113
DippTerPCN_K_18c6 @PBE0-D3/def2-SVP
P     6.6600447174     2.6766146879     12.0553980586
N     3.9335394548     3.6925163045     11.8764834547
K     4.7828566314     6.3272817804     11.9924840419
O     2.5813073537     7.3210913144     10.5823524104
O     5.0183315817     8.6598440721     10.2341154676
O     7.2694304033     7.547689966     11.4871488587
O     6.9420863299     6.2643127674     13.952258126
O     4.3801179748     5.4324295439     14.635879898
O     2.1225082566     6.1518995922     13.1148559642
C     6.856137536     1.4943264562     10.6692940281
C     6.218912156     1.5379644679     9.4023336239
C     6.4685027325     0.5283012853     8.464555266
H     5.9647594002     0.5839767498     7.4959147953
C     7.3616530876     -0.5066092768     8.7214997999
H     7.5404942406     -1.282971076     7.974390212
C     8.0502832901     -0.5131783022     9.9321761764
H     8.7903749113     -1.2891357685     10.1461719626
C     7.8147114077     0.4705841794     10.8924559482
C     5.3631615993     2.6858762047     8.9779320384
C     5.9919215313     3.9027596173     8.6220252198
C     5.1960473544     4.9744818723     8.2096672918
H     5.6702156046     5.915111782     7.9190440865
C     3.8103506779     4.8504094512     8.1281760931
H     3.1997235365     5.6951934603     7.7981962604
C     3.2047904185     3.6469273763     8.4609910041
H     2.1178055958     3.5555373489     8.398304701
C     3.9635134063     2.5543350834     8.8943140497
C     7.506826431     4.0114296233     8.6170483361
H     7.8691371564     3.3711065022     9.4350135369
C     8.0313742297     5.4142009182     8.8910573553
H     7.8099437885     6.1086355882     8.0626577264
H     9.1269533768     5.3890808442     8.998927291
H     7.6117072503     5.832717855     9.8165228617
C     8.0797960542     3.4704237749     7.3054787098
H     7.7710306692     2.430178599     7.1329102089
H     9.1814664838     3.4968110464     7.3228026563
H     7.7371087109     4.0754919883     6.4499999592
C     3.2686227698     1.2592396697     9.2733208531
H     4.0026208526     0.6559977545     9.8306860429
C     2.865740315     0.4696633392     8.0266905502
H     2.1464416198     1.041165465     7.4172558417
H     2.3892794452     -0.4839916989     8.3049395551
H     3.7332304152     0.2417956883     7.3909548281
C     2.0652219665     1.4766132774     10.1888842404
H     2.3446907385     2.0801933661     11.0638770123
H     1.6743913911     0.5072744609     10.5365964512
H     1.2407445415     1.9874728836     9.6646104495
C     8.619069951     0.4652284782     12.150162701
C     9.8653268492     1.1227190531     12.1730306394
C     10.6238755116     1.091380989     13.348467022
H     11.5944616846     1.5945393348     13.3779044587
C     10.1604928592     0.4286887986     14.4786896959
H     10.7667994869     0.4068210646     15.3881592698
C     8.9198406808     -0.2021825117     14.4528389602
H     8.5563937883     -0.7121857414     15.3486374186
C     8.1298008031     -0.1854479413     13.3015260817
C     10.3852096684     1.8774398262     10.9628514445
H     9.6358048786     1.7688576039     10.1645792896
C     10.5175616155     3.3721067435     11.2540022675
H     9.5498876661     3.7829973711     11.5794564536
H     10.8389286613     3.9170766422     10.3515290492
H     11.2596583034     3.567499266     12.0454648879
C     11.6912116206     1.281859972     10.4413163136
H     12.4983555797     1.3574492413     11.1879196946
H     12.0261245437     1.8085963314     9.5333609009
H     11.5670050627     0.2173310877     10.1913944748
C     6.7761431352     -0.8674337269     13.288559775
H     6.2557879882     -0.5233789729     12.381861607
C     6.9328458184     -2.384384279     13.1859561705
H     7.5013494104     -2.6632832864     12.2857945622
H     5.9494048107     -2.8786721518     13.1342750393
H     7.4695118903     -2.7888347946     14.0598801069
C     5.9114816515     -0.4611571779     14.478624666
H     6.330904163     -0.8121605033     15.4356349171
H     4.9028123177     -0.8937392109     14.384543359
H     5.8133713779     0.6340040743     14.5175902625
C     5.011054473     3.2238445666     11.8351299448
C     2.6674992685     8.5335277755     9.8934785271
H     2.5026649458     9.385818673     10.582916961
H     1.8976283759     8.5936108961     9.0983802736
C     4.0211918424     8.6512627194     9.2488889609
H     4.1751578877     7.8039985295     8.5540773647
H     4.0518074176     9.5858286162     8.6537590207
C     6.3082919506     8.7811106492     9.6994176575
H     6.4099489474     9.7301509339     9.1357293493
H     6.5152083656     7.9510558974     8.9981419774
C     7.3272900642     8.7680072318     10.8056580194
H     8.3277450382     8.919931625     10.3549055209
H     7.1418074809     9.6091121263     11.5030310014
C     8.3301337796     7.3566943262     12.3894939409
H     8.3970038628     8.2188460749     13.0814249791
H     9.2903868521     7.2779310459     11.8433724167
C     8.1022661893     6.098725771     13.1793989772
H     8.0002887026     5.2205087412     12.5110403298
H     8.9858120306     5.9251042798     13.8251351357
C     6.7188974909     5.2201115888     14.866295186
H     7.5362777387     5.1767400263     15.6135580719
H     6.6843311685     4.2434637304     14.3464508671
C     5.4158719252     5.4711980805     15.5742387001
H     5.2751884808     4.689409321     16.3464504519
H     5.4453013867     6.4535628219     16.0880842936
C     3.0897839974     5.4712994249     15.1741992487
H     2.8725825304     6.4700088168     15.6051081695
H     2.9833013835     4.7246824666     15.9857793853
C     2.0977265734     5.1415774544     14.0921758709
H     2.367855558     4.1711825614     13.640183247
H     1.0865281581     5.0643885759     14.5408131013
C     1.3508701128     5.8422332005     11.9832915029
H     0.3131393581     5.5853054508     12.2763096829
H     1.7848987756     4.9776055248     11.4474859124
C     1.3004782232     7.0501177957     11.0890363869
H     0.5894414629     6.8632549179     10.2602535846
H     0.9284310269     7.917951297     11.6682421862
106
DippTerPCN_Na_15c5 @PBE0-D3/def2-SVP
P     7.5236750178     6.866023685     8.7884081562
Na     5.5580339162     4.2790432374     4.8120390613
N     6.775196968     5.1254954671     6.5763686443
O     5.8340024441     2.0086784014     5.7307320357
O     7.7614537872     3.2806593858     4.1919706508
O     6.8019801244     5.7017513974     3.2251239956
O     4.1607339956     5.0958373309     2.6871732564
O     3.9292083071     2.5588692581     3.8092350818
C     6.0803024755     7.9217053896     9.1714085885
C     6.3853820991     8.9808498806     10.0751694249
C     5.4098511877     9.8817090801     10.494413757
H     5.69786931     10.6775899793     11.1868095519
C     4.0927594076     9.7700494053     10.0518648448
H     3.3278657797     10.4747535381     10.3849527391
C     3.7706316865     8.7263181373     9.1934235901
H     2.73845691     8.5966648827     8.8541303104
C     4.7294141141     7.8037151327     8.7512475049
C     7.7695939089     9.1229575295     10.6149155558
C     8.1159752334     8.4649901262     11.8123913024
C     9.4022654818     8.6435292665     12.3306312024
H     9.6826752136     8.1436934148     13.2618421244
C     10.3311795497     9.443889058     11.6747105656
H     11.332317128     9.5758566284     12.0936504024
C     9.9892096609     10.0671811396     10.4786684416
H     10.729521237     10.6824996188     9.960295612
C     8.7149595404     9.9102461297     9.9273874621
C     7.1238352912     7.5714250439     12.5334634586
H     6.2233076131     7.5158558478     11.9032940625
C     7.650924486     6.1458237658     12.6880550854
H     7.9170558066     5.7293129574     11.7048275442
H     6.8824955568     5.498632715     13.1416299549
H     8.5418453356     6.1061247013     13.3359960312
C     6.7047504529     8.1750202251     13.8729276847
H     7.5642353595     8.2718773377     14.5563314781
H     5.9510986539     7.5427181926     14.369421711
H     6.2720076215     9.1778659931     13.7366051964
C     8.3621250828     10.5793631635     8.6130390763
H     7.3780225801     10.1900879954     8.3106057786
C     8.2252618371     12.0915810842     8.7842753581
H     7.4649476778     12.3361982951     9.5416147961
H     7.9288120197     12.5698019004     7.8366325611
H     9.1768169904     12.5449933533     9.1072169331
C     9.346320447     10.2150830247     7.5039585868
H     10.3575090972     10.6051526735     7.7052745599
H     9.0146762712     10.6381262054     6.5418223301
H     9.4077270723     9.1215705277     7.3983354957
C     4.2139067947     6.7012624854     7.8884200493
C     4.0052979518     5.4252868593     8.4514613
C     3.4007925614     4.4308756514     7.6760430869
H     3.2257813219     3.4439941567     8.111510782
C     3.0078479904     4.6864314933     6.3673095306
H     2.5237044089     3.9056862759     5.7741422914
C     3.241789028     5.9425219042     5.8064720578
H     2.9459835104     6.1302746563     4.7734074945
C     3.849141763     6.9619155314     6.5473563469
C     4.3978875316     5.1331553526     9.8865092886
H     5.1323881391     5.8970416353     10.1782189022
C     3.1913839742     5.2720722831     10.8144596114
H     2.7522718986     6.2783625323     10.7400916883
H     3.4856729801     5.1068581789     11.8633966491
H     2.4068211325     4.5393699003     10.5618425406
C     5.0895469325     3.7825277388     10.0434586236
H     4.401188821     2.9371000723     9.8771183901
H     5.4909067092     3.68066847     11.0636506982
H     5.9278903933     3.6926883781     9.3366795985
C     4.1622709012     8.305079521     5.9074257328
H     3.9131930424     9.0801939743     6.6494978936
C     5.660910515     8.4350805186     5.6176798395
H     6.2611821004     8.3525388759     6.5349818305
H     5.878544934     9.4119798876     5.1561401536
H     6.0079724713     7.6403768905     4.9385535765
C     3.3415404825     8.5951318438     4.6558173037
H     3.5933839864     7.9081119859     3.8310720813
H     3.5424351476     9.6179068651     4.3021488951
H     2.2601004279     8.5082869627     4.8438944347
C     6.9479084248     5.8657617697     7.4727487985
C     7.0705839369     1.4070558858     5.4413137255
H     7.0199399629     0.8291744962     4.4984206284
H     7.3636646633     0.7132557536     6.2518262975
C     8.1063171098     2.4888723179     5.3026829927
H     8.1233051089     3.1092511204     6.2166922424
H     9.1024481144     2.0259534392     5.1610954253
C     8.6040801694     4.3916617677     4.0082464473
H     9.6362219745     4.06736544     3.7712187928
H     8.6212669129     5.008079665     4.9252593239
C     8.0658775353     5.204914033     2.8636291169
H     8.7627644552     6.0359821975     2.6459514206
H     7.994774458     4.5693751638     1.9590293773
C     6.0849038859     6.3479154199     2.2062880818
H     6.7533739068     6.7039062188     1.403031323
H     5.5955283948     7.2278273854     2.6534916807
C     5.02891927     5.4314937587     1.6358553378
H     4.4792812256     5.9472359909     0.8242548188
H     5.502008377     4.5281837198     1.2023350472
C     3.1109909435     4.224429207     2.3617077504
H     2.7289889533     4.4203855699     1.3428110952
H     2.2973817824     4.4340232458     3.0735200262
C     3.5083285638     2.7710431871     2.4913580582
H     2.635110643     2.1354649799     2.2441604319
H     4.3171053436     2.5084303393     1.7795313075
C     4.2156584113     1.2241184392     4.1312676831
H     4.9812897027     0.8186108324     3.4401266527
H     3.3122500973     0.5905613682     4.0324738272
C     4.7081776126     1.1937174378     5.5617122155
H     3.9262969995     1.598167547     6.2227591824
H     4.9075004722     0.1510939185     5.8708206749
115
DippTerPO2CN_K_18c6 P-CN isomer @PBE0-D3/def2-SVP
C     0.2170254095     1.2626014121     13.721969071
C     0.4509820054     0.353130984     14.7786069039
C     1.1191341835     -0.8469774125     14.5093837012
H     1.3089706923     -1.536742218     15.334948238
C     1.5523422658     -1.1531707597     13.2245806901
H     2.0762080703     -2.0925173727     13.0316131578
C     1.3325907913     -0.2514184947     12.1898358953
H     1.6911968277     -0.4702858133     11.1814369462
C     0.6683034472     0.9594722915     12.4170477004
C     0.0799291501     0.6158374006     16.205318644
C     -1.1396549818     0.1400176674     16.7203963906
C     -1.4195446509     0.3453290594     18.0761738617
H     -2.3627310029     -0.0163205564     18.4912746386
C     -0.5156250126     1.0016509994     18.9024709821
H     -0.7473275309     1.1467150421     19.9609974801
C     0.6809920398     1.4803014291     18.3774148114
H     1.3814377853     2.0101103012     19.0278668151
C     0.991769388     1.3065802823     17.0280860633
C     -2.1327978256     -0.5986594334     15.841377677
H     -1.9172566451     -0.31864781     14.7978059415
C     -3.5821391904     -0.2103013421     16.1210303503
H     -4.2445361964     -0.6404822784     15.3550331163
H     -3.7165652806     0.8799132126     16.0966517245
H     -3.924258643     -0.5828988569     17.0998462506
C     -1.9445537441     -2.1123701052     15.9589996875
H     -0.926078763     -2.4160547465     15.6774430994
H     -2.651280887     -2.6461348226     15.303862453
H     -2.1205655882     -2.4470946125     16.99417917
C     2.2840679013     1.8690446972     16.4669589709
H     2.1821540826     1.8816519573     15.3715790601
C     3.4707409158     0.9679953754     16.8066157446
H     3.6112934694     0.8963029755     17.897487982
H     4.402530953     1.361652925     16.369318317
H     3.3195072518     -0.0516713387     16.4217513956
C     2.5261840584     3.3126812198     16.8995373342
H     1.6402196736     3.9286602715     16.6909690049
H     3.3892153225     3.7311782828     16.3556053751
H     2.7551151069     3.388464856     17.9753313829
C     0.5359653271     1.8882298041     11.2499580796
C     1.543891489     2.8475250721     11.0277237969
C     1.4615574999     3.6586178567     9.8951236952
H     2.2390210283     4.4035902536     9.7081267981
C     0.3948991001     3.542277055     9.0088973859
H     0.3418120894     4.1857499352     8.1266658044
C     -0.6073835274     2.6112032498     9.2520283618
H     -1.4486125505     2.5338343653     8.5598971392
C     -0.5551375806     1.7706147884     10.3697610932
C     2.6948545269     3.0158612563     12.0014924602
H     2.4059608864     2.5083411331     12.9338876644
C     3.9604380204     2.3348025928     11.4819281581
H     3.7900784878     1.262994031     11.3005206978
H     4.7852365069     2.4300146983     12.2065467154
H     4.2891239281     2.7867085261     10.5318513623
C     2.9444034483     4.478429453     12.3598390702
H     3.6822403486     4.547511759     13.1763231688
H     2.0098195686     4.9586427113     12.6820470217
H     3.3510454597     5.0486081545     11.5083527724
C     -1.6505859691     0.7459201764     10.6035816817
H     -1.6297194384     0.4832643431     11.6733915018
C     -3.0463010219     1.2837241641     10.2996941371
H     -3.2311718702     2.2342295424     10.8189078457
H     -3.810456237     0.5690563687     10.6401354351
H     -3.19869343     1.4398996979     9.2197252627
C     -1.3781421136     -0.5339930418     9.8109899131
H     -1.3592645584     -0.3250664853     8.7290421193
H     -2.1622921378     -1.2845243404     9.9990993008
H     -0.4105047815     -0.9795226984     10.0829547111
C     -2.394660871     2.302635737     13.7481895692
C     2.220739325     7.2405324422     16.6544124019
H     3.0017449034     7.9663782359     16.9581947104
H     2.7177749122     6.2676992046     16.47452808
C     1.2304670814     7.0953040118     17.7782698068
H     1.7870486239     6.8306459627     18.6996998699
H     0.7237056245     8.0644023809     17.9614732733
C     -0.5624074969     5.7671065829     18.5105957544
H     -1.1119539577     6.6659934622     18.8543925939
H     0.0183607679     5.37446785     19.3686067232
C     -1.5367207061     4.7140215984     18.0618236587
H     -0.9983182989     3.8451893873     17.6430700003
H     -2.1092181333     4.3730216891     18.9486180743
C     -3.3258064028     4.3135547133     16.6237370843
H     -4.0360739684     4.0301796263     17.4274085934
H     -2.7920411536     3.4049658746     16.2958487869
C     -4.1109400289     4.8861890405     15.4750562921
H     -4.864916288     4.1360456831     15.1691034617
H     -4.6460344177     5.8040623191     15.792554593
C     -3.9015518503     5.4695931997     13.2029926806
H     -4.4144780542     6.4499492302     13.2765637631
H     -4.6627635208     4.6982594124     12.978483302
C     -2.9065308872     5.482210814     12.0744596492
H     -2.3973579505     4.5049817282     12.0136905695
H     -3.4553148924     5.6494192019     11.1249483769
C     -0.9169976599     6.442990448     11.3340879345
H     -1.313529534     6.5937168751     10.3091496233
H     -0.4205059155     5.456976929     11.3709815438
C     0.0723232917     7.5384171573     11.6186386382
H     0.808198898     7.5793868345     10.7913305672
H     -0.4494423366     8.5153230816     11.6587543467
C     1.653190491     8.2736661425     13.191832608
H     1.1432699808     9.2336985689     13.4105647724
H     2.3706860344     8.4575591601     12.367064878
C     2.428594439     7.8198898337     14.3991562124
H     2.9297304685     6.8586135923     14.1741432969
H     3.2174173026     8.5673634678     14.6185733155
N     -3.507788856     2.0223146232     13.5735760885
O     -0.5842932882     3.2423452466     15.4951753479
O     -0.3543163109     3.8824494322     13.0037100321
O     1.5657159446     7.6774273829     15.4946549305
O     0.3022759277     6.1037589212     17.455544876
O     -2.4011106146     5.2597526885     17.0981460701
O     -3.2490300473     5.1684296013     14.4063880841
O     -1.9568496912     6.4982765812     12.2770748472
O     0.7278876733     7.2906297955     12.8364324597
P     -0.6564631345     2.8336317319     14.0449385657
K     -0.6790217702     5.9329594256     14.83947411
115
DippTerPO2NC_K_18c6 P-NC isomer @PBE0-D3/def2-SVP
C     -2.0482588334     -0.0025827339     -0.7101803138
C     -2.6112327154     -1.2270006268     -1.1363327874
C     -3.7484678975     -1.2066761443     -1.9522140896
H     -4.1688092697     -2.1577865016     -2.2870381981
C     -4.323530966     -0.0056146768     -2.3505177998
H     -5.2094653028     -0.0067969122     -2.9901596349
C     -3.7518820245     1.1969944123     -1.9519247359
H     -4.1749134361     2.1469800424     -2.2865476114
C     -2.6147460309     1.220337943     -1.1360234407
C     -2.0240693149     -2.5703806581     -0.8317207217
C     -2.4858587307     -3.3170265862     0.2669907118
C     -1.9659885143     -4.5998970477     0.4717482033
H     -2.3138666685     -5.1921622307     1.3208769808
C     -1.0127934332     -5.1316990338     -0.3882299731
H     -0.6224227561     -6.1385136794     -0.2175176402
C     -0.5508075065     -4.3760377657     -1.4615415386
H     0.2113502023     -4.7918914089     -2.1254062541
C     -1.0374395266     -3.0887553698     -1.6938548236
C     -3.534531156     -2.7592798747     1.2116160212
H     -3.5127260687     -1.6627635417     1.1092214241
C     -3.2449171005     -3.0812094487     2.6752053448
H     -3.9224447831     -2.5151418881     3.3318609021
H     -2.2153586209     -2.8097837371     2.9478866801
H     -3.3900554303     -4.1509236351     2.8958135351
C     -4.9348977374     -3.23194064     0.8175549204
H     -5.1884568837     -2.9305675339     -0.2090021153
H     -5.6951421758     -2.8083134696     1.4929779128
H     -5.0052508184     -4.3304479883     0.8721430511
C     -0.4922508579     -2.267526618     -2.8469217542
H     -0.7927302728     -1.2239650911     -2.671226165
C     -1.1082417849     -2.7031268284     -4.1757509264
H     -0.8607570368     -3.7536548877     -4.3994227184
H     -0.7345779691     -2.0820752122     -5.0058783466
H     -2.2048774259     -2.6158256677     -4.1533624733
C     1.0333111443     -2.2800274725     -2.8966045113
H     1.4506565864     -2.0154548777     -1.9149351471
H     1.3941331333     -1.5563215361     -3.646186503
H     1.428811065     -3.2681084678     -3.184272944
C     -2.0313203738     2.5652366256     -0.8309257185
C     -1.0461444339     3.0866460193     -1.6928753439
C     -0.563011334     4.3751687426     -1.460064259
H     0.1979344974     4.7933776055     -2.1238378364
C     -1.0269306324     5.129083075     -0.3863740728
H     -0.6392539521     6.1368611632     -0.2152061169
C     -1.9786108336     4.5943135581     0.4734568021
H     -2.3279461758     5.1852372089     1.322921634
C     -2.4950926004     3.3101766689     0.2681295334
C     -0.4986933127     2.2673991172     -2.8462840731
H     -0.7961855363     1.222919033     -2.6709532164
C     -1.1159714901     2.7017389407     -4.1749218325
H     -2.2123534515     2.6112942774     -4.1525446225
H     -0.7405527478     2.0820795455     -5.0052976013
H     -0.8715033915     3.7530557492     -4.3982093198
C     1.0268276596     2.2842608068     -2.8960466343
H     1.3896493751     1.561830359     -3.6458937783
H     1.4449901935     2.0205491493     -1.9144960445
H     1.4194832604     3.2735581531     -3.1834268562
C     -3.5423180647     2.7492676275     1.2124886605
H     -3.5174476886     1.6528345699     1.1098638722
C     -3.2539278225     3.0717234358     2.6761883968
H     -2.2236938299     2.8030866979     2.9490789186
H     -3.9300528984     2.5036745763     3.332579396
H     -3.4020841079     4.1409894525     2.8969651203
C     -4.9439297593     3.2181333248     0.8182467984
H     -5.0173334391     4.3164265632     0.8730952262
H     -5.7031396499     2.7922207266     1.493396668
H     -5.1964221592     2.9163214098     -0.2084379917
C     4.6783769127     -1.1624233414     -1.9995714947
H     5.5541367679     -1.2051657672     -2.6780726974
H     3.7663456679     -1.1852272806     -2.6266426977
C     4.7000972738     -2.3721313311     -1.1046477965
H     4.7547175312     -3.2756232285     -1.7446466386
H     5.6103792315     -2.356594518     -0.4716437944
C     3.3852122128     -3.5725973053     0.4254991529
H     4.2736960566     -3.7465710511     1.0645964122
H     3.2817021498     -4.4389602594     -0.2573442451
C     2.1533875512     -3.4784221923     1.2819263142
H     1.2723242971     -3.2285428595     0.6645858282
H     1.9810451792     -4.4698145642     1.7486243422
C     1.2279317497     -2.3483504833     3.1009814088
H     1.0756059453     -3.2614964374     3.7121434139
H     0.3264755651     -2.1845412861     2.4855834296
C     1.426174401     -1.1790212217     4.0273892292
H     0.5612158982     -1.136480353     4.7169514996
H     2.3432870221     -1.318857829     4.6349209074
C     1.4233348481     1.1820591832     4.0274501151
H     2.3401701795     1.3241345812     4.634882367
H     0.5585776074     1.137333283     4.7171285109
C     1.2220510321     2.3509672002     3.1011703776
H     0.3209033095     2.1850088036     2.4858994654
H     1.0675799129     3.2636674114     3.712460129
C     2.1444456752     3.4836912472     1.2822262653
H     1.9698058352     4.4745439996     1.7492186631
H     1.2638702888     3.2318374362     0.6649969251
C     3.3758638466     3.5810752632     0.4255828846
H     3.270103088     4.4473629485     -0.257012636
H     4.26405363     3.7570580538     1.0645413461
C     4.6933549677     2.3842843414     -1.1051722815
H     5.6038327168     2.3713987218     -0.4723874283
H     4.7453055945     3.2878082088     -1.7453520026
C     4.6748147663     1.1743256485     -1.9998309984
H     3.7625329152     1.1943851453     -2.6266348556
H     5.5502442124     1.2194115779     -2.6786050479
O     0.1938417001     -1.2894526749     0.2916484505
O     0.1905552241     1.2901303721     0.2917608401
O     4.7107180755     0.0060885567     -1.2258633609
O     3.5486184082     -2.3898442639     -0.3155068979
O     2.3503224488     -2.4973207842     2.2684252293
O     1.5074292601     0.0016357724     3.2776889327
O     2.3439297486     2.5028148954     2.2684396526
O     3.5420288076     2.3989217931     -0.315764286
P     -0.5778005449     -0.0006403309     0.3650730106
K     2.5975187607     0.0032077424     0.7883740448
N     -1.3759058432     -0.001703333     1.936749369
C     -1.7797830086     -0.0023327526     3.0411007857
115
DippTerPS2NC_K_18c6 P-NC isomer @PBE0-D3/def2-SVP
P     7.531449958     20.3391825331     16.3325405162
S     5.9973628491     19.1364744388     15.9756174082
S     7.2647263976     22.0283601089     17.3357248227
K     4.2763796765     21.8220348875     16.1420584248
O     2.4208040082     19.8178653926     17.2365353562
O     3.5322466415     21.8907784986     18.7911779155
O     4.1202989913     24.2986343672     17.4837031356
O     2.9967119769     24.1120431464     14.9227552399
O     4.2644369626     22.1327118235     13.3879566009
O     3.0138691302     19.9425284939     14.5180371715
C     8.9957001202     19.4815086123     17.0631119886
C     8.7876764921     18.7316435701     18.2502217514
C     9.8970479025     18.2597010855     18.9620814409
H     9.7149917516     17.6796413637     19.8694419712
C     11.1963788259     18.4957066852     18.5334943947
H     12.0462644652     18.124002289     19.1104355493
C     11.3946098452     19.1776715483     17.3432892536
H     12.402750625     19.3291048448     16.9508085545
C     10.3166721503     19.666348609     16.5939536992
C     7.4674222273     18.3009543513     18.8196846814
C     6.8944524074     19.0051106449     19.8955262944
C     5.7554074903     18.4750576451     20.5156175564
H     5.3099042522     19.005572762     21.3606781313
C     5.1963400699     17.2794184644     20.0851299444
H     4.3123882512     16.8744697024     20.5855693551
C     5.7683246021     16.5932776595     19.01748689
H     5.3235751414     15.6539101747     18.6827316845
C     6.9063711689     17.0816217525     18.3742185738
C     7.511737079     20.2836749291     20.4306030914
H     8.1642553651     20.6849807045     19.639971583
C     6.4651959082     21.3561807934     20.7191393913
H     5.8177897944     21.5029875204     19.843706274
H     6.9587385289     22.3143743128     20.9460284873
H     5.8395911453     21.0974830891     21.5899685216
C     8.3653095881     20.0086134576     21.6692257077
H     7.7556484821     19.5812788923     22.482251731
H     8.820694571     20.9403912185     22.040972562
H     9.1781984395     19.3010810514     21.4532365325
C     7.5457889324     16.2845826681     17.2505737678
H     8.1121004535     16.9989243158     16.6338742842
C     6.5325918139     15.6120706633     16.3302812798
H     5.9902349939     14.796092432     16.8346441476
H     7.0491450115     15.1698344287     15.4642525137
H     5.8045525707     16.3439547301     15.9527494628
C     8.5318381415     15.2546860754     17.8065810786
H     9.3189479427     15.7295928914     18.4087412879
H     9.0202315773     14.7038957708     16.9867279795
H     8.0124697385     14.5223487489     18.4458702638
C     10.678172918     20.2682066844     15.2767958857
C     10.9714835518     21.6405827285     15.1740523092
C     11.349825326     22.147882071     13.9292848031
H     11.5710505432     23.2122635199     13.8252654091
C     11.424536175     21.3212111964     12.8139842598
H     11.7019821817     21.738437422     11.8428195493
C     11.14292787     19.9647730348     12.9318634524
H     11.2005531689     19.3252164149     12.0478815504
C     10.7782683948     19.4119724074     14.1614192383
C     10.8793166686     22.5521526988     16.3827737187
H     10.2539105096     22.0401875161     17.1311341614
C     10.1864437562     23.8753973552     16.0727270143
H     10.7793627225     24.503147383     15.3880945283
H     10.0375561189     24.4486887298     17.0008095833
H     9.1968555405     23.7019522855     15.6264912367
C     12.2607868018     22.7750832934     16.9993460885
H     12.7272679027     21.8235377687     17.2951198113
H     12.1908964735     23.4114667076     17.8960175833
H     12.9364145674     23.2702601748     16.2827931685
C     10.4489528005     17.9317711984     14.2595573146
H     10.4187505019     17.6700551028     15.3282302442
C     9.0650848567     17.626155318     13.6836180388
H     8.2682854611     18.1591839727     14.2222357339
H     8.8501323788     16.5472277151     13.7502958763
H     9.0045602817     17.9211319038     12.6235418718
C     11.5240378458     17.0562412381     13.6191337461
H     11.5749332338     17.1992365311     12.5280835156
H     11.3080608352     15.9911990755     13.798227067
H     12.5199131664     17.2778028193     14.0323095949
C     3.0112518761     19.5964846211     18.4932047628
H     4.0867241508     19.3621804711     18.3812043891
H     2.5366529583     18.7354573784     19.0040204821
C     2.8292537276     20.8164099397     19.3532138262
H     1.7518700299     21.0631852702     19.4340881649
H     3.2095556052     20.5950756959     20.3691232963
C     3.4243799633     23.0934929038     19.4938358421
H     3.7279524466     22.9659313402     20.5520739795
H     2.3715451994     23.4441800262     19.4995230113
C     4.3483612273     24.108900257     18.8547775299
H     4.2681375434     25.0676199304     19.4042502916
H     5.3845228965     23.7484466958     18.9329602059
C     2.9572077739     24.988303846     17.128040048
H     2.8693568664     25.9365221556     17.6949740575
H     2.0463438924     24.3903019114     17.3283890898
C     3.0336245902     25.3044007591     15.6569531392
H     2.1903685104     25.9670308047     15.376009658
H     3.9762269496     25.8505273927     15.4601132376
C     3.3004624254     24.2780841422     13.563206455
H     4.3122489384     24.7121031214     13.445223148
H     2.5759114257     24.9632736073     13.0794730838
C     3.2473097642     22.9406283806     12.8740924099
H     2.2478224535     22.4946155647     13.0402859284
H     3.3737693645     23.0923582145     11.7834689658
C     4.3825813084     20.8498963626     12.8245995368
H     5.2920888008     20.4155407034     13.2652403029
H     4.5218611711     20.9114271221     11.7279527996
C     3.2035111285     19.9486266831     13.1344812763
H     2.2827142377     20.2801372113     12.6115148455
H     3.4397909524     18.9334067037     12.7587853718
C     2.0671276674     19.0394273567     15.0137148638
H     2.0539033779     18.1109136361     14.411772068
H     1.0505792823     19.4794627061     14.9780654301
C     2.4350303696     18.672441654     16.4283023894
H     1.7152386267     17.9179532458     16.8071254122
H     3.4420584234     18.2156291859     16.4316412979
C     7.9937248209     21.2516428537     13.6333051449
N     8.006124852     20.8263073996     14.7340868298
115
DippTerPS2CN_K_18c6 P-CN isomer @PBE0-D3/def2-SVP
P     7.5646486538     20.3141359624     16.3576788851
S     6.0127078928     19.1186944433     16.0159375186
S     7.3077694449     22.0357250585     17.3244668095
K     4.327378556     21.8489545043     16.0943088971
N     7.9235783754     21.2025991446     13.5769769019
O     2.4641828471     19.8145771878     17.1323336354
O     3.5610680522     21.8461288602     18.7493254676
O     4.1101848435     24.295285872     17.4987446581
O     2.9372120305     24.136075752     14.9582562281
O     4.249033921     22.2535470057     13.3434727523
O     3.1004818278     19.9896870609     14.4235687412
C     9.0167640287     19.4583816615     17.1069750695
C     8.8189392671     18.7153413102     18.297379465
C     9.9377809559     18.2433556742     18.9941357613
H     9.7691357605     17.6690024058     19.9078067659
C     11.2312015966     18.4706983086     18.5412328013
H     12.0880047718     18.0954978236     19.1055878073
C     11.416595535     19.1477406664     17.3451248523
H     12.4194921895     19.2905413505     16.9363177006
C     10.3280049313     19.6406006035     16.6157936466
C     7.4980752024     18.2980449136     18.8731037869
C     6.9203961524     19.0265723301     19.9296083961
C     5.7697493526     18.5182281869     20.5461109354
H     5.3198358632     19.0676418858     21.3764865845
C     5.2043502715     17.3203135373     20.1301885678
H     4.3109256561     16.9326518946     20.6274907932
C     5.7809925316     16.610325016     19.0808796796
H     5.3296784177     15.6705212983     18.7563525109
C     6.9296836375     17.07751813     18.4409052854
C     7.5440718374     20.3098739956     20.4448082127
H     8.1936717611     20.6989154309     19.6456093789
C     6.5024206517     21.3894337808     20.7228306259
H     5.8490105248     21.5202810358     19.8493256226
H     6.9993457478     22.3507107432     20.9277865852
H     5.8829296753     21.1478933996     21.602891875
C     8.4037182778     20.0477110577     21.6819142586
H     7.7971440636     19.6323790592     22.50342054
H     8.86436658     20.9824570527     22.0394603695
H     9.2128937066     19.3346630733     21.4697157963
C     7.569312873     16.2594615774     17.3325862536
H     8.1491953359     16.9595800104     16.7119340824
C     6.5558752324     15.5876843672     16.4119042122
H     5.9996026242     14.7846007494     16.9217491499
H     7.0742284977     15.1285703079     15.5557965024
H     5.8400144556     16.323814899     16.0196541106
C     8.5386189951     15.2252015782     17.9094573794
H     9.3265110074     15.6982048079     18.5121098522
H     9.026795032     14.6578766572     17.1008438046
H     8.005256009     14.507591718     18.5538706139
C     10.6397001019     20.2463667083     15.2884945106
C     10.9205169538     21.6230576317     15.1765519966
C     11.2416597766     22.1336028623     13.9176553302
H     11.4482149897     23.1998042469     13.805049582
C     11.2792495644     21.307661956     12.800194309
H     11.5121386408     21.7286644113     11.8189784721
C     11.0200328714     19.9479999051     12.9272231911
H     11.050120404     19.3096384103     12.0409925581
C     10.7075143146     19.3908827517     14.168247032
C     10.8899863104     22.5282709735     16.3931144007
H     10.2705028159     22.0296028615     17.1554013547
C     10.2339603972     23.8767944603     16.1145677605
H     10.833056379     24.4946507766     15.4262923529
H     10.1249783934     24.4419476545     17.0530786954
H     9.2298731782     23.742333746     15.6877077693
C     12.295949083     22.7030236841     16.9695310719
H     12.741541211     21.7361824711     17.2464870835
H     12.2720581188     23.3354885221     17.8713183556
H     12.9645068895     23.1819613234     16.2356043439
C     10.4013607539     17.9066109597     14.2757754141
H     10.3838857488     17.6481360515     15.3454162619
C     9.0187811436     17.575639697     13.7110731502
H     8.2151167293     18.0860390153     14.2623167154
H     8.8280877153     16.4919021266     13.7733005147
H     8.9391560233     17.8767213525     12.6542497148
C     11.4877300678     17.0487585158     13.6298809507
H     11.5315527385     17.1944511916     12.5388982633
H     11.2899031473     15.980214368     13.8089564574
H     12.4815970267     17.286184034     14.0390451874
C     7.9919325222     20.8036743693     14.6674274808
C     3.0328311267     19.5599173096     18.3933490255
H     4.1079208754     19.3188535327     18.2921522753
H     2.5414492325     18.6928569031     18.877587533
C     2.8474219617     20.7615963094     19.2776870413
H     1.7704090015     21.0125063076     19.3523197828
H     3.2148689251     20.5147963791     20.2924529867
C     3.4475841064     23.0299788501     19.4822379199
H     3.7599090283     22.8794699226     20.5348883767
H     2.3914975775     23.3700468692     19.5045437685
C     4.3558848088     24.0703235208     18.8616627208
H     4.272711755     25.0130201144     19.4378913783
H     5.3960783251     23.7177727115     18.9190941418
C     2.9268364006     24.9680674954     17.1795018155
H     2.8314380221     25.9027724205     17.7674292192
H     2.0325538626     24.3476245143     17.385289618
C     2.9650362015     25.3145075506     15.7142249982
H     2.101452066     25.9638140853     15.465429476
H     3.8907625763     25.8853215349     15.5067822399
C     3.1784659675     24.3386644102     13.591613044
H     4.1610097252     24.8269060672     13.4423598634
H     2.401055068     24.9924835059     13.1479721736
C     3.1692672208     23.0103642083     12.8834116641
H     2.2030378965     22.5080995122     13.0828221114
H     3.2420355345     23.1838474613     11.7909817982
C     4.4242295615     20.9934466605     12.7442486019
H     5.3664983558     20.599707631     13.1524193834
H     4.5414408105     21.0916296818     11.6473866793
C     3.2925891808     20.0289249209     13.0408313168
H     2.3570046898     20.3260639066     12.5233772284
H     3.575996224     19.0325470058     12.6476933997
C     2.1394546586     19.0844481645     14.8870860347
H     2.1294865674     18.167109775     14.2680893921
H     1.1270595036     19.5333969104     14.8410212444
C     2.4776363592     18.686459429     16.3006464733
H     1.7414060921     17.9338438652     16.6507754497
H     3.4778852662     18.2157343644     16.3120464129
108
DippTerPO2CN_Na_15c5 P-CN isomer @PBE0-D3/def2-SVP
N     2.1146259184     7.452596076     9.7286578196
O     4.6103677987     9.0876900889     11.6367705047
O     4.9406301035     6.5158401506     11.8567776403
Na     5.9446939758     8.8036608021     9.8420302473
P     4.0460769902     7.7238020405     11.9799702499
C     3.1551666374     7.7337836697     13.5717249718
C     3.45663355     8.7262298488     14.5277090139
C     2.8419286268     8.6796540254     15.7855460189
H     3.0846936561     9.4579251609     16.5130078924
C     1.9596893593     7.6589716315     16.113446956
H     1.4977341934     7.6269356296     17.103095497
C     1.6751543061     6.6727632999     15.1761822567
H     0.9955362512     5.8557176709     15.426629201
C     2.2518666121     6.6963916865     13.9022361781
C     4.4369744491     9.8389963069     14.3327114271
C     5.7680538911     9.6550416617     14.7495711211
C     6.6344719908     10.7538540926     14.7308554618
H     7.6678148629     10.6295644485     15.0666098897
C     6.1985441452     12.0009241742     14.2968277064
H     6.8833312887     12.8531768521     14.3000509309
C     4.8901615343     12.1581700053     13.8482490825
H     4.556435155     13.1361308226     13.4904467099
C     3.9944448449     11.0860762881     13.8531021981
C     6.2772892998     8.2991169725     15.2047632957
H     5.4397877002     7.589441259     15.1295468087
C     6.7181246737     8.324206086     16.666857109
H     7.5655487693     9.0113858111     16.822275708
H     7.0368377218     7.3222552954     16.9949916221
H     5.8978148275     8.6528303824     17.3230342498
C     7.3792507311     7.77775766     14.2826081437
H     7.0254177787     7.7096792031     13.243960063
H     7.6975220422     6.7712575114     14.5979008002
H     8.2680737438     8.4302131587     14.3111005797
C     2.5794232067     11.2752269378     13.3411728161
H     2.0871497747     10.2914746453     13.376564464
C     1.7821259694     12.2163548355     14.2427573711
H     1.7568298851     11.8475058201     15.2795711763
H     0.7432826227     12.3103922643     13.8887611406
H     2.2229720686     13.2263438051     14.2586962779
C     2.5604354292     11.7263993203     11.8808981955
H     3.0193115949     12.7220919673     11.7596286329
H     1.5237522722     11.7973209038     11.5150654415
H     3.1047292633     11.006490624     11.252787237
C     1.8704540104     5.6072874007     12.9498585423
C     2.6937948498     4.4669736987     12.8295369471
C     2.2990589847     3.4504393198     11.955610287
H     2.9259723462     2.563565421     11.8449184849
C     1.1182809837     3.5490556506     11.2285828416
H     0.827965814     2.7457623977     10.5464440841
C     0.3050283278     4.6668214435     11.3697787119
H     -0.6187442517     4.7359192906     10.792407465
C     0.6606308116     5.710242517     12.2280361927
C     3.9339428748     4.3006284414     13.6880088662
H     4.3000994828     5.3100554172     13.9227315918
C     5.0739012097     3.5829325662     12.9752463222
H     4.8482002137     2.5200056312     12.7912962084
H     5.983232457     3.6165849009     13.5956755553
H     5.2943236691     4.0772952285     12.0200975259
C     3.5776660476     3.5983260798     15.0000444095
H     2.8099693338     4.1517776477     15.5601636736
H     4.4656828987     3.5053414104     15.6458137392
H     3.1885038718     2.5849347222     14.8094569629
C     -0.2607456589     6.9097150212     12.3843355022
H     0.3579056686     7.751438238     12.7380975298
C     -1.3299754453     6.6386521072     13.4462929932
H     -1.9588384528     5.784358962     13.1480384789
H     -1.9856961826     7.5152364291     13.5703437523
H     -0.8908003886     6.4046358267     14.4252370642
C     -0.9252584197     7.3453410746     11.079856758
H     -1.6781533536     6.6142646675     10.7443035577
H     -0.1886071032     7.4768146501     10.275911092
H     -1.4526412959     8.3003967227     11.2297258604
C     2.7462371327     7.5102595667     10.7008743713
O     6.7685676329     6.6223277506     8.9316808464
O     4.8484544176     8.1398203048     7.9637024176
O     4.7977937933     10.6337292642     8.8276822729
O     7.1905474028     10.8041690912     10.2246816463
O     7.9527063026     8.2229409622     10.816133328
C     5.5339267837     5.9903395726     8.6795894524
H     4.9472277795     5.9457724098     9.6147481905
H     5.6810775303     4.9534403755     8.3183715991
C     4.7925227658     6.77845291     7.62086419
H     5.2483588267     6.6307631241     6.6226568267
H     3.7488238823     6.4190910604     7.5900924459
C     3.8883264187     8.9902768663     7.3928128538
H     2.926544867     8.8740652481     7.9226989622
H     3.730877243     8.7555962295     6.3232145554
C     4.410088893     10.4059523462     7.5018470983
H     5.2808621022     10.5401552384     6.8287486177
H     3.6208624663     11.113808873     7.1815238241
C     5.4132044179     11.8659449899     9.0893252427
H     4.663867263     12.677583649     9.1608698032
H     6.120071109     12.1216991929     8.2755988133
C     6.1652405964     11.7565140658     10.3923226683
H     6.5863962194     12.7455986412     10.6579403308
H     5.4826344777     11.4403151156     11.2009547676
C     7.8967768414     10.4958510243     11.4025738859
H     7.1921323858     10.2537233716     12.2178289168
H     8.5152340359     11.3543210864     11.7293691365
C     8.7825986846     9.3063632926     11.1283758109
H     9.467335354     9.5250104805     10.2852263813
H     9.3969847392     9.0922652927     12.0239808614
C     8.5787822076     7.0426190821     10.3889947211
H     9.1961184934     6.6073842193     11.198258503
H     9.2400787892     7.2526275412     9.5251705926
C     7.4983946729     6.0638271917     10.0000004832
H     7.9626765402     5.1026097622     9.7040259259
H     6.8282141126     5.8954760267     10.8620785487
108
DippTerPO2NC_Na_15c5 P-NC isomer @PBE0-D3/def2-SVP
O     4.7726975672     9.0836070195     11.7420003204
O     4.5136248029     6.5111789951     11.5279712397
Na     5.8881353434     8.767682917     9.8107611055
P     3.9381200874     7.8391545118     11.9272072154
C     3.1134295597     7.8010457358     13.5504473461
C     3.3711273911     8.8152360279     14.4967395721
C     2.7149412     8.785691946     15.7342106048
H     2.9221802943     9.5820416989     16.452913471
C     1.8478851735     7.7515974951     16.0582825064
H     1.354374314     7.7312144317     17.0329450741
C     1.6327354224     6.7267751169     15.1439187077
H     0.9874829028     5.8855362082     15.4043814994
C     2.2419124115     6.736109716     13.8847874067
C     4.3750234631     9.9112955908     14.3295154941
C     5.6807216909     9.7046352069     14.8129118386
C     6.5805875157     10.7756319641     14.79074439
H     7.5975333893     10.6327717428     15.1664023144
C     6.1969415885     12.0216051469     14.3064422417
H     6.9057231624     12.8539847252     14.3120154771
C     4.9105872794     12.203188934     13.806464512
H     4.6187390539     13.1795687036     13.4099261631
C     3.98803631     11.1541560053     13.797254468
C     6.1338094269     8.3434186052     15.3118353767
H     5.2460274632     7.6947625554     15.3505253625
C     6.7052126731     8.4042659863     16.7260662442
H     7.6224708126     9.0131179867     16.7709761333
H     6.9621602762     7.39477288     17.0837340101
H     5.9800239713     8.8410326526     17.4293682736
C     7.1125756673     7.6943359691     14.3316688094
H     6.6823307614     7.6203768351     13.3223574398
H     7.377442727     6.6783372363     14.6659726384
H     8.047158907     8.2761641828     14.2641803089
C     2.6082134714     11.3560946713     13.2020323478
H     2.1074178356     10.3758095565     13.2019280533
C     1.7643161653     12.2988428129     14.058379952
H     1.6691270035     11.9225890434     15.0884524747
H     0.751277534     12.407059932     13.6396596672
H     2.2153387363     13.3031872038     14.1102729875
C     2.6808388911     11.8149251398     11.7459913487
H     3.1320193511     12.817721774     11.6602099998
H     1.6706767413     11.8704440217     11.3108896681
H     3.2742069963     11.1093076539     11.1472050447
C     1.9697347453     5.567475819     12.9896093755
C     2.8856255475     4.4929278402     12.9783067552
C     2.5932176219     3.3733740462     12.1979812013
H     3.2917688976     2.5344644115     12.1772642601
C     1.4276863186     3.3123178763     11.4416631133
H     1.217038207     2.4302892865     10.8312152534
C     0.5299141654     4.3716251895     11.4643220371
H     -0.3836874586     4.3139224315     10.8695560383
C     0.7771459032     5.5105274678     12.2389823441
C     4.1353205598     4.5172511108     13.8394401631
H     4.3893603203     5.5735496979     14.0061670293
C     5.3457142148     3.8813518933     13.1657239826
H     5.2379700582     2.7901241794     13.0573259624
H     6.2493574123     4.0574764173     13.7707799177
H     5.4998172969     4.326246227     12.1739813852
C     3.8611013441     3.8759374801     15.2009418005
H     3.0381480675     4.3817660174     15.7268141869
H     4.7547761241     3.9255249829     15.8439367581
H     3.5840087688     2.8155270261     15.085425382
C     -0.2568675355     6.623539062     12.2927342355
H     0.2721504991     7.5475396335     12.5787778765
C     -1.3139330108     6.3347539401     13.3625763742
H     -1.8491286782     5.3996014278     13.1315851295
H     -2.0556836873     7.1482523921     13.4045330425
H     -0.8735971349     6.2293161311     14.3627385204
C     -0.9443455656     6.880691705     10.9539128113
H     -1.6130034218     6.0508698952     10.6746145846
H     -0.2186161492     7.0326599569     10.1434186743
H     -1.5663750634     7.7866947033     11.019211051
O     6.442038953     6.5945895363     8.7285958141
O     4.6789902035     8.3859669952     7.9226303949
O     4.9622516403     10.7923067975     8.9439781654
O     7.3587838999     10.5766141894     10.338070478
O     7.8007413003     7.8827510308     10.7458409688
C     5.1460769337     6.1254342101     8.4254904304
H     4.5485938976     6.0744480846     9.3540265662
H     5.1829351905     5.1134275911     7.9765490454
C     4.5106677482     7.0790339561     7.4376720222
H     4.9799583624     6.9911376379     6.4384989721
H     3.4402153716     6.8213188004     7.3433015463
C     3.8543109898     9.3919769916     7.3942574874
H     2.8724302662     9.3757670009     7.9016547657
H     3.6921846763     9.2494236236     6.3095957361
C     4.5555402517     10.715933629     7.6065215554
H     5.4408045694     10.7847258605     6.942533691
H     3.8677582028     11.542743966     7.342643577
C     5.7223665505     11.9196873688     9.2909427429
H     5.0752765205     12.8076609541     9.4239566108
H     6.4562804971     12.1451512519     8.4924852648
C     6.4511355472     11.6280042769     10.578244808
H     6.9839663935     12.5391561995     10.9129376851
H     5.7337799481     11.3362306161     11.3651424109
C     8.0141214561     10.1030275363     11.490599977
H     7.2770617451     9.8944396292     12.2861565397
H     8.7325053719     10.8541219949     11.8729625982
C     8.7511042144     8.8366557194     11.1301368285
H     9.4599518866     9.0317766139     10.3011148988
H     9.3337947304     8.4884140026     12.0046321446
C     8.2827433893     6.6797359028     10.2104381518
H     8.8439413997     6.1036826002     10.9712772705
H     8.9648799948     6.8843223225     9.3614315955
C     7.094426111     5.8729541569     9.7480015204
H     7.4401674959     4.8877947472     9.3780787767
H     6.4032562271     5.7215150539     10.5960922214
N     2.5661696049     8.1146744779     10.858023584
C     1.8389936463     8.4027147679     9.9804525288
114
DippTerPOCN_K_18c6 @PBE0-D3/def2-SVP
K     2.5336938244     4.5325496157     15.1938752655
O     0.1167491929     4.4104629629     16.7852052809
O     5.0717826927     4.4260652044     14.2899584732
O     4.1483459275     6.8989537319     15.2971624238
O     1.4477574062     6.804836631     16.2484764461
O     0.9617164709     2.2448232942     15.1759855076
O     3.6987161283     2.0124559076     14.4196359966
C     1.8590194998     5.1392470585     10.2164114559
C     1.6570845754     6.4793427268     9.824248692
C     1.0227141616     6.7426357066     8.6044307511
H     0.8577456271     7.7827368533     8.3119927865
C     1.3847384947     4.0958562872     9.3967238001
C     0.7694859192     4.3891582318     8.1738028158
H     0.4019947613     3.5685517583     7.5523158691
C     0.5949252067     5.7090703402     7.7748829438
H     0.1055683366     5.9364728426     6.824708677
C     1.0941412024     8.1342725758     11.6150931463
C     3.5296988319     9.4625550953     11.2360649
H     4.47957708     9.9833283431     11.0988756713
C     2.0308059958     7.6525103779     10.6757506944
C     3.7539537773     2.4511828294     8.7875541459
H     3.732508498     3.5434681656     8.9253027447
C     2.6006578887     9.9615498572     12.1397537239
H     2.8210192079     10.8708144496     12.705723509
C     1.3909817116     9.2985883783     12.3255198496
H     0.6667184705     9.6900565475     13.0442460212
C     -0.8576625751     2.9790850144     10.9012929239
H     -0.7990338728     3.8994710726     10.3012472624
C     3.2605898952     8.3113942312     10.4844161696
C     0.3507375869     2.129698501     10.5461058937
C     -0.2301717311     7.4275112404     11.8347090965
H     -0.1135828864     6.4051292283     11.4474501049
C     4.2614566897     7.8335430912     9.4472546853
H     4.0736028078     6.7608627109     9.2833222715
C     2.5845771067     1.8793020736     9.5671724765
C     1.4505856281     2.669890365     9.8471765139
C     -0.5036862822     5.661132749     16.925354188
H     -1.2808527428     5.6253157137     17.7151496495
H     -0.9964555191     5.9507595715     15.9776243796
C     2.5959222557     0.5469636033     9.9900899964
H     3.4661984454     -0.0776191973     9.7773358277
C     0.4055140975     0.7937206396     10.9578415329
H     -0.4386554921     0.3630913536     11.5028359107
C     1.5153760755     0.0040216254     10.6785303685
H     1.5398980393     -1.0410154412     10.9989405748
C     -0.5904779812     7.2964495603     13.3109758724
H     0.2378448937     6.8293524367     13.8606591271
H     -1.4902981454     6.6694117471     13.4247953858
H     -0.8186807581     8.2720670182     13.771521346
C     -1.3480184649     8.1039574934     11.0410107128
H     -1.4938774639     9.1445799516     11.37413753
H     -2.3026074986     7.5688491595     11.172453743
H     -1.1178882402     8.1261561003     9.9655553486
C     5.0262810987     6.7941853336     14.2018571506
H     5.6834621036     7.6855177153     14.1471093404
H     4.4455487829     6.735900602     13.2647418723
C     5.111616651     1.9640969823     9.2827407501
H     5.2690135569     0.893696406     9.073409829
H     5.226835502     2.1311052126     10.3627765132
H     5.917072945     2.5203649002     8.7808502755
C     5.7120246567     7.9764315561     9.8985914593
H     6.3802057375     7.4732058664     9.1837349438
H     5.874565795     7.5110222778     10.8799143209
H     6.0227042869     9.032532439     9.9499262233
C     5.7466662523     3.2109008675     14.1243239265
H     6.1632303292     2.8600368104     15.0903880693
H     6.5820122649     3.3253160448     13.4090710675
C     3.5833433234     2.1756348614     7.2921698173
H     3.5703481477     1.0916157879     7.0932007026
H     4.4121425296     2.6183020516     6.717402458
H     2.6426209537     2.5990704046     6.911361201
C     3.2043078799     7.9210032145     15.106012321
H     2.6486428216     7.7520152733     14.1656430938
H     3.7064615739     8.9066559733     15.0316725363
C     4.7927625071     2.194751903     13.5546476714
H     4.4358917207     2.5464006091     12.5706475335
H     5.3304544671     1.2371206565     13.402018731
C     4.0448646295     8.5550987407     8.1148683276
H     3.0299135972     8.393994617     7.7256310749
H     4.759070116     8.1951283312     7.3571540541
H     4.1921555913     9.6410967072     8.2321756482
C     5.8861201024     5.5679588169     14.3412100727
H     6.6053992684     5.5579496782     13.5018999399
H     6.4534655122     5.5988950644     15.2932652931
C     2.6619241288     1.2854210864     13.8109237619
H     3.03028359     0.3072886671     13.4437089456
H     2.2659168902     1.8384151971     12.9377045086
C     0.5175532632     6.7082951844     17.284548566
H     -0.0133943437     7.6693554725     17.4328808619
H     1.0144408137     6.4506524807     18.2417812498
C     1.5697800377     1.0315777701     14.8114695612
H     0.8233826154     0.3508509723     14.3570170126
H     1.9905562997     0.5308750039     15.7058321694
C     -0.757776813     3.4212831765     16.3139692111
H     -1.1884780151     3.722150073     15.3392956994
H     -1.5981360865     3.2730186745     17.0217153271
C     -0.0276371616     2.114581904     16.1546800372
H     0.416480546     1.8084283254     17.1232705328
H     -0.7657158282     1.3395249621     15.8667566259
C     2.2537324875     7.9554845273     16.2706617039
H     2.8208256931     8.0128203937     17.2208606149
H     1.6233354967     8.8629346366     16.1927128071
C     -2.1769481025     2.295526719     10.5502758228
H     -2.1991873795     1.9868262787     9.4941781112
H     -3.0217371538     2.9804283521     10.723624067
H     -2.3537111517     1.3984046924     11.1651622727
C     -0.8205278985     3.3976814689     12.3718980868
H     -0.810454266     2.5174004095     13.0339565038
H     -1.7032155949     4.0088277936     12.6222415589
H     0.075510528     3.9923481284     12.6047868508
P     2.6121304969     4.6293391618     11.8459716852
O     2.2334071074     5.6881688914     12.9168329956
C     4.3518180726     4.9556095982     11.3007628418
N     5.4993702668     4.9027609075     11.0989323058
17
PhPO2_CN_K @PBE0-D3/def2-TZVP
C     -2.0582912559     0.0016933827     0.6291176354
C     -2.6142659514     1.2077121327     1.0475148113
C     -3.7242072756     1.2068825081     1.8771210973
H     -4.1572183974     2.1454158229     2.2037091551
C     -4.2802401799     0.003690367     2.2896786448
H     -5.1495868899     0.00447197     2.9376503685
C     -3.7262623813     -1.2004984052     1.8772675549
H     -4.1608750662     -2.1382516364     2.2039692502
C     -2.616325593     -1.2033230018     1.0476577542
O     0.1564764955     1.2760646952     -0.3268562239
O     0.154077018     -1.2767393447     -0.3269592148
P     -0.6208133643     0.0003957452     -0.4424231195
K     2.3859153975     -0.0024454081     -0.190129401
N     -1.8040052163     0.0016285316     -3.1615486081
C     -1.3657441927     0.0011683925     -2.0960773218
H     -2.162523928     2.1381475593     0.7229410782
H     -2.1661738592     -2.134563571     0.7231844491
17
TS PNC_PCN PhPO2CN_K @PBE0-D3/def2-TZVP
C     0.182938606     0.0001635679     0.1246356983
C     -0.407115168     1.2107088256     0.4739792843
C     -1.5971024074     1.2075060783     1.1814717074
H     -2.0638713943     2.1455661944     1.4581435256
C     -2.1914450935     0.0032576163     1.5342335365
H     -3.1248397954     0.0044694319     2.085776041
C     -1.5977881991     -1.2025324715     1.1856065305
H     -2.065090624     -2.1393719001     1.4654954924
C     -0.4078036828     -1.208840126     0.4781305037
O     2.4470312806     1.2910235285     -0.7136197628
O     2.4462791616     -1.2948652402     -0.7091886644
P     1.7321880689     -0.0017683618     -0.7439817809
K     4.2605018368     -0.005254308     -2.3257369436
N     1.6879081552     -0.0057832954     -3.0853479958
C     0.551312442     -0.0049018288     -2.7935488446
H     0.0740564785     2.1380790906     0.1883072806
H     0.0728403351     -2.1374588018     0.1956433919
17
PhPO2_NC_K @PBE0-D3/def2-TZVP
C     -2.0602928962     0.0016961978     0.611370941
C     -2.6143950188     1.2071781805     1.0326830822
C     -3.7224113139     1.2064315993     1.8650342895
H     -4.1539459071     2.1452828325     2.1928263424
C     -4.2779982871     0.0036880191     2.2791125016
H     -5.1453870306     0.0044674001     2.9297258699
C     -3.7244948494     -1.2000508532     1.86513898
H     -4.1576540239     -2.1381252641     2.1930123655
C     -2.616482217     -1.2027875062     1.032785567
O     0.1515457692     1.2730014479     -0.3508803891
O     0.1491876022     -1.2736387148     -0.3509510416
P     -0.6247634789     0.0004024797     -0.4603613893
K     2.3767547688     -0.00238608     -0.2136611981
N     -1.3555490319     0.0011265642     -2.0179959781
C     -1.8307139727     0.001600349     -3.0862319662
H     -2.1634386938     2.1375921215     0.7073253433
H     -2.1671379187     -2.1340062032     0.70750042
17
PhPO2_CN_Na @PBE0-D3/def2-TZVP
C     -2.0381940615     0.0016779684     0.6266381295
 C     -2.594632856     1.208661185     1.042368594
 C     -3.7075248132     1.2071308477     1.8676404563
 H     -4.1414636093     2.1455205766     2.1930189426
 C     -4.2648078826     0.0036913597     2.2776824944
 H     -5.1364627782     0.0044794963     2.9224262405
 C     -3.709680924     -1.2007540551     1.8676688859
 H     -4.1452994726     -2.138357389     2.1930697943
 C     -2.5967935068     -1.2042969641     1.042397306
 O     0.1990660813     1.2642539743     -0.3157914333
 O     0.1968117643     -1.2649160554     -0.3157511826
 P     -0.6021216323     0.0003797428     -0.4403302766
 Na     2.0355701733     -0.0019635037     -0.1359923234
 N     -1.7794331258     0.0013862422     -3.1564820016
 C     -1.3358807168     0.0010077345     -2.0934904172
 H     -2.142694172     2.139790605     0.7203468216
 H     -2.1465231077     -2.1362420255     0.7203978796
17
TS PNC_PCN PhPO2CN_Na @PBE0-D3/def2-TZVP
C     0.2087710959     -0.0012855889     0.1379510901
C     -0.3789577166     1.2100588721     0.4908194394
C     -1.5717460014     1.2039687375     1.192625764
H     -2.0384531212     2.1407292459     1.473040017
C     -2.1694475495     -0.0020478835     1.5340345331
H     -3.1054375019     -0.0023350854     2.0810147091
C     -1.5783090195     -1.2076966532     1.1801290848
H     -2.0501152995     -2.1447589728     1.4508337715
C     -0.3855518353     -1.2130051309     0.478263225
O     2.4820273681     1.2830486432     -0.7293352805
O     2.4750126251     -1.2889264203     -0.7426851637
P     1.7522474208     -0.0010108552     -0.7258380364
Na     3.871865365     0.0013239402     -2.2885200615
N     1.7165714342     0.0114097282     -3.1003280513
C     0.5741822729     0.0131521662     -2.8339239663
H     0.1044929136     2.1382946554     0.2120467941
H     0.0928475494     -2.1409193987     0.1898721317
17
PhPO2_NC_Na @PBE0-D3/def2-TZVP
C     -2.0416427666     0.0016810651     0.6074746436
C     -2.5957898104     1.2080357607     1.0267906035
C     -3.7058624503     1.2066920649     1.8560430479
H     -4.1380148367     2.1453756431     2.1830500879
C     -4.2622013693     0.0036865504     2.2682829361
H     -5.131146689     0.0044712867     2.916678279
C     -3.7080216001     -1.2003220226     1.8560629
H     -4.1418573122     -2.13822333     2.1830856352
C     -2.5979533589     -1.2036707858     1.0268104479
O     0.1922282549     1.2615768015     -0.339325318
O     0.1899785335     -1.2622248539     -0.3392911263
P     -0.6074214024     0.0003860253     -0.4598173662
Na     2.026525896     -0.0019536332     -0.1558002113
N     -1.3226932516     0.0010017694     -2.0164959956
C     -1.7999753702     0.0014083719     -3.0843876777
H     -2.1447471387     2.1391289822     0.7036187456
H     -2.1485818281     -2.1355771256     0.7036541086
16
PhPO2CN- truncated model @PBE0-D3/def2-TZVP
C         -0.45384        0.00012       -0.18316
C         -1.14115       -1.20548       -0.07018
C         -2.50774       -1.20382        0.15929
H         -3.04357       -2.14202        0.24678
C         -3.18941       -0.00021        0.27634
H         -4.25847       -0.00034        0.45732
C         -2.50780        1.20357        0.16067
H         -3.04368        2.14165        0.24924
C         -1.14122        1.20556       -0.06880
O          1.76655       -1.27560       -1.12419
O          1.76651        1.27721       -1.12239
P          1.31394        0.00035       -0.48234
N          2.46270       -0.00158        2.25151
C          1.99504       -0.00084        1.19861
H         -0.59498       -2.13624       -0.17260
H         -0.59508        2.13647       -0.17014
16
PhPO2NC- truncated model @PBE0-D3/def2-TZVP
C         -0.43341        0.00005       -0.17006
C         -1.12382       -1.20497       -0.07523
C         -2.49573       -1.20329        0.12069
H         -3.03319       -2.14177        0.19478
C         -3.18056       -0.00008        0.22080
H         -4.25384       -0.00012        0.37485
C         -2.49577        1.20320        0.12120
H         -3.03325        2.14164        0.19568
C         -1.12386        1.20500       -0.07471
O          1.80957       -1.27299       -1.05480
O          1.80955        1.27365       -1.05402
P          1.33930        0.00013       -0.42858
N          1.92514       -0.00036        1.18915
C          2.34529       -0.00069        2.28020
H         -0.57553       -2.13576       -0.16409
H         -0.57559        2.13584       -0.16318
15
PhPOCN- truncated model @PBE0-D3/def2-TZVP
C         -0.24829       -0.10273       -0.23551
C         -0.98194       -1.10672        0.38824
C         -2.34256       -0.95135        0.62085
H         -2.90163       -1.74121        1.11468
C         -0.90986        1.05696       -0.63542
C         -2.26572        1.21839       -0.40120
H         -2.76422        2.13343       -0.70755
C         -2.99055        0.21156        0.22881
H         -4.05392        0.33449        0.40824
P          1.53331       -0.45629       -0.65817
O          1.88742       -1.76669        0.01703
C          2.10840        0.93705        0.44185
N          2.59971        1.83276        0.98818
H         -0.34843        1.84573       -1.12985
H         -0.44564       -2.00280        0.68796


 