25
1C4_1-2 local_minima eng= -849.556537824  
O -1.640435 2.477821 -0.197921
O 1.101921 2.722296 0.358027
O 1.772968 0.265467 1.289864
O 0.860962 -0.847913 -2.109044
O -1.430819 0.234906 -0.530521
O -0.496122 -1.077835 2.043634
C -0.863061 1.325185 0.143581
C 0.563490 1.577953 -0.331797
C 1.442208 0.344959 -0.087441
C 0.762920 -0.909770 -0.687848
C -0.746983 -1.029877 -0.382251
C -1.101607 -1.739812 0.918369
H -2.558075 2.196173 -0.310856
H 1.610112 2.372833 1.110286
H 1.075435 -0.224579 1.764713
H 1.752567 -1.086849 -2.384704
H -0.693244 -1.560403 2.854192
H -0.903927 1.180361 1.229225
H 0.533752 1.807544 -1.399335
H 2.391323 0.488828 -0.610422
H 1.270159 -1.799201 -0.296850
H -1.165522 -1.639606 -1.184834
H -2.189710 -1.741813 1.028398
H -0.751783 -2.776033 0.853247
Na -0.406528 4.369365 0.060289
25
1C4_1-2 transition_state zpe= -849.296316
O -1.761295 -1.534019 -0.479183
O -2.076921 1.157409 0.740555
O 0.665226 1.446225 1.587614
O 1.075028 1.269261 -2.091002
O 0.339765 -1.332687 -0.574619
O 2.197960 -0.840062 1.541172
C -0.849229 -0.800324 0.204392
C -0.964034 0.697919 -0.045271
C 0.333721 1.456651 0.214569
C 1.424675 0.917303 -0.753999
C 1.615790 -0.616337 -0.777674
C 2.618004 -1.176711 0.216061
H -0.549437 -1.746061 -1.172967
H -1.737712 1.458638 1.597121
H 1.217080 0.669502 1.791451
H 1.245069 2.205822 -2.241724
H 2.804681 -1.211672 2.190929
H -0.694879 -1.065766 1.255727
H -1.241959 0.836071 -1.093010
H 0.175286 2.507268 -0.049550
H 2.385169 1.361519 -0.469660
H 1.935680 -0.884398 -1.784639
H 2.666184 -2.262411 0.095763
H 3.603353 -0.750896 -0.005569
Na -3.672744 -0.483422 -0.023512
25
1C4_1-2 local_minima zpe= -849.350353  
O -1.272413 2.445157 0.106606
O  1.506569 2.396727 0.515147
O  1.897287 -0.109036 1.538900
O  0.754692 -1.135329 -1.738496
O  -1.349540 0.176703 -0.068741
O  -0.605235 -0.872334 2.642230
C  -0.623303 1.230989 0.503223
C  0.796119 1.284584 -0.062845
C  1.541934 -0.034038 0.148037
C  0.664494 -1.213641 -0.320925
C  -0.803903 -1.140494 0.160797
C  -1.095454 -1.666088 1.575540
H  -2.224718 2.279306 0.096675
H  1.973893 2.064553 1.296844
H  2.733820 -0.578244 1.634436
H  0.264525 -1.856828 -2.147271
H  0.360568 -0.849930 2.611604
H  -0.626782 1.158343 1.594494
H  0.722463 1.464307 -1.137204
H  2.447090 -0.031305 -0.463410
H  1.109279 -2.147606 0.047676
H  -1.384294 -1.778397 -0.513588
H  -2.178779 -1.695304 1.701889
H  -0.729563 -2.700959 1.637595
Na  0.148398 4.200595 0.204536
25
1C4_1-2 transition_state zpe= -849.289162
O -1.765307 -1.433635 -0.580520
O -1.996450 1.173161 0.812978
O 0.790308 1.334957 1.600813
O 1.062761 1.275201 -2.088755
O 0.331613 -1.289425 -0.685411
O 1.945290 -1.234252 1.610517
C -0.812798 -0.789444 0.145165
C -0.901089 0.730823 -0.003551
C 0.410337 1.470819 0.224824
C 1.469501 0.913729 -0.770238
C 1.643581 -0.618405 -0.768041
C 2.529454 -1.225970 0.327255
H -0.569216 -1.634868 -1.308820
H -1.672031 1.322291 1.712339
H 1.199069 2.149293 1.914343
H 1.431868 2.129705 -2.335307
H 1.806529 -0.326284 1.913140
H -0.656001 -1.134732 1.171594
H -1.194647 0.926734 -1.036780
H 0.260252 2.528735 -0.011209
H 2.445692 1.347515 -0.526317
H 2.041979 -0.891463 -1.745768
H 2.709608 -2.270716 0.070853
H 3.499195 -0.708799 0.310302
Na -3.661994 -0.448616 -0.037985
25
1C4_1-2 local_minima zpe= -849.34829  
O -1.344161 2.605391 -0.175195
O  1.331874 2.494366 0.698098
O  1.684465 -0.115195 1.337948
O  0.947752 -0.758491 -2.202138
O  -1.320513 0.380488 -0.694216
O  -0.922267 -0.974211 1.998658
C  -0.735488 1.349602 0.142023
C  0.755676 1.496703 -0.164359
C  1.496898 0.159308 -0.063405
C  0.712804 -0.947392 -0.810768
C  -0.797290 -0.963057 -0.508262
C  -1.269253 -1.630276 0.791256
H  -2.290097 2.453798 -0.305736
H  1.709020 2.027833 1.460550
H  2.512518 -0.591893 1.466256
H  0.200638 -0.296214 -2.599667
H  0.039382 -0.969308 2.098346
H  -0.915983 1.107134 1.192248
H  0.850165 1.864822 -1.188786
H  2.470279 0.256156 -0.549452
H  1.144580 -1.917349 -0.546269
H  -1.264474 -1.535314 -1.314783
H  -2.360003 -1.657725 0.770633
H  -0.915038 -2.670351 0.778265
Na  -0.011484 4.321175 0.508755
25
1C4_1-2 transition_state zpe= -849.289389
O -1.755356 -1.447752 -0.570556
O -1.998285 1.161608 0.819406
O 0.797499 1.340764 1.585719
O 0.972881 1.347336 -2.056288
O 0.342952 -1.295600 -0.676587
O 1.960972 -1.212803 1.613767
C -0.807895 -0.794213 0.151690
C -0.904819 0.724985 -0.002963
C 0.403350 1.473138 0.214713
C 1.453981 0.919972 -0.785176
C 1.647640 -0.614122 -0.767115
C 2.545128 -1.202034 0.331709
H -0.555848 -1.646085 -1.297164
H -1.669248 1.323450 1.714749
H 1.200045 2.160709 1.892750
H 1.696311 1.413115 -2.688659
H 1.805583 -0.304885 1.909369
H -0.647695 -1.134347 1.179284
H -1.205960 0.917321 -1.034689
H 0.254354 2.527040 -0.031681
H 2.422883 1.378721 -0.555535
H 2.050415 -0.907856 -1.738619
H 2.744982 -2.244769 0.081419
H 3.505442 -0.666935 0.311812
Na -3.653716 -0.455477 -0.029443
25
1C4_1-2 local_minima zpe= -849.345431  
O -1.213174 2.449830 0.492421
O  1.549658 2.362144 0.678904
O  1.746348 -0.395124 1.678435
O  0.772957 -1.014023 -1.705069
O  -1.329996 0.224181 0.065845
O  -0.761725 -1.144399 2.651145
C  -0.558322 1.194888 0.716489
C  0.829395 1.248057 0.086013
C  1.531805 -0.100007 0.302046
C  0.645491 -1.207966 -0.299963
C  -0.835265 -1.133816 0.148647
C  -1.203655 -1.806706 1.481408
H  -2.157210 2.264668 0.393088
H  2.436132 2.401237 0.299087
H  2.493754 0.104933 2.020799
H  0.367147 -1.746551 -2.180591
H  0.204723 -1.152942 2.674716
H  -0.510524 1.000174 1.791161
H  0.711416 1.416114 -0.987561
H  2.481129 -0.116627 -0.244219
H  1.062165 -2.174741 0.004352
H  -1.413329 -1.660622 -0.616848
H  -2.292701 -1.830137 1.546745
H  -0.853804 -2.848412 1.445072
Na  0.132986 4.137714 1.038602
25
1C4_1-2 transition_state zpe= -849.286616
O -1.765084 -1.334376 -0.756202
O -2.055785 1.094248 0.848027
O 0.858162 1.009790 1.746368
O 1.075940 1.690353 -1.780012
O 0.327420 -1.152794 -0.807002
O 2.037236 -1.490113 1.409486
C -0.836784 -0.740494 0.039591
C -0.907108 0.782832 0.027598
C 0.411424 1.425587 0.462034
C 1.485758 1.035493 -0.582210
C 1.646977 -0.486598 -0.822687
C 2.569404 -1.264579 0.127381
H -0.556476 -1.471496 -1.467932
H -2.191269 2.049684 0.871497
H 0.308669 1.393444 2.438351
H 1.840930 1.904942 -2.323772
H 1.884022 -0.642427 1.849700
H -0.696134 -1.167127 1.036709
H -1.098522 1.096724 -1.002820
H 0.326511 2.517460 0.422217
H 2.447751 1.420715 -0.229401
H 2.010874 -0.616733 -1.843686
H 2.743900 -2.250352 -0.306801
H 3.536657 -0.741658 0.159043
Na -3.690732 -0.594862 -0.036242
25
1S5_1-2 local_minima zpe= -849.351744  
O -1.678106 2.630808 0.360913
O  0.960202 3.034549 -0.355155
O  2.464626 1.096879 0.343911
O  1.517166 -1.753463 -0.429883
O  -1.417058 0.346580 0.393653
O  -1.005546 -2.463864 1.411451
C  -0.732555 1.557615 0.537661
C  0.352503 1.747453 -0.522561
C  1.398331 0.613967 -0.471855
C  0.768569 -0.667573 0.081233
C  -0.723113 -0.733222 -0.299743
C  -1.386232 -2.041456 0.110055
H  -2.546529 2.303776 0.630263
H  1.856381 2.868465 -0.008533
H  3.236950 0.528580 0.243278
H  1.397699 -2.518472 0.145971
H  -1.568895 -2.042729 2.067838
H  -0.318273 1.643413 1.550238
H  -0.141108 1.740687 -1.498035
H  1.762423 0.411662 -1.484407
H  0.829251 -0.638557 1.174238
H  -0.854380 -0.609295 -1.382548
H  -2.471645 -1.940053 0.012523
H  -1.062200 -2.821681 -0.581491
Na  -0.638460 4.595929 -0.099013
25
1S5_1-2 transition_state zpe=-849.296295
O -1.780953 -1.740393 0.160511
O -2.423985 1.086447 -0.147928
O -0.344045 2.416791 0.749026
O 2.389035 1.569427 -0.494645
O 0.319927 -1.392885 0.164095
O 3.249956 -0.987332 0.813196
C -0.990337 -0.692509 0.508307
C -1.139135 0.515718 -0.413340
C 0.016300 1.518275 -0.294971
C 1.332997 0.778413 0.005762
C 1.353280 -0.648369 -0.597313
C 2.689493 -1.353229 -0.440582
H -0.501056 -2.127140 -0.202606
H -2.274583 1.894912 0.371255
H 0.225500 3.194435 0.726867
H 3.195955 1.341954 -0.015076
H 3.996123 -1.559086 1.020207
H -0.957443 -0.440666 1.573655
H -1.170132 0.130862 -1.437074
H 0.131432 2.060371 -1.239704
H 1.413859 0.663042 1.090938
H 1.070575 -0.651458 -1.653426
H 2.536152 -2.434995 -0.520697
H 3.333769 -1.037172 -1.269589
Na -3.805020 -0.851027 -0.091451
25
2H3_1 local_minima zpe= -849.327351 
O -0.027080 1.878670 -1.956597
O  0.750144 1.537379 1.602775
O  2.848119 -0.021749 0.229402
O  0.921288 -2.186265 -0.602368
O  -1.292513 0.642163 -0.406882
O  -1.291790 -0.419984 2.179990
C  -0.401456 1.681038 -0.545854
C  0.910793 1.477682 0.206372
C  1.524900 0.147921 -0.246381
C  0.605922 -1.014776 0.136356
C  -0.899500 -0.738544 -0.139008
C  -1.752135 -1.166373 1.044487
H  -0.848585 1.953765 -2.459351
H  0.007126 0.973618 1.894506
H  2.860405 0.174920 1.176815
H  1.749162 -2.554234 -0.271788
H  -1.888613 -0.534759 2.926212
H  -0.918230 2.583685 -0.214871
H  1.588018 2.307348 -0.036665
H  1.605733 0.105084 -1.340234
H  0.739467 -1.198857 1.207020
H  -1.175679 -1.322263 -1.019026
H  -2.802492 -0.947863 0.835424
H  -1.629387 -2.242300 1.209152
Na  2.086384 2.024694 -2.669488
25
2H3_1 transition_state zpe= -849.287666
O -2.212403 -0.478854 -0.330992
O 0.330920 0.353528 2.185275
O 0.606698 2.681608 0.451363
O 1.856205 1.291533 -1.804319
O -0.270202 -1.219392 -0.678726
O 1.936949 -1.697680 1.057850
C -1.120714 -0.667549 0.484805
C -0.505279 0.599518 1.072775
C 0.199394 1.411130 -0.021768
C 1.407170 0.664982 -0.612694
C 1.111568 -0.802380 -0.995525
C 2.053183 -1.809529 -0.365096
H -1.271584 -0.875498 -1.175641
H 0.979341 -0.337701 1.965564
H 0.998265 2.567342 1.328566
H 2.088194 2.206124 -1.597262
H 2.540134 -2.308945 1.493706
H -1.206536 -1.478621 1.211727
H -1.339112 1.197209 1.453353
H -0.509276 1.607188 -0.831902
H 2.206453 0.676525 0.137349
H 1.171553 -0.887101 -2.080754
H 1.789096 -2.818901 -0.693520
H 3.071442 -1.577847 -0.697036
Na -4.306840 -0.162977 -0.448430
25
3OB_1-4 local_minima zpe= -849.339942  
O -1.209984 1.320081 -1.919727
O  1.366519 2.588056 0.088627
O  1.272858 0.436625 1.609898
O  0.678730 -1.360291 -1.514217
O  -1.345216 0.614660 0.316292
O  -0.590452 -1.572164 2.461724
C  -0.742855 1.516980 -0.545601
C  0.806605 1.456139 -0.559083
C  1.332186 0.230950 0.214262
C  0.488361 -1.011283 -0.104147
C  -1.014980 -0.781395 0.153733
C  -1.523787 -1.508506 1.409314
H  -2.110627 1.664827 -1.970958
H  1.466737 3.328220 -0.518374
H  1.647279 1.307332 1.802269
H  1.424180 -1.967564 -1.580256
H  -0.250902 -0.688513 2.657769
H  -1.064099 2.503292 -0.210963
H  1.155658 1.400845 -1.595225
H  2.368148 0.047069 -0.098457
H  0.828620 -1.841576 0.514716
H  -1.580809 -1.169262 -0.703855
H  -2.460989 -1.025547 1.710971
H  -1.747587 -2.544834 1.144247
Na  -0.503591 -0.424141 -3.182959
25
3OB_1-4 transition_state zpe= -849.284261
O 1.890731 -0.800829 -1.214131
O 1.533483 2.520178 0.008000
O -0.957431 2.008397 0.581980
O 0.247567 -1.309124 1.478975
O -0.176517 -0.294023 -1.487128
O -3.417061 -0.736686 0.082260
C 1.221686 0.382791 -1.132722
C 1.286029 1.138599 0.203618
C -0.010858 1.071576 1.041518
C -0.682643 -0.301988 0.961363
C -1.137953 -0.688253 -0.447009
C -2.511947 -0.145641 -0.843983
H 0.681208 -1.088075 -1.638364
H 2.465544 2.690272 -0.163749
H -0.517087 2.864942 0.494416
H -0.109860 -1.641910 2.309180
H -4.304266 -0.394689 -0.066777
H 1.342942 1.054720 -1.986060
H 2.097983 0.682875 0.780963
H 0.259776 1.271333 2.085851
H -1.578609 -0.298256 1.582769
H -1.195820 -1.778735 -0.486227
H -2.523695 0.943669 -0.792300
H -2.715754 -0.467345 -1.870984
Na 2.195053 -2.153146 0.495902
25
3S1_1-4 local_minima zpe= -849.346761 
O -1.527653 1.742096 -1.236813
O 1.189430 2.725881 0.692695
O 1.750091 0.223986 1.385806
O 0.566254 -0.606490 -2.023179
O -1.220555 0.377689 0.643510
O -0.001446 -1.830297 1.996324
C -0.854365 1.584515 0.046198
C 0.672979 1.747088 -0.169711
C 1.430701 0.406966 0.023384
C 0.629381 -0.762927 -0.566353
C -0.816451 -0.832516 -0.015492
C -1.015352 -1.949752 0.999392
H -2.453998 1.949800 -1.062905
H 1.534733 2.264849 1.474398
H 1.127430 -0.390104 1.816446
H 1.302863 -1.094063 -2.408404
H -0.211623 -2.362493 2.770357
H -1.199435 2.366479 0.720735
H 0.839776 2.116789 -1.187960
H 2.382902 0.479607 -0.510418
H 1.144812 -1.700197 -0.351998
H -1.489749 -1.031725 -0.857589
H -2.012768 -1.848658 1.435629
H -0.943849 -2.917698 0.489424
Na -0.634107 0.971173 -3.133476
25
3S1_1-4 transition_state zpe= -849.286331
O 1.882767 0.766083 -1.079304
O -1.407095 1.972716 -0.225098
O -1.334002 0.535353 2.039493
O 1.442262 -1.413584 0.894951
O 0.128817 -0.359569 -1.609231
O -2.722863 -0.461847 -0.179047
C 0.566812 1.092904 -1.129390
C -0.117135 1.516995 0.154405
C -0.165061 0.404078 1.269534
C 0.027250 -1.054110 0.767163
C -0.443240 -1.335264 -0.665808
C -1.959484 -1.455195 -0.842111
H 1.307110 -0.307359 -1.579682
H -1.817886 2.405936 0.534142
H -2.078817 0.194539 1.509834
H 1.495218 -2.286223 1.300098
H -2.608231 0.392819 -0.622471
H 0.260125 1.714311 -1.973616
H 0.468570 2.362137 0.535441
H 0.658081 0.586168 1.963393
H -0.542688 -1.690654 1.447141
H -0.013333 -2.283721 -0.998917
H -2.181842 -1.484029 -1.913248
H -2.267020 -2.411684 -0.411982
Na 3.267889 -0.047446 0.377545
25
4C1_1 local_minima zpe= -849.327584  
O -0.477784 1.679452 -1.815840
O  0.870908 1.667884 1.589060
O  2.854229 0.113116 0.233332
O  1.119690 -2.188052 -0.439724
O  -1.321942 0.489675 0.041329
O  -1.497991 -1.570256 1.946145
C  -0.569598 1.575903 -0.355455
C  0.859635 1.518491 0.182288
C  1.522922 0.197416 -0.231669
C  0.672835 -1.003281 0.200249
C  -0.804573 -0.845779 -0.209600
C  -1.709229 -1.796228 0.556891
H  -1.381495 1.749512 -2.151589
H  0.154329 1.151327 1.984901
H  2.871621 0.402938 1.156692
H  1.965793 -2.451039 -0.059612
H  -2.091428 -2.127433 2.458834
H  -1.091121 2.458577 0.018169
H  1.436974 2.370176 -0.196677
H  1.600937 0.123204 -1.327626
H  0.727767 -1.106694 1.288887
H  -0.890325 -1.064821 -1.279497
H  -2.748687 -1.598529 0.273352
H  -1.447395 -2.820496 0.270815
Na  1.393927 1.784936 -3.033658
25
4C1_1 transition_state zpe= -849.287666
O -2.212186 -0.480390 -0.331406
O 0.330276 0.353389 2.185283
O 0.605076 2.681640 0.451640
O 1.856053 1.292550 -1.803702
O -0.269387 -1.219488 -0.679115
O 1.937590 -1.697111 1.057812
C -1.120404 -0.668549 0.484421
C -0.505864 0.598877 1.072619
C 0.198601 1.410970 -0.021703
C 1.406966 0.665538 -0.612338
C 1.112188 -0.801904 -0.995544
C 2.054176 -1.808712 -0.365122
H -1.270763 -0.876170 -1.176116
H 0.979207 -0.337375 1.965639
H 0.996425 2.567522 1.328960
H 2.087211 2.207310 -1.596459
H 2.540723 -2.308409 1.493699
H -1.205707 -1.479820 1.211175
H -1.340139 1.196020 1.453096
H -0.509936 1.606686 -0.832032
H 2.206013 0.677344 0.137951
H 1.172449 -0.886330 -2.080776
H 1.790582 -2.818157 -0.693720
H 3.072387 -1.576536 -0.696864
Na -4.306528 -0.163103 -0.448423
25
5S1_1-4 local_minima zpe= -849.343383  
O -0.378779 1.880253 -1.773691
O  0.708913 1.470731 1.706605
O  2.617041 -0.110146 0.653879
O  0.802175 -1.109775 -2.072872
O  -1.350203 0.481452 -0.147805
O  -0.345290 -1.033845 2.126254
C  -0.555708 1.601573 -0.346942
C  0.824567 1.498848 0.302739
C  1.603154 0.273452 -0.236308
C  0.698684 -0.937516 -0.620116
C  -0.796810 -0.854479 -0.230212
C  -1.136746 -1.576060 1.068132
H  -1.143422 2.396567 -2.055105
H  0.182975 0.695808 1.984568
H  2.404836 0.262707 1.523553
H  0.854755 -2.048541 -2.279137
H  -0.593120 -1.429214 2.969097
H  -1.107301 2.433367 0.090917
H  1.386689 2.404883 0.071182
H  2.106259 0.571655 -1.165408
H  1.140204 -1.813820 -0.145871
H  -1.360330 -1.363075 -1.018715
H  -2.203658 -1.440709 1.268422
H  -0.930535 -2.645998 0.945277
Na  0.741650 0.711881 -3.358442
25
5S1_1-4 transition_state zpe= -849.286581
O 1.767995 0.351717 -1.396532
O -1.429443 1.935555 -0.540878
O -0.943153 1.256149 1.983564
O 1.470650 -1.166832 1.206169
O -0.030257 -0.837251 -1.414994
O -2.716245 -0.420238 -0.218697
C 0.458893 0.702147 -1.440742
C -0.109101 1.517482 -0.294728
C 0.046618 0.813263 1.093386
C 0.073232 -0.743923 1.066189
C -0.510609 -1.448754 -0.174156
C -2.016609 -1.660107 -0.232998
H 1.145469 -0.798498 -1.497631
H -2.007481 1.154449 -0.627792
H -1.592178 1.773078 1.481632
H 1.514522 -1.883900 1.847844
H -3.664555 -0.572251 -0.298462
H 0.081639 1.031283 -2.411640
H 0.483186 2.437621 -0.275671
H 1.017843 1.100818 1.513546
H -0.478443 -1.071651 1.948640
H -0.086040 -2.456276 -0.197999
H -2.238543 -2.218754 -1.147520
H -2.303251 -2.272237 0.630526
Na 3.228810 -0.023375 0.180342
25
5S1_1-4 local_minima zpe= -849.340387  
O -0.796695 2.248356 -1.426551
O  0.774558 1.484757 1.776536
O  2.330915 -0.243030 0.536714
O  0.342031 -0.496666 -2.333023
O  -1.508256 0.547703 0.038441
O  -0.128717 -1.109756 2.079621
C  -0.764911 1.714783 -0.063901
C  0.696557 1.581855 0.374250
C  1.417757 0.388097 -0.337004
C  0.464596 -0.698313 -0.889914
C  -0.926665 -0.749682 -0.238625
C  -0.989109 -1.584067 1.045853
H  -1.636387 2.713791 -1.522094
H  0.297229 0.684050 2.075774
H  2.459752 0.337901 1.302255
H  0.225371 -1.355065 -2.753816
H  0.741407 -1.518642 1.995917
H  -1.260387 2.439059 0.582771
H  1.207786 2.511685 0.119875
H  1.973242 0.777461 -1.201910
H  0.964944 -1.656132 -0.734428
H  -1.608326 -1.227732 -0.950968
H  -2.006274 -1.523678 1.434391
H  -0.776019 -2.632508 0.810698
Na  0.215600 1.515774 -3.290862
25
5S1_1-4 transition_state zpe= -849.286580
O 1.767995 0.351099 -1.396548
O -1.429551 1.935212 -0.541842
O -0.943104 1.257299 1.982985
O 1.470530 -1.166123 1.206864
O -0.030149 -0.837937 -1.414578
O -2.716371 -0.420476 -0.218206
C 0.458851 0.701339 -1.441081
C -0.109181 1.517318 -0.295501
C 0.046577 0.813861 1.092966
C 0.073113 -0.743320 1.066522
C -0.510605 -1.448808 -0.173489
C -2.016576 -1.660257 -0.232543
H 1.145659 -0.799267 -1.497220
H -2.007608 1.154040 -0.628035
H -1.592133 1.773992 1.480815
H 1.514431 -1.882822 1.848950
H -3.664653 -0.572624 -0.298037
H 0.081683 1.029988 -2.412178
H 0.483080 2.437483 -0.276995
H 1.017826 1.101598 1.512927
H -0.478630 -1.070631 1.949087
H -0.086038 -2.456346 -0.196688
H -2.238281 -2.218762 -1.147210
H -2.303307 -2.272579 0.630814
Na 3.229099 -0.023405 0.180285
25
14B_1-2 local_minima zpe= -849.352082  
O -1.067982 2.773428 -0.467886
O  1.635488 2.544911 0.321776
O  2.733273 0.279282 0.539499
O  1.176463 -2.135828 0.317641
O  -1.150699 0.506051 -0.785650
O  -2.002870 -0.729516 1.685186
C  -0.508677 1.521474 -0.072104
C  0.965823 1.538634 -0.454295
C  1.571864 0.118937 -0.261154
C  0.574251 -0.847538 0.385682
C  -0.782459 -0.838653 -0.361586
C  -1.915448 -1.442772 0.451534
H  -2.023629 2.661235 -0.561247
H  2.424109 2.131774 0.715334
H  3.183130 -0.569635 0.625731
H  0.929924 -2.660807 1.085641
H  -2.761082 -1.043208 2.187760
H  -0.650237 1.395824 1.007818
H  1.027253 1.817183 -1.510404
H  1.846508 -0.286386 -1.240556
H  0.427723 -0.558070 1.429872
H  -0.665692 -1.415105 -1.282262
H  -2.843019 -1.357297 -0.124010
H  -1.710241 -2.508365 0.617676
Na  0.426222 4.414447 0.110000
25
14B_1-2 transition_state zpe=-849.296295
O -1.780996 -1.740365 0.160755
O -2.423985 1.086410 -0.148043
O -0.344088 2.416716 0.749096
O 2.389013 1.569418 -0.494640
O 0.319873 -1.392903 0.164042
O 3.250130 -0.987122 0.813054
C -0.990317 -0.692481 0.508327
C -1.139115 0.515689 -0.413373
C 0.016296 1.518256 -0.294931
C 1.332994 0.778387 0.005784
C 1.353271 -0.648389 -0.597309
C 2.689478 -1.353277 -0.440569
H -0.501215 -2.127105 -0.202568
H -2.274615 1.894988 0.370970
H 0.225513 3.194323 0.727047
H 3.195997 1.341768 -0.015258
H 3.995911 -1.559254 1.020409
H -0.957280 -0.440587 1.573656
H -1.170048 0.130791 -1.437094
H 0.131440 2.060395 -1.239640
H 1.413881 0.663018 1.090959
H 1.070596 -0.651411 -1.653430
H 2.536090 -2.435051 -0.520429
H 3.333682 -1.037428 -1.269711
Na -3.805015 -0.850982 -0.091509
25
14B_1-2 local_minima zpe= -849.345932  
O -1.325226 2.657204 -0.775653
O  1.431077 2.785602 -0.353922
O  2.607894 0.738063 0.687959
O  1.210318 -2.027227 0.427758
O  -1.253347 0.378606 -0.725569
O  -1.861673 -0.603704 1.882204
C  -0.646542 1.530970 -0.220982
C  0.788100 1.558785 -0.725559
C  1.570395 0.312092 -0.204576
C  0.650464 -0.727095 0.463303
C  -0.738556 -0.872827 -0.200980
C  -1.756611 -1.475234 0.754273
H  -2.273257 2.467300 -0.768444
H  2.239028 2.539379 0.133351
H  2.310687 0.669214 1.604035
H  1.966672 -2.085554 1.021618
H  -2.499402 -0.961974 2.507173
H  -0.720109 1.575103 0.873164
H  0.731827 1.512628 -1.817251
H  2.084351 -0.162060 -1.040946
H  0.487937 -0.411029 1.504620
H  -0.628870 -1.535513 -1.062372
H  -2.715577 -1.561830 0.232977
H  -1.416178 -2.474280 1.047314
Na  0.056596 4.463381 -0.903498
25
14B_1-2 transition_state zpe=-849.296317
O -1.761357 -1.533743 -0.480165
O -2.077014 1.157376 0.739878
O 0.664388 1.446347 1.587422
O 1.076383 1.268922 -2.090928
O 0.339878 -1.332782 -0.574977
O 2.197446 -0.839742 1.541890
C -0.849453 -0.800383 0.203897
C -0.964021 0.697890 -0.045826
C 0.333621 1.456697 0.214155
C 1.425103 0.917098 -0.753634
C 1.616040 -0.616531 -0.777236
C 2.617753 -1.176918 0.216994
H -0.549297 -1.745197 -1.173871
H -1.737787 1.460105 1.595905
H 1.216892 0.670138 1.791459
H 1.245666 2.205669 -2.241369
H 2.803747 -1.211535 2.191936
H -0.695455 -1.065908 1.255253
H -1.241802 0.835941 -1.093623
H 0.175407 2.507310 -0.050126
H 2.385444 1.361300 -0.468733
H 1.936576 -0.884645 -1.783983
H 2.665658 -2.262667 0.097034
H 3.603287 -0.751450 -0.004480
Na -3.672763 -0.483383 -0.022770