25
1C4_3-6 local_minima zpe= -849.345931  
O 1.294432 -0.682021 -1.802577
O  1.390540 1.725412 0.965723
O  -0.836010 1.049789 -1.826917
O  -1.197735 1.038101 1.814350
O  0.902134 -1.099363 0.481051
O  -1.308748 -1.865838 -1.549769
C  1.534388 -0.267708 -0.428713
C  1.095273 1.205675 -0.321184
C  -0.426426 1.324660 -0.466182
C  -1.134762 0.400658 0.555400
C  -0.534897 -1.027849 0.675156
C  -1.238187 -2.117998 -0.132234
H  2.042715 -1.199971 -2.121829
H  2.341244 1.809102 1.100054
H  -0.066163 0.720838 -2.313200
H  -0.307750 1.328580 2.062030
H  -0.393087 -1.766629 -1.860040
H  2.601203 -0.366191 -0.216777
H  1.593118 1.784311 -1.107888
H  -0.723211 2.348687 -0.236555
H  -2.183076 0.296892 0.250080
H  -0.663736 -1.309076 1.722797
H  -0.734073 -3.071430 0.043830
H  -2.268934 -2.213032 0.216749
Na  -2.608253 -0.245598 -2.443358
25
1C4_3-6 transition_state zpe= -849.295211
O -1.859237 -1.748428 0.859533
O 2.881537 -0.809951 0.088514
O -0.539529 -0.988283 -1.170098
O 1.970413 1.696776 -1.028852
O 0.525025 0.158603 1.633555
O -2.174723 0.939846 0.516931
C 0.973312 -0.952159 1.284503
C 1.519635 -1.240503 -0.091688
C 0.725278 -0.456851 -1.142572
C 0.734728 1.055880 -0.769460
C 0.288071 1.336527 0.681556
C -1.140620 1.791836 0.979738
H -2.152766 -2.652100 1.010776
H 3.497780 -1.547521 0.001985
H -1.258500 -1.688641 0.048391
H 2.699935 1.114544 -0.779059
H -2.185331 0.112681 1.035435
H 1.075055 -1.664310 2.105301
H 1.448526 -2.307462 -0.305258
H 1.263989 -0.534589 -2.100131
H 0.007521 1.548228 -1.420758
H 0.964363 2.079151 1.108717
H -1.238168 1.962025 2.056414
H -1.266646 2.756667 0.482350
Na -2.535097 -0.215961 -1.463025
25
2SO_2-3 local_minima zpe= -849.351352  
O 2.716717 -0.683886 -0.526779
O  1.594351 1.783354 -1.743447
O  -1.114305 2.037296 -1.357615
O  -2.264293 0.618599 0.801835
O  1.028660 -0.434641 1.112740
O  -0.033435 -2.270761 -1.119088
C  1.782702 0.169102 0.086884
C  0.907513 0.722031 -1.040839
C  -0.364371 1.248610 -0.407756
C  -1.184687 0.051991 0.058917
C  -0.301224 -0.941374 0.872516
C  -0.299726 -2.347181 0.280196
H  3.398830 -0.923205 0.112152
H  2.470587 1.452040 -1.981716
H  -2.005588 2.132976 -0.992149
H  -2.980123 -0.019437 0.893647
H  0.262809 -3.126607 -1.442633
H  2.301670 0.998926 0.582259
H  0.682503 -0.085713 -1.742055
H  -0.130630 1.881875 0.455451
H  -1.570241 -0.455799 -0.831013
H  -0.722519 -1.003618 1.877905
H  0.454704 -2.942540 0.802280
H  -1.284088 -2.802482 0.458047
Na  0.184184 3.230443 -2.729738
25
2SO_2-3 transition_state zpe= -849.296713
O 0.758124 3.024449 -0.258185
O -1.893424 1.321724 0.277055
O -1.922173 -1.394253 -0.460079
O 0.479755 -2.902300 0.188612
O 1.342124 0.346076 1.379614
O 2.148391 0.573041 -1.494251
C 0.285094 1.004882 1.168108
C -0.754552 0.631678 0.150222
C -0.824125 -0.926236 0.326647
C 0.498613 -1.519840 -0.147733
C 1.726132 -0.805347 0.486324
C 2.741394 -0.247427 -0.511489
H 1.090517 3.910827 -0.071570
H -0.189880 3.125176 -0.437361
H -1.898872 -2.360788 -0.451055
H 1.022372 -3.409422 -0.425342
H 2.026579 1.476491 -1.168886
H 0.091941 1.801416 1.884104
H -0.246986 0.759319 -0.833217
H -1.001205 -1.197955 1.375254
H 0.549510 -1.385038 -1.232558
H 2.211100 -1.478045 1.193203
H 3.541892 0.264332 0.033098
H 3.190285 -1.101239 -1.028023
Na -3.611359 0.274434 -0.430206
25
4C1_0-1-6 local_minima zpe= -849.365763  
O 2.018147 -1.623241 0.777945
O  -0.454483 -2.717232 -0.336246
O  -2.687339 -0.896899 0.087197
O  -1.989625 1.933539 -0.098681
O  1.273306 0.383971 0.347885
O  1.092902 2.224756 2.167963
C  1.063200 -0.959667 -0.040732
C  -0.357712 -1.437512 0.256106
C  -1.385908 -0.435155 -0.268044
C  -1.121495 0.926602 0.383932
C  0.297916 1.395523 0.039660
C  0.757727 2.625112 0.814329
H  2.015705 -2.567619 0.573031
H  -1.310493 -3.101879 -0.112069
H  -3.242613 -0.962469 -0.695618
H  -2.889974 1.724980 0.176928
H  0.937274 2.965808 2.762195
H  1.303798 -1.102512 -1.101209
H  -0.474720 -1.508911 1.347161
H  -1.298024 -0.341078 -1.356760
H  -1.222934 0.818012 1.472379
H  0.329910 1.632516 -1.030697
H  1.644356 3.054723 0.340624
H  -0.045400 3.363230 0.814671
Na  2.434001 0.272758 2.257086
25
4C1_0-1-6 transition_state zpe= -849.287807
O 0.283982 -2.756905 0.243737
O 2.984146 -1.068516 -0.327197
O 2.461333 1.352276 -0.515774
O 0.298316 2.901969 0.232024
O -0.828046 -0.514215 0.668024
O -2.725509 0.299447 -0.918187
C 0.737126 -1.717227 0.722055
C 1.244840 -0.643464 -0.187165
C 1.378668 0.800860 0.229718
C 0.062386 1.540122 -0.094625
C -1.043228 0.865088 0.733454
C -2.469093 1.140463 0.232819
H 3.160494 -1.759473 -0.983597
H 3.387026 -0.215487 -0.609430
H 2.478626 2.308045 -0.365720
H -0.162368 3.485943 -0.378241
H -3.493276 0.646176 -1.384769
H 0.986833 -1.614735 1.785477
H 0.967403 -0.797481 -1.226176
H 1.579430 0.877788 1.305290
H -0.143142 1.427936 -1.166401
H -0.971436 1.257747 1.759608
H -3.182414 0.897612 1.025672
H -2.592010 2.196496 -0.030629
Na -1.933922 -2.030732 -0.419058
25
4C1_0-1-6 local_minima zpe= -849.365328
C -0.199507 1.225740 0.335423
C 0.943117 -0.904314 0.327923
C -1.451908 0.645910 -0.309564
C -1.569991 -0.827120 0.115170
C -0.292998 -1.604465 -0.249975
O 0.147802 2.521597 -0.093822
O 0.929090 0.475164 -0.070875
O -2.531987 1.444369 0.140963
O -2.666346 -1.442684 -0.555206
O -0.298855 -2.917150 0.272538
H -0.295716 1.199828 1.431600
H -0.617441 3.104231 0.005347
H 0.923730 -0.962884 1.423540
H -1.345167 0.705180 -1.399955
H -3.318510 1.244634 -0.379227
H -1.713949 -0.874664 1.201047
H -3.375043 -1.629126 0.067908
H -0.211421 -1.621972 -1.346240
H -1.030747 -3.403990 -0.125401
C 2.258421 -1.462091 -0.198614
H 2.212253 -1.582072 -1.285471
H 2.450256 -2.432442 0.259751
O 3.308999 -0.517617 0.129406
H 4.138998 -0.993516 0.235675
Na 2.713697 1.750778 -0.275387
25
4C1_0-1-6 transition_state zpe= -849.291324
C 0.065351 -1.653718 0.577873
C -0.751883 0.978111 0.268105
C 1.156105 -0.997094 -0.216448
C 1.640956 0.374481 0.203606
C 0.626746 1.475212 -0.195949
O -0.470979 -2.721595 0.232212
O -0.846119 -0.331369 -0.236244
O 2.638109 -1.920096 0.202498
O 2.911798 0.565364 -0.407838
O 1.091277 2.663956 0.421565
H 0.026009 -1.311482 1.627742
H 2.659352 -2.792675 -0.219888
H -0.787149 0.989023 1.368658
H 1.144866 -1.215609 -1.278246
H 3.372570 -1.362567 -0.124782
H 1.743887 0.404385 1.296347
H 3.259512 1.425670 -0.138170
H 0.632907 1.566133 -1.288894
H 0.905134 3.430444 -0.129787
C -1.967288 1.732164 -0.262770
H -1.885538 1.873813 -1.346391
H -2.062817 2.705583 0.226518
O -3.116587 0.905742 0.029428
H -3.905012 1.458010 0.046566
Na -2.600372 -1.639487 -0.217594
25
4C1_2-3 local_minima zpe= -849.361974  
O 2.140307 -1.879108 0.475047
O  -0.349299 -2.735338 -0.501331
O  -2.464023 -0.927351 -0.195086
O  -1.852284 1.782119 -0.269715
O  1.437698 0.310180 0.557265
O  0.134549 2.807317 1.858966
C  1.288479 -0.937526 -0.091012
C  -0.133091 -1.460503 0.139746
C  -1.119046 -0.451844 -0.414491
C  -0.885599 0.890571 0.266857
C  0.573182 1.326337 0.017626
C  0.906313 2.665389 0.666666
H  3.060422 -1.629011 0.326266
H  0.434247 -3.279248 -0.336517
H  -3.042651 -0.151383 -0.245065
H  -1.938237 2.533425 0.330595
H  0.486911 3.529023 2.388773
H  1.484547 -0.816527 -1.169875
H  -0.269699 -1.573551 1.220473
H  -0.971500 -0.338891 -1.496399
H  -1.024103 0.781615 1.346026
H  0.751267 1.414398 -1.063640
H  1.980270 2.687866 0.873325
H  0.669527 3.469749 -0.038947
Na  -2.577860 -3.128314 -0.637526
25
4C1_2-3 transition_state zpe= -849.293420
O 0.153271 2.860894 -0.084485
O 2.019299 1.104899 -0.023023
O 1.643170 -1.719271 0.283205
O -1.004210 -2.667204 -0.589433
O -1.326256 0.819515 -1.204608
O -1.979490 0.623406 1.721573
C -0.105811 1.207658 -1.027937
C 0.787373 0.515493 -0.031167
C 0.645658 -0.968324 -0.423071
C -0.769801 -1.385979 -0.015493
C -1.864620 -0.355532 -0.455662
C -2.775173 0.124635 0.658232
H 0.150176 3.643615 -0.652530
H 1.114953 2.575280 0.070388
H 1.480429 -2.658047 0.122195
H -1.641373 -3.163730 -0.064587
H -2.534314 1.075691 2.365151
H 0.340410 1.643732 -1.917393
H 0.274719 0.610541 0.944806
H 0.786557 -1.126331 -1.500258
H -0.783404 -1.445800 1.076716
H -2.471655 -0.830834 -1.226086
H -3.449956 0.889190 0.258754
H -3.384445 -0.731962 0.979934
Na 3.505988 -0.316995 0.589787
25
OS2_0-3-6 local_minima zpe= -849.367725  
O 2.913634 -0.167837 0.741662
O  -0.127011 1.235128 2.136223
O  1.269105 1.321775 -1.230327
O  -2.090067 0.875980 0.070048
O  0.928144 -1.127346 0.309956
O  -0.001543 -1.903202 -2.073488
C  1.580413 -0.229624 1.206591
C  0.938821 1.176609 1.186147
C  0.288496 1.451873 -0.176202
C  -0.850370 0.444938 -0.446729
C  -0.493040 -0.975403 0.081125
C  -0.844196 -2.072431 -0.908214
H  3.479520 -0.716951 1.295444
H  0.175515 1.594590 2.976254
H  1.661707 2.181494 -1.413875
H  -1.986128 1.049658 1.015645
H  -0.370168 -2.405220 -2.807462
H  1.538807 -0.634550 2.223370
H  1.717740 1.910337 1.408635
H  -0.144062 2.453567 -0.188759
H  -0.979502 0.409135 -1.529572
H  -1.036639 -1.152540 1.014117
H  -0.664853 -3.055609 -0.465706
H  -1.898736 -1.980301 -1.180828
Na  2.054416 -0.824073 -1.664055
25
OS2_0-3-6 transition_state zpe= -849.297129
O -1.436286 -2.351575 0.444879
O 2.699673 -0.661994 0.455005
O -0.451619 -1.009369 -1.326468
O 1.970738 1.708365 -1.057089
O 0.070353 0.076242 1.515222
O -2.079605 1.597988 0.154021
C 0.561160 -1.049390 1.255010
C 1.454634 -1.252775 0.050785
C 0.814296 -0.507130 -1.135006
C 0.765891 1.009662 -0.815525
C 0.296555 1.304397 0.637289
C -0.935423 2.158996 0.823842
H -1.539581 -3.309601 0.456438
H 3.353718 -1.337405 0.669726
H -0.925400 -2.033209 -0.408188
H 2.708726 1.203049 -0.691482
H -2.784124 2.255855 0.181244
H 0.415983 -1.791325 2.035410
H 1.554327 -2.316010 -0.167996
H 1.477443 -0.620610 -2.006437
H 0.032661 1.434196 -1.502054
H 1.116241 1.793256 1.165480
H -1.148871 2.273663 1.890453
H -0.694797 3.140707 0.402959
Na -2.499548 -0.504763 -0.764408
25
OS2_0-3-6 local_minima zpe= -849.365651  
O 2.793542 -0.002588 -1.215730
O  1.162920 1.999665 1.285173
O  0.049423 0.869201 -2.063888
O  -1.493558 0.938915 1.244056
O  1.130460 -0.979676 -0.087420
O  -0.862190 -2.369706 -1.207023
C  2.022336 0.141003 -0.034932
C  1.277098 1.496836 -0.031606
C  -0.092851 1.348035 -0.708790
C  -0.971370 0.337164 0.055895
C  -0.157147 -0.891718 0.543054
C  -0.832992 -2.216080 0.230330
H  3.695193 -0.257555 -0.992540
H  0.284644 1.816360 1.649639
H  0.216898 1.617957 -2.646993
H  -2.283207 1.455568 1.045813
H  -1.461538 -3.087172 -1.437635
H  2.649930 0.075830 0.857857
H  1.899982 2.196764 -0.594913
H  -0.606341 2.313231 -0.712757
H  -1.779499 0.021117 -0.608844
H  -0.040744 -0.806934 1.628607
H  -0.268094 -3.036549 0.680030
H  -1.848002 -2.208855 0.637107
Na  0.925107 -1.290812 -2.344489
25
OS2_0-3-6 transition_state zpe= -849.295816
H 1.019540 1.852344 1.129086
H 0.550433 -1.742931 2.051300
H 1.668030 -2.222841 -0.173209
H 1.586112 -0.495606 -1.980396
O 0.066636 0.087095 1.506983
H -0.160695 1.358186 -1.493000
C 0.630057 -1.009345 1.254198
C 1.539678 -1.165509 0.061469
C 0.884426 -0.447478 -1.131655
C 0.647424 1.054460 -0.818720
C 0.206773 1.316549 0.635865
O -1.252129 -2.417396 0.415560
H -1.292730 -3.379357 0.454138
O 2.745980 -0.561189 0.529664
H 3.411557 -1.232847 0.718774
O -0.326092 -1.062507 -1.376750
H -0.748261 -2.086593 -0.441429
O 1.775209 1.901548 -0.977938
H 2.036136 1.923063 -1.905547
C -1.071169 2.094391 0.842563
H -1.260740 2.216728 1.912412
H -0.915880 3.080207 0.392576
O -2.189938 1.431536 0.221165
H -2.963196 1.996723 0.332553
Na -2.410070 -0.668926 -0.782641