2c-tddft

JOB |

Atomic coordinates [Å]

481
2c-tddft
Au	15.922563	24.351627	5.324400
Au	13.659064	23.805839	7.208479
Au	15.935153	24.652018	8.762318
Au	13.651059	26.509784	9.295980
C	17.481807	23.292016	4.479899
C	18.824754	22.165940	3.045452
C	19.397750	21.516089	1.949440
H	18.888969	21.388367	0.997312
C	20.681817	21.020231	2.120652
C	21.374922	21.158781	3.339905
C	20.799667	21.782092	4.439480
H	21.354144	21.848429	5.372392
C	19.509819	22.295262	4.268938
C	16.593430	22.982764	2.162066
H	15.753281	23.492079	2.653409
H	17.015356	23.684883	1.437207
C	16.158722	21.708790	1.471420
C	16.339205	21.557054	0.077472
C	15.934354	20.366609	-0.536250
H	16.069322	20.261270	-1.616224
C	15.356445	19.314892	0.184834
C	15.173841	19.492275	1.559485
H	14.708520	18.693557	2.144419
C	15.558204	20.671141	2.212674
C	16.948974	22.644630	-0.772159
H	17.983535	22.871176	-0.469879
H	16.375340	23.580749	-0.707978
H	16.969316	22.345703	-1.828620
C	14.951235	18.037777	-0.503705
H	14.449698	18.239933	-1.463228
H	14.272357	17.437653	0.119788
H	15.834370	17.415279	-0.727869
C	15.328735	20.786408	3.694517
H	16.259624	20.625725	4.257294
H	14.608231	20.030707	4.026113
H	14.952376	21.772850	4.002211
C	18.912691	23.330352	6.524672
H	17.935314	23.601056	6.953400
H	19.521151	24.242766	6.548298
C	19.567745	22.217490	7.312997
C	20.829386	22.396671	7.926086
C	21.416319	21.328324	8.613285
H	22.387804	21.480189	9.091570
C	20.800909	20.074803	8.705097
C	19.551762	19.921044	8.097192
H	19.051399	18.950985	8.145801
C	18.918690	20.970086	7.418611
C	21.603361	23.688936	7.828687
H	22.085323	23.797687	6.842961
H	22.400841	23.719545	8.583527
H	20.972923	24.575296	7.976474
C	21.460614	18.945851	9.452229
H	22.455693	18.722207	9.034855
H	20.860766	18.025312	9.408133
H	21.608562	19.205944	10.512351
C	17.572162	20.725843	6.790553
H	17.098861	19.831426	7.216814
H	17.667434	20.555460	5.706857
H	16.884739	21.574995	6.917968
C	12.089800	22.474305	7.378594
C	10.741850	20.784548	8.055118
C	10.165208	19.675575	8.678726
H	10.674219	19.080818	9.432543
C	8.876151	19.343325	8.290755
C	8.182117	20.080631	7.311023
C	8.758288	21.172252	6.674327
H	8.200643	21.704135	5.907124
C	10.052101	21.522578	7.073553
C	12.996021	21.019411	9.197535
H	13.846185	21.687116	8.999965
H	12.607363	21.281165	10.186213
C	13.402006	19.562237	9.155128
C	13.992785	19.025995	7.990298
C	14.360297	17.676417	7.964678
H	14.818744	17.271791	7.057319
C	14.168918	16.835754	9.068156
C	13.596602	17.389856	10.216339
H	13.451001	16.758279	11.096604
C	13.209499	18.735159	10.282516
C	14.217771	19.864533	6.762135
H	14.584218	20.876818	6.984913
H	13.283370	19.994690	6.196184
H	14.941337	19.380117	6.096793
C	14.575580	15.386573	9.012073
H	13.930969	14.821377	8.317983
H	14.505303	14.906115	9.998615
H	15.610682	15.276023	8.650123
C	12.604497	19.255637	11.562363
H	13.186700	20.092087	11.974535
H	12.578422	18.468603	12.327509
H	11.573568	19.612634	11.413123
C	10.640700	23.569136	5.665262
H	11.614096	24.032310	5.441494
H	10.021792	24.354098	6.117921
C	9.988244	23.018900	4.416309
C	8.726801	23.489024	3.982461
C	8.136382	22.921916	2.848281
H	7.165244	23.298412	2.515384
C	8.749818	21.889521	2.128318
C	9.999708	21.446722	2.568884
H	10.499069	20.637826	2.030084
C	10.634998	22.000664	3.687955
C	7.970048	24.565409	4.722235
H	7.116074	24.915705	4.126790
H	8.596470	25.439171	4.945001
H	7.570696	24.199434	5.682177
C	8.086175	21.299248	0.912217
H	8.694014	20.497755	0.468105
H	7.917675	22.068121	0.141696
H	7.100283	20.876297	1.165042
C	11.981380	21.467892	4.099810
H	12.456008	20.927017	3.270451
H	11.886766	20.757467	4.935859
H	12.668215	22.258828	4.434877
C	17.496946	23.807289	9.817342
C	18.837703	22.356796	10.926246
C	19.409375	21.254410	11.566691
H	18.898874	20.302381	11.688060
C	20.693672	21.419886	12.064263
C	21.389169	22.638911	11.936226
C	20.815497	23.744598	11.322439
H	21.369688	24.678361	11.265839
C	19.525552	23.580038	10.808039
C	16.596419	21.493832	10.103411
H	16.998313	20.787235	9.371712
H	15.750193	22.006529	9.625978
C	16.179229	20.771304	11.365048
C	16.373010	19.376256	11.484947
C	15.987554	18.734276	12.666703
H	16.136958	17.654251	12.749519
C	15.413254	19.427816	13.738613
C	15.221058	20.805146	13.594577
H	14.765715	21.370086	14.413172
C	15.585259	21.485908	12.424967
C	16.981216	18.557119	10.373806
H	17.013067	17.494114	10.647039
H	18.010274	18.875914	10.145427
H	16.397723	18.638366	9.445158
C	14.982218	18.699133	14.984455
H	14.047334	18.139047	14.807084
H	14.800433	19.391565	15.819199
H	15.739566	17.966418	15.303673
C	15.345373	22.968423	12.341667
H	14.948061	23.289855	11.367685
H	16.275848	23.534510	12.492936
H	14.637018	23.282873	13.116396
C	18.938127	25.847037	9.800174
H	17.967792	26.277149	9.507746
H	19.571730	25.876949	8.905114
C	19.565422	26.629714	10.933616
C	18.891654	26.730344	12.167130
C	19.498355	27.417101	13.227176
H	18.977229	27.465428	14.186267
C	20.745373	28.034026	13.097300
C	21.388781	27.941722	11.857348
H	22.360397	28.425088	11.724468
C	20.827170	27.249761	10.779535
C	17.544837	26.094117	12.384699
H	16.873235	26.218397	11.522497
H	17.052023	26.517237	13.269805
H	17.643614	25.010895	12.555763
C	21.377091	28.789074	14.236990
H	20.740884	28.777186	15.133838
H	21.561258	29.839677	13.961886
H	22.352211	28.352996	14.508618
C	21.613469	27.158750	9.495057
H	22.501477	27.803997	9.535632
H	21.022951	27.465477	8.621227
H	21.961215	26.130666	9.306097
C	12.080822	26.680986	10.625002
C	10.043013	26.379037	11.576883
C	8.747814	25.983071	11.925511
H	8.187675	25.219742	11.390701
C	8.173762	26.617833	13.019350
C	8.871493	27.592047	13.760450
C	10.161916	27.976779	13.429631
H	10.673440	28.726200	14.027706
C	10.736259	27.355762	12.318025
C	10.627796	24.971362	9.529659
H	11.599441	24.750696	9.061377
H	10.003320	25.422784	8.748420
C	9.981774	23.720260	10.082846
C	10.634581	22.993597	11.098519
C	10.004887	21.872107	11.653986
H	10.508608	21.334670	12.461106
C	8.754797	21.427728	11.215527
C	8.135164	22.146344	10.185953
H	7.163739	21.810521	9.812803
C	8.719974	23.282659	9.617344
C	11.980588	23.410372	11.628459
H	11.883343	24.246171	12.338574
H	12.665421	23.747711	10.836592
H	12.459092	22.583510	12.169734
C	8.097165	20.209293	11.807738
H	8.712009	19.763402	12.602884
H	7.922735	19.440918	11.038063
H	7.114674	20.460112	12.239747
C	7.957472	24.020517	8.543697
H	7.106277	23.421098	8.193331
H	8.581723	24.248453	7.669785
H	7.553796	24.978010	8.911911
C	12.994188	28.492280	12.084558
H	12.608149	29.483169	11.827381
H	13.842268	28.294969	11.414032
C	13.405665	28.442891	13.540081
C	13.211864	29.567049	14.375067
C	13.602648	29.495046	15.716669
H	13.452251	30.370156	16.354795
C	14.185107	28.345381	16.262776
C	14.372571	27.246914	15.418365
H	14.828209	26.336460	15.818397
C	13.997503	27.277447	14.068466
C	12.595617	30.844859	13.862832
H	13.170458	31.263863	13.024827
H	12.568771	31.606746	14.652965
H	11.563930	30.690378	13.510297
C	14.632019	28.315626	17.700725
H	13.898557	28.803673	18.360901
H	15.586765	28.856323	17.824095
H	14.786230	27.287073	18.058148
C	14.209513	26.047848	13.228767
H	14.931670	25.377679	13.708447
H	14.570053	26.267446	12.213749
H	13.270489	25.488133	13.106072
F	21.303504	20.415424	1.103890
F	22.611459	20.668635	3.425931
F	8.250928	18.314616	8.871706
F	6.942281	19.705908	6.996943
F	21.313285	20.397705	12.662099
F	22.625835	22.718537	12.426941
F	6.932692	26.307160	13.392691
F	8.248464	28.171032	14.791545
N	17.593561	22.794988	3.218994
N	18.647962	22.986906	5.120785
N	11.980224	21.403622	8.210220
N	10.915618	22.548468	6.686168
N	17.605561	22.540929	10.301633
N	18.665470	24.441346	10.126769
N	10.904872	25.992035	10.549616
N	11.974616	27.509483	11.698437
Au	15.935389	28.050211	8.469859
Au	13.655505	28.603849	6.599475
Au	15.934988	27.775274	5.053248
Au	13.652021	25.911671	4.501098
C	17.496340	29.105184	9.316468
C	18.834460	30.229888	10.756846
C	19.404610	30.878581	11.855027
H	18.893191	31.006399	12.805706
C	20.689510	31.373808	11.687779
C	21.386350	31.235960	10.470514
C	20.813899	30.613881	9.368754
H	21.370416	30.547676	8.436935
C	19.523384	30.101628	9.535539
C	16.601150	29.407893	11.632487
H	15.763363	28.898658	11.136945
H	17.022606	28.703644	12.355517
C	16.160457	30.677543	12.327352
C	16.344023	30.827559	13.721007
C	15.935536	32.015073	14.337989
H	16.077761	32.121158	15.416944
C	15.346982	33.063623	13.621345
C	15.165857	32.890140	12.245916
H	14.700601	33.690065	11.662554
C	15.554518	31.714513	11.589425
C	16.963963	29.743099	14.567004
H	17.996760	29.519057	14.257496
H	16.392494	28.805266	14.508064
H	16.990897	30.043151	15.623030
C	14.886913	34.314155	14.323631
H	13.938976	34.134996	14.860845
H	14.715622	35.138898	13.616613
H	15.621801	34.648962	15.071980
C	15.329413	31.603643	10.106689
H	16.261689	31.767546	9.547356
H	14.608538	32.358880	9.775124
H	14.955918	30.617362	9.794902
C	18.938734	29.069953	7.277259
H	17.967931	28.777109	6.848079
H	19.569116	28.172021	7.255911
C	19.571052	30.195509	6.487443
C	20.832211	30.033519	5.868183
C	21.400650	31.108181	5.176486
H	22.372134	30.969636	4.694419
C	20.764514	32.351675	5.082602
C	19.516070	32.487835	5.695301
H	18.999046	33.448962	5.643697
C	18.902793	31.431786	6.382049
C	21.609972	28.743227	5.953124
H	21.971633	28.548933	6.975681
H	22.490413	28.777409	5.297139
H	21.009859	27.873744	5.652900
C	21.404159	33.488019	4.329220
H	22.384815	33.746779	4.760542
H	20.777758	34.391590	4.349240
H	21.578840	33.216506	3.276054
C	17.554429	31.656721	7.012525
H	17.067677	32.543595	6.586026
H	17.649166	31.829354	8.095761
H	16.879212	30.797546	6.886309
C	12.086987	29.936124	6.428409
C	10.742450	31.626845	5.747297
C	10.168291	32.736184	5.122013
H	10.679969	33.330887	4.369974
C	8.878007	33.068748	5.505752
C	8.180290	32.331524	6.482901
C	8.754226	31.240059	7.121878
H	8.193942	30.708091	7.887100
C	10.049200	30.889501	6.726906
C	12.998891	31.387896	4.609607
H	13.847443	30.718399	4.808825
H	12.611119	31.125570	3.620763
C	13.409574	32.843859	4.649801
C	14.003947	33.379685	5.813098
C	14.383020	34.726205	5.833727
H	14.844721	35.130269	6.739685
C	14.197017	35.564956	4.727833
C	13.617319	35.012298	3.582724
H	13.473885	35.642745	2.701299
C	13.220215	33.669675	3.520879
C	14.217069	32.545262	7.046111
H	14.581274	31.530594	6.830723
H	13.277724	32.421309	7.605314
H	14.937136	33.029915	7.715050
C	14.614803	37.011141	4.778922
H	13.971132	37.584794	5.466965
H	14.553059	37.487296	3.789715
H	15.648866	37.115461	5.145502
C	12.607311	33.151116	2.244045
H	13.180801	32.308442	1.832676
H	12.586096	33.936273	1.476871
H	11.573640	32.803678	2.396838
C	10.630948	28.842884	8.136846
H	11.602021	28.374246	8.359090
H	10.007430	28.061916	7.683557
C	9.982763	29.394197	9.387648
C	8.719971	28.928723	9.822594
C	8.135394	29.493683	10.960892
H	7.163168	29.120715	11.294589
C	8.755913	30.519679	11.683888
C	10.006512	30.958717	11.241550
H	10.511239	31.762897	11.782452
C	10.635919	30.406859	10.118152
C	7.954228	27.861882	9.077976
H	7.099338	27.513343	9.673186
H	8.573465	26.985150	8.846611
H	7.555493	28.239376	8.122088
C	8.098238	31.108082	12.904158
H	8.714938	31.899052	13.354891
H	7.919934	30.335364	13.668538
H	7.117610	31.544594	12.653800
C	11.983223	30.935843	9.704621
H	12.461215	31.473760	10.534000
H	11.889277	31.647978	8.869978
H	12.666771	30.143331	9.366674
C	17.498228	28.613255	3.996318
C	18.843129	30.047244	2.871987
C	19.418587	31.143253	2.224352
H	18.912217	32.096955	2.098803
C	20.701884	30.969696	1.727183
C	21.391939	29.748238	1.862115
C	20.813833	28.648516	2.482643
H	21.365310	27.713542	2.546006
C	19.524859	28.821499	2.996820
C	16.615839	30.934824	3.696882
H	17.042671	31.656108	4.399682
H	15.776167	30.444590	4.208207
C	16.177748	31.631569	2.427396
C	16.367653	33.024476	2.277922
C	15.963809	33.643300	1.089801
H	16.110739	34.721663	0.984214
C	15.374505	32.929109	0.039968
C	15.186160	31.554683	0.213397
H	14.718994	30.973609	-0.587080
C	15.568830	30.896561	1.390072
C	16.989418	33.867880	3.363604
H	17.011626	34.925300	3.068475
H	18.024090	33.560202	3.582281
H	16.421095	33.803396	4.302965
C	14.921378	33.633332	-1.212029
H	13.978602	34.180013	-1.034322
H	14.743813	32.926415	-2.035519
H	15.663531	34.374003	-1.547940
C	15.332392	29.415588	1.502372
H	14.953352	29.108256	2.488007
H	16.260651	28.848548	1.342488
H	14.611241	29.088171	0.745471
C	18.926280	26.564101	4.023675
H	17.952217	26.140609	4.313640
H	19.554832	26.535463	4.922568
C	19.554172	25.773232	2.896421
C	18.881318	25.668654	1.662494
C	19.489374	24.980351	0.604443
H	18.968880	24.929023	-0.354886
C	20.737546	24.366056	0.736258
C	21.378101	24.458839	1.977509
H	22.349043	23.974753	2.112750
C	20.814430	25.151155	3.054311
C	17.533419	26.301725	1.442611
H	16.860118	26.174125	2.303116
H	17.043996	25.878704	0.555606
H	17.629637	27.385305	1.273194
C	21.372678	23.612619	-0.402602
H	20.737555	23.623033	-1.300245
H	21.559380	22.562430	-0.127810
H	22.346894	24.051474	-0.672990
C	21.597238	25.234722	4.341679
H	22.465993	24.563250	4.311175
H	20.995388	24.954668	5.216367
H	21.976764	26.253220	4.523077
C	12.083410	25.741299	3.169338
C	10.045672	26.039839	2.216067
C	8.751016	26.435270	1.864707
H	8.191737	27.202747	2.394487
C	8.176206	25.794348	0.774816
C	8.872695	24.814667	0.039766
C	10.162567	24.430299	0.373116
H	10.673279	23.676480	-0.220162
C	10.737517	25.057458	1.480982
C	10.631403	27.454430	4.259325
H	11.604199	27.679161	4.723121
H	10.011966	27.002870	5.044467
C	9.979515	28.702568	3.706800
C	10.629135	29.431916	2.691122
C	9.995857	30.552214	2.137365
H	10.497348	31.091988	1.330424
C	8.745175	30.992813	2.577880
C	8.128270	30.271043	3.606988
H	7.155999	30.603466	3.980995
C	8.716474	29.135445	4.173503
C	11.975972	29.019247	2.160183
H	11.880886	28.187558	1.444686
H	12.659406	28.677402	2.951065
H	12.455050	29.850088	1.625448
C	8.083873	32.210462	1.988165
H	8.694100	32.655650	1.189079
H	7.913968	32.979613	2.758091
H	7.098915	31.959109	1.562178
C	7.954855	28.391183	5.243448
H	7.097832	28.983765	5.591139
H	8.576334	28.165344	6.120022
H	7.559434	27.432367	4.870150
C	12.994363	23.920343	1.720330
H	12.608842	22.931265	1.985281
H	13.843774	24.122457	2.387848
C	13.402311	23.958876	0.263393
C	13.208852	22.827545	-0.562050
C	13.594601	22.890365	-1.905578
H	13.444428	22.009802	-2.536209
C	14.171466	24.037519	-2.462798
C	14.359267	25.142919	-1.627542
H	14.811153	26.051432	-2.036137
C	13.989160	25.121733	-0.276093
C	12.597950	21.552182	-0.037693
H	13.177093	21.141348	0.801453
H	12.570837	20.783317	-0.820911
H	11.567164	21.707064	0.317275
C	14.612813	24.057566	-3.902633
H	13.879063	23.560938	-4.556045
H	15.569534	23.520178	-4.025257
H	14.761166	25.083849	-4.268953
C	14.201317	26.358125	0.553605
H	14.921802	27.025451	0.067169
H	14.564496	26.146509	1.569403
H	13.261758	26.917819	0.674284
F	21.308686	31.977299	12.706842
F	22.623364	31.725390	10.388841
F	8.255008	34.097831	4.923069
F	6.938876	32.705604	6.791420
F	21.325921	31.986362	1.124715
F	22.628096	29.660445	1.371499
F	6.935731	26.104689	0.399162
F	8.248952	24.230211	-0.987843
N	17.603714	29.600991	10.578396
N	18.665043	29.410226	8.680089
N	11.980782	31.006625	5.595920
N	10.910657	29.863132	7.117155
N	17.612438	29.875308	3.502614
N	18.662207	27.969892	3.687617
N	10.908172	26.431920	3.240967
N	11.975821	24.906206	2.101129
Pt	14.801853	26.203993	6.899066

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
Au1	Au2	2.995174
Au1	Au244	2.875226
Au1	Pt481	2.677092
Au1	C5	2.065720
Au2	Au3	2.882883
Au2	Pt481	2.674480
Au2	C60	2.065069
Au3	Au4	2.992186
Au3	Pt481	2.676696
Au3	C115	2.065391
Au4	Au241	2.876379
Au4	Pt481	2.676384
Au4	C170	2.064280
C5	N234	1.365190
C5	N233	1.359929
C6	C13	1.408175
C6	C7	1.397095
C6	N233	1.393433
C7	C9	1.387089
C7	H8	1.087069
C9	C10	1.409315
C9	F225	1.336447
C10	C11	1.388704
C10	F226	1.332917
C11	C13	1.398619
C11	H12	1.087276
C13	N234	1.395282
C14	C17	1.512935
C14	N233	1.467181
C14	H15	1.098485
C14	H16	1.093807
C17	C18	1.413750
C17	C24	1.409537
C18	C25	1.508812
C18	C19	1.399185
C19	C21	1.400018
C19	H20	1.093461
C21	C29	1.506421
C21	C22	1.398025
C22	C24	1.401469
C22	H23	1.093902
C24	C33	1.503929
C25	H26	1.101369
C25	H27	1.099770
C25	H28	1.098126
C29	H32	1.103486
C29	H30	1.101404
C29	H31	1.099894
C33	H36	1.099722
C33	H34	1.099587
C33	H35	1.095521
C37	C40	1.512949
C37	N234	1.469332
C37	H38	1.101070
C37	H39	1.096942
C40	C41	1.414115
C40	C47	1.410122
C41	C48	1.509461
C41	C42	1.399321
C42	C44	1.399455
C42	H43	1.093436
C44	C52	1.505971
C44	C45	1.397698
C45	C47	1.400622
C45	H46	1.092584
C47	C56	1.505739
C48	H49	1.102620
C48	H50	1.098497
C48	H51	1.097692
C52	H53	1.101998
C52	H55	1.101542
C52	H54	1.099615
C56	H58	1.101138
C56	H59	1.099929
C56	H57	1.098041
C60	N236	1.365158
C60	N235	1.360136
C61	C68	1.408514
C61	C62	1.396862
C61	N235	1.393154
C62	C64	1.386571
C62	H63	1.086770
C64	C65	1.408963
C64	F227	1.336656
C65	C66	1.388881
C65	F228	1.332763
C66	C68	1.398593
C66	H67	1.087413
C68	N236	1.395772
C69	C72	1.513267
C69	N235	1.467737
C69	H70	1.098928
C69	H71	1.094100
C72	C73	1.411880
C72	C79	1.411425
C73	C80	1.504044
C73	C74	1.398958
C74	C76	1.400358
C74	H75	1.094165
C76	C84	1.506202
C76	C77	1.397462
C77	C79	1.401452
C77	H78	1.093140
C79	C88	1.508288
C80	H82	1.100158
C80	H81	1.099379
C80	H83	1.095850
C84	H85	1.103055
C84	H87	1.102119
C84	H86	1.099565
C88	H91	1.101151
C88	H89	1.099316
C88	H90	1.097976
C92	C95	1.512727
C92	N236	1.469555
C92	H93	1.100955
C92	H94	1.097321
C95	C96	1.414383
C95	C102	1.409111
C96	C103	1.509485
C96	C97	1.398775
C97	C99	1.400175
C97	H98	1.093471
C99	C107	1.505904
C99	C100	1.397281
C100	C102	1.400987
C100	H101	1.092694
C102	C111	1.505395
C103	H106	1.102229
C103	H104	1.098423
C103	H105	1.097948
C107	H110	1.102176
C107	H109	1.101481
C107	H108	1.099588
C111	H113	1.101196
C111	H114	1.099815
C111	H112	1.098023
C115	N238	1.364999
C115	N237	1.360148
C116	C123	1.408343
C116	C117	1.397224
C116	N237	1.393636
C117	C119	1.387220
C117	H118	1.087061
C119	C120	1.409302
C119	F229	1.336481
C120	C121	1.388660
C120	F230	1.332848
C121	C123	1.398444
C121	H122	1.087311
C123	N238	1.394891
C124	C127	1.512555
C124	N237	1.467676
C124	H126	1.098590
C124	H125	1.093701
C127	C128	1.413537
C127	C134	1.409570
C128	C135	1.508487
C128	C129	1.399022
C129	C131	1.399932
C129	H130	1.093451
C131	C139	1.506285
C131	C132	1.398114
C132	C134	1.401452
C132	H133	1.093889
C134	C143	1.504106
C135	H137	1.101248
C135	H138	1.099751
C135	H136	1.098021
C139	H140	1.104158
C139	H142	1.101066
C139	H141	1.099684
C143	H144	1.099916
C143	H145	1.099600
C143	H146	1.095833
C147	C150	1.513530
C147	N238	1.468664
C147	H148	1.100936
C147	H149	1.097032
C150	C157	1.414287
C150	C151	1.409130
C151	C158	1.505336
C151	C152	1.401220
C152	C154	1.397325
C152	H153	1.092595
C154	C162	1.506007
C154	C155	1.399991
C155	C157	1.398534
C155	H156	1.093315
C157	C166	1.508785
C158	H161	1.101086
C158	H159	1.099949
C158	H160	1.097866
C162	H165	1.102182
C162	H164	1.101529
C162	H163	1.099653
C166	H169	1.101631
C166	H167	1.098430
C166	H168	1.098350
C170	N239	1.364989
C170	N240	1.360129
C171	C178	1.408500
C171	C172	1.398525
C171	N239	1.395654
C172	C174	1.388864
C172	H173	1.087405
C174	C175	1.408954
C174	F231	1.332725
C175	C176	1.386597
C175	F232	1.336617
C176	C178	1.396854
C176	H177	1.086730
C178	N240	1.393215
C179	C182	1.512817
C179	N239	1.469305
C179	H180	1.100943
C179	H181	1.097309
C182	C189	1.414329
C182	C183	1.409180
C183	C190	1.505414
C183	C184	1.400999
C184	C186	1.397299
C184	H185	1.092710
C186	C194	1.505914
C186	C187	1.400135
C187	C189	1.398760
C187	H188	1.093474
C189	C198	1.509491
C190	H191	1.101036
C190	H192	1.099931
C190	H193	1.098019
C194	H197	1.102194
C194	H196	1.101465
C194	H195	1.099595
C198	H201	1.102419
C198	H199	1.098450
C198	H200	1.097892
C202	C205	1.513374
C202	N240	1.467824
C202	H204	1.098989
C202	H203	1.094087
C205	C206	1.413680
C205	C212	1.409866
C206	C213	1.508292
C206	C207	1.399211
C207	C209	1.399722
C207	H208	1.093454
C209	C217	1.506092
C209	C210	1.398142
C210	C212	1.401369
C210	H211	1.093873
C212	C221	1.503980
C213	H216	1.101146
C213	H214	1.099208
C213	H215	1.097954
C217	H219	1.104135
C217	H218	1.100904
C217	H220	1.099752
C221	H224	1.100046
C221	H223	1.099306
C221	H222	1.095778
Au241	Au242	3.000454
Au241	Pt481	2.675970
Au241	C245	2.065498
Au242	Au243	2.876351
Au242	Pt481	2.676411
Au242	C300	2.065059
Au243	Au244	2.998304
Au243	Pt481	2.675811
Au243	C355	2.064711
Au244	Pt481	2.675410
Au244	C410	2.064740
C245	N474	1.365246
C245	N473	1.360079
C246	C253	1.408069
C246	C247	1.397095
C246	N473	1.393589
C247	C249	1.387152
C247	H248	1.087050
C249	C250	1.409369
C249	F465	1.336439
C250	C251	1.388725
C250	F466	1.332823
C251	C253	1.398445
C251	H252	1.087373
C253	N474	1.395199
C254	C257	1.512964
C254	N473	1.467491
C254	H255	1.098530
C254	H256	1.093784
C257	C258	1.413674
C257	C264	1.409612
C258	C265	1.508672
C258	C259	1.399185
C259	C261	1.399797
C259	H260	1.093447
C261	C269	1.506220
C261	C262	1.398109
C262	C264	1.401477
C262	H263	1.093917
C264	C273	1.503819
C265	H266	1.101208
C265	H267	1.099810
C265	H268	1.098156
C269	H270	1.104211
C269	H272	1.100992
C269	H271	1.099735
C273	H276	1.099754
C273	H274	1.099480
C273	H275	1.095436
C277	C280	1.513444
C277	N474	1.469226
C277	H278	1.101096
C277	H279	1.097324
C280	C281	1.414300
C280	C287	1.409276
C281	C288	1.508967
C281	C282	1.398737
C282	C284	1.399914
C282	H283	1.093327
C284	C292	1.505991
C284	C285	1.397337
C285	C287	1.401061
C285	H286	1.092585
C287	C296	1.505384
C288	H289	1.101895
C288	H290	1.098481
C288	H291	1.098304
C292	H293	1.102126
C292	H295	1.101540
C292	H294	1.099645
C296	H298	1.100989
C296	H299	1.100014
C296	H297	1.097895
C300	N476	1.365083
C300	N475	1.360254
C301	C308	1.408512
C301	C302	1.396879
C301	N475	1.393217
C302	C304	1.386610
C302	H303	1.086761
C304	C305	1.408946
C304	F467	1.336660
C305	C306	1.388881
C305	F468	1.332752
C306	C308	1.398518
C306	H307	1.087416
C308	N476	1.395649
C309	C312	1.513309
C309	N475	1.467899
C309	H310	1.099070
C309	H311	1.094072
C312	C313	1.411966
C312	C319	1.411486
C313	C320	1.503996
C313	C314	1.399013
C314	C316	1.400393
C314	H315	1.094164
C316	C324	1.506189
C316	C317	1.397410
C317	C319	1.401482
C317	H318	1.093136
C319	C328	1.508264
C320	H322	1.100201
C320	H321	1.099358
C320	H323	1.095840
C324	H325	1.103084
C324	H327	1.102066
C324	H326	1.099576
C328	H331	1.101151
C328	H329	1.099188
C328	H330	1.097942
C332	C335	1.512810
C332	N476	1.469324
C332	H333	1.100907
C332	H334	1.097341
C335	C336	1.414386
C335	C342	1.409160
C336	C343	1.509625
C336	C337	1.398797
C337	C339	1.400155
C337	H338	1.093473
C339	C347	1.505926
C339	C340	1.397288
C340	C342	1.400972
C340	H341	1.092717
C342	C351	1.505344
C343	H346	1.102367
C343	H344	1.098449
C343	H345	1.098018
C347	H350	1.102204
C347	H349	1.101436
C347	H348	1.099597
C351	H353	1.101177
C351	H354	1.099782
C351	H352	1.098044
C355	N478	1.365306
C355	N477	1.359987
C356	C363	1.408116
C356	C357	1.397075
C356	N477	1.393504
C357	C359	1.387137
C357	H358	1.087070
C359	C360	1.409377
C359	F469	1.336413
C360	C361	1.388758
C360	F470	1.332853
C361	C363	1.398483
C361	H362	1.087345
C363	N478	1.395207
C364	C367	1.512935
C364	N477	1.467489
C364	H366	1.098559
C364	H365	1.093784
C367	C368	1.413717
C367	C374	1.409631
C368	C375	1.508850
C368	C369	1.399166
C369	C371	1.399820
C369	H370	1.093437
C371	C379	1.506237
C371	C372	1.398069
C372	C374	1.401472
C372	H373	1.093917
C374	C383	1.503927
C375	H377	1.101377
C375	H378	1.099795
C375	H376	1.098058
C379	H380	1.104204
C379	H382	1.101009
C379	H381	1.099726
C383	H384	1.099818
C383	H385	1.099437
C383	H386	1.095518
C387	C390	1.513415
C387	N478	1.469326
C387	H388	1.101010
C387	H389	1.097227
C390	C397	1.414270
C390	C391	1.409342
C391	C398	1.505310
C391	C392	1.401059
C392	C394	1.397379
C392	H393	1.092639
C394	C402	1.506009
C394	C395	1.399866
C395	C397	1.398760
C395	H396	1.093324
C397	C406	1.509002
C398	H401	1.100957
C398	H399	1.100039
C398	H400	1.097843
C402	H405	1.102180
C402	H404	1.101483
C402	H403	1.099660
C406	H409	1.101945
C406	H407	1.098426
C406	H408	1.098059
C410	N479	1.365017
C410	N480	1.360157
C411	C418	1.408571
C411	C412	1.398554
C411	N479	1.395727
C412	C414	1.388902
C412	H413	1.087419
C414	C415	1.408961
C414	F471	1.332744
C415	C416	1.386590
C415	F472	1.336647
C416	C418	1.396876
C416	H417	1.086761
C418	N480	1.393146
C419	C422	1.512643
C419	N479	1.469415
C419	H420	1.100883
C419	H421	1.097295
C422	C429	1.414379
C422	C423	1.409098
C423	C430	1.505378
C423	C424	1.400984
C424	C426	1.397278
C424	H425	1.092704
C426	C434	1.505906
C426	C427	1.400210
C427	C429	1.398752
C427	H428	1.093479
C429	C438	1.509560
C430	H431	1.101219
C430	H432	1.099743
C430	H433	1.098068
C434	H437	1.102173
C434	H436	1.101475
C434	H435	1.099594
C438	H441	1.102287
C438	H439	1.098422
C438	H440	1.098008
C442	C445	1.513464
C442	N480	1.467774
C442	H444	1.099058
C442	H443	1.094121
C445	C446	1.413751
C445	C452	1.409849
C446	C453	1.508212
C446	C447	1.399220
C447	C449	1.399725
C447	H448	1.093453
C449	C457	1.506092
C449	C450	1.398153
C450	C452	1.401372
C450	H451	1.093868
C452	C461	1.504019
C453	H456	1.101141
C453	H454	1.099253
C453	H455	1.097870
C457	H459	1.104146
C457	H458	1.100898
C457	H460	1.099753
C461	H464	1.100269
C461	H463	1.099330
C461	H462	1.095921

Solvation input


CPCM Dielectric	-0.22280470Eh
Parameters:
Epsilon	36.6000
Refrac	1.3440
Epsilon function type	CPCM
Radii (Å):
Au	1.9920
C	2.0400
H	1.3200
F	1.7640
N	1.8600
Pt	2.0640

Total SCF energy

	Value	Units
Total Energy	-187278.70070548	Eh
Nuclear Repulsion	220650.00397545	Eh
Electronic Energy	-407928.70468093	Eh
One Electron Energy	-695029.29200471	Eh
Two Electron Energy	287100.58732377	Eh
Potential Energy	-395679.95356670	Eh
Kinetic Energy	208401.25286121	Eh
Virial Ratio	1.89864479
Dispersion correction	-1.454296315	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-5.38865	5.33701	-0.05164
y	-1.73252	1.71147	-0.02105
z	-0.20637	0.21667	0.01030
μ [Debye]			0.14414

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	Transition dipole moment
Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	x	y	z	Total
GS	Singlet	-6882.463000	0.00	0	0.0000
1	singlet	-6882.356764	2.89	23316	428.893	8.26E-04	1.50E-02	-4.15E-02	9.86E-02	1.08E-01
2	singlet	-6882.356192	2.91	23442	426.597	3.66E-04	-6.27E-03	7.14E-02	-3.02E-03	7.17E-02
3	singlet	-6882.351152	3.04	24548	407.371	1.16E-01	1.19E-03	-1.14	-5.06E-01	1.24
4	singlet	-6882.350655	3.06	24657	405.571	1.13E-01	-1.03E-02	-4.90E-01	1.12	1.23
5	singlet	-6882.337196	3.42	27611	362.181	5.65E-02	1.03E-03	3.60E-01	-7.37E-01	8.21E-01
6	singlet	-6882.336837	3.43	27689	361.152	4.49E-02	-6.53E-03	6.56E-01	3.21E-01	7.31E-01
7	singlet	-6882.334542	3.50	28193	354.698	7.42E-02	-9.31E-01	-1.15E-02	4.83E-03	9.31E-01
8	singlet	-6882.331820	3.57	28791	347.337	3.07E-01	-9.66E-03	1.38	-1.26	1.87
9	singlet	-6882.331771	3.57	28801	347.209	3.06E-01	-3.37E-03	1.25	1.38	1.87
10	singlet	-6882.330750	3.60	29026	344.527	2.97E-04	1.17E-02	-2.33E-03	-5.68E-02	5.80E-02
11	singlet	-6882.327994	3.67	29630	337.495	9.34E-05	1.85E-02	2.63E-02	-4.49E-04	3.22E-02
12	singlet	-6882.327648	3.68	29706	336.633	1.09E-05	1.02E-02	4.89E-04	4.02E-03	1.09E-02
13	singlet	-6882.324715	3.76	30350	329.492	5.37E-03	-2.99E-02	2.39E-01	1.53E-02	2.41E-01
14	singlet	-6882.324683	3.76	30357	329.416	1.59E-02	-1.29E-03	-5.97E-02	4.11E-01	4.15E-01
15	singlet	-6882.323500	3.80	30617	326.622	1.99E-01	-6.84E-02	-1.45	-1.24E-01	1.46
16	singlet	-6882.323056	3.81	30714	325.587	1.80E-01	2.43E-02	8.28E-02	-1.38	1.39
17	singlet	-6882.322241	3.83	30893	323.702	5.46E-02	-7.61E-01	-5.15E-02	2.15E-02	7.63E-01
18	singlet	-6882.321924	3.84	30963	322.973	4.95E-01	2.29	-6.69E-02	3.98E-02	2.29
19	singlet	-6882.319870	3.89	31413	318.338	1.87E-04	-2.85E-02	-3.16E-02	1.22E-02	4.43E-02
20	singlet	-6882.318616	3.93	31689	315.573	4.06E-05	1.57E-02	-2.00E-04	-1.31E-02	2.04E-02
21	singlet	-6882.317099	3.97	32021	312.294	7.01E-02	-8.49E-01	-3.95E-03	1.06E-02	8.49E-01
22	singlet	-6882.316773	3.98	32093	311.596	2.37E-03	-1.53E-01	-1.11E-03	2.74E-02	1.55E-01
23	singlet	-6882.316396	3.99	32176	310.796	1.91E-02	4.42E-01	7.30E-03	-8.00E-05	4.42E-01
24	singlet	-6882.313581	4.07	32794	304.940	8.47E-03	4.30E-03	2.65E-01	1.20E-01	2.91E-01
25	singlet	-6882.313520	4.07	32807	304.816	8.18E-03	-1.47E-02	-1.15E-01	2.62E-01	2.86E-01
26	singlet	-6882.309730	4.17	33639	297.278	5.23E-02	7.15E-01	1.83E-02	-1.16E-02	7.15E-01
27	singlet	-6882.300792	4.41	35600	280.898	2.37E-03	1.47E-01	-3.70E-03	6.62E-03	1.48E-01
28	singlet	-6882.299576	4.45	35867	278.808	5.34E-02	6.99E-01	1.66E-02	-2.72E-02	7.00E-01
29	singlet	-6882.298172	4.49	36176	276.433	1.24E-04	-2.83E-02	1.65E-02	7.13E-03	3.36E-02
30	singlet	-6882.297822	4.49	36252	275.848	2.01E-03	9.91E-03	1.01E-01	-8.91E-02	1.35E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 2.89Osc. strength : 8.26E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1240a	-5.7842	1242a	-0.9025	1.89
1241a	-5.7688	1242a	-0.9025	1.02
1241a	-5.7688	1243a	-0.8640	90.54
1241a	-5.7688	1251a	0.0764	2.71

2 singlet∆E (eV): 2.91Osc. strength : 3.66E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1240a	-5.7842	1243a	-0.8640	90.6
1240a	-5.7842	1251a	0.0764	2.71
1241a	-5.7688	1242a	-0.9025	2.69

3 singlet∆E (eV): 3.04Osc. strength : 1.16E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1240a	-5.7842	1243a	-0.8640	2.99
1240a	-5.7842	1244a	-0.3782	1.25
1241a	-5.7688	1242a	-0.9025	86.42
1241a	-5.7688	1253a	0.3449	3.46

4 singlet∆E (eV): 3.06Osc. strength : 1.13E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1240a	-5.7842	1242a	-0.9025	87.85
1240a	-5.7842	1253a	0.3449	3.49
1241a	-5.7688	1243a	-0.8640	2.2
1241a	-5.7688	1244a	-0.3782	1.48

5 singlet∆E (eV): 3.42Osc. strength : 5.65E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1236a	-6.8794	1243a	-0.8640	20.16
1236a	-6.8794	1251a	0.0764	1.11
1237a	-6.8786	1243a	-0.8640	4.08
1241a	-5.7688	1244a	-0.3782	60.91
1241a	-5.7688	1250a	0.0280	5.43

6 singlet∆E (eV): 3.43Osc. strength : 4.49E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1235a	-6.8805	1243a	-0.8640	16.07
1236a	-6.8794	1243a	-0.8640	3.96
1237a	-6.8786	1243a	-0.8640	8.16
1240a	-5.7842	1244a	-0.3782	57.73
1240a	-5.7842	1250a	0.0280	5.21

7 singlet∆E (eV): 3.50Osc. strength : 7.42E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1178a	-8.8251	1243a	-0.8640	1.5
1239a	-6.8289	1243a	-0.8640	86.64
1239a	-6.8289	1251a	0.0764	4

8 singlet∆E (eV): 3.57Osc. strength : 3.07E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1235a	-6.8805	1243a	-0.8640	10.16
1236a	-6.8794	1243a	-0.8640	28.03
1236a	-6.8794	1251a	0.0764	1.16
1237a	-6.8786	1243a	-0.8640	17.77
1240a	-5.7842	1242a	-0.9025	1.76
1240a	-5.7842	1244a	-0.3782	3.25
1240a	-5.7842	1247a	-0.3299	3.11
1241a	-5.7688	1244a	-0.3782	19.12
1241a	-5.7688	1247a	-0.3299	2.85
1241a	-5.7688	1250a	0.0280	1.09

9 singlet∆E (eV): 3.57Osc. strength : 3.06E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1235a	-6.8805	1243a	-0.8640	20.63
1236a	-6.8794	1243a	-0.8640	25.76
1236a	-6.8794	1251a	0.0764	1.09
1237a	-6.8786	1243a	-0.8640	6.95
1240a	-5.7842	1244a	-0.3782	22.28
1240a	-5.7842	1247a	-0.3299	2.14
1240a	-5.7842	1250a	0.0280	1.29
1241a	-5.7688	1242a	-0.9025	1.65
1241a	-5.7688	1244a	-0.3782	3.04
1241a	-5.7688	1247a	-0.3299	3.4

10 singlet∆E (eV): 3.60Osc. strength : 2.97E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1194a	-8.0126	1243a	-0.8640	3.07
1235a	-6.8805	1243a	-0.8640	12.8
1237a	-6.8786	1243a	-0.8640	20.94
1238a	-6.8676	1243a	-0.8640	50.63
1238a	-6.8676	1251a	0.0764	2.14

11 singlet∆E (eV): 3.67Osc. strength : 9.34E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1183a	-8.2909	1243a	-0.8640	2.81
1235a	-6.8805	1243a	-0.8640	14.05
1236a	-6.8794	1243a	-0.8640	2
1237a	-6.8786	1243a	-0.8640	16.08
1238a	-6.8676	1243a	-0.8640	21.83
1238a	-6.8676	1251a	0.0764	1.07
1239a	-6.8289	1242a	-0.9025	27.61
1239a	-6.8289	1253a	0.3449	2.01
1240a	-5.7842	1246a	-0.3584	1.49
1241a	-5.7688	1245a	-0.3596	1.91

12 singlet∆E (eV): 3.68Osc. strength : 1.09E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1235a	-6.8805	1243a	-0.8640	8.33
1236a	-6.8794	1243a	-0.8640	1.16
1237a	-6.8786	1243a	-0.8640	9.53
1238a	-6.8676	1243a	-0.8640	12.45
1239a	-6.8289	1242a	-0.9025	53.57
1239a	-6.8289	1253a	0.3449	3.86
1241a	-5.7688	1245a	-0.3596	1.11

13 singlet∆E (eV): 3.76Osc. strength : 5.37E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1205a	-7.7381	1242a	-0.9025	1.12
1235a	-6.8805	1242a	-0.9025	2.13
1236a	-6.8794	1242a	-0.9025	56.72
1236a	-6.8794	1253a	0.3449	4.1
1237a	-6.8786	1242a	-0.9025	12.84
1241a	-5.7688	1247a	-0.3299	9.52
1241a	-5.7688	1252a	0.2824	1.91

14 singlet∆E (eV): 3.76Osc. strength : 1.59E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1206a	-7.7364	1242a	-0.9025	1.17
1235a	-6.8805	1242a	-0.9025	43.71
1235a	-6.8805	1253a	0.3449	3.14
1236a	-6.8794	1242a	-0.9025	11.8
1236a	-6.8794	1244a	-0.3782	1.25
1237a	-6.8786	1242a	-0.9025	21.81
1237a	-6.8786	1253a	0.3449	1.56
1240a	-5.7842	1247a	-0.3299	4.96
1240a	-5.7842	1252a	0.2824	1.01

15 singlet∆E (eV): 3.80Osc. strength : 1.99E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1235a	-6.8805	1243a	-0.8640	2.75
1236a	-6.8794	1242a	-0.9025	9.71
1237a	-6.8786	1242a	-0.9025	1.3
1237a	-6.8786	1243a	-0.8640	1.88
1240a	-5.7842	1244a	-0.3782	1.29
1241a	-5.7688	1247a	-0.3299	59.58
1241a	-5.7688	1252a	0.2824	11.35
1241a	-5.7688	1269a	0.8466	2.34

16 singlet∆E (eV): 3.81Osc. strength : 1.80E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1235a	-6.8805	1242a	-0.9025	3.29
1236a	-6.8794	1243a	-0.8640	4.48
1237a	-6.8786	1242a	-0.9025	1.56
1240a	-5.7842	1247a	-0.3299	65.29
1240a	-5.7842	1252a	0.2824	12.46
1240a	-5.7842	1269a	0.8466	2.54
1241a	-5.7688	1244a	-0.3782	1.1

17 singlet∆E (eV): 3.83Osc. strength : 5.46E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1194a	-8.0126	1242a	-0.9025	1.81
1238a	-6.8676	1242a	-0.9025	10.04
1238a	-6.8676	1244a	-0.3782	1.08
1240a	-5.7842	1245a	-0.3596	5.94
1240a	-5.7842	1246a	-0.3584	20.04
1241a	-5.7688	1245a	-0.3596	34.59
1241a	-5.7688	1246a	-0.3584	8.85

18 singlet∆E (eV): 3.84Osc. strength : 4.95E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1183a	-8.2909	1242a	-0.9025	2.4
1235a	-6.8805	1242a	-0.9025	13.28
1236a	-6.8794	1242a	-0.9025	1.86
1237a	-6.8786	1242a	-0.9025	16.51
1238a	-6.8676	1242a	-0.9025	17.08
1240a	-5.7842	1245a	-0.3596	14.5
1241a	-5.7688	1246a	-0.3584	18.26

19 singlet∆E (eV): 3.89Osc. strength : 1.87E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1178a	-8.8251	1242a	-0.9025	1.02
1239a	-6.8289	1242a	-0.9025	5.75
1240a	-5.7842	1245a	-0.3596	6.6
1240a	-5.7842	1246a	-0.3584	39.92
1241a	-5.7688	1245a	-0.3596	28.86
1241a	-5.7688	1246a	-0.3584	2.65

20 singlet∆E (eV): 3.93Osc. strength : 4.06E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1238a	-6.8676	1243a	-0.8640	1.07
1239a	-6.8289	1244a	-0.3782	18.14
1239a	-6.8289	1250a	0.0280	1.72
1240a	-5.7842	1245a	-0.3596	27.63
1240a	-5.7842	1246a	-0.3584	2.66
1241a	-5.7688	1245a	-0.3596	4.23
1241a	-5.7688	1246a	-0.3584	29.56

21 singlet∆E (eV): 3.97Osc. strength : 7.01E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1238a	-6.8676	1242a	-0.9025	29.9
1238a	-6.8676	1244a	-0.3782	13.34
1238a	-6.8676	1253a	0.3449	1.83
1239a	-6.8289	1244a	-0.3782	2.81
1240a	-5.7842	1245a	-0.3596	5
1240a	-5.7842	1246a	-0.3584	11.84
1241a	-5.7688	1245a	-0.3596	10.13
1241a	-5.7688	1246a	-0.3584	7.3

22 singlet∆E (eV): 3.98Osc. strength : 2.37E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1238a	-6.8676	1242a	-0.9025	1.39
1239a	-6.8289	1244a	-0.3782	59.55
1239a	-6.8289	1250a	0.0280	7.22
1239a	-6.8289	1264a	0.7372	1.33
1240a	-5.7842	1245a	-0.3596	9.45
1240a	-5.7842	1246a	-0.3584	3.36
1241a	-5.7688	1246a	-0.3584	6.41

23 singlet∆E (eV): 3.99Osc. strength : 1.91E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1235a	-6.8805	1242a	-0.9025	15.95
1235a	-6.8805	1244a	-0.3782	5.1
1236a	-6.8794	1242a	-0.9025	1.64
1237a	-6.8786	1242a	-0.9025	23.53
1237a	-6.8786	1244a	-0.3782	7.26
1237a	-6.8786	1253a	0.3449	1.34
1238a	-6.8676	1242a	-0.9025	13.62
1240a	-5.7842	1245a	-0.3596	10.35
1241a	-5.7688	1246a	-0.3584	6.28

24 singlet∆E (eV): 4.07Osc. strength : 8.47E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1206a	-7.7364	1244a	-0.3782	1.55
1235a	-6.8805	1244a	-0.3782	44.98
1235a	-6.8805	1250a	0.0280	5.48
1236a	-6.8794	1242a	-0.9025	1.47
1236a	-6.8794	1244a	-0.3782	4.55
1237a	-6.8786	1244a	-0.3782	26.17
1237a	-6.8786	1250a	0.0280	3.17

25 singlet∆E (eV): 4.07Osc. strength : 8.18E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1205a	-7.7381	1244a	-0.3782	1.6
1236a	-6.8794	1244a	-0.3782	67.59
1236a	-6.8794	1250a	0.0280	8.2
1236a	-6.8794	1264a	0.7372	1.49
1237a	-6.8786	1244a	-0.3782	7.74

26 singlet∆E (eV): 4.17Osc. strength : 5.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1194a	-8.0126	1244a	-0.3782	2.58
1235a	-6.8805	1242a	-0.9025	1.41
1235a	-6.8805	1244a	-0.3782	10
1235a	-6.8805	1250a	0.0280	1.24
1237a	-6.8786	1242a	-0.9025	1.6
1237a	-6.8786	1244a	-0.3782	16.18
1237a	-6.8786	1250a	0.0280	2.01
1238a	-6.8676	1242a	-0.9025	2.75
1238a	-6.8676	1244a	-0.3782	34.35
1238a	-6.8676	1250a	0.0280	4.32

27 singlet∆E (eV): 4.41Osc. strength : 2.37E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1194a	-8.0126	1243a	-0.8640	2.28
1240a	-5.7842	1248a	-0.0626	23.15
1240a	-5.7842	1297a	1.5569	1.26
1241a	-5.7688	1249a	-0.0619	54.73
1241a	-5.7688	1296a	1.5497	2.36

28 singlet∆E (eV): 4.45Osc. strength : 5.34E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1240a	-5.7842	1245a	-0.3596	1.05
1240a	-5.7842	1248a	-0.0626	54.93
1240a	-5.7842	1297a	1.5569	1.59
1240a	-5.7842	1302a	1.7979	1.11
1241a	-5.7688	1248a	-0.0626	2.47
1241a	-5.7688	1249a	-0.0619	24.77

29 singlet∆E (eV): 4.49Osc. strength : 1.24E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1235a	-6.8805	1247a	-0.3299	1.31
1237a	-6.8786	1247a	-0.3299	2.27
1238a	-6.8676	1247a	-0.3299	4.84
1240a	-5.7842	1249a	-0.0619	27.64
1241a	-5.7688	1248a	-0.0626	42.5
1241a	-5.7688	1297a	1.5569	1.56

30 singlet∆E (eV): 4.49Osc. strength : 2.01E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1198a	-7.8320	1243a	-0.8640	1.25
1199a	-7.8288	1242a	-0.9025	1.01
1206a	-7.7364	1242a	-0.9025	1.42
1225a	-7.4896	1242a	-0.9025	1.21
1227a	-7.4671	1243a	-0.8640	1.09
1238a	-6.8676	1245a	-0.3596	1.65
1240a	-5.7842	1252a	0.2824	1.4
1241a	-5.7688	1244a	-0.3782	4.39
1241a	-5.7688	1250a	0.0280	56.13
1241a	-5.7688	1251a	0.0764	6.63

TRIPLET

1 triplet∆E (eV): 2.64Osc. strength : 8.26E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1241a	-5.7688	1243a	-0.8640	92.62
1241a	-5.7688	1251a	0.0764	3.39

2 triplet∆E (eV): 2.65Osc. strength : 3.66E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1240a	-5.7842	1243a	-0.8640	92.92
1240a	-5.7842	1251a	0.0764	3.38

3 triplet∆E (eV): 2.85Osc. strength : 1.16E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1241a	-5.7688	1242a	-0.9025	89.83
1241a	-5.7688	1253a	0.3449	4.32

4 triplet∆E (eV): 2.86Osc. strength : 1.13E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1240a	-5.7842	1242a	-0.9025	90.12
1240a	-5.7842	1253a	0.3449	4.33

5 triplet∆E (eV): 3.11Osc. strength : 5.65E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1239a	-6.8289	1243a	-0.8640	86.66
1239a	-6.8289	1251a	0.0764	5.04

6 triplet∆E (eV): 3.23Osc. strength : 4.49E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1241a	-5.7688	1244a	-0.3782	82.86
1241a	-5.7688	1250a	0.0280	8.59
1241a	-5.7688	1264a	0.7372	1.43

7 triplet∆E (eV): 3.24Osc. strength : 7.42E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1240a	-5.7842	1244a	-0.3782	81.96
1240a	-5.7842	1250a	0.0280	8.52
1240a	-5.7842	1264a	0.7372	1.45

8 triplet∆E (eV): 3.32Osc. strength : 3.07E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1235a	-6.8805	1243a	-0.8640	39.35
1235a	-6.8805	1251a	0.0764	2.08
1236a	-6.8794	1243a	-0.8640	5.43
1237a	-6.8786	1243a	-0.8640	37.05
1237a	-6.8786	1251a	0.0764	1.95
1240a	-5.7842	1244a	-0.3782	1.07
1241a	-5.7688	1247a	-0.3299	1.18

9 triplet∆E (eV): 3.32Osc. strength : 3.06E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1205a	-7.7381	1243a	-0.8640	1.01
1235a	-6.8805	1243a	-0.8640	9.34
1236a	-6.8794	1243a	-0.8640	73.17
1236a	-6.8794	1251a	0.0764	3.85
1240a	-5.7842	1247a	-0.3299	1.06

10 triplet∆E (eV): 3.51Osc. strength : 2.97E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1238a	-6.8676	1243a	-0.8640	1.5
1239a	-6.8289	1242a	-0.9025	69.97
1239a	-6.8289	1253a	0.3449	5.18
1240a	-5.7842	1246a	-0.3584	3.76
1241a	-5.7688	1245a	-0.3596	4.99
1241a	-5.7688	1246a	-0.3584	1.3

11 triplet∆E (eV): 3.52Osc. strength : 9.34E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1194a	-8.0126	1243a	-0.8640	1.93
1235a	-6.8805	1243a	-0.8640	11.46
1237a	-6.8786	1243a	-0.8640	18.93
1238a	-6.8676	1243a	-0.8640	49.46
1238a	-6.8676	1251a	0.0764	2.12
1239a	-6.8289	1242a	-0.9025	2.6
1241a	-5.7688	1246a	-0.3584	1.01

12 triplet∆E (eV): 3.59Osc. strength : 1.09E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1194a	-8.0126	1242a	-0.9025	3.4
1235a	-6.8805	1242a	-0.9025	5.8
1237a	-6.8786	1242a	-0.9025	10.5
1238a	-6.8676	1242a	-0.9025	32.5
1238a	-6.8676	1253a	0.3449	2.54
1240a	-5.7842	1245a	-0.3596	4.12
1240a	-5.7842	1246a	-0.3584	8.77
1241a	-5.7688	1245a	-0.3596	11.14
1241a	-5.7688	1246a	-0.3584	5.26

13 triplet∆E (eV): 3.59Osc. strength : 5.37E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1183a	-8.2909	1243a	-0.8640	2.6
1197a	-7.8409	1243a	-0.8640	1.51
1235a	-6.8805	1243a	-0.8640	21.54
1236a	-6.8794	1243a	-0.8640	3.06
1237a	-6.8786	1243a	-0.8640	25.21
1237a	-6.8786	1251a	0.0764	1.06
1238a	-6.8676	1243a	-0.8640	32.7
1238a	-6.8676	1251a	0.0764	1.34

14 triplet∆E (eV): 3.61Osc. strength : 1.59E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1236a	-6.8794	1242a	-0.9025	42.89
1236a	-6.8794	1253a	0.3449	3.08
1237a	-6.8786	1242a	-0.9025	13.05
1238a	-6.8676	1242a	-0.9025	1.29
1241a	-5.7688	1247a	-0.3299	19.05
1241a	-5.7688	1252a	0.2824	2.93

15 triplet∆E (eV): 3.61Osc. strength : 1.99E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1235a	-6.8805	1242a	-0.9025	39.7
1235a	-6.8805	1253a	0.3449	2.86
1236a	-6.8794	1242a	-0.9025	9.22
1237a	-6.8786	1242a	-0.9025	17.84
1237a	-6.8786	1253a	0.3449	1.3
1240a	-5.7842	1247a	-0.3299	12.93
1240a	-5.7842	1252a	0.2824	1.9

16 triplet∆E (eV): 3.62Osc. strength : 1.80E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1183a	-8.2909	1242a	-0.9025	1.77
1235a	-6.8805	1242a	-0.9025	12.43
1236a	-6.8794	1242a	-0.9025	7.15
1237a	-6.8786	1242a	-0.9025	12.11
1237a	-6.8786	1244a	-0.3782	1.26
1238a	-6.8676	1242a	-0.9025	12.69
1238a	-6.8676	1244a	-0.3782	2.56
1240a	-5.7842	1245a	-0.3596	8.83
1240a	-5.7842	1246a	-0.3584	5.04
1241a	-5.7688	1245a	-0.3596	5.65

17 triplet∆E (eV): 3.66Osc. strength : 5.46E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1236a	-6.8794	1242a	-0.9025	18.76
1236a	-6.8794	1253a	0.3449	1.61
1237a	-6.8786	1242a	-0.9025	5.28
1240a	-5.7842	1244a	-0.3782	1.01
1241a	-5.7688	1247a	-0.3299	50.83
1241a	-5.7688	1252a	0.2824	8.9
1241a	-5.7688	1269a	0.8466	2.09

18 triplet∆E (eV): 3.67Osc. strength : 4.95E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1235a	-6.8805	1242a	-0.9025	8.54
1236a	-6.8794	1242a	-0.9025	2.18
1236a	-6.8794	1243a	-0.8640	1.63
1237a	-6.8786	1242a	-0.9025	5.08
1240a	-5.7842	1247a	-0.3299	57.45
1240a	-5.7842	1252a	0.2824	9.96
1240a	-5.7842	1269a	0.8466	2.35

19 triplet∆E (eV): 3.67Osc. strength : 1.87E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1235a	-6.8805	1242a	-0.9025	4.31
1237a	-6.8786	1242a	-0.9025	5.75
1238a	-6.8676	1242a	-0.9025	18.83
1238a	-6.8676	1253a	0.3449	1.15
1239a	-6.8289	1247a	-0.3299	2.38
1240a	-5.7842	1245a	-0.3596	7.41
1240a	-5.7842	1246a	-0.3584	7.8
1241a	-5.7688	1245a	-0.3596	18.99
1241a	-5.7688	1246a	-0.3584	10.84

20 triplet∆E (eV): 3.71Osc. strength : 4.06E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1178a	-8.8251	1242a	-0.9025	1.75
1239a	-6.8289	1242a	-0.9025	10.93
1239a	-6.8289	1253a	0.3449	1.35
1240a	-5.7842	1245a	-0.3596	5.57
1240a	-5.7842	1246a	-0.3584	35.97
1241a	-5.7688	1245a	-0.3596	22.26
1241a	-5.7688	1246a	-0.3584	1.78

21 triplet∆E (eV): 3.75Osc. strength : 7.01E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1239a	-6.8289	1244a	-0.3782	39.91
1239a	-6.8289	1250a	0.0280	3.54
1240a	-5.7842	1245a	-0.3596	12.01
1240a	-5.7842	1246a	-0.3584	1.03
1241a	-5.7688	1245a	-0.3596	1.18
1241a	-5.7688	1246a	-0.3584	11.54

22 triplet∆E (eV): 3.76Osc. strength : 2.37E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1195a	-8.0102	1265a	0.7519	1.36
1195a	-8.0102	1287a	1.0798	1.02
1201a	-7.7837	1265a	0.7519	1.05
1201a	-7.7837	1287a	1.0798	1.16
1229a	-7.4622	1257a	0.5250	1.15
1230a	-7.4443	1256a	0.5003	1.22
1234a	-7.3172	1255a	0.4742	2.04
1234a	-7.3172	1270a	0.8651	1.01
1234a	-7.3172	1280a	0.9806	2.08
1234a	-7.3172	1281a	1.0123	2.65

Warning: Σc²_i < 50 %

23 triplet∆E (eV): 3.76Osc. strength : 1.91E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1195a	-8.0102	1266a	0.7667	1.2
1196a	-8.0044	1265a	0.7519	1.26
1201a	-7.7837	1286a	1.0725	1.8
1226a	-7.4894	1257a	0.5250	1.4
1227a	-7.4671	1257a	0.5250	1.48
1233a	-7.3207	1255a	0.4742	2.15
1233a	-7.3207	1257a	0.5250	1.03
1233a	-7.3207	1280a	0.9806	2.21
1233a	-7.3207	1281a	1.0123	3.47

Warning: Σc²_i < 50 %

24 triplet∆E (eV): 3.76Osc. strength : 8.47E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1223a	-7.5064	1254a	0.4606	1.02
1225a	-7.4896	1256a	0.5003	1.44
1226a	-7.4894	1263a	0.6864	1.11
1228a	-7.4632	1256a	0.5003	1.95
1230a	-7.4443	1254a	0.4606	1.23
1230a	-7.4443	1258a	0.5410	1.21
1231a	-7.3410	1282a	1.0186	1.59
1232a	-7.3381	1280a	0.9806	1.37

Warning: Σc²_i < 50 %

25 triplet∆E (eV): 3.76Osc. strength : 8.18E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1195a	-8.0102	1265a	0.7519	1.29
1196a	-8.0044	1266a	0.7667	1.08
1201a	-7.7837	1265a	0.7519	1.18
1223a	-7.5064	1256a	0.5003	1.1
1230a	-7.4443	1256a	0.5003	1.11
1230a	-7.4443	1257a	0.5250	1.54
1231a	-7.3410	1280a	0.9806	1.03
1231a	-7.3410	1282a	1.0186	1.07
1234a	-7.3172	1280a	0.9806	1.06
1234a	-7.3172	1281a	1.0123	1.34

Warning: Σc²_i < 50 %

26 triplet∆E (eV): 3.76Osc. strength : 5.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1208a	-7.7151	1277a	0.9064	1.69
1211a	-7.6999	1277a	0.9064	1.07
1212a	-7.6987	1274a	0.8866	1.26
1214a	-7.6562	1275a	0.8893	1.04
1215a	-7.6288	1262a	0.6348	1.3
1224a	-7.5040	1262a	0.6348	1.1
1225a	-7.4896	1261a	0.6001	1.08
1230a	-7.4443	1264a	0.7372	1.08

Warning: Σc²_i < 50 %

27 triplet∆E (eV): 3.76Osc. strength : 2.37E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1214a	-7.6562	1274a	0.8866	1.07
1215a	-7.6288	1261a	0.6001	1.06
1220a	-7.5444	1263a	0.6864	1.43
1223a	-7.5064	1259a	0.5508	1.42
1226a	-7.4894	1262a	0.6348	1.11
1228a	-7.4632	1261a	0.6001	1.25
1229a	-7.4622	1261a	0.6001	1.04

Warning: Σc²_i < 50 %

28 triplet∆E (eV): 3.76Osc. strength : 5.34E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1204a	-7.7448	1272a	0.8779	1.27
1215a	-7.6288	1261a	0.6001	1.69
1218a	-7.5624	1259a	0.5508	1.08
1220a	-7.5444	1264a	0.7372	1.39
1221a	-7.5408	1263a	0.6864	1.38
1223a	-7.5064	1258a	0.5410	2.31
1225a	-7.4896	1262a	0.6348	1.33
1229a	-7.4622	1260a	0.5944	1.56

Warning: Σc²_i < 50 %

29 triplet∆E (eV): 3.76Osc. strength : 1.24E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1203a	-7.7684	1263a	0.6864	1.05
1210a	-7.7071	1277a	0.9064	1.04
1214a	-7.6562	1272a	0.8779	1.6
1215a	-7.6288	1269a	0.8466	1.5
1218a	-7.5624	1263a	0.6864	1.45
1220a	-7.5444	1258a	0.5410	1.65
1220a	-7.5444	1259a	0.5508	1.13
1221a	-7.5408	1259a	0.5508	1.33
1225a	-7.4896	1261a	0.6001	1.8
1226a	-7.4894	1260a	0.5944	1.31

Warning: Σc²_i < 50 %

30 triplet∆E (eV): 3.76Osc. strength : 2.01E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1209a	-7.7106	1272a	0.8779	1.26
1215a	-7.6288	1258a	0.5410	1.8
1218a	-7.5624	1260a	0.5944	1.09
1221a	-7.5408	1262a	0.6348	1.12
1222a	-7.5266	1259a	0.5508	1.78
1222a	-7.5266	1261a	0.6001	1.02
1223a	-7.5064	1261a	0.6001	1.26
1226a	-7.4894	1264a	0.7372	1.01

Warning: Σc²_i < 50 %

Final results


Total Energy	-187278.70070548	Eh
Final Single Point Energy	-187280.0620703
CPCM Dielectric	-0.2228047	Eh
Nuclear Repulsion	220650.00397545	Eh
Dispersion correction	-1.454296315	Eh

Report data

This HTML file

Title:	2c-tddft
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/311695
Program:	Orca 5.0.4 - RELEASE
Author:	Phung, Quan
Formula:	C216H224F16Au8N16Pt
Calculation type:	Single point
Method:	( TDDFT )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

TDHF / TDDFT

Dominant contributions

SINGLET

TRIPLET

Final results