76
1_4_Acr_nap_acr/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/1_4_Acr_nap_acr.log
C         -0.70599       -0.00005        3.32782
C         -1.40289       -0.00004        2.14546
C         -0.71299       -0.00002        0.90982
C          0.71299       -0.00001        0.90981
C          1.40290       -0.00002        2.14546
C          0.70600       -0.00004        3.32782
H         -1.24269       -0.00006        4.27159
H         -2.48761       -0.00004        2.13681
C         -1.39960       -0.00000       -0.33726
C          1.39960       -0.00001       -0.33727
H          2.48762       -0.00002        2.13681
H          1.24271       -0.00004        4.27158
C          0.70439        0.00001       -1.52215
C         -0.70439        0.00001       -1.52215
H          1.25731        0.00001       -2.45578
H         -1.25732        0.00003       -2.45577
C          3.50074        1.22134       -0.30809
C          3.50076       -1.22134       -0.30802
C          2.77130        2.42063       -0.29289
C          4.90410        1.25920       -0.27920
C          4.90412       -1.25917       -0.27912
C          2.77135       -2.42064       -0.29277
C          3.41890        3.64476       -0.25699
H          1.68845        2.38551       -0.31015
C          5.52400        2.50981       -0.24793
C          5.52404       -2.50976       -0.24773
H          1.68850       -2.38556       -0.31006
C          3.41897       -3.64476       -0.25677
C          4.80820        3.69915       -0.23687
H          2.83019        4.55717       -0.24534
H          6.60944        2.55197       -0.23272
C          4.80828       -3.69912       -0.23660
H          6.60949       -2.55190       -0.23248
H          2.83028       -4.55718       -0.24507
H          5.32811        4.65129       -0.21197
H          5.32821       -4.65125       -0.21162
C         -3.50074        1.22134       -0.30798
C         -3.50075       -1.22133       -0.30813
C         -2.77131        2.42063       -0.29270
C         -4.90410        1.25919       -0.27909
C         -4.90412       -1.25917       -0.27927
C         -2.77135       -2.42064       -0.29294
C         -3.41891        3.64476       -0.25669
H         -1.68845        2.38552       -0.30999
C         -5.52400        2.50980       -0.24770
C         -5.52404       -2.50977       -0.24801
H         -1.68849       -2.38555       -0.31018
C         -3.41897       -3.64477       -0.25707
C         -4.80821        3.69914       -0.23655
H         -2.83020        4.55717       -0.24497
H         -6.60944        2.55196       -0.23249
C         -4.80827       -3.69912       -0.23696
H         -6.60949       -2.55191       -0.23279
H         -2.83027       -4.55718       -0.24542
H         -5.32812        4.65128       -0.21156
H         -5.32820       -4.65126       -0.21207
N         -2.82210        0.00000       -0.34986
N          2.82210       -0.00001       -0.34987
C          5.76217        0.00002       -0.29011
C         -5.76217        0.00001       -0.29014
C          6.63372       -0.00004       -1.56045
H          7.27659        0.88467       -1.59434
H          7.27654       -0.88478       -1.59430
H          6.00572       -0.00004       -2.45546
C          6.66691        0.00004        0.95680
H          7.31216       -0.88281        0.97550
H          7.31224        0.88284        0.97540
H          6.06272        0.00012        1.86824
C         -6.66693       -0.00010        0.95676
H         -7.31217       -0.88296        0.97535
H         -6.06275       -0.00012        1.86821
H         -7.31227        0.88269        0.97545
C         -6.63371        0.00011       -1.56049
H         -7.27655        0.88483       -1.59430
H         -6.00569        0.00018       -2.45549
H         -7.27655       -0.88461       -1.59445
58
1_4_Cz_nap_cz/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/1_4_Cz_nap_cz.log
C          0.70549       -1.71933        2.94945
C          1.40107       -1.11466        1.93278
C          0.71396       -0.48957        0.86345
C         -0.71397       -0.48956        0.86344
C         -1.40110       -1.11464        1.93277
C         -0.70554       -1.71932        2.94945
H          1.24407       -2.19172        3.76519
H          2.48527       -1.10066        1.93802
C          1.40062        0.17080       -0.19588
C         -1.40062        0.17081       -0.19590
H         -2.48530       -1.10062        1.93799
H         -1.24413       -2.19169        3.76518
C         -0.70276        0.82885       -1.18224
C          0.70278        0.82884       -1.18223
H         -1.25128        1.32415       -1.97677
H          1.25131        1.32416       -1.97675
N         -2.81247        0.16820       -0.22661
C         -3.62186        1.29353       -0.12169
C         -3.61854       -0.94205       -0.45277
C         -3.25865        2.61794        0.10864
C         -4.97264        0.90062       -0.26377
C         -3.24862       -2.27047       -0.64876
C         -4.97035       -0.52845       -0.47598
C         -4.27945        3.55657        0.18774
H         -2.21770        2.90159        0.22370
C         -5.97804        1.86501       -0.17864
C         -4.26586       -3.19254       -0.85909
H         -2.20622       -2.57067       -0.63472
C         -5.97181       -1.47711       -0.68935
C         -5.62481        3.18859        0.04490
H         -4.02755        4.59767        0.36618
H         -7.02120        1.58155       -0.28483
C         -5.61310       -2.80466       -0.87778
H         -4.00916       -4.23624       -1.01363
H         -7.01581       -1.17808       -0.71055
H         -6.39661        3.94889        0.11169
H         -6.38197       -3.55255       -1.04429
N          2.81248        0.16820       -0.22658
C          3.61856       -0.94206       -0.45273
C          3.62187        1.29353       -0.12168
C          3.24864       -2.27048       -0.64871
C          4.97036       -0.52845       -0.47596
C          3.25864        2.61794        0.10862
C          4.97264        0.90063       -0.26377
C          4.26588       -3.19254       -0.85904
H          2.20623       -2.57068       -0.63465
C          5.97182       -1.47710       -0.68933
C          4.27944        3.55658        0.18769
H          2.21769        2.90157        0.22369
C          5.97803        1.86502       -0.17867
C          5.61311       -2.80466       -0.87774
H          4.00919       -4.23625       -1.01357
H          7.01582       -1.17807       -0.71053
C          5.62480        3.18860        0.04484
H          4.02754        4.59768        0.36612
H          7.02120        1.58157       -0.28487
H          6.38198       -3.55255       -1.04425
H          6.39660        3.94891        0.11160
62
1_4_Dpa_nap_dpa/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/1_4_Dpa_nap_dpa.log
C          0.70504       -1.93948        2.90058
C          1.39835       -1.26420        1.92748
C          0.71412       -0.56287        0.90490
C         -0.71411       -0.56286        0.90491
C         -1.39833       -1.26419        1.92751
C         -0.70501       -1.93948        2.90059
H          1.24507       -2.46907        3.67964
H          2.48229       -1.25404        1.93313
C          1.40893        0.17790       -0.09882
C         -1.40893        0.17791       -0.09879
H         -2.48226       -1.25402        1.93318
H         -1.24502       -2.46907        3.67966
C         -0.70177        0.91583       -1.02279
C          0.70176        0.91582       -1.02280
H         -1.24611        1.48554       -1.76924
H          1.24609        1.48554       -1.76926
N         -2.82593        0.17510       -0.12948
N          2.82593        0.17510       -0.12953
C          3.49590        1.41593       -0.13327
C          3.05524        2.43684        0.71718
C          4.58071        1.65701       -0.98376
C          3.68777        3.67270        0.71220
H          2.21407        2.24828        1.37682
C          5.21760        2.89225       -0.96739
H          4.91809        0.87343       -1.65419
C          4.77611        3.90852       -0.12467
H          3.33351        4.45404        1.37835
H          6.05798        3.06427       -1.63377
H          5.27318        4.87340       -0.12067
C          3.50549       -1.03002       -0.38712
C          4.80114       -1.23645        0.10683
C          2.87884       -2.05807       -1.09992
C          5.45273       -2.44022       -0.12448
H          5.28739       -0.44848        0.67275
C          3.53513       -3.26499       -1.30927
H          1.87554       -1.90421       -1.48328
C          4.82600       -3.46512       -0.83017
H          6.45664       -2.58231        0.26526
H          3.03156       -4.05246       -1.86253
H          5.33674       -4.40738       -1.00096
C         -3.49590        1.41593       -0.13329
C         -4.58071        1.65697       -0.98379
C         -3.05525        2.43689        0.71710
C         -5.21761        2.89221       -0.96749
H         -4.91810        0.87335       -1.65418
C         -3.68777        3.67275        0.71206
H         -2.21407        2.24836        1.37675
C         -4.77612        3.90852       -0.12482
H         -6.05799        3.06419       -1.63388
H         -3.33352        4.45412        1.37816
H         -5.27319        4.87340       -0.12087
C         -3.50549       -1.03002       -0.38706
C         -4.80112       -1.23646        0.10694
C         -2.87885       -2.05807       -1.09988
C         -5.45271       -2.44024       -0.12436
H         -5.28735       -0.44849        0.67287
C         -3.53514       -3.26500       -1.30920
H         -1.87556       -1.90420       -1.48327
C         -4.82600       -3.46513       -0.83006
H         -6.45661       -2.58234        0.26542
H         -3.03158       -4.05247       -1.86248
H         -5.33674       -4.40739       -1.00083
70
1_4_Mecz_nap_mecz/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/1_4_Mecz_nap_mecz.log
C         -0.71047        0.00009        3.32762
C         -1.40657        0.00007        2.14393
C         -0.71439        0.00005        0.90924
C          0.71177        0.00004        0.91115
C          1.40066        0.00007        2.14768
C          0.70141        0.00009        3.32951
H         -1.24866        0.00011        4.27044
H         -2.49159        0.00007        2.13400
C         -1.39836        0.00001       -0.33799
C          1.39909        0.00001       -0.33420
H          2.48571        0.00007        2.14049
H          1.23708        0.00011        4.27377
C          0.70623        0.00001       -1.52020
C         -0.70229        0.00001       -1.52209
H          1.26053       -0.00002       -2.45311
H         -1.25409       -0.00001       -2.45648
N          2.81731       -0.00001       -0.34160
C          3.62578       -1.13989       -0.32152
C          3.62578        1.13987       -0.32152
C          3.27448       -2.50161       -0.30531
C          4.97563       -0.72015       -0.30909
C          3.27449        2.50159       -0.30528
C          4.97564        0.72012       -0.30908
C          4.33965       -3.40034       -0.28790
C          6.00977       -1.65710       -0.29262
C          4.33967        3.40031       -0.28782
C          6.00978        1.65707       -0.29257
C          5.68170       -3.00133       -0.28374
H          4.10642       -4.46202       -0.27485
H          7.04601       -1.33237       -0.28448
C          5.68171        3.00130       -0.28366
H          4.10645        4.46200       -0.27473
H          7.04602        1.33233       -0.28443
H          6.46277       -3.75501       -0.27033
H          6.46279        3.75498       -0.27022
N         -2.81655       -0.00000       -0.34911
C         -3.62499        1.13986       -0.32581
C         -3.62497       -1.13989       -0.32580
C         -3.27367        2.50158       -0.31073
C         -4.97479        0.72011       -0.30900
C         -3.27364       -2.50161       -0.31074
C         -4.97478       -0.72015       -0.30901
C         -4.33877        3.40030       -0.28956
C         -6.00889        1.65705       -0.28914
C         -4.33874       -3.40033       -0.28960
C         -6.00887       -1.65710       -0.28915
C         -5.68080        3.00128       -0.28103
H         -4.10551        4.46198       -0.27725
H         -7.04509        1.33231       -0.27776
C         -5.68077       -3.00133       -0.28106
H         -4.10547       -4.46202       -0.27731
H         -7.04508       -1.33237       -0.27778
H         -6.46183        3.75496       -0.26498
H         -6.46179       -3.75501       -0.26503
C          1.86408       -3.01917       -0.29669
H          1.30319       -2.66585        0.57400
H          1.30395       -2.70958       -1.18379
H          1.87001       -4.11149       -0.26853
C          1.86410        3.01914       -0.29663
H          1.30397        2.70962       -1.18376
H          1.30320        2.66575        0.57403
H          1.87003        4.11146       -0.26838
C         -1.86326        3.01914       -0.30756
H         -1.29889        2.66594        0.56091
H         -1.30668        2.70943       -1.19688
H         -1.86909        4.11147       -0.27955
C         -1.86323       -3.01917       -0.30760
H         -1.30665       -2.70941       -1.19689
H         -1.29886       -2.66602        0.56090
H         -1.86906       -4.11149       -0.27965
60
1_4_Phe_nap_phe/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/1_4_Phe_nap_phe.log
C         -0.70573       -0.00002        3.17281
C         -1.40267       -0.00001        1.99032
C         -0.71317       -0.00000        0.75439
C          0.71318       -0.00000        0.75439
C          1.40268       -0.00001        1.99031
C          0.70574       -0.00001        3.17280
H         -1.24288       -0.00002        4.11622
H         -2.48719       -0.00001        1.98608
C         -1.39923        0.00000       -0.49460
C          1.39922        0.00000       -0.49461
H          2.48720       -0.00001        1.98607
H          1.24290       -0.00002        4.11621
C          0.70460        0.00001       -1.67942
C         -0.70460        0.00001       -1.67942
H          1.25837        0.00001       -2.61237
H         -1.25838        0.00001       -2.61236
C          3.51811        1.20638       -0.37710
C          3.51811       -1.20637       -0.37710
C          2.87696        2.44057       -0.29033
C          4.91950        1.17551       -0.32805
C          4.91950       -1.17550       -0.32804
C          2.87696       -2.44056       -0.29032
C          3.61510        3.61624       -0.16447
H          1.79369        2.47564       -0.32668
C          5.65172        2.34144       -0.19464
C          5.65172       -2.34143       -0.19463
H          1.79369       -2.47564       -0.32667
C          3.61510       -3.61624       -0.16445
C          5.00111        3.57239       -0.11642
H          3.09271        4.56555       -0.10353
H          6.73336        2.26349       -0.16073
C          5.00111       -3.57239       -0.11641
H          6.73336       -2.26348       -0.16072
H          3.09271       -4.56554       -0.10351
H          5.58139        4.48375       -0.01818
H          5.58139       -4.48374       -0.01816
C         -3.51811        1.20638       -0.37708
C         -3.51811       -1.20637       -0.37710
C         -2.87696        2.44057       -0.29032
C         -4.91951        1.17551       -0.32801
C         -4.91950       -1.17551       -0.32803
C         -2.87696       -2.44056       -0.29035
C         -3.61510        3.61624       -0.16444
H         -1.79370        2.47565       -0.32667
C         -5.65172        2.34144       -0.19460
C         -5.65172       -2.34144       -0.19464
H         -1.79369       -2.47564       -0.32671
C         -3.61509       -3.61624       -0.16450
C         -5.00112        3.57239       -0.11638
H         -3.09272        4.56555       -0.10351
H         -6.73336        2.26349       -0.16068
C         -5.00111       -3.57239       -0.11644
H         -6.73336       -2.26349       -0.16071
H         -3.09270       -4.56555       -0.10358
H         -5.58139        4.48375       -0.01813
H         -5.58138       -4.48375       -0.01821
N         -2.81932        0.00000       -0.51807
O          5.62092        0.00000       -0.43184
O         -5.62093        0.00000       -0.43179
N          2.81932        0.00000       -0.51809
106
1_4_Tbucz_nap_tbucz/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/1_4_Tbucz_nap_tbucz.log
C         -0.70266        0.06441        3.64431
C         -1.39643        0.10977        2.46123
C         -0.71306        0.03689        1.22250
C          0.71305       -0.03688        1.22251
C          1.39641       -0.10973        2.46125
C          0.70263       -0.06435        3.64431
H         -1.23841        0.12316        4.58678
H         -2.47703        0.19924        2.45771
C         -1.40160        0.03250       -0.02480
C          1.40159       -0.03251       -0.02479
H          2.47702       -0.19921        2.45773
H          1.23838       -0.12309        4.58679
C          0.70243       -0.00599       -1.21019
C         -0.70242        0.00595       -1.21020
H          1.25113       -0.00075       -2.14639
H         -1.25112        0.00068       -2.14640
N          2.81198       -0.06429       -0.04994
C          3.58439       -1.06494       -0.63142
C          3.65954        0.94925        0.38883
C          3.19366       -2.26749       -1.20575
C          4.94754       -0.70490       -0.54372
C          3.35595        2.16130        0.99582
C          4.99544        0.58522        0.10884
C          4.18979       -3.10356       -1.69916
H          2.14732       -2.54850       -1.26703
C          5.91927       -1.56570       -1.04554
C          4.41382        2.99901        1.33309
H          2.33012        2.44641        1.20423
C          6.03036        1.44716        0.46013
C          5.55615       -2.77898       -1.63400
H          3.88497       -4.04183       -2.14841
H          6.96635       -1.28350       -0.97413
C          5.75664        2.66769        1.08087
H          4.17738        3.94382        1.80897
H          7.05598        1.16135        0.24231
N         -2.81198        0.06428       -0.04995
C         -3.58438        1.06493       -0.63144
C         -3.65954       -0.94925        0.38882
C         -3.19365        2.26747       -1.20578
C         -4.94754        0.70489       -0.54374
C         -3.35595       -2.16130        0.99582
C         -4.99545       -0.58522        0.10883
C         -4.18977        3.10355       -1.69920
H         -2.14731        2.54848       -1.26706
C         -5.91926        1.56570       -1.04557
C         -4.41383       -2.99900        1.33309
H         -2.33013       -2.44641        1.20424
C         -6.03036       -1.44716        0.46012
C         -5.55614        2.77897       -1.63403
H         -3.88496        4.04181       -2.14845
H         -6.96634        1.28350       -0.97416
C         -5.75665       -2.66768        1.08087
H         -4.17739       -3.94381        1.80899
H         -7.05599       -1.16135        0.24230
C          6.64541       -3.70412       -2.18102
C          6.91429        3.59454        1.45835
C          7.69601        3.97554        0.19224
H          8.53316        4.63640        0.44376
H          8.10530        3.09448       -0.31066
H          7.04969        4.49667       -0.52094
C          7.85023        2.86806        2.43590
H          8.26256        1.95458        1.99740
H          8.69012        3.51473        2.71380
H          7.31611        2.58810        3.34935
C          6.43350        4.88337        2.12761
H          5.78296        5.46557        1.46685
H          5.88970        4.68004        3.05592
H          7.29526        5.50967        2.37914
C          7.59802       -4.09891       -1.04258
H          8.38907       -4.75839       -1.41695
H          8.07715       -3.22357       -0.59432
H          7.05809       -4.62629       -0.24993
C          7.43494       -2.96989       -3.27499
H          7.90841       -2.06154       -2.89102
H          8.22457       -3.61536       -3.67585
H          6.77701       -2.67986       -4.10022
C          6.07037       -4.98570       -2.78695
H          5.51770       -5.57252       -2.04600
H          5.40175       -4.77287       -3.62746
H          6.88584       -5.61147       -3.16320
C         -6.91431       -3.59453        1.45834
C         -6.64539        3.70411       -2.18108
C         -6.43352       -4.88335        2.12763
H         -5.78298       -5.46556        1.46687
H         -5.88972       -4.68001        3.05593
H         -7.29529       -5.50964        2.37916
C         -7.69601       -3.97554        0.19223
H         -8.53316       -4.63639        0.44374
H         -8.10529       -3.09448       -0.31068
H         -7.04968       -4.49667       -0.52094
C         -7.85026       -2.86804        2.43588
H         -7.31615       -2.58807        3.34933
H         -8.26259       -1.95456        1.99737
H         -8.69015       -3.51471        2.71377
C         -7.59802        4.09889       -1.04266
H         -8.38907        4.75837       -1.41704
H         -8.07716        3.22356       -0.59440
H         -7.05811        4.62628       -0.25000
C         -7.43490        2.96987       -3.27506
H         -8.22452        3.61534       -3.67594
H         -6.77695        2.67984       -4.10028
H         -7.90836        2.06152       -2.89110
C         -6.07035        4.98569       -2.78699
H         -5.51768        5.57251       -2.04603
H         -5.40172        4.77286       -3.62750
H         -6.88581        5.61147       -3.16325
74
1_4_Tri_nap_acr/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/1_4_Tri_nap_acr.log
C         -1.52291       -2.83831       -2.02148
C         -2.11916       -1.83959       -1.29622
C         -1.33654       -0.85519       -0.64598
C          0.09181       -0.90938       -0.72550
C          0.66776       -1.94978       -1.49983
C         -0.11858       -2.88399       -2.12853
H         -2.13061       -3.58735       -2.51983
H         -3.19884       -1.77882       -1.21394
C         -1.95984        0.19874        0.07834
C          0.85006        0.11243       -0.06265
H          1.74470       -2.00431       -1.57946
H          0.35059       -3.66665       -2.71747
C          0.19273        1.13205        0.60027
C         -1.20680        1.17582        0.68034
H          0.78892        1.90173        1.07729
H         -1.70737        1.97177        1.22178
C          2.33028        0.14604       -0.01554
C          4.23307        1.35410        0.21110
C          4.34234       -0.89362        0.01052
N          3.01076       -1.00010       -0.07401
N          2.89990        1.34820        0.13000
N          4.99937        0.25897        0.15180
C          5.12714       -2.14041       -0.05774
C          6.52481       -2.09432       -0.05592
C          4.47505       -3.37639       -0.12699
C          7.25995       -3.26999       -0.12672
H          7.01364       -1.12786       -0.00131
C          5.21458       -4.54960       -0.19555
H          3.39040       -3.39588       -0.11891
C          6.60696       -4.49893       -0.19667
H          8.34503       -3.22983       -0.12760
H          4.70493       -5.50703       -0.24629
H          7.18367       -5.41773       -0.25087
C          4.90479        2.65761        0.37135
C          6.29332        2.71974        0.52609
C          4.15555        3.83879        0.36990
C          6.92248        3.94789        0.67977
H          6.85918        1.79473        0.52492
C          4.78894        5.06492        0.52184
H          3.08041        3.77277        0.24393
C          6.17236        5.12201        0.67783
H          8.00057        3.99140        0.80161
H          4.20377        5.97955        0.51782
H          6.66616        6.08203        0.79731
C         -4.10485        0.91068       -0.81770
C         -4.01018       -0.44276        1.21371
C         -3.42439        1.53436       -1.87534
C         -5.50721        0.95907       -0.76547
C         -5.40953       -0.43637        1.32885
C         -3.23644       -1.14556        2.15071
C         -4.11989        2.20657       -2.86711
H         -2.34249        1.48795       -1.91424
C         -6.17548        1.64865       -1.77899
C         -6.31294        0.30197        0.34864
C         -5.98064       -1.13242        2.39593
H         -2.15720       -1.15196        2.05380
C         -3.83678       -1.82931        3.19534
C         -5.50831        2.27172       -2.82482
H         -3.56895        2.67981       -3.67438
H         -7.26017        1.69957       -1.74565
C         -5.22100       -1.82584        3.32823
H         -7.06203       -1.12908        2.49995
H         -3.21490       -2.36540        3.90601
H         -6.06494        2.79765       -3.59368
H         -5.70360       -2.35489        4.14358
N         -3.37882        0.24268        0.17215
C         -7.30222       -0.70165       -0.27381
H         -7.98102       -0.20419       -0.97231
H         -6.76389       -1.48197       -0.81882
H         -7.91243       -1.18247        0.49602
C         -7.09286        1.39055        1.11031
H         -7.69691        0.95210        1.91032
H         -6.40417        2.11166        1.55879
H         -7.76550        1.93270        0.43888
65
1_4_Tri_nap_cz/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/1_4_Tri_nap_cz.log
C          1.94838       -3.35222       -1.15499
C          2.56230       -2.21573       -0.69599
C          1.80265       -1.06869       -0.35732
C          0.37304       -1.11177       -0.44362
C         -0.21896       -2.29807       -0.95023
C          0.54754       -3.38216       -1.30037
H          2.54138       -4.22497       -1.41054
H          3.64038       -2.17700       -0.58873
C          2.43918        0.12873        0.07747
C         -0.37405        0.04605       -0.04561
H         -1.29539       -2.34258       -1.04069
H          0.06488       -4.27488       -1.68713
C          0.29688        1.17857        0.37738
C          1.69497        1.22685        0.44002
H         -0.28839        2.04681        0.65821
H          2.20264        2.12940        0.76426
C         -1.85342        0.11683       -0.02944
C         -3.72991        1.38475       -0.10281
C         -3.89086       -0.84983        0.18662
N         -2.56130       -0.99990        0.15028
N         -4.52192        0.31906        0.06308
N         -2.39671        1.33353       -0.15727
C         -4.37186        2.70575       -0.24084
C         -3.59478        3.84160       -0.49089
C         -5.75976        2.82998       -0.12197
C         -4.20000        5.08449       -0.61956
H         -2.52055        3.72661       -0.58536
C         -6.36073        4.07519       -0.24911
H         -6.34740        1.93952        0.07191
C         -5.58290        5.20400       -0.49811
H         -3.59323        5.96322       -0.81618
H         -7.43844        4.16744       -0.15394
H         -6.05470        6.17721       -0.59825
C         -4.70451       -2.06514        0.37697
C         -6.10036       -1.99231        0.33387
C         -4.08195       -3.29825        0.59945
C         -6.86279       -3.13972        0.50660
H         -6.56614       -1.02838        0.16098
C         -4.84873       -4.44261        0.77416
H         -2.99850       -3.33686        0.63907
C         -6.23912       -4.36613        0.72688
H         -7.94630       -3.07945        0.46953
H         -4.36201       -5.39719        0.94983
H         -6.83718       -5.26253        0.86302
N          3.84791        0.19602        0.14513
C          4.71738        0.18161       -0.94119
C          4.58514        0.41833        1.30309
C          4.42925        0.03053       -2.29553
C          6.03730        0.37270       -0.47232
C          4.14406        0.50841        2.62088
C          5.95319        0.52225        0.96212
C          5.49745        0.05879       -3.18285
H          3.41014       -0.10693       -2.64082
C          7.09153        0.39587       -1.38688
C          5.10364        0.71530        3.60363
H          3.09128        0.41791        2.86711
C          6.89607        0.72774        1.97043
C          6.81503        0.23631       -2.73760
H          5.30448       -0.05823       -4.24500
H          8.11207        0.54119       -1.04452
C          6.46484        0.82532        3.28614
H          4.79011        0.79073        4.64054
H          7.95153        0.80883        1.72695
H          7.62545        0.25212       -3.45957
H          7.18729        0.98698        4.07999
67
1_4_Tri_nap_dpa/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/1_4_Tri_nap_dpa.log
C         -0.62237       -3.56651       -0.84028
C          0.13363       -2.43810       -0.63858
C         -0.46456       -1.20469       -0.27057
C         -1.89350       -1.16386       -0.17099
C         -2.63955       -2.35434       -0.35045
C         -2.01971       -3.53407       -0.67299
H         -0.13331       -4.49409       -1.12338
H          1.20898       -2.48035       -0.74114
C          0.28053       -0.00324       -0.02182
C         -2.54468        0.07345        0.12470
H         -3.71592       -2.31870       -0.23173
H         -2.60652       -4.43798       -0.80507
C         -1.79554        1.20849        0.35224
C         -0.40074        1.16347        0.27793
H         -2.30153        2.13949        0.58600
H          0.17781        2.06435        0.44849
N         -3.95467        0.13785        0.19649
C         -4.53596        0.80034        1.30075
C         -5.56223        1.73538        1.13238
C         -4.06522        0.52306        2.58901
C         -6.11349        2.36929        2.23993
H         -5.92241        1.95932        0.13367
C         -4.61018        1.17584        3.68646
H         -3.27081       -0.20581        2.71574
C         -5.64082        2.09845        3.52091
H         -6.91002        3.09341        2.09529
H         -4.23459        0.95078        4.68033
H         -6.07067        2.60085        4.38171
C         -4.72399       -0.16537       -0.94611
C         -6.02712       -0.66020       -0.80622
C         -4.18604       -0.01003       -2.22722
C         -6.77470       -0.98084       -1.93120
H         -6.44289       -0.79080        0.18773
C         -4.93750       -0.35286       -3.34511
H         -3.17768        0.37478       -2.33911
C         -6.23557       -0.83458       -3.20771
H         -7.78385       -1.36271       -1.80659
H         -4.50359       -0.23029       -4.33314
H         -6.82071       -1.09516       -4.08388
C          1.75558        0.08451       -0.03353
C          3.61626        1.36236       -0.25241
C          3.81150       -0.83304        0.23548
C          4.23913        2.67329       -0.52119
C          5.62705        2.82340       -0.44011
C          3.44376        3.77320       -0.85843
C          6.21003        4.05851       -0.69086
H          6.22898        1.96053       -0.17741
C          4.03075        5.00598       -1.11046
H          2.36959        3.63775       -0.92153
C          5.41395        5.15151       -1.02649
H          7.28807        4.17070       -0.62467
H          3.40936        5.85652       -1.37424
H          5.87155        6.11676       -1.22327
C          4.64436       -2.01673        0.52327
C          6.03814       -1.93240        0.44917
C          4.04209       -3.23094        0.87004
C          6.81848       -3.04998        0.71391
H          6.48799       -0.98318        0.17964
C          4.82658       -4.34535        1.13637
H          2.96002       -3.27784        0.93232
C          6.21489       -4.25783        1.05772
H          7.90038       -2.98076        0.65227
H          4.35525       -5.28507        1.40814
H          6.82680       -5.13084        1.26566
N          2.48482       -1.00209        0.23478
N          4.42667        0.32643       -0.00363
N          2.28466        1.29136       -0.28008
71
1_4_Tri_nap_mecz/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/1_4_Tri_nap_mecz.log
C          1.84339       -2.80614       -2.06339
C          2.43849       -1.82112       -1.31776
C          1.65300       -0.84929       -0.65115
C          0.22518       -0.90111       -0.73557
C         -0.34865       -1.92728       -1.53010
C          0.43922       -2.84984       -2.17417
H          2.45246       -3.54546       -2.57435
H          3.51826       -1.76150       -1.23139
C          2.27274        0.18996        0.09429
C         -0.53422        0.10896       -0.05679
H         -1.42543       -1.98045       -1.61285
H         -0.02855       -3.62150       -2.77843
C          0.12159        1.11676        0.62556
C          1.52056        1.15795        0.71118
H         -0.47604        1.87830        1.11374
H          2.02070        1.94307        1.26884
C         -2.01484        0.14235       -0.01370
C         -3.91749        1.34736        0.22655
C         -4.02668       -0.89733       -0.01000
N         -2.69462       -1.00265       -0.09308
N         -4.68341        0.25323        0.14775
N         -2.58377        1.34216        0.14978
C         -4.58940        2.64819        0.40449
C         -3.84016        3.82927        0.42212
C         -5.97836        2.70799        0.55681
C         -4.47393        5.05303        0.59044
H         -2.76473        3.76531        0.29767
C         -6.60786        3.93376        0.72696
H         -6.54427        1.78317        0.54082
C         -5.85773        5.10776        0.74396
H         -3.88885        5.96765        0.60115
H         -7.68622        3.97552        0.84688
H         -6.35184        6.06591        0.87628
C         -4.81159       -2.14246       -0.09948
C         -6.20926       -2.09558       -0.10254
C         -4.15983       -3.37771       -0.18379
C         -6.94466       -3.26970       -0.19310
H         -6.69792       -1.12979       -0.03601
C         -4.89962       -4.54940       -0.27200
H         -3.07525       -3.39808       -0.17150
C         -6.29196       -4.49787       -0.27797
H         -8.02968       -3.22896       -0.19775
H         -4.39033       -5.50633       -0.33420
H         -6.86892       -5.41547       -0.34753
N          3.68658        0.22797        0.19282
C          4.53889        0.92107       -0.66958
C          4.44247       -0.39766        1.18685
C          4.24590        1.67322       -1.82122
C          5.86461        0.74528       -0.21065
C          4.03332       -1.21473        2.25585
C          5.80366       -0.08851        0.96243
C          5.34352        2.24220       -2.46473
C          6.93257        1.33397       -0.88933
C          5.05460       -1.68684        3.07844
C          6.79198       -0.58523        1.81351
C          6.66175        2.08658       -2.01860
H          5.15696        2.83105       -3.35930
H          7.95052        1.19895       -0.53586
C          6.40692       -1.38557        2.87469
H          4.77763       -2.32225        3.91590
H          7.83735       -0.34691        1.64087
H          7.47048        2.55728       -2.56888
H          7.15154       -1.78757        3.55466
C          2.86551        1.87509       -2.38022
H          2.38088        0.92557       -2.62767
H          2.20523        2.39631       -1.68076
H          2.92113        2.46973       -3.29530
C          2.60843       -1.60012        2.53854
H          1.97222       -0.73060        2.72796
H          2.15892       -2.14772        1.70443
H          2.56793       -2.24367        3.42072
66
1_4_Tri_nap_phe/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/1_4_Tri_nap_phe.log
C         -2.00113       -2.69700       -1.99539
C         -2.56437       -1.70049       -1.24106
C         -1.75071       -0.74766       -0.58168
C         -0.32516       -0.83272       -0.68428
C          0.21601       -1.86969       -1.48764
C         -0.60006       -2.77282       -2.12370
H         -2.63328       -3.42107       -2.50009
H         -3.64144       -1.62062       -1.14453
C         -2.33703        0.30595        0.17516
C          0.46679        0.15796       -0.01383
H          1.29025       -1.94692       -1.58354
H         -0.15749       -3.55376       -2.73500
C         -0.15480        1.17879        0.68000
C         -1.55185        1.25262        0.78438
H          0.46673        1.92500        1.16190
H         -2.02576        2.04806        1.34989
C          1.94863        0.15680        0.00803
C          3.88200        1.31811        0.21558
C          3.93558       -0.92944       -0.01206
N          2.60039       -1.00409       -0.07529
N          2.54754        1.34370        0.15761
N          4.62112        0.20617        0.13096
C          4.68997       -2.19288       -0.10775
C          6.08821       -2.17886       -0.12787
C          4.00839       -3.41262       -0.18130
C          6.79470       -3.37014       -0.22444
H          6.60018       -1.22467       -0.06966
C          4.71938       -4.60155       -0.27571
H          2.92385       -3.40736       -0.15621
C          6.11237       -4.58279       -0.29853
H          7.88025       -3.35491       -0.24228
H          4.18701       -5.54635       -0.32969
H          6.66673       -5.51386       -0.37289
C          4.58634        2.60377        0.37808
C          5.97849        2.63222        0.50867
C          3.86467        3.80178        0.40265
C          6.63846        3.84382        0.66418
H          6.52276        1.69460        0.48754
C          4.52884        5.01126        0.55633
H          2.78624        3.76199        0.29518
C          5.91575        5.03479        0.68815
H          7.71924        3.86127        0.76718
H          3.96506        5.93909        0.57254
H          6.43367        5.98182        0.80900
C         -4.50092        1.02896       -0.69740
C         -4.41470       -0.37417        1.26410
C         -3.91594        1.63761       -1.80614
C         -5.89778        1.06278       -0.57409
C         -5.81372       -0.30497        1.33739
C         -3.74123       -1.19816        2.16379
C         -4.70433        2.27242       -2.76452
H         -2.83695        1.61451       -1.91230
C         -6.68033        1.68560       -1.52957
C         -6.51289       -1.03860        2.27875
H         -2.65963       -1.25971        2.11498
C         -4.44554       -1.93092        3.11776
C         -6.08519        2.29979       -2.63116
H         -4.22480        2.74326       -3.61668
H         -7.75608        1.68372       -1.38813
C         -5.82962       -1.85495        3.17967
H         -7.59422       -0.95064        2.29369
H         -3.89798       -2.56210        3.81028
H         -6.70423        2.79184       -3.37394
H         -6.38345       -2.42318        3.91954
N         -3.74976        0.38969        0.29681
O         -6.54317        0.50300        0.50065
89
1_4_Tri_nap_tbucz/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/1_4_Tri_nap_tbucz.log
C         -0.23474       -3.00050       -2.20905
C         -0.90111       -1.99687       -1.55487
C         -0.19591       -1.04581       -0.77655
C          1.23486       -1.09669       -0.71791
C          1.88183       -2.16928       -1.38540
C          1.16664       -3.09585       -2.10326
H         -0.78678       -3.72235       -2.80310
H         -1.98025       -1.91821       -1.62092
C         -0.88866       -0.02873       -0.05876
C          1.92828       -0.08728        0.02874
H          2.95969       -2.23641       -1.33488
H          1.69098       -3.90619       -2.60122
C          1.20470        0.88418        0.69578
C         -0.19425        0.91857        0.65757
H          1.74927        1.62799        1.26630
H         -0.74263        1.68227        1.19927
C          3.40238        0.01374        0.12276
C          5.22304        0.73935        1.26040
C          5.47827       -0.29613       -0.73068
N          4.15713       -0.45516       -0.87307
N          6.05935        0.29168        0.31654
N          3.89409        0.62267        1.20912
C          5.80846        1.40202        2.44143
C          4.98508        1.82304        3.49082
C          7.18877        1.61313        2.51833
C          5.53712        2.44718        4.60140
H          3.91752        1.64681        3.41722
C          7.73650        2.23961        3.62984
H          7.81276        1.28065        1.69617
C          6.91267        2.65744        4.67287
H          4.89446        2.77013        5.41486
H          8.80854        2.40333        3.68443
H          7.34282        3.14650        5.54209
C          6.34219       -0.80826       -1.81099
C          7.73390       -0.75364       -1.68586
C          5.77174       -1.35344       -2.96638
C          8.54383       -1.24250       -2.70211
H          8.15894       -0.32733       -0.78386
C          6.58584       -1.83895       -3.98109
H          4.69063       -1.38047       -3.05235
C          7.97201       -1.78571       -3.85079
H          9.62403       -1.20074       -2.59985
H          6.13936       -2.25839       -4.87760
H          8.60713       -2.16656       -4.64536
N         -2.29795        0.01922       -0.08238
C         -3.15815       -0.92345        0.47693
C         -3.05663        1.09694       -0.53079
C         -2.87123       -2.13511        1.09283
C         -4.48708       -0.45995        0.35898
C         -2.65189        2.26902       -1.15631
C         -4.42250        0.83222       -0.28785
C         -3.93906       -2.88584        1.57323
H         -1.85074       -2.48872        1.19444
C         -5.53245       -1.23676        0.84977
C         -3.63661        3.17847       -1.52789
H         -1.60373        2.47019       -1.35200
C         -5.38276        1.76201       -0.67521
C         -5.27580       -2.46490        1.46256
H         -3.71515       -3.83248        2.05153
H         -6.55258       -0.87422        0.75514
C         -5.00530        2.95265       -1.29970
H         -3.32055        4.09392       -2.01485
H         -6.43209        1.55110       -0.48685
C         -6.44465       -3.29937        1.99082
C         -7.20855       -2.49289        3.05162
C         -7.39129       -3.64082        0.83042
C         -5.98191       -4.60985        2.63009
H         -6.55413       -2.23806        3.89108
H         -7.60462       -1.55902        2.64206
H         -8.05350       -3.07355        3.43859
H         -6.86991       -4.21954        0.06147
H         -8.23971       -4.23374        1.19021
H         -7.79046       -2.73951        0.35606
H         -6.85114       -5.16982        2.98932
H         -5.45140       -5.24560        1.91373
H         -5.32456       -4.43311        3.48764
C         -6.08230        3.95867       -1.71152
C         -7.04806        3.29352       -2.70359
C         -6.86086        4.40935       -0.46653
C         -5.49249        5.20129       -2.38096
H         -6.51620        2.96434       -3.60175
H         -7.53752        2.41839       -2.26623
H         -7.83067        3.99819       -3.00657
H         -6.19357        4.88962        0.25600
H         -7.64191        5.12679       -0.74241
H         -7.34396        3.56579        0.03522
H         -6.29950        5.88787       -2.65574
H         -4.81365        5.73946       -1.71136
H         -4.94678        4.94886       -3.29598
47
1_Acr_nap/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/1_Acr_nap.log
C          4.20348       -0.00002        2.22201
C          4.58932       -0.00000        0.90502
C          3.62434        0.00000       -0.13204
C          2.24094       -0.00000        0.21717
C          1.87088       -0.00002        1.58324
C          2.83273       -0.00003        2.56251
H          5.04883        0.00002       -1.75591
H          4.95226       -0.00002        3.00840
H          5.64267        0.00000        0.63751
C          3.99267        0.00002       -1.49996
C          1.27661        0.00001       -0.82948
H          0.81635       -0.00002        1.83824
H          2.53993       -0.00004        3.60806
C          1.66813        0.00002       -2.14643
C          3.03750        0.00003       -2.48555
H          0.90496        0.00003       -2.91823
H          3.32911        0.00004       -3.53116
C         -0.75974       -1.22057       -0.30394
C         -0.75975        1.22057       -0.30393
C         -0.04639       -2.41998       -0.45776
C         -2.11862       -1.25902        0.04869
C         -2.11863        1.25901        0.04868
C         -0.04639        2.41998       -0.45772
C         -0.66831       -3.64400       -0.27305
H          1.00307       -2.38401       -0.72483
C         -2.71451       -2.50963        0.22232
C         -2.95635       -0.00000        0.23601
C         -2.71453        2.50962        0.22231
H          1.00308        2.38402       -0.72476
C         -0.66831        3.64401       -0.27301
C         -2.01543       -3.69891        0.06763
H         -0.09258       -4.55632       -0.39774
H         -3.76719       -2.55184        0.48764
C         -2.01545        3.69890        0.06764
H         -3.76720        2.55183        0.48762
H         -0.09259        4.55632       -0.39767
H         -2.51538       -4.65119        0.21201
H         -2.51540        4.65118        0.21202
N         -0.10886        0.00000       -0.50126
C         -4.09740       -0.00002       -0.79905
H         -4.73066        0.88482       -0.68384
H         -3.69252       -0.00002       -1.81469
H         -4.73064       -0.88487       -0.68384
C         -3.54953        0.00001        1.65785
H         -4.17310       -0.88288        1.82477
H         -2.75142        0.00001        2.40537
H         -4.17310        0.88289        1.82476
38
1_Cz_nap/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/1_Cz_nap.log
C         -4.11417        0.89481        1.71321
C         -4.36078        0.10311        0.62014
C         -3.29588       -0.39763       -0.16877
C         -1.95647       -0.05234        0.18452
C         -1.73055        0.75381        1.32694
C         -2.78680        1.21592        2.07209
H         -4.55088       -1.50276       -1.53533
H         -4.93909        1.27154        2.31036
H         -5.37925       -0.15701        0.34437
C         -3.52694       -1.24202       -1.28182
C         -0.89643       -0.55045       -0.62632
H         -0.71108        0.99811        1.60493
H         -2.60093        1.83111        2.94721
C         -1.15538       -1.37178       -1.69944
C         -2.47977       -1.72798       -2.02369
H         -0.32371       -1.73165       -2.29696
H         -2.66435       -2.37693       -2.87400
N          0.44070       -0.20859       -0.31820
C          1.42706       -1.09960        0.08563
C          1.00397        1.05597       -0.43841
C          1.32592       -2.46531        0.33882
C          2.64360       -0.39599        0.24442
C          0.40551        2.24911       -0.83678
C          2.37296        0.98268       -0.09127
C          2.47574       -3.12614        0.75151
H          0.38277       -2.98807        0.21860
C          3.78327       -1.08571        0.66128
C          1.20521        3.38406       -0.87269
H         -0.64498        2.28678       -1.10509
C          3.15252        2.13977       -0.13652
C          3.69274       -2.44807        0.91095
H          2.42839       -4.19155        0.95640
H          4.72616       -0.56171        0.78910
C          2.56296        3.33458       -0.52560
H          0.76699        4.32962       -1.17785
H          4.20578        2.10285        0.12656
H          4.57174       -2.99677        1.23439
H          3.15773        4.24181       -0.56456
40
1_Dpa_nap/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/1_Dpa_nap.log
C          4.18949        0.03251       -1.49045
C          4.14316       -0.82804       -0.42290
C          2.92574       -1.08076        0.25644
C          1.74216       -0.41036       -0.17772
C          1.81756        0.45950       -1.29266
C          3.01289        0.67444       -1.93301
H          5.12931        0.21652       -2.00243
H          5.04198       -1.33597       -0.08320
C          2.85570       -1.99666        1.33439
C          0.52274       -0.66218        0.52118
H          0.91594        0.95431       -1.63563
H          3.05394        1.34216       -2.78831
C          0.49322       -1.56543        1.56189
C          1.66078       -2.24272        1.96290
H         -0.44880       -1.74692        2.06991
H          1.60965       -2.94868        2.78621
N         -0.66629        0.00502        0.13113
C         -1.81227       -0.77303       -0.13414
C         -3.07277       -0.40310        0.34809
C         -1.68564       -1.95083       -0.88006
C         -4.18341       -1.19187        0.07223
H         -3.17421        0.50227        0.93745
C         -2.79892       -2.74051       -1.13420
H         -0.70750       -2.23663       -1.25391
C         -4.05606       -2.36522       -0.66594
H         -5.15510       -0.89141        0.45364
H         -2.68347       -3.65107       -1.71498
H         -4.92570       -2.98075       -0.87326
C         -0.74125        1.40553        0.24886
C         -1.58187        2.14570       -0.59423
C          0.05583        2.08278        1.17807
C         -1.62895        3.52942       -0.49324
H         -2.19222        1.62719       -1.32651
C          0.01281        3.46968        1.25673
H          0.70963        1.51513        1.83189
C         -0.83108        4.20345        0.42888
H         -2.28672        4.08662       -1.15418
H          0.64101        3.97828        1.98232
H         -0.86544        5.28603        0.49811
H          3.76262       -2.50607        1.64828
44
1_Mecz_nap/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/1_Mecz_nap.log
C          3.89336       -0.00036        2.22058
C          4.24689        0.00003        0.89438
C          3.25712        0.00027       -0.11889
C          1.88298        0.00007        0.26448
C          1.54519       -0.00032        1.63938
C          2.53143       -0.00054        2.59481
H          4.64034        0.00084       -1.77795
H          4.66119       -0.00054        2.98828
H          5.29336        0.00017        0.60136
C          3.59104        0.00069       -1.49550
C          0.89504        0.00030       -0.75785
H          0.49687       -0.00045        1.92002
H          2.26412       -0.00084        3.64712
C          1.25134        0.00070       -2.08442
C          2.61152        0.00091       -2.45722
H          0.46859        0.00086       -2.83648
H          2.87742        0.00123       -3.50961
N         -0.47640        0.00009       -0.39383
C         -1.25595        1.13885       -0.18218
C         -1.25564       -1.13893       -0.18241
C         -0.90873        2.50014       -0.25155
C         -2.56384        0.71993        0.15452
C         -0.90806       -2.50011       -0.25212
C         -2.56364       -0.72044        0.15438
C         -1.93801        3.39977        0.01990
C         -3.56264        1.65830        0.41852
C         -1.93708       -3.40009        0.01916
C         -3.56218       -1.65915        0.41819
C         -3.24046        3.00212        0.34659
H         -1.70759        4.46134       -0.02370
H         -4.56696        1.33513        0.67614
C         -3.23963       -3.00286        0.34597
H         -1.70639       -4.46158       -0.02469
H         -4.56659       -1.33630        0.67588
H         -3.99465        3.75685        0.54668
H         -3.99362       -3.75784        0.54590
C          0.46488        3.01491       -0.57851
H          1.21593        2.65896        0.13345
H          0.79887        2.70513       -1.57309
H          0.46646        4.10732       -0.54814
C          0.46569       -3.01443       -0.57924
H          0.79973       -2.70398       -1.57358
H          1.21658       -2.65876        0.13303
H          0.46748       -4.10685       -0.54952
39
1_Phe_nap/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/1_Phe_nap.log
C         -3.82421       -0.00004       -2.19158
C         -4.21649        0.00000       -0.87649
C         -3.25673        0.00002        0.16527
C         -1.87124        0.00000       -0.17617
C         -1.49472       -0.00003       -1.54056
C         -2.45189       -0.00005       -2.52462
H         -4.69133        0.00008        1.77981
H         -4.56883       -0.00005       -2.98184
H         -5.27108        0.00002       -0.61406
C         -3.63345        0.00006        1.53102
C         -0.91382        0.00002        0.87831
H         -0.44014       -0.00005       -1.79459
H         -2.15313       -0.00008       -3.56843
C         -1.31386        0.00006        2.19267
C         -2.68549        0.00008        2.52317
H         -0.55493        0.00008        2.96850
H         -2.98400        0.00011        3.56675
C          1.12389       -1.20561        0.27798
C          1.12391        1.20561        0.27796
C          0.48025       -2.44019        0.34002
C          2.47854       -1.17559       -0.08534
C          2.47856        1.17556       -0.08536
C          0.48030        2.44020        0.33997
C          1.17181       -3.61606        0.05334
H         -0.56704       -2.47411        0.61913
C          3.16244       -2.34170       -0.37798
C          3.16249        2.34165       -0.37802
H         -0.56699        2.47414        0.61908
C          1.17187        3.61606        0.05326
C          2.51144       -3.57293       -0.30558
H          0.64914       -4.56535        0.11320
H          4.20875       -2.26367       -0.65440
C          2.51150        3.57289       -0.30565
H          4.20880        2.26360       -0.65444
H          0.64922        4.56536        0.11311
H          3.05504       -4.48457       -0.53024
H          3.05512        4.48452       -0.53033
N          0.47387        0.00001        0.56982
O          3.18547       -0.00002       -0.14422
62
1_Tbucz_nap/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/1_Tbucz_nap.log
C         -5.32118       -0.77939        2.01288
C         -5.49579       -1.45731        0.83291
C         -4.42678       -1.60510       -0.08504
C         -3.16289       -1.02107        0.23077
C         -3.00667       -0.34149        1.46367
C         -4.06294       -0.22412        2.33259
H         -5.54233       -2.77660       -1.51594
H         -6.14834       -0.67415        2.70844
H         -6.45810       -1.89750        0.58544
C         -4.57705       -2.33097       -1.29155
C         -2.10067       -1.16355       -0.70817
H         -2.03960        0.08235        1.71126
H         -3.92975        0.29685        3.27586
C         -2.27960       -1.87972       -1.86979
C         -3.52326       -2.47592       -2.15852
H         -1.44994       -1.96773       -2.56414
H         -3.64438       -3.03637       -3.08025
N         -0.84419       -0.57618       -0.43947
C          0.35065       -1.26786       -0.27431
C         -0.57578        0.78761       -0.38784
C          0.58837       -2.63602       -0.24788
C          1.40036       -0.33950       -0.09299
C         -1.43680        1.86851       -0.53049
C          0.80678        0.97738       -0.16652
C          1.89635       -3.06254       -0.04365
C          2.69785       -0.80033        0.11066
C         -0.89382        3.14539       -0.43556
C          1.31703        2.26934       -0.07649
C          2.96782       -2.17014        0.13680
H          2.08216       -4.13036       -0.02337
H          3.50071       -0.08129        0.25071
C          0.47447        3.37516       -0.20740
H         -1.56583        3.98889       -0.54500
H          2.38131        2.40876        0.09399
H         -0.21862       -3.34936       -0.37975
H         -2.49749        1.72400       -0.70698
C          1.06249        4.78404       -0.10175
C          4.40421       -2.64833        0.36047
C          4.90800       -2.13187        1.71647
H          5.93856       -2.46034        1.89246
H          4.89284       -1.03905        1.76358
H          4.28333       -2.50956        2.53201
C          4.51653       -4.17396        0.36031
H          3.91879       -4.62485        1.15918
H          4.19724       -4.60419       -0.59456
H          5.55920       -4.46517        0.52242
C          5.30339       -2.10221       -0.75869
H          6.33895       -2.42937       -0.61201
H          4.96599       -2.45922       -1.73681
H          5.29854       -1.00855       -0.78323
C          2.12377        4.97724       -1.19519
H          2.56053        5.98031       -1.13191
H          2.93730        4.25195       -1.10145
H          1.68268        4.85699       -2.18964
C          0.00064        5.87219       -0.27099
H         -0.48304        5.81801       -1.25175
H         -0.77402        5.80653        0.50000
H          0.46885        6.85806       -0.18678
C          1.71395        4.96177        1.27784
H          0.97563        4.83162        2.07533
H          2.51470        4.23498        1.44300
H          2.14690        5.96419        1.37082
76
2_6_Acr_nap_acr/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/2_6_Acr_nap_acr.log
C          2.50645        0.00005       -0.28323
C          1.68144        0.00006        0.81448
C          0.27500        0.00008        0.65866
C         -0.27500        0.00007       -0.65867
C          0.60350        0.00006       -1.77061
C          1.96273        0.00005       -1.58976
H         -0.18171        0.00010        2.77177
H          2.11771        0.00007        1.80911
C         -0.60350        0.00009        1.77061
C         -1.68144        0.00005       -0.81449
H          0.18171        0.00006       -2.77178
H          2.64425        0.00005       -2.43439
C         -2.50645        0.00005        0.28323
C         -1.96273        0.00008        1.58976
H         -2.11771        0.00004       -1.80911
H         -2.64425        0.00008        2.43438
C         -4.59726       -1.22117        0.07942
C         -4.59732        1.22118        0.07942
C         -3.87268       -2.42136        0.15736
C         -5.99632       -1.25929       -0.03836
C         -5.99638        1.25924       -0.03836
C         -3.87279        2.42140        0.15735
C         -4.52067       -3.64560        0.11712
H         -2.79355       -2.38794        0.24864
C         -6.61565       -2.50956       -0.07927
C         -6.61576        2.50948       -0.07929
H         -2.79366        2.38803        0.24862
C         -4.52083        3.64561        0.11709
C         -5.90463       -3.69969       -0.00359
H         -3.93563       -4.55838        0.17966
H         -7.69703       -2.55120       -0.17490
C         -5.90480        3.69964       -0.00363
H         -7.69714        2.55107       -0.17494
H         -3.93584        4.55842        0.17962
H         -6.42427       -4.65168       -0.03861
H         -6.42448        4.65160       -0.03866
N         -3.91975        0.00002        0.11605
C         -6.84953       -0.00005       -0.13006
C          4.59731        1.22118       -0.07941
C          4.59727       -1.22117       -0.07944
C          3.87278        2.42140       -0.15733
C          5.99638        1.25924        0.03837
C          5.99632       -1.25929        0.03835
C          3.87269       -2.42136       -0.15738
C          4.52082        3.64561       -0.11709
H          2.79365        2.38802       -0.24861
C          6.61575        2.50948        0.07928
C          6.61565       -2.50955        0.07929
H          2.79356       -2.38794       -0.24867
C          4.52068       -3.64560       -0.11713
C          5.90479        3.69965        0.00361
H          3.93582        4.55842       -0.17962
H          7.69714        2.55108        0.17491
C          5.90464       -3.69969        0.00361
H          7.69703       -2.55119        0.17495
H          3.93565       -4.55838       -0.17968
H          6.42447        4.65161        0.03863
H          6.42429       -4.65167        0.03865
N          3.91975        0.00002       -0.11606
C          6.84953       -0.00004        0.13006
C          7.59660       -0.00007        1.47750
H          8.23362        0.88433        1.57249
H          6.88651       -0.00003        2.30891
H          8.23352       -0.88456        1.57251
C          7.86871       -0.00007       -1.02520
H          8.51260       -0.88316       -0.98182
H          7.35381       -0.00004       -1.98969
H          8.51267        0.88297       -0.98181
C         -7.86871       -0.00008        1.02521
H         -8.51260       -0.88318        0.98183
H         -7.35380       -0.00005        1.98969
H         -8.51268        0.88296        0.98181
C         -7.59660       -0.00007       -1.47749
H         -8.23360        0.88436       -1.57249
H         -6.88652       -0.00005       -2.30891
H         -8.23356       -0.88453       -1.57249
58
2_6_Cz_nap_cz/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/2_6_Cz_nap_cz.log
C          2.51160       -0.03241       -0.27738
C          1.67965       -0.04144        0.81945
C          0.27612       -0.02918        0.65773
C         -0.27611       -0.02920       -0.65782
C          0.60754       -0.03171       -1.76576
C          1.96572       -0.02364       -1.58512
H         -0.19103       -0.02291        2.76905
H          2.10512       -0.06941        1.81813
C         -0.60753       -0.03168        1.76567
C         -1.67964       -0.04151       -0.81954
H          0.19104       -0.02298       -2.76915
H          2.64089        0.00555       -2.43404
C         -2.51159       -0.03246        0.27728
C         -1.96571       -0.02364        1.58503
H         -2.10511       -0.06951       -1.81822
H         -2.64089        0.00553        2.43394
N         -3.90999       -0.01597        0.11471
C         -4.80455       -0.89550        0.71660
C         -4.62897        0.89031       -0.66006
C         -4.54869       -1.98950        1.54121
C         -6.11857       -0.54987        0.32617
C         -4.17111        1.96931       -1.41343
C         -6.00645        0.59077       -0.55205
C         -5.63929       -2.72091        1.99446
H         -3.53562       -2.26708        1.81204
C         -7.19581       -1.30273        0.79494
C         -5.11883        2.73649       -2.07889
H         -3.11446        2.20702       -1.47188
C         -6.93715        1.37712       -1.23231
C         -6.95011       -2.38213        1.63204
H         -5.46858       -3.57732        2.63985
H         -8.21081       -1.04861        0.50344
C         -6.48720        2.44439       -1.99668
H         -4.78874        3.58286       -2.67377
H         -7.99838        1.15756       -1.15901
H         -7.77871       -2.97565        2.00533
H         -7.19972        3.06334       -2.53276
N          3.91000       -0.01588       -0.11481
C          4.80458       -0.89546       -0.71662
C          4.62895        0.89035        0.66004
C          4.54874       -1.98945       -1.54124
C          6.11857       -0.54986       -0.32610
C          4.17108        1.96936        1.41337
C          6.00642        0.59076        0.55212
C          5.63935       -2.72089       -1.99442
H          3.53567       -2.26701       -1.81214
C          7.19583       -1.30275       -0.79481
C          5.11877        2.73651        2.07891
H          3.11442        2.20712        1.47175
C          6.93710        1.37709        1.23245
C          6.95016       -2.38215       -1.63192
H          5.46866       -3.57730       -2.63983
H          8.21082       -1.04865       -0.50325
C          6.48714        2.44436        1.99679
H          4.78867        3.58289        2.67377
H          7.99833        1.15750        1.15922
H          7.77876       -2.97568       -2.00516
H          7.19964        3.06329        2.53292
62
2_6_Dpa_nap_dpa/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/2_6_Dpa_nap_dpa.log
C         -2.52476       -0.25478       -0.01664
C         -1.67447        0.83228       -0.00640
C         -0.27417        0.65844       -0.02061
C          0.27417       -0.65845       -0.02047
C         -0.62286       -1.75679       -0.01934
C         -1.97866       -1.56578       -0.02600
H          0.21699        2.76479       -0.03144
H         -2.08506        1.83761        0.00253
C          0.62287        1.75678       -0.01970
C          1.67447       -0.83228       -0.00621
H         -0.21698       -2.76480       -0.03087
H         -2.65549       -2.41378       -0.04325
C          2.52476        0.25477       -0.01666
C          1.97866        1.56577       -0.02630
H          2.08507       -1.83761        0.00293
H          2.65549        2.41377       -0.04372
N         -3.92430       -0.08897       -0.03886
C         -4.73841       -0.90850        0.76827
C         -4.30833       -1.30487        2.03980
C         -5.98554       -1.34359        0.30330
C         -5.10763       -2.13003        2.82175
H         -3.34635       -0.96111        2.40616
C         -6.78464       -2.15130        1.10135
H         -6.31843       -1.04137       -0.68438
C         -6.35107       -2.55490        2.36238
H         -4.75881       -2.42981        3.80573
H         -7.74947       -2.48037        0.72639
H         -6.97574       -3.19312        2.97929
C         -4.49874        0.95650       -0.79277
C         -5.54763        1.71936       -0.26829
C         -4.02422        1.24066       -2.07864
C         -6.11569        2.73818       -1.02375
H         -5.91281        1.50442        0.73075
C         -4.58647        2.27290       -2.81778
H         -3.21149        0.64839       -2.48643
C         -5.63799        3.02552       -2.29930
H         -6.92983        3.32105       -0.60279
H         -4.20752        2.48085       -3.81422
H         -6.07951        3.82684       -2.88335
N          3.92431        0.08896       -0.03884
C          4.73840        0.90865        0.76815
C          4.30829        1.30527        2.03960
C          5.98553        1.34366        0.30312
C          5.10758        2.13057        2.82140
H          3.34631        0.96157        2.40601
C          6.78462        2.15152        1.10102
H          6.31844        1.04124       -0.68450
C          6.35102        2.55536        2.36198
H          4.75874        2.43055        3.80532
H          7.74946        2.48053        0.72602
H          6.97568        3.19371        2.97877
C          4.49876       -0.95665       -0.79253
C          5.54765       -1.71940       -0.26790
C          4.02424       -1.24107       -2.07835
C          6.11572       -2.73837       -1.02315
H          5.91283       -1.50426        0.73109
C          4.58650       -2.27345       -2.81728
H          3.21150       -0.64890       -2.48625
C          5.63803       -3.02596       -2.29865
H          6.92987       -3.32115       -0.60208
H          4.20755       -2.48161       -3.81368
H          6.07956       -3.82740       -2.88254
70
2_6_Mecz_nap_mecz/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/2_6_Mecz_nap_mecz.log
C          2.50840        0.00024       -0.24540
C          1.66819        0.00021        0.83996
C          0.26510        0.00024        0.66286
C         -0.26513        0.00032       -0.66248
C          0.62959        0.00038       -1.76141
C          1.98603        0.00033       -1.55996
H         -0.22313        0.00013        2.76925
H          2.09027        0.00016        1.84074
C         -0.62961        0.00017        1.76179
C         -1.66822        0.00031       -0.83958
H          0.22310        0.00044       -2.76887
H          2.68111        0.00034       -2.39363
C         -2.50842        0.00020        0.24577
C         -1.98605        0.00016        1.56034
H         -2.09029        0.00037       -1.84036
H         -2.68113        0.00009        2.39400
N         -3.91437        0.00009        0.05888
C         -4.72028       -1.13930        0.01498
C         -4.72059        1.13928        0.01562
C         -4.36764       -2.50054        0.04153
C         -6.06757       -0.72034       -0.07493
C         -4.36830        2.50060        0.04276
C         -6.06777        0.72001       -0.07454
C         -5.42980       -3.40051       -0.02492
C         -7.09819       -1.65887       -0.14246
C         -5.43069        3.40033       -0.02323
C         -7.09863        1.65830       -0.14162
C         -6.76936       -3.00276       -0.11561
H         -5.19660       -4.46218       -0.00642
H         -8.13266       -1.33587       -0.21247
C         -6.77014        3.00227       -0.11410
H         -5.19776        4.46204       -0.00425
H         -8.13302        1.33507       -0.21181
H         -7.54802       -3.75744       -0.16511
H         -7.54901        3.75677       -0.16321
N          3.91435        0.00010       -0.05851
C          4.72024       -1.13932       -0.01495
C          4.72062        1.13926       -0.01555
C          4.36755       -2.50054       -0.04136
C          6.06759       -0.72040        0.07442
C          4.36837        2.50060       -0.04255
C          6.06783        0.71995        0.07409
C          5.42971       -3.40055        0.02463
C          7.09820       -1.65896        0.14154
C          5.43081        3.40029        0.02306
C          7.09873        1.65821        0.14079
C          6.76931       -3.00285        0.11479
H          5.19646       -4.46221        0.00620
H          8.13271       -1.33600        0.21116
C          6.77028        3.00219        0.11340
H          5.19791        4.46202        0.00419
H          8.13314        1.33495        0.21058
H          7.54797       -3.75755        0.16396
H          7.54919        3.75667        0.16223
C         -2.95847       -3.01742        0.12673
H         -2.35394       -2.70962       -0.73211
H         -2.43738       -2.66326        1.02140
H         -2.96719       -4.10977        0.15511
C         -2.95924        3.01776        0.12802
H         -2.43797        2.66342        1.02252
H         -2.35473        2.71038       -0.73099
H         -2.96819        4.11010        0.15676
C          2.95929        3.01781       -0.12724
H          2.43774        2.66368       -1.02166
H          2.35504        2.71024        0.73188
H          2.96825        4.11016       -0.15574
C          2.95833       -3.01737       -0.12592
H          2.35429       -2.70977        0.73335
H          2.43672       -2.66300       -1.02020
H          2.96701       -4.10972       -0.15454
60
2_6_Phe_nap_phe/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/2_6_Phe_nap_phe.log
C          2.51781        0.00004        0.13531
C          1.63062       -0.00023       -0.91222
C          0.23542       -0.00019       -0.67355
C         -0.23542        0.00015        0.67368
C          0.70643        0.00044        1.73271
C          2.05247        0.00038        1.47290
H         -0.34379       -0.00074       -2.75664
H          2.00957       -0.00049       -1.92990
C         -0.70643       -0.00048       -1.73257
C         -1.63061        0.00019        0.91236
H          0.34379        0.00070        2.75678
H          2.78123        0.00060        2.27732
C         -2.51781       -0.00008       -0.13518
C         -2.05246       -0.00043       -1.47277
H         -2.00956        0.00045        1.93004
H         -2.78122       -0.00065       -2.27719
C         -4.62697        1.20567        0.04709
C         -4.62709       -1.20564        0.04709
C         -3.99886        2.44070       -0.10358
C         -6.02590        1.17526        0.14497
C         -6.02602       -1.17509        0.14497
C         -3.99910       -2.44073       -0.10357
C         -4.74663        3.61644       -0.15172
H         -2.91758        2.47745       -0.17700
C         -6.76828        2.34095        0.08958
C         -6.76851       -2.34072        0.08957
H         -2.91781       -2.47758       -0.17697
C         -4.74697       -3.61640       -0.15173
C         -6.12995        3.57234       -0.05565
H         -4.23343        4.56602       -0.26493
H         -7.84761        2.26244        0.16757
C         -6.13029       -3.57217       -0.05567
H         -7.84783       -2.26211        0.16755
H         -4.23387       -4.56603       -0.26494
H         -6.71769        4.48349       -0.09254
H         -6.71812       -4.48325       -0.09257
C          4.62706        1.20564       -0.04714
C          4.62700       -1.20568       -0.04697
C          3.99904        2.44074        0.10334
C          6.02599        1.17511       -0.14504
C          6.02594       -1.17524       -0.14488
C          3.99892       -2.44072        0.10371
C          4.74688        3.61644        0.15131
H          2.91775        2.47757        0.17675
C          6.76845        2.34077       -0.08983
C          6.76833       -2.34093       -0.08951
H          2.91763       -2.47748        0.17715
C          4.74670       -3.61645        0.15184
C          6.13020        3.57223        0.05523
H          4.23374        4.56606        0.26438
H          7.84777        2.26218       -0.16781
C          6.13002       -3.57233        0.05573
H          7.84765       -2.26241       -0.16752
H          4.23352       -4.56604        0.26506
H          6.71800        4.48334        0.09199
H          6.71778       -4.48346        0.09261
O         -6.71278        0.00012        0.32121
O          6.71280       -0.00009       -0.32108
N         -3.91590       -0.00002        0.12270
N          3.91590       -0.00001       -0.12256
106
2_6_Tbucz_nap_tbucz/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/2_6_Tbucz_nap_tbucz.log
C          2.50754       -0.04957       -0.32294
C          1.69457       -0.05819        0.78858
C          0.28853       -0.04520        0.65239
C         -0.28853       -0.04521       -0.65240
C          0.57532       -0.04762       -1.77593
C          1.93650       -0.04004       -1.62028
H         -0.14077       -0.03789        2.77169
H          2.13728       -0.08772        1.77962
C         -0.57532       -0.04762        1.77593
C         -1.69456       -0.05820       -0.78858
H          0.14078       -0.03789       -2.77169
H          2.59531       -0.00928       -2.48184
C         -2.50754       -0.04957        0.32294
C         -1.93650       -0.04004        1.62027
H         -2.13728       -0.08772       -1.77963
H         -2.59531       -0.00929        2.48183
N         -3.90725       -0.03369        0.18693
C         -4.79498       -0.89178        0.83122
C         -4.64118        0.84857       -0.60336
C         -4.54585       -1.96181        1.68266
C         -6.11453       -0.55690        0.45440
C         -4.21458        1.90499       -1.39908
C         -6.01612        0.55668       -0.46235
C         -5.63758       -2.67098        2.17290
C         -7.18454       -1.28786        0.96104
C         -5.18193        2.64885       -2.06678
C         -6.95854        1.31943       -1.14518
C         -6.96446       -2.35440        1.83494
H         -5.44023       -3.50325        2.83884
H         -8.19582       -1.02215        0.66484
C         -6.55689        2.37656       -1.96395
H         -4.84555        3.47151       -2.68743
H         -8.01360        1.08567       -1.03014
N          3.90725       -0.03368       -0.18694
C          4.79498       -0.89178       -0.83123
C          4.64118        0.84858        0.60335
C          4.54585       -1.96180       -1.68267
C          6.11453       -0.55689       -0.45440
C          4.21458        1.90500        1.39908
C          6.01612        0.55668        0.46235
C          5.63758       -2.67097       -2.17290
C          7.18453       -1.28786       -0.96103
C          5.18193        2.64886        2.06678
C          6.95854        1.31943        1.14518
C          6.96445       -2.35440       -1.83494
H          5.44023       -3.50324       -2.83885
H          8.19582       -1.02216       -0.66483
C          6.55689        2.37656        1.96395
H          4.84555        3.47152        2.68743
H          8.01360        1.08566        1.03015
H          3.16283        2.15286        1.49378
H          3.53485       -2.24765       -1.95290
H         -3.53485       -2.24767        1.95289
H         -3.16283        2.15285       -1.49379
C          8.15962       -3.13744       -2.38216
C          7.61358        3.19551        2.70808
C         -7.61358        3.19552       -2.70808
C         -8.15962       -3.13744        2.38216
C          9.07698       -2.18505       -3.16360
H          9.45057       -1.37426       -2.53132
H          9.94309       -2.72719       -3.55950
H          8.54166       -1.73287       -4.00440
C          7.73386       -4.26716       -3.32163
H          7.10050       -5.00126       -2.81295
H          7.19063       -3.88712       -4.19301
H          8.62086       -4.79341       -3.68823
C          8.94258       -3.75563       -1.21421
H          8.30939       -4.44050       -0.64155
H          9.80627       -4.31725       -1.58758
H          9.31390       -2.99054       -0.52611
C          8.40627        2.27156        3.64473
H          8.90794        1.47119        3.09293
H          9.17353        2.83924        4.18315
H          7.74461        1.80497        4.38127
C          6.99619        4.31312        3.55069
H          6.43938        5.02608        2.93389
H          6.32094        3.91803        4.31670
H          7.78919        4.86734        4.06266
C          8.57174        3.83546        1.69237
H          9.08111        3.08091        1.08586
H          8.02954        4.49993        1.01237
H          9.33896        4.42357        2.20838
C         -8.94259       -3.75563        1.21421
H         -9.80628       -4.31725        1.58759
H         -9.31390       -2.99054        0.52611
H         -8.30940       -4.44050        0.64155
C         -8.40628        2.27157       -3.64472
H         -8.90795        1.47120       -3.09292
H         -9.17353        2.83925       -4.18314
H         -7.74462        1.80497       -4.38126
C         -6.99619        4.31313       -3.55068
H         -6.43937        5.02608       -2.93389
H         -6.32094        3.91803       -4.31670
H         -7.78919        4.86735       -4.06265
C         -8.57173        3.83546       -1.69236
H         -9.33896        4.42358       -2.20837
H         -9.08111        3.08092       -1.08585
H         -8.02953        4.49994       -1.01236
C         -9.07698       -2.18505        3.16361
H         -9.45057       -1.37426        2.53132
H         -9.94309       -2.72719        3.55951
H         -8.54165       -1.73287        4.00441
C         -7.73386       -4.26716        3.32164
H         -7.10051       -5.00126        2.81296
H         -7.19062       -3.88712        4.19301
H         -8.62087       -4.79340        3.68824
74
2_6_Tri_nap_acr/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/2_6_Tri_nap_acr.log
C         -3.11472        0.20084        0.00006
C         -2.29467       -0.90149        0.00008
C         -0.88859       -0.75188        0.00003
C         -0.33318        0.56329       -0.00005
C         -1.20712        1.67984       -0.00007
C         -2.56699        1.50584       -0.00002
H         -0.43534       -2.86506        0.00012
H         -2.73614       -1.89383        0.00014
C         -0.01072       -1.86499        0.00005
C          1.07004        0.71533       -0.00012
H         -0.77950        2.67858       -0.00013
H         -3.24567        2.35269       -0.00003
C          1.90258       -0.38426       -0.00011
C          1.34691       -1.68936       -0.00002
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H          2.02423       -2.53556       -0.00001
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C         -5.20650        0.00567        1.22119
C         -4.48137        0.07834       -2.42109
C         -6.60632       -0.10414       -1.25909
C         -6.60624       -0.10415        1.25944
C         -4.48122        0.07835        2.42132
C         -5.12952        0.04091       -3.64531
H         -3.40169        0.16291       -2.38760
C         -7.22579       -0.14229       -2.50938
C         -7.46011       -0.18971        0.00020
C         -7.22563       -0.14233        2.50977
H         -3.40154        0.16294        2.38776
C         -5.12929        0.04089        3.64558
C         -6.51422       -0.07161       -3.69949
H         -4.54391        0.09903       -4.55801
H         -8.30774       -0.23155       -2.55101
C         -6.51398       -0.07165        3.69984
H         -8.30757       -0.23161        2.55148
H         -4.54362        0.09902        4.55824
H         -7.03395       -0.10429       -4.65152
H         -7.03365       -0.10436        4.65191
N         -4.52900        0.03968        0.00011
C         -8.21705       -1.53163        0.00022
H         -7.51301       -2.36816        0.00019
H         -8.85470       -1.62201        0.88468
H         -8.85476       -1.62200       -0.88419
C         -8.47088        0.97293        0.00023
H         -9.11503        0.93424        0.88338
H         -7.94887        1.93360        0.00024
H         -9.11504        0.93426       -0.88292
C          3.36745       -0.20618       -0.00020
C          5.44639       -1.09552       -0.00018
C          5.17550        1.15092       -0.00027
C          5.75668        2.50723       -0.00040
C          7.14478        2.67787       -0.00051
C          4.92329        3.63038       -0.00042
C          7.68992        3.95483       -0.00063
H          7.77713        1.79707       -0.00049
C          5.47211        4.90567       -0.00053
H          3.84931        3.48125       -0.00033
C          6.85560        5.07062       -0.00064
H          8.76828        4.08202       -0.00071
H          4.82079        5.77448       -0.00054
H          7.28360        6.06890       -0.00074
C          6.33082       -2.27636        0.00006
C          7.72007       -2.11469        0.00019
C          5.78574       -3.56435        0.00017
C          8.55103       -3.22693        0.00042
H          8.12682       -1.10957        0.00011
C          6.62004       -4.67416        0.00039
H          4.70691       -3.67302        0.00007
C          8.00335       -4.50808        0.00051
H          9.62896       -3.09617        0.00051
H          6.19195       -5.67204        0.00046
H          8.65471       -5.37726        0.00069
N          3.84393        1.04250       -0.00026
N          4.12524       -1.30571       -0.00011
N          6.01714        0.11199       -0.00023
65
2_6_Tri_nap_cz/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/2_6_Tri_nap_cz.log
C         -1.33327       -0.36538       -0.07715
C         -0.49805        0.71662        0.11108
C          0.90361        0.56393        0.08431
C          1.45976       -0.73196       -0.13677
C          0.57931       -1.82689       -0.33020
C         -0.77792       -1.65116       -0.30203
H         -0.93427        1.69576        0.28115
C          1.78187        1.66033        0.27414
C          2.86344       -0.88195       -0.17491
H          1.00158       -2.81303       -0.50282
H         -1.45598       -2.48401       -0.44879
C          3.69014        0.20247        0.02097
C          3.14057        1.48856        0.25311
H          3.81257        2.32167        0.43027
H          1.35847        2.64420        0.45600
H          3.29426       -1.85850       -0.37420
C         -2.79675       -0.18829       -0.04615
C         -4.87730       -1.06063       -0.20240
C         -4.60327        1.15044        0.19111
C         -5.76358       -2.22194       -0.40980
C         -7.15257       -2.06090       -0.38049
C         -5.22045       -3.49054       -0.63707
C         -7.98521       -3.15459       -0.57589
H         -7.55772       -1.07090       -0.20314
C         -6.05640       -4.58184       -0.83208
H         -4.14177       -3.59882       -0.65702
C         -7.43947       -4.41646       -0.80195
H         -9.06295       -3.02437       -0.55217
H         -5.62980       -5.56470       -1.00826
H         -8.09214       -5.27112       -0.95468
C         -5.18268        2.48671        0.42887
C         -4.34783        3.59071        0.62913
C         -6.57050        2.65730        0.45553
C         -4.89489        4.84702        0.85279
H         -3.27407        3.44179        0.60564
C         -7.11394        3.91525        0.67934
H         -7.20398        1.79140        0.29860
C         -6.27815        5.01202        0.87833
H         -4.24237        5.70098        1.00787
H         -8.19213        4.04239        0.69900
H         -6.70475        5.99544        1.05338
N         -3.55674       -1.26975       -0.23870
N         -3.27211        1.04201        0.17235
N         -5.44670        0.12900        0.00885
N          5.08841        0.04562        0.00950
C          5.98184        0.80696       -0.73873
C          5.81033       -0.88386        0.75450
C          5.72436        1.82030       -1.66024
C          7.29695        0.36352       -0.47034
C          5.35574       -1.82773        1.67318
C          7.18746       -0.71480        0.48368
C          6.81417        2.40702       -2.29106
H          4.71074        2.13362       -1.88594
C          8.37343        0.96922       -1.11928
C          6.30625       -2.62074        2.30348
H          4.29957       -1.93425        1.89536
C          8.12112       -1.52584        1.12995
C          8.12600        1.99314       -2.02291
H          6.64174        3.20035       -3.01218
H          9.38913        0.63858       -0.92230
C          7.67431       -2.47914        2.03399
H          5.97833       -3.36491        3.02309
H          9.18212       -1.40699        0.93012
H          8.95392        2.47437       -2.53394
H          8.38905       -3.11839        2.54259
67
2_6_Tri_nap_dpa/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/2_6_Tri_nap_dpa.log
C         -3.76835        0.18440        0.05939
C         -2.92556       -0.89493       -0.12984
C         -1.52496       -0.73628       -0.10121
C         -0.96878        0.56259        0.10421
C         -1.85607        1.65373        0.28878
C         -3.21194        1.47599        0.27492
H         -1.05774       -2.81862       -0.45016
H         -3.34377       -1.88244       -0.29821
C         -0.63881       -1.82884       -0.29013
C          0.42989        0.72181        0.12200
H         -1.43990        2.64260        0.46131
H         -3.88063        2.31463        0.43653
C          1.27141       -0.35846       -0.06158
C          0.71785       -1.64765       -0.27212
H          0.86198        1.70482        0.28083
H          1.39726       -2.48016       -0.41527
C          2.73095       -0.17529       -0.03921
C          4.81613       -1.03849       -0.20255
C          4.53485        1.17150        0.18426
C          5.70670       -2.19739       -0.41058
C          7.09506       -2.03112       -0.38831
C          5.16763       -3.46873       -0.63145
C          7.93116       -3.12221       -0.58429
H          7.49682       -1.03885       -0.21585
C          6.00688       -4.55748       -0.82709
H          4.08917       -3.58048       -0.64595
C          7.38946       -4.38691       -0.80396
H          9.00853       -2.98765       -0.56598
H          5.58313       -5.54250       -0.99830
H          8.04475       -5.23954       -0.95716
C          5.10985        2.51175        0.41503
C          6.49683        2.68886        0.43481
C          4.27112        3.61259        0.61572
C          7.03573        3.95000        0.65230
H          7.13317        1.82508        0.27763
C          4.81351        4.87213        0.83301
H          3.19801        3.45804        0.59761
C          6.19607        5.04368        0.85176
H          8.11348        4.08195        0.66663
H          4.15770        5.72356        0.98847
H          6.61904        6.02958        1.02188
N          3.20511        1.05830        0.17234
N          3.49763       -1.25397       -0.23161
N          5.38321        0.15384        0.00177
N         -5.16301        0.02770        0.06615
C         -5.99153        1.01910       -0.50269
C         -5.61407        1.67106       -1.68142
C         -7.20378        1.35634        0.10951
C         -6.43087        2.65504       -2.22567
H         -4.68017        1.40001       -2.16348
C         -8.02218        2.32646       -0.45389
H         -7.49442        0.85050        1.02464
C         -7.63983        2.98593       -1.62001
H         -6.12474        3.15449       -3.14020
H         -8.96041        2.57863        0.03155
H         -8.27890        3.74917       -2.05266
C         -5.74482       -1.16460        0.55471
C         -6.78173       -1.78484       -0.14859
C         -5.29538       -1.72802        1.75378
C         -7.36304       -2.94580        0.34746
H         -7.12736       -1.34784       -1.07990
C         -5.87027       -2.89839        2.23153
H         -4.49306       -1.24290        2.30029
C         -6.90931       -3.51215        1.53536
H         -8.16828       -3.41723       -0.20829
H         -5.51203       -3.32544        3.16361
H         -7.36102       -4.42275        1.91609
71
2_6_Tri_nap_mecz/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/2_6_Tri_nap_mecz.log
C          1.56028       -0.39738        0.00001
C          0.71976        0.69598        0.00002
C         -0.68213        0.53313        0.00000
C         -1.22771       -0.78611       -0.00003
C         -0.34174       -1.89274       -0.00005
C          1.01451       -1.70656       -0.00003
H          1.15064        1.69202        0.00005
C         -1.56443        1.64303        0.00002
C         -2.63211       -0.94631       -0.00004
H         -0.75858       -2.89610       -0.00008
H          1.69851       -2.54737       -0.00005
C         -3.45940        0.14980       -0.00001
C         -2.92318        1.45892        0.00001
H         -3.60898        2.30020        0.00003
H         -1.14449        2.64499        0.00005
H         -3.06673       -1.94176       -0.00007
C          3.02421       -0.20848        0.00003
C          5.10923       -1.08276        0.00005
C          4.82178        1.16200        0.00005
C          6.00231       -2.25685       -0.00005
C          7.39034       -2.08476       -0.00008
C          5.46679       -3.54889       -0.00011
C          8.22951       -3.19078       -0.00016
H          7.78962       -1.07667       -0.00003
C          6.30931       -4.65243       -0.00020
H          4.38884       -3.66574       -0.00009
C          7.69134       -4.47597       -0.00022
H          9.30643       -3.05207       -0.00018
H          5.88875       -5.65349       -0.00024
H          8.34919       -5.34023       -0.00029
C          5.39304        2.52232        0.00008
C          4.55167        3.63952        0.00009
C          6.77992        2.70281        0.00011
C          5.09142        4.91867        0.00013
H          3.47875        3.48298        0.00008
C          7.31597        3.98359        0.00014
H          7.41861        1.82661        0.00010
C          6.47371        5.09341        0.00015
H          4.43398        5.78285        0.00013
H          8.39338        4.11843        0.00016
H          6.89455        6.09471        0.00017
N          3.78940       -1.30253        0.00001
N          3.49080        1.04365        0.00005
N          5.67069        0.12907        0.00005
N         -4.86810       -0.02091       -0.00001
C         -5.67453       -0.05713        1.13898
C         -5.67455       -0.05693       -1.13898
C         -5.32199       -0.03363        2.50043
C         -7.02277       -0.13437        0.72009
C         -5.32202       -0.03324       -2.50043
C         -7.02278       -0.13426       -0.72009
C         -6.38486       -0.08997        3.40020
C         -8.05413       -0.19200        1.65851
C         -6.38489       -0.08948       -3.40021
C         -8.05415       -0.19177       -1.65851
C         -7.72526       -0.16812        3.00243
H         -6.15145       -0.07352        4.46188
H         -9.08918       -0.25223        1.33528
C         -7.72529       -0.16769       -3.00243
H         -6.15150       -0.07288       -4.46188
H         -9.08920       -0.25205       -1.33528
H         -8.50446       -0.21021        3.75707
H         -8.50449       -0.20967       -3.75707
C         -3.91223        0.03914       -3.01714
H         -3.38295        0.92844       -2.66176
H         -3.31575       -0.82527       -2.70949
H         -3.92042        0.06841       -4.10950
C         -3.91220        0.03871        3.01716
H         -3.31573       -0.82569        2.70947
H         -3.38291        0.92802        2.66183
H         -3.92041        0.06793        4.10952
66
2_6_Tri_nap_phe/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/2_6_Tri_nap_phe.log
C          1.46430       -0.44514       -0.00000
C          0.60029        0.62994       -0.00016
C         -0.79781        0.43702       -0.00011
C         -1.31442       -0.89362        0.00012
C         -0.40511       -1.98077        0.00028
C          0.94702       -1.76565        0.00022
H          1.00955        1.63507       -0.00033
C         -1.70378        1.52830       -0.00027
C         -2.71617       -1.08437        0.00017
H         -0.80041       -2.99276        0.00045
H          1.64884       -2.59163        0.00034
C         -3.56682       -0.00632        0.00001
C         -3.05765        1.31557       -0.00022
H         -3.75937        2.14364       -0.00034
H         -1.30492        2.53889       -0.00044
H         -3.13016       -2.08834        0.00034
C          2.92377       -0.22464       -0.00007
C          5.02725       -1.05378        0.00008
C          4.69162        1.18414       -0.00026
C          5.94534       -2.20850        0.00026
C          7.32937       -2.00684        0.00024
C          5.43749       -3.51166        0.00047
C          8.19194       -3.09472        0.00042
H          7.70701       -0.99043        0.00009
C          6.30334       -4.59699        0.00064
H          4.36225       -3.65135        0.00048
C          7.68128       -4.39109        0.00062
H          9.26566       -2.93308        0.00040
H          5.90423       -5.60679        0.00080
H          8.35742       -5.24113        0.00076
C          5.23351        2.55650       -0.00040
C          4.36835        3.65537       -0.00056
C          6.61618        2.76675       -0.00038
C          4.88056        4.94581       -0.00070
H          3.29905        3.47579       -0.00058
C          7.12464        4.05873       -0.00051
H          7.27350        1.90443       -0.00025
C          6.25877        5.15022       -0.00067
H          4.20470        5.79567       -0.00082
H          8.19892        4.21664       -0.00049
H          6.65800        6.16034       -0.00077
N          3.71255       -1.30190        0.00010
N          3.36355        1.03724       -0.00024
N          5.56266        0.16979       -0.00009
C         -5.68131       -0.11965       -1.20546
C         -5.68127       -0.11930        1.20559
C         -5.04824        0.00600       -2.44082
C         -7.08292       -0.16895       -1.17522
C         -7.08287       -0.16861        1.17541
C         -5.04815        0.00671        2.44088
C         -5.79383        0.07727       -3.61676
H         -3.96502        0.04143       -2.47725
C         -7.82278       -0.09050       -2.34114
C         -7.82269       -0.08982        2.34134
H         -3.96493        0.04216        2.47727
C         -5.79369        0.07833        3.61684
C         -7.17968        0.02961       -3.57282
H         -5.27672        0.17006       -4.56645
H         -8.90418       -0.13085       -2.26256
C         -7.17954        0.03065        3.57296
H         -8.90409       -0.13020        2.26282
H         -5.27655        0.17140        4.56647
H         -7.76568        0.08477       -4.48420
H         -7.76551        0.08608        4.48435
N         -4.97336       -0.21604        0.00006
O         -7.77589       -0.31868        0.00013
89
2_6_Tri_nap_tbucz/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/2_6_Tri_nap_tbucz.log
C         -3.12172        0.27556       -0.18918
C         -2.29966       -0.69588        0.34456
C         -0.89647       -0.57298        0.28201
C         -0.32372        0.57720       -0.33987
C         -1.19080        1.55945       -0.88325
C         -2.55007        1.41503       -0.81145
H         -2.74786       -1.56401        0.81726
C         -0.03133       -1.55741        0.82243
C          1.08143        0.69381       -0.41295
H         -0.75630        2.43336       -1.36086
H         -3.21751        2.16265       -1.22443
C          1.89603       -0.27714        0.12843
C          1.32914       -1.41433        0.75840
H          1.98979       -2.15148        1.20226
H         -0.46662       -2.42583        1.30905
H          1.52342        1.54937       -0.91434
C         -4.58679        0.13180       -0.11505
C         -6.65640        0.92933       -0.55742
C         -6.41046       -1.04332        0.52234
C         -7.52792        1.97293       -1.13094
C         -8.91884        1.84356       -1.06307
C         -6.96856        3.09764       -1.74581
C         -9.73737        2.82642       -1.60315
H         -9.33661        0.96562       -0.58306
C         -7.79038        4.07840       -2.28478
H         -5.88855        3.18302       -1.79035
C         -9.17548        3.94514       -2.21472
H        -10.81670        2.72133       -1.54787
H         -7.35116        4.94970       -2.76121
H         -9.81711        4.71318       -2.63682
C         -7.00681       -2.22857        1.16872
C         -6.18608       -3.22070        1.71454
C         -8.39665       -2.36692        1.23935
C         -6.74908       -4.33495        2.32212
H         -5.11053       -3.09848        1.65164
C         -8.95606       -3.48266        1.84772
H         -9.01901       -1.58896        0.81141
C         -8.13430       -4.46838        2.39003
H         -6.10744       -5.10243        2.74447
H        -10.03579       -3.58529        1.89991
H         -8.57336       -5.34059        2.86567
N         -5.33355        1.10276       -0.64845
N         -5.07819       -0.95983        0.48062
N         -7.24113       -0.12500        0.01764
N          3.29404       -0.14607        0.07901
C          4.02303        0.98310        0.45020
C          4.18773       -1.12935       -0.34111
C          3.59153        2.19771        0.96956
C          5.39920        0.72009        0.27166
C          3.94625       -2.40037       -0.84921
C          5.50451       -0.62972       -0.23551
C          4.55504        3.15083        1.28310
H          2.53920        2.40017        1.13671
C          6.33782        1.69508        0.59450
C          5.04270       -3.17273       -1.21880
H          2.93772       -2.78157       -0.96815
C          6.57946       -1.42693       -0.61566
C          5.93097        2.93098        1.10075
H          4.21436        4.09772        1.68608
H          7.39389        1.48186        0.45216
C          6.36704       -2.71618       -1.10801
H          4.85085       -4.16443       -1.61222
H          7.58845       -1.03236       -0.53042
C          6.98344        3.98816        1.44061
C          7.93789        3.43257        2.50817
C          7.78113        4.33661        0.17509
C          6.36049        5.27632        1.98165
H          7.39215        3.17706        3.42184
H          8.45032        2.53008        2.16232
H          8.70271        4.17542        2.76113
H          7.12214        4.73790       -0.60124
H          8.54539        5.08913        0.39962
H          8.28709        3.45905       -0.23796
H          7.15069        5.99972        2.20616
H          5.68625        5.73808        1.25295
H          5.80124        5.09982        2.90624
C          7.56736       -3.57385       -1.51351
C          8.35023       -2.86174       -2.62676
C          8.48202       -3.77606       -0.29619
C          7.14958       -4.95158       -2.03065
H          7.71901       -2.70673       -3.50736
H          8.71574       -1.88320       -2.30190
H          9.21779       -3.46007       -2.92692
H          7.94677       -4.28485        0.51167
H          9.35197       -4.38430       -0.56824
H          8.84964       -2.82315        0.09570
H          8.04013       -5.52637       -2.30382
H          6.60703       -5.52294       -1.27037
H          6.51829       -4.87615       -2.92202
47
2_Acr_nap/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/2_Acr_nap.log
C         -1.01046       -3.64512       -0.10688
C         -0.36330       -2.42098       -0.15925
C         -1.08628       -1.22052       -0.06890
C         -2.48317       -1.25914        0.07400
C         -3.10170       -2.50937        0.12641
C         -2.39214       -3.69953        0.03849
C         -2.48315        1.25916        0.07400
C         -1.08626        1.22052       -0.06890
C         -0.36327        2.42097       -0.15926
H          0.71403        2.38676       -0.26959
C         -1.01041        3.64512       -0.10689
C         -2.39209        3.69956        0.03849
C         -3.10166        2.50941        0.12641
H         -0.42642       -4.55785       -0.17932
H          0.71399       -2.38678       -0.26958
H         -4.18124       -2.55094        0.24143
H         -2.91100       -4.65159        0.08321
H         -0.42635        4.55784       -0.17933
H         -2.91093        4.65162        0.08321
H         -4.18121        2.55099        0.24143
C          1.00193       -0.00001       -0.30869
C          1.84484       -0.00001        0.77501
C          1.52412       -0.00001       -1.62392
C          3.24911       -0.00001        0.59701
H          1.42472       -0.00000        1.77672
C          2.88050       -0.00001       -1.82529
H          0.82921       -0.00001       -2.45766
C          4.14442       -0.00001        1.69450
C          3.77844       -0.00001       -0.72874
H          3.28532       -0.00002       -2.83374
C          5.50179       -0.00001        1.49065
H          3.73638       -0.00001        2.70164
C          5.18357       -0.00001       -0.90474
C          6.02625       -0.00001        0.17894
H          6.17912       -0.00001        2.33930
H          5.58358       -0.00001       -1.91523
H          7.10201       -0.00001        0.03136
N         -0.40935       -0.00000       -0.11838
C         -3.33471        0.00002        0.18081
C         -4.05781        0.00001        1.54129
H         -4.69296        0.88451        1.64765
H         -4.69291       -0.88453        1.64767
H         -3.33289        0.00004        2.35980
C         -4.37444       -0.00000       -0.95600
H         -5.01747        0.88312       -0.90115
H         -3.87672        0.00003       -1.92947
H         -5.01741       -0.88317       -0.90116
38
2_Cz_nap/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/2_Cz_nap.log
C          1.11112       -1.18094        1.17601
C          2.46146       -1.36684        1.31566
C          3.38629       -0.63756        0.52806
C          2.88552        0.29724       -0.42688
C          1.48742        0.45566       -0.56950
C          0.61623       -0.26175        0.21772
H          5.16179       -1.51375        1.39037
H          0.40491       -1.71770        1.80099
H          2.84061       -2.07030        2.05202
C          4.78588       -0.80247        0.65962
C          3.80638        1.02761       -1.21796
H          1.09824        1.14258       -1.31520
C          5.15840        0.84373       -1.06817
C          5.65386       -0.07857       -0.11992
H          3.42264        1.73626       -1.94700
H          5.85430        1.40946       -1.68034
H          6.72570       -0.21297       -0.01061
N         -0.77566       -0.08051        0.09270
C         -1.70878       -1.09405       -0.09746
C         -1.44720        1.13667        0.15826
C         -1.50504       -2.46300       -0.26182
C         -3.00088       -0.52261       -0.15375
C         -0.93994        2.41677        0.37218
C         -2.83377        0.90205        0.01031
C         -2.62564       -3.26005       -0.45810
H         -0.50793       -2.88991       -0.24659
C         -4.10916       -1.34661       -0.35362
C         -1.84657        3.46818        0.41548
H          0.12301        2.58477        0.50747
C         -3.72242        1.97708        0.05644
C         -3.91556       -2.71314       -0.49952
H         -2.49561       -4.33039       -0.58731
H         -5.10771       -0.92150       -0.39885
C         -3.22288        3.25647        0.25468
H         -1.47756        4.47614        0.58009
H         -4.78992        1.81133       -0.05695
H         -4.76884       -3.36602       -0.65413
H         -3.90233        4.10222        0.29082
40
2_Dpa_nap/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/2_Dpa_nap.log
C         -0.41109       -0.29659        0.19923
C         -1.34370        0.49654       -0.43654
C         -2.72626        0.22531       -0.32691
C         -3.16165       -0.90296        0.43051
C         -2.18080       -1.70546        1.06541
C         -0.84797       -1.41187        0.96436
H         -3.36960        1.89077       -1.54442
H         -1.01562        1.34894       -1.02378
C         -3.70059        1.03249       -0.96561
C         -4.54552       -1.17825        0.52557
H         -2.50410       -2.55844        1.65640
H         -0.10711       -2.02242        1.46986
C         -5.46662       -0.37653       -0.10386
C         -5.03744        0.73813       -0.85726
H         -4.86807       -2.03829        1.10701
H         -5.77255        1.36600       -1.35217
N          0.96589       -0.01127        0.12345
C          1.89293       -1.06234       -0.03054
C          1.58575       -2.17019       -0.82838
C          3.13211       -1.01053        0.61891
C          2.49809       -3.21029       -0.95974
H          0.63001       -2.20685       -1.34129
C          4.04437       -2.04582        0.46421
H          3.36955       -0.15332        1.24065
C          3.73321       -3.15442       -0.32017
H          2.24444       -4.06414       -1.58128
H          5.00174       -1.99130        0.97431
H          4.44622       -3.96519       -0.43157
C          1.41192        1.32809        0.09930
C          2.42135        1.72454       -0.78407
C          0.85098        2.27363        0.96537
C          2.86635        3.04114       -0.78988
H          2.85326        0.99319       -1.45953
C          1.28973        3.59081        0.93850
H          0.06894        1.96570        1.65183
C          2.30228        3.98318        0.06575
H          3.65155        3.33384       -1.48090
H          0.84505        4.31328        1.61673
H          2.64746        5.01221        0.05326
H         -6.52686       -0.59677       -0.02443
44
2_Mecz_nap/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/2_Mecz_nap.log
C         -1.11130        0.00011        1.60071
C         -2.46556        0.00013        1.81711
C         -3.37558        0.00011        0.73057
C         -2.86093        0.00005       -0.60097
C         -1.45923        0.00003       -0.79456
C         -0.60545        0.00007        0.27984
H         -5.16718        0.00017        1.93724
H         -0.40630        0.00012        2.42611
H         -2.85900        0.00017        2.83001
C         -4.77841        0.00013        0.92243
C         -3.76816        0.00002       -1.68863
H         -1.04966       -0.00002       -1.80073
C         -5.12311        0.00004       -1.46941
C         -5.63293        0.00010       -0.15197
H         -3.37159       -0.00003       -2.70034
H         -5.80992        0.00002       -2.31034
H         -6.70695        0.00012        0.00743
N          0.79921        0.00003        0.07490
C          1.60309        1.13854        0.00332
C          1.60294       -1.13858        0.00333
C          1.25204        2.50022        0.04089
C          2.94724        0.71992       -0.12965
C          1.25166       -2.50020        0.04094
C          2.94714       -0.72018       -0.12964
C          2.31157        3.39994       -0.06045
C          3.97533        1.65833       -0.23028
C          2.31104       -3.40009       -0.06039
C          3.97508       -1.65875       -0.23026
C          3.64770        3.00225       -0.19394
H          2.07900        4.46164       -0.03470
H          5.00705        1.33507       -0.33298
C          3.64723       -3.00262       -0.19391
H          2.07830       -4.46176       -0.03461
H          5.00685       -1.33566       -0.33297
H          4.42443        3.75692       -0.26874
H          4.42385       -3.75742       -0.26870
C         -0.15329        3.01716        0.17349
H         -0.78604        2.71096       -0.66523
H         -0.64460        2.65945        1.08336
H         -0.14329        4.10950        0.20476
C         -0.15377       -3.01684        0.17358
H         -0.64501       -2.65894        1.08342
H         -0.78646       -2.71059       -0.66516
H         -0.14400       -4.10919        0.20496
39
2_Phe_nap/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/2_Phe_nap.log
C         -1.61097        3.61657        0.13087
C         -0.86266        2.44055        0.10111
C         -1.48764        1.20511       -0.05998
C         -2.88444        1.17541       -0.18740
C         -3.62747        2.34134       -0.15006
C         -2.99202        3.57302        0.00598
C         -2.88457       -1.17520       -0.18749
C         -1.48778       -1.20506       -0.06008
C         -0.86292       -2.44059        0.10088
H          0.21660       -2.47632        0.19689
C         -1.61136       -3.61653        0.13055
C         -2.99241       -3.57282        0.00568
C         -3.62772       -2.34105       -0.15024
H         -1.09973        4.56619        0.25267
H          0.21687        2.47615        0.19716
H         -4.70495        2.26281       -0.25067
H         -3.58010        4.48446        0.02858
H         -1.10022       -4.56622        0.25224
H         -3.58059       -4.48420        0.02821
H         -4.70520       -2.26240       -0.25084
C          0.61874       -0.00010        0.16617
C          1.52517        0.00012       -0.86425
C          1.05918       -0.00039        1.51231
C          2.91649        0.00006       -0.60046
H          1.16533        0.00034       -1.88902
C          2.40035       -0.00046        1.79543
H          0.31582       -0.00056        2.30336
C          3.87677        0.00029       -1.64120
C          3.36348       -0.00024        0.75508
H          2.74334       -0.00069        2.82655
C          5.21929        0.00022       -1.35467
H          3.53115        0.00052       -2.67141
C          4.75500       -0.00030        1.01678
C          5.66235       -0.00008       -0.01354
H          5.94723        0.00040       -2.16028
H          5.09259       -0.00053        2.04977
H          6.72705       -0.00013        0.19958
N         -0.77548       -0.00002       -0.11640
O         -3.56824        0.00015       -0.37584
62
2_Tbucz_nap/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/2_Tbucz_nap.log
C         -2.58891       -1.36338       -1.25511
C         -3.93316       -1.60056       -1.37264
C         -4.86762       -0.95613       -0.52474
C         -4.38184       -0.05271        0.46741
C         -2.98864        0.15887        0.58555
C         -2.10742       -0.47624       -0.25985
H         -6.62599       -1.86200       -1.39115
H         -1.87781       -1.83332       -1.92652
H         -4.30099       -2.27902       -2.13771
C         -6.26180       -1.17502       -0.63172
C         -5.31221        0.59289        1.31892
H         -2.61042        0.82029        1.35930
C         -6.65870        0.35809        1.19173
C         -7.13934       -0.53285        0.20662
H         -4.94004        1.27767        2.07627
H         -7.36166        0.85916        1.85046
H         -8.20700       -0.70812        0.11571
N         -0.72335       -0.24163       -0.15921
C          0.26230       -1.22187       -0.08360
C         -0.10646        1.00710       -0.13529
C          0.14494       -2.60595       -0.03046
C          1.52801       -0.59835       -0.01278
C         -0.65739        2.27996       -0.22331
C          1.29207        0.82744       -0.04674
C          1.31327       -3.35480        0.06557
C          2.67736       -1.37646        0.08488
C          0.20946        3.36752       -0.19959
C          2.13180        1.93679       -0.02421
C          2.58992       -2.76956        0.11950
H          1.21867       -4.43400        0.10427
H          3.64612       -0.88687        0.13877
C          1.60406        3.22734       -0.09512
H         -0.22400        4.35884       -0.26715
H          3.20602        1.78711        0.04487
H         -0.82405       -3.09317       -0.05262
H         -1.72804        2.42694       -0.31620
C          3.87029       -3.60109        0.22143
C          2.54996        4.42957       -0.06263
C          4.76803       -3.30317       -0.98877
H          5.04162       -2.24513       -1.03810
H          5.69406       -3.88628       -0.93123
H          4.25846       -3.55978       -1.92285
C          3.58738       -5.10424        0.24676
H          2.97492       -5.38748        1.10900
H          3.07708       -5.43631       -0.66329
H          4.53124       -5.65417        0.31659
C          4.61635       -3.23259        1.51252
H          3.99674       -3.43805        2.39104
H          5.54059       -3.81483        1.60003
H          4.88586       -2.17262        1.53513
C          3.52000        4.34740       -1.25070
H          4.20986        5.19879       -1.24108
H          4.11844        3.43214       -1.22142
H          2.97393        4.35874       -2.19918
C          1.80173        5.76104       -0.14935
H          1.23459        5.84783       -1.08189
H          1.10996        5.89295        0.68904
H          2.51882        6.58755       -0.12012
C          3.34835        4.41360        1.24943
H          2.67807        4.47417        2.11260
H          3.94052        3.49939        1.35079
H          4.03714        5.26501        1.28894
66
1_4_Phe_anth_phe/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/1_4_Phe_anth_phe.log
C          0.71088       -0.00006        5.10876
C          1.40466       -0.00004        3.93201
C          0.71884       -0.00003        2.68322
C         -0.71893       -0.00003        2.68319
C         -1.40480       -0.00004        3.93195
C         -0.71107       -0.00006        5.10874
C          1.40327       -0.00002        1.46632
C         -1.40332       -0.00002        1.46626
C         -0.71884       -0.00000        0.25124
C          0.71883       -0.00000        0.25127
C          1.40404        0.00001       -1.00855
C          0.70918        0.00002       -2.18562
C         -0.70910        0.00002       -2.18565
C         -1.40400        0.00001       -1.00860
H          2.48867       -0.00002        1.46614
H          1.24370       -0.00007        6.05482
H          2.49109       -0.00004        3.92658
H         -2.49124       -0.00004        3.92649
H         -1.24392       -0.00007        6.05477
H         -2.48873       -0.00002        1.46605
H          1.25966        0.00003       -3.12045
H         -1.25954        0.00003       -3.12050
C         -3.51951       -1.20566       -0.86298
C         -3.51952        1.20568       -0.86296
C         -2.87609       -2.43871       -0.77692
C         -4.91942       -1.17474       -0.78561
C         -4.91943        1.17475       -0.78558
C         -2.87610        2.43873       -0.77687
C         -3.61090       -3.61311       -0.62437
H         -1.79377       -2.47361       -0.83491
C         -5.64852       -2.33942       -0.62547
C         -5.64853        2.33943       -0.62543
H         -1.79379        2.47364       -0.83487
C         -3.61091        3.61313       -0.62430
C         -4.99583       -3.56921       -0.54859
H         -3.08696       -4.56162       -0.56440
H         -6.72928       -2.26137       -0.57027
C         -4.99585        3.56922       -0.54853
H         -6.72929        2.26137       -0.57022
H         -3.08698        4.56163       -0.56432
H         -5.57341       -4.47982       -0.42960
H         -5.57344        4.47983       -0.42951
C          3.51955        1.20568       -0.86283
C          3.51955       -1.20566       -0.86285
C          2.87613        2.43873       -0.77678
C          4.91946        1.17475       -0.78539
C          4.91945       -1.17474       -0.78541
C          2.87613       -2.43871       -0.77682
C          3.61093        3.61313       -0.62419
H          1.79382        2.47363       -0.83483
C          5.64855        2.33944       -0.62522
C          5.64854       -2.33942       -0.62526
H          1.79381       -2.47361       -0.83486
C          3.61092       -3.61311       -0.62425
C          4.99587        3.56922       -0.54836
H          3.08700        4.56164       -0.56423
H          6.72931        2.26138       -0.56997
C          4.99585       -3.56921       -0.54841
H          6.72930       -2.26137       -0.57000
H          3.08698       -4.56162       -0.56430
H          5.57345        4.47983       -0.42933
H          5.57343       -4.47982       -0.42940
O         -5.62249        0.00001       -0.88850
O          5.62252        0.00001       -0.88827
N         -2.82415        0.00001       -1.03231
N          2.82419        0.00001       -1.03220
54
1_4_Phe_benz_phe/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/1_4_Phe_benz_phe.log
C          1.38940       -0.00000        0.00201
C          0.69512       -0.00011       -1.20736
C         -0.69481       -0.00011       -1.20753
C         -1.38939        0.00000        0.00167
C         -0.69512        0.00011        1.21101
C          0.69482        0.00010        1.21118
H          1.25546       -0.00019       -2.13678
H         -1.25493       -0.00020       -2.13709
H         -1.25549        0.00020        2.14042
H          1.25496        0.00018        2.14073
C          3.51228       -1.20884        0.00064
C          3.51228        1.20884        0.00090
C          2.87545       -2.44851       -0.00006
C          4.91520       -1.17856       -0.00016
C          4.91519        1.17856        0.00010
C          2.87544        2.44852        0.00043
C          3.61727       -3.62921       -0.00150
H          1.79160       -2.48494        0.00059
C          5.65041       -2.34982       -0.00168
C          5.65041        2.34983       -0.00117
H          1.79159        2.48494        0.00105
C          3.61726        3.62921       -0.00075
C          5.00355       -3.58563       -0.00233
H          3.09679       -4.58154       -0.00197
H          6.73258       -2.27170       -0.00228
C          5.00355        3.58563       -0.00155
H          6.73258        2.27170       -0.00177
H          3.09678        4.58154       -0.00103
H          5.58739       -4.49995       -0.00346
H          5.58738        4.49995       -0.00248
N          2.80876       -0.00000        0.00226
O          5.61801        0.00000        0.00075
N         -2.80875        0.00000        0.00154
C         -3.51228        1.20883        0.00026
C         -3.51227       -1.20883        0.00054
C         -2.87545        2.44852       -0.00051
C         -4.91519        1.17855       -0.00017
C         -4.91519       -1.17856        0.00010
C         -2.87544       -2.44851        0.00005
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84
1_4_Phe_hexa_phe/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/1_4_Phe_hexa_phe.log
C          3.05840        0.72725       -0.00013
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C          0.61619        0.72604       -0.00002
C          0.61620       -0.72604       -0.00003
C          1.83138       -1.40751       -0.00009
C          3.05841       -0.72722       -0.00014
C         -0.62078        1.40816        0.00004
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N         -3.11522        2.82834        0.00016
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C         10.37580       -0.71501       -0.00045
H         11.32316       -1.24555       -0.00049
78
1_4_Phe_penta_phe/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/1_4_Phe_penta_phe.log
C          3.82929        0.72467       -0.00005
C          2.60826        1.40585       -0.00004
C          1.38854        0.72449       -0.00002
C          1.38828       -0.72500       -0.00002
C          2.60775       -1.40680       -0.00002
C          3.82903       -0.72606       -0.00004
C          0.15465        1.40733       -0.00001
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C         -1.04823       -0.72365        0.00001
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C         -2.31522        1.40807        0.00001
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C         -3.48757       -0.71176        0.00005
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N         -2.34001        2.82813        0.00001
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C          6.27063       -0.72551       -0.00006
C          6.27089        0.72325       -0.00007
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H          9.64832        1.24359       -0.00011
72
1_4_Phe_tetra_phe/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/1_4_Phe_tetra_phe.log
C         -0.72271        4.52222       -0.00014
C         -1.40416        3.31232       -0.00012
C         -0.72243        2.08381       -0.00007
C          0.72243        2.08381       -0.00005
C          1.40417        3.31232       -0.00007
C          0.72272        4.52222       -0.00012
C         -1.40594        0.85551       -0.00005
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C          0.72210       -0.35101        0.00002
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O          5.62412       -1.48270        0.00013
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68
4_9_Phe_pyr_phe/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/4_9_Phe_pyr_phe.log
C          1.61910        0.00000       -3.11709
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72
5_12_Phe_tetra_phe/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/5_12_Phe_tetra_phe.log
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78
5_14_Phe_penta_phe/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/5_14_Phe_penta_phe.log
C          0.72465        2.50064       -0.00003
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C          0.72399        0.06303       -0.00001
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5_16_Phe_hexa_phe/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/5_16_Phe_hexa_phe.log
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78
6_13_Phe_penta_phe/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/6_13_Phe_penta_phe.log
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84
6_15_Phe_penta_phe/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/6_15_Phe_penta_phe.log
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66
9_10_Phe_anth_phe/Gaussian 16/Opt Freq Gas Phase PBE1PBE (GD3BJ) 6-31G(d,p)/Output/9_10_Phe_anth_phe.log
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60
/gpfs1/home/osl/naphthalene/1_4_Phe_nap_phe/Gaussian 16 Excited States TDA Optimised S(1) PBE1PBE (GD3BJ) Gas Phase 6-31G(d,p)/Output/1_4_Phe_nap_phe.log
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H          2.50607        0.00001        2.07698
H          1.31400        0.00003        4.25069
C          0.65777       -0.00005       -1.59546
C         -0.72167       -0.00005       -1.58565
H          1.20863       -0.00005       -2.53004
H         -1.29334       -0.00007       -2.50772
C          3.50964        1.19896       -0.35801
C          3.50966       -1.19897       -0.35802
C          2.87816        2.43412       -0.22061
C          4.91204        1.17528       -0.42185
C          4.91206       -1.17527       -0.42186
C          2.87820       -2.43415       -0.22064
C          3.62096        3.61183       -0.15933
H          1.79566        2.45159       -0.16292
C          5.65072        2.34249       -0.35380
C          5.65077       -2.34246       -0.35383
H          1.79570       -2.45164       -0.16296
C          3.62102       -3.61185       -0.15938
C          5.00659        3.57368       -0.22660
H          3.10329        4.56051       -0.05450
H          6.73182        2.26618       -0.40937
C          5.00666       -3.57367       -0.22665
H          6.73186       -2.26613       -0.40940
H          3.10338       -4.56054       -0.05457
H          5.59109        4.48675       -0.17917
H          5.59118       -4.48673       -0.17923
C         -3.52245        1.18435       -0.32766
C         -3.52250       -1.18436       -0.32764
C         -2.86404        2.42612       -0.30301
C         -4.93622        1.16855       -0.33907
C         -4.93628       -1.16849       -0.33905
C         -2.86416       -2.42616       -0.30297
C         -3.60215        3.58994       -0.29436
H         -1.78208        2.42564       -0.28596
C         -5.67542        2.34425       -0.33512
C         -5.67553       -2.34416       -0.33509
H         -1.78219       -2.42572       -0.28592
C         -3.60231       -3.58994       -0.29430
C         -5.00627        3.55555       -0.31308
H         -3.08831        4.54450       -0.27102
H         -6.75746        2.27988       -0.34708
C         -5.00644       -3.55549       -0.31303
H         -6.75757       -2.27973       -0.34704
H         -3.08852       -4.54452       -0.27094
H         -5.57215        4.48065       -0.30767
H         -5.57236       -4.48055       -0.30759
N         -2.82828       -0.00002       -0.34243
O          5.60662        0.00001       -0.57822
O         -5.62153        0.00005       -0.35647
N          2.79786       -0.00001       -0.43795
60
/gpfs1/home/osl/naphthalene/1_4_Phe_nap_phe/Gaussian 16 Excited States TDA Optimised T(1) PBE1PBE (GD3BJ) Gas Phase 6-31G(d,p)/Output/1_4_Phe_nap_phe.log
C         -0.68893       -0.06120        3.52128
C         -1.38966       -0.10916        2.30762
C         -0.71849       -0.03980        1.07736
C          0.71849        0.03870        1.07740
C          1.38959        0.10741        2.30773
C          0.68880        0.05885        3.52134
H         -1.23741       -0.11159        4.45689
H         -2.47064       -0.19584        2.31490
C         -1.39336       -0.04384       -0.18566
C          1.39338        0.04349       -0.18563
H          2.47057        0.19413        2.31512
H          1.23724        0.10877        4.45700
C          0.68322        0.03509       -1.41839
C         -0.68322       -0.03510       -1.41843
H          1.24324        0.05251       -2.34757
H         -1.24321       -0.05231       -2.34764
C          3.47936        1.14286       -0.78673
C          3.55653       -1.05343        0.17741
C          2.81120        2.31027       -1.17371
C          4.87803        1.10079       -0.92926
C          4.95378       -1.03328        0.04069
C          2.95959       -2.20702        0.69425
C          3.51097        3.37392       -1.72844
H          1.73954        2.36739       -1.02608
C          5.57517        2.16375       -1.47970
C          5.73092       -2.11089        0.43760
H          1.88084       -2.24119        0.78019
C          3.73796       -3.28462        1.09511
C          4.89175        3.30346       -1.89130
H          2.97049        4.26750       -2.02311
H          6.65280        2.07738       -1.56855
C          5.12489       -3.24020        0.97543
H          6.80547       -2.04217        0.30636
H          3.25198       -4.16614        1.50017
H          5.44015        4.13445       -2.32221
H          5.73356       -4.08201        1.28827
C         -3.55622        1.05349        0.17785
C         -3.47966       -1.14253       -0.78694
C         -2.95898        2.20662        0.69536
C         -4.95345        1.03384        0.04091
C         -4.87830       -1.09998       -0.92963
C         -2.81183       -2.31011       -1.17397
C         -3.73707        3.28428        1.09661
H         -1.88024        2.24039        0.78148
C         -5.73031        2.11151        0.43821
C         -5.57572       -2.16265       -1.48026
H         -1.74020       -2.36757       -1.02621
C         -3.51186       -3.37347       -1.72890
C         -5.12399        3.24037        0.97668
H         -3.25086        4.16544        1.50219
H         -6.80486        2.04320        0.30677
C         -4.89261       -3.30255       -1.89189
H         -6.65331       -2.07594       -1.56923
H         -2.97165       -4.26720       -2.02360
H         -5.73244        4.08223        1.28982
H         -5.44124       -4.13332       -2.32292
N         -2.80651       -0.05201       -0.23745
O          5.61277        0.02828       -0.51342
O         -5.61270       -0.02723       -0.51383
N          2.80652        0.05205       -0.23743
66
/gpfs1/home/osl/naphthalene/1_4_Tri_nap_phe/Gaussian 16 Excited States TDA Optimised S(1) PBE1PBE (GD3BJ) Gas Phase 6-31G(d,p)/Output/1_4_Tri_nap_phe.log
C         -1.93328       -3.45198       -0.73603
C         -2.52566       -2.23796       -0.44866
C         -1.75170       -1.07321       -0.24840
C         -0.31552       -1.14939       -0.31561
C          0.23908       -2.40689       -0.63306
C         -0.54343       -3.53170       -0.83856
H         -2.55012       -4.33334       -0.88746
H         -3.60779       -2.17686       -0.38299
C         -2.34572        0.19028        0.00714
C          0.47367        0.05581       -0.09173
H          1.31578       -2.46895       -0.70647
H         -0.06638       -4.47667       -1.08087
C         -0.21421        1.27675        0.11586
C         -1.58946        1.34867        0.17063
H          0.38424        2.16730        0.25624
H         -2.08515        2.29888        0.34896
C          1.91399        0.11300       -0.05483
C          3.80313        1.39010        0.05043
C          3.97938       -0.85536       -0.01072
N          2.66643       -1.01670       -0.06573
N          2.48532        1.34980        0.01648
N          4.62276        0.32089        0.03742
C          4.81317       -2.08094       -0.00039
C          6.20087       -1.98685       -0.13596
C          4.22457       -3.34049        0.14810
C          6.98538       -3.13415       -0.13408
H          6.64030       -1.00127       -0.24449
C          5.01084       -4.48544        0.15431
H          3.14824       -3.39900        0.27033
C          6.39348       -4.38639        0.01056
H          8.06290       -3.05181       -0.24537
H          4.54518       -5.45957        0.27459
H          7.00746       -5.28272        0.01424
C          4.44781        2.72447        0.10978
C          5.83702        2.82983        0.21839
C          3.67622        3.88887        0.05750
C          6.44348        4.07933        0.27550
H          6.41937        1.91588        0.25847
C          4.28392        5.13633        0.11327
H          2.59983        3.78823       -0.03053
C          5.66987        5.23588        0.22297
H          7.52405        4.15159        0.36162
H          3.67651        6.03613        0.07012
H          6.14459        6.21219        0.26675
C         -4.51578        0.52687       -1.06148
C         -4.43164        0.12475        1.27453
C         -3.90541        0.66799       -2.31997
C         -5.92294        0.63514       -0.97493
C         -5.84014        0.23847        1.32748
C         -3.73321       -0.15434        2.46224
C         -4.68391        0.91037       -3.43115
H         -2.82859        0.57716       -2.37957
C         -6.70210        0.88389       -2.09735
C         -6.53597        0.08818        2.51995
H         -2.65588       -0.24552        2.41289
C         -4.42929       -0.30657        3.64203
C         -6.08040        1.02170       -3.32590
H         -4.20788        1.01516       -4.39962
H         -7.77683        0.96135       -1.97936
C         -5.82839       -0.18435        3.67751
H         -7.61536        0.18710        2.50985
H         -3.88551       -0.52461        4.55432
H         -6.67742        1.21460       -4.21031
H         -6.35991       -0.30536        4.61488
N         -3.78347        0.28758        0.07517
O         -6.56191        0.50064        0.21179
66
/gpfs1/home/osl/naphthalene/1_4_Tri_nap_phe/Gaussian 16 Excited States TDA Optimised T(1) PBE1PBE (GD3BJ) Gas Phase 6-31G(d,p)/Output/1_4_Tri_nap_phe.log
C         -1.93241       -3.44914       -0.75609
C         -2.52507       -2.23667       -0.46247
C         -1.75134       -1.07300       -0.25582
C         -0.31524       -1.14832       -0.32354
C          0.23967       -2.40398       -0.64762
C         -0.54259       -3.52794       -0.85885
H         -2.54906       -4.32980       -0.91230
H         -3.60725       -2.17590       -0.39723
C         -2.34608        0.18904        0.00646
C          0.47351        0.05608       -0.09381
H          1.31635       -2.46538       -0.72172
H         -0.06524       -4.47150       -1.10605
C         -0.21487        1.27587        0.11911
C         -1.58999        1.34734        0.17432
H          0.38336        2.16593        0.26359
H         -2.08598        2.29648        0.35734
C          1.91370        0.11351       -0.05594
C          3.80259        1.39041        0.05655
C          3.97925       -0.85466       -0.01461
N          2.66634       -1.01596       -0.07145
N          2.48479        1.35002        0.02132
N          4.62233        0.32140        0.03955
C          4.81323       -2.08015       -0.00918
C          6.20106       -1.98524       -0.14279
C          4.22459       -3.34044        0.13270
C          6.98570       -3.13244       -0.14546
H          6.64049       -0.99911       -0.24620
C          5.01100       -4.48532        0.13434
H          3.14813       -3.39963        0.25345
C          6.39378       -4.38541       -0.00742
H          8.06333       -3.04946       -0.25516
H          4.54534       -5.46007        0.24946
H          7.00786       -5.28168       -0.00732
C          4.44701        2.72460        0.12248
C          5.83605        2.82968        0.23333
C          3.67528        3.88908        0.07425
C          6.44223        4.07902        0.29667
H          6.41852        1.91567        0.27017
C          4.28270        5.13638        0.13620
H          2.59902        3.78865       -0.01558
C          5.66849        5.23566        0.24814
H          7.52267        4.15109        0.38451
H          3.67522        6.03626        0.09616
H          6.14299        6.21184        0.29679
C         -4.51598        0.54031       -1.05673
C         -4.43116        0.10653        1.27371
C         -3.90622        0.69575       -2.31385
C         -5.92272        0.65134       -0.96748
C         -5.83920        0.22279        1.32912
C         -3.73245       -0.19034        2.45686
C         -4.68486        0.95487       -3.42114
H         -2.82969        0.60252       -2.37537
C         -6.70201        0.91723       -2.08590
C         -6.53454        0.05768        2.51996
H         -2.65532       -0.28296        2.40534
C         -4.42799       -0.35755        3.63494
C         -6.08087        1.06930       -3.31306
H         -4.20940        1.07054       -4.38865
H         -7.77642        0.99630       -1.96607
C         -5.82676       -0.23261        3.67306
H         -7.61368        0.15948        2.51213
H         -3.88408       -0.58944        4.54374
H         -6.67807        1.27564       -4.19432
H         -6.35792       -0.36531        4.60906
N         -3.78294        0.28504        0.07621
O         -6.56120        0.50259        0.21779
39
/gpfs1/home/osl/naphthalene/1_Phe_nap/Gaussian 16 Excited States TDA Optimised S(1) PBE1PBE (GD3BJ) Gas Phase 6-31G(d,p)/Output/1_Phe_nap.log
C         -3.98326        0.00002        2.11846
C         -4.28667       -0.00000        0.75253
C         -3.27599       -0.00001       -0.22954
C         -1.90164        0.00001        0.21327
C         -1.62399        0.00003        1.59334
C         -2.66242        0.00004        2.53707
H         -4.59407       -0.00004       -1.93715
H         -4.78788        0.00003        2.84841
H         -5.32237       -0.00002        0.42340
C         -3.55473       -0.00003       -1.62258
C         -0.91676       -0.00001       -0.80982
H         -0.59464        0.00004        1.93842
H         -2.42218        0.00006        3.59638
C         -1.20730       -0.00003       -2.19146
C         -2.53318       -0.00004       -2.58145
H         -0.39952       -0.00004       -2.91627
H         -2.78252       -0.00005       -3.63835
C          1.13453        1.18317       -0.20350
C          1.13453       -1.18317       -0.20349
C          0.49239        2.42444       -0.35758
C          2.49732        1.16848        0.17323
C          2.49733       -1.16848        0.17324
C          0.49240       -2.42444       -0.35755
C          1.19863        3.58856       -0.14461
H         -0.55345        2.42008       -0.63623
C          3.20580        2.34459        0.38111
C          3.20581       -2.34458        0.38113
H         -0.55344       -2.42009       -0.63620
C          1.19864       -3.58856       -0.14458
C          2.55443        3.55550        0.22123
H          0.69649        4.54276       -0.25983
H          4.24984        2.28108        0.66594
C          2.55444       -3.55549        0.22126
H          4.24985       -2.28106        0.66596
H          0.69651       -4.54277       -0.25978
H          3.09604        4.48104        0.38320
H          3.09606       -4.48102        0.38324
N          0.47190       -0.00000       -0.41143
O          3.16253        0.00001        0.34258
39
/gpfs1/home/osl/naphthalene/1_Phe_nap/Gaussian 16 Excited States TDA Optimised T(1) PBE1PBE (GD3BJ) Gas Phase 6-31G(d,p)/Output/1_Phe_nap.log
C          4.25373        0.52540       -1.69150
C          4.37341       -0.23284       -0.51498
C          3.24700       -0.60208        0.23808
C          1.94752       -0.18205       -0.21647
C          1.85201        0.54888       -1.41083
C          3.00338        0.90685       -2.13736
H          4.33785       -1.70178        1.74531
H          5.14443        0.80142       -2.24790
H          5.35274       -0.55768       -0.17426
C          3.35002       -1.39496        1.41519
C          0.82579       -0.57260        0.57671
H          0.87540        0.83694       -1.78583
H          2.89731        1.48583       -3.04992
C          0.95664       -1.42376        1.72165
C          2.20857       -1.80316        2.13557
H          0.06689       -1.69393        2.28089
H          2.32387       -2.41113        3.02762
C         -0.83491        1.21823        0.32937
C         -1.45603       -1.05076       -0.09106
C          0.08377        2.21070        0.69404
C         -2.16590        1.59836        0.08572
C         -2.78540       -0.62648       -0.28865
C         -1.15642       -2.40924       -0.28079
C         -0.31396        3.53496        0.76814
H          1.10351        1.92040        0.90988
C         -2.56466        2.92620        0.16453
C         -3.78880       -1.52838       -0.60707
H         -0.12640       -2.72860       -0.18330
C         -2.16200       -3.30805       -0.59535
C         -1.63494        3.90004        0.49739
H          0.41327        4.29057        1.04535
H         -3.60516        3.16278       -0.02869
C         -3.48029       -2.87535       -0.74948
H         -4.79555       -1.15028       -0.74653
H         -1.91267       -4.35411       -0.73786
H         -1.94105        4.93900        0.55787
H         -4.26400       -3.58225       -1.00028
N         -0.47734       -0.12754        0.24869
O         -3.13501        0.68450       -0.20127
66
/gpfs1/home/osl/naphthalene/2_6_Tri_nap_phe/Gaussian 16 Excited States TDA Optimised S(1) PBE1PBE (GD3BJ) Gas Phase 6-31G(d,p)/Output/2_6_Tri_nap_phe.log
C          1.46650       -0.35191       -0.00003
C          0.60199        0.76151       -0.00019
C         -0.78506        0.60901       -0.00014
C         -1.35943       -0.71381        0.00009
C         -0.46873       -1.83050        0.00026
C          0.88476       -1.64967        0.00020
H          1.03843        1.75439       -0.00036
C         -1.67955        1.72534       -0.00030
C         -2.74906       -0.86598        0.00014
H         -0.88881       -2.83320        0.00043
H          1.55869       -2.50004        0.00033
C         -3.57244        0.25856       -0.00003
C         -3.04447        1.55737       -0.00024
H         -3.71134        2.41505       -0.00037
H         -1.25868        2.72621       -0.00047
H         -3.18161       -1.86319        0.00032
C          2.89369       -0.19847       -0.00008
C          4.97662       -1.10464        0.00013
C          4.72762        1.14153       -0.00041
C          5.85940       -2.29461        0.00027
C          7.24872       -2.14121        0.00020
C          5.31514       -3.58262        0.00047
C          8.07821       -3.25668        0.00034
H          7.65336       -1.13512        0.00005
C          6.14548       -4.69557        0.00061
H          4.23510       -3.68285        0.00052
C          7.53048       -4.53686        0.00055
H          9.15695       -3.12711        0.00029
H          5.71301       -5.69233        0.00078
H          8.17945       -5.40827        0.00066
C          5.32731        2.49868       -0.00043
C          4.51052        3.63284       -0.00054
C          6.71563        2.65605       -0.00035
C          5.07353        4.90252       -0.00058
H          3.43540        3.48896       -0.00060
C          7.27743        3.92758       -0.00040
H          7.33264        1.76422       -0.00027
C          6.45904        5.05424       -0.00051
H          4.43119        5.77887       -0.00067
H          8.35799        4.04066       -0.00034
H          6.89884        6.04782       -0.00054
N          3.67163       -1.31085        0.00013
N          3.40752        1.06065       -0.00032
N          5.57887        0.10187       -0.00014
C         -5.69144       -0.00939       -1.18703
C         -5.69139       -0.00896        1.18714
C         -5.03852        0.06523       -2.43006
C         -7.09549       -0.17942       -1.16899
C         -7.09545       -0.17901        1.16921
C         -5.03843        0.06610        2.43012
C         -5.77397       -0.02716       -3.59219
H         -3.96373        0.19200       -2.43993
C         -7.83122       -0.27058       -2.34342
C         -7.83114       -0.26974        2.34371
H         -3.96364        0.19287        2.43991
C         -5.77384       -0.02588        3.59231
C         -7.16855       -0.19414       -3.55548
H         -5.26472        0.02973       -4.54759
H         -8.90535       -0.39972       -2.27678
C         -7.16842       -0.19287        3.55571
H         -8.90526       -0.39891        2.27715
H         -5.26456        0.03135        4.54767
H         -7.73090       -0.26450       -4.47978
H         -7.73074       -0.26290        4.48005
N         -5.00688        0.07872        0.00003
O         -7.77404       -0.25849        0.00014
66
/gpfs1/home/osl/naphthalene/2_6_Tri_nap_phe/Gaussian 16 Excited States TDA Optimised T(1) PBE1PBE (GD3BJ) Gas Phase 6-31G(d,p)/Output/2_6_Tri_nap_phe.log
C          1.46669       -0.35337       -0.00005
C          0.60159        0.75966       -0.00019
C         -0.78526        0.60668       -0.00016
C         -1.35877       -0.71655        0.00005
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C         -2.74841       -0.86964        0.00009
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C         -3.04533        1.55387       -0.00025
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H         -3.18047       -1.86703        0.00025
C          2.89402       -0.19887       -0.00009
C          4.97757       -1.10348        0.00008
C          4.72699        1.14237       -0.00039
C          5.86113       -2.29286        0.00029
C          7.25034       -2.13857        0.00026
C          5.31758       -3.58116        0.00052
C          8.08049       -3.25352        0.00046
H          7.65444       -1.13225        0.00009
C          6.14860       -4.69360        0.00072
H          4.23761       -3.68206        0.00053
C          7.53348       -4.53402        0.00069
H          9.15915       -3.12332        0.00044
H          5.71676       -5.69062        0.00089
H          8.18298       -5.40503        0.00085
C          5.32559        2.49995       -0.00044
C          4.50781        3.63339       -0.00056
C          6.71379        2.65843       -0.00039
C          5.06978        4.90354       -0.00063
H          3.43280        3.48866       -0.00060
C          7.27452        3.93041       -0.00046
H          7.33160        1.76716       -0.00030
C          6.45515        5.05638       -0.00058
H          4.42672        5.77934       -0.00072
H          8.35498        4.04441       -0.00042
H          6.89412        6.05032       -0.00064
N          3.67258       -1.31056        0.00010
N          3.40680        1.06038       -0.00032
N          5.57876        0.10334       -0.00015
C         -5.69111       -0.01293       -1.18708
C         -5.69103       -0.01258        1.18719
C         -5.03757        0.05709       -2.43003
C         -7.09594       -0.17585       -1.16894
C         -7.09586       -0.17550        1.16920
C         -5.03741        0.05781        2.43008
C         -5.77330       -0.03240       -3.59221
H         -3.96212        0.17827       -2.43964
C         -7.83210       -0.26327       -2.34349
C         -7.83194       -0.26258        2.34381
H         -3.96196        0.17900        2.43958
C         -5.77306       -0.03133        3.59233
C         -7.16886       -0.19127       -3.55546
H         -5.26361        0.02056       -4.54761
H         -8.90696       -0.38614       -2.27693
C         -7.16863       -0.19021        3.55572
H         -8.90681       -0.38546        2.27737
H         -5.26331        0.02191        4.54768
H         -7.73155       -0.25887       -4.47978
H         -7.73126       -0.25754        4.48010
N         -5.00614        0.07444        0.00002
O         -7.77504       -0.25060        0.00016
39
/gpfs1/home/osl/naphthalene/2_Phe_nap/Gaussian 16 Excited States TDA Optimised S(1) PBE1PBE (GD3BJ) Gas Phase 6-31G(d,p)/Output/2_Phe_nap.log
C         -1.56844        3.58936        0.01398
C         -0.83782        2.42576        0.12303
C         -1.49521        1.18438        0.04882
C         -2.89654        1.16910       -0.14047
C         -3.62774        2.34548       -0.24424
C         -2.96154        3.55606       -0.16641
C         -2.89654       -1.16910       -0.14047
C         -1.49522       -1.18437        0.04882
C         -0.83783       -2.42575        0.12303
H          0.23600       -2.42477        0.25854
C         -1.56845       -3.58936        0.01398
C         -2.96155       -3.55605       -0.16642
C         -3.62775       -2.34547       -0.24425
H         -1.05678        4.54385        0.06836
H          0.23600        2.42477        0.25854
H         -4.70080        2.28198       -0.38423
H         -3.52065        4.48177       -0.24720
H         -1.05679       -4.54385        0.06835
H         -3.52066       -4.48177       -0.24721
H         -4.70081       -2.28197       -0.38423
C          0.61992       -0.00001        0.37059
C          1.44945       -0.00001       -0.76530
C          1.10861       -0.00002        1.66436
C          2.85858       -0.00001       -0.59141
H          1.02489       -0.00000       -1.76362
C          2.49224       -0.00001        1.85633
H          0.42703       -0.00002        2.50991
C          3.75707        0.00000       -1.67733
C          3.39417       -0.00001        0.74991
H          2.89882       -0.00001        2.86236
C          5.14137        0.00001       -1.47406
H          3.35396        0.00000       -2.68684
C          4.79003        0.00000        0.91408
C          5.65717        0.00001       -0.18668
H          5.80962        0.00001       -2.33093
H          5.19207        0.00000        1.92408
H          6.73164        0.00001       -0.02672
N         -0.81477       -0.00000        0.16088
O         -3.57674        0.00000       -0.22309
39
/gpfs1/home/osl/naphthalene/2_Phe_nap/Gaussian 16 Excited States TDA Optimised T(1) PBE1PBE (GD3BJ) Gas Phase 6-31G(d,p)/Output/2_Phe_nap.log
C         -1.56447        3.59051       -0.01484
C         -0.83175        2.42671        0.07796
C         -1.49097        1.18562        0.02439
C         -2.89754        1.16929       -0.12817
C         -3.63188        2.34708       -0.21075
C         -2.96409        3.55669       -0.15421
C         -2.89753       -1.16931       -0.12817
C         -1.49096       -1.18563        0.02439
C         -0.83174       -2.42670        0.07801
H          0.24527       -2.42659        0.18657
C         -1.56445       -3.59051       -0.01477
C         -2.96407       -3.55671       -0.15416
C         -3.63186       -2.34711       -0.21072
H         -1.05136        4.54504        0.02141
H          0.24526        2.42660        0.18651
H         -4.70872        2.28348       -0.31821
H         -3.52518        4.48251       -0.21904
H         -1.05133       -4.54504        0.02151
H         -3.52514       -4.48253       -0.21896
H         -4.70870       -2.28351       -0.31819
C          0.61757        0.00000        0.35257
C          1.45544       -0.00004       -0.77389
C          1.09422        0.00007        1.65223
C          2.86453       -0.00003       -0.58662
H          1.03905       -0.00009       -1.77565
C          2.47520        0.00007        1.85713
H          0.40325        0.00010        2.48995
C          3.77155       -0.00006       -1.66415
C          3.38609        0.00003        0.75890
H          2.87300        0.00011        2.86666
C          5.15283       -0.00005       -1.44947
H          3.37687       -0.00011       -2.67706
C          4.78135        0.00005        0.93569
C          5.65645        0.00001       -0.15578
H          5.82926       -0.00008       -2.29972
H          5.17449        0.00010        1.94918
H          6.72952        0.00002        0.01364
N         -0.81118        0.00000        0.13141
O         -3.57885       -0.00001       -0.19024
