m06_2x_d3=-1074.959477 energy_m06_hf_d3=-1075.123304 energy_m06_l_d4=-1075.084597 energy_mn15_d3=-1074.805846 energy_mpw2plyp_d4=-1074.645945 energy_o3lyp_d4=-1075.042333 energy_olyp_d3_bj=-1075.142878 energy_pbe_d4=-1074.378937 energy_pbe0_d3_op=-1074.458768 energy_pbe0_dh_d3_bj=-1074.469066 energy_pbe_qidh_d3_bj=-1074.258327 energy_pr2scan50_d4=-1074.564761 energy_pr2scan69_d4=-1074.372772 energy_pb6b95_d3_bj=-1076.23657 energy_pw91_d4=-1075.013842 energy_pwpb95_d4=-1074.791156 energy_r2scan_d4=-1074.910831 energy_r2scan0_d4=-1074.857791 energy_r2scan50_d4=-1074.813563 energy_r2scanh_d4=-1074.888457 energy_rev_dsd_pbep86_d4=-1073.877784 energy_tpss_d4=-1075.278133 energy_tpssh_d4=-1075.225948 energy_omegab97m_2_v=-1075.452102 energy_omegab97m_v=-1074.919895 energy_omegab97x_d4=-1075.029284 energy_omegab97x_2_d3_bj=-1073.404367 energy_omegab97x_v=-1074.91443 energy_omegam06_d3=-1075.025626 energy_omegar2scan_d4=-1074.879831 energy_x3lyp_d4=-1074.976301 pbc="F F F"
C -1.96276936 2.13099074 -1.67301573
Si -1.54072797 0.67889268 -0.59754830
O -0.13304347 1.17504886 0.22190367
C 0.54273004 0.40804853 1.04013290
C 1.75443102 -0.20753597 0.86728045
C 2.46977180 -1.00326726 1.77534483
C 3.67735156 -1.47954388 1.25004496
C 3.91438433 -1.07314758 -0.03523488
S 2.64862255 -0.08145159 -0.64267822
C -1.12091568 -0.84514389 -1.57552993
C -2.85037062 0.33358493 0.67647971
H -1.15381476 2.34721920 -2.37304835
H -2.14069049 3.02464335 -1.07215147
H -2.86626653 1.92857315 -2.25281742
H 2.10599691 -1.21109031 2.77039728
H 4.36344093 -2.10642123 1.80215392
H 4.76929661 -1.29767915 -0.65212984
H -0.76486495 -1.64174350 -0.91882981
H -1.99999786 -1.21487184 -2.10887537
H -0.33804951 -0.64123323 -2.30819066
H -2.53590418 -0.46962090 1.34610663
H -3.78351651 0.02688844 0.19809553
H -3.05489387 1.21906045 1.28111010
23
Properties=species:S:1:pos:R:3 species_id=36-R1 rxn=36 role=R1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-1073.578691 energy_b2gp_plyp_d4=-1074.442146 energy_b2plyp_d4=-1074.606067 energy_b3lyp_d4=-1075.233386 energy_b3pw91_d4=-1074.976873 energy_b97_d3_op=-1074.923766 energy_b97m_v=-1074.930531 energy_blyp_d4=-1075.042026 energy_cam_b3lyp_d4=-1074.975263 energy_hf_d4=-1071.51471 energy_kappapr2scan50_d4=-1074.477928 energy_lc_omegapbe08_d3_bj=-1074.652937 energy_lrc_omegapbe_d3_bj=-1074.557815 energy_lrc_omegapbeh_d3=-1074.517386 energy_m05_2x_d3=-1075.086799 energy_m06_d4=-1074.82535 energy_m06_2x_d3=-1074.930185 energy_m06_hf_d3=-1075.09329 energy_m06_l_d4=-1075.064684 energy_mn15_d3=-1074.778261 energy_mpw2plyp_d4=-1074.619294 energy_o3lyp_d4=-1075.023645 energy_olyp_d3_bj=-1075.132149 energy_pbe_d4=-1074.364694 energy_pbe0_d3_op=-1074.437816 energy_pbe0_dh_d3_bj=-1074.446193 energy_pbe_qidh_d3_bj=-1074.230309 energy_pr2scan50_d4=-1074.537692 energy_pr2scan69_d4=-1074.343801 energy_pb6b95_d3_bj=-1076.215505 energy_pw91_d4=-1074.998381 energy_pwpb95_d4=-1074.767728 energy_r2scan_d4=-1074.888763 energy_r2scan0_d4=-1074.831127 energy_r2scan50_d4=-1074.783853 energy_r2scanh_d4=-1074.864347 energy_rev_dsd_pbep86_d4=-1073.849908 energy_tpss_d4=-1075.259921 energy_tpssh_d4=-1075.205235 energy_omegab97m_2_v=-1075.428007 energy_omegab97m_v=-1074.896069 energy_omegab97x_d4=-1075.004605 energy_omegab97x_2_d3_bj=-1073.375863 energy_omegab97x_v=-1074.891161 energy_omegam06_d3=-1074.99912 energy_omegar2scan_d4=-1074.851741 energy_x3lyp_d4=-1074.95402 pbc="F F F"
O 0.38000825 0.84557075 2.23752801
C 0.46255186 0.38480663 1.05604395
Si -1.30835146 0.23643460 0.26478109
C -1.58166427 -1.56457253 -0.14027227
C -1.32590602 1.32083140 -1.25393938
C -2.54668282 0.83058713 1.51993581
C 1.63093691 0.02050125 0.37627870
C 1.80088018 -0.49011526 -0.91461744
C 3.14737310 -0.73031655 -1.23103998
C 4.01056989 -0.41825463 -0.21951076
S 3.18378449 0.18398701 1.15969367
H -2.55408562 -1.68719917 -0.62532009
H -1.57887485 -2.16471670 0.77102042
H -0.81549918 -1.96096536 -0.80644200
H -2.29458557 1.23446955 -1.75405669
H -0.54799713 1.04878019 -1.96721011
H -1.17863649 2.36606473 -0.97747953
H -3.55512522 0.75946205 1.10492690
H -2.36394739 1.87010666 1.79518733
H -2.50900895 0.22882136 2.42889906
H 0.98563936 -0.67975539 -1.59578304
H 3.47429687 -1.12443993 -2.18298590
H 5.08422407 -0.51018780 -0.21233776
23
Properties=species:S:1:pos:R:3 species_id=36-TS rxn=36 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-1073.569059 energy_b2gp_plyp_d4=-1074.432723 energy_b2plyp_d4=-1074.595514 energy_b3lyp_d4=-1075.219424 energy_b3pw91_d4=-1074.964639 energy_b97_d3_op=-1074.90932 energy_b97m_v=-1074.916936 energy_blyp_d4=-1075.027865 energy_cam_b3lyp_d4=-1074.962275 energy_hf_d4=-1071.48867 energy_kappapr2scan50_d4=-1074.468261 energy_lc_omegapbe08_d3_bj=-1074.642196 energy_lrc_omegapbe_d3_bj=-1074.546978 energy_lrc_omegapbeh_d3=-1074.506039 energy_m05_2x_d3=-1075.078031 energy_m06_d4=-1074.813431 energy_m06_2x_d3=-1074.920455 energy_m06_hf_d3=-1075.08829 energy_m06_l_d4=-1075.052574 energy_mn15_d3=-1074.767573 energy_mpw2plyp_d4=-1074.608355 energy_o3lyp_d4=-1075.011951 energy_olyp_d3_bj=-1075.118457 energy_pbe_d4=-1074.35326 energy_pbe0_d3_op=-1074.425631 energy_pbe0_dh_d3_bj=-1074.43362 energy_pbe_qidh_d3_bj=-1074.221309 energy_pr2scan50_d4=-1074.527514 energy_pr2scan69_d4=-1074.334258 energy_pb6b95_d3_bj=-1076.204411 energy_pw91_d4=-1074.987155 energy_pwpb95_d4=-1074.757906 energy_r2scan_d4=-1074.877879 energy_r2scan0_d4=-1074.819624 energy_r2scan50_d4=-1074.770784 energy_r2scanh_d4=-1074.853336 energy_rev_dsd_pbep86_d4=-1073.840443 energy_tpss_d4=-1075.249582 energy_tpssh_d4=-1075.194624 energy_omegab97m_2_v=-1075.416293 energy_omegab97m_v=-1074.88444 energy_omegab97x_d4=-1074.991632 energy_omegab97x_2_d3_bj=-1073.368563 energy_omegab97x_v=-1074.878563 energy_omegam06_d3=-1074.986866 energy_omegar2scan_d4=-1074.841757 energy_x3lyp_d4=-1074.939926 pbc="F F F"
O 0.03065650 0.09812486 2.58417461
C 0.44565267 0.43680269 1.41412242
Si -1.56627117 0.50311630 1.50117492
C -2.29187328 -1.20775809 1.52428667
C -1.82878698 1.24172398 -0.21736096
C -2.29918650 1.68833696 2.73290552
C 1.50691236 0.13993012 0.58776217
C 1.74713042 0.58650989 -0.71690044
C 2.94051578 0.07943834 -1.25038644
C 3.62080263 -0.73509973 -0.38827074
S 2.80176598 -0.91675248 1.11130469
H -3.31232201 -1.19115427 1.13428695
H -2.31076557 -1.61808726 2.53405959
H -1.70471112 -1.87922382 0.89459960
H -2.90695796 1.34049741 -0.37975844
H -1.41910531 0.59636810 -0.99508369
H -1.37736802 2.23040613 -0.30699801
H -3.32327749 1.94110889 2.44810830
H -1.72117321 2.61427831 2.75983978
H -2.30809228 1.26523511 3.73734069
H 1.07809957 1.25768806 -1.23409288
H 3.29892422 0.31436244 -2.24263797
H 4.56571175 -1.22783195 -0.54983233
23
Properties=species:S:1:pos:R:3 species_id=37-P1 rxn=37 role=P1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-750.9800242 energy_b2gp_plyp_d4=-751.6031221 energy_b2plyp_d4=-751.7317651 energy_b3lyp_d4=-752.2561246 energy_b3pw91_d4=-752.0184231 energy_b97_d3_op=-751.9945014 energy_b97m_v=-752.0622003 energy_blyp_d4=-752.0666214 energy_cam_b3lyp_d4=-751.9920988 energy_hf_d4=-748.8686094 energy_kappapr2scan50_d4=-751.623909 energy_lc_omegapbe08_d3_bj=-751.7865769 energy_lrc_omegapbe_d3_bj=-751.6889149 energy_lrc_omegapbeh_d3=-751.6249957 energy_m05_2x_d3=-752.1373555 energy_m06_d4=-751.8717362 energy_m06_2x_d3=-751.9789348 energy_m06_hf_d3=-752.1182869 energy_m06_l_d4=-752.1198335 energy_mn15_d3=-751.8380961 energy_mpw2plyp_d4=-751.7341942 energy_o3lyp_d4=-752.0376843 energy_olyp_d3_bj=-752.1189651 energy_pbe_d4=-751.4907979 energy_pbe0_d3_op=-751.5390699 energy_pbe0_dh_d3_bj=-751.5610579 energy_pbe_qidh_d3_bj=-751.4133845 energy_pr2scan50_d4=-751.6613392 energy_pr2scan69_d4=-751.5250075 energy_pb6b95_d3_bj=-753.0282344 energy_pw91_d4=-752.0199504 energy_pwpb95_d4=-751.8238044 energy_r2scan_d4=-751.9211783 energy_r2scan0_d4=-751.8612724 energy_r2scan50_d4=-751.8099869 energy_r2scanh_d4=-751.8960724 energy_rev_dsd_pbep86_d4=-751.1021029 energy_tpss_d4=-752.2934386 energy_tpssh_d4=-752.2377057 energy_omegab97m_2_v=-752.4397842 energy_omegab97m_v=-751.9559308 energy_omegab97x_d4=-752.0462002 energy_omegab97x_2_d3_bj=-750.7599744 energy_omegab97x_v=-751.9823155 energy_omegam06_d3=-752.0464326 energy_omegar2scan_d4=-751.911185 energy_x3lyp_d4=-751.9983492 pbc="F F F"
C -2.39286313 -1.13764263 1.20224536
Si -1.64792812 0.18771947 0.13235117
O -0.59454100 -0.55501604 -0.97696229
C 0.42852196 -1.29217534 -0.61328643
C 1.75461449 -0.91718780 -0.55242850
C 2.39556818 0.29230725 -0.81203962
C 3.77034712 0.06598860 -0.57406506
C 3.89090382 -1.23096636 -0.19274165
O 2.68539317 -1.84535532 -0.17271210
C -0.65160536 1.39441484 1.13846054
C -2.90936008 1.02704729 -0.94027678
H -2.93399452 -1.87040000 0.60077311
H -3.09266266 -0.70602868 1.92169770
H -1.61668567 -1.66469948 1.76084435
H 1.91565009 1.19910986 -1.13735760
H 4.57596648 0.77435916 -0.67404023
H 4.73469199 -1.83852248 0.08435850
H -1.27184094 1.85949834 1.90846463
H -0.24014943 2.18781249 0.51177253
H 0.18155888 0.89107631 1.63330771
H -2.43872386 1.75600188 -1.60246760
H -3.44250861 0.30196823 -1.55777711
H -3.64440189 1.55366707 -0.32719737
23
Properties=species:S:1:pos:R:3 species_id=37-R1 rxn=37 role=R1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-750.9551358 energy_b2gp_plyp_d4=-751.5790383 energy_b2plyp_d4=-751.7104195 energy_b3lyp_d4=-752.2392236 energy_b3pw91_d4=-752.0022565 energy_b97_d3_op=-751.9807874 energy_b97m_v=-752.0469841 energy_blyp_d4=-752.055352 energy_cam_b3lyp_d4=-751.970567 energy_hf_d4=-748.8387293 energy_kappapr2scan50_d4=-751.6006458 energy_lc_omegapbe08_d3_bj=-751.7626421 energy_lrc_omegapbe_d3_bj=-751.6711421 energy_lrc_omegapbeh_d3=-751.6072261 energy_m05_2x_d3=-752.1134299 energy_m06_d4=-751.8489615 energy_m06_2x_d3=-751.9534766 energy_m06_hf_d3=-752.0946721 energy_m06_l_d4=-752.1032345 energy_mn15_d3=-751.8139151 energy_mpw2plyp_d4=-751.7119207 energy_o3lyp_d4=-752.0242404 energy_olyp_d3_bj=-752.1113525 energy_pbe_d4=-751.4806562 energy_pbe0_d3_op=-751.5220357 energy_pbe0_dh_d3_bj=-751.5417057 energy_pbe_qidh_d3_bj=-751.3891312 energy_pr2scan50_d4=-751.6383504 energy_pr2scan69_d4=-751.5000698 energy_pb6b95_d3_bj=-753.0112549 energy_pw91_d4=-752.0086919 energy_pwpb95_d4=-751.8043202 energy_r2scan_d4=-751.9033325 energy_r2scan0_d4=-751.8390183 energy_r2scan50_d4=-751.7849443 energy_r2scanh_d4=-751.8762504 energy_rev_dsd_pbep86_d4=-751.0781112 energy_tpss_d4=-752.2795859 energy_tpssh_d4=-752.2214247 energy_omegab97m_2_v=-752.4197549 energy_omegab97m_v=-751.9365456 energy_omegab97x_d4=-752.0257261 energy_omegab97x_2_d3_bj=-750.735173 energy_omegab97x_v=-751.9636184 energy_omegam06_d3=-752.023578 energy_omegar2scan_d4=-751.8873472 energy_x3lyp_d4=-751.9811344 pbc="F F F"
O 0.07333563 0.30125049 2.37732194
C 0.28227255 0.18219900 1.12586784
Si -1.32939966 -0.19152863 0.11578300
C -2.73653109 -0.25837870 1.33391494
C -1.08676430 -1.83324204 -0.73535165
C -1.55502831 1.19584447 -1.11004466
C 1.53469259 0.30006192 0.50502651
C 2.80116549 0.55493113 1.00008855
C 3.66811186 0.55281099 -0.12101810
C 2.90195620 0.30320400 -1.20931348
O 1.60077150 0.14596244 -0.85306742
H -2.84894220 0.68969288 1.86178030
H -3.67113285 -0.46835436 0.80801296
H -2.58069646 -1.04211854 2.07660373
H -1.96983226 -2.07230953 -1.33458364
H -0.21951711 -1.80513211 -1.39502883
H -0.94216606 -2.63362026 -0.00812872
H -0.69596000 1.26941218 -1.77685858
H -2.44775804 1.01226720 -1.71451483
H -1.68001202 2.15236709 -0.60034109
H 3.05087082 0.71842502 2.03405181
H 4.73288224 0.71673532 -0.12136819
H 3.11788148 0.20952004 -2.25893238
23
Properties=species:S:1:pos:R:3 species_id=37-TS rxn=37 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-750.9423465 energy_b2gp_plyp_d4=-751.5666578 energy_b2plyp_d4=-751.6968789 energy_b3lyp_d4=-752.2216344 energy_b3pw91_d4=-751.9867556 energy_b97_d3_op=-751.9633013 energy_b97m_v=-752.0291363 energy_blyp_d4=-752.0378825 energy_cam_b3lyp_d4=-751.953705 energy_hf_d4=-748.8076351 energy_kappapr2scan50_d4=-751.5877518 energy_lc_omegapbe08_d3_bj=-751.7485851 energy_lrc_omegapbe_d3_bj=-751.6574174 energy_lrc_omegapbeh_d3=-751.5922051 energy_m05_2x_d3=-752.100774 energy_m06_d4=-751.8344148 energy_m06_2x_d3=-751.9406059 energy_m06_hf_d3=-752.0838304 energy_m06_l_d4=-752.0885165 energy_mn15_d3=-751.7995485 energy_mpw2plyp_d4=-751.6977512 energy_o3lyp_d4=-752.0090569 energy_olyp_d3_bj=-752.0955249 energy_pbe_d4=-751.4662248 energy_pbe0_d3_op=-751.5066641 energy_pbe0_dh_d3_bj=-751.5265073 energy_pbe_qidh_d3_bj=-751.3772597 energy_pr2scan50_d4=-751.6249252 energy_pr2scan69_d4=-751.4873736 energy_pb6b95_d3_bj=-752.9967975 energy_pw91_d4=-751.994332 energy_pwpb95_d4=-751.7911805 energy_r2scan_d4=-751.8891243 energy_r2scan0_d4=-751.8238462 energy_r2scan50_d4=-751.7677773 energy_r2scanh_d4=-751.8617884 energy_rev_dsd_pbep86_d4=-751.0658091 energy_tpss_d4=-752.2660137 energy_tpssh_d4=-752.2074298 energy_omegab97m_2_v=-752.4050226 energy_omegab97m_v=-751.9216164 energy_omegab97x_d4=-752.0094385 energy_omegab97x_2_d3_bj=-750.7253161 energy_omegab97x_v=-751.9475861 energy_omegam06_d3=-752.0084806 energy_omegar2scan_d4=-751.8739284 energy_x3lyp_d4=-751.9634298 pbc="F F F"
O -0.25212897 0.77817350 2.62647034
C 0.23056681 -0.05173489 1.76480928
Si -1.77497210 -0.00163212 1.61536987
C -2.75629954 -0.38805202 3.14907981
C -1.96626972 -1.47277875 0.45125456
C -2.28693874 1.55264173 0.73210255
C 1.26035307 0.05645288 0.82923140
C 2.19822685 1.04547859 0.59500807
C 3.01404617 0.56576479 -0.45968210
C 2.52923362 -0.65298628 -0.80103528
O 1.46705535 -0.98366374 -0.02921967
H -2.80931434 0.47012118 3.81881241
H -3.77151462 -0.68762013 2.87777547
H -2.29800764 -1.21600124 3.69379384
H -3.02864055 -1.57768476 0.20817955
H -1.40648958 -1.32877477 -0.47280970
H -1.62703585 -2.39834778 0.91733933
H -1.57155834 1.79946434 -0.05493763
H -3.26421451 1.41449233 0.26340669
H -2.34661195 2.39850042 1.41724902
H 2.27223298 1.97907104 1.12532970
H 3.85507321 1.06377248 -0.91255794
H 2.81770041 -1.37853884 -1.54129756
1
Properties=species:S:1:pos:R:3 species_id=38-P1 rxn=38 role=P1 multiplicity=doublet spin_multiplicity=2 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-459.7106507 energy_b2gp_plyp_d4=-459.9959624 energy_b2plyp_d4=-460.0409088 energy_b3lyp_d4=-460.182025 energy_b3pw91_d4=-460.125241 energy_b97_d3_op=-460.0891667 energy_b97m_v=-460.0181227 energy_blyp_d4=-460.166624 energy_cam_b3lyp_d4=-460.1813755 energy_hf_d4=-459.489541 energy_kappapr2scan50_d4=-460.0016381 energy_lc_omegapbe08_d3_bj=-460.0247942 energy_lrc_omegapbe_d3_bj=-460.0034701 energy_lrc_omegapbeh_d3=-460.0160092 energy_m05_2x_d3=-460.1508465 energy_m06_d4=-460.1338802 energy_m06_2x_d3=-460.1430665 energy_m06_hf_d3=-460.1738681 energy_m06_l_d4=-460.1378439 energy_mn15_d3=-460.1331479 energy_mpw2plyp_d4=-460.053314 energy_o3lyp_d4=-460.16223 energy_olyp_d3_bj=-460.1849039 energy_pbe_d4=-459.9732962 energy_pbe0_d3_op=-460.011083 energy_pbe0_dh_d3_bj=-459.996967 energy_pbe_qidh_d3_bj=-459.9344263 energy_pr2scan50_d4=-460.0234805 energy_pr2scan69_d4=-459.9624317 energy_pb6b95_d3_bj=-460.5073414 energy_pw91_d4=-460.1497928 energy_pwpb95_d4=-460.1185345 energy_r2scan_d4=-460.1306045 energy_r2scan0_d4=-460.1295624 energy_r2scan50_d4=-460.1290943 energy_r2scanh_d4=-460.1301178 energy_rev_dsd_pbep86_d4=-459.8444208 energy_tpss_d4=-460.164741 energy_tpssh_d4=-460.1612996 energy_omegab97m_2_v=-460.2316511 energy_omegab97m_v=-460.1222049 energy_omegab97x_d4=-460.1470104 energy_omegab97x_2_d3_bj=-459.6695816 energy_omegab97x_v=-460.0793236 energy_omegam06_d3=-460.154123 energy_omegar2scan_d4=-460.1157579 energy_x3lyp_d4=-460.1327463 pbc="F F F"
Cl 0.00000000 0.00000000 0.00000000
18
Properties=species:S:1:pos:R:3 species_id=38-P2 rxn=38 role=P2 multiplicity=doublet spin_multiplicity=2 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-347.8167989 energy_b2gp_plyp_d4=-348.1153044 energy_b2plyp_d4=-348.188812 energy_b3lyp_d4=-348.5139769 energy_b3pw91_d4=-348.3661476 energy_b97_d3_op=-348.3663664 energy_b97m_v=-348.4950398 energy_blyp_d4=-348.3609589 energy_cam_b3lyp_d4=-348.2851167 energy_hf_d4=-346.2426252 energy_kappapr2scan50_d4=-348.1272394 energy_lc_omegapbe08_d3_bj=-348.2046879 energy_lrc_omegapbe_d3_bj=-348.1570078 energy_lrc_omegapbeh_d3=-348.1138547 energy_m05_2x_d3=-348.4428344 energy_m06_d4=-348.2014927 energy_m06_2x_d3=-348.3186421 energy_m06_hf_d3=-348.4371997 energy_m06_l_d4=-348.4237625 energy_mn15_d3=-348.2275156 energy_mpw2plyp_d4=-348.1823851 energy_o3lyp_d4=-348.3670555 energy_olyp_d3_bj=-348.4306918 energy_pbe_d4=-348.0274967 energy_pbe0_d3_op=-348.0519587 energy_pbe0_dh_d3_bj=-348.0853765 energy_pbe_qidh_d3_bj=-348.00964 energy_pr2scan50_d4=-348.1472986 energy_pr2scan69_d4=-348.0765108 energy_pb6b95_d3_bj=-348.9380065 energy_pw91_d4=-348.3421404 energy_pwpb95_d4=-348.2193793 energy_r2scan_d4=-348.2721025 energy_r2scan0_d4=-348.2350444 energy_r2scan50_d4=-348.204569 energy_r2scanh_d4=-348.2564086 energy_rev_dsd_pbep86_d4=-347.8084148 energy_tpss_d4=-348.5560898 energy_tpssh_d4=-348.5172448 energy_omegab97m_2_v=-348.6475472 energy_omegab97m_v=-348.3068895 energy_omegab97x_d4=-348.3659625 energy_omegab97x_2_d3_bj=-347.6224806 energy_omegab97x_v=-348.3583326 energy_omegam06_d3=-348.3636423 energy_omegar2scan_d4=-348.2650716 energy_x3lyp_d4=-348.3334357 pbc="F F F"
C 1.04641004 0.90087834 0.00008068
C 2.33620187 0.35157289 0.00017954
C 3.47617363 1.09180720 0.00026566
C -0.19554553 0.18360464 -0.00001514
C -1.40243397 0.90603011 -0.00010192
C -2.62511407 0.26416156 -0.00019531
C -2.68584609 -1.12333234 -0.00020556
C -1.50573478 -1.85808294 -0.00012137
C -0.28117769 -1.22085115 -0.00002783
H 0.97420556 1.98452472 0.00007614
H 2.43807303 -0.72889782 0.00018915
H 4.45146771 0.62504525 0.00034098
H 3.44133081 2.17496001 0.00026129
H -1.36347948 1.98916442 -0.00009439
H -3.53779205 0.84683910 -0.00026046
H -3.64299348 -1.62862801 -0.00027870
H -1.54447170 -2.94029895 -0.00012913
H 0.62072520 -1.81850005 0.00003538
19
Properties=species:S:1:pos:R:3 species_id=38-R1 rxn=38 role=R1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-807.5435198 energy_b2gp_plyp_d4=-808.1272409 energy_b2plyp_d4=-808.2449238 energy_b3lyp_d4=-808.7113388 energy_b3pw91_d4=-808.5136024 energy_b97_d3_op=-808.4756315 energy_b97m_v=-808.5318533 energy_blyp_d4=-808.5419332 energy_cam_b3lyp_d4=-808.4833428 energy_hf_d4=-805.7362682 energy_kappapr2scan50_d4=-808.1512464 energy_lc_omegapbe08_d3_bj=-808.2553864 energy_lrc_omegapbe_d3_bj=-808.1859585 energy_lrc_omegapbeh_d3=-808.1558164 energy_m05_2x_d3=-808.6124847 energy_m06_d4=-808.3587487 energy_m06_2x_d3=-808.4816927 energy_m06_hf_d3=-808.6283935 energy_m06_l_d4=-808.5846613 energy_mn15_d3=-808.3811475 energy_mpw2plyp_d4=-808.2511337 energy_o3lyp_d4=-808.5470054 energy_olyp_d3_bj=-808.6381171 energy_pbe_d4=-808.025861 energy_pbe0_d3_op=-808.0872757 energy_pbe0_dh_d3_bj=-808.1086893 energy_pbe_qidh_d3_bj=-807.9674797 energy_pr2scan50_d4=-808.1928636 energy_pr2scan69_d4=-808.0604035 energy_pb6b95_d3_bj=-809.4624018 energy_pw91_d4=-808.5167606 energy_pwpb95_d4=-808.3547687 energy_r2scan_d4=-808.428228 energy_r2scan0_d4=-808.3890966 energy_r2scan50_d4=-808.3574073 energy_r2scanh_d4=-808.4115873 energy_rev_dsd_pbep86_d4=-807.6713892 energy_tpss_d4=-808.7428057 energy_tpssh_d4=-808.7004938 energy_omegab97m_2_v=-808.8969976 energy_omegab97m_v=-808.4487961 energy_omegab97x_d4=-808.534502 energy_omegab97x_2_d3_bj=-807.3113979 energy_omegab97x_v=-808.4590501 energy_omegam06_d3=-808.535835 energy_omegar2scan_d4=-808.4048517 energy_x3lyp_d4=-808.4821791 pbc="F F F"
C 0.74914313 0.94423376 0.69705499
C 2.09670945 0.39251455 0.73210975
C 3.03167339 0.56893557 -0.38647816
Cl 3.84188691 2.21855818 -0.29507169
C -0.39835446 0.22548306 0.30513566
C -1.66746238 0.85205733 0.28325968
C -2.79414060 0.16021157 -0.10126449
C -2.70591181 -1.17802703 -0.47809031
C -1.46904157 -1.81645935 -0.46385634
C -0.33432003 -1.13439978 -0.08101891
H 0.62491229 1.98797305 0.97913505
H 2.50036917 0.02475832 1.67133649
H 3.85111261 -0.14449123 -0.36919787
H 2.53473439 0.55809568 -1.35343384
H -1.74147296 1.89315955 0.57444436
H -3.75434391 0.66066531 -0.11080801
H -3.59384862 -1.71820724 -0.77964196
H -1.39679004 -2.85703862 -0.75483646
H 0.62514404 -1.63802367 -0.06877694
19
Properties=species:S:1:pos:R:3 species_id=38-TS rxn=38 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-807.5284216 energy_b2gp_plyp_d4=-808.1142815 energy_b2plyp_d4=-808.2347054 energy_b3lyp_d4=-808.7049849 energy_b3pw91_d4=-808.5018244 energy_b97_d3_op=-808.4677815 energy_b97m_v=-808.5233229 energy_blyp_d4=-808.5423724 energy_cam_b3lyp_d4=-808.4707686 energy_hf_d4=-805.7138334 energy_kappapr2scan50_d4=-808.1337165 energy_lc_omegapbe08_d3_bj=-808.2298992 energy_lrc_omegapbe_d3_bj=-808.1664448 energy_lrc_omegapbeh_d3=-808.1385538 energy_m05_2x_d3=-808.600153 energy_m06_d4=-808.3451533 energy_m06_2x_d3=-808.4663233 energy_m06_hf_d3=-808.6130351 energy_m06_l_d4=-808.5736078 energy_mn15_d3=-808.3693759 energy_mpw2plyp_d4=-808.2400093 energy_o3lyp_d4=-808.5370533 energy_olyp_d3_bj=-808.6314826 energy_pbe_d4=-808.0193807 energy_pbe0_d3_op=-808.0731188 energy_pbe0_dh_d3_bj=-808.0906105 energy_pbe_qidh_d3_bj=-807.9479252 energy_pr2scan50_d4=-808.1757304 energy_pr2scan69_d4=-808.0415355 energy_pb6b95_d3_bj=-809.4536068 energy_pw91_d4=-808.5107586 energy_pwpb95_d4=-808.3435438 energy_r2scan_d4=-808.4169429 energy_r2scan0_d4=-808.372028 energy_r2scan50_d4=-808.3355151 energy_r2scanh_d4=-808.3978669 energy_rev_dsd_pbep86_d4=-807.65559 energy_tpss_d4=-808.7371841 energy_tpssh_d4=-808.6915332 energy_omegab97m_2_v=-808.8822042 energy_omegab97m_v=-808.434246 energy_omegab97x_d4=-808.5165172 energy_omegab97x_2_d3_bj=-807.2957709 energy_omegab97x_v=-808.4422007 energy_omegam06_d3=-808.5210996 energy_omegar2scan_d4=-808.3849225 energy_x3lyp_d4=-808.4754062 pbc="F F F"
C 0.80654225 0.88434952 0.13156698
C 2.13098555 0.27342649 0.19636179
C 3.24053442 0.82114751 -0.39511022
Cl 3.69436718 2.25933004 1.32253473
C -0.39265739 0.16700402 0.04336553
C -1.63212293 0.85904484 0.00684405
C -2.82306681 0.17903380 -0.08096986
C -2.83686809 -1.21455965 -0.13999848
C -1.63573160 -1.91815527 -0.11039607
C -0.43479059 -1.25026040 -0.02100058
H 0.77182639 1.96759512 0.15243670
H 2.26883165 -0.59517760 0.83307859
H 4.18687604 0.30243204 -0.36016958
H 3.13547589 1.60085655 -1.13711968
H -1.62471569 1.94129374 0.05406516
H -3.75551264 0.72866884 -0.10378610
H -3.77674206 -1.74653432 -0.20767314
H -1.64460268 -2.99978761 -0.15772293
H 0.48882335 -1.81450959 -0.00414598
1
Properties=species:S:1:pos:R:3 species_id=39-P1 rxn=39 role=P1 multiplicity=doublet spin_multiplicity=2 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-2573.234396 energy_b2gp_plyp_d4=-2573.762204 energy_b2plyp_d4=-2573.871099 energy_b3lyp_d4=-2574.195104 energy_b3pw91_d4=-2574.176031 energy_b97_d3_op=-2574.039288 energy_b97m_v=-2573.697536 energy_blyp_d4=-2574.195468 energy_cam_b3lyp_d4=-2574.293165 energy_hf_d4=-2572.447696 energy_kappapr2scan50_d4=-2573.797581 energy_lc_omegapbe08_d3_bj=-2573.855678 energy_lrc_omegapbe_d3_bj=-2573.816378 energy_lrc_omegapbeh_d3=-2573.862046 energy_m05_2x_d3=-2574.116769 energy_m06_d4=-2574.07114 energy_m06_2x_d3=-2574.210678 energy_m06_hf_d3=-2574.420926 energy_m06_l_d4=-2574.066958 energy_mn15_d3=-2574.588434 energy_mpw2plyp_d4=-2573.905446 energy_o3lyp_d4=-2574.715776 energy_olyp_d3_bj=-2574.897568 energy_pbe_d4=-2573.776422 energy_pbe0_d3_op=-2573.864768 energy_pbe0_dh_d3_bj=-2573.822417 energy_pbe_qidh_d3_bj=-2573.665011 energy_pr2scan50_d4=-2573.856541 energy_pr2scan69_d4=-2573.712238 energy_pb6b95_d3_bj=-2575.293205 energy_pw91_d4=-2574.307711 energy_pwpb95_d4=-2574.187445 energy_r2scan_d4=-2574.145215 energy_r2scan0_d4=-2574.145535 energy_r2scan50_d4=-2574.147181 energy_r2scanh_d4=-2574.145181 energy_rev_dsd_pbep86_d4=-2573.397909 energy_tpss_d4=-2574.069623 energy_tpssh_d4=-2574.076024 energy_omegab97m_2_v=-2574.186581 energy_omegab97m_v=-2574.018748 energy_omegab97x_d4=-2574.19348 energy_omegab97x_2_d3_bj=-2572.27599 energy_omegab97x_v=-2573.926983 energy_omegam06_d3=-2574.315874 energy_omegar2scan_d4=-2574.128605 energy_x3lyp_d4=-2574.087555 pbc="F F F"
Br 0.00000000 0.00000000 0.00000000
19
Properties=species:S:1:pos:R:3 species_id=39-R1 rxn=39 role=R1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-2921.053096 energy_b2gp_plyp_d4=-2921.879175 energy_b2plyp_d4=-2922.06106 energy_b3lyp_d4=-2922.710333 energy_b3pw91_d4=-2922.549658 energy_b97_d3_op=-2922.410945 energy_b97m_v=-2922.193325 energy_blyp_d4=-2922.557719 energy_cam_b3lyp_d4=-2922.579359 energy_hf_d4=-2918.680025 energy_kappapr2scan50_d4=-2921.932169 energy_lc_omegapbe08_d3_bj=-2922.068618 energy_lrc_omegapbe_d3_bj=-2921.981494 energy_lrc_omegapbeh_d3=-2921.985367 energy_m05_2x_d3=-2922.563309 energy_m06_d4=-2922.275657 energy_m06_2x_d3=-2922.529287 energy_m06_hf_d3=-2922.860919 energy_m06_l_d4=-2922.49184 energy_mn15_d3=-2922.817418 energy_mpw2plyp_d4=-2922.088922 energy_o3lyp_d4=-2923.084818 energy_olyp_d3_bj=-2923.334609 energy_pbe_d4=-2921.814371 energy_pbe0_d3_op=-2921.925726 energy_pbe0_dh_d3_bj=-2921.920174 energy_pbe_qidh_d3_bj=-2921.682934 energy_pr2scan50_d4=-2922.011198 energy_pr2scan69_d4=-2921.795288 energy_pb6b95_d3_bj=-2924.232949 energy_pw91_d4=-2922.660252 energy_pwpb95_d4=-2922.408139 energy_r2scan_d4=-2922.428505 energy_r2scan0_d4=-2922.390258 energy_r2scan50_d4=-2922.360275 energy_r2scanh_d4=-2922.412127 energy_rev_dsd_pbep86_d4=-2921.209973 energy_tpss_d4=-2922.634512 energy_tpssh_d4=-2922.601605 energy_omegab97m_2_v=-2922.836478 energy_omegab97m_v=-2922.326815 energy_omegab97x_d4=-2922.562643 energy_omegab97x_2_d3_bj=-2919.902996 energy_omegab97x_v=-2922.289881 energy_omegam06_d3=-2922.679827 energy_omegar2scan_d4=-2922.401264 energy_x3lyp_d4=-2922.423322 pbc="F F F"
C 0.76327780 0.83332969 -0.13807821
C 2.07888546 0.20643825 -0.13895824
C 2.77391187 -0.12263359 -1.37208410
C -0.45541741 0.13061228 -0.05441422
C -1.68869285 0.82514671 -0.07699514
C -2.88553330 0.14886354 0.00044433
C -2.90539808 -1.24025935 0.10371692
C -1.70552400 -1.94549116 0.12895334
C -0.50129493 -1.27981570 0.05175812
H 0.72373458 1.91765204 -0.21940125
H 2.64385722 0.15414986 0.78774728
H 3.57613743 -0.84297067 -1.24883074
H 2.11246046 -0.39500866 -2.18889778
H -1.67866648 1.90561681 -0.15821709
H -3.81661299 0.70129438 -0.01953075
H -3.84823262 -1.76803933 0.16419732
H -1.71716629 -3.02526529 0.21028574
H 0.42921510 -1.83469247 0.07446497
Br 3.73067280 1.51502639 -2.08564972
19
Properties=species:S:1:pos:R:3 species_id=39-TS rxn=39 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-2921.047069 energy_b2gp_plyp_d4=-2921.873585 energy_b2plyp_d4=-2922.057329 energy_b3lyp_d4=-2922.709722 energy_b3pw91_d4=-2922.544724 energy_b97_d3_op=-2922.409211 energy_b97m_v=-2922.191205 energy_blyp_d4=-2922.560867 energy_cam_b3lyp_d4=-2922.575178 energy_hf_d4=-2918.672114 energy_kappapr2scan50_d4=-2921.923243 energy_lc_omegapbe08_d3_bj=-2922.055875 energy_lrc_omegapbe_d3_bj=-2921.972366 energy_lrc_omegapbeh_d3=-2921.977552 energy_m05_2x_d3=-2922.558824 energy_m06_d4=-2922.270773 energy_m06_2x_d3=-2922.523108 energy_m06_hf_d3=-2922.855666 energy_m06_l_d4=-2922.488523 energy_mn15_d3=-2922.815383 energy_mpw2plyp_d4=-2922.08478 energy_o3lyp_d4=-2923.081226 energy_olyp_d3_bj=-2923.332093 energy_pbe_d4=-2921.812014 energy_pbe0_d3_op=-2921.919442 energy_pbe0_dh_d3_bj=-2921.9109 energy_pbe_qidh_d3_bj=-2921.672566 energy_pr2scan50_d4=-2922.002527 energy_pr2scan69_d4=-2921.785342 energy_pb6b95_d3_bj=-2924.230677 energy_pw91_d4=-2922.658217 energy_pwpb95_d4=-2922.404039 energy_r2scan_d4=-2922.423187 energy_r2scan0_d4=-2922.382009 energy_r2scan50_d4=-2922.349592 energy_r2scanh_d4=-2922.405564 energy_rev_dsd_pbep86_d4=-2921.202218 energy_tpss_d4=-2922.633216 energy_tpssh_d4=-2922.598449 energy_omegab97m_2_v=-2922.830523 energy_omegab97m_v=-2922.322184 energy_omegab97x_d4=-2922.555995 energy_omegab97x_2_d3_bj=-2919.895384 energy_omegab97x_v=-2922.28322 energy_omegam06_d3=-2922.674836 energy_omegar2scan_d4=-2922.391862 energy_x3lyp_d4=-2922.422416 pbc="F F F"
C 0.76939190 0.93841383 0.41572779
C 2.10221983 0.33983530 0.48890188
C 3.09467192 0.58588547 -0.42074022
C -0.40658590 0.20770104 0.17161816
C -1.66242562 0.86197712 0.14173140
C -2.82145550 0.16012131 -0.09903888
C -2.78024015 -1.21514779 -0.31996769
C -1.55795289 -1.88047021 -0.29714001
C -0.39003190 -1.18946303 -0.05714477
H 0.70333691 2.00871229 0.58277514
H 2.34664977 -0.26418933 1.36050832
H 4.02819917 0.04404690 -0.36488241
H 2.86378102 1.07150507 -1.35941076
H -1.69868023 1.93113464 0.31308341
H -3.77060803 0.68074678 -0.11661558
H -3.69417325 -1.76325469 -0.50805094
H -1.52301723 -2.94893704 -0.46905922
H 0.55592318 -1.71750014 -0.04527358
Br 4.00845000 2.59408246 0.60513998
22
Properties=species:S:1:pos:R:3 species_id=40-P2 rxn=40 role=P2 multiplicity=doublet spin_multiplicity=2 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-462.2205995 energy_b2gp_plyp_d4=-462.5954368 energy_b2plyp_d4=-462.6879197 energy_b3lyp_d4=-463.0927762 energy_b3pw91_d4=-462.8998478 energy_b97_d3_op=-462.8997474 energy_b97m_v=-463.0406145 energy_blyp_d4=-462.9112759 energy_cam_b3lyp_d4=-462.8168488 energy_hf_d4=-460.1822636 energy_kappapr2scan50_d4=-462.6053448 energy_lc_omegapbe08_d3_bj=-462.7080261 energy_lrc_omegapbe_d3_bj=-462.6408919 energy_lrc_omegapbeh_d3=-462.5803976 energy_m05_2x_d3=-463.001839 energy_m06_d4=-462.7139447 energy_m06_2x_d3=-462.8487759 energy_m06_hf_d3=-462.989752 energy_m06_l_d4=-462.9801659 energy_mn15_d3=-462.7408615 energy_mpw2plyp_d4=-462.6793468 energy_o3lyp_d4=-462.8996388 energy_olyp_d3_bj=-462.980807 energy_pbe_d4=-462.4755294 energy_pbe0_d3_op=-462.4997145 energy_pbe0_dh_d3_bj=-462.5396432 energy_pbe_qidh_d3_bj=-462.4506471 energy_pr2scan50_d4=-462.6269942 energy_pr2scan69_d4=-462.5435182 energy_pb6b95_d3_bj=-463.6436417 energy_pw91_d4=-462.8814874 energy_pwpb95_d4=-462.726432 energy_r2scan_d4=-462.7863917 energy_r2scan0_d4=-462.7325084 energy_r2scan50_d4=-462.6868502 energy_r2scanh_d4=-462.7637405 energy_rev_dsd_pbep86_d4=-462.205263 energy_tpss_d4=-463.1463137 energy_tpssh_d4=-463.093988 energy_omegab97m_2_v=-463.2691891 energy_omegab97m_v=-462.8372671 energy_omegab97x_d4=-462.9082057 energy_omegab97x_2_d3_bj=-461.9709066 energy_omegab97x_v=-462.8929478 energy_omegam06_d3=-462.9057638 energy_omegar2scan_d4=-462.780094 energy_x3lyp_d4=-462.8655175 pbc="F F F"
C 0.79767623 1.03249973 0.75000635
C 2.15006338 0.76649832 0.48536945
C 2.69140633 -0.17199728 -0.34161063
C -0.37223641 0.26076761 0.40148051
C -1.61744181 0.91617084 0.35268528
C -2.75935284 0.22326779 0.02138498
C -2.71954245 -1.14049774 -0.25513537
C -1.50087633 -1.80617655 -0.18189439
C -0.34182136 -1.11120916 0.14505606
H 0.59154262 1.96253630 1.26893360
H 2.84872439 1.43829490 0.97629348
H 3.76494054 -0.24374018 -0.45233975
H 2.08907496 -0.83175748 -0.94972253
H -1.66705675 1.97694095 0.56465560
H -3.70894406 0.74169889 -0.02439924
H -3.63125076 -1.66160774 -0.50822082
H 0.57390956 -1.67596155 0.24198230
O -1.34302793 -3.13369346 -0.40198791
C -2.48049945 -3.89785346 -0.72084250
H -2.94538580 -3.55759373 -1.65163908
H -2.13282478 -4.92039191 -0.84902388
H -3.22241226 -3.86885507 0.08352735
23
Properties=species:S:1:pos:R:3 species_id=40-R1 rxn=40 role=R1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-921.9531805 energy_b2gp_plyp_d4=-922.6119399 energy_b2plyp_d4=-922.7489237 energy_b3lyp_d4=-923.295318 energy_b3pw91_d4=-923.0523802 energy_b97_d3_op=-923.0145341 energy_b97m_v=-923.0850415 energy_blyp_d4=-923.0973532 energy_cam_b3lyp_d4=-923.0203675 energy_hf_d4=-919.6824293 energy_kappapr2scan50_d4=-922.6342873 energy_lc_omegapbe08_d3_bj=-922.7638296 energy_lrc_omegapbe_d3_bj=-922.674726 energy_lrc_omegapbeh_d3=-922.6271399 energy_m05_2x_d3=-923.1779654 energy_m06_d4=-922.8753199 energy_m06_2x_d3=-923.0169932 energy_m06_hf_d3=-923.190112 energy_m06_l_d4=-923.1453435 energy_mn15_d3=-922.8991996 energy_mpw2plyp_d4=-922.7531503 energy_o3lyp_d4=-923.0854675 energy_olyp_d3_bj=-923.1935049 energy_pbe_d4=-922.4791988 energy_pbe0_d3_op=-922.5402356 energy_pbe0_dh_d3_bj=-922.5678784 energy_pbe_qidh_d3_bj=-922.4131575 energy_pr2scan50_d4=-922.6775075 energy_pr2scan69_d4=-922.5318922 energy_pb6b95_d3_bj=-924.1735685 energy_pw91_d4=-923.0615049 energy_pwpb95_d4=-922.8670372 energy_r2scan_d4=-922.9482085 energy_r2scan0_d4=-922.8922484 energy_r2scan50_d4=-922.8455825 energy_r2scanh_d4=-922.9245916 energy_rev_dsd_pbep86_d4=-922.0724263 energy_tpss_d4=-923.3385238 energy_tpssh_d4=-923.282724 energy_omegab97m_2_v=-923.5237824 energy_omegab97m_v=-922.9842236 energy_omegab97x_d4=-923.0818255 energy_omegab97x_2_d3_bj=-921.6638759 energy_omegab97x_v=-922.998877 energy_omegam06_d3=-923.0824761 energy_omegar2scan_d4=-922.9251362 energy_x3lyp_d4=-923.0195558 pbc="F F F"
C 0.75513672 1.02742102 0.63603985
C 2.09084745 0.45357738 0.71779417
C 3.00184658 0.45206813 -0.43366847
Cl 3.85738917 2.07513256 -0.58200622
C -0.41499758 0.28861540 0.35481085
C -1.67081184 0.93959388 0.27585163
C -2.80548002 0.21902067 -0.00241327
C -2.75691262 -1.16002966 -0.21326905
C -1.52930225 -1.81631486 -0.13846264
C -0.37491059 -1.10160246 0.14191256
H 0.65492960 2.10048191 0.78520992
H 2.50527908 0.19670590 1.68856520
H 3.80244133 -0.27634784 -0.33833834
H 2.48071313 0.32670423 -1.37954295
H -1.72374401 2.00910678 0.43573605
H -3.76167483 0.72376760 -0.06191209
H -3.66805825 -1.69766294 -0.43074036
H 0.56521877 -1.63610394 0.19792589
O -1.36735640 -3.14814227 -0.32488005
C -2.50362458 -3.92778490 -0.61101667
H -2.98314454 -3.61264348 -1.54310985
H -2.14951972 -4.95026468 -0.72031261
H -3.23478258 -3.88637240 0.20244230
23
Properties=species:S:1:pos:R:3 species_id=40-TS rxn=40 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-921.9383781 energy_b2gp_plyp_d4=-922.5989278 energy_b2plyp_d4=-922.7386631 energy_b3lyp_d4=-923.2891923 energy_b3pw91_d4=-923.040817 energy_b97_d3_op=-923.0066935 energy_b97m_v=-923.0761893 energy_blyp_d4=-923.0980672 energy_cam_b3lyp_d4=-923.0077144 energy_hf_d4=-919.6601497 energy_kappapr2scan50_d4=-922.6166866 energy_lc_omegapbe08_d3_bj=-922.7383999 energy_lrc_omegapbe_d3_bj=-922.6552633 energy_lrc_omegapbeh_d3=-922.6096519 energy_m05_2x_d3=-923.1653006 energy_m06_d4=-922.8619124 energy_m06_2x_d3=-923.0014665 energy_m06_hf_d3=-923.1740856 energy_m06_l_d4=-923.1345807 energy_mn15_d3=-922.8872683 energy_mpw2plyp_d4=-922.7419865 energy_o3lyp_d4=-923.0757092 energy_olyp_d3_bj=-923.1871124 energy_pbe_d4=-922.4729773 energy_pbe0_d3_op=-922.5261152 energy_pbe0_dh_d3_bj=-922.5497664 energy_pbe_qidh_d3_bj=-922.3935354 energy_pr2scan50_d4=-922.6603141 energy_pr2scan69_d4=-922.5129262 energy_pb6b95_d3_bj=-924.164714 energy_pw91_d4=-923.0557632 energy_pwpb95_d4=-922.8557673 energy_r2scan_d4=-922.9369394 energy_r2scan0_d4=-922.8751802 energy_r2scan50_d4=-922.82371 energy_r2scanh_d4=-922.9108691 energy_rev_dsd_pbep86_d4=-922.0565386 energy_tpss_d4=-923.3329407 energy_tpssh_d4=-923.2737584 energy_omegab97m_2_v=-923.508952 energy_omegab97m_v=-922.9695863 energy_omegab97x_d4=-923.0639684 energy_omegab97x_2_d3_bj=-921.6481499 energy_omegab97x_v=-922.9816729 energy_omegam06_d3=-923.067744 energy_omegar2scan_d4=-922.9052384 energy_x3lyp_d4=-923.012955 pbc="F F F"
C 0.82719193 0.91534860 0.13560574
C 2.15061266 0.30115391 0.18213770
C 3.25235854 0.84142839 -0.42941933
Cl 3.73824634 2.28324147 1.28259044
C -0.37498856 0.19780472 0.04509998
C -1.61271959 0.89467954 0.02946365
C -2.79321923 0.20404333 -0.05810818
C -2.81424188 -1.19078107 -0.13754349
C -1.60941297 -1.89336007 -0.12859658
C -0.40725187 -1.21020108 -0.03914354
H 0.79193220 1.99788975 0.17369868
H 2.29356854 -0.56733847 0.81811336
H 4.19737829 0.31961306 -0.40666726
H 3.13932976 1.62089527 -1.17048310
H -1.60978817 1.97524035 0.09283201
H -3.73241671 0.74259461 -0.06535152
H -3.76177511 -1.70483292 -0.20332563
H 0.50644221 -1.78959781 -0.04039515
O -1.51607878 -3.24105350 -0.20354358
C -2.70289176 -3.99348321 -0.29623984
H -3.26792299 -3.74231907 -1.19920192
H -2.39658327 -5.03567444 -0.34553278
H -3.34004459 -3.84791135 0.58153835
21
Properties=species:S:1:pos:R:3 species_id=41-P2 rxn=41 role=P2 multiplicity=doublet spin_multiplicity=2 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-821.6954622 energy_b2gp_plyp_d4=-822.3501742 energy_b2plyp_d4=-822.4840289 energy_b3lyp_d4=-823.0086642 energy_b3pw91_d4=-822.7826987 energy_b97_d3_op=-822.7529934 energy_b97m_v=-822.8521578 energy_blyp_d4=-822.822879 energy_cam_b3lyp_d4=-822.7267423 energy_hf_d4=-819.5893586 energy_kappapr2scan50_d4=-822.3672392 energy_lc_omegapbe08_d3_bj=-822.4804668 energy_lrc_omegapbe_d3_bj=-822.4157209 energy_lrc_omegapbeh_d3=-822.3754272 energy_m05_2x_d3=-822.8977726 energy_m06_d4=-822.5865036 energy_m06_2x_d3=-822.7390328 energy_m06_hf_d3=-822.9071176 energy_m06_l_d4=-822.859451 energy_mn15_d3=-822.609809 energy_mpw2plyp_d4=-822.4859432 energy_o3lyp_d4=-822.8170009 energy_olyp_d3_bj=-822.925836 energy_pbe_d4=-822.2505393 energy_pbe0_d3_op=-822.3004502 energy_pbe0_dh_d3_bj=-822.3282485 energy_pbe_qidh_d3_bj=-822.1681514 energy_pr2scan50_d4=-822.4139657 energy_pr2scan69_d4=-822.2631188 energy_pb6b95_d3_bj=-823.8254306 energy_pw91_d4=-822.7899879 energy_pwpb95_d4=-822.5958949 energy_r2scan_d4=-822.6795116 energy_r2scan0_d4=-822.6253179 energy_r2scan50_d4=-822.5801851 energy_r2scanh_d4=-822.6566538 energy_rev_dsd_pbep86_d4=-821.831645 energy_tpss_d4=-823.0586785 energy_tpssh_d4=-823.0039965 energy_omegab97m_2_v=-823.2259565 energy_omegab97m_v=-822.7215784 energy_omegab97x_d4=-822.7965875 energy_omegab97x_2_d3_bj=-821.4705061 energy_omegab97x_v=-822.7328435 energy_omegam06_d3=-822.7994238 energy_omegar2scan_d4=-822.6396886 energy_x3lyp_d4=-822.7482886 pbc="F F F"
C 0.72356623 1.35466831 0.49061963
C 1.89287998 0.66283892 0.88506962
C 2.20851635 -0.64028642 0.69393321
H 0.77283882 2.43651658 0.54303170
H 2.64088518 1.28260845 1.37077139
H 3.15199257 -1.03036219 1.05092858
H 1.57445523 -1.31953709 0.14204861
C -0.50103716 0.81214709 0.03478510
C -0.99857163 -0.46975016 0.10298255
S -1.66712553 1.89479954 -0.70675996
H -0.47534487 -1.28239169 0.58283317
C -2.80959798 0.61628014 -0.92825382
C -4.07446539 0.70304739 -1.50108638
C -2.30688140 -0.60477155 -0.43984861
C -4.84036571 -0.44213049 -1.58088943
H -4.45117365 1.64669028 -1.87402236
C -3.10753657 -1.75220771 -0.53061854
C -4.35868842 -1.66461502 -1.09662576
H -5.82738242 -0.39356444 -2.02252988
H -2.73542077 -2.69819511 -0.15689501
H -4.97973565 -2.54806185 -1.16992320
22
Properties=species:S:1:pos:R:3 species_id=41-R1 rxn=41 role=R1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-1281.42902 energy_b2gp_plyp_d4=-1282.368017 energy_b2plyp_d4=-1282.546092 energy_b3lyp_d4=-1283.212186 energy_b3pw91_d4=-1282.936134 energy_b97_d3_op=-1282.868614 energy_b97m_v=-1282.897288 energy_blyp_d4=-1283.009767 energy_cam_b3lyp_d4=-1282.931471 energy_hf_d4=-1279.09029 energy_kappapr2scan50_d4=-1282.397434 energy_lc_omegapbe08_d3_bj=-1282.537515 energy_lrc_omegapbe_d3_bj=-1282.450731 energy_lrc_omegapbeh_d3=-1282.423313 energy_m05_2x_d3=-1283.074757 energy_m06_d4=-1282.748354 energy_m06_2x_d3=-1282.907889 energy_m06_hf_d3=-1283.107965 energy_m06_l_d4=-1283.024904 energy_mn15_d3=-1282.76923 energy_mpw2plyp_d4=-1282.560831 energy_o3lyp_d4=-1283.003509 energy_olyp_d3_bj=-1283.139304 energy_pbe_d4=-1282.254822 energy_pbe0_d3_op=-1282.34189 energy_pbe0_dh_d3_bj=-1282.357478 energy_pbe_qidh_d3_bj=-1282.131983 energy_pr2scan50_d4=-1282.465648 energy_pr2scan69_d4=-1282.253194 energy_pb6b95_d3_bj=-1284.356215 energy_pw91_d4=-1282.97061 energy_pwpb95_d4=-1282.73743 energy_r2scan_d4=-1282.842001 energy_r2scan0_d4=-1282.785918 energy_r2scan50_d4=-1282.739867 energy_r2scanh_d4=-1282.81826 energy_rev_dsd_pbep86_d4=-1281.70043 energy_tpss_d4=-1283.25157 energy_tpssh_d4=-1283.193497 energy_omegab97m_2_v=-1283.481517 energy_omegab97m_v=-1282.869722 energy_omegab97x_d4=-1282.971354 energy_omegab97x_2_d3_bj=-1281.165028 energy_omegab97x_v=-1282.840117 energy_omegam06_d3=-1282.977239 energy_omegar2scan_d4=-1282.78579 energy_x3lyp_d4=-1282.903209 pbc="F F F"
C 0.74364084 1.24718936 0.37837801
C 1.69176767 0.39841054 1.09351088
C 2.75199159 -0.33212057 0.38795371
Cl 4.17896854 0.77670660 0.05038044
H 1.04570137 2.26580703 0.14626592
H 1.75679431 0.46758133 2.17522620
H 3.16471343 -1.14815325 0.97482911
H 2.43624947 -0.68514390 -0.59073376
C -0.50088096 0.80483883 -0.02473688
C -1.06560156 -0.45771542 0.17248351
S -1.61044973 1.85167573 -0.90297596
H -0.54470123 -1.24691010 0.69691773
C -2.80674183 0.59782263 -0.99605224
C -4.05745212 0.67881018 -1.59277470
C -2.36589672 -0.58866190 -0.37036017
C -4.87663667 -0.43473988 -1.56488975
H -4.38615522 1.59293014 -2.07005441
C -3.21870285 -1.70365524 -0.35680029
C -4.45803479 -1.61980051 -0.94934135
H -5.85484808 -0.38780999 -2.02570814
H -2.89498002 -2.62071641 0.11973020
H -5.11810034 -2.47749971 -0.94085901
22
Properties=species:S:1:pos:R:3 species_id=41-TS rxn=41 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-1281.418228 energy_b2gp_plyp_d4=-1282.360525 energy_b2plyp_d4=-1282.541731 energy_b3lyp_d4=-1283.211881 energy_b3pw91_d4=-1282.929896 energy_b97_d3_op=-1282.866547 energy_b97m_v=-1282.894477 energy_blyp_d4=-1283.017926 energy_cam_b3lyp_d4=-1282.92281 energy_hf_d4=-1279.067591 energy_kappapr2scan50_d4=-1282.384635 energy_lc_omegapbe08_d3_bj=-1282.513488 energy_lrc_omegapbe_d3_bj=-1282.433477 energy_lrc_omegapbeh_d3=-1282.408759 energy_m05_2x_d3=-1283.065169 energy_m06_d4=-1282.74155 energy_m06_2x_d3=-1282.896472 energy_m06_hf_d3=-1283.090675 energy_m06_l_d4=-1283.022694 energy_mn15_d3=-1282.761593 energy_mpw2plyp_d4=-1282.555249 energy_o3lyp_d4=-1282.999883 energy_olyp_d3_bj=-1283.140205 energy_pbe_d4=-1282.255495 energy_pbe0_d3_op=-1282.332677 energy_pbe0_dh_d3_bj=-1282.343763 energy_pbe_qidh_d3_bj=-1282.116946 energy_pr2scan50_d4=-1282.453421 energy_pr2scan69_d4=-1282.239583 energy_pb6b95_d3_bj=-1284.352985 energy_pw91_d4=-1282.971831 energy_pwpb95_d4=-1282.731735 energy_r2scan_d4=-1282.837044 energy_r2scan0_d4=-1282.773124 energy_r2scan50_d4=-1282.720623 energy_r2scanh_d4=-1282.809984 energy_rev_dsd_pbep86_d4=-1281.690197 energy_tpss_d4=-1283.252788 energy_tpssh_d4=-1283.190562 energy_omegab97m_2_v=-1283.470986 energy_omegab97m_v=-1282.858638 energy_omegab97x_d4=-1282.955964 energy_omegab97x_2_d3_bj=-1281.153951 energy_omegab97x_v=-1282.825894 energy_omegam06_d3=-1282.96651 energy_omegar2scan_d4=-1282.768084 energy_x3lyp_d4=-1282.902367 pbc="F F F"
C 0.98828235 0.68268708 -0.39858503
C 1.88215936 -0.14786121 0.37692626
C 3.21396074 0.13512222 0.54890693
Cl 2.94211446 1.55683975 2.32758217
H 1.41105262 1.56502806 -0.86366012
H 1.46669698 -0.98892846 0.91811540
H 3.85521200 -0.56704116 1.05971924
H 3.69861626 0.87644914 -0.07159844
C -0.34105014 0.41311131 -0.55356975
C -1.09301655 -0.67045931 -0.02366439
S -1.37738420 1.46157191 -1.51082169
H -0.65974533 -1.43606092 0.60218623
C -2.77228943 0.46621944 -1.20314043
C -4.05986191 0.67292924 -1.66379086
C -2.45097403 -0.64276977 -0.38492958
C -5.04473939 -0.23606827 -1.30688256
H -4.29780886 1.52427917 -2.28801184
C -3.46995371 -1.54795725 -0.03818918
C -4.74969829 -1.33888887 -0.49905108
H -6.05710198 -0.08731538 -1.65937420
H -3.23907082 -2.40014932 0.58857702
H -5.53764013 -2.03192039 -0.23487911
17
Properties=species:S:1:pos:R:3 species_id=42-P1 rxn=42 role=P1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-508.7736129 energy_b2gp_plyp_d4=-509.1425857 energy_b2plyp_d4=-509.236575 energy_b3lyp_d4=-509.6133961 energy_b3pw91_d4=-509.4107104 energy_b97_d3_op=-509.4144605 energy_b97m_v=-509.5072383 energy_blyp_d4=-509.4862128 energy_cam_b3lyp_d4=-509.3800421 energy_hf_d4=-506.6988737 energy_kappapr2scan50_d4=-509.1376376 energy_lc_omegapbe08_d3_bj=-509.2450819 energy_lrc_omegapbe_d3_bj=-509.1751966 energy_lrc_omegapbeh_d3=-509.0977361 energy_m05_2x_d3=-509.52684 energy_m06_d4=-509.2738157 energy_m06_2x_d3=-509.3821847 energy_m06_hf_d3=-509.4991536 energy_m06_l_d4=-509.5065771 energy_mn15_d3=-509.2771513 energy_mpw2plyp_d4=-509.2266382 energy_o3lyp_d4=-509.42401 energy_olyp_d3_bj=-509.5103521 energy_pbe_d4=-509.0238498 energy_pbe0_d3_op=-509.0205678 energy_pbe0_dh_d3_bj=-509.0426959 energy_pbe_qidh_d3_bj=-508.9694228 energy_pr2scan50_d4=-509.1508938 energy_pr2scan69_d4=-509.075524 energy_pb6b95_d3_bj=-510.1973617 energy_pw91_d4=-509.4388036 energy_pwpb95_d4=-509.27095 energy_r2scan_d4=-509.3283016 energy_r2scan0_d4=-509.2527434 energy_r2scan50_d4=-509.1860043 energy_r2scanh_d4=-509.2968896 energy_rev_dsd_pbep86_d4=-508.7474332 energy_tpss_d4=-509.6685496 energy_tpssh_d4=-509.6069017 energy_omegab97m_2_v=-509.8164888 energy_omegab97m_v=-509.40081 energy_omegab97x_d4=-509.4451028 energy_omegab97x_2_d3_bj=-508.5406136 energy_omegab97x_v=-509.415887 energy_omegam06_d3=-509.4455392 energy_omegar2scan_d4=-509.3178119 energy_x3lyp_d4=-509.3973702 pbc="F F F"
O -2.42144708 -1.72878519 0.91306666
C -1.78279396 -0.77307869 0.54658640
N -2.25928922 0.50885963 0.52126815
N -0.49049840 -0.92363360 0.06370238
N 0.38790167 0.16467508 -0.03272000
C 1.60983233 -0.16940616 -0.75405770
C 2.40391354 -1.20819896 -0.05688094
C -0.16070682 1.40617067 -0.13960752
C -1.52353572 1.65659156 0.17361138
O -2.05991842 2.74888186 0.16299161
H -3.21900641 0.64218926 0.79650245
H -0.03499220 -1.75368521 0.41394392
H 2.17766838 0.76567517 -0.82780395
H 1.36163363 -0.48109019 -1.77550769
H 3.00521866 -1.90468843 -0.62212096
H 2.51280587 -1.17067566 1.01933780
H 0.49321416 2.22009888 -0.40221199
11
Properties=species:S:1:pos:R:3 species_id=42-R1 rxn=42 role=R1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-430.2665482 energy_b2gp_plyp_d4=-430.5716965 energy_b2plyp_d4=-430.6518946 energy_b3lyp_d4=-430.9500052 energy_b3pw91_d4=-430.7777514 energy_b97_d3_op=-430.7871231 energy_b97m_v=-430.8549249 energy_blyp_d4=-430.8741929 energy_cam_b3lyp_d4=-430.7693041 energy_hf_d4=-428.591949 energy_kappapr2scan50_d4=-430.5576316 energy_lc_omegapbe08_d3_bj=-430.6351745 energy_lrc_omegapbe_d3_bj=-430.5869494 energy_lrc_omegapbeh_d3=-430.5205439 energy_m05_2x_d3=-430.881337 energy_m06_d4=-430.6829083 energy_m06_2x_d3=-430.7648372 energy_m06_hf_d3=-430.8423847 energy_m06_l_d4=-430.8702434 energy_mn15_d3=-430.6780406 energy_mpw2plyp_d4=-430.643009 energy_o3lyp_d4=-430.8005026 energy_olyp_d3_bj=-430.8739451 energy_pbe_d4=-430.4814136 energy_pbe0_d3_op=-430.4646142 energy_pbe0_dh_d3_bj=-430.4736553 energy_pbe_qidh_d3_bj=-430.4155021 energy_pr2scan50_d4=-430.5678283 energy_pr2scan69_d4=-430.5031182 energy_pb6b95_d3_bj=-431.4439055 energy_pw91_d4=-430.8218989 energy_pwpb95_d4=-430.6797864 energy_r2scan_d4=-430.7255622 energy_r2scan0_d4=-430.6547148 energy_r2scan50_d4=-430.5921016 energy_r2scanh_d4=-430.6961129 energy_rev_dsd_pbep86_d4=-430.2408843 energy_tpss_d4=-431.0002047 energy_tpssh_d4=-430.9447381 energy_omegab97m_2_v=-431.1261416 energy_omegab97m_v=-430.7963583 energy_omegab97x_d4=-430.8138655 energy_omegab97x_2_d3_bj=-430.0929823 energy_omegab97x_v=-430.787272 energy_omegam06_d3=-430.822956 energy_omegar2scan_d4=-430.7046476 energy_x3lyp_d4=-430.7792905 pbc="F F F"
C 0.40991926 0.33256684 -1.38310048
N 0.90350036 -0.95050103 -1.02551087
N 0.93059174 -1.05137677 0.30837245
C -0.04099766 -0.52105025 1.17592132
N -0.91474883 0.35006802 0.57251271
C -0.66876385 0.95703873 -0.66911645
O -0.09433526 -0.86327002 2.32608958
O -1.27780334 1.94380481 -1.02148639
H 0.95623882 0.88965636 -2.13087949
H 1.39936263 -1.86721024 0.67636166
H -1.60296286 0.78027455 1.17083596
17
Properties=species:S:1:pos:R:3 species_id=42-TS rxn=42 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-508.7275 energy_b2gp_plyp_d4=-509.0952558 energy_b2plyp_d4=-509.1929232 energy_b3lyp_d4=-509.5737532 energy_b3pw91_d4=-509.3683126 energy_b97_d3_op=-509.3743326 energy_b97m_v=-509.4681423 energy_blyp_d4=-509.4550098 energy_cam_b3lyp_d4=-509.3325463 energy_hf_d4=-506.6525994 energy_kappapr2scan50_d4=-509.0904223 energy_lc_omegapbe08_d3_bj=-509.1884051 energy_lrc_omegapbe_d3_bj=-509.1258529 energy_lrc_omegapbeh_d3=-509.0505751 energy_m05_2x_d3=-509.4788874 energy_m06_d4=-509.2331945 energy_m06_2x_d3=-509.3336628 energy_m06_hf_d3=-509.4406248 energy_m06_l_d4=-509.4724496 energy_mn15_d3=-509.231488 energy_mpw2plyp_d4=-509.1813853 energy_o3lyp_d4=-509.3841733 energy_olyp_d3_bj=-509.4746749 energy_pbe_d4=-508.9871046 energy_pbe0_d3_op=-508.975771 energy_pbe0_dh_d3_bj=-508.9933394 energy_pbe_qidh_d3_bj=-508.9168006 energy_pr2scan50_d4=-509.1042907 energy_pr2scan69_d4=-509.0242938 energy_pb6b95_d3_bj=-510.1540906 energy_pw91_d4=-509.4021111 energy_pwpb95_d4=-509.2254317 energy_r2scan_d4=-509.2908054 energy_r2scan0_d4=-509.2080156 energy_r2scan50_d4=-509.1350137 energy_r2scanh_d4=-509.2563894 energy_rev_dsd_pbep86_d4=-508.6980072 energy_tpss_d4=-509.6346249 energy_tpssh_d4=-509.569234 energy_omegab97m_2_v=-509.7676944 energy_omegab97m_v=-509.3529346 energy_omegab97x_d4=-509.3950188 energy_omegab97x_2_d3_bj=-508.4917047 energy_omegab97x_v=-509.3652173 energy_omegam06_d3=-509.397384 energy_omegar2scan_d4=-509.2694939 energy_x3lyp_d4=-509.3567631 pbc="F F F"
C 1.09062473 1.02250849 0.03753227
N 1.06270385 -0.22831713 0.42039784
N 0.11299358 -0.55779290 1.33012195
C -0.89385073 0.24670616 1.81403378
N -0.85026038 1.52914370 1.31505723
C 0.12982363 2.02813209 0.46082783
O -1.71437487 -0.14437733 2.60591667
O 0.14709757 3.18929365 0.12481172
C -0.58436485 -1.02619566 -1.74425275
C 0.70185067 -1.45799768 -1.23679553
H 1.84954315 1.30629911 -0.67635146
H 0.14708555 -1.49935737 1.67980092
H -1.55071604 2.17080127 1.65376439
H -0.99716002 -1.44345772 -2.65572660
H -1.17404756 -0.27330746 -1.23090023
H 0.77353817 -2.42077652 -0.73345928
H 1.59815056 -1.20825171 -1.79933077
15
Properties=species:S:1:pos:R:3 species_id=43-P1 rxn=43 role=P1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-304.3363363 energy_b2gp_plyp_d4=-304.5711935 energy_b2plyp_d4=-304.6298112 energy_b3lyp_d4=-304.8916086 energy_b3pw91_d4=-304.7708474 energy_b97_d3_op=-304.7690232 energy_b97m_v=-304.8507136 energy_blyp_d4=-304.7705334 energy_cam_b3lyp_d4=-304.718684 energy_hf_d4=-302.9857154 energy_kappapr2scan50_d4=-304.586709 energy_lc_omegapbe08_d3_bj=-304.6686097 energy_lrc_omegapbe_d3_bj=-304.617865 energy_lrc_omegapbeh_d3=-304.5719659 energy_m05_2x_d3=-304.8313296 energy_m06_d4=-304.6473748 energy_m06_2x_d3=-304.7328391 energy_m06_hf_d3=-304.8218751 energy_m06_l_d4=-304.8219484 energy_mn15_d3=-304.6557956 energy_mpw2plyp_d4=-304.6239344 energy_o3lyp_d4=-304.7706435 energy_olyp_d3_bj=-304.8231858 energy_pbe_d4=-304.4922173 energy_pbe0_d3_op=-304.5111196 energy_pbe0_dh_d3_bj=-304.5362392 energy_pbe_qidh_d3_bj=-304.4818946 energy_pr2scan50_d4=-304.5983724 energy_pr2scan69_d4=-304.5489653 energy_pb6b95_d3_bj=-305.2516956 energy_pw91_d4=-304.7576877 energy_pwpb95_d4=-304.6558606 energy_r2scan_d4=-304.6970287 energy_r2scan0_d4=-304.6622429 energy_r2scan50_d4=-304.6327024 energy_r2scanh_d4=-304.6823947 energy_rev_dsd_pbep86_d4=-304.3256042 energy_tpss_d4=-304.9313184 energy_tpssh_d4=-304.8978725 energy_omegab97m_2_v=-305.0155854 energy_omegab97m_v=-304.7305819 energy_omegab97x_d4=-304.7842775 energy_omegab97x_2_d3_bj=-304.1669401 energy_omegab97x_v=-304.7746325 energy_omegam06_d3=-304.7768013 energy_omegar2scan_d4=-304.7053978 energy_x3lyp_d4=-304.7416981 pbc="F F F"
N 2.28245036 -1.74481816 0.97393850
N 1.22653442 -1.30123615 0.78281715
C 1.01083060 -0.00720948 0.01155614
C 0.08393802 -0.31041094 -1.16355903
C -1.32657895 -0.30917916 -0.55570055
C -1.21121772 0.63225697 0.59272648
C 0.21192803 0.94850962 0.90406236
H 1.99136785 0.36815804 -0.28040570
H 0.34534972 -1.24100817 -1.66655836
H 0.18227504 0.50014479 -1.88900326
H -1.59463326 -1.31744388 -0.21167573
H -2.09303296 -0.01764393 -1.27885684
H -2.04765185 0.98740143 1.17643471
H 0.47041611 1.98391200 0.64313412
H 0.46772459 0.82876701 1.96109002
15
Properties=species:S:1:pos:R:3 species_id=43-R1 rxn=43 role=R1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-304.3025092 energy_b2gp_plyp_d4=-304.5342384 energy_b2plyp_d4=-304.5926649 energy_b3lyp_d4=-304.8549412 energy_b3pw91_d4=-304.7408363 energy_b97_d3_op=-304.7373218 energy_b97m_v=-304.8186866 energy_blyp_d4=-304.7336161 energy_cam_b3lyp_d4=-304.6833385 energy_hf_d4=-302.9460591 energy_kappapr2scan50_d4=-304.5533128 energy_lc_omegapbe08_d3_bj=-304.6409393 energy_lrc_omegapbe_d3_bj=-304.5897358 energy_lrc_omegapbeh_d3=-304.5436654 energy_m05_2x_d3=-304.7968629 energy_m06_d4=-304.6152771 energy_m06_2x_d3=-304.6975482 energy_m06_hf_d3=-304.7869123 energy_m06_l_d4=-304.7889286 energy_mn15_d3=-304.6305338 energy_mpw2plyp_d4=-304.5868962 energy_o3lyp_d4=-304.7390196 energy_olyp_d3_bj=-304.7980478 energy_pbe_d4=-304.4646659 energy_pbe0_d3_op=-304.4817927 energy_pbe0_dh_d3_bj=-304.5086179 energy_pbe_qidh_d3_bj=-304.4523732 energy_pr2scan50_d4=-304.5649699 energy_pr2scan69_d4=-304.5142728 energy_pb6b95_d3_bj=-305.2229865 energy_pw91_d4=-304.7292965 energy_pwpb95_d4=-304.6262948 energy_r2scan_d4=-304.6656599 energy_r2scan0_d4=-304.6316746 energy_r2scan50_d4=-304.6038261 energy_r2scanh_d4=-304.6512243 energy_rev_dsd_pbep86_d4=-304.2891281 energy_tpss_d4=-304.9026066 energy_tpssh_d4=-304.8689 energy_omegab97m_2_v=-304.9846138 energy_omegab97m_v=-304.6982364 energy_omegab97x_d4=-304.7497701 energy_omegab97x_2_d3_bj=-304.1303444 energy_omegab97x_v=-304.7439007 energy_omegam06_d3=-304.7375047 energy_omegar2scan_d4=-304.6741165 energy_x3lyp_d4=-304.7050591 pbc="F F F"
C -0.59397587 0.41136095 -1.07866237
C -0.13782148 -0.99926349 -0.65633691
N 1.34039998 -0.85960060 -0.81942556
N 1.76968218 -0.48486473 0.33976310
C 0.05890655 1.29630633 0.01665179
C 0.66288169 0.26227594 0.97980815
C -0.33250913 -0.92276186 0.86774602
H -1.68544839 0.46656228 -1.05038075
H -0.25627947 0.65772537 -2.08248709
H -0.56803409 -1.83002749 -1.20753033
H -0.67699601 1.90902859 0.53833851
H 0.82670263 1.95674860 -0.38236814
H 0.93584492 0.61015261 1.97040600
H 0.01055601 -1.80237941 1.40718052
H -1.35391050 -0.67126108 1.15729905
15
Properties=species:S:1:pos:R:3 species_id=43-TS rxn=43 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-304.2905239 energy_b2gp_plyp_d4=-304.5221561 energy_b2plyp_d4=-304.582138 energy_b3lyp_d4=-304.8445648 energy_b3pw91_d4=-304.727829 energy_b97_d3_op=-304.7254308 energy_b97m_v=-304.8069394 energy_blyp_d4=-304.7278221 energy_cam_b3lyp_d4=-304.6694382 energy_hf_d4=-302.9199493 energy_kappapr2scan50_d4=-304.5389452 energy_lc_omegapbe08_d3_bj=-304.6201115 energy_lrc_omegapbe_d3_bj=-304.5740035 energy_lrc_omegapbeh_d3=-304.5278526 energy_m05_2x_d3=-304.7850251 energy_m06_d4=-304.6020502 energy_m06_2x_d3=-304.6840741 energy_m06_hf_d3=-304.7742786 energy_m06_l_d4=-304.7784186 energy_mn15_d3=-304.6152016 energy_mpw2plyp_d4=-304.5752431 energy_o3lyp_d4=-304.7260879 energy_olyp_d3_bj=-304.7860518 energy_pbe_d4=-304.4550543 energy_pbe0_d3_op=-304.4672386 energy_pbe0_dh_d3_bj=-304.4917441 energy_pbe_qidh_d3_bj=-304.4356645 energy_pr2scan50_d4=-304.5506398 energy_pr2scan69_d4=-304.4983046 energy_pb6b95_d3_bj=-305.2098033 energy_pw91_d4=-304.7200425 energy_pwpb95_d4=-304.6129328 energy_r2scan_d4=-304.6555919 energy_r2scan0_d4=-304.6167384 energy_r2scan50_d4=-304.5838837 energy_r2scanh_d4=-304.6392419 energy_rev_dsd_pbep86_d4=-304.2753525 energy_tpss_d4=-304.8939148 energy_tpssh_d4=-304.8580432 energy_omegab97m_2_v=-304.9703707 energy_omegab97m_v=-304.684325 energy_omegab97x_d4=-304.7337278 energy_omegab97x_2_d3_bj=-304.1189755 energy_omegab97x_v=-304.7279919 energy_omegam06_d3=-304.7252058 energy_omegar2scan_d4=-304.6589944 energy_x3lyp_d4=-304.694279 pbc="F F F"
C -0.54444116 0.40479806 -1.08407194
C -0.23876315 -0.99039167 -0.60758823
N 1.63366863 -0.69128075 -0.74062223
N 1.84739285 -0.40416132 0.43060902
C 0.06286890 1.29566959 0.03490609
C 0.66871468 0.28206917 1.01817698
C -0.30035103 -0.92418758 0.89243672
H -1.63030159 0.53361933 -1.15517682
H -0.11740602 0.60349122 -2.06467239
H -0.50634459 -1.86773700 -1.17996036
H -0.70140897 1.88810095 0.53943427
H 0.82132142 1.97649118 -0.34738796
H 0.87894691 0.64385252 2.01944235
H 0.07004751 -1.81205951 1.39971515
H -1.30624439 -0.68519718 1.24660533
2
Properties=species:S:1:pos:R:3 species_id=44-P1 rxn=44 role=P1 multiplicity=singlet spin_multiplicity=1 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-109.4211586 energy_b2gp_plyp_d4=-109.4952955 energy_b2plyp_d4=-109.5152575 energy_b3lyp_d4=-109.5796756 energy_b3pw91_d4=-109.5301255 energy_b97_d3_op=-109.5379622 energy_b97m_v=-109.5558303 energy_blyp_d4=-109.5681987 energy_cam_b3lyp_d4=-109.5356215 energy_hf_d4=-108.9957312 energy_kappapr2scan50_d4=-109.4846119 energy_lc_omegapbe08_d3_bj=-109.4927432 energy_lrc_omegapbe_d3_bj=-109.4851593 energy_lrc_omegapbeh_d3=-109.4653141 energy_m05_2x_d3=-109.5691138 energy_m06_d4=-109.5133044 energy_m06_2x_d3=-109.5426361 energy_m06_hf_d3=-109.5660002 energy_m06_l_d4=-109.5625937 energy_mn15_d3=-109.5083555 energy_mpw2plyp_d4=-109.5111481 energy_o3lyp_d4=-109.5434494 energy_olyp_d3_bj=-109.5574067 energy_pbe_d4=-109.457889 energy_pbe0_d3_op=-109.451514 energy_pbe0_dh_d3_bj=-109.4532527 energy_pbe_qidh_d3_bj=-109.4455011 energy_pr2scan50_d4=-109.4855974 energy_pr2scan69_d4=-109.4746327 energy_pb6b95_d3_bj=-109.7084571 energy_pw91_d4=-109.5425974 energy_pwpb95_d4=-109.5210051 energy_r2scan_d4=-109.5174908 energy_r2scan0_d4=-109.4972764 energy_r2scan50_d4=-109.4783017 energy_r2scanh_d4=-109.5092515 energy_rev_dsd_pbep86_d4=-109.4130912 energy_tpss_d4=-109.5912483 energy_tpssh_d4=-109.5760455 energy_omegab97m_2_v=-109.6404168 energy_omegab97m_v=-109.5545722 energy_omegab97x_d4=-109.5486109 energy_omegab97x_2_d3_bj=-109.3836788 energy_omegab97x_v=-109.5430622 energy_omegam06_d3=-109.5608502 energy_omegar2scan_d4=-109.5114106 energy_x3lyp_d4=-109.5374263 pbc="F F F"
N -0.94641445 -1.35181313 -2.45841169
N -1.45295895 -2.23436831 -2.84310171
13
Properties=species:S:1:pos:R:3 species_id=44-P2 rxn=44 role=P2 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-194.9423133 energy_b2gp_plyp_d4=-195.10312 energy_b2plyp_d4=-195.1406888 energy_b3lyp_d4=-195.3347323 energy_b3pw91_d4=-195.2609511 energy_b97_d3_op=-195.2507462 energy_b97m_v=-195.3171411 energy_blyp_d4=-195.224071 energy_cam_b3lyp_d4=-195.2048173 energy_hf_d4=-194.0282814 energy_kappapr2scan50_d4=-195.1280383 energy_lc_omegapbe08_d3_bj=-195.1959843 energy_lrc_omegapbe_d3_bj=-195.1512112 energy_lrc_omegapbeh_d3=-195.1229202 energy_m05_2x_d3=-195.2855262 energy_m06_d4=-195.1589626 energy_m06_2x_d3=-195.2145447 energy_m06_hf_d3=-195.2750816 energy_m06_l_d4=-195.2856661 energy_mn15_d3=-195.1651388 energy_mpw2plyp_d4=-195.1382912 energy_o3lyp_d4=-195.2516553 energy_olyp_d3_bj=-195.2800198 energy_pbe_d4=-195.0490428 energy_pbe0_d3_op=-195.0778015 energy_pbe0_dh_d3_bj=-195.1013841 energy_pbe_qidh_d3_bj=-195.0596967 energy_pr2scan50_d4=-195.1382691 energy_pr2scan69_d4=-195.1028954 energy_pb6b95_d3_bj=-195.5656442 energy_pw91_d4=-195.2298584 energy_pwpb95_d4=-195.1590471 energy_r2scan_d4=-195.2000862 energy_r2scan0_d4=-195.186983 energy_r2scan50_d4=-195.1770759 energy_r2scanh_d4=-195.1944004 energy_rev_dsd_pbep86_d4=-194.9408905 energy_tpss_d4=-195.359603 energy_tpssh_d4=-195.3423289 energy_omegab97m_2_v=-195.3997508 energy_omegab97m_v=-195.1994137 energy_omegab97x_d4=-195.2582744 energy_omegab97x_2_d3_bj=-194.8111555 energy_omegab97x_v=-195.2518513 energy_omegam06_d3=-195.2418116 energy_omegar2scan_d4=-195.2154731 energy_x3lyp_d4=-195.2265327 pbc="F F F"
C 0.12318278 -0.67481117 -1.04881249
C -1.06132647 0.13152180 -0.63797044
C -0.58863240 0.91567441 0.60489279
C 0.63296520 0.19520805 1.06379383
C 1.15701400 -0.73432917 0.02319335
H 0.17014142 -1.25143731 -1.96186974
H -1.42475237 0.78635386 -1.43507152
H -1.90708981 -0.52090693 -0.37708730
H -1.35832211 0.97987014 1.37929940
H -0.35091660 1.95392262 0.33181973
H 1.14831544 0.41469766 1.98825370
H 1.30386453 -1.75668661 0.41238366
H 2.15555541 -0.43907436 -0.34282496
15
Properties=species:S:1:pos:R:3 species_id=44-TS rxn=44 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-304.3336087 energy_b2gp_plyp_d4=-304.5680777 energy_b2plyp_d4=-304.6277897 energy_b3lyp_d4=-304.8903139 energy_b3pw91_d4=-304.7683663 energy_b97_d3_op=-304.7674638 energy_b97m_v=-304.8489368 energy_blyp_d4=-304.7723838 energy_cam_b3lyp_d4=-304.7147233 energy_hf_d4=-302.9775411 energy_kappapr2scan50_d4=-304.5836275 energy_lc_omegapbe08_d3_bj=-304.6608946 energy_lrc_omegapbe_d3_bj=-304.613279 energy_lrc_omegapbeh_d3=-304.5677591 energy_m05_2x_d3=-304.8275131 energy_m06_d4=-304.6483801 energy_m06_2x_d3=-304.7295711 energy_m06_hf_d3=-304.8097853 energy_m06_l_d4=-304.8248944 energy_mn15_d3=-304.6522444 energy_mpw2plyp_d4=-304.6212097 energy_o3lyp_d4=-304.7683758 energy_olyp_d3_bj=-304.8215231 energy_pbe_d4=-304.4919316 energy_pbe0_d3_op=-304.5076218 energy_pbe0_dh_d3_bj=-304.531075 energy_pbe_qidh_d3_bj=-304.4764526 energy_pr2scan50_d4=-304.5951024 energy_pr2scan69_d4=-304.5444865 energy_pb6b95_d3_bj=-305.2492836 energy_pw91_d4=-304.7575403 energy_pwpb95_d4=-304.6528572 energy_r2scan_d4=-304.6970152 energy_r2scan0_d4=-304.6591669 energy_r2scan50_d4=-304.6266398 energy_r2scanh_d4=-304.6811557 energy_rev_dsd_pbep86_d4=-304.3217475 energy_tpss_d4=-304.9321433 energy_tpssh_d4=-304.8972209 energy_omegab97m_2_v=-305.0118667 energy_omegab97m_v=-304.7274172 energy_omegab97x_d4=-304.7797269 energy_omegab97x_2_d3_bj=-304.1643966 energy_omegab97x_v=-304.7697613 energy_omegam06_d3=-304.7739564 energy_omegar2scan_d4=-304.70158 energy_x3lyp_d4=-304.7400648 pbc="F F F"
C -1.28838584 0.19527263 -0.58902701
C -0.11981083 1.06346242 -0.91104309
N 0.62938911 0.94013303 2.55049180
N 0.28238214 -0.07236276 2.18381987
C -0.64975616 -1.08728077 -0.02939833
C 0.67253602 -0.62785749 0.53014924
C 1.13656742 0.54867026 -0.29333666
H -1.93329934 0.00288074 -1.45046074
H -1.92826684 0.66418822 0.17197180
H -0.18929263 2.00458215 -1.43649686
H -0.46357904 -1.80039246 -0.83826563
H -1.26113842 -1.59229653 0.71907969
H 1.40049513 -1.39400332 0.77641362
H 1.86660973 0.21534095 -1.04579071
H 1.65804853 1.29530194 0.31809000
24
Properties=species:S:1:pos:R:3 species_id=45-P1 rxn=45 role=P1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-422.1063057 energy_b2gp_plyp_d4=-422.4321328 energy_b2plyp_d4=-422.5150627 energy_b3lyp_d4=-422.8991589 energy_b3pw91_d4=-422.7266659 energy_b97_d3_op=-422.7224225 energy_b97m_v=-422.8431001 energy_blyp_d4=-422.7095411 energy_cam_b3lyp_d4=-422.6401094 energy_hf_d4=-420.161262 energy_kappapr2scan50_d4=-422.4594016 energy_lc_omegapbe08_d3_bj=-422.5773469 energy_lrc_omegapbe_d3_bj=-422.5008854 energy_lrc_omegapbeh_d3=-422.4401518 energy_m05_2x_d3=-422.8029846 energy_m06_d4=-422.5464952 energy_m06_2x_d3=-422.6622297 energy_m06_hf_d3=-422.7855736 energy_m06_l_d4=-422.7996988 energy_mn15_d3=-422.5630176 energy_mpw2plyp_d4=-422.5063719 energy_o3lyp_d4=-422.7127253 energy_olyp_d3_bj=-422.7917251 energy_pbe_d4=-422.3170755 energy_pbe0_d3_op=-422.3488903 energy_pbe0_dh_d3_bj=-422.3917355 energy_pbe_qidh_d3_bj=-422.3103146 energy_pr2scan50_d4=-422.4762857 energy_pr2scan69_d4=-422.4073661 energy_pb6b95_d3_bj=-423.3921986 energy_pw91_d4=-422.6939299 energy_pwpb95_d4=-422.5506695 energy_r2scan_d4=-422.6108944 energy_r2scan0_d4=-422.5637658 energy_r2scan50_d4=-422.5242992 energy_r2scanh_d4=-422.5909823 energy_rev_dsd_pbep86_d4=-422.0872519 energy_tpss_d4=-422.9482135 energy_tpssh_d4=-422.9019489 energy_omegab97m_2_v=-423.0594597 energy_omegab97m_v=-422.6446657 energy_omegab97x_d4=-422.7373533 energy_omegab97x_2_d3_bj=-421.8424316 energy_omegab97x_v=-422.7224128 energy_omegam06_d3=-422.7235025 energy_omegar2scan_d4=-422.6276822 energy_x3lyp_d4=-422.6805398 pbc="F F F"
C -0.85901737 0.00465565 -0.92048097
N -1.88180316 1.03372924 -1.52197499
N -2.10681420 1.12829159 -2.65108010
C 0.84613417 0.05459403 0.99335806
C -0.06237276 0.74087467 0.16232385
C -0.23187577 2.09764480 0.30298750
C 1.19455210 -1.40097424 0.94017798
C 1.58505276 0.80503593 2.06518320
C -1.79854655 -1.05848124 -0.35412071
C 0.02131444 -0.49340837 -2.05883087
H -0.93002017 2.65165462 -0.30378184
H 0.32715098 2.66018825 1.03506924
H 0.91057061 -1.89010340 1.87906300
H 0.74174583 -1.95942980 0.12919685
H 2.28011025 -1.51673965 0.85370558
H 0.90342465 1.32137180 2.74623453
H 2.19612526 0.12624777 2.65982420
H 2.25193785 1.56321995 1.64265833
H -1.25317000 -1.84977733 0.15350912
H -2.38310239 -1.50707032 -1.15886312
H -2.48313767 -0.60479687 0.36285279
H -0.58536819 -0.96318694 -2.83322364
H 0.56282208 0.34059987 -2.50587376
H 0.75217714 -1.21685501 -1.70549154
24
Properties=species:S:1:pos:R:3 species_id=45-R1 rxn=45 role=R1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-422.0867381 energy_b2gp_plyp_d4=-422.4130496 energy_b2plyp_d4=-422.4947861 energy_b3lyp_d4=-422.8789341 energy_b3pw91_d4=-422.7115275 energy_b97_d3_op=-422.7051996 energy_b97m_v=-422.8250117 energy_blyp_d4=-422.6868187 energy_cam_b3lyp_d4=-422.6223874 energy_hf_d4=-420.1419496 energy_kappapr2scan50_d4=-422.4427839 energy_lc_omegapbe08_d3_bj=-422.5661848 energy_lrc_omegapbe_d3_bj=-422.4878861 energy_lrc_omegapbeh_d3=-422.4275512 energy_m05_2x_d3=-422.7841032 energy_m06_d4=-422.5274677 energy_m06_2x_d3=-422.6427444 energy_m06_hf_d3=-422.7730663 energy_m06_l_d4=-422.7755389 energy_mn15_d3=-422.5476672 energy_mpw2plyp_d4=-422.4864252 energy_o3lyp_d4=-422.6987693 energy_olyp_d3_bj=-422.7765609 energy_pbe_d4=-422.3010333 energy_pbe0_d3_op=-422.3345142 energy_pbe0_dh_d3_bj=-422.3785951 energy_pbe_qidh_d3_bj=-422.2969911 energy_pr2scan50_d4=-422.4596837 energy_pr2scan69_d4=-422.3922733 energy_pb6b95_d3_bj=-423.3734173 energy_pw91_d4=-422.6772113 energy_pwpb95_d4=-422.5326701 energy_r2scan_d4=-422.5930396 energy_r2scan0_d4=-422.547973 energy_r2scan50_d4=-422.5107978 energy_r2scanh_d4=-422.5739108 energy_rev_dsd_pbep86_d4=-422.0697397 energy_tpss_d4=-422.9294205 energy_tpssh_d4=-422.8843319 energy_omegab97m_2_v=-423.0431826 energy_omegab97m_v=-422.627949 energy_omegab97x_d4=-422.7197512 energy_omegab97x_2_d3_bj=-421.8231209 energy_omegab97x_v=-422.7082581 energy_omegam06_d3=-422.7012688 energy_omegar2scan_d4=-422.6115676 energy_x3lyp_d4=-422.6604294 pbc="F F F"
C -0.47888208 -0.22750480 -1.17759042
N -1.10928860 1.08652308 -0.86326717
N -1.34101926 1.09626310 0.39537670
C -0.06875797 0.71539600 1.07306369
C 0.40011051 -0.35701439 0.07671046
C 1.37505786 -1.22653875 0.26330023
C -0.38089682 0.17686766 2.45819867
C 0.91388449 1.88543709 1.13334638
C -1.51417788 -1.35055498 -1.24899338
C 0.30632005 -0.10925863 -2.47203304
H 1.65622110 -1.93800241 -0.50416675
H 1.93320697 -1.26357518 1.19138919
H 0.53029945 -0.19162081 2.93244880
H -0.79773055 0.96723476 3.08374142
H -1.09875826 -0.64074635 2.40165808
H 0.50911432 2.68306426 1.75822458
H 1.85993442 1.55026685 1.56165113
H 1.10354246 2.28291403 0.13682793
H -1.01062019 -2.30667887 -1.40080913
H -2.09189008 -1.40315388 -0.32676390
H -2.19753986 -1.17803019 -2.08192192
H -0.37074883 0.07580265 -3.30692969
H 1.02393060 0.70852685 -2.41476250
H 0.84868814 -1.03561709 -2.66870036
24
Properties=species:S:1:pos:R:3 species_id=45-TS rxn=45 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-422.0683913 energy_b2gp_plyp_d4=-422.3952807 energy_b2plyp_d4=-422.4791218 energy_b3lyp_d4=-422.8641824 energy_b3pw91_d4=-422.693804 energy_b97_d3_op=-422.6888038 energy_b97m_v=-422.8088736 energy_blyp_d4=-422.6779404 energy_cam_b3lyp_d4=-422.6030189 energy_hf_d4=-420.1098157 energy_kappapr2scan50_d4=-422.4227289 energy_lc_omegapbe08_d3_bj=-422.539117 energy_lrc_omegapbe_d3_bj=-422.4668074 energy_lrc_omegapbeh_d3=-422.4060901 energy_m05_2x_d3=-422.7665281 energy_m06_d4=-422.5101116 energy_m06_2x_d3=-422.623937 energy_m06_hf_d3=-422.7527735 energy_m06_l_d4=-422.7624212 energy_mn15_d3=-422.5272006 energy_mpw2plyp_d4=-422.4694146 energy_o3lyp_d4=-422.6818314 energy_olyp_d3_bj=-422.7620991 energy_pbe_d4=-422.2876931 energy_pbe0_d3_op=-422.3148989 energy_pbe0_dh_d3_bj=-422.3560359 energy_pbe_qidh_d3_bj=-422.2739998 energy_pr2scan50_d4=-422.4396594 energy_pr2scan69_d4=-422.3700429 energy_pb6b95_d3_bj=-423.3559182 energy_pw91_d4=-422.6642513 energy_pwpb95_d4=-422.5143582 energy_r2scan_d4=-422.5784199 energy_r2scan0_d4=-422.5274862 energy_r2scan50_d4=-422.484506 energy_r2scanh_d4=-422.5569516 energy_rev_dsd_pbep86_d4=-422.0506251 energy_tpss_d4=-422.9172925 energy_tpssh_d4=-422.8694671 energy_omegab97m_2_v=-423.0227195 energy_omegab97m_v=-422.6081397 energy_omegab97x_d4=-422.6982338 energy_omegab97x_2_d3_bj=-421.8058085 energy_omegab97x_v=-422.686279 energy_omegam06_d3=-422.6833936 energy_omegar2scan_d4=-422.590599 energy_x3lyp_d4=-422.6451386 pbc="F F F"
C -0.49097573 -0.22840122 -1.16198112
N -1.22316501 1.05323728 -0.88053563
N -1.62914504 1.11222914 0.25299638
C 0.07694309 0.66235846 1.15580652
C 0.37010706 -0.36932099 0.11251220
C 1.27422120 -1.32318963 0.27481722
C -0.32625107 0.18060532 2.50974548
C 0.89515729 1.91324562 1.07934767
C -1.47129938 -1.39162322 -1.28475790
C 0.33356523 -0.04850853 -2.42521040
H 1.47502827 -2.05540528 -0.49870065
H 1.85202632 -1.41092800 1.18705384
H 0.53079060 -0.27471553 3.02023347
H -0.68301704 1.00671618 3.12527689
H -1.10985706 -0.57329910 2.43639804
H 0.50222146 2.68218180 1.74540032
H 1.92867847 1.69572867 1.37421348
H 0.91758226 2.30375688 0.06076611
H -0.92789819 -2.32820650 -1.41892005
H -2.08476125 -1.47120540 -0.38776324
H -2.12435948 -1.24136340 -2.14613613
H -0.32305320 0.11849134 -3.28021100
H 1.00508026 0.80454120 -2.32955317
H 0.93197892 -0.94003007 -2.61747833
22
Properties=species:S:1:pos:R:3 species_id=46-P2 rxn=46 role=P2 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-312.7329954 energy_b2gp_plyp_d4=-312.9860169 energy_b2plyp_d4=-313.0476813 energy_b3lyp_d4=-313.3648524 energy_b3pw91_d4=-313.2393304 energy_b97_d3_op=-313.2270663 energy_b97m_v=-313.3339115 energy_blyp_d4=-313.1842819 energy_cam_b3lyp_d4=-313.1494203 energy_hf_d4=-311.2303556 energy_kappapr2scan50_d4=-313.0231931 energy_lc_omegapbe08_d3_bj=-313.1284453 energy_lrc_omegapbe_d3_bj=-313.056748 energy_lrc_omegapbeh_d3=-313.0134878 energy_m05_2x_d3=-313.2815495 energy_m06_d4=-313.0785641 energy_m06_2x_d3=-313.1658783 energy_m06_hf_d3=-313.2653488 energy_m06_l_d4=-313.2841983 energy_mn15_d3=-313.0930886 energy_mpw2plyp_d4=-313.043013 energy_o3lyp_d4=-313.2186424 energy_olyp_d3_bj=-313.2711632 energy_pbe_d4=-312.8955885 energy_pbe0_d3_op=-312.9385989 energy_pbe0_dh_d3_bj=-312.9794644 energy_pbe_qidh_d3_bj=-312.9108061 energy_pr2scan50_d4=-313.0388043 energy_pr2scan69_d4=-312.9836129 energy_pb6b95_d3_bj=-313.7293482 energy_pw91_d4=-313.1879298 energy_pwpb95_d4=-313.075746 energy_r2scan_d4=-313.1366788 energy_r2scan0_d4=-313.1124665 energy_r2scan50_d4=-313.093815 energy_r2scanh_d4=-313.1262122 energy_rev_dsd_pbep86_d4=-312.7238856 energy_tpss_d4=-313.3978872 energy_tpssh_d4=-313.3684247 energy_omegab97m_2_v=-313.4649299 energy_omegab97m_v=-313.1355119 energy_omegab97x_d4=-313.235142 energy_omegab97x_2_d3_bj=-312.5077535 energy_omegab97x_v=-313.2225604 energy_omegam06_d3=-313.2104395 energy_omegar2scan_d4=-313.1609311 energy_x3lyp_d4=-313.1881602 pbc="F F F"
C 0.88572535 -0.22595980 0.85909666
C 1.68060830 0.34644140 1.99100160
C 0.11924514 0.61295338 -0.00905396
C -0.91053425 0.09684272 -0.85672907
C -1.66387669 -1.16163148 -0.56176364
C -1.43769486 0.89086533 -2.01093863
C 1.10895799 -1.68356866 0.60644990
C 0.38533829 1.98446652 -0.03032110
H 1.83788333 -0.40995223 2.76343243
H 2.67740649 0.67023525 1.66318999
H 1.19242247 1.20461190 2.45337694
H -1.44038653 -1.95889283 -1.28111430
H -1.47377124 -1.54619137 0.43794515
H -2.73890777 -0.96929693 -0.64654912
H -0.66626946 1.49250086 -2.49202500
H -1.86623349 0.22512735 -2.76378341
H -2.24231492 1.57096698 -1.70114064
H 0.60857864 -2.31607933 1.34980941
H 0.77937699 -1.99855376 -0.38126513
H 2.17822354 -1.90663646 0.68876553
H -0.18798650 2.66318000 -0.64455654
H 1.17421018 2.41856916 0.56617493
24
Properties=species:S:1:pos:R:3 species_id=46-TS rxn=46 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-422.1057192 energy_b2gp_plyp_d4=-422.4314337 energy_b2plyp_d4=-422.5151231 energy_b3lyp_d4=-422.8998181 energy_b3pw91_d4=-422.7263546 energy_b97_d3_op=-422.7230238 energy_b97m_v=-422.8444658 energy_blyp_d4=-422.7122656 energy_cam_b3lyp_d4=-422.6389818 energy_hf_d4=-420.1578455 energy_kappapr2scan50_d4=-422.4587041 energy_lc_omegapbe08_d3_bj=-422.5735863 energy_lrc_omegapbe_d3_bj=-422.4991755 energy_lrc_omegapbeh_d3=-422.4386665 energy_m05_2x_d3=-422.8026575 energy_m06_d4=-422.5475307 energy_m06_2x_d3=-422.6614855 energy_m06_hf_d3=-422.78358 energy_m06_l_d4=-422.8018255 energy_mn15_d3=-422.5614675 energy_mpw2plyp_d4=-422.5060454 energy_o3lyp_d4=-422.7133853 energy_olyp_d3_bj=-422.7923146 energy_pbe_d4=-422.3183336 energy_pbe0_d3_op=-422.3480921 energy_pbe0_dh_d3_bj=-422.3895761 energy_pbe_qidh_d3_bj=-422.3079901 energy_pr2scan50_d4=-422.4755066 energy_pr2scan69_d4=-422.4056781 energy_pb6b95_d3_bj=-423.392025 energy_pw91_d4=-422.6952998 energy_pwpb95_d4=-422.5499009 energy_r2scan_d4=-422.6124258 energy_r2scan0_d4=-422.5632606 energy_r2scan50_d4=-422.5218348 energy_r2scanh_d4=-422.5916949 energy_rev_dsd_pbep86_d4=-422.0858909 energy_tpss_d4=-422.9499778 energy_tpssh_d4=-422.902766 energy_omegab97m_2_v=-423.058269 energy_omegab97m_v=-422.6438028 energy_omegab97x_d4=-422.735793 energy_omegab97x_2_d3_bj=-421.8419125 energy_omegab97x_v=-422.7207147 energy_omegam06_d3=-422.7225145 energy_omegar2scan_d4=-422.6264671 energy_x3lyp_d4=-422.6810106 pbc="F F F"
C -0.82447257 0.05821611 -0.83916564
N -1.60331905 1.31109909 -1.74282139
N -2.68326354 1.20655144 -2.08694403
C 0.92937775 0.06715061 1.00581096
C -0.05691848 0.75747336 0.27125273
C -0.35657205 2.06350383 0.57583834
C 1.22678584 -1.39788632 0.91871248
C 1.76287835 0.79959152 2.01710431
C -1.93659275 -0.83705364 -0.34370466
C 0.03439174 -0.53144133 -1.94062334
H -1.09602529 2.62463676 0.02747621
H 0.13966907 2.57819522 1.38496026
H 1.30729367 -1.81442174 1.92720733
H 0.48400478 -1.98137611 0.38419790
H 2.19710774 -1.57082733 0.43794020
H 1.18061314 1.05537594 2.90958353
H 2.60050410 0.18260924 2.34340322
H 2.16845973 1.73175778 1.61893752
H -1.53272896 -1.68409880 0.21185676
H -2.52463646 -1.22296426 -1.17719920
H -2.60045777 -0.28712257 0.32388842
H -0.59437476 -0.88768512 -2.75816394
H 0.71856245 0.22271183 -2.33059806
H 0.62718111 -1.37251337 -1.58528561
16
Properties=species:S:1:pos:R:3 species_id=47-P2 rxn=47 role=P2 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-309.0960527 energy_b2gp_plyp_d4=-309.3617075 energy_b2plyp_d4=-309.4266429 energy_b3lyp_d4=-309.7166987 energy_b3pw91_d4=-309.5890392 energy_b97_d3_op=-309.5864333 energy_b97m_v=-309.6999397 energy_blyp_d4=-309.5790644 energy_cam_b3lyp_d4=-309.5147312 energy_hf_d4=-307.7208036 energy_kappapr2scan50_d4=-309.3761165 energy_lc_omegapbe08_d3_bj=-309.4500988 energy_lrc_omegapbe_d3_bj=-309.4051319 energy_lrc_omegapbeh_d3=-309.3661579 energy_m05_2x_d3=-309.6519767 energy_m06_d4=-309.4454764 energy_m06_2x_d3=-309.5478434 energy_m06_hf_d3=-309.6452275 energy_m06_l_d4=-309.6448101 energy_mn15_d3=-309.4618744 energy_mpw2plyp_d4=-309.4213397 energy_o3lyp_d4=-309.5896994 energy_olyp_d3_bj=-309.6434398 energy_pbe_d4=-309.2858211 energy_pbe0_d3_op=-309.310803 energy_pbe0_dh_d3_bj=-309.3400628 energy_pbe_qidh_d3_bj=-309.2718147 energy_pr2scan50_d4=-309.3945145 energy_pr2scan69_d4=-309.3296782 energy_pb6b95_d3_bj=-310.0942956 energy_pw91_d4=-309.5654568 energy_pwpb95_d4=-309.4538249 energy_r2scan_d4=-309.5083299 energy_r2scan0_d4=-309.4773748 energy_r2scan50_d4=-309.4522304 energy_r2scanh_d4=-309.495174 energy_rev_dsd_pbep86_d4=-309.0895439 energy_tpss_d4=-309.7579622 energy_tpssh_d4=-309.724454 energy_omegab97m_2_v=-309.8341444 energy_omegab97m_v=-309.5329065 energy_omegab97x_d4=-309.5885773 energy_omegab97x_2_d3_bj=-308.9254443 energy_omegab97x_v=-309.5798097 energy_omegam06_d3=-309.585824 energy_omegar2scan_d4=-309.5039769 energy_x3lyp_d4=-309.5563131 pbc="F F F"
C 1.83377254 -0.59317180 -0.00002088
C 0.47411237 -0.29263228 -0.00000464
C -0.50969187 -1.31188624 -0.00004269
C 0.02496523 1.05394941 0.00005448
C -1.85093197 -0.99852252 -0.00002754
H -0.18873394 -2.34571926 -0.00008584
C -1.32231877 1.34810424 0.00006811
H 0.75394643 1.85491397 0.00009432
C -2.27030216 0.32987041 0.00002697
H -2.58512716 -1.79466126 -0.00005874
H -1.64242936 2.38290005 0.00011379
H -3.32586619 0.56826559 0.00003893
C 3.07730354 0.18096684 -0.00002170
H 3.14875969 0.82368516 -0.88635947
H 3.14933032 0.82281484 0.88689818
H 3.95070030 -0.47423914 -0.00062428
18
Properties=species:S:1:pos:R:3 species_id=47-R1 rxn=47 role=R1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-418.511021 energy_b2gp_plyp_d4=-418.8517484 energy_b2plyp_d4=-418.939209 energy_b3lyp_d4=-419.3005265 energy_b3pw91_d4=-419.1257665 energy_b97_d3_op=-419.1307944 energy_b97m_v=-419.2604783 energy_blyp_d4=-419.1529888 energy_cam_b3lyp_d4=-419.0543827 energy_hf_d4=-416.7008634 energy_kappapr2scan50_d4=-418.8568595 energy_lc_omegapbe08_d3_bj=-418.9457775 energy_lrc_omegapbe_d3_bj=-418.8960451 energy_lrc_omegapbeh_d3=-418.8399164 energy_m05_2x_d3=-419.2230128 energy_m06_d4=-418.9572885 energy_m06_2x_d3=-419.0861581 energy_m06_hf_d3=-419.2075439 energy_m06_l_d4=-419.206574 energy_mn15_d3=-418.9785431 energy_mpw2plyp_d4=-418.9306593 energy_o3lyp_d4=-419.134121 energy_olyp_d3_bj=-419.2137548 energy_pbe_d4=-418.7567132 energy_pbe0_d3_op=-418.7704289 energy_pbe0_dh_d3_bj=-418.8004869 energy_pbe_qidh_d3_bj=-418.7163369 energy_pr2scan50_d4=-418.8774643 energy_pr2scan69_d4=-418.7945783 energy_pb6b95_d3_bj=-419.8063251 energy_pw91_d4=-419.1209618 energy_pwpb95_d4=-418.9741109 energy_r2scan_d4=-419.0325684 energy_r2scan0_d4=-418.9794291 energy_r2scan50_d4=-418.9346204 energy_r2scanh_d4=-419.0102248 energy_rev_dsd_pbep86_d4=-418.4929854 energy_tpss_d4=-419.3559078 energy_tpssh_d4=-419.3059339 energy_omegab97m_2_v=-419.4714307 energy_omegab97m_v=-419.08698 energy_omegab97x_d4=-419.1387941 energy_omegab97x_2_d3_bj=-418.2995924 energy_omegab97x_v=-419.1261687 energy_omegam06_d3=-419.1429606 energy_omegar2scan_d4=-419.0191373 energy_x3lyp_d4=-419.09847 pbc="F F F"
C 1.32926301 0.22897954 -0.00002628
N 2.08305087 -0.92816730 0.00001076
N 3.27627206 -0.98761312 0.00003305
C -0.09978854 0.07423760 0.00001564
C -0.69850975 -1.19912212 -0.00007733
C -0.94022144 1.20048579 0.00016447
C -2.07133322 -1.33111505 -0.00003349
H -0.06558207 -2.07564746 -0.00018772
C -2.31453829 1.05847007 0.00021373
H -0.51217022 2.19398619 0.00025968
C -2.88787913 -0.20568169 0.00011130
H -2.51316640 -2.31938119 -0.00011280
H -2.94401741 1.93914711 0.00033441
H -3.96480168 -0.31446979 0.00014609
C 2.00263140 1.56081614 -0.00004940
H 1.71733193 2.14231278 -0.88038057
H 1.71805158 2.14196378 0.88075434
H 3.08331631 1.43769571 -0.00049386
18
Properties=species:S:1:pos:R:3 species_id=47-TS rxn=47 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-418.4926184 energy_b2gp_plyp_d4=-418.8329966 energy_b2plyp_d4=-418.9207643 energy_b3lyp_d4=-419.2801308 energy_b3pw91_d4=-419.1031912 energy_b97_d3_op=-419.1103065 energy_b97m_v=-419.2397107 energy_blyp_d4=-419.1364851 energy_cam_b3lyp_d4=-419.0317639 energy_hf_d4=-416.6753089 energy_kappapr2scan50_d4=-418.8378291 energy_lc_omegapbe08_d3_bj=-418.9202156 energy_lrc_omegapbe_d3_bj=-418.8733347 energy_lrc_omegapbeh_d3=-418.8163402 energy_m05_2x_d3=-419.2018386 energy_m06_d4=-418.9398809 energy_m06_2x_d3=-419.0675949 energy_m06_hf_d3=-419.1863502 energy_m06_l_d4=-419.190149 energy_mn15_d3=-418.9547132 energy_mpw2plyp_d4=-418.9112092 energy_o3lyp_d4=-419.1132549 energy_olyp_d3_bj=-419.1920351 energy_pbe_d4=-418.7364636 energy_pbe0_d3_op=-418.7468979 energy_pbe0_dh_d3_bj=-418.7755986 energy_pbe_qidh_d3_bj=-418.6937827 energy_pr2scan50_d4=-418.8576294 energy_pr2scan69_d4=-418.776436 energy_pb6b95_d3_bj=-419.7847494 energy_pw91_d4=-419.1009814 energy_pwpb95_d4=-418.9536606 energy_r2scan_d4=-419.0129527 energy_r2scan0_d4=-418.9564675 energy_r2scan50_d4=-418.9081557 energy_r2scanh_d4=-418.989287 energy_rev_dsd_pbep86_d4=-418.4756529 energy_tpss_d4=-419.33802 energy_tpssh_d4=-419.2864013 energy_omegab97m_2_v=-419.4520217 energy_omegab97m_v=-419.0668157 energy_omegab97x_d4=-419.1172871 energy_omegab97x_2_d3_bj=-418.2841647 energy_omegab97x_v=-419.1037266 energy_omegam06_d3=-419.1237331 energy_omegar2scan_d4=-418.9971383 energy_x3lyp_d4=-419.077679 pbc="F F F"
C 1.22914082 0.41140913 0.00000275
N 2.31243901 -1.10853518 0.00000740
N 3.42382296 -0.97540233 0.00000887
C -0.14545238 0.14208501 0.00000112
C -0.67010157 -1.17189388 0.00000279
C -1.06848129 1.21742513 -0.00000236
C -2.03108882 -1.38578974 0.00000107
H 0.01041308 -2.01100223 0.00000544
C -2.42761144 0.98468193 -0.00000403
H -0.69862064 2.23487981 -0.00000371
C -2.92086303 -0.31527225 -0.00000234
H -2.40969298 -2.40027086 0.00000239
H -3.11284705 1.82319795 -0.00000668
H -3.98827165 -0.49338874 -0.00000366
C 1.97211846 1.67814697 0.00000149
H 1.73598392 2.27992208 -0.88434872
H 1.73598146 2.27992530 0.88434884
H 3.04848516 1.49272190 0.00000333
34
Properties=species:S:1:pos:R:3 species_id=48-P2 rxn=48 role=P2 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-950.4437907 energy_b2gp_plyp_d4=-951.1044404 energy_b2plyp_d4=-951.2745109 energy_b3lyp_d4=-951.9711152 energy_b3pw91_d4=-951.5876754 energy_b97_d3_op=-951.5936917 energy_b97m_v=-951.755379 energy_blyp_d4=-951.7215303 energy_cam_b3lyp_d4=-951.5445174 energy_hf_d4=-946.5666002 energy_kappapr2scan50_d4=-951.0972388 energy_lc_omegapbe08_d3_bj=-951.3004652 energy_lrc_omegapbe_d3_bj=-951.1540864 energy_lrc_omegapbeh_d3=-951.0098516 energy_m05_2x_d3=-951.8062346 energy_m06_d4=-951.3615243 energy_m06_2x_d3=-951.5377873 energy_m06_hf_d3=-951.7485861 energy_m06_l_d4=-951.7817761 energy_mn15_d3=-951.3607695 energy_mpw2plyp_d4=-951.2572396 energy_o3lyp_d4=-951.6027907 energy_olyp_d3_bj=-951.7487914 energy_pbe_d4=-950.8561582 energy_pbe0_d3_op=-950.8568217 energy_pbe0_dh_d3_bj=-950.9052908 energy_pbe_qidh_d3_bj=-950.7785562 energy_pr2scan50_d4=-951.117554 energy_pr2scan69_d4=-950.9899584 energy_pb6b95_d3_bj=-953.0448394 energy_pw91_d4=-951.6292356 energy_pwpb95_d4=-951.3396347 energy_r2scan_d4=-951.430266 energy_r2scan0_d4=-951.2913078 energy_r2scan50_d4=-951.1691679 energy_r2scanh_d4=-951.3723988 energy_rev_dsd_pbep86_d4=-950.3816602 energy_tpss_d4=-952.070161 energy_tpssh_d4=-951.9567702 energy_omegab97m_2_v=-952.3387098 energy_omegab97m_v=-951.5587321 energy_omegab97x_d4=-951.6611364 energy_omegab97x_2_d3_bj=-949.978498 energy_omegab97x_v=-951.6028358 energy_omegam06_d3=-951.6565692 energy_omegar2scan_d4=-951.4229429 energy_x3lyp_d4=-951.5686171 pbc="F F F"
O 1.59306478 -1.88996102 -1.82265721
C 1.91220941 -1.12141498 -0.95531117
O 3.05493549 -1.08430139 -0.30898829
C 4.00943523 -2.09664568 -0.67527034
C 5.23058125 -1.89663321 0.18541469
N 1.02416381 -0.10814042 -0.53751165
N 1.37137669 0.67107695 0.47325308
C 0.48197681 1.70895271 0.72321994
O 0.73626062 2.20199657 1.92709416
C -0.11730748 3.26330629 2.37796879
C -1.41379014 2.72384666 2.94162698
O -0.35774368 2.13529189 -0.04139165
C -0.23584513 -0.09859013 -1.18954918
C -1.38466119 -0.63338886 -0.48469822
O -2.47799847 -0.59660252 -1.25140052
C -3.68740631 -1.06790992 -0.64547940
C -4.79287152 -0.93457524 -1.66300822
O -1.35313010 -1.03918716 0.65376218
H 3.55443800 -3.07569051 -0.51933254
H 4.23540183 -1.99444876 -1.73771278
H 5.97714211 -2.65126023 -0.06524984
H 5.66567010 -0.91096920 0.02050602
H 4.98064316 -1.99358100 1.24179053
H 0.46805155 3.76979963 3.14336658
H -0.29924828 3.95024305 1.55135129
H -1.21828817 2.02193732 3.75251694
H -2.01206073 3.54846541 3.33268934
H -1.99005482 2.21658031 2.16842511
H -0.29564408 0.27230271 -2.19999017
H -3.54477243 -2.10403848 -0.33302807
H -3.88552462 -0.47572732 0.24999338
H -5.73095193 -1.28599090 -1.23132837
H -4.92016627 0.10541459 -1.96455649
H -4.57798553 -1.52985713 -2.55081492
36
Properties=species:S:1:pos:R:3 species_id=48-R1 rxn=48 role=R1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-1059.820401 energy_b2gp_plyp_d4=-1060.554531 energy_b2plyp_d4=-1060.745438 energy_b3lyp_d4=-1061.509415 energy_b3pw91_d4=-1061.079913 energy_b97_d3_op=-1061.09234 energy_b97m_v=-1061.269199 energy_blyp_d4=-1061.248768 energy_cam_b3lyp_d4=-1061.040224 energy_hf_d4=-1055.509322 energy_kappapr2scan50_d4=-1060.539016 energy_lc_omegapbe08_d3_bj=-1060.756254 energy_lrc_omegapbe_d3_bj=-1060.603047 energy_lrc_omegapbeh_d3=-1060.442348 energy_m05_2x_d3=-1061.331286 energy_m06_d4=-1060.832681 energy_m06_2x_d3=-1061.037969 energy_m06_hf_d3=-1061.268401 energy_m06_l_d4=-1061.303238 energy_mn15_d3=-1060.837596 energy_mpw2plyp_d4=-1060.724491 energy_o3lyp_d4=-1061.099818 energy_olyp_d3_bj=-1061.271894 energy_pbe_d4=-1060.280351 energy_pbe0_d3_op=-1060.271967 energy_pbe0_dh_d3_bj=-1060.323541 energy_pbe_qidh_d3_bj=-1060.183287 energy_pr2scan50_d4=-1060.560686 energy_pr2scan69_d4=-1060.419266 energy_pb6b95_d3_bj=-1062.712547 energy_pw91_d4=-1061.137775 energy_pwpb95_d4=-1060.819314 energy_r2scan_d4=-1060.909606 energy_r2scan0_d4=-1060.74951 energy_r2scan50_d4=-1060.608126 energy_r2scanh_d4=-1060.843026 energy_rev_dsd_pbep86_d4=-1059.749101 energy_tpss_d4=-1061.623418 energy_tpssh_d4=-1061.494273 energy_omegab97m_2_v=-1061.936334 energy_omegab97m_v=-1061.072155 energy_omegab97x_d4=-1061.1682 energy_omegab97x_2_d3_bj=-1059.316251 energy_omegab97x_v=-1061.107797 energy_omegam06_d3=-1061.173974 energy_omegar2scan_d4=-1060.896195 energy_x3lyp_d4=-1061.06498 pbc="F F F"
N 1.09365177 -2.89952611 2.01736626
N 1.18392805 -1.85404412 1.51668104
C 0.00997053 -0.94689492 1.33452799
N 0.50139468 0.38015125 0.98156780
N 1.48063155 0.64279095 0.13939410
C 1.81102215 -0.35415932 -0.77309817
O 3.08996945 -0.23295690 -1.09225321
C 3.60584756 -1.18589798 -2.03618814
C 3.94133484 -2.49938105 -1.36506611
O 1.03792475 -1.14358091 -1.26415543
C -0.09004356 1.46124715 1.67302167
O 0.35718091 2.61762578 1.24197768
C -0.21394673 3.79008465 1.85236840
C -1.52768832 4.15911642 1.20231199
O -0.90270031 1.27951539 2.54163369
C -1.02054104 -1.53118007 0.35791100
O -1.70295533 -0.55192333 -0.21476047
C -2.73147966 -0.93822709 -1.14374769
C -4.02998393 -1.24307487 -0.43194851
O -1.21559776 -2.70225841 0.23887268
H -0.48995688 -0.83824271 2.29590509
H 2.87783819 -1.32280886 -2.83562032
H 4.49525464 -0.70500497 -2.43926932
H 4.38949411 -3.17596073 -2.09451761
H 3.04443648 -2.97133850 -0.96520376
H 4.65283494 -2.34639278 -0.55321266
H -0.33253629 3.61116654 2.92050575
H 0.53996759 4.55886263 1.69637494
H -1.39846539 4.30822311 0.13007570
H -2.27354451 3.38220456 1.36802083
H -1.89859641 5.08827453 1.63765463
H -2.82910167 -0.08000627 -1.80593777
H -2.37613503 -1.79445629 -1.71600767
H -4.35328345 -0.38971643 0.16519189
H -4.80503096 -1.46134862 -1.16838343
H -3.92089496 -2.11108172 0.21730715
36
Properties=species:S:1:pos:R:3 species_id=48-TS rxn=48 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-1059.818205 energy_b2gp_plyp_d4=-1060.552108 energy_b2plyp_d4=-1060.744084 energy_b3lyp_d4=-1061.508143 energy_b3pw91_d4=-1061.077097 energy_b97_d3_op=-1061.090798 energy_b97m_v=-1061.26821 energy_blyp_d4=-1061.2509 energy_cam_b3lyp_d4=-1061.036364 energy_hf_d4=-1055.498858 energy_kappapr2scan50_d4=-1060.536249 energy_lc_omegapbe08_d3_bj=-1060.748204 energy_lrc_omegapbe_d3_bj=-1060.598628 energy_lrc_omegapbeh_d3=-1060.437363 energy_m05_2x_d3=-1061.328729 energy_m06_d4=-1060.831585 energy_m06_2x_d3=-1061.034881 energy_m06_hf_d3=-1061.263434 energy_m06_l_d4=-1061.303511 energy_mn15_d3=-1060.831783 energy_mpw2plyp_d4=-1060.722413 energy_o3lyp_d4=-1061.099438 energy_olyp_d3_bj=-1061.270897 energy_pbe_d4=-1060.280458 energy_pbe0_d3_op=-1060.268359 energy_pbe0_dh_d3_bj=-1060.317703 energy_pbe_qidh_d3_bj=-1060.178125 energy_pr2scan50_d4=-1060.557629 energy_pr2scan69_d4=-1060.415305 energy_pb6b95_d3_bj=-1062.710097 energy_pw91_d4=-1061.138058 energy_pwpb95_d4=-1060.81671 energy_r2scan_d4=-1060.909392 energy_r2scan0_d4=-1060.745868 energy_r2scan50_d4=-1060.601138 energy_r2scanh_d4=-1060.841447 energy_rev_dsd_pbep86_d4=-1059.746072 energy_tpss_d4=-1061.623908 energy_tpssh_d4=-1061.493206 energy_omegab97m_2_v=-1061.933297 energy_omegab97m_v=-1061.068708 energy_omegab97x_d4=-1061.163402 energy_omegab97x_2_d3_bj=-1059.314706 energy_omegab97x_v=-1061.102943 energy_omegam06_d3=-1061.170713 energy_omegar2scan_d4=-1060.891961 energy_x3lyp_d4=-1061.063456 pbc="F F F"
N -0.01024559 1.40949140 3.22020352
N 0.52628117 0.41763273 3.15733497
C 0.38862975 -0.52027131 1.69880736
N -0.16564683 0.28210967 0.64395125
N -1.25749239 -0.00859232 -0.04196066
C -2.23452653 -0.77365008 0.59136630
O -3.00311100 -1.31588909 -0.34436716
C -4.12368843 -2.07757379 0.12754451
C -4.85516921 -2.60806761 -1.07975927
O -2.41463609 -0.88156691 1.78176893
C 0.63749819 1.35392673 0.18222552
O 0.04584201 2.03428031 -0.77165184
C 0.75430132 3.19030877 -1.25747316
C 0.52412398 4.38731937 -0.36378541
O 1.71908919 1.56170138 0.66141615
C 1.74331239 -1.13593885 1.44471277
O 1.95224458 -1.31200943 0.14214686
C 3.23346823 -1.84044733 -0.24317810
C 4.27211423 -0.74383006 -0.31280270
O 2.47602056 -1.47915142 2.32523890
H -0.33029121 -1.25019316 2.04437828
H -3.75928329 -2.88222982 0.76884130
H -4.75689049 -1.42864246 0.73487784
H -5.71684637 -3.19243116 -0.75479136
H -4.20751959 -3.25086274 -1.67628603
H -5.20908202 -1.79160181 -1.70933469
H 0.34512193 3.34779185 -2.25325876
H 1.81375492 2.94767012 -1.33565504
H -0.54077016 4.60302451 -0.27499349
H 1.01865813 5.25974577 -0.79367975
H 0.93643203 4.21479493 0.62988140
H 3.52107368 -2.61746176 0.46461530
H 3.05645741 -2.28911409 -1.21901285
H 3.96221704 0.03830219 -1.00587382
H 4.42872292 -0.29730520 0.66826630
H 5.21873850 -1.16213833 -0.65893336
19
Properties=species:S:1:pos:R:3 species_id=49-P2 rxn=49 role=P2 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-476.6852608 energy_b2gp_plyp_d4=-477.0375736 energy_b2plyp_d4=-477.1293452 energy_b3lyp_d4=-477.5103932 energy_b3pw91_d4=-477.3110496 energy_b97_d3_op=-477.3179486 energy_b97m_v=-477.4265826 energy_blyp_d4=-477.3648176 energy_cam_b3lyp_d4=-477.2654552 energy_hf_d4=-474.7133494 energy_kappapr2scan50_d4=-477.0400911 energy_lc_omegapbe08_d3_bj=-477.140697 energy_lrc_omegapbe_d3_bj=-477.0711496 energy_lrc_omegapbeh_d3=-477.0034028 energy_m05_2x_d3=-477.4200346 energy_m06_d4=-477.169225 energy_m06_2x_d3=-477.2753904 energy_m06_hf_d3=-477.3909407 energy_m06_l_d4=-477.4112893 energy_mn15_d3=-477.1714925 energy_mpw2plyp_d4=-477.1211628 energy_o3lyp_d4=-477.3223648 energy_olyp_d3_bj=-477.3972624 energy_pbe_d4=-476.9171513 energy_pbe0_d3_op=-476.926832 energy_pbe0_dh_d3_bj=-476.9532754 energy_pbe_qidh_d3_bj=-476.876012 energy_pr2scan50_d4=-477.0565139 energy_pr2scan69_d4=-476.9794747 energy_pb6b95_d3_bj=-478.0604833 energy_pw91_d4=-477.3176372 energy_pwpb95_d4=-477.1636702 energy_r2scan_d4=-477.2224461 energy_r2scan0_d4=-477.1580217 energy_r2scan50_d4=-477.1032019 energy_r2scanh_d4=-477.1953807 energy_rev_dsd_pbep86_d4=-476.6563761 energy_tpss_d4=-477.5637311 energy_tpssh_d4=-477.5071367 energy_omegab97m_2_v=-477.6897873 energy_omegab97m_v=-477.2796523 energy_omegab97x_d4=-477.3398052 energy_omegab97x_2_d3_bj=-476.4418756 energy_omegab97x_v=-477.3138314 energy_omegam06_d3=-477.3376631 energy_omegar2scan_d4=-477.2139081 energy_x3lyp_d4=-477.2956994 pbc="F F F"
C -4.14412093 -0.74693478 0.00036248
C -2.72230548 -0.68704502 0.43299373
C -1.70676856 -0.19497100 -0.31567980
C -0.37162704 -0.15604834 0.13118187
C 0.70628437 0.35693572 -0.64170648
C 2.08276786 0.31606480 0.01014930
O 3.01773798 0.81397739 -0.78556367
C 4.34433997 0.81841427 -0.25993448
O 2.27877695 -0.11766506 1.11115118
N 0.59352372 0.83861342 -1.82119382
H -4.27766150 -0.34301319 -1.00322173
H -4.50899961 -1.77798983 0.01005685
H -4.78236157 -0.18441765 0.68776519
H -2.49355532 -1.06915405 1.42454975
H -1.92236095 0.18980010 -1.30824138
H -0.11954740 -0.53107056 1.11574161
H 4.96474037 1.25410723 -1.03764787
H 4.39220779 1.41799969 0.64877207
H 4.66882935 -0.19740313 -0.03553479
21
Properties=species:S:1:pos:R:3 species_id=49-R1 rxn=49 role=R1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-586.0215272 energy_b2gp_plyp_d4=-586.4576127 energy_b2plyp_d4=-586.5715295 energy_b3lyp_d4=-587.0196353 energy_b3pw91_d4=-586.7788449 energy_b97_d3_op=-586.7863443 energy_b97m_v=-586.9140255 energy_blyp_d4=-586.8700968 energy_cam_b3lyp_d4=-586.726916 energy_hf_d4=-583.5753608 energy_kappapr2scan50_d4=-586.4528823 energy_lc_omegapbe08_d3_bj=-586.5619825 energy_lrc_omegapbe_d3_bj=-586.4931869 energy_lrc_omegapbeh_d3=-586.4054745 energy_m05_2x_d3=-586.908387 energy_m06_d4=-586.6170501 energy_m06_2x_d3=-586.7392667 energy_m06_hf_d3=-586.8634001 energy_m06_l_d4=-586.9123875 energy_mn15_d3=-586.6120045 energy_mpw2plyp_d4=-586.5575121 energy_o3lyp_d4=-586.801187 energy_olyp_d3_bj=-586.9007607 energy_pbe_d4=-586.326657 energy_pbe0_d3_op=-586.3164753 energy_pbe0_dh_d3_bj=-586.3399998 energy_pbe_qidh_d3_bj=-586.2513773 energy_pr2scan50_d4=-586.4701913 energy_pr2scan69_d4=-586.3781231 energy_pb6b95_d3_bj=-587.6973783 energy_pw91_d4=-586.8111529 energy_pwpb95_d4=-586.6109984 energy_r2scan_d4=-586.6808297 energy_r2scan0_d4=-586.5858923 energy_r2scan50_d4=-586.502154 energy_r2scanh_d4=-586.6413923 energy_rev_dsd_pbep86_d4=-585.994086 energy_tpss_d4=-587.0956361 energy_tpssh_d4=-587.0194564 energy_omegab97m_2_v=-587.2497285 energy_omegab97m_v=-586.7532314 energy_omegab97x_d4=-586.8119658 energy_omegab97x_2_d3_bj=-585.7485284 energy_omegab97x_v=-586.7798015 energy_omegam06_d3=-586.8163314 energy_omegar2scan_d4=-586.6559436 energy_x3lyp_d4=-586.7624263 pbc="F F F"
C -0.24254459 -3.89725150 -0.05104770
C 0.57926804 -2.66185584 -0.15348951
C 0.21365598 -1.43932927 0.36237909
C 0.97509223 -0.29053009 0.27395279
C 0.55006280 0.99585061 0.83639225
N 0.84999204 1.20475355 2.15028730
N 0.56304134 2.25622310 2.74399318
N 0.39586336 3.10312939 3.45794969
C -0.12157562 2.02257854 0.05607831
O -0.46987040 3.09636560 0.49972730
O -0.30941588 1.64703793 -1.21732075
C -0.96366643 2.60058499 -2.04675233
H 0.30048617 -4.68990722 0.47301633
H -1.17665422 -3.71570322 0.48182452
H -0.48627600 -4.29185911 -1.04236989
H 1.53207025 -2.73795279 -0.66942931
H -0.74102147 -1.37082299 0.87911252
H 1.93012602 -0.32206121 -0.24324714
H -1.03402102 2.13823728 -3.02763999
H -1.95783209 2.82843719 -1.66162419
H -0.38678051 3.52407405 -2.10179048
21
Properties=species:S:1:pos:R:3 species_id=49-TS rxn=49 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-586.0123327 energy_b2gp_plyp_d4=-586.4471328 energy_b2plyp_d4=-586.5627446 energy_b3lyp_d4=-587.0138816 energy_b3pw91_d4=-586.7713604 energy_b97_d3_op=-586.7808842 energy_b97m_v=-586.9088439 energy_blyp_d4=-586.8676211 energy_cam_b3lyp_d4=-586.7189527 energy_hf_d4=-583.5654328 energy_kappapr2scan50_d4=-586.4417283 energy_lc_omegapbe08_d3_bj=-586.5495601 energy_lrc_omegapbe_d3_bj=-586.4834862 energy_lrc_omegapbeh_d3=-586.3959999 energy_m05_2x_d3=-586.8986918 energy_m06_d4=-586.607528 energy_m06_2x_d3=-586.7298845 energy_m06_hf_d3=-586.8526749 energy_m06_l_d4=-586.9058267 energy_mn15_d3=-586.6044365 energy_mpw2plyp_d4=-586.5485531 energy_o3lyp_d4=-586.7946427 energy_olyp_d3_bj=-586.8969303 energy_pbe_d4=-586.3225908 energy_pbe0_d3_op=-586.3081997 energy_pbe0_dh_d3_bj=-586.3296094 energy_pbe_qidh_d3_bj=-586.2388635 energy_pr2scan50_d4=-586.4594338 energy_pr2scan69_d4=-586.3653169 energy_pb6b95_d3_bj=-587.6905902 energy_pw91_d4=-586.8071853 energy_pwpb95_d4=-586.6029211 energy_r2scan_d4=-586.6741114 energy_r2scan0_d4=-586.5760749 energy_r2scan50_d4=-586.4902007 energy_r2scanh_d4=-586.6333046 energy_rev_dsd_pbep86_d4=-585.9828337 energy_tpss_d4=-587.0912529 energy_tpssh_d4=-587.0134548 energy_omegab97m_2_v=-587.2400811 energy_omegab97m_v=-586.744695 energy_omegab97x_d4=-586.8020874 energy_omegab97x_2_d3_bj=-585.7366164 energy_omegab97x_v=-586.7708082 energy_omegam06_d3=-586.8071482 energy_omegar2scan_d4=-586.6455177 energy_x3lyp_d4=-586.7564706 pbc="F F F"
C 0.10503039 -4.09023775 0.42153241
C 0.42366555 -2.75668151 -0.15212416
C 0.15855920 -1.55544049 0.47723592
C 0.44031316 -0.31927841 -0.05713996
C 0.20390816 0.93825713 0.65951118
N 0.37759089 0.92799931 1.95607444
N 0.32570210 2.00656484 2.67768509
N -0.15839611 2.55943510 3.55410080
C -0.15932176 2.17993136 -0.05375921
O -0.28598260 3.25305354 0.48212059
O -0.28897359 1.97966698 -1.36973801
C -0.61647956 3.13489417 -2.13777777
H 1.00764565 -4.70067333 0.52545060
H -0.36324897 -4.00501921 1.40262845
H -0.57173495 -4.64902708 -0.23275399
H 0.89792179 -2.73303993 -1.12886073
H -0.30102818 -1.58676048 1.46181917
H 0.86250668 -0.24313134 -1.05146943
H -0.69484189 2.79258597 -3.16585176
H -1.56274959 3.55990343 -1.80344297
H 0.16396863 3.88993072 -2.04475563
22
Properties=species:S:1:pos:R:3 species_id=50-R1 rxn=50 role=R1 multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-644.2852268 energy_b2gp_plyp_d4=-644.7318938 energy_b2plyp_d4=-644.8488232 energy_b3lyp_d4=-645.3147043 energy_b3pw91_d4=-645.0535451 energy_b97_d3_op=-645.0609562 energy_b97m_v=-645.164554 energy_blyp_d4=-645.1605089 energy_cam_b3lyp_d4=-645.0294672 energy_hf_d4=-641.6718725 energy_kappapr2scan50_d4=-644.7206685 energy_lc_omegapbe08_d3_bj=-644.8539751 energy_lrc_omegapbe_d3_bj=-644.7636169 energy_lrc_omegapbeh_d3=-644.6624146 energy_m05_2x_d3=-645.2003917 energy_m06_d4=-644.9035489 energy_m06_2x_d3=-645.0205183 energy_m06_hf_d3=-645.1588817 energy_m06_l_d4=-645.1899823 energy_mn15_d3=-644.8941312 energy_mpw2plyp_d4=-644.836075 energy_o3lyp_d4=-645.0756766 energy_olyp_d3_bj=-645.1729198 energy_pbe_d4=-644.5730882 energy_pbe0_d3_op=-644.5638773 energy_pbe0_dh_d3_bj=-644.588281 energy_pbe_qidh_d3_bj=-644.5050683 energy_pr2scan50_d4=-644.7337755 energy_pr2scan69_d4=-644.645449 energy_pb6b95_d3_bj=-646.0420013 energy_pw91_d4=-645.0933847 energy_pwpb95_d4=-644.8896986 energy_r2scan_d4=-644.9537664 energy_r2scan0_d4=-644.8528099 energy_r2scan50_d4=-644.7637246 energy_r2scanh_d4=-644.9117805 energy_rev_dsd_pbep86_d4=-644.2404963 energy_tpss_d4=-645.3847052 energy_tpssh_d4=-645.3046512 energy_omegab97m_2_v=-645.5611542 energy_omegab97m_v=-645.0394725 energy_omegab97x_d4=-645.1038507 energy_omegab97x_2_d3_bj=-643.9782818 energy_omegab97x_v=-645.0628205 energy_omegam06_d3=-645.1036061 energy_omegar2scan_d4=-644.9423718 energy_x3lyp_d4=-645.0456496 pbc="F F F"
O -1.32828591 -1.51915075 0.32325436
C -1.57813571 -0.56260284 -0.35173886
O -2.77136259 -0.05020733 -0.60037422
C -3.87674915 -0.71395434 0.03504211
C -5.13454145 0.01852473 -0.35748152
N -0.61168044 0.21925080 -1.02159750
N 0.59758426 -0.03352855 -1.06043808
C 1.57650404 0.58087228 -0.24909432
O 2.76457014 0.14014963 -0.62647424
C 3.88152923 0.64756889 0.12261992
C 5.13161058 0.02614473 -0.44637565
O 1.33963642 1.36133345 0.62714049
H -3.71664059 -0.70118229 1.11434901
H -3.89175670 -1.75539646 -0.29058036
H -5.99434734 -0.46204317 0.11074859
H -5.27498749 -0.00023677 -1.43831389
H -5.09833655 1.05723422 -0.02894668
H 3.74041994 0.39191706 1.17402613
H 3.89150187 1.73560637 0.03937346
H 5.25300889 0.28801189 -1.49754809
H 5.10031191 -1.05995613 -0.35938100
H 5.99994664 0.39174459 0.10299033
14
Properties=species:S:1:pos:R:3 species_id=50-R2 rxn=50 role=R2 multiplicity=singlet spin_multiplicity=1 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-415.4895994 energy_b2gp_plyp_d4=-415.7844751 energy_b2plyp_d4=-415.8611842 energy_b3lyp_d4=-416.1606167 energy_b3pw91_d4=-415.989014 energy_b97_d3_op=-415.997244 energy_b97m_v=-416.0726635 energy_blyp_d4=-416.0640115 energy_cam_b3lyp_d4=-415.967624 energy_hf_d4=-413.7644978 energy_kappapr2scan50_d4=-415.7739002 energy_lc_omegapbe08_d3_bj=-415.8457904 energy_lrc_omegapbe_d3_bj=-415.7959823 energy_lrc_omegapbeh_d3=-415.7311655 energy_m05_2x_d3=-416.0866142 energy_m06_d4=-415.8941118 energy_m06_2x_d3=-415.9737008 energy_m06_hf_d3=-416.0591046 energy_m06_l_d4=-416.0871964 energy_mn15_d3=-415.8845902 energy_mpw2plyp_d4=-415.8509566 energy_o3lyp_d4=-416.0083469 energy_olyp_d3_bj=-416.0728546 energy_pbe_d4=-415.6798181 energy_pbe0_d3_op=-415.6697214 energy_pbe0_dh_d3_bj=-415.6845917 energy_pbe_qidh_d3_bj=-415.6328682 energy_pr2scan50_d4=-415.7831587 energy_pr2scan69_d4=-415.7283171 energy_pb6b95_d3_bj=-416.636828 energy_pw91_d4=-416.0173221 energy_pwpb95_d4=-415.8888741 energy_r2scan_d4=-415.9223022 energy_r2scan0_d4=-415.8526929 energy_r2scan50_d4=-415.7899465 energy_r2scanh_d4=-415.8935528 energy_rev_dsd_pbep86_d4=-415.4664846 energy_tpss_d4=-416.2086627 energy_tpssh_d4=-416.1547908 energy_omegab97m_2_v=-416.3285711 energy_omegab97m_v=-415.9851548 energy_omegab97x_d4=-416.0196018 energy_omegab97x_2_d3_bj=-415.2971902 energy_omegab97x_v=-415.9950379 energy_omegam06_d3=-416.0266892 energy_omegar2scan_d4=-415.906553 energy_x3lyp_d4=-415.9846753 pbc="F F F"
O 1.31592487 -0.23443043 -1.15262700
C 1.11802222 0.02748083 0.00772529
C 2.14630180 0.34745467 0.98242055
N 3.37941964 0.34946320 0.56113621
N 4.42865816 0.34565531 0.17959051
O -0.09125215 0.06457790 0.58391054
C -1.20175582 -0.23408067 -0.27160736
C -2.45763679 -0.13916991 0.55898215
H 1.97649213 0.58181599 2.01908157
H -1.06712183 -1.23284233 -0.69036871
H -1.20986311 0.47475537 -1.10137252
H -2.57792379 0.86344521 0.97041548
H -2.43425452 -0.85217575 1.38364468
H -3.32501081 -0.36184937 -0.06383141
36
Properties=species:S:1:pos:R:3 species_id=50-TS rxn=50 role=TS multiplicity=triplet spin_multiplicity=3 charge=0 units_energy=hartree energy_dlpno_ccsd_t=-1059.773986 energy_b2gp_plyp_d4=-1060.514992 energy_b2plyp_d4=-1060.710051 energy_b3lyp_d4=-1061.478246 energy_b3pw91_d4=-1061.046243 energy_b97_d3_op=-1061.059743 energy_b97m_v=-1061.238418 energy_blyp_d4=-1061.230238 energy_cam_b3lyp_d4=-1060.998429 energy_hf_d4=-1055.431787 energy_kappapr2scan50_d4=-1060.496161 energy_lc_omegapbe08_d3_bj=-1060.699829 energy_lrc_omegapbe_d3_bj=-1060.559477 energy_lrc_omegapbeh_d3=-1060.398539 energy_m05_2x_d3=-1061.286625 energy_m06_d4=-1060.799916 energy_m06_2x_d3=-1060.995006 energy_m06_hf_d3=-1061.213334 energy_m06_l_d4=-1061.280015 energy_mn15_d3=-1060.790443 energy_mpw2plyp_d4=-1060.686707 energy_o3lyp_d4=-1061.075513 energy_olyp_d3_bj=-1061.248648 energy_pbe_d4=-1060.259639 energy_pbe0_d3_op=-1060.235464 energy_pbe0_dh_d3_bj=-1060.277481 energy_pbe_qidh_d3_bj=-1060.137184 energy_pr2scan50_d4=-1060.517815 energy_pr2scan69_d4=-1060.372487 energy_pb6b95_d3_bj=-1062.677085 energy_pw91_d4=-1061.117321 energy_pwpb95_d4=-1060.779159 energy_r2scan_d4=-1060.881042 energy_r2scan0_d4=-1060.70778 energy_r2scan50_d4=-1060.554406 energy_r2scanh_d4=-1060.809082 energy_rev_dsd_pbep86_d4=-1059.705872 energy_tpss_d4=-1061.600049 energy_tpssh_d4=-1061.464588 energy_omegab97m_2_v=-1061.890989 energy_omegab97m_v=-1061.026118 energy_omegab97x_d4=-1061.121462 energy_omegab97x_2_d3_bj=-1059.27426 energy_omegab97x_v=-1061.058934 energy_omegam06_d3=-1061.129617 energy_omegar2scan_d4=-1060.850074 energy_x3lyp_d4=-1061.03284 pbc="F F F"
N -1.00204748 0.78115299 0.20189302
N 0.04335630 0.26290868 0.75306503
C 1.05026842 1.09718495 1.23864163
C -1.98756899 -0.08224641 -0.23202850
O -2.03872655 -1.29220329 -0.10887970
O 2.07179728 0.63929298 1.69081643
O 0.76075191 2.38589303 1.15255609
C 1.76518238 3.28298554 1.64880987
H 2.69229207 3.11303029 1.09885126
H 1.95380101 3.05469928 2.69909796
C 1.24824140 4.68726731 1.46137136
H 1.98841715 5.39944051 1.82865246
H 1.06059512 4.89472474 0.40778491
H 0.32041292 4.83647085 2.01373977
C -4.05694756 -0.10643648 -1.33350430
H -4.52631660 -0.64921546 -0.51066757
H -3.69939136 -0.84377930 -2.05497650
O -2.94049555 0.63128560 -0.82832163
C -5.00676587 0.88041930 -1.96628459
H -4.52349676 1.41480793 -2.78452229
H -5.87337237 0.35027513 -2.36361777
H -5.35372098 1.60977425 -1.23403588
C 0.59656421 -1.66693132 0.90118225
C 1.84072826 -1.77823960 0.07307033
O 2.86970046 -2.25067263 0.46325363
O 1.60162674 -1.31092575 -1.14472933
C 2.69386166 -1.35549815 -2.08023604
H 2.46260887 -0.56921348 -2.79636578
H 3.61454638 -1.10511424 -1.55407238
N 0.77170458 -2.00119002 2.17490671
N 0.85607130 -2.04542619 3.29607816
H -0.35907395 -1.98712807 0.49092124
C 2.78985160 -2.70683812 -2.75173397
H 3.58020511 -2.68280290 -3.50362853
H 3.03181165 -3.48329262 -2.02672914
H 1.85186242 -2.95978759 -3.24701744
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