25
1C4_1 local_minima zpe= -849.327849  
O 1.743371 -0.892768 -1.544825
O  1.735293 1.958636 0.717495
O  -0.960737 1.157484 -1.638685
O  -2.437461 0.419991 0.621684
O  0.965683 -1.036698 0.680397
O  -0.830124 -1.646049 -1.638371
C  1.654182 -0.248692 -0.241243
C  1.148709 1.206118 -0.335772
C  -0.388634 1.343853 -0.350343
C  -1.028430 0.435846 0.710505
C  -0.483980 -1.018657 0.715134
C  -1.111431 -2.007762 -0.256536
H  0.853399 -1.237484 -1.778434
H  1.433167 1.635509 1.574280
H  -0.982627 0.213544 -1.857946
H  -2.698003 0.838085 -0.210042
H  -1.336804 -2.212829 -2.232007
H  2.681445 -0.215840 0.126872
H  1.530972 1.649651 -1.256651
H  -0.607857 2.382082 -0.092176
H  -0.764783 0.850859 1.690993
H  -0.715214 -1.436727 1.698026
H  -0.704318 -3.002735 -0.062634
H  -2.190106 -2.005210 -0.093591
Na  3.564287 -1.130206 -2.716131
25
1C4_1 transition_state zpe= -849.290916
O 1.747661 -0.973413 1.040076
O 1.225331 2.528754 0.089192
O 0.311000 -0.633953 -1.482155
O -2.245997 0.964440 -1.261864
O -0.084466 -0.029496 1.591103
O -1.738456 -1.745131 -0.035261
C 1.384746 0.327002 1.129697
C 1.372685 1.144361 -0.165100
C 0.204259 0.751694 -1.092767
C -1.124932 1.109448 -0.413933
C -1.346347 0.403274 0.965389
C -2.260223 -0.805328 0.928631
H 0.459339 -1.042309 1.394590
H 2.066167 2.925628 0.340133
H -0.448182 -1.130059 -1.119617
H -2.264630 0.083789 -1.654278
H -2.308687 -2.520695 -0.085806
H 1.794961 0.884066 1.977728
H 2.323206 0.937288 -0.677007
H 0.274193 1.353540 -2.000663
H -1.061450 2.179408 -0.219313
H -1.781921 1.120600 1.662414
H -2.300125 -1.266280 1.919021
H -3.260462 -0.475861 0.640737
Na 2.127807 -1.956495 -0.892560
25
1C4_1-3-6 local_minima zpe= -849.361193  
O 1.755277 -0.182198 -1.728288
O  1.419086 1.804702 1.305012
O  -0.855781 1.477742 -1.461397
O  -2.453980 0.319621 0.399320
O  0.985986 -1.022202 0.332549
O  -1.158781 -1.459221 -1.977253
C  1.671260 0.013201 -0.299537
C  1.114055 1.423803 -0.027563
C  -0.412518 1.492646 -0.097098
C  -1.054854 0.347967 0.695801
C  -0.454165 -1.055257 0.424551
C  -1.117365 -1.956767 -0.615685
H  2.358467 -0.919194 -1.883626
H  2.349025 2.041385 1.386309
H  -1.820344 1.392811 -1.410838
H  -2.959271 0.664300 1.142591
H  -1.777821 -2.024113 -2.452944
H  2.684806 -0.047455 0.103514
H  1.545163 2.118202 -0.756702
H  -0.712440 2.441355 0.357115
H  -0.885626 0.567257 1.752201
H  -0.614992 -1.629679 1.342327
H  -0.573381 -2.905582 -0.604702
H  -2.141515 -2.126097 -0.277709
Na  -0.010293 0.162773 -3.077949
25
1C4_1-3-6 transition_state zpe= -849.301959
O -0.315652 -2.113264 -0.491434
O -2.895831 0.474539 -0.265368
O 0.027254 -0.038838 1.794934
O 0.668286 2.431799 0.711257
O -0.066706 -0.303642 -1.639176
O 2.344037 -0.395309 -0.093978
C -1.189926 -1.153255 -0.829458
C -1.860703 -0.335246 0.270413
C -0.927460 0.652626 0.981064
C -0.240938 1.598775 -0.009489
C 0.550332 0.936281 -1.173725
C 2.046750 0.699954 -0.993623
H 0.400365 -1.320715 -1.256332
H -3.697510 -0.041313 -0.401195
H 0.586584 0.647637 2.186621
H 0.287208 3.305960 0.844626
H 3.295435 -0.543153 -0.148920
H -1.883004 -1.392609 -1.642264
H -2.242115 -1.054808 1.005819
H -1.564573 1.263856 1.627380
H -1.035911 2.195032 -0.463035
H 0.483601 1.626632 -2.018618
H 2.463146 0.465140 -1.977239
H 2.492860 1.623086 -0.621237
Na 1.095861 -1.964712 1.205766
25
1S3_1-4-6 local_minima zpe= -849.363351  
O 0.997268 -0.302166 -2.379158
O  2.225351 1.917565 -0.188435
O  -0.596274 2.706374 0.485926
O  -1.777130 0.631427 -0.968497
O  0.778022 -1.155922 -0.210489
O  -1.638736 -2.255072 -1.485419
C  1.347801 -0.136391 -0.985436
C  1.004399 1.313237 -0.574376
C  -0.043740 1.389059 0.540087
C  -1.143206 0.352649 0.298685
C  -0.533026 -1.047664 0.370077
C  -1.402865 -2.224931 -0.063269
H  1.619507 -0.928580 -2.766921
H  2.100380 2.871880 -0.130749
H  -0.821929 3.016362 1.369802
H  -2.055815 1.558141 -0.926805
H  -1.948220 -3.136722 -1.717596
H  2.424022 -0.268499 -0.883181
H  0.593009 1.820907 -1.451756
H  0.441626 1.201274 1.503210
H  -1.905485 0.417911 1.082613
H  -0.380990 -1.216066 1.444209
H  -0.883630 -3.140421 0.229933
H  -2.357533 -2.171830 0.471053
Na  -1.242807 -0.512521 -2.853508
25
1S3_1-4-6 transition_state zpe=-849.301742
O -0.337626 1.972143 0.341986
O 2.935395 1.109328 -0.420722
O 2.355803 -1.589102 0.702252
O -0.377143 -1.147196 1.194467
O -0.506095 0.699320 -1.401049
O -2.777582 -0.043710 0.009573
C 0.615650 1.509346 -0.477266
C 1.714776 0.606306 0.085880
C 1.556230 -0.885459 -0.251340
C 0.107534 -1.368566 -0.145484
C -0.773086 -0.712177 -1.214159
C -2.282504 -0.893692 -1.045716
H -1.034497 1.398829 -0.589825
H 3.663768 0.788688 0.123198
H 2.800196 -2.337616 0.289448
H 0.236838 -1.615423 1.778887
H -3.701161 0.160845 -0.172291
H 1.002814 2.200840 -1.228841
H 1.671626 0.710781 1.175328
H 1.924749 -1.044777 -1.270299
H 0.077059 -2.446272 -0.344270
H -0.501461 -1.200118 -2.155487
H -2.771763 -0.623317 -1.983785
H -2.497860 -1.941923 -0.819461
Na -1.531265 0.764423 1.824897
25
1S3_1-4-6 local_minima zpe= -849.35626  
O 1.227363 -0.045128 -2.289889
O  2.406382 1.808042 0.249888
O  -0.391588 2.723167 0.952595
O  -1.612750 0.892235 -1.031791
O  0.768294 -1.108240 -0.257531
O  -1.596515 -1.946966 -1.779534
C  1.469145 -0.056374 -0.862052
C  1.187603 1.361911 -0.312915
C  0.041199 1.395792 0.703801
C  -1.095404 0.472735 0.261816
C  -0.570867 -0.966264 0.250195
C  -1.469045 -2.046992 -0.345689
H  1.868584 -0.635198 -2.702551
H  2.280318 2.683612 0.635708
H  -0.563398 3.172897 0.116566
H  -2.358924 1.482579 -0.884754
H  -1.884644 -2.802868 -2.113287
H  2.522080 -0.277509 -0.693664
H  0.911009 1.991983 -1.168715
H  0.416308 1.029900 1.663789
H  -1.910185 0.524521 0.987779
H  -0.503505 -1.233679 1.312773
H  -1.026385 -3.013848 -0.095812
H  -2.458050 -1.981129 0.120532
Na  -0.957024 -0.135179 -2.957259
25
1S3_1-4-6 transition_state zpe= -849.295056
O -0.335392 1.962626 0.338947
O 2.947135 1.102424 -0.392521
O 2.443107 -1.670230 0.556407
O -0.405610 -1.142241 1.222826
O -0.471647 0.691071 -1.407754
O -2.775555 -0.033622 -0.028180
C 0.633848 1.507332 -0.466757
C 1.725517 0.607656 0.111666
C 1.556103 -0.885564 -0.221876
C 0.108518 -1.370005 -0.118508
C -0.749857 -0.718624 -1.215061
C -2.263199 -0.886201 -1.074798
H -1.013263 1.393809 -0.603829
H 3.673964 0.560062 -0.061866
H 2.274927 -1.517604 1.494475
H -0.440011 -1.985236 1.686285
H -3.682065 0.206328 -0.249114
H 1.026927 2.200421 -1.213481
H 1.672154 0.732489 1.202662
H 1.881594 -1.029582 -1.256521
H 0.098296 -2.446285 -0.308271
H -0.461803 -1.214813 -2.147209
H -2.731851 -0.613041 -2.022351
H -2.494665 -1.932929 -0.855884
Na -1.553281 0.803508 1.811754
25
1S5_1-3-4 local_minima zpe= -849.365617  
O 2.209222 1.052930 -0.300900
O  0.131344 -0.456114 2.294927
O  -0.479560 2.585007 0.555179
O  -0.487940 1.270626 -1.679941
O  0.989274 -0.943981 -0.477449
O  -0.494292 -1.009461 -3.009567
C  1.591029 -0.044020 0.405958
C  0.615857 0.558513 1.426590
C  -0.641274 1.169738 0.758978
C  -1.006057 0.496652 -0.592458
C  -0.448995 -0.935722 -0.593958
C  -0.809995 -1.753849 -1.823779
H  2.949451 0.689445 -0.802076
H  0.842023 -0.792739 2.852581
H  -0.848321 3.066207 1.302207
H  -0.496311 0.684442 -2.461145
H  -0.720390 -1.517876 -3.795002
H  2.385678 -0.595008 0.918175
H  1.136199 1.345831 1.981605
H  -1.462401 0.990057 1.455004
H  -2.097059 0.452224 -0.678559
H  -0.870446 -1.459889 0.271779
H  -0.246254 -2.690391 -1.796555
H  -1.881285 -1.981309 -1.789441
Na  0.990502 2.858686 -1.152153
25
1S5_1-3-4_transition_state zpe= -849.309940
O 0.866538 -0.412625 1.801835
O 1.278809 2.453796 -0.446644
O 1.894796 -0.966979 -1.188333
O -0.583179 -1.501944 -0.576885
O -0.733480 0.842520 1.096658
O -3.025682 -0.711859 0.102814
C 0.837809 0.842064 1.313293
C 1.531020 1.119232 -0.019139
C 1.061431 0.202266 -1.172933
C -0.453393 -0.180706 -1.114881
C -1.233517 0.850383 -0.277604
C -2.740089 0.648696 -0.242783
H -0.435887 -0.193139 1.564403
H 1.804448 3.078996 0.064663
H 2.074314 -1.230608 -2.096935
H -1.534072 -1.651409 -0.424019
H -3.974774 -0.843663 0.199283
H 0.991590 1.647612 2.039737
H 2.601657 0.938158 0.126428
H 1.229843 0.783989 -2.080494
H -0.858129 -0.168598 -2.133246
H -1.037684 1.852752 -0.663207
H -3.172689 1.336170 0.489349
H -3.141059 0.888460 -1.234300
Na 1.259134 -2.268509 0.628823
25
2SO_1-2 local_minima zpe= -849.347911  
O 1.721835 -1.104583 -1.870734
O  2.084390 1.718635 -1.136183
O  0.023217 2.731240 0.491726
O  -2.000083 1.012462 -0.130769
O  0.731979 -1.314330 0.272656
O  -1.206679 -1.146504 -1.867280
C  1.506413 -0.524305 -0.569356
C  0.973888 0.894877 -0.734322
C  0.304134 1.347381 0.552100
C  -0.973777 0.491454 0.710644
C  -0.671366 -1.032624 0.487484
C  -1.518354 -1.721424 -0.573616
H  0.840832 -1.328425 -2.221437
H  1.877452 2.629283 -0.874412
H  -0.880469 2.834974 0.155076
H  -1.898722 0.665475 -1.027865
H  -1.780835 -1.541959 -2.534036
H  2.501098 -0.492724 -0.115140
H  0.235142 0.914573 -1.542583
H  0.971917 1.189506 1.404030
H  -1.355965 0.628576 1.722511
H  -0.876227 -1.555931 1.422537
H  -1.278226 -2.787256 -0.574492
H  -2.578862 -1.586434 -0.345652
Na  3.207267 0.478062 -2.700886
25
2SO_1-2 transition_state zpe= -849.296941
O 1.368168 -1.893409 -0.032191
O 2.473579 0.843588 0.117429
O 0.430151 2.817227 0.003483
O -1.391793 1.162663 -1.196590
O -0.510689 -1.240018 0.677408
O -2.869969 -1.101692 -1.040875
C 0.947031 -0.843015 0.711105
C 1.083036 0.499432 0.010333
C 0.124727 1.553303 0.562501
C -1.310076 1.096307 0.216324
C -1.625012 -0.278126 0.836604
C -2.907176 -0.950591 0.377660
H -0.043596 -1.955027 -0.098893
H 2.553734 1.803344 0.011384
H 0.020999 2.867092 -0.872863
H -2.082288 0.564065 -1.521571
H -3.650662 -1.577232 -1.345467
H 1.267323 -0.823022 1.760627
H 0.833704 0.347211 -1.044719
H 0.240338 1.661973 1.645629
H -2.020349 1.800831 0.671824
H -1.699509 -0.141730 1.919459
H -3.001369 -1.920414 0.876103
H -3.746197 -0.316779 0.689139
Na 3.405193 -1.225550 -0.655192
25
4C1_1-2 local_minima zpe= -849.36083  
O 1.480796 -2.104856 -0.566259
O  -1.291228 -2.193406 -0.846049
O  -2.768838 0.022706 0.096645
O  -0.852390 1.070644 1.715789
O  1.407115 0.116194 -0.038702
O  1.532658 2.296524 1.938265
C  0.748232 -0.894377 -0.745907
C  -0.652358 -1.082515 -0.184160
C  -1.448931 0.210269 -0.377462
C  -0.703969 1.348326 0.334795
C  0.758506 1.400279 -0.163890
C  1.629421 2.443369 0.520943
H  2.420839 -1.883495 -0.520338
H  -2.247717 -2.060336 -0.758339
H  -2.767086 0.196144 1.049988
H  -0.177349 1.561257 2.211788
H  2.092218 2.944991 2.377553
H  0.714970 -0.653806 -1.821031
H  -0.563776 -1.293684 0.885515
H  -1.537142 0.429608 -1.446731
H  -1.177664 2.305705 0.076289
H  0.728446 1.670054 -1.230826
H  2.662561 2.312152 0.183953
H  1.281554 3.435175 0.208574
Na  0.151693 -3.913876 -0.918306
25
4C1_1-2 transition_state zpe= -849.296943
O 1.368139 -1.893640 -0.032106
O 2.473710 0.843580 0.117651
O 0.430207 2.817140 0.003325
O -1.391989 1.162756 -1.196488
O -0.510606 -1.239832 0.677138
O -2.870094 -1.101790 -1.040778
C 0.947011 -0.843067 0.710962
C 1.083195 0.499408 0.010244
C 0.124819 1.553231 0.562411
C -1.310048 1.096338 0.216419
C -1.625047 -0.278111 0.836605
C -2.907305 -0.950413 0.377708
H -0.043639 -1.955465 -0.098615
H 2.553887 1.803298 0.011265
H 0.020672 2.867124 -0.872834
H -2.082302 0.563939 -1.521451
H -3.650606 -1.577685 -1.345275
H 1.267255 -0.822978 1.760508
H 0.834074 0.347271 -1.044874
H 0.240527 1.661910 1.645531
H -2.020155 1.800950 0.672043
H -1.699457 -0.141872 1.919487
H -3.001833 -1.920080 0.876388
H -3.746146 -0.316262 0.689003
Na 3.405184 -1.225472 -0.655200
25
5S1_1-2 local_minima zpe= -849.346939  
O 2.392958 -0.540462 1.690119
O  1.658787 2.045021 1.169727
O  -0.480000 1.970597 -1.212280
O  -2.475439 0.187985 -0.716490
O  0.616005 -1.390778 0.564898
O  0.481035 -0.410944 -2.261614
C  1.037188 -0.281856 1.304411
C  1.008951 0.972907 0.443219
C  -0.434010 1.316181 0.041809
C  -1.335563 0.049495 0.093362
C  -0.591400 -1.266195 -0.244790
C  -0.274569 -1.506216 -1.710926
H  2.495729 -1.500226 1.750267
H  1.408865 2.885717 0.765449
H  -0.107017 1.353230 -1.868766
H  -2.346421 0.953922 -1.294865
H  0.767786 -0.640576 -3.151941
H  0.445400 -0.161394 2.222585
H  1.585385 0.752222 -0.458736
H  -0.842608 2.034525 0.758277
H  -1.676831 -0.055189 1.130018
H  -1.238744 -2.093052 0.059915
H  0.299541 -2.433368 -1.792524
H  -1.222583 -1.620554 -2.244127
Na  3.507553 1.329008 2.253005
25
5S1_1-2 transition_state zpe= -849.290548
O -2.082377 -1.329861 -0.253844
O -1.907604 1.529814 0.054339
O 1.155566 2.017629 0.698979
O 2.865881 0.686510 -0.914578
O -0.031440 -1.541225 -0.732631
O 1.330938 -0.581863 1.867355
C -1.152516 -0.520115 -0.817053
C -0.753732 0.662735 0.050041
C 0.554855 1.327090 -0.385178
C 1.526162 0.287012 -1.029402
C 1.389602 -1.168232 -0.503983
C 1.888585 -1.474760 0.893697
H -0.887779 -2.044764 -0.143758
H -1.657005 2.395099 0.402517
H 1.304896 1.369581 1.408819
H 2.906581 1.441007 -0.307624
H 1.631484 -0.844333 2.744806
H -1.304024 -0.276977 -1.875127
H -0.607864 0.266648 1.058309
H 0.355848 2.092774 -1.139415
H 1.273169 0.234741 -2.094990
H 1.948690 -1.817168 -1.180011
H 1.644917 -2.512931 1.142960
H 2.977592 -1.372012 0.856575
Na -3.722905 0.012538 0.374659
25
14B_1-6 local_minima zpe= -849.35761  
O 2.298198 -0.373607 -0.504973
O  0.581920 0.021768 2.687781
O  -0.015521 2.584431 0.462541
O  0.254265 1.048305 -1.652350
O  0.346600 -1.539675 0.007047
O  0.080260 -1.461871 -2.829088
C  1.403786 -0.731085 0.537503
C  0.892430 0.455593 1.374407
C  -0.299039 1.215558 0.717289
C  -0.698002 0.640825 -0.645415
C  -0.803844 -0.882546 -0.596762
C  -1.056320 -1.539657 -1.955622
H  1.892173 0.355629 -1.011808
H  -0.088933 -0.671331 2.667235
H  0.010864 3.088774 1.283305
H  0.294886 2.016691 -1.619865
H  0.164047 -0.542783 -3.119329
H  1.961052 -1.396010 1.196767
H  1.726515 1.149398 1.490923
H  -1.158142 1.118597 1.391493
H  -1.682219 1.031870 -0.922258
H  -1.668300 -1.112610 0.037822
H  -1.257526 -2.602086 -1.810940
H  -1.936530 -1.094350 -2.428427
Na  1.937379 -2.299828 -1.797276
25
14B_1-6 transition_state zpe= -849.292442
O 0.996720 1.911559 0.336683
O -2.274746 1.894481 -0.349085
O -2.810692 -0.854521 -0.662821
O -0.284368 -1.694659 -1.145012
O 0.525531 0.197325 1.547540
O 2.143957 -0.854431 -0.649830
C -0.178568 1.427128 0.789937
C -1.242637 0.934285 -0.184924
C -1.813804 -0.427672 0.244664
C -0.735468 -1.516585 0.204385
C 0.464700 -1.212053 1.126480
C 1.829821 -1.591587 0.544467
H 1.350360 0.894671 1.077072
H -2.635605 2.160489 0.506706
H -3.381214 -0.105168 -0.880886
H -1.065364 -1.862745 -1.691488
H 1.502291 -1.182321 -1.305177
H -0.609884 1.980416 1.632260
H -0.798607 0.827865 -1.175213
H -2.219731 -0.358091 1.265564
H -1.184654 -2.454766 0.544120
H 0.326526 -1.760616 2.060182
H 2.610679 -1.370232 1.273106
H 1.849057 -2.665267 0.340440
Na 2.540062 1.401513 -1.146958