%nprocshared=20
%mem=40GB
#p wb97xd/genecp nosymm

ts_1_wb97xd

0 1
 C	 0.164552000	-2.503406000	-1.612979000
 C	-0.525564000	-1.977412000	-2.711895000
 H	-1.528719000	-1.576844000	-2.599999000
 I	-1.196992000	-3.433722000	 0.182699000
 Au	-0.025454000	-0.949931000	 0.322870000
 C	 1.450728000	-3.051287000	-1.702933000
 H	 1.945943000	-3.467793000	-0.829191000
 C	 2.094969000	-3.005286000	-2.950980000
 H	 3.106446000	-3.404732000	-3.034011000
 C	 1.453297000	-2.444143000	-4.067109000
 H	 1.961091000	-2.415740000	-5.031349000
 C	 0.149791000	-1.933123000	-3.943476000
 H	-0.358725000	-1.497187000	-4.804717000
 P	 1.413108000	 0.850746000	 0.434287000
 C	 1.300827000	 1.479945000	 2.165278000
 C	 3.203668000	 0.292614000	 0.174295000
 C	 0.895008000	 2.210577000	-0.787172000
 C	 1.916230000	 2.711140000	 2.487469000
 C	 0.582686000	 0.791384000	 3.185967000
 C	 3.424908000	-0.999677000	 1.011926000
 C	 4.254973000	 1.338618000	 0.636799000
 C	 3.417664000	-0.029623000	-1.329013000
 C	 1.964979000	 3.299788000	-1.082835000
 C	 0.499480000	 1.508906000	-2.126087000
 C	-0.380686000	 2.886412000	-0.213619000
 H	 2.484106000	 3.239059000	 1.727257000
 C	 1.817038000	 3.271800000	 3.765864000
 C	 0.494516000	 1.367595000	 4.469134000
 N	-0.046501000	-0.491391000	 2.952606000
 H	 3.312115000	-0.750306000	 2.076719000
 H	 2.674728000	-1.761338000	 0.749018000
 C	 4.847804000	-1.561629000	 0.776385000
 C	 5.684842000	 0.785470000	 0.387201000
 H	 4.127918000	 1.539034000	 1.710315000
 H	 4.122160000	 2.283611000	 0.096513000
 C	 4.840136000	-0.596079000	-1.552590000
 H	 3.315661000	 0.885232000	-1.925872000
 H	 2.662165000	-0.748179000	-1.669920000
 H	 2.250817000	 3.823608000	-0.161186000
 H	 2.868673000	 2.846397000	-1.510415000
 C	 1.398347000	 4.335943000	-2.089533000
 C	-0.041762000	 2.550607000	-3.135198000
 H	 1.357436000	 0.986654000	-2.563905000
 H	-0.282957000	 0.767551000	-1.931056000
 C	-0.932958000	 3.925626000	-1.220665000
 H	-0.148244000	 3.380248000	 0.741730000
 H	-1.145749000	 2.127352000	-0.028302000
 H	 2.299093000	 4.226542000	 3.977552000
 C	 1.096305000	 2.597011000	 4.761154000
 H	-0.051003000	 0.834751000	 5.246895000
 C	-1.409104000	-0.623617000	 3.506692000
 C	 0.778765000	-1.621875000	 3.426318000
 H	 4.966261000	-2.477437000	 1.376750000
 C	 5.889240000	-0.505843000	 1.212703000
 C	 5.029092000	-1.886512000	-0.723823000
 H	 6.412250000	 1.549761000	 0.702690000
 C	 5.874398000	 0.468322000	-1.115622000
 H	 4.960491000	-0.819060000	-2.624326000
 H	 2.174871000	 5.095271000	-2.273285000
 C	 0.138346000	 5.005174000	-1.491776000
 C	 1.037105000	 3.621979000	-3.412454000
 C	-1.303638000	 3.217831000	-2.544789000
 H	-0.296110000	 2.021707000	-4.067712000
 H	-1.833105000	 4.380569000	-0.781288000
 H	 1.009491000	 3.018767000	 5.763274000
 H	-1.883768000	-1.485080000	 3.015330000
 H	-1.990221000	 0.275264000	 3.292184000
 H	-1.394509000	-0.805531000	 4.597710000
 H	 0.892986000	-1.599247000	 4.526861000
 H	 1.762637000	-1.586972000	 2.953993000
 H	 0.277559000	-2.555670000	 3.133255000
 H	 6.908564000	-0.894587000	 1.054790000
 H	 5.773099000	-0.288089000	 2.287238000
 H	 4.289819000	-2.640767000	-1.035904000
 H	 6.034584000	-2.302279000	-0.899633000
 H	 5.740098000	 1.384917000	-1.713616000
 H	 6.896984000	 0.095947000	-1.290976000
 H	-0.254610000	 5.757466000	-2.195401000
 H	 0.399112000	 5.523314000	-0.553495000
 H	 1.937993000	 3.150611000	-3.840652000
 H	 0.659806000	 4.356087000	-4.143237000
 H	-2.073966000	 2.461303000	-2.349963000
 H	-1.710373000	 3.953629000	-3.258490000
 Sb	-3.882303000	 0.583445000	-0.070167000
 F	-2.540338000	 1.024912000	 1.229923000
 F	-3.848187000	 2.397944000	-0.661751000
 F	-2.522093000	 0.164484000	-1.364810000
 F	-5.196151000	 0.131271000	-1.372489000
 F	-3.857123000	-1.226400000	 0.552142000
 F	-5.223994000	 1.008183000	 1.214559000

-H     0
S    3   1.00
34.0613410              0.60251978D-02
5.1235746              0.45021094D-01
1.1646626              0.20189726
S    1   1.00
0.32723041             1.0000000
S    1   1.00
0.10307241             1.0000000
P    1   1.00
0.8000000              1.0000000
****
-C     0
S    6   1.00
13575.3496820              0.22245814352D-03
2035.2333680              0.17232738252D-02
463.22562359             0.89255715314D-02
131.20019598             0.35727984502D-01
42.853015891            0.11076259931
15.584185766            0.24295627626
S    2   1.00
6.2067138508           0.41440263448
2.5764896527           0.23744968655
S    1   1.00
0.57696339419          1.0000000
S    1   1.00
0.22972831358          1.0000000
S    1   1.00
0.95164440028D-01      1.0000000
P    4   1.00
34.697232244            0.53333657805D-02
7.9582622826           0.35864109092D-01
2.3780826883           0.14215873329
0.81433208183          0.34270471845
P    1   1.00
0.28887547253           .46445822433
P    1   1.00
0.10056823671           .24955789874
D    1   1.00
1.09700000             1.0000000
D    1   1.00
0.31800000             1.0000000
F    1   1.00
0.76100000             1.0000000
****
-N     0
S    6   1.00
19730.8006470              0.21887984991D-03
2957.8958745              0.16960708803D-02
673.22133595             0.87954603538D-02
190.68249494             0.35359382605D-01
62.295441898            0.11095789217
22.654161182            0.24982972552
S    2   1.00
8.9791477428           0.40623896148
3.6863002370           0.24338217176
S    1   1.00
0.84660076805          1.0000000
S    1   1.00
0.33647133771          1.0000000
S    1   1.00
0.13647653675          1.0000000
P    4   1.00
49.200380510            0.55552416751D-02
11.346790537            0.38052379723D-01
3.4273972411           0.14953671029
1.1785525134           0.34949305230
P    1   1.00
0.41642204972           .45843153697
P    1   1.00
0.14260826011           .24428771672
D    1   1.00
1.65400000             1.0000000
D    1   1.00
0.46900000             1.0000000
F    1   1.00
1.09300000             1.0000000
****
-F     0
S    6   1.00
35479.1004410              0.21545014888D-03
5318.4728983              0.16700686527D-02
1210.4810975              0.86733211476D-02
342.85518140             0.35049933175D-01
112.01943181             0.11165320133
40.714740248            0.25988506647
S    2   1.00
16.039678111            0.39422966880
6.5038186740           0.24998238551
S    1   1.00
1.5440477509           1.0000000
S    1   1.00
0.61223452862          1.0000000
S    1   1.00
0.24027979698          1.0000000
P    4   1.00
80.233900483            0.63685999134D-02
18.594010743            0.44303143530D-01
5.6867902653           0.16867248708
1.9511006294           0.36166346255
P    1   1.00
0.66970211298           .44202901491
P    1   1.00
0.21651300410           .24319875730
D    1   1.00
3.10700000             1.0000000
D    1   1.00
0.85500000             1.0000000
F    1   1.00
1.91700000             1.0000000
****
-P     0
S    7   1.00
52426.9992330              0.55207164100D-03
7863.2660552              0.42678595308D-02
1789.5227333              0.21931529186D-01
506.27300165             0.85667168373D-01
164.60698546             0.24840686605
58.391918722            0.46336753971
21.643663201            0.35350558156
S    3   1.00
99.013837620            0.21895679958D-01
30.550439817            0.95650470295D-01
5.4537087661          -0.29454270186
S    2   1.00
2.6503362563           1.3294381200
1.2726688867           0.66109396473
S    1   1.00
0.31645005203          1.0000000
S    1   1.00
0.11417466938          1.0000000
P    5   1.00
472.27219248             0.25710623052D-02
111.58882756             0.20250297999D-01
35.445936418            0.91580716787D-01
12.990776875            0.25749454014
5.0486221658           0.42862899758
P    1   1.00
1.9934049566            .34359817849
P    1   1.00
0.66527284430          1.0000000
P    1   1.00
0.25516832128          1.0000000
P    1   1.00
0.90357762251D-01      1.0000000
D    2   1.00
3.12000000             0.20000000
0.648000000            1.00000000
D    1   1.00
0.218000000            1.0000000
F    1   1.00
0.452000000            1.0000000
****
-Sb     0
S    4   1.00
1612.4199933              0.28540380783D-03
238.84452097             0.13393778746D-02
23.998118809           -0.49388154574D-01
15.193124213            0.43392227254
S    2   1.00
11.736409733            0.92125519965
6.5259774794           0.79235280226
S    1   1.00
2.0247451872           1.0000000
S    1   1.00
0.97113418587          1.0000000
S    1   1.00
0.24254333998          1.0000000
S    1   1.00
0.92206608177D-01      1.0000000
P    3   1.00
215.68393354             0.26051823221D-03
16.374479088            0.73728000195D-01
9.7216283345          -0.27230028128
P    3   1.00
2.7982643154           0.46472692374
1.4711045033           0.50364242075
0.75165385301          0.18706666294
P    1   1.00
0.33168699849          1.0000000
P    1   1.00
0.13931606366          1.0000000
P    1   1.00
0.56399307526D-01      1.0000000
D    6   1.00
115.90312253             0.53140915051D-03
30.474233720            0.59411139166D-02
18.228418239           -0.10563706947D-01
4.3291456646           0.20348177341
2.1294818496           0.42748378928
0.99682636692          0.38539560809
D    1   1.00
0.43347239863          1.0000000
D    1   1.00
0.14000000000          1.0000000
F    1   1.00
1.1000000              1.0000000
F    1   1.00
0.32369706             1.0000000
****
-I     0
S    5   1.00
5899.5791533              0.24188269271D-03
898.54238765             0.15474041742D-02
200.37237912             0.42836684457D-02
31.418053840           -0.39417936275D-01
15.645987838            0.96086691992
S    2   1.00
11.815741857            0.75961524091
6.4614458287           0.42495501835
S    1   1.00
2.3838067579           1.0000000
S    1   1.00
1.1712089662           1.0000000
S    1   1.00
0.32115875757          1.0000000
S    1   1.00
0.12387919364          1.0000000
P    3   1.00
197.30030547             0.73951226905D-03
20.061411349            0.66168450008D-01
9.7631460485          -0.28554662348
P    4   1.00
12.984316904           -0.49096186164D-01
3.6199503008           0.38914432482
2.0232273090           0.65610817262
1.0367490559           0.31803551647
P    1   1.00
0.45937816000          1.0000000
P    1   1.00
0.19116532928          1.0000000
P    1   1.00
0.74878813023D-01      1.0000000
D    6   1.00
119.12671745             0.82596039573D-03
33.404240134            0.68377675770D-02
17.805918203           -0.10308158997D-01
4.8990510353           0.22670457658
2.4516753106           0.44180113937
1.1820693432           0.36775472225
D    1   1.00
0.52923110068          1.0000000
D    1   1.00
0.17000000000          1.0000000
F    1   1.00
2.1800000              1.0000000
F    1   1.00
0.44141808             1.0000000
****
-Au     0
S    3   1.00
30.000000000            0.20749231108
27.000000000           -0.33267893394
14.746824331            0.38302817958
S    1   1.00
5.6017248938           1.0000000
S    1   1.00
1.3874162443           1.0000000
S    1   1.00
0.62923031957          1.0000000
S    1   1.00
0.14027517613          1.0000000
S    1   1.00
0.49379413761D-01      1.0000000
P    4   1.00
15.500000000            0.15001711880
14.000000000           -0.23609813183
6.4227368205           0.31458896948
1.6595601681          -0.57279670446
P    1   1.00
0.79402913993          1.0000000
P    1   1.00
0.35125155397          1.0000000
P    1   1.00
0.45000000000D-01      1.0000000
D    4   1.00
9.5524098656           0.40145559502D-01
7.2698886937          -0.93690906606D-01
1.7746496789           0.31746282317
0.79960541055          0.46795192483
D    1   1.00
0.33252279372          1.0000000
D    1   1.00
0.12445133105          1.0000000
F    1   1.00
0.7248200              1.0000000
****

-SB     0
SB-ECP     3     28
f potential
2
2     14.44497800           -15.36680100
2     14.44929500           -20.29613800
s-f potential
4
2     16.33086500           281.07158100
2      8.55654200            61.71660400
2     14.44497800            15.36680100
2     14.44929500            20.29613800
p-f potential
6
2     14.47033700            67.45738000
2     13.81619400           134.93350300
2      8.42492400            14.71634400
2      8.09272800            29.51851200
2     14.44497800            15.36680100
2     14.44929500            20.29613800
d-f potential
6
2     14.88633100            35.44781500
2     15.14631900            53.14346600
2      5.90826700             9.17922300
2      5.59432200            13.24025300
2     14.44497800            15.36680100
2     14.44929500            20.29613800
-I     0
I-ECP     3     28
f potential
4
2     19.45860900           -21.84204000
2     19.34926000           -28.46819100
2      4.82376700            -0.24371300
2      4.88431500            -0.32080400
s-f potential
7
2     40.01583500            49.99429300
2     17.42974700           281.02531700
2      9.00548400            61.57332600
2     19.45860900            21.84204000
2     19.34926000            28.46819100
2      4.82376700             0.24371300
2      4.88431500             0.32080400
p-f potential
8
2     15.35546600            67.44284100
2     14.97183300           134.88113700
2      8.96016400            14.67505100
2      8.25909600            29.37566600
2     19.45860900            21.84204000
2     19.34926000            28.46819100
2      4.82376700             0.24371300
2      4.88431500             0.32080400
d-f potential
10
2     15.06890800            35.43952900
2     14.55532200            53.17605700
2      6.71864700             9.06719500
2      6.45639300            13.20693700
2      1.19177900             0.08933500
2      1.29115700             0.05238000
2     19.45860900            21.84204000
2     19.34926000            28.46819100
2      4.82376700             0.24371300
2      4.88431500             0.32080400
-AU     0
AU-ECP     3     60
f potential
2
2      4.78982000            30.49008890
2      2.39491000             5.17107381
s-f potential
4
2     13.20510000           426.84667920
2      6.60255000            37.00708285
2      4.78982000           -30.49008890
2      2.39491000            -5.17107381
p-f potential
4
2     10.45202000           261.19958038
2      5.22601000            26.96249604
2      4.78982000           -30.49008890
2      2.39491000            -5.17107381
d-f potential
4
2      7.85110000           124.79066561
2      3.92555000            16.30072573
2      4.78982000           -30.49008890
2      2.39491000            -5.17107381


