Supporting information: Calculations
Chiral diamine-silver(I)-alkene complexes: a quantum chemical and NMR study
Elsa Kieken, Olaf Wiest, Paul Helquist, Maria E. Cucciolito, Germana Flores, Aldo Vitagliano, and Per-Ola Norrby
Geometries and energies of calculated species, B3LYP/LACVP*
For each gas phase structure is listed the total energy, the zero point vibrational energy, and the six lowest frequencies from the analytically calculated vibrations.

1A-equatorial

Final geometry
  N1            3.1479592292          -2.3709661369           0.9983837700
  H2            3.5759364214          -1.7921404651           1.7245793907
  C3            3.9996330009          -3.5763149143           0.7609902723
  C4            3.7567856051          -4.5990155194           1.8957255350
  N5            2.3093128723          -4.9720614782           1.9156085646
  H6            2.1195389482          -5.6317588368           1.1577225084
  Ag7           1.0070734077          -3.0481269584           1.6569360344
  C8           -1.3094557541          -2.8846186929           2.1154183153
  C9           -0.9046690390          -1.6492835412           1.6973854338
  H10          -0.6289202413          -0.8748977219           2.4094575043
  H11          -1.3671621209          -3.1311532468           3.1730973861
  H12          -1.0104937765          -1.3427321241           0.6593273785
  H13           3.1386241793          -1.7891950648           0.1602662869
  H14           2.0997073971          -5.4807251588           2.7748708809
  H15           3.6366981797          -4.0206356045          -0.1759707423
  H16           3.9496264670          -4.0934498060           2.8518842586
  C17           4.6489402241          -5.8405232553           1.7952122699
  H18           4.3795215245          -6.5655616695           2.5705477383
  H19           4.5380644579          -6.3295012079           0.8189780889
  H20           5.7044810322          -5.5922081687           1.9331349628
  C21           5.4734909420          -3.1914204511           0.5963033256
  H22           6.0799158066          -4.0412808034           0.2725131786
  H23           5.5788096003          -2.4070965913          -0.1607373229
  H24           5.8912102652          -2.8133220950           1.5381249818
  H25          -1.7490562415          -3.5986141583           1.4228573479

E_scf: -493.36613657457 Hartrees
ZPE: 591.41 kJ/mol
frequencies    44.23    58.12    61.05   112.88   123.09   163.20   190.06


1A-axial

Final geometry
  N1            1.4154887906           0.1774173292           0.2061409544
  H2            2.2848433105           0.0357645971          -0.3077480976
  C3            0.7394368465           1.4164982521          -0.2758212855
  C4           -0.7164543658           1.4651290630           0.2487310193
  N5           -1.4838509113           0.2935666975          -0.2638092789
  H6           -2.3621675074           0.2053377154           0.2467484188
  Ag7          -0.1023747553          -1.5990282216          -0.0528948358
  C8            0.4716480732          -3.9033519476           0.0158799107
  C9           -0.8775096333          -3.8433551061          -0.1814145084
  H10          -1.5734046694          -3.9103406811           0.6516304794
  H11           0.8917407025          -4.0178274478           1.0125059139
  H12          -1.3044731080          -3.8993830037          -1.1800662790
  H13           1.2482738724           2.2990785608           0.1351252428
  H14          -1.1561963331           2.3941152358          -0.1390243642
  H15           1.6825620298           0.2710277042           1.1860402982
  H16          -1.7415590000           0.4314847511          -1.2409724729
  C17           0.8259053898           1.4772357723          -1.8023622755
  H18           0.2984727865           2.3574629494          -2.1837500356
  H19           1.8678134438           1.5513951878          -2.1325870531
  H20           0.3934026790           0.5844323276          -2.2713977553
  C21          -0.7993898562           1.4934054032           1.7764444839
  H22          -1.8330185628           1.6376270761           2.1095036540
  H23          -0.4360405638           0.5588111393           2.2221306300
  H24          -0.2073399012           2.3213044559           2.1795934589
  H25           1.1601626989          -4.0087853547          -0.8193965904

E_scf: -493.36554884879
ZPE: 591.47 kJ/mol
frequencies    40.65    58.00    62.49    94.42   116.75   197.61   218.05


2A-equatorial

Final geometry
  N1            2.2236145892          -3.9992484326           0.1553131360
  H2            2.7743051217          -3.7239146976          -0.6605725372
  C3            3.1622994252          -4.3210585694           1.2826405907
  C4            3.6301907937          -3.0081890463           1.9651503259
  N5            2.4348423321          -2.2059482765           2.3944621371
  H6            2.0840963222          -2.5875202401           3.2754564912
  Ag7           0.7725309126          -2.2817234669           0.7678867121
  C8           -1.1172930697          -0.8611285518           0.6597842338
  C9           -1.2066317554          -1.7194628876          -0.3988236381
  H10          -0.8422250892          -1.4396147011          -1.3845053744
  H11          -0.6782702197           0.1277019911           0.5491485556
  H12          -1.7960382969          -2.6313428162          -0.3372235358
  H13           1.7508528871          -4.8579181785          -0.1301620271
  H14           2.7438819974          -1.2611798686           2.6275719023
  H15           2.5685931091          -4.8865221861           2.0098609979
  H16           4.1399518088          -2.3984810773           1.2104779398
  C17           6.3467981994          -6.8601346064          -0.1774825759
  C18           6.2611465168          -5.5319504604          -0.6059566433
  C19           5.2493108271          -4.7046768643          -0.1185432525
  C20           4.3095827838          -5.1944230094           0.8029430470
  C21           4.4038203208          -6.5258337004           1.2253678158
  C22           5.4179191130          -7.3550317076           0.7400359626
  H23           7.1344386675          -7.5040969948          -0.5574519791
  H24           6.9827939286          -5.1401499112          -1.3170540569
  H25           5.2031306172          -3.6714810036          -0.4606669720
  H26           3.6833219222          -6.9172661274           1.9404272399
  H27           5.4792975816          -8.3854551191           1.0778114108
  C28           6.2864873280          -3.5439813502           5.3378179240
  C29           6.6811215594          -2.7635365209           4.2493981412
  C30           5.8292716951          -2.6104694001           3.1528199784
  C31           4.5777215263          -3.2374917124           3.1306393839
  C32           4.1899711812          -4.0218474537           4.2289660268
  C33           5.0384173187          -4.1740879744           5.3255505544
  H34           6.9467021072          -3.6623705670           6.1919464717
  H35           7.6496463953          -2.2720020459           4.2521759956
  H36           6.1427153730          -2.0015004019           2.3074667547
  H37           3.2239138949          -4.5250693092           4.2366637204
  H38           4.7269980446          -4.7849694050           6.1680120870
  H39          -1.6337889509          -1.0627087209           1.5954024167

E_scf: -876.82848097492
ZPE: 869.65 kJ/mol
frequencies    36.69    44.84    49.69    53.86    60.50    60.71    88.13


2A-axial

Final geometry
  N1            1.3861576304           0.2012921426           0.3048660565
  H2            2.3257612330           0.1022187202          -0.0789011765
  C3            0.7265998541           1.4059814906          -0.2564153136
  C4           -0.7586319720           1.4361893099           0.2395144886
  N5           -1.4783256694           0.2865648833          -0.3612033768
  H6           -2.4228181367           0.2240211798           0.0182062561
  Ag7          -0.0930445272          -1.5971419352          -0.0543982148
  C8            0.5060024261          -3.8924471964           0.0527501127
  C9           -0.8279223896          -3.8466492655          -0.2330669715
  H10          -1.5761244744          -3.9218447881           0.5525725227
  H11           0.8609596653          -4.0050044115           1.0745159092
  H12          -1.1884126450          -3.9037175162          -1.2574747730
  H13           1.2011021714           2.3110901926           0.1441223952
  H14          -1.1849998707           2.3774423742          -0.1307223315
  H15           1.4888459765           0.3191620724           1.3132824557
  H16          -1.5717480806           0.4418617814          -1.3654192253
  H17           1.2492996410          -3.9883055880          -0.7353152177
  C18           0.8849916559           1.6406901946          -4.5888220377
  C19           0.5301926066           2.7520477440          -3.8172230769
  C20           0.5001964424           2.6591117389          -2.4261145354
  C21           0.8168558938           1.4539236948          -1.7774592960
  C22           1.1799211947           0.3485678064          -2.5612381164
  C23           1.2141409683           0.4415965869          -3.9573013612
  H24           0.9136005152           1.7138491724          -5.6719630559
  H25           0.2849735701           3.6942031419          -4.2986483327
  H26           0.2395452602           3.5366561295          -1.8377432550
  H27           1.4606901878          -0.5932067885          -2.0955810781
  H28           1.5062225963          -0.4237982880          -4.5457560424
  C29          -0.9207429515           1.5366004894           4.5768619419
  C30          -0.5056381663           2.6527242846           3.8430782062
  C31          -0.4743543670           2.6037184403           2.4497083048
  C32          -0.8498831605           1.4383151680           1.7611332758
  C33          -1.2727187379           0.3282709145           2.5072261519
  C34          -1.3082468835           0.3772738137           3.9054089090
  H35          -0.9506370289           1.5759583715           5.6617455923
  H36          -0.2145854121           3.5648654104           4.3558305781
  H37          -0.1666535599           3.4854910966           1.8911270898
  H38          -1.6003928848          -0.5817599542           2.0102245919
  H39          -1.6473182834          -0.4905395078           4.4643517558

E_scf: -876.82850587624
ZPE: 870.35 kJ/mol
frequencies    23.44    45.28    53.10    55.82    59.56    66.12    68.82


3A-axial

Final geometry
  N1            1.4436237731           0.1779049652           0.1376296403
  C2            0.7154159668           1.3918169558          -0.3379922160
  C3           -0.6937629802           1.4396082874           0.3073298686
  N4           -1.5140096467           0.2967774561          -0.1936320793
  Ag5          -0.1046175334          -1.6025959689          -0.0536241937
  C6            0.4815602294          -3.9002367459          -0.0226561552
  C7           -0.8764497609          -3.8420798996          -0.1508452789
  H8           -1.5285711650          -3.9140629980           0.7164873792
  H9            0.9516942456          -4.0205222984           0.9506300713
  H10          -1.3536875839          -3.8949284386          -1.1266335432
  H11           1.2490661886           2.2882019324           0.0151905507
  H12          -1.1554745697           2.3824597882          -0.0255816985
  H13           1.5552455299           0.2777585666           1.1467435824
  H14          -1.6207357348           0.4293199354          -1.1995166090
  C15           0.6643206185           1.4510743756          -1.8686722498
  H16           0.0065169486           2.2659258607          -2.1897349220
  H17           1.6503261219           1.6469305027          -2.2975592958
  H18           0.2969061984           0.5144264785          -2.3076885481
  C19          -0.6386428003           1.4616132725           1.8386906552
  H20          -1.6059446571           1.7263492729           2.2730261430
  H21          -0.3472607296           0.4896981234           2.2575129966
  H22           0.0820967172           2.2144386633           2.1758563774
  H23           1.1266709003          -4.0005577358          -0.8924913258
  C24          -2.8837449974           0.2260606992           0.3711306939
  H25          -3.4552718542          -0.5151741592          -0.1926382334
  H26          -2.8466031901          -0.0899285886           1.4148305885
  H27          -3.4018112450           1.1930240107           0.3118339122
  C28           2.8068258281           0.0154003225          -0.4244219523
  H29           2.7508067585          -0.2718658169          -1.4755715479
  H30           3.3973337046           0.9379818105          -0.3400669193
  H31           3.3166867978          -0.7808738082           0.1232744220

E_scf: -571.97205745323 Hartrees
ZPE: 740.52 kJ/mol
frequencies    39.22    56.81    59.86    77.27   114.91   129.22   131.16


3A-R,R

Final geometry
  N1            3.2900131732          -2.1839823294           0.4711829625
  C2            4.2248981611          -3.3519156351           0.4441534419
  C3            3.9792898585          -4.2673324723           1.6745252303
  N4            2.5646668852          -4.7562944484           1.6841842736
  Ag5           1.1765161235          -2.9634170596           1.1077097917
  C6           -1.1677619983          -2.9245601872           1.3994775933
  C7           -0.8133699291          -1.7135213186           0.8755641089
  H8           -0.6413481811          -0.8511262931           1.5154687837
  H9           -1.2878988049          -3.0615931671           2.4716810606
  H10          -0.8654753344          -1.5255721768          -0.1943625186
  H11           3.9625846189          -3.9209465509          -0.4591235259
  H12           4.0869462585          -3.6535470109           2.5802065781
  C13           4.9823903914          -5.4288464598           1.7322657523
  H14           4.7452358887          -6.1166987631           2.5477902204
  H15           4.9780580528          -5.9985837242           0.7942022732
  H16           5.9997074662          -5.0710586971           1.9061460353
  C17           5.6910734579          -2.9047350948           0.3482854027
  H18           6.3545263203          -3.7488083727           0.1469633935
  H19           5.8343300951          -2.1886900052          -0.4649467563
  H20           6.0187047326          -2.4294846332           1.2817731713
  H21           2.4774716775          -5.4661808902           0.9536579250
  H22          -1.5118604768          -3.7358341526           0.7621546385
  H23           3.6162176560          -1.5427141459           1.1975678873
  C24           3.2238881910          -1.4284179742          -0.8051753911
  H25           4.1978273365          -1.0445616125          -1.1284810542
  H26           2.8292156788          -2.0812094765          -1.5887727808
  H27           2.5434276030          -0.5826207542          -0.6800956356
  C28           2.1433193939          -5.3722741416           2.9677862831
  H29           1.1124325147          -5.7214249460           2.8706110612
  H30           2.7698665171          -6.2210055167           3.2635523568
  H31           2.1832426358          -4.6177178108           3.7583727981

E_scf: -571.97339434997 Hartrees
ZPE: 739.28 kJ/mol
frequencies    26.54    56.99    59.47    68.72    70.49   141.51   153.36


3A-R,S
  N1            3.2256374293          -2.3629340273           0.7563205642
  H2            3.5175897833          -1.6695790455           1.4485999119
  C3            4.2087066168          -3.4914066809           0.8131641099
  C4            3.8784911712          -4.4202463708           2.0095869686
  N5            2.4910572658          -4.9761563208           1.8860774313
  Ag6           1.1174058645          -3.1355779860           1.4681240668
  C7           -1.1913417727          -3.0235221178           1.9695893470
  C8           -0.8381530243          -1.8092949275           1.4525110041
  H9           -0.5751174797          -0.9764237305           2.1005271057
  H10          -1.2174896092          -3.1930000390           3.0436473714
  H11          -0.9794899778          -1.5829749357           0.3983672870
  H12           4.0705956876          -4.0563641964          -0.1169778287
  H13           3.8446907159          -3.7883692710           2.9086868592
  C14           4.9356334332          -5.5113704065           2.2369546543
  H15           4.5934267056          -6.2210904574           2.9984989969
  H16           5.1585728584          -6.0726901831           1.3235588973
  H17           5.8700982906          -5.0753988520           2.5986168229
  C18           5.6533611215          -2.9747521446           0.8715497340
  H19           6.3744600161          -3.7851027777           0.7392244590
  H20           5.8427519344          -2.2453558948           0.0789914919
  H21           5.8598602951          -2.4915265023           1.8352869893
  H22           2.2391127891          -5.3460176223           2.8024684750
  C23           3.1693779921          -1.6852244961          -0.5629482646
  H24           2.7777918152          -2.3817460264          -1.3092896546
  H25           2.4916760297          -0.8307083983          -0.4946508709
  H26           4.1489951234          -1.3264900951          -0.8999774655
  C27           2.3180031938          -6.0770781381           0.9046482019
  H28           1.2812141369          -6.4195058801           0.9477177621
  H29           2.9761921812          -6.9294611427           1.1052291712
  H30           2.5145091111          -5.7127669900          -0.1064131202
  H31          -1.6224027019          -3.8003071115           1.3423794798

E_scf: -571.97215746156 Hartrees
ZPE: 740.23 kJ/mol
frequencies    36.88    58.88    60.57    68.16   101.34   137.03   151.87


3A-S,S

Final geometry
  N1            3.2292283130          -2.0975892026           0.5751128691
  C2            4.1511413084          -3.2780611667           0.4664965997
  C3            3.8992801444          -4.2578226601           1.6418915223
  N4            2.4938422939          -4.7835559686           1.5804617938
  Ag5           1.1091421541          -2.9504668611           1.1128807249
  C6           -1.2400148570          -2.9419925028           1.3876465352
  C7           -0.8922453022          -1.7101982881           0.9098302316
  H8           -0.7323053673          -0.8699558902           1.5815355886
  H9           -1.3667472513          -3.1183681327           2.4532038439
  H10          -0.9367271646          -1.4843820093          -0.1530058708
  H11           3.8477125363          -3.7833896253          -0.4590240215
  H12           3.9388263676          -3.6782838265           2.5727538753
  C13           4.9505249336          -5.3724285603           1.7415064966
  H14           4.6649737997          -6.0990722953           2.5102195642
  H15           5.0822066506          -5.9095451757           0.7965233482
  H16           5.9207398420          -4.9601375660           2.0298278083
  C17           5.6248366127          -2.8744734046           0.3158038855
  H18           6.2256002098          -3.7291715641          -0.0052808377
  H19           5.7316124481          -2.0968412868          -0.4485964793
  H20           6.0532029265          -2.4958893899           1.2496213157
  H21           2.2607667259          -5.1270020492           2.5119490421
  H22           3.1759233688          -1.6725384314          -0.3502661472
  C23           2.2607630667          -5.9003253925           0.6285787671
  H24           1.2110330068          -6.1971030068           0.6921275300
  H25           2.8845797996          -6.7749777152           0.8416927486
  H26           2.4598875946          -5.5699759588          -0.3938942206
  H27          -1.5709969509          -3.7328337257           0.7184771476
  C28           3.6474049218          -1.0337746431           1.5242235102
  H29           4.6287240742          -0.6120117033           1.2819685695
  H30           2.9063387037          -0.2312775207           1.4940352533
  H31           3.6789850420          -1.4295612036           2.5423375160

E_scf: -571.96999428949 Hartrees
ZPE: 741.18 kJ/mol
frequencies    40.80    59.13    60.84    83.35   103.59   151.00   152.54

 
4A-R,R

Final geometry
  N1            2.1860800526          -4.0275455516           0.1528159675
  H2            2.7502451542          -3.6758948791          -0.6234604220
  C3            3.1292033905          -4.3155067639           1.2839517083
  C4            3.6013595457          -2.9960680207           1.9608110440
  N5            2.4271583642          -2.1764316644           2.4107929079
  H6            2.0520270258          -2.6279641893           3.2474419336
  Ag7           0.7548171536          -2.2896374289           0.7850772681
  C8           -1.1384932598          -0.8793922796           0.6845617935
  C9           -1.2276171798          -1.7426259539          -0.3709769480
  H10          -0.8697694121          -1.4633559669          -1.3592606734
  H11          -0.7057336833           0.1113525778           0.5672757325
  H12          -1.8126590717          -2.6569680732          -0.3039618277
  H13           2.5447009557          -4.8830897173           2.0183620878
  H14           4.1110881155          -2.3897874540           1.2020162095
  C15           6.4196213310          -6.7875879691          -0.0715368149
  C16           6.2573230057          -5.4958630230          -0.5815658170
  C17           5.2054125543          -4.6955600226          -0.1346873247
  C18           4.3012006604          -5.1740664333           0.8269734729
  C19           4.4717323843          -6.4697695199           1.3290443546
  C20           5.5257653265          -7.2725536930           0.8853201682
  H21           7.2386214245          -7.4107115945          -0.4189277389
  H22           6.9506080780          -5.1111001095          -1.3241881295
  H23           5.1024162349          -3.6892595174          -0.5394308839
  H24           3.7804931717          -6.8528422602           2.0764157624
  H25           5.6450753917          -8.2751486620           1.2858986890
  C26           6.3333368174          -3.6684012629           5.2563272438
  C27           6.7431107295          -2.9287701754           4.1451205491
  C28           5.8643320651          -2.7230090440           3.0784409262
  C29           4.5700153944          -3.2558773945           3.1070756476
  C30           4.1676595903          -3.9982872015           4.2288279997
  C31           5.0421831613          -4.2034881215           5.2964152234
  H32           7.0144716280          -3.8282071077           6.0871331078
  H33           7.7443718284          -2.5093347269           4.1069972396
  H34           6.1907519508          -2.1478599385           2.2148455793
  H35           3.1688073859          -4.4306793711           4.2774544594
  H36           4.7175069526          -4.7819502095           6.1567275870
  H37          -1.6498302331          -1.0816662497           1.6227831719
  C38           1.4880852728          -5.2462485161          -0.3330495334
  H39           0.8170456292          -5.6116700228           0.4495304012
  H40           0.8926474464          -4.9867640339          -1.2119124292
  H41           2.1908097422          -6.0445703172          -0.5965510130
  C42           2.8105219970          -0.7933408649           2.7973898566
  H43           1.9332700257          -0.2827462331           3.2023425188
  H44           3.6110787598          -0.7832132072           3.5453526865
  H45           3.1510979370          -0.2537256520           1.9091237568

E_scf: -955.43873523176 Hartrees
ZPE: 1017.35 kJ/mol
frequencies    28.43    41.26    51.06    52.80    63.02    66.25    71.86


4A-R,S

Final geometry
  N1            2.1189888119          -4.1317619525           0.2367162828
  H2            2.7003178477          -3.8314285669          -0.5486955747
  C3            3.0605197925          -4.4368108805           1.3695029390
  C4            3.5000687711          -3.1133703888           2.0539540266
  N5            2.2998222388          -2.3385616162           2.5454860891
  Ag6           0.7856186117          -2.2736654852           0.7764879585
  C7           -0.9290474276          -0.6729857620           0.4815979047
  C8           -1.0079450890          -1.5418688970          -0.5701504432
  H9           -0.5283213476          -1.3205188615          -1.5207562056
  H10          -0.3825057331           0.2636687137           0.3989298803
  H11          -1.6912304824          -2.3875783588          -0.5532472430
  H12           2.4797062680          -5.0298592026           2.0842605155
  H13           3.9196878106          -2.4720670360           1.2686168029
  C14           6.3295165643          -6.8728887108          -0.1005783753
  C15           6.2386237811          -5.5277992077          -0.4696377413
  C16           5.1990838361          -4.7363888509           0.0190137690
  C17           4.2350870346          -5.2769297634           0.8854895901
  C18           4.3345674272          -6.6272910627           1.2463551718
  C19           5.3761078574          -7.4215980240           0.7590552101
  H20           7.1396886679          -7.4882013514          -0.4805365560
  H21           6.9797033860          -5.0937536304          -1.1344874957
  H22           5.1538611064          -3.6886778942          -0.2737127501
  H23           3.5955763870          -7.0615501571           1.9169332011
  H24           5.4388324218          -8.4661097802           1.0506641942
  C25           6.5271858184          -3.4028007806           5.1421560840
  C26           6.5579694261          -2.3701540089           4.2025522315
  C27           5.5848822627          -2.3079762608           3.2039620291
  C28           4.5682750500          -3.2716634594           3.1262377188
  C29           4.5503747356          -4.3072757406           4.0739901917
  C30           5.5224534036          -4.3713211279           5.0743463636
  H31           7.2839878674          -3.4569033676           5.9191550701
  H32           7.3407358222          -1.6182202756           4.2411014517
  H33           5.6235636063          -1.5063495143           2.4679517945
  H34           3.7842865521          -5.0770486507           4.0349975193
  H35           5.4955791270          -5.1811676707           5.7978383505
  H36          -1.5468185180          -0.8024274448           1.3672825272
  C37           1.3612061158          -5.3255349590          -0.2184098310
  H38           0.6692698387          -5.6345120445           0.5701338147
  H39           0.7828477862          -5.0606949437          -1.1068902463
  H40           2.0231976202          -6.1654708814          -0.4581715562
  H41           2.6354569683          -1.3962309299           2.7457728651
  C42           1.6533902533          -2.8412931407           3.7851223157
  H43           0.8565290918          -2.1460451136           4.0612612194
  H44           1.2033042771          -3.8204014000           3.6014733657
  H45           2.3588055753          -2.9273105369           4.6174656982

E_scf: -955.43464133410 Hartrees
ZPE: 1017.97 kJ/mol
frequencies    31.16    44.64    50.59    54.14    62.94    67.87    74.03


4A-S,S

Final geometry
  N1        2.0908305746     -4.2591555363     -0.0082038437 
  C2        2.9741666010     -4.6028906992      1.1711736615 
  C3        3.4187397045     -3.2989126856      1.8875493756 
  N4        2.2003476867     -2.5527106082      2.3866503501 
  Ag5       0.5980913229     -2.5952542209      0.6864730539 
  C6       -1.2998769473     -1.1922383888      0.5854365440 
  C7       -1.3657769731     -2.0282302186     -0.4936161867 
  H8       -0.9905713380     -1.7221180118     -1.4673738796 
  H9       -0.8697761050     -0.1969083424      0.5019643960 
  H10      -1.9474546372     -2.9464910553     -0.4611598485 
  H11       2.3047846340     -5.1434481462      1.8502247613 
  H12       3.8416673647     -2.6299982439      1.1294162181 
  C13       6.0444452566     -7.4178855218     -0.0245084414 
  C14       6.3096384240     -6.0472475179     -0.0863580594 
  C15       5.3424875156     -5.1243866457      0.3147104413 
  C16       4.0944206045     -5.5586665173      0.7854827742 
  C17       3.8400273653     -6.9373982116      0.8442556304 
  C18       4.8056761383     -7.8631326825      0.4436222385 
  H19       6.8004087441     -8.1340183331     -0.3335485198 
  H20       7.2730727192     -5.6942684759     -0.4427808601 
  H21       5.5754969690     -4.0642430140      0.2708081562 
  H22       2.8801575151     -7.2928614979      1.2175617017 
  H23       4.5924155131     -8.9267309039      0.5036119319 
  C24       6.3753724033     -3.6152206648      5.0398755216 
  C25       6.3633398995     -2.5191582297      4.1738600105 
  C26       5.4151574304     -2.4504752175      3.1520416266 
  C27       4.4672067140     -3.4695743161      2.9775832275 
  C28       4.4892414338     -4.5660174773      3.8527021049 
  C29       5.4370731664     -4.6381749891      4.8756275504 
  H30       7.1140482427     -3.6756829485      5.8340027318 
  H31       7.0934976741     -1.7230731859      4.2880666944 
  H32       5.4198223917     -1.5976958725      2.4744106128 
  H33       3.7783202780     -5.3792265372      3.7350811100 
  H34       5.4444662936     -5.4971290916      5.5408544347 
  H35      -1.8279275369     -1.4206693171      1.5083767391 
  H36       1.5760828973     -5.1094805859     -0.2370329181 
  H37       2.5023138562     -1.5926387054      2.5520164282 
  C38       1.6084136929     -3.0440991294      3.6593967000 
  H39       0.7830189545     -2.3806799852      3.9304419199 
  H40       1.2058723804     -4.0510744384      3.5216575015 
  H41       2.3360874022     -3.0666821410      4.4762119313 
  C42       2.7918090563     -3.8316658179     -1.2482159354 
  H43       3.5184193851     -4.5731186458     -1.5933100839 
  H44       2.0410087847     -3.6732260987     -2.0267005021 
  H45       3.3116901088     -2.8853999816     -1.0773165784 

E_scf: -955.43092807342 Hartrees
ZPE: 1018.20 kJ/mol
frequencies    31.57    49.48    50.94    53.50    65.71    67.50    75.90

5A-R,R
  N1            1.2237165965           -6.1465639058           -6.6010013101
  H2            1.8270152207           -6.6238959575           -7.2750517998
  C3            2.0091058152           -5.0306580388           -5.9909781282
  C4            2.2522599254           -3.9076230113           -7.0375341285
  N5            0.9528159548           -3.4005851866           -7.5746564547
  H6            0.5138643261           -2.8288315675           -6.8489400121
  Ag7          -0.5413117185           -5.2210475353           -7.8936837145
  C8           -2.3868386842           -6.4009472363           -8.8717627936
  C9           -2.7437676242           -5.0872124819           -8.8350149904
  H10          -3.3193615060           -4.6856586620           -8.0032981451
  H11          -2.5880073083           -4.4246411767           -9.6819232468
  H12           1.3699648661           -4.6187982376           -5.1967888062
  H13           2.7723815115           -4.3561467638           -7.8960471002
  H14          -1.9314903672           -6.8338626630           -9.7601758514
  C15           0.7515587492           -7.1664412641           -5.6137611965
  H16           1.6070695674           -7.6649481662           -5.1388609727
  H17           0.2147331343           -6.6261703972           -4.8275577562
  C18           1.0980839986           -2.5472744120           -8.7952788751
  H19           1.7092627276           -1.6621577643           -8.5736281984
  H20           1.6429909976           -3.1398330036           -9.5369196111
  C21          -2.6858444358           -1.2576160536          -10.4464189214
  C22          -1.8527102873           -2.1069929716          -11.1796463042
  C23          -0.6363900814           -2.5342643232          -10.6366592285
  C24          -0.2341425676           -2.1101881065           -9.3622799710
  C25          -1.0703807380           -1.2415040497           -8.6426762962
  C26          -2.2919082208           -0.8254149230           -9.1755222034
  H27          -2.1421403973           -2.4289885688          -12.1763181493
  H28          -2.9267152726           -0.1502977462           -8.6085596517
  C29          -1.8289697359          -10.1848586568           -7.3289854935
  C30          -2.3066644564           -9.3403646828           -6.3232036976
  C31          -1.4747703846           -8.3536649798           -5.7839365111
  C32          -0.1551396655           -8.2065306415           -6.2339243463
  C33           0.3199058852           -9.0726012443           -7.2320764011
  C34          -0.5128343128          -10.0484832109           -7.7831187645
  H35          -3.3210959245           -9.4541024418           -5.9507814097
  H36          -0.1296493019          -10.7143055417           -8.5513442025
  C37           3.1191069260           -2.7748257755           -6.4640891516
  H38           3.2135943635           -1.9502503420           -7.1751391826
  H39           2.6821846654           -2.3770489469           -5.5388972813
  H40           4.1322740533           -3.1162205343           -6.2402006427
  C41           3.3269043349           -5.5183467845           -5.3675831224
  H42           3.8145246988           -4.7284447878           -4.7918805878
  H43           3.1570014974           -6.3504830480           -4.6800590568
  H44           4.0269020497           -5.8557118459           -6.1430588268
  H45           1.3534631856           -9.0042847136           -7.5687415911
  H46          -1.8484881253           -7.7065366039           -4.9928047323
  H47          -2.4718146312          -10.9548313645           -7.7460800861
  H48          -3.6288658630           -0.9211396343          -10.8678245327
  H49           0.0142342040           -3.1856763749          -11.2170400950
  H50          -0.7593543166           -0.8669572837           -7.6684002561
  H51          -2.6567610415           -7.0937391401           -8.0795922263

E_scf: -1034.07256116551 Hartrees
ZPE: 1166.86 kJ/mol
frequencies     9.71    33.37    35.40    41.66    51.51    53.13    56.61


5A-R,S

Final geometry
  N1            3.5193293216          -2.2702003335           0.9578064021
  C2            4.5053184972          -3.3607862990           1.2329819495
  C3            4.1317629107          -4.0905274939           2.5516598876
  N4            2.7399932658          -4.6343659329           2.4836501260
  Ag5           1.3543138007          -2.8718646281           1.7431338046
  C6           -0.9260074751          -2.6770660641           2.4107976891
  C7           -0.6159255126          -1.5192164250           1.7616030179
  H8           -0.3017373714          -0.6324659480           2.3071745277
  H9           -0.8733358876          -2.7455762970           3.4951515294
  H10          -0.7987861842          -1.3903759589           0.6984540210
  H11           4.4069970917          -4.0700862225           0.4017567851
  H12           4.0898036426          -3.3246303715           3.3395896652
  H13          -1.3684746145          -3.5232425786           1.8909053348
  H14           2.4356764188          -4.8237129011           3.4395105572
  H15           3.7587537398          -1.4748870423           1.5554013986
  C16           5.9473782045          -2.8326228139           1.2656916221
  H17           6.6736663612          -3.6485560331           1.3024531955
  H18           6.1723927950          -2.2443339201           0.3716779929
  H19           6.1115577119          -2.1937869238           2.1433848188
  C20           5.1672628731          -5.1457229787           2.9712051255
  H21           4.8018764413          -5.7137094925           3.8341667169
  H22           5.3850524722          -5.8550503056           2.1653241401
  H23           6.1079597589          -4.6755350434           3.2685184261
  C24           2.5503201349          -5.8996174901           1.7087489795
  H25           2.9479338320          -5.7400631994           0.7023278152
  H26           3.1200418129          -6.7200544581           2.1636587264
  C27          -1.6611527919          -6.8595175710           1.5363432070
  C28          -0.9068621263          -7.2059386005           2.6622073723
  C29           0.4577036419          -6.9116487355           2.7080815348
  C30           1.0831615356          -6.2584035541           1.6359051737
  C31           0.3200358894          -5.9220348090           0.5079744610
  C32          -1.0446535080          -6.2223024921           0.4553377400
  H33          -2.7192623810          -7.1018921317           1.4947525041
  H34          -1.3776421106          -7.7182933174           3.4964731500
  H35           1.0429007713          -7.2091930164           3.5766814653
  H36           0.8027920804          -5.4515130027          -0.3472999816
  H37          -1.6195478027          -5.9763758756          -0.4334282134
  C38           3.5314737779          -1.7801138400          -0.4553940332
  H39           4.5303915703          -1.4115073668          -0.7261635370
  H40           3.3156970530          -2.6405956699          -1.0964116646
  C41           0.5914218929           1.3276425370          -1.0768847238
  C42           0.4017902308           0.0626260348          -1.6394645912
  C43           1.3519986735          -0.9431514043          -1.4355392397
  C44           2.5043855633          -0.6934066566          -0.6769791435
  C45           2.6942444288           0.5867656721          -0.1326887608
  C46           1.7407530095           1.5887058893          -0.3230450842
  H47          -0.1430118536           2.1116841055          -1.2380389296
  H48          -0.4767774123          -0.1380935546          -2.2467205675
  H49           1.2087455697          -1.9221792865          -1.8890800909
  H50           3.6020844093           0.8109542562           0.4256810968
  H51           1.9023002406           2.5763339657           0.0997954485

E_scf: -1034.07350953674 Hartrees
ZPE: 1167.44 kJ/mol
frequencies    20.23    33.53    38.19    48.60    53.28    55.81    60.46


5A-S,S

Final geometry
  N1            3.4008161827          -2.4323519023           0.9790007077
  C2            4.3388763656          -3.5889291186           1.1519631457
  C3            3.9837966229          -4.3609048412           2.4528870224
  N4            2.5963869082          -4.9194374634           2.3468576348
  Ag5           1.2072355812          -3.2114201717           1.4471987332
  C6           -1.1793607438          -3.1720035217           1.5877810483
  C7           -0.8253440233          -2.1548132015           0.7524852211
  H8           -0.6874180573          -1.1400706728           1.1167140426
  H9           -1.3443065283          -2.9933577695           2.6483537118
  H10          -0.8040465554          -2.2956490251          -0.3261669830
  H11           4.1214723424          -4.2516249437           0.3047478860
  H12           3.9261476993          -3.6272730010           3.2668489021
  H13          -1.4429042156          -4.1565169958           1.2102148291
  H14           3.3953505458          -2.1796786263          -0.0098162226
  H15           2.2527697473          -5.0829206881           3.2938524656
  C16           3.7410251416          -1.1911545653           1.7454651200
  H17           4.6857552589          -0.7664708664           1.3830613684
  H18           3.8895016607          -1.4734706874           2.7915485410
  C19           0.5633650980           1.7254202989           1.4471186005
  C20           0.7065006532           0.9626244935           2.6097677733
  C21           1.7363192185           0.0213898443           2.7047588289
  C22           2.6360262906          -0.1637486870           1.6448516426
  C23           2.4927653523           0.6185818735           0.4888056686
  C24           1.4598755590           1.5525308196           0.3866143101
  H25          -0.2299139117           2.4640128249           1.3740858244
  H26           0.0298332463           1.1110636400           3.4469801436
  H27           1.8589161750          -0.5531903400           3.6212714150
  H28           3.2044326413           0.5131829457          -0.3285320670
  H29           1.3644698117           2.1571074401          -0.5108616722
  C30           5.8187655985          -3.1885749076           1.0601611537
  H31           6.4535313806          -4.0733347090           0.9636257408
  H32           5.9904309896          -2.5668194167           0.1743884489
  H33           6.1554897892          -2.6283376261           1.9388178283
  C34           5.0327820495          -5.4107290174           2.8483541884
  H35           4.6861770290          -5.9888130620           3.7121934654
  H36           5.2498688919          -6.1117886793           2.0354905943
  H37           5.9715856420          -4.9298008412           3.1353662785
  C38           2.4677559304          -6.2145638384           1.6059317007
  H39           2.9423606257          -6.0899402445           0.6284041620
  H40           3.0085339543          -7.0106938577           2.1334505253
  C41          -1.6835294242          -7.3101990423           1.0947390793
  C42          -1.0529767738          -7.5026808201           2.3286592317
  C43           0.2907389855          -7.1584270631           2.4890052345
  C44           1.0180338204          -6.6043403642           1.4244105342
  C45           0.3786504900          -6.4212733032           0.1897046839
  C46          -0.9641227163          -6.7743001937           0.0225479342
  H47          -2.7242249004          -7.5936505054           0.9654243912
  H48          -1.6027515085          -7.9366744775           3.1590276088
  H49           0.7811946652          -7.3414320036           3.4437421862
  H50           0.9415337795          -6.0255981452          -0.6542012676
  H51          -1.4410000432          -6.6463772782          -0.9455024257

E_scf: -1034.07181071926 Hartrees
ZPE: 1168.67 kJ/mol
frequencies    23.78    36.75    43.58    52.42    56.81    57.47    62.67
 
6A-R,R

Final geometry
  C1            -0.0254998616           2.6853242903           0.8747905501
  H2            -0.9194633203           3.3147250766           0.7704433056
  H3             0.0184857303           2.3489557351           1.9156365909
  C4            -0.0183484016          -2.6820590611          -0.8802664317
  H5            -0.9110061527          -3.3134257914          -0.7770666699
  H6             0.0252562778          -2.3440191489          -1.9205763467
  C7             3.5341651217          -4.9472255329           0.0941210757
  C8             3.4311511978          -4.3023180704          -1.1415520164
  C9             2.2853652113          -3.5619385046          -1.4509226713
  C10            1.2269056364          -3.4662107234          -0.5362154373
  C11            1.3329437592          -4.1349092187           0.6938301918
  C12            2.4815958075          -4.8625611307           1.0116969275
  H13            4.2352693070          -4.3835565183          -1.8681254316
  H14            2.5481055686          -5.3780337233           1.9658057807
  C15            3.5216526654           4.9576570725          -0.1019031470
  C16            3.4203400755           4.3134919546           1.1342833048
  C17            2.2763176269           3.5707491649           1.4444129159
  C18            1.2181090232           3.4715818231           0.5297921070
  C19            1.3223977021           4.1395158340          -0.7007667165
  C20            2.4692098113           4.8697339553          -1.0193018745
  H21            4.2243489599           4.3973444885           1.8606839513
  H22            2.5342554611           5.3847737545          -1.9737421391
  N23           -0.1705803104          -1.4593097441          -0.0274616030
  C24           -1.4233964303          -0.7007281394          -0.3425343516
  C25           -1.4248658500           0.6992110784           0.3410424388
  N26           -0.1749395080           1.4612055958           0.0237261002
  Ag27           1.6860025821           0.0023496573           0.0019809518
  C28            3.9761753373           0.6482636888          -0.1902013669
  C29            3.9752932984          -0.6515888734           0.2188880332
  H30            4.0424735586          -0.9094397365           1.2739008662
  H31            4.0433796187           1.4736668762           0.5129121192
  H32            4.0407540028          -1.4774191792          -0.4839081539
  H33           -1.4082369032          -0.5443044307          -1.4279616450
  H34           -1.4075968431           0.5435656262           1.4265431456
  C35           -4.9485209147          -3.0133157181           0.6702090696
  C36           -4.0482727768          -2.6326096163           1.6700662751
  C37           -2.9197797692          -1.8790894002           1.3438578620
  C38           -2.6737052922          -1.4959365903           0.0156056410
  C39           -3.5806547508          -1.8848844074          -0.9776458986
  C40           -4.7128982658          -2.6372350359          -0.6539454255
  H41           -5.8273931091          -3.5991873361           0.9234763005
  H42           -4.2259398892          -2.9192286956           2.7028911902
  H43           -2.2354451183          -1.5857123763           2.1393974826
  H44           -3.4046460528          -1.5925530496          -2.0104307397
  H45           -5.4070389201          -2.9297606131          -1.4366638315
  C46           -4.9596202133           2.9981456138          -0.6695368150
  C47           -4.7192479050           2.6271601856           0.6552369110
  C48           -3.5837398220           1.8795556329           0.9783639492
  C49           -2.6781997720           1.4902267187          -0.0160142136
  C50           -2.9291035114           1.8680817182          -1.3448580155
  C51           -4.0608432251           2.6169717719          -1.6705472789
  H52           -5.8409836889           3.5804535386          -0.9223732713
  H53           -5.4121964536           2.9200616570           1.4388718638
  H54           -3.4040122032           1.5912610317           2.0116285777
  H55           -2.2458141805           1.5744357925          -2.1412390244
  H56           -4.2420027049           2.8998042003          -2.7038138750
  H57            4.0494159801           0.9059640060          -1.2448931097
  H58           -0.2418148078          -1.7819987696           0.9404261097
  H59            0.4937659526           4.1100833196          -1.4068934839
  H60            2.1960722270           3.0815926825           2.4134856648
  H61            4.4077287352           5.5378413353          -0.3437770606
  H62            2.2037697516          -3.0725387053          -2.4197462389
  H63            0.5043270422          -4.1080969018           1.4000895760
  H64            4.4217317911          -5.5253546361           0.3354396496
  H65           -0.2477574328           1.7824297111          -0.9444801695

E_scf: -1417.53849461804 Hartrees
ZPE: 1444.65 kJ/mol
frequencies     0.78    27.95    32.01    37.45    39.48    50.90    51.24


6A-R,S

Final geometry
  C1             0.6407144639           0.8491285394          -2.8053165418
  H2             0.3210786982           1.7724560330          -2.3132016445
  H3             1.7347938980           0.8042174895          -2.7464809638
  C4            -2.8512365723           1.6004695849           0.2796423417
  H5            -2.6960760098           1.8168061005           1.3453903479
  H6            -2.5004357325           2.4677384310          -0.2889474993
  C7            -7.0272151582           0.8418650604          -0.5394584842
  C8            -6.3178967103           1.7604557553          -1.3181305796
  C9            -4.9667548789           2.0057110646          -1.0531776692
  C10           -4.3130579192           1.3444886686          -0.0036147601
  C11           -5.0399804180           0.4379854774           0.7844745533
  C12           -6.3858437694           0.1815201280           0.5140916689
  H13           -6.8175521828           2.2944377906          -2.1220766437
  H14           -6.9380857314          -0.5184458873           1.1350258834
  C15           -0.7386136490           0.7735878143          -6.9032316516
  C16           -1.3143375631           1.6597314033          -5.9879386918
  C17           -0.8595127200           1.6910627539          -4.6655581675
  C18            0.1773081268           0.8447053500          -4.2449462419
  C19            0.7596103574          -0.0281404766          -5.1765413879
  C20            0.3015112898          -0.0687052271          -6.4953864334
  H21           -2.1038144703           2.3358201562          -6.3053276988
  H22            0.7651748709          -0.7452875167          -7.2078094994
  N23           -2.0046462275           0.4341565603          -0.1262223681
  C24           -0.5530446784           0.6234611431           0.2069777036
  C25            0.3122068198          -0.3936197625          -0.5912379611
  N26            0.0320556775          -0.3000187406          -2.0667038899
  Ag27          -2.3057337652          -0.3456436718          -2.3479549847
  C28           -3.4069956581          -1.3013191935          -4.2350116982
  C29           -4.3840501329          -0.9471436354          -3.3523977433
  H30           -4.8000998128          -1.6645377094          -2.6489407254
  H31           -3.0163488719          -2.3160911978          -4.2641979888
  H32           -4.8826320852           0.0167589899          -3.4060392014
  H33            0.4008804926          -1.1514496174          -2.4928820359
  H34           -0.3042820437           1.6369865411          -0.1249272638
  H35           -0.0479986836          -1.3947883797          -0.3230130068
  C36            0.0230494439           0.4028929329           4.4989161514
  C37           -0.3342184856          -0.7419478218           3.7801115300
  C38           -0.5026835063          -0.6750826547           2.3964065082
  C39           -0.3159297272           0.5356195750           1.7095195732
  C40            0.0380167179           1.6765690766           2.4410447002
  C41            0.2089187234           1.6125109695           3.8265320055
  H42            0.1558923082           0.3504767793           5.5756638384
  H43           -0.4768832226          -1.6875738400           4.2956247181
  H44           -0.7711831101          -1.5812694941           1.8552155842
  H45            0.1862380064           2.6224072164           1.9240142312
  H46            0.4855284119           2.5071514250           4.3771458080
  C47            4.5698505702          -0.3716392295           0.2339982216
  C48            3.8705183968          -1.5741020171           0.1072938027
  C49            2.4962592628          -1.5583456332          -0.1395594111
  C50            1.7992002897          -0.3475905298          -0.2643543717
  C51            2.5128656420           0.8541794393          -0.1322766150
  C52            3.8871024206           0.8419964811           0.1145589148
  H53            5.6383149916          -0.3789710471           0.4294185038
  H54            4.3905023247          -2.5227108510           0.2068826702
  H55            1.9563539675          -2.5001430552          -0.2249924162
  H56            2.0018935148           1.8099538097          -0.2133422753
  H57            4.4228992330           1.7815282253           0.2171579385
  H58           -3.0834904596          -0.6312286805          -5.0276780054
  H59           -2.3337051083          -0.3656241625           0.4203938964
  H60            1.5873188450          -0.6675730423          -4.8742766184
  H61           -1.2930360161           2.4005544513          -3.9621733356
  H62           -1.0848537791           0.7518191475          -7.9327009330
  H63           -4.4215413475           2.7331318204          -1.6519005057
  H64           -4.5580008703          -0.0547604623           1.6276741110
  H65           -8.0779546208           0.6529917287          -0.7406698397

E_scf: -1417.53582114565 Hartrees
ZPE: 1445.19 kJ/mol
frequencies    17.71    30.30    35.00    38.85    49.01    50.00    50.81


6A-S,S

Final geometry
  C1            -0.5249169476           2.6573981671           1.3414288774
  H2            -0.7877612313           2.0993592278           2.2446439780
  H3            -0.1584996112           3.6400075429           1.6608524139
  C4             2.4463908569          -1.5325136831           0.8006303838
  H5             3.0245616444          -0.7905552825           0.2419887412
  H6             3.0926929887          -1.9172054318           1.5981859707
  C7             1.2004212640          -4.7317592780          -1.8291410135
  C8             1.1038900205          -4.8831340374          -0.4414105008
  C9             1.5164372419          -3.8524892463           0.4053276023
  C10            2.0160160357          -2.6509436246          -0.1212407994
  C11            2.1133110385          -2.5111222153          -1.5129521002
  C12            1.7125165688          -3.5462948592          -2.3642970463
  H13            0.7248993825          -5.8100190547          -0.0200711452
  H14            1.8140061444          -3.4321008515          -3.4403176957
  C15           -3.9954081962           3.0589956025          -1.2081153007
  C16           -4.0081661063           2.1491965377          -0.1468834266
  C17           -2.8848577600           2.0207295337           0.6765922362
  C18           -1.7418074852           2.8025982650           0.4558423778
  C19           -1.7466733546           3.7252505072          -0.6020779517
  C20           -2.8618074626           3.8480083173          -1.4336259056
  H21           -4.8943318723           1.5514406834           0.0492448360
  H22           -2.8540691603           4.5701039617          -2.2453013028
  N23            0.5641137258           1.9072469441           0.6377317084
  C24            1.7961267960           1.6044262435           1.4556519330
  C25            1.5543888025           0.3251684071           2.3059346246
  N26            1.2575979696          -0.8402988597           1.3932957236
  Ag27          -0.2426406163          -0.1186709510          -0.2902926317
  C28           -1.6035237804          -1.5355372072          -1.6509106982
  C29           -1.7067399769          -0.2803356820          -2.1728731019
  H30           -2.5127445507           0.3917369148          -1.8899605442
  H31           -2.3356255011          -1.9070204432          -0.9368097698
  H32           -1.0671704690           0.0397273410          -2.9929635888
  H33            0.8620405509           2.4912612657          -0.1447245873
  H34            0.7635307894          -1.5374980782           1.9517563902
  H35            2.5559436347           1.3628707844           0.7034299102
  H36            0.6187916354           0.4674042311           2.8589613133
  C37            3.1789090845           5.1677720497           3.5047393388
  C38            2.3048772816           4.2957136465           4.1596907020
  C39            1.8645853737           3.1324004408           3.5256688227
  C40            2.2927949835           2.8216567879           2.2258753081
  C41            3.1714321960           3.7045548859           1.5797140228
  C42            3.6130293622           4.8693874407           2.2109157193
  H43            3.5229796169           6.0702123518           4.0016996002
  H44            1.9675535558           4.5175373261           5.1682175683
  H45            1.1964846353           2.4624019796           4.0595994949
  H46            3.5231133539           3.4736813377           0.5747857283
  H47            4.2987059316           5.5362445483           1.6958090809
  C48            4.5631588613          -0.7639959859           5.2330109321
  C49            3.2072726144          -0.9953515014           5.4766135860
  C50            2.2548832386          -0.6155864130           4.5285583715
  C51            2.6377328538          -0.0013382744           3.3264416376
  C52            4.0029080682           0.2250136732           3.0933293468
  C53            4.9573204149          -0.1520638884           4.0399684031
  H54            5.3073822084          -1.0531163291           5.9694045128
  H55            2.8895032273          -1.4630377944           6.4042098756
  H56            1.1986751943          -0.7895155477           4.7310104551
  H57            4.3314367247           0.7107205619           2.1787308585
  H58            6.0093295334           0.0367348233           3.8456408473
  H59           -0.8787368530          -2.2532665064          -2.0262426372
  H60           -0.8817076490           4.3660513103          -0.7658910250
  H61           -2.9067055709           1.3252225902           1.5140232285
  H62           -4.8689921262           3.1663504209          -1.8449449695
  H63            0.8949198187          -5.5400241273          -2.4876083552
  H64            2.5294056555          -1.5970997076          -1.9336548325
  H65            1.4690039080          -3.9927985057           1.4841336006

E_scf: -1417.53252345611 Hartrees
ZPE: 1445.63 kJ/mol
frequencies    23.46    31.30    36.92    41.70    50.30    53.61    55.48


7A-R,R

Final geometry
  N1            1.2716132156           -6.1609943498           -6.6481914160
  H2            1.8729492633           -6.5928858942           -7.3529873311
  C3            2.0431789390           -5.0514263450           -6.0084053856
  C4            2.2555637201           -3.8907284984           -7.0195696321
  N5            0.9388501607           -3.3748305558           -7.5048809378
  H6            0.5008493217           -2.8652717200           -6.7344845475
  Ag7          -0.5138480215           -5.2111978268           -7.8925318043
  C8           -2.3292481178           -6.3902355041           -8.9306748559
  C9           -2.7251408517           -5.0915041990           -8.8193099704
  H10          -3.3077713825           -4.7558717386           -7.9634618511
  H11          -2.5938290436           -4.3773265034           -9.6280522037
  H12           1.4047709401           -4.6769143980           -5.1950846708
  H13           2.7563909505           -4.3055090093           -7.9063064873
  H14          -1.8660825315           -6.7565951182           -9.8447015324
  C15           0.8552488969           -7.2373859344           -5.6892296845
  H16           1.7383656007           -7.7754940584           -5.3223131580
  H17           0.4190992416           -6.7279475684           -4.8283760457
  C18           1.0538326009           -2.4278154061           -8.6635891477
  H19           1.5615315092           -1.5076610655           -8.3481575819
  H20           1.7074495705           -2.9125296406           -9.3906886395
  C21          -2.7269403840           -1.3585731090          -10.5277095844
  C22          -1.8255234102           -2.2206631859          -11.1639180468
  C23          -0.6084453406           -2.5866621611          -10.5759835429
  C24          -0.2767742052           -2.0796896913           -9.2982573665
  C25          -1.1725136933           -1.2028834626           -8.6447910892
  C26          -2.3800940643           -0.8648196850           -9.2657865205
  H27          -2.0692763739           -2.6067032270          -12.1519085630
  H28          -3.0617512977           -0.1872283631           -8.7554210936
  C29          -1.9570777126          -10.1402093421           -7.2946938634
  C30          -2.3591729278           -9.1928241733           -6.3454795770
  C31          -1.4732995506           -8.2409322693           -5.8257240311
  C32          -0.1319258968           -8.2269107815           -6.2735219443
  C33           0.2926808388           -9.1819308800           -7.2251773054
  C34          -0.6258193308          -10.1130246920           -7.7225646089
  H35          -3.3871133797           -9.2045573159           -5.9880299201
  H36          -0.2879911049          -10.8455484650           -8.4530230260
  C37           3.1328283883           -2.7733949663           -6.4321890121
  H38           3.2169453012           -1.9329831077           -7.1256269818
  H39           2.7113920836           -2.3968631089           -5.4909688087
  H40           4.1487614546           -3.1219834192           -6.2327048353
  C41           3.3730326524           -5.5373582245           -5.4098358017
  H42           3.8542855279           -4.7571908211           -4.8155841157
  H43           3.2182782243           -6.3908240529           -4.7452850969
  H44           4.0714844303           -5.8433599400           -6.1996501476
  C45           1.7192047829           -9.2351568370           -7.7350795111
  H46           1.9328762749          -10.2101777909           -8.1821350406
  H47           1.9065169175           -8.4860378943           -8.5182882008
  H48           2.4560686340           -9.0738292676           -6.9395315041
  C49          -1.9891654240           -7.2687804815           -4.7821365569
  H50          -1.5033280243           -7.4139311450           -3.8090943014
  H51          -1.8300819347           -6.2203876494           -5.0685245634
  H52          -3.0635016235           -7.4054551520           -4.6289690522
  C53          -2.9188179251          -11.1845998452           -7.8090755479
  H54          -2.6765539480          -11.4831946063           -8.8342309345
  H55          -2.8796986236          -12.0893644438           -7.1884088564
  H56          -3.9521171453          -10.8230110598           -7.7918678708
  C57          -4.0142854432           -0.9434450298          -11.1990698488
  H58          -4.7984539284           -0.7293597564          -10.4655711419
  H59          -3.8670667506           -0.0325898018          -11.7940702362
  H60          -4.3820060857           -1.7194524196          -11.8783403245
  C61           0.3188767447           -3.5055603762          -11.3480490135
  H62           1.2555545245           -3.0059007819          -11.6254805936
  H63           0.5903252534           -4.4048488609          -10.7786072383
  H64          -0.1557391340           -3.8380327328          -12.2756839586
  C65          -0.8745041091           -0.6120646380           -7.2810078744
  H66          -1.5067374062            0.2601342542           -7.0921891113
  H67          -1.0768788389           -1.3247093907           -6.4680393319
  H68           0.1675108277           -0.2860120853           -7.1827225903
  H69          -2.5734175986           -7.1353450103           -8.1781163945

E_scf: -1269.96886767700 Hartrees
ZPE: 1605.56 kJ/mol
frequencies     8.40    19.69    21.75    31.31    42.48    45.05    49.65


7A-R,S

Final geometry
  N1            1.4845278936           -6.6505239931           -7.3409722587
  H2            1.1079067157           -7.5190346625           -6.9618859017
  C3            2.1224584293           -5.9086160539           -6.2066807612
  C4            2.2179005861           -4.3910868155           -6.5286196530
  N5            0.8338662128           -3.8527096483           -6.7053401074
  H6            0.3794635253           -3.8767069000           -5.7900699743
  Ag7          -0.4328004706           -5.4126710672           -7.9569290854
  C8           -2.6352356679           -5.1422322492           -8.8308633496
  C9           -2.2825732405           -6.4435625610           -9.0360494721
  H10          -1.8314213234           -6.7747584055           -9.9685081422
  H11          -2.5675455836           -7.2213750964           -8.3307638907
  H12           1.4094454978           -6.0082893978           -5.3749116096
  H13           2.7174213597           -4.2668593642           -7.4981704556
  H14          -3.2052817396           -4.8361003789           -7.9570133962
  C15           2.3864879553           -7.0340616750           -8.4774461076
  H16           2.8376909122           -6.1177799392           -8.8616159069
  H17           3.2044558398           -7.6639591274           -8.1093600451
  C18           0.7589639623           -2.4398247321           -7.1975532061
  H19           1.2406176535           -1.7626882535           -6.4801326798
  H20           1.3472397998           -2.3975968647           -8.1158102480
  C21          -3.3310721025           -1.1371574511           -7.9090056309
  C22          -2.4419863540           -1.3360893895           -8.9713583763
  C23          -1.1210959797           -1.7512472337           -8.7666345735
  C24          -0.6676303113           -1.9914503248           -7.4487596120
  C25          -1.5457449103           -1.7736079318           -6.3625358348
  C26          -2.8591946864           -1.3599921509           -6.6120154940
  H27          -2.7809968641           -1.1452629338           -9.9877690667
  H28          -3.5256509696           -1.1922985950           -5.7680897014
  C29           0.1552370627           -9.1058906559          -11.5808499506
  C30           0.4817292746           -7.7515997025          -11.7114613425
  C31           1.2098948134           -7.0686530850          -10.7292862454
  C32           1.6209281422           -7.7565552786           -9.5666889740
  C33           1.3214305685           -9.1315294731           -9.4290652480
  C34           0.5930406504           -9.7773234498          -10.4335304059
  H35           0.1804293843           -7.2171606126          -12.6103710082
  H36           0.3734107700          -10.8372921087          -10.3233847356
  C37           3.0137298596           -3.6268444773           -5.4600983341
  H38           3.0295626459           -2.5541041309           -5.6691083990
  H39           2.5780616433           -3.7726819490           -4.4629453996
  H40           4.0540396300           -3.9603757917           -5.4261332149
  C41           3.4526274120           -6.5291279294           -5.7524732157
  H42           3.7503561840           -6.1392282161           -4.7758630253
  H43           3.3476106424           -7.6149419242           -5.6499600096
  H44           4.2673374230           -6.3312109191           -6.4569294957
  C45           1.7909989803           -9.9450170368           -8.2385159221
  H46           1.5500002231          -11.0022339222           -8.3778627737
  H47           2.8761171626           -9.8740488093           -8.0945657130
  H48           1.3186888637           -9.6381079822           -7.2949397082
  C49           1.5695534770           -5.6161028578          -10.9715391318
  H50           1.2683843135           -4.9624171004          -10.1413662265
  H51           2.6503342887           -5.4803659973          -11.1070990377
  H52           1.0794183952           -5.2417035800          -11.8748802931
  C53          -0.6479148476           -9.8221684757          -12.6404437756
  H54          -0.3342043066          -10.8663587062          -12.7406012075
  H55          -1.7169928822           -9.8278266623          -12.3892134676
  H56          -0.5435649508           -9.3390174607          -13.6169924008
  C57          -4.7398129725           -0.6501137858           -8.1514064227
  H58          -5.4287085201           -1.0157879713           -7.3829146698
  H59          -4.7821514861            0.4467369660           -8.1311296211
  H60          -5.1137732456           -0.9717915259           -9.1288491235
  C61          -0.2152058485           -1.8952297057           -9.9741871536
  H62           0.6290590009           -1.1955872513           -9.9382466128
  H63           0.2065958072           -2.9038099250          -10.0694772504
  H64          -0.7680488237           -1.6856907751          -10.8944851478
  C65          -1.1210434944           -1.9676351499           -4.9195323113
  H66          -1.7592306077           -1.3832205872           -4.2505451674
  H67          -1.2131926843           -3.0150390115           -4.5954592137
  H68          -0.0871992480           -1.6528398043           -4.7376830658
  H69          -2.4842498096           -4.3821513819           -9.5923169742

E_scf: -1269.96708432502 Hartrees
ZPE: 1606.12 kJ/mol
frequencies    13.75    17.76    22.62    36.05    43.12    46.47    54.50


7A-S,S

Final geometry
  N1            1.7426801968           -6.3097391771           -6.4553797484
  H2            1.6480622086           -6.8011286474           -5.5669758878
  C3            2.4951590440           -5.0394462006           -6.1914623483
  C4            2.1853725850           -4.0072813864           -7.3101920881
  N5            0.7275991020           -3.6562373144           -7.2810379602
  H6            0.4775889763           -3.3040514448           -8.2047615841
  Ag7          -0.4627780341           -5.6895617870           -7.0577332830
  C8           -2.3350756222           -7.1589538143           -7.0492224930
  C9           -2.7744265251           -5.9711022617           -7.5562115737
  H10          -3.2335814269           -5.2141197344           -6.9249424426
  H11          -2.8063054918           -5.7970222264           -8.6296511513
  H12           2.0667448586           -4.6513512678           -5.2585149124
  H13           2.3303885960           -4.5130683200           -8.2733783719
  H14          -1.9923539567           -7.9647647226           -7.6938286013
  C15           2.3850048522           -7.2688409768           -7.4156941396
  H16           2.6098992714           -6.7146385784           -8.3282011528
  H17           3.3428829349           -7.6152540383           -7.0107753974
  C18           0.3230532109           -2.6023435203           -6.2901177693
  H19           0.7206523256           -2.8995059137           -5.3184222801
  H20           0.7966994369           -1.6481619815           -6.5482424762
  C21          -3.9958903808           -2.1363713281           -6.0933094110
  C22          -3.2489572820           -1.5312044274           -7.1104455551
  C23          -1.8584838726           -1.6618278012           -7.1865667225
  C24          -1.1814200917           -2.4387674516           -6.2185510642
  C25          -1.9173172771           -3.0489209798           -5.1783316213
  C26          -3.3086501823           -2.8929176562           -5.1378167082
  H27          -3.7615165120           -0.9300020574           -7.8585681856
  H28          -3.8670358600           -3.3579558998           -4.3275599692
  C29          -0.1835559860          -10.6670510923           -8.2930161937
  C30          -0.0725985870           -9.5974566775           -9.1881896976
  C31           0.7503862115           -8.4948283124           -8.9259197099
  C32           1.4879922304           -8.4511219829           -7.7216096322
  C33           1.4011500944           -9.5316549123           -6.8136586518
  C34           0.5673966187          -10.6137540120           -7.1135366967
  H35          -0.6247441287           -9.6306093968          -10.1255258444
  H36           0.5134731427          -11.4444855034           -6.4129965252
  C37           3.1058147727           -2.7783379598           -7.2885164810
  H38           2.7814644908           -2.0470645801           -8.0372778506
  H39           3.1172702875           -2.2823098002           -6.3122667464
  H40           4.1332959423           -3.0606554856           -7.5331805754
  C41           3.9961974992           -5.2604877405           -5.9546900549
  H42           4.4603119283           -4.3570797768           -5.5499878027
  H43           4.1520830197           -6.0623110759           -5.2244004664
  H44           4.5291069598           -5.5290817915           -6.8728436515
  C45           2.2003363051           -9.5686897271           -5.5259168243
  H46           2.1030642145          -10.5441085412           -5.0417855834
  H47           3.2695568006           -9.3944321755           -5.6968138729
  H48           1.8614129243           -8.8215773481           -4.7943918065
  C49           0.8446254559           -7.3985311691           -9.9697808291
  H50           0.6076556000           -6.4054181872           -9.5618770628
  H51           1.8492063332           -7.3337602698          -10.4070070205
  H52           0.1461644390           -7.5870376657          -10.7901815023
  C53          -1.0881544873          -11.8404654934           -8.5860498971
  H54          -0.6723835739          -12.7727554782           -8.1903540994
  H55          -2.0751545949          -11.7041555498           -8.1242550070
  H56          -1.2450647252          -11.9661308518           -9.6620050009
  C57          -5.4907269440           -1.9414592867           -6.0063013557
  H58          -5.9739772157           -2.7673072390           -5.4744276878
  H59          -5.7318460302           -1.0180320418           -5.4636885860
  H60          -5.9436791492           -1.8609234146           -6.9999570681
  C61          -1.1225707348           -0.9439103439           -8.3006873467
  H62          -0.3345748369           -0.2852582300           -7.9153280801
  H63          -0.6493043142           -1.6334158583           -9.0135645509
  H64          -1.8121494890           -0.3225194770           -8.8782413779
  C65          -1.2468552113           -3.8484379028           -4.0775125435
  H66          -1.9943617377           -4.2908993832           -3.4128231665
  H67          -0.6296619591           -4.6707306863           -4.4671091305
  H68          -0.5915597761           -3.2225793566           -3.4582148988
  H69          -2.4438068739           -7.3917943732           -5.9920646393

E_scf: -1269.96673839627 Hartrees
ZPE: 1606.42 kJ/mol
frequencies    19.98    21.61    24.86    32.23    43.43    45.88    52.96


8A-R,R

Final geometry
  C1            -2.9452845281          -1.4141219753          -0.4483192365
  H2            -3.4794911042          -0.5890442327           0.0398804915
  H3            -2.8676026135          -1.1538605753          -1.5052405649
  C4             2.6892635354          -1.9004545602          -0.1664114527
  H5             3.3514984548          -1.0442762473          -0.3470556135
  H6             2.6307742264          -2.0271080437           0.9159000456
  C7             4.3223200104          -5.4828406168          -2.0138482689
  C8             3.8984741833          -5.4864764211          -0.6792855831
  C9             3.3632858522          -4.3458295851          -0.0688419525
  C10            3.2398307495          -3.1515646685          -0.8173225192
  C11            3.6701089339          -3.1291082272          -2.1634094822
  C12            4.1962102595          -4.2926800220          -2.7368188461
  H13            4.0009713261          -6.3979520333          -0.0931640556
  H14            4.5269974267          -4.2636131915          -3.7732837262
  C15           -5.1595793861          -5.1267119833           0.0261946003
  C16           -4.6904064830          -4.7199354443          -1.2289180545
  C17           -3.9698718948          -3.5319963753          -1.4011751033
  C18           -3.6993564327          -2.7156818333          -0.2776128002
  C19           -4.1725845553          -3.1081957962           0.9949171030
  C20           -4.8865314701          -4.3053092248           1.1240810817
  H21           -4.9039888705          -5.3368378178          -2.0999227431
  H22           -5.2484371773          -4.5968297840           2.1082157838
  C23           -3.9240281207          -2.2825258831           2.2419423250
  H24           -4.6579124290          -2.5247562789           3.0162174099
  H25           -2.9345346979          -2.4865777439           2.6776628403
  H26           -3.9849159045          -1.2046725149           2.0569192973
  C27           -3.5204829034          -3.1567084611          -2.8004290632
  H28           -4.0080442446          -2.2408147095          -3.1571993622
  H29           -2.4364017103          -2.9891848993          -2.8628206835
  H30           -3.7691388032          -3.9518632739          -3.5093533692
  C31           -5.9688957006          -6.3921627154           0.1820526799
  H32           -5.8291266832          -6.8384338825           1.1720850855
  H33           -7.0411574168          -6.1868527914           0.0655549064
  H34           -5.6972706976          -7.1383382340          -0.5719128236
  C35            4.9333687391          -6.7137596403          -2.6400608159
  H36            4.7372443238          -6.7559246166          -3.7164825004
  H37            6.0232072339          -6.7194136145          -2.5070376567
  H38            4.5456666820          -7.6309697147          -2.1846679399
  C39            2.9514774062          -4.4328264714           1.3883765221
  H40            3.5650323768          -3.7866995370           2.0285649802
  H41            1.9040091050          -4.1413911817           1.5470880449
  H42            3.0651130389          -5.4558420266           1.7587924910
  C43            3.5728095494          -1.8847289724          -3.0240214794
  H44            4.2735048600          -1.9409243979          -3.8622575285
  H45            2.5711767628          -1.7682367164          -3.4640978139
  H46            3.7964899318          -0.9668763588          -2.4697387289
  N47            1.3001358261          -1.5599660724          -0.6254963311
  C48            0.7353057465          -0.3816801611           0.1063169703
  C49           -0.7842417721          -0.2078988231          -0.1891145499
  N50           -1.5388125362          -1.4744033641           0.0747401950
  Ag51          -0.2532295097          -3.3381901240          -0.6141238185
  C52           -0.9928520449          -5.6129873184          -0.6294271197
  C53            0.1120891494          -5.5602552244          -1.4256500219
  H54            0.0211440993          -5.4262764653          -2.5018008404
  H55           -1.9989386330          -5.5223246969          -1.0302785488
  H56            1.1075776505          -5.7791037914          -1.0484974464
  H57            0.8456193210          -0.6162199914           1.1721240799
  H58           -0.8970930454          -0.0165200212          -1.2632057655
  C59            2.9800175013           3.2296516804          -0.7466604148
  C60            2.2951329435           2.5706663495          -1.7725035901
  C61            1.5646776739           1.4143634152          -1.4940773224
  C62            1.5085116106           0.8986190839          -0.1892641346
  C63            2.1998895061           1.5654863188           0.8292162074
  C64            2.9299622199           2.7251741934           0.5548088984
  H65            3.5480250732           4.1301385361          -0.9621674395
  H66            2.3267022705           2.9579707432          -2.7871899391
  H67            1.0326572573           0.9199574066          -2.3060030148
  H68            2.1627293277           1.1794762371           1.8454797633
  H69            3.4595006372           3.2308645440           1.3573554408
  C70           -2.4976201753           3.1286064566           1.9880355379
  C71           -2.4860522604           3.1332495679           0.5913715909
  C72           -1.9261518251           2.0608340506          -0.1082823544
  C73           -1.3680794339           0.9743145166           0.5759493970
  C74           -1.3840652571           0.9797411396           1.9800020409
  C75           -1.9449042472           2.0477327548           2.6822158663
  H76           -2.9336691201           3.9605400185           2.5336581052
  H77           -2.9138398647           3.9686898345           0.0443389799
  H78           -1.9180328973           2.0720403610          -1.1959170242
  H79           -0.9528436290           0.1505478613           2.5396767820
  H80           -1.9475768070           2.0373524029           3.7687172804
  H81           -0.9131404153          -5.8824539058           0.4219888621
  H82            1.3685365977          -1.3036461954          -1.6126584451
  H83           -1.6040895291          -1.5869379709           1.0885865416

E_scf: -1653.43427436074 Hartrees
ZPE: 1883.01 kJ/mol
frequencies     9.39    22.78    26.41    26.97    33.56    41.76    43.81


8A-R,S

Final geometry
  C1             0.7282202091           0.7564750480          -2.8314908923
  H2             0.4709165990           1.7138177344          -2.3762718933
  H3             1.8082777255           0.6250177382          -2.7025270778
  C4            -2.9663265768           1.4316231242           0.4387057477
  H5            -2.7891590148           1.5499618338           1.5152204736
  H6            -2.6640026811           2.3666941627          -0.0365077679
  C7            -7.1611493580           0.5777950810          -0.3426031141
  C8            -6.4883775327           1.5892973658          -1.0380086929
  C9            -5.1416716089           1.8847061807          -0.7980644925
  C10           -4.4267915850           1.1340983867           0.1651087808
  C11           -5.0960660717           0.1200661544           0.8881074461
  C12           -6.4445765650          -0.1418181413           0.6177040391
  H13           -7.0322285759           2.1769607997          -1.7753384436
  H14           -6.9502005134          -0.9225494476           1.1827970996
  C15           -0.3723692426           0.6915647075          -7.0412640876
  C16           -0.8356907175           1.7015753662          -6.1901516793
  C17           -0.4843516734           1.7473489300          -4.8353852968
  C18            0.3531714684           0.7421991215          -4.3004400481
  C19            0.8478618609          -0.2732621678          -5.1512891204
  C20            0.4773384851          -0.2791890884          -6.5007453852
  H21           -1.4712167885           2.4867569849          -6.5953237877
  H22            0.8719788772          -1.0591267064          -7.1492201026
  C23            1.7697999946          -1.3716265536          -4.6574396191
  H24            2.3444773434          -1.7910880701          -5.4884128618
  H25            2.4859434154          -1.0206908530          -3.9070175033
  H26            1.2127124126          -2.2104280701          -4.2138845402
  C27           -0.9881497894           2.9070290074          -3.9982127220
  H28           -1.5128533436           2.5782189021          -3.0912928064
  H29           -0.1692836253           3.5616899200          -3.6735207623
  H30           -1.6872017386           3.5217790322          -4.5727180212
  C31           -0.7785748605           0.6467979263          -8.4954366288
  H32            0.0345345662           0.2712417370          -9.1253190374
  H33           -1.6384387623          -0.0198023613          -8.6455304103
  H34           -1.0649139388           1.6375760772          -8.8621499597
  C35           -8.6256852755           0.3038787337          -0.5895908458
  H36           -8.8763640480          -0.7441094080          -0.3954271532
  H37           -9.2545357021           0.9167604324           0.0694818774
  H38           -8.9102700132           0.5391824974          -1.6204881052
  C39           -4.5074906028           3.0277837090          -1.5666313273
  H40           -4.1916395023           3.8424595801          -0.9029999220
  H41           -3.6217301762           2.7155186730          -2.1350237153
  H42           -5.2200038084           3.4515296171          -2.2806786033
  C43           -4.4082458403          -0.7120533570           1.9531601944
  H44           -5.1426674839          -1.1138877463           2.6574957926
  H45           -3.8851463729          -1.5801698456           1.5247011532
  H46           -3.6750082162          -0.1420750938           2.5329093898
  N47           -2.0595433983           0.3646069889          -0.1009609407
  C48           -0.6080976383           0.6097734584           0.1939907697
  C49            0.2554417749          -0.4138783617          -0.5998385705
  N50           -0.0076717153          -0.3126919546          -2.0798940772
  Ag51          -2.3413164913          -0.1998411870          -2.3769317955
  C52           -3.4005078796          -0.8546561436          -4.3966810785
  C53           -4.4000812114          -0.5252620302          -3.5283718759
  H54           -4.9034025373          -1.2784805188          -2.9268980272
  H55           -3.0783275577          -1.8865974749          -4.5174637798
  H56           -4.8311716341           0.4717841635          -3.5048068887
  H57            0.2816870706          -1.2019950257          -2.4867617533
  H58           -0.3983295413           1.6200048049          -0.1755104433
  H59           -0.1249304250          -1.4095090652          -0.3369049779
  C60            0.1149107312           0.5346494611           4.4701903717
  C61           -0.2115951914          -0.6454033222           3.7943697441
  C62           -0.4300598599          -0.6253163634           2.4160588488
  C63           -0.3249662497           0.5726559024           1.6911806009
  C64           -0.0023791130           1.7489762863           2.3799460795
  C65            0.2186619873           1.7326854450           3.7599265882
  H66            0.2866684901           0.5186087325           5.5426426282
  H67           -0.2913925703          -1.5820265727           4.3391285018
  H68           -0.6747680417          -1.5571835046           1.9092167831
  H69            0.0795003639           2.6863732732           1.8331595694
  H70            0.4693314387           2.6548769526           4.2766760083
  C71            4.5078641978          -0.4812074633           0.2494241991
  C72            3.7941407643          -1.6681714631           0.0667536618
  C73            2.4211989290          -1.6237668186          -0.1849143946
  C74            1.7402636252          -0.3998556629          -0.2599943170
  C75            2.4683267831           0.7855881695          -0.0741968069
  C76            3.8408713148           0.7453022734           0.1791418148
  H77            5.5751126415          -0.5107384314           0.4495429979
  H78            4.3014632043          -2.6269357700           0.1271454398
  H79            1.8697698868          -2.5538831503          -0.3147139537
  H80            1.9686830933           1.7495320338          -0.1188279845
  H81            4.3878065623           1.6728068161           0.3242236464
  H82           -2.9882814944          -0.1316272347          -5.0967719671
  H83           -2.3166465721          -0.5029606466           0.3748915989

E_scf: -1653.42923323560 Hartrees
ZPE: 1883.33 kJ/mol
frequencies    16.66    20.27    24.43    28.24    37.88    38.32    50.37


8A-S,S

Final geometry
  C1            -0.5298878168           2.6689657873           1.3404520947
  H2            -0.7895375541           2.1114399378           2.2410825238
  H3            -0.1424501864           3.6379688544           1.6731964104
  C4             2.4594896283          -1.5436560191           0.8015415901
  H5             3.0427607380          -0.7949761722           0.2637745926
  H6             3.0968068499          -1.9160547570           1.6106778912
  C7             1.3132629815          -4.7893195157          -1.8578304258
  C8             1.2399807850          -4.9328679557          -0.4685245679
  C9             1.6050347143          -3.9019634476           0.4042855130
  C10            2.0566878516          -2.6716025412          -0.1261513430
  C11            2.1453100935          -2.5112207620          -1.5278613733
  C12            1.7675427608          -3.5669491299          -2.3665270548
  H13            0.8979292232          -5.8775646740          -0.0503133862
  H14            1.8481180396          -3.4379326722          -3.4443228881
  C15           -4.0342165355           3.2030131163          -1.1816261168
  C16           -4.0283328307           2.2633685321          -0.1444169724
  C17           -2.9110253282           2.0765109102           0.6788546741
  C18           -1.7486813829           2.8502735221           0.4587742328
  C19           -1.7422567622           3.8133234615          -0.5768167612
  C20           -2.8806759537           3.9705486436          -1.3749664386
  H21           -4.9240084319           1.6739353727           0.0424031932
  H22           -2.8694565900           4.7219954628          -2.1621175493
  C23           -0.5372097276           4.6880483211          -0.8627604252
  H24           -0.8308014795           5.5683969441          -1.4417023835
  H25           -0.0454722715           5.0431993523           0.0493515876
  H26            0.2214955719           4.1624256228          -1.4613431443
  C27           -3.0047888954           1.0627647345           1.8035198443
  H28           -2.2040435223           0.3105139895           1.7608815271
  H29           -2.9456809410           1.5379759041           2.7909295174
  H30           -3.9566888512           0.5256596938           1.7586089193
  C31           -5.2439908657           3.3804328460          -2.0684976615
  H32           -5.3729301416           4.4274139977          -2.3620613281
  H33           -5.1468521366           2.7948959365          -2.9925299713
  H34           -6.1596531976           3.0512600436          -1.5671934785
  C35            0.9537650839          -5.9318306650          -2.7776209305
  H36            0.6404601494          -5.5716482959          -3.7629021400
  H37            1.8152782601          -6.5949040213          -2.9310812592
  H38            0.1449636680          -6.5421722708          -2.3623372066
  C39            1.4890777987          -4.1482077632           1.8960034549
  H40            2.3280855581          -3.7281798333           2.4611888117
  H41            0.5657575419          -3.7214604981           2.3150188906
  H42            1.4556729164          -5.2211085167           2.1060716396
  C43            2.6630407108          -1.2344297926          -2.1626528913
  H44            2.5847631601          -1.2874243122          -3.2525079554
  H45            2.1035740762          -0.3448534429          -1.8385781603
  H46            3.7182302788          -1.0544918860          -1.9206945334
  N47            0.5537079098           1.9054160803           0.6358887575
  C48            1.7883548121           1.5950278280           1.4476506250
  C49            1.5413750944           0.3165039795           2.2972549518
  N50            1.2605000367          -0.8501340346           1.3807579937
  Ag51          -0.2407056829          -0.1184736751          -0.2861297243
  C52           -1.5765361639          -1.5445202024          -1.6450441785
  C53           -1.7528228456          -0.2766182256          -2.1172746865
  H54           -2.5764169458           0.3496144301          -1.7827281968
  H55           -2.2672028260          -1.9740678445          -0.9224418524
  H56           -1.1572515308           0.1005701007          -2.9460026978
  H57            0.8546241842           2.4843594098          -0.1480555823
  H58            0.7630682726          -1.5464872050           1.9357340890
  H59            2.5432134136           1.3474539461           0.6922601055
  H60            0.5981296398           0.4578930109           2.8377594899
  C61            3.2094545267           5.1513008692           3.4831297279
  C62            2.3281092088           4.2895418183           4.1424523773
  C63            1.8756361944           3.1283153643           3.5128410714
  C64            2.2981258828           2.8093001760           2.2133628443
  C65            3.1841960592           3.6815177931           1.5628605124
  C66            3.6382202505           4.8444663697           2.1891653603
  H67            3.5628229738           6.0523261022           3.9763365517
  H68            1.9944119483           4.5179790174           5.1508027391
  H69            1.2013943136           2.4665032817           4.0491234469
  H70            3.5308368986           3.4439957884           0.5577717971
  H71            4.3290455971           5.5031644204           1.6702582388
  C72            4.5093629766          -0.7746833797           5.2652564511
  C73            3.1492577967          -1.0000094265           5.4924532744
  C74            2.2104550552          -0.6180143907           4.5315616681
  C75            2.6105742465          -0.0084260600           3.3327250751
  C76            3.9792132672           0.2122341417           3.1164549278
  C77            4.9205776677          -0.1666989281           4.0756141701
  H78            5.2433420498          -1.0659279065           6.0112117656
  H79            2.8178908257          -1.4647386642           6.4168818807
  H80            1.1510925619          -0.7877798007           4.7204332804
  H81            4.3204054359           0.6939269878           2.2044349856
  H82            5.9757776901           0.0172256419           3.8937392886
  H83           -0.8333097845          -2.2159481624          -2.0683181391

E_scf: -1653.42751076548 Hartrees
ZPE: 1883.42 kJ/mol
frequencies    19.62    21.88    25.28    28.03    36.14    41.42    48.62



5B-R-si

Final geometry
  N1       -1.2953491722      1.3077868202      1.1157173323
  H2       -1.9968074462      0.9241405383      1.7530047638
  C3       -0.0953544685      1.6811516238      1.9206982980
  C4        0.6167539171      0.4067709801      2.4571788712
  N5        1.0078361202     -0.4950601223      1.3313096340
  H6        1.8167021827     -0.0821477588      0.8606596055
  Ag7      -0.6941700803     -0.4905847183     -0.3222618978
  C8       -0.8233623438     -1.9146674660     -2.3052715555
  C9       -1.9934144580     -1.2298151909     -2.1682139007
  H10      -2.8643286086     -1.6995044623     -1.7190770854
  C11       0.3723996829     -1.3998374137     -3.0765668874
  H12       1.2759754453     -1.8624392844     -2.6559880441
  H13      -0.7528356641     -2.9431899875     -1.9582228400
  H14      -2.1394854376     -0.2553748868     -2.6241670179
  O15       0.4147556175      0.0206150064     -2.8757523974
  H16       1.1169565866      0.3864264377     -3.4371666555
  C17       0.2749412027     -1.7540030594     -4.5658586649
  H18       0.2153471393     -2.8382303734     -4.7085828332
  H19      -0.6129421317     -1.2928047194     -5.0099530412
  H20       1.1644863475     -1.3992361170     -5.1009002197
  H21       0.5895411269      2.1769414994      1.2177235384
  H22      -0.1121774063     -0.1609078151      3.0530763656
  C23       1.8189554294      0.7696474847      3.3450099483
  H24       2.3836321424     -0.1204852998      3.6339728185
  H25       2.5024320665      1.4480642089      2.8179424704
  H26       1.5046989606      1.2579901229      4.2702465657
  C27      -0.4352185072      2.6580595876      3.0584586486
  H28       0.4661247428      3.0450750629      3.5391837967
  H29      -0.9901374052      3.5224655343      2.6857477720
  H30      -1.0470823774      2.1675789848      3.8267457476
  C31      -1.9179640046      2.4519868876      0.3835130747
  H32      -2.2814790508      3.2098689446      1.0910376210
  H33      -1.1270246309      2.9188563568     -0.2119959643
  C34       1.3926037724     -1.8728337632      1.7663535736
  H35       2.1568224833     -1.8302684825      2.5541361162
  H36       0.5017535671     -2.3346885651      2.2035340689
  C37       2.8999501543     -4.3077130432     -1.4767276473
  C38       1.6843895145     -4.6286259776     -0.8662038056
  C39       1.1907842948     -3.8328438415      0.1728075493
  C40       1.9081109202     -2.7145391023      0.6196433996
  C41       3.1364739022     -2.4112280125      0.0103824943
  C42       3.6262934385     -3.1959899201     -1.0358386020
  H43       1.1264736666     -5.5037062569     -1.1887582423
  H44       4.5821832547     -2.9534664844     -1.4920178851
  C45      -5.1910487265      1.3159424751     -2.2094219519
  C46      -4.0787256395      1.9834328662     -2.7286170939
  C47      -3.0155893594      2.3306727346     -1.8894618979
  C48      -3.0547822091      2.0267759086     -0.5215203550
  C49      -4.1855379069      1.3727645647     -0.0069880762
  C50      -5.2418367273      1.0105340550     -0.8454308089
  H51      -4.0381159326      2.2375895489     -3.7843532525
  H52      -6.1114449515      0.5072897300     -0.4318460429
  H53      -4.2583258475      1.1598047515      1.0586031361
  H54      -2.1520806535      2.8496938842     -2.2998128617
  H55      -6.0186955136      1.0463822770     -2.8594551526
  H56       3.2887710972     -4.9289894673     -2.2787577231
  H57       0.2508776203     -4.0952398129      0.6544555912
  H58       3.7293038133     -1.5710182013      0.3693576433

E_scf: -1187.91721705038 Hartrees
ZPE: 1328.02 kJ/mol
frequencies    18.08    23.49    35.75    40.60    42.31    45.19    52.06


5B-R-re

Final geometry
  N1        1.5777555266      1.7413161608     -0.2399009291
  H2        1.6885331766      1.6839369460     -1.2551175585
  C3        0.9099828976      3.0378564487      0.0775970018
  C4       -0.5167470495      3.0618966749     -0.5442388550
  N5       -1.3391283131      1.9237873761     -0.0396020888
  H6       -1.6653145965      2.1578903430      0.9009876850
  Ag7       0.0415374929     -0.0230857601      0.2667353565
  C8       -0.4993585500     -2.4146964432      0.8005911564
  C9        0.2455068567     -2.0189330559      1.8579923140
  H10       1.3268259468     -2.1354349942      1.8605203581
  C11       0.0981627148     -2.9994654887     -0.4584863721
  H12       1.1820847772     -3.1137575251     -0.3184292573
  H13      -1.5867487308     -2.3610322715      0.8407035436
  H14      -0.2185553767     -1.6561057020      2.7719159797
  O15      -0.1450374580     -2.0002159787     -1.4770277904
  H16       0.2953172842     -2.2812557195     -2.2964812595
  H17       0.8046087470      3.0603998728      1.1719095588
  H18      -0.4091136118      2.8948629544     -1.6259039497
  C19      -1.2153063494      4.4124110354     -0.3149688100
  H20      -2.2550567051      4.3777792430     -0.6516428932
  H21      -1.2129516891      4.6776787116      0.7502854901
  H22      -0.7298542919      5.2212722488     -0.8661002028
  C23       1.7376381403      4.2546296266     -0.3667880533
  H24       1.2933295177      5.1889653668     -0.0162600420
  H25       2.7513631489      4.2161617844      0.0395254946
  H26       1.8117645678      4.3023254646     -1.4611732714
  C27      -2.5433896447      1.6268629444     -0.8728473802
  H28      -3.1468351994      2.5329984355     -1.0230195231
  H29      -2.1846016104      1.3070020280     -1.8564110836
  C30       2.9261757417      1.5559721304      0.3717160934
  H31       3.6257498565      2.3246552149      0.0165980669
  H32       2.8142454772      1.6918311431      1.4523598875
  C33       4.6102061430     -2.3411284360     -0.4753798780
  C34       4.2745689376     -1.9925428409      0.8358397721
  C35       3.7189540754     -0.7374836699      1.1065121806
  C36       3.4996082734      0.1863098023      0.0751619772
  C37       3.8595726109     -0.1675169234     -1.2352516929
  C38       4.4026669578     -1.4240236116     -1.5114863263
  H39       4.4591703828     -2.6891630526      1.6493420428
  H40       4.6848993789     -1.6790066064     -2.5294196617
  C41      -5.0236422681     -1.4452193824      0.8930787757
  C42      -4.2443533656     -1.7343933241     -0.2303780453
  C43      -3.4338412064     -0.7449685826     -0.7967804715
  C44      -3.4034215087      0.5472477508     -0.2540739430
  C45      -4.2019402678      0.8317510552      0.8648597408
  C46      -4.9993414320     -0.1587133326      1.4418572870
  H47      -4.2762247349     -2.7259507749     -0.6747806656
  H48      -5.6147597326      0.0771599198      2.3055116072
  H49      -4.2181510765      1.8395613781      1.2774963209
  H50      -2.8216273807     -0.9791052041     -1.6642703078
  H51      -5.6571851177     -2.2118542058      1.3303598610
  H52       5.0506881099     -3.3116078197     -0.6865202621
  H53       3.4772812666     -0.4635853109      2.1316990905
  H54       3.7386176247      0.5503345121     -2.0453370700
  H55      -0.0923019407     -4.7192149670     -1.7675510761
  H56      -0.3526125342     -5.0859970716     -0.0553541716
  C57      -0.5299285110     -4.3392446305     -0.8368198370
  H58      -1.6098484926     -4.2309360143     -0.9816204712

E_scf: -1187.91680141882 Hartrees
ZPE: 1326.57 kJ/mol
frequencies   -11.75    18.77    30.74    33.76    38.65    45.16    53.64


5B-S-si

Final geometry
  N1        1.3084097242      0.9671692696      0.9536548713
  H2        1.8046762263      1.5774081214      0.2998614928
  C3        0.4499158819      1.8178485088      1.8302268690
  C4       -0.7979546293      2.3279419695      1.0536961136
  N5       -1.5926304994      1.1759185518      0.5364213717
  H6       -2.0184259249      0.6959994391      1.3330004186
  Ag7      -0.0723115008     -0.4363658361     -0.3892168237
  C8       -0.4722564028     -2.4341242999     -1.7903211509
  C9        0.5984597126     -1.8316423557     -2.3639696478
  H10       0.4755040964     -1.1154253665     -3.1730657238
  C11      -0.3491908555     -3.5223351119     -0.7442243804
  H12       0.6978082194     -3.8538553941     -0.6994160373
  H13      -1.4816460433     -2.1938374906     -2.1227980458
  H14       1.6162896602     -2.1191621133     -2.1095760580
  O15      -0.6978518226     -2.8953857420      0.5081133378
  H16      -0.7959347177     -3.5837271186      1.1869511819
  C17      -1.2641747174     -4.7075377685     -1.0461936776
  H18      -1.1705355884     -5.4747759315     -0.2678042728
  H19      -2.3090718107     -4.3823564019     -1.0916160912
  H20      -0.9978112553     -5.1723598598     -2.0014665908
  H21       0.0946966141      1.1531341929      2.6308397885
  H22      -0.4436429150      2.8682516352      0.1638965506
  C23      -1.6430909608      3.2830558211      1.9127454506
  H24      -2.5544365624      3.5847259715      1.3905534879
  H25      -1.9357562408      2.8058349159      2.8571691733
  H26      -1.0980532097      4.1993890584      2.1509025533
  C27       1.2428030802      2.9760677453      2.4579490669
  H28       0.6714193395      3.4810674773      3.2402258885
  H29       2.1654066186      2.6167477107      2.9213891021
  H30       1.5127534562      3.7220221407      1.6990857692
  C31      -2.6872374385      1.5571267463     -0.4046612696
  H32      -3.4075844201      2.2271522476      0.0838874233
  H33      -2.2259706369      2.1185555239     -1.2237150723
  C34       2.3306440155      0.1686945802      1.6967529558
  H35       3.0017426143      0.8265638474      2.2653063733
  H36       1.7880741688     -0.4479665682      2.4204653420
  C37       4.6947254272     -2.3503784220     -0.9062305191
  C38       3.7067310994     -2.9131764965     -0.0934404045
  C39       2.9349777708     -2.0959116286      0.7383967617
  C40       3.1489855494     -0.7108359197      0.7777473664
  C41       4.1538068685     -0.1582560130     -0.0311898651
  C42       4.9154015674     -0.9694476551     -0.8750256671
  H43       3.5480978290     -3.9885646717     -0.0946780058
  H44       5.6934208770     -0.5283897525     -1.4916834412
  C45      -4.8258643784     -1.8609925623     -1.9734697597
  C46      -4.0200171990     -1.0911087147     -2.8170672510
  C47      -3.3185657284      0.0059113630     -2.3057230487
  C48      -3.4207683974      0.3517275058     -0.9509841298
  C49      -4.2470992174     -0.4181863852     -0.1172835227
  C50      -4.9378745971     -1.5217766746     -0.6208673264
  H51      -3.9475762652     -1.3344141916     -3.8738197103
  H52      -5.5778723221     -2.1045205564      0.0358714038
  H53      -4.3697498241     -0.1441088701      0.9294578141
  H54      -2.7050571230      0.6117014102     -2.9699688692
  H55      -5.3784926909     -2.7081045443     -2.3703271321
  H56       5.3007705822     -2.9844990360     -1.5471777567
  H57       2.1663493366     -2.5359443128      1.3698950552
  H58       4.3588295915      0.9102892828      0.0127116373

E_scf: -1187.91782145524 Hartrees
ZPE: 1326.45 kJ/mol
frequencies    15.00    22.04    29.96    35.79    36.99    49.20    51.67


5B-S-re

Final geometry:
  N1        1.6829240998     -0.1900375228     -0.8593992119
  H2        1.5262513786     -0.0015333179     -1.8524539272
  C3        2.4144260209      0.9745136087     -0.2788130142
  C4        1.4415715542      2.1539743804      0.0049057599
  N5        0.3510317768      1.6939755667      0.9172295675
  H6        0.7874740961      1.3966914730      1.7923468682
  Ag7      -0.5652674630     -0.2759066844     -0.0377404714
  C8       -2.8961704818     -1.0470099064     -0.1159697045
  C9       -2.0630718036     -2.0427760614     -0.5290555819
  H10      -1.8017344586     -2.1648466828     -1.5765202512
  C11      -3.5128253772     -0.0315187913     -1.0530560165
  H12      -3.7234239584      0.8794169122     -0.4767114592
  H13      -3.2555247669     -1.0282225223      0.9114650121
  H14      -1.7543491284     -2.8307574278      0.1513881982
  O15      -2.5370028083      0.2481522160     -2.0659338811
  H16      -2.9603357665      0.7783925705     -2.7598959220
  C17      -4.8219334680     -0.5540011535     -1.6586056478
  H18      -5.2728105869      0.2085170721     -2.3058170403
  H19      -4.6354249016     -1.4559444786     -2.2502150725
  H20      -5.5494913144     -0.7930813864     -0.8756759834
  H21       2.8058098220      0.6284547312      0.6887507103
  H22       0.9471093339      2.4237199106     -0.9394328566
  C23       2.1876999892      3.3844678429      0.5438330829
  H24       1.4974951483      4.2018601496      0.7665938070
  H25       2.7362799921      3.1423862503      1.4634204162
  H26       2.9034663891      3.7666607829     -0.1875404774
  C27       3.5919693383      1.4059365206     -1.1682170905
  H28       4.2546329300      2.1071863306     -0.6555846640
  H29       4.2013399646      0.5447334398     -1.4558071351
  H30       3.2317670980      1.8879078083     -2.0864217546
  C31      -0.6685701927      2.7299539615      1.2407165080
  H32      -0.2194249695      3.5426580831      1.8289144463
  H33      -0.9961634970      3.1672880777      0.2918070431
  C34       2.4283175279     -1.4809421654     -0.7585208977
  H35       3.4273107373     -1.3864968646     -1.2074605210
  H36       2.5700095241     -1.6894470013      0.3066644471
  C37       0.3084657780     -4.7484884590     -2.6380296617
  C38       0.5039957891     -4.7436052843     -1.2545454711
  C39       1.1832431746     -3.6827854473     -0.6474968797
  C40       1.6821122892     -2.6212506223     -1.4147768216
  C41       1.4975636235     -2.6460232006     -2.8063868269
  C42       0.8075327996     -3.6966418989     -3.4141561230
  H43       0.1351687275     -5.5668320058     -0.6486757953
  H44       0.6744498023     -3.7039124108     -4.4924101099
  C45      -4.1314064199      1.3009963486      3.4186182065
  C46      -4.2776577385      2.1961211540      2.3553171288
  C47      -3.1547251886      2.6293158722      1.6447854814
  C48      -1.8698727762      2.1837892127      1.9881739258
  C49      -1.7333716423      1.2971324996      3.0677622373
  C50      -2.8552819557      0.8533511284      3.7735345766
  H51      -5.2637444818      2.5603522948      2.0799617209
  H52      -2.7304133243      0.1703183198      4.6092912084
  H53      -0.7486945611      0.9559368254      3.3815056644
  H54      -3.2763952612      3.3331247853      0.8236317860
  H55      -5.0023304169      0.9645457851      3.9739984769
  H56      -0.2166779527     -5.5729340221     -3.1120605275
  H57       1.3399389328     -3.6873245087      0.4294353003
  H58       1.9104253320     -1.8505846078     -3.4254055768

E_scf: -1187.91616096051 Hartrees
ZPE: 1327.78 kJ/mol
Frequencies    18.62    27.25    35.95    38.49    40.30    44.74    55.58


6B-R-si

Final geometry
  N1        2.0439888229     -4.1456457802      0.4280211957
  H2        2.1899472513     -3.3619225677     -0.2122583865
  C3        3.3742944847     -4.5123939017      1.0074082436
  C4        3.8153529719     -3.5180203513      2.1228212588
  N5        2.7483171233     -3.3517591979      3.1595828317
  H6        2.7054881793     -4.2167320313      3.7034419482
  Ag7       0.6323704490     -3.2511877590      2.1041161064
  C8       -1.4675390930     -2.5180763713      3.1099424397
  C9       -1.6290399017     -2.6226325054      1.7603116206
  H10      -1.5739332614     -1.7422472447      1.1250029666
  H11      -1.9573825556     -3.5471689230      1.2954562164
  H12       3.2306271752     -5.4934929709      1.4757925654
  H13       3.9400737762     -2.5286621003      1.6663723954
  C14       1.4570294776     -5.2623890407     -0.3799963080
  H15       2.1899581396     -5.5992247422     -1.1258316870
  H16       1.2788368623     -6.0951650591      0.3078249819
  C17       3.0563535249     -2.2465717899      4.1208622550
  H18       4.0696297408     -2.3793739745      4.5232139836
  H19       3.0486808704     -1.3115642995      3.5513567458
  C20       0.2252920771     -2.0427440657      7.3847770428
  C21       0.2544890798     -1.0320042504      6.4193840200
  C22       1.1618448221     -1.1043335628      5.3573540120
  C23       2.0551642036     -2.1794222806      5.2513941757
  C24       2.0286706250     -3.1802729614      6.2358156048
  C25       1.1156567614     -3.1184477990      7.2908076248
  H26      -0.4736772668     -1.9847244649      8.2148218799
  H27      -0.4182683202     -0.1820181671      6.4994823982
  H28       1.1916732151     -0.3073954486      4.6167403964
  H29       2.7427620081     -4.0012602242      6.1927297502
  H30       1.1121077555     -3.8964773932      8.0494254455
  C31      -2.2287318170     -4.1334290804     -2.3375652837
  C32      -2.2493759464     -5.0413994132     -1.2750519958
  C33      -1.0577602512     -5.3982436717     -0.6358512969
  C34       0.1670172932     -4.8618910363     -1.0571767987
  C35       0.1787609967     -3.9654180891     -2.1371702644
  C36      -1.0111530878     -3.5950646911     -2.7673984675
  H37      -3.1532964022     -3.8560989598     -2.8364856584
  H38      -3.1899129533     -5.4771314893     -0.9481007959
  H39      -1.0784501779     -6.1044195031      0.1916069771
  H40       1.1250946126     -3.5702022744     -2.5036948576
  H41      -0.9870663766     -2.9020899419     -3.6039529057
  C42       7.5799725954     -4.7006114153      3.9228709973
  C43       6.4621838098     -5.5353332878      4.0200237977
  C44       5.2548961724     -5.1573354343      3.4308930561
  C45       5.1453355627     -3.9418198667      2.7370288791
  C46       6.2700991315     -3.1130203080      2.6480246374
  C47       7.4816426148     -3.4891454438      3.2346142548
  H48       8.5202066601     -4.9937880571      4.3812147200
  H49       6.5310298946     -6.4804306071      4.5517336835
  H50       4.3979470926     -5.8251544286      3.5124962940
  H51       8.3448068190     -2.8341712214      3.1553213458
  C52       6.3612011845     -4.8843497690     -2.1137810886
  C53       6.0119703414     -5.9948038017     -1.3420624001
  C54       5.0565432498     -5.8720849812     -0.3296651185
  C55       4.4421124930     -4.6407237147     -0.0729195878
  C56       4.7997614696     -3.5304506629     -0.8546637482
  C57       5.7521103163     -3.6497059784     -1.8679133937
  H58       7.1026240329     -4.9781369365     -2.9021752106
  H59       6.4797339008     -6.9576067889     -1.5274797457
  H60       4.3422805491     -2.5581632031     -0.6742525354
  H61       6.0198048015     -2.7802527774     -2.4621621511
  H62       6.2006600262     -2.1694413032      2.1113619087
  H63       4.7913957086     -6.7398759221      0.2699539943
  C64      -1.7105824969     -3.6513695231      4.0821764130
  H65      -1.0741801469     -3.4895776416      4.9629916707
  C66      -3.1779636109     -3.7022379076      4.5271602587
  H67      -3.8316743520     -3.8747649516      3.6661992128
  H68      -3.3277205628     -4.5101271605      5.2539777067
  H69      -3.4746557723     -2.7652001430      5.0106910536
  H70      -1.2756668978     -1.5456960024      3.5586331559
  O71      -1.3205824936     -4.8608379808      3.4159381426
  H72      -1.5435154411     -5.6092222302      3.9922476974
 
E_scf: -1571.38353612769 Hartrees
ZPE: 1605.91 kJ/mol
frequencies    19.85    23.96    28.99    37.25    39.11    40.65    45.69


6B-R-re

Final geometry
  N1        1.9210429861     -4.6170330090      0.8152426715
  H2        1.9640547833     -3.8999076937      0.0876940642
  C3        3.3278035402     -4.9528402396      1.1985039371
  C4        3.8870662967     -3.9575880628      2.2633853194
  N5        2.9540141909     -3.8969050722      3.4269647645
  H6        2.8792110865     -4.8373510950      3.8217318733
  Ag7       0.7392149274     -3.4630112226      2.5876076483
  C8       -1.3501785072     -1.9297165925      2.2800189962
  C9       -0.4362138075     -1.0348786851      1.8585321080
  H10       0.0443050349     -0.3424085145      2.5474935495
  H11      -0.1893180097     -0.9294745670      0.8054513776
  H12       3.2771289539     -5.9382499891      1.6782114275
  H13       3.8942705009     -2.9497785388      1.8298091390
  C14       1.1871244726     -5.7806174897      0.2297022777
  H15       1.7291959795     -6.1749071986     -0.6410305506
  H16       1.1718913373     -6.5649540713      0.9940047798
  C17       3.3833929814     -2.9912950387      4.5318434981
  H18       4.3843727167     -3.2660605050      4.8893562502
  H19       3.4465766095     -1.9779718406      4.1212460759
  C20       0.4571622591     -3.2181055968      7.7143868997
  C21       0.5008511322     -2.0927208215      6.8839755984
  C22       1.4556509923     -2.0120155863      5.8629762885
  C23       2.3804257260     -3.0461809684      5.6635363411
  C24       2.3418199587     -4.1588886075      6.5187797297
  C25       1.3840646626     -4.2503339586      7.5312358069
  H26      -0.2772578215     -3.2796448082      8.5126414312
  H27      -0.1882673351     -1.2675215331      7.0476688102
  H28       1.4957211088     -1.1283887291      5.2286662844
  H29       3.0758291035     -4.9543904114      6.4013180869
  H30       1.3696302350     -5.1171281487      8.1859454271
  C31      -2.8456247725     -4.6642876935     -0.8558934137
  C32      -1.7959768344     -4.4717175973     -1.7604795091
  C33      -0.4947220025     -4.8422664407     -1.4120023603
  C34      -0.2239455466     -5.3999400423     -0.1536867369
  C35      -1.2832555204     -5.5893781851      0.7466447317
  C36      -2.5882743429     -5.2280747461      0.3978187500
  H37      -3.8603861309     -4.3928771635     -1.1337879212
  H38      -1.9933988320     -4.0493652814     -2.7418381794
  H39       0.3134753791     -4.7158752241     -2.1302763608
  H40      -1.0912452731     -6.0481278369      1.7150808635
  H41      -3.4026472913     -5.4034984495      1.0959398083
  C42       7.9390467595     -4.9383942081      3.4579834537
  C43       6.9012177378     -5.8456505126      3.6942670857
  C44       5.5983687144     -5.5357522271      3.3008990220
  C45       5.3130238078     -4.3168123937      2.6655257122
  C46       6.3594758543     -3.4152158290      2.4375057399
  C47       7.6654501931     -3.7226273387      2.8276873774
  H48       8.9529324318     -5.1789014007      3.7648700213
  H49       7.1064240195     -6.7936902897      4.1839394900
  H50       4.8042640821     -6.2561758132      3.4934325600
  H51       8.4654661771     -3.0116537841      2.6413466389
  C52       5.8210034240     -5.2767277422     -2.3334797951
  C53       5.5881826365     -6.3979780833     -1.5343215907
  C54       4.7954389256     -6.2891690183     -0.3882255553
  C55       4.2297530684     -5.0608084280     -0.0245351454
  C56       4.4700299598     -3.9398300497     -0.8357307753
  C57       5.2595115704     -4.0455853167     -1.9812779333
  H58       6.4366563208     -5.3596114554     -3.2245317954
  H59       6.0208666774     -7.3582283058     -1.8006998062
  H60       4.0491655221     -2.9699849140     -0.5724453105
  H61       5.4395346672     -3.1678413869     -2.5957928471
  H62       6.1531215755     -2.4668177862      1.9461703124
  H63       4.6219235119     -7.1655508033      0.2323038447
  H64      -1.8589254193     -2.5715837136      1.5600668073
  C65      -1.7492751518     -2.1028368915      3.7276452365
  H66      -1.2777594737     -1.3098333234      4.3228343137
  H67      -3.7289890077     -2.8934466710      3.3483135781
  O68      -1.1862250303     -3.3821696557      4.1308958632
  H69      -0.9384618849     -3.3299447591      5.0715553757
  H70      -3.6892192365     -1.1358103898      3.6263315755
  C71      -3.2607504487     -2.0958873151      3.9345558572
  H72      -3.5047741864     -2.2570853149      4.9899291166

E_scf: -1571.38183759606 Hartrees
ZPE: 1603.69 kJ/mol
frequencies     3.44    25.13    27.36    29.47    35.32    35.94    44.15



6B-S-si

Final geometry
  N1        2.0838549261     -4.2055980573      0.4484570521
  H2        2.2040818603     -3.4465813101     -0.2259292422
  C3        3.4355327839     -4.5363009479      1.0008588709
  C4        3.8724870572     -3.5189928160      2.0988048868
  N5        2.8210433127     -3.4065711467      3.1543668409
  H6        2.7648148299     -4.3072058932      3.6351942318
  Ag7       0.6690346609     -3.2583165462      2.0884596630
  C8       -1.4668209028     -2.4879154539      3.0225853294
  C9       -1.5321956648     -2.1948315765      1.6974877410
  H10      -1.2598570992     -1.2108374124      1.3228412588
  H11      -1.9676463496     -2.8893136087      0.9820491694
  H12       3.3244468211     -5.5134184928      1.4864111091
  H13       3.9414075257     -2.5252369753      1.6391757741
  C14       1.4756002927     -5.3543417043     -0.2953866450
  H15       2.1403813441     -5.6611251482     -1.1142108816
  H16       1.4104073803     -6.1901527816      0.4084423806
  C17       3.1286628847     -2.3707130465      4.1830554642
  H18       4.1017789205     -2.5771130614      4.6497599080
  H19       3.2153982258     -1.4114914903      3.6624340868
  C20       0.0542833115     -2.1304911420      7.2257884139
  C21       0.3004952264     -1.0394836216      6.3876295279
  C22       1.2872867642     -1.1231696771      5.3985047801
  C23       2.0480471162     -2.2895363576      5.2396764436
  C24       1.8045647030     -3.3743103954      6.0993600166
  C25       0.8094601026     -3.3012646609      7.0789135215
  H26      -0.7047560413     -2.0654881378      8.0004672484
  H27      -0.2663539138     -0.1203068362      6.5088833957
  H28       1.4795576350     -0.2663557728      4.7559975335
  H29       2.4100681248     -4.2759995444      6.0232849557
  H30       0.6420981743     -4.1450156717      7.7431637561
  C31      -2.4609879919     -4.3822948959     -1.7977725055
  C32      -2.3206458734     -5.2255032568     -0.6913330301
  C33      -1.0462518722     -5.5344175946     -0.2048128976
  C34       0.1006420837     -5.0157694303     -0.8232531294
  C35      -0.0509020034     -4.1845962740     -1.9440620855
  C36      -1.3225177354     -3.8617994225     -2.4232748382
  H37      -3.4495747626     -4.1455385208     -2.1814110665
  H38      -3.1997223277     -5.6533761720     -0.2162298235
  H39      -0.9402370639     -6.2002154411      0.6495858792
  H40       0.8299361537     -3.8036414363     -2.4584991336
  H41      -1.4255023766     -3.2212631301     -3.2948178162
  C42       7.7416536275     -4.5153608675      3.7854935950
  C43       6.6649521834     -5.3949330205      3.9339980080
  C44       5.4229342627     -5.0789531204      3.3817842496
  C45       5.2379124623     -3.8808620942      2.6736216381
  C46       6.3224857874     -3.0063982079      2.5335286223
  C47       7.5683224082     -3.3209547702      3.0829993457
  H48       8.7083936242     -4.7606239347      4.2156275077
  H49       6.7924072166     -6.3266241866      4.4781560600
  H50       4.5978652132     -5.7796134168      3.5056312376
  H51       8.3992562565     -2.6313356481      2.9639564697
  C52       6.3417663284     -4.9044988460     -2.1948328378
  C53       6.0330979373     -6.0084911264     -1.3973407455
  C54       5.1040211026     -5.8862289509     -0.3606158381
  C55       4.4761987395     -4.6610446185     -0.1051197027
  C56       4.7933895958     -3.5570320109     -0.9132035232
  C57       5.7192175474     -3.6765445489     -1.9506063370
  H58       7.0628452614     -4.9980257380     -3.0016970022
  H59       6.5121216726     -6.9660070803     -1.5809191145
  H60       4.3262318843     -2.5892679013     -0.7327259540
  H61       5.9564049036     -2.8120176163     -2.5644886995
  H62       6.1939107565     -2.0749647114      1.9863476869
  H63       4.8706783161     -6.7489251149      0.2593233034
  C64      -1.9259635812     -3.8061809105      3.6183913511
  H65      -2.3634970867     -4.4187411795      2.8236113649
  C66      -2.9369754077     -3.6152538820      4.7472689659
  H67      -2.5069067291     -3.0105501274      5.5553714735
  H68      -3.8380017707     -3.1076963949      4.3863705315
  H69      -3.2248962170     -4.5889042257      5.1558160601
  H70      -1.1252773492     -1.7326429825      3.7314375568
  O71      -0.7776336589     -4.5597213794      4.0561337935
  H72      -0.4389986450     -4.1592052686      4.8784170694

E_scf: -1571.38596436359 Hartrees
ZPE: 1606.44 kJ/mol
frequencies    16.54    28.43    32.35    37.37    41.50    50.91    53.18


6B-S-re

Final geometry
  N1        0.6671064791      1.4682470267     -0.2996403737
  H2        0.6686052950      1.8580464476      0.6459510340
  C3        1.8677534226      0.5828169852     -0.4195183790
  C4        1.6367290644     -0.7790631816      0.3024808430
  N5        0.3894878731     -1.4314663451     -0.2060393991
  H6        0.5592188066     -1.6778384896     -1.1830837622
  Ag7      -1.3368175777      0.1843695178     -0.2694376141
  C8       -3.7380456576     -0.1810606550      0.0565548980
  C9       -3.5132743860      1.1048301558     -0.3356796731
  H10      -3.3384500296      1.9042522814      0.3806502787
  H11      -3.6527038159      1.4098392112     -1.3682800595
  H12       1.9779492364      0.3754406440     -1.4912375807
  H13       1.4555206834     -0.5774240906      1.3652700049
  C14       0.7121996041      2.6285155147     -1.2433252094
  H15       1.6580355459      3.1730038888     -1.1161649120
  H16       0.7013201803      2.2196503215     -2.2589011861
  C17       0.0532893310     -2.6872150735      0.5207223152
  H18       0.8831172890     -3.4028457725      0.4309916893
  H19      -0.0314351617     -2.4314892241      1.5819857716
  C20      -3.6041370724     -4.6401548736     -0.7461855187
  C21      -3.2201070214     -4.6387533497      0.5982820154
  C22      -2.0496562312     -3.9853556453      0.9921877359
  C23      -1.2379584380     -3.3305539689      0.0526933651
  C24      -1.6260759369     -3.3508975473     -1.2954883177
  C25      -2.8026587414     -3.9950495927     -1.6917875710
  H26      -4.5139030612     -5.1473699948     -1.0551197603
  H27      -3.8306906019     -5.1449034977      1.3412090411
  H28      -1.7580161684     -3.9896083965      2.0406280628
  H29      -1.0100668606     -2.8781099155     -2.0577558293
  H30      -3.0841031293     -4.0027153512     -2.7414429013
  C31      -2.6481802352      5.2864584483     -0.6579247401
  C32      -2.5559962281      4.5212369685     -1.8237413741
  C33      -1.4713253056      3.6586870259     -2.0106007837
  C34      -0.4628521306      3.5577000784     -1.0421539795
  C35      -0.5551104952      4.3456195180      0.1162816746
  C36      -1.6439467218      5.1978218236      0.3125282045
  H37      -3.4878271985      5.9606424379     -0.5128184454
  H38      -3.3218984052      4.6014238878     -2.5906184944
  H39      -1.3986030719      3.0715590964     -2.9241597981
  H40       0.2396806003      4.3112168169      0.8601401032
  H41      -1.6989917495      5.8067503368      1.2108508589
  C42       5.0681211378     -3.4098360499     -0.0243093795
  C43       4.3756782026     -3.0159212907     -1.1736824378
  C44       3.2782409895     -2.1601514445     -1.0691225823
  C45       2.8553614812     -1.6875928867      0.1831137838
  C46       3.5541392569     -2.0906004830      1.3274113521
  C47       4.6559073758     -2.9443102099      1.2264577024
  H48       5.9223186153     -4.0760757719     -0.1048032816
  H49       4.6903544277     -3.3736098580     -2.1501743169
  H50       2.7552514754     -1.8622675131     -1.9773344874
  H51       5.1875827325     -3.2464602098      2.1244344947
  C52       5.4376439186      2.6217573226      0.9563730707
  C53       5.3298639853      2.2179079376     -0.3762127366
  C54       4.1827113566      1.5514554400     -0.8152503454
  C55       3.1329797856      1.2768662085      0.0694361955
  C56       3.2509197033      1.6870966556      1.4070660552
  C57       4.3942367496      2.3548098789      1.8484720657
  H58       6.3280157483      3.1408468489      1.2995533788
  H59       6.1355025048      2.4218365158     -1.0759074481
  H60       2.4533150777      1.4806585942      2.1200325643
  H61       4.4719745457      2.6630645231      2.8874958281
  H62       3.2380876004     -1.7313067537      2.3043253579
  H63       4.1063610768      1.2366018979     -1.8536360433
  H64      -4.0494599728     -0.9181916767     -0.6828656989
  C65      -3.7445550643     -0.6498493442      1.5020555018
  H66      -3.3995279738     -1.6875249986      1.5193309141
  C67      -5.1520489150     -0.5846715127      2.1054133056
  H68      -5.5210311560      0.4491559175      2.1179353035
  H69      -5.8600280554     -1.1831060176      1.5226273966
  H70      -5.1352745602     -0.9705918698      3.1295914678
  O71      -2.7927938726      0.0738839811      2.2899145582
  H72      -3.2253102340      0.8619879370      2.6558715569

E_scf: -1571.38001824097 Hartrees
ZPE: 1605.04 kJ/mol
frequencies    -5.85    15.42    28.21    34.28    36.92    41.06    46.65


7B-R-si
Final geometry
  N1       -0.2123220554      2.1649330218      0.5813261477
  H2       -1.1139966721      2.1974320784      1.0601826640
  C3        0.8535053618      2.3971211385      1.6014554034
  C4        0.8895465597      1.2186942131      2.6147014218
  N5        1.1468637836     -0.0733913372      1.9076074170
  H6        2.1269206030     -0.0805195538      1.6180361183
  Ag7      -0.0298202950     -0.0893673943     -0.1528890661
  C8       -0.2847387264     -1.9716027954     -1.6899233060
  C9       -1.0873622726     -0.9468321250     -2.0941841473
  H10      -2.1456672866     -0.9397614682     -1.8472311530
  C11       1.1471067033     -2.1574853396     -2.1424074209
  H12       1.6818497908     -2.7139832371     -1.3604445494
  H13      -0.6997774817     -2.7907257571     -1.1068557637
  H14      -0.7404505344     -0.1874250726     -2.7884955133
  O15       1.7172071668     -0.8473745517     -2.2823243828
  H16       2.5931323165     -0.9390850823     -2.6899705876
  C17       1.2210706421     -2.9450408227     -3.4565972807
  H18       0.7610949998     -3.9330343812     -3.3478997290
  H19       0.7036482350     -2.4036409833     -4.2550798182
  H20       2.2667328032     -3.0986770675     -3.7510781578
  H21       1.8033409628      2.3934306664      1.0469687031
  H22      -0.1142343858      1.1223263675      3.0533145360
  C23       1.9028995466      1.4701845985      3.7433924547
  H24       1.9839921604      0.6024162938      4.4028393857
  H25       2.8999113499      1.6814126308      3.3352200267
  H26       1.6075277071      2.3157116709      4.3688426619
  C27       0.7006151677      3.7530141127      2.3099817149
  H28       1.5604441617      3.9728898830      2.9470397804
  H29       0.6257063927      4.5683169090      1.5863362619
  H30      -0.2011235757      3.7705530885      2.9360260947
  C31       0.9193839243     -1.2833299132      2.7610754114
  H32       1.5866083254     -1.2668553785      3.6326194207
  H33      -0.0985004582     -1.1994284421      3.1451426437
  C34      -0.2418723338      3.1902394868     -0.5124462875
  H35      -0.5927658575      4.1524464532     -0.1159243285
  H36       0.7944752092      3.3369216467     -0.8204858859
  C37      -2.6844024057      2.1519778409     -3.9610652465
  C38      -1.2934993456      2.2633991039     -4.0661233170
  C39      -0.4872498264      2.5843730261     -2.9673986037
  C40      -1.0912719028      2.7987463386     -1.7063988689
  C41      -2.4968141934      2.7099195554     -1.5872552255
  C42      -3.2649138741      2.3786624794     -2.7094329514
  H43      -0.8216038465      2.1063919674     -5.0340804387
  H44      -4.3464223596      2.3139771062     -2.6054590667
  C45       1.4456421950     -5.0938871094      0.7275221982
  C46       0.1710260301     -4.6270637938      1.0685382640
  C47      -0.0216877265     -3.3973799538      1.7101714090
  C48       1.0997502917     -2.5925387261      2.0179234801
  C49       2.3947623873     -3.0512789226      1.6847218464
  C50       2.5434049729     -4.2860737017      1.0416460669
  H51      -0.6965782558     -5.2455142302      0.8462748618
  H52       3.5455656914     -4.6331160206      0.7969713951
  C53       3.6433110496     -2.2513102947      1.9998127401
  H54       4.5293073501     -2.8917906696      1.9670287409
  H55       3.8137656909     -1.4452067648      1.2713982209
  H56       3.6088659953     -1.7938219078      2.9952453940
  C57      -1.4352129165     -2.9846468129      2.0715629156
  H58      -1.5819047350     -2.9314089491      3.1576149163
  H59      -1.7025801542     -2.0020911111      1.6601502607
  H60      -2.1575054890     -3.7091146216      1.6841960492
  C61       1.6343065889     -6.4460558507      0.0816136213
  H62       2.5210483848     -6.4649731988     -0.5606019159
  H63       1.7680411083     -7.2262189341      0.8423213366
  H64       0.7659850646     -6.7285035819     -0.5227255334
  C65      -3.5341568469      1.8396884219     -5.1699447141
  H66      -4.4437258680      1.2968296118     -4.8924883331
  H67      -3.8472678976      2.7618527655     -5.6768519792
  H68      -2.9853189226      1.2374189216     -5.9013991129
  C69       1.0099366614      2.6934269276     -3.1803916948
  H70       1.3914303455      3.6927882998     -2.9375206132
  H71       1.5642701629      1.9665815330     -2.5739621902
  H72       1.2588040098      2.4999268174     -4.2277807216
  C73      -3.2147194223      2.9643289873     -0.2766208882
  H74      -4.2658103718      3.2098054257     -0.4539003230
  H75      -3.2068299885      2.0800037235      0.3771715099
  H76      -2.7774036741      3.7984604502      0.2851845502

E_scf: -1423.81348154733 Hartrees
ZPE: 1767.17 kJ/mol
frequencies    16.17    23.44    29.35    35.49    40.24    41.78    45.67


7B-R-re

Final geometry

  N1        5.5011526900      2.8688894843     -5.0989732523
  H2        5.7896864319      2.2378473562     -4.3488100011
  C3        5.6432696609      2.1359632193     -6.3905674188
  C4        4.5986195457      0.9848953612     -6.4704659278
  N5        3.2175018903      1.5364299906     -6.3561630196
  H6        3.0326869149      2.0878818505     -7.1957491868
  Ag7       3.1637317463      3.1487460450     -4.5951343199
  C8        1.4991872551      3.9292347485     -2.9096562799
  C9        1.7571146225      5.0304156431     -3.6535594452
  H10       2.5379642657      5.7324397921     -3.3682797290
  C11       2.2733437931      3.5722262203     -1.6620498261
  H12       3.0105223718      4.3614395014     -1.4598843156
  H13       0.6665551515      3.2749620223     -3.1691312120
  H14       1.1314848075      5.2927379559     -4.5032341316
  O15       2.9680620967      2.3482804365     -1.9895229775
  H16       3.4476134487      2.0480838475     -1.1996739393
  C17       1.3573910009      3.3827572492     -0.4532315619
  H18       1.9426877832      3.1018222250      0.4308425220
  H19       0.8259740505      4.3112291808     -0.2184499986
  H20       0.6216443777      2.5948889987     -0.6460688154
  H21       5.3998943798      2.8659209936     -7.1766289817
  H22       4.7380715944      0.3429792932     -5.5882458535
  C23       4.7815912758      0.1314146099     -7.7358585678
  H24       4.0037766821     -0.6330438602     -7.8089719153
  H25       4.7329539820      0.7527995613     -8.6397321838
  H26       5.7412113550     -0.3909903376     -7.7349653623
  C27       7.0752841010      1.6248066102     -6.6188333547
  H28       7.2060038920      1.2282638541     -7.6284765837
  H29       7.8040660189      2.4303572394     -6.4978874182
  H30       7.3271087261      0.8291134855     -5.9054230910
  C31       6.3277494177      4.1098356135     -4.9933770285
  H32       7.3977449100      3.8624318704     -4.9810768815
  H33       6.1501750207      4.6780259317     -5.9081533273
  C34       2.1419251586      0.5022273105     -6.2422495961
  H35       2.0379417286     -0.0486006258     -7.1871334679
  H36       2.4845776656     -0.2155964833     -5.4953615762
  C37      -1.7385321328      2.1197217969     -5.1107193542
  C38      -1.0257576198      1.2802135272     -4.2473387768
  C39       0.2262068202      0.7508535443     -4.5867653049
  C40       0.7981676596      1.0799903244     -5.8384386986
  C41       0.0804792833      1.9084484319     -6.7318647622
  C42      -1.1649755213      2.4197740457     -6.3502750931
  H43      -1.4646543749      1.0125591336     -3.2878894796
  H44      -1.7086202787      3.0539701026     -7.0480867659
  C45       5.4554611858      6.5743353810     -1.5115064548
  C46       5.0760971789      6.9783105149     -2.7974273374
  C47       5.3351788467      6.1944292329     -3.9288394874
  C48       5.9916925294      4.9511521020     -3.7759709848
  C49       6.3831009012      4.5299124314     -2.4853003094
  C50       6.1039496504      5.3422974886     -1.3793332021
  H51       4.5835591211      7.9404316771     -2.9264359580
  H52       6.4206114015      5.0121505559     -0.3915116924
  C53       7.0955492695      3.2137452848     -2.2464940031
  H54       7.6059918877      3.2202283937     -1.2789385528
  H55       6.3935339324      2.3673861153     -2.2274172856
  H56       7.8507339279      2.9985659222     -3.0111584029
  C57       4.9206843851      6.7271399168     -5.2868843902
  H58       5.7871269653      6.9307052169     -5.9284480968
  H59       4.2721067256      6.0283435596     -5.8309657675
  H60       4.3720725632      7.6673928061     -5.1791312014
  C61       5.2138418064      7.4615513889     -0.3131720381
  H62       5.1228726880      6.8772295562      0.6083823523
  H63       6.0469327911      8.1626695112     -0.1728911708
  H64       4.3040875284      8.0595498525     -0.4317651102
  C65      -3.1050132494      2.6438173353     -4.7375524304
  H66      -3.2883905480      3.6325523217     -5.1711411383
  H67      -3.8940501178      1.9757035104     -5.1068470113
  H68      -3.2241081133      2.7182796693     -3.6516781299
  C69       0.9110287731     -0.1673973078     -3.5928299174
  H70       1.1362584482     -1.1502197910     -4.0238960286
  H71       1.8481296261      0.2594473225     -3.2151893340
  H72       0.2626736940     -0.3381413317     -2.7282818457
  C73       0.6104218769      2.2666691018     -8.1064419802
  H74      -0.2075748288      2.5654568715     -8.7683211545
  H75       1.3089726711      3.1154482606     -8.0721773091
  H76       1.1279688135      1.4285633436     -8.5877315785

E_scf: -1423.81222880249 Hartrees
ZPE: 1765.43 kJ/mol
frequencies     6.41    18.98    20.52    27.04    33.46    38.84    42.15


7B-S-si

Final geometry
  N1       -2.0725802809      0.4158761786      0.6082092622
  H2       -2.7841932576      0.5308048561     -0.1155338034
  C3       -2.0729927261     -1.0176689299      1.0261856643
  C4       -1.5302775346     -1.9162814857     -0.1217628819
  N5       -0.1417891419     -1.5074478609     -0.4840044520
  H6        0.4769197700     -1.7642291472      0.2877491292
  Ag7      -0.0189771973      0.8850392346     -0.4789718474
  C8        1.8623810096      2.3123809627     -1.1284677853
  C9        0.7550054827      3.0192247732     -1.4721279683
  H10       0.3374584767      2.9549337807     -2.4743069574
  C11       2.5549667812      2.4691131866      0.2083587228
  H12       2.0941794171      3.3088049071      0.7476226333
  H13       2.3425877107      1.6526489207     -1.8510058795
  H14       0.3167146406      3.7554856135     -0.8017808271
  O15       2.2944563812      1.2454425347      0.9304804695
  H16       2.7903964850      1.2732425935      1.7657455001
  C17       4.0559078509      2.7058907679      0.0469706048
  H18       4.5373821867      2.8050678959      1.0276525884
  H19       4.5186437264      1.8680618971     -0.4852071869
  H20       4.2476818902      3.6286051098     -0.5112701714
  H21      -1.3633232945     -1.0825464494      1.8637444993
  H22      -2.1405123823     -1.7246406019     -1.0165971000
  C23      -1.6266553122     -3.4097413280      0.2311128943
  H24      -1.1779290133     -4.0278886924     -0.5506332306
  H25      -1.1067394954     -3.6246855277      1.1738863157
  H26      -2.6648933428     -3.7339429256      0.3350189918
  C27      -3.4568970730     -1.4744688602      1.5139886153
  H28      -3.4190290779     -2.4696605380      1.9632045294
  H29      -3.8458634906     -0.7949389956      2.2769273362
  H30      -4.1764135725     -1.5020974947      0.6851173762
  C31      -2.3846902236      1.3755652966      1.7167509978
  H32      -3.4517098423      1.3262400887      1.9719300662
  H33      -1.8372176257      1.0203016811      2.5909441966
  C34       0.3847424183     -2.1553087956     -1.7259352415
  H35       0.4742928332     -3.2405733008     -1.5853928832
  H36      -0.3719302523     -2.0022950202     -2.4976324937
  C37       4.2303406779     -0.6314154006     -3.0789824358
  C38       3.0472432084     -0.3110459400     -3.7558630611
  C39       1.7986446998     -0.7808294913     -3.3300799338
  C40       1.7203790711     -1.5958932805     -2.1770648379
  C41       2.9050099346     -1.9259399305     -1.4811668391
  C42       4.1335804181     -1.4370713422     -1.9402143484
  H43       3.0992041493      0.3072392454     -4.6501290498
  H44       5.0396048744     -1.7033646929     -1.3991025715
  C45      -1.3207058143      5.5126363639      0.8771224821
  C46      -0.6323318684      4.7703151681      1.8433682178
  C47      -0.9537471977      3.4369237694      2.1265756415
  C48      -1.9988193267      2.8098543143      1.4081327576
  C49      -2.7131748393      3.5493643535      0.4377628607
  C50      -2.3583403846      4.8794737493      0.1843605580
  H51       0.1652958869      5.2490616512      2.4083967793
  H52      -2.9188909691      5.4399631293     -0.5614577664
  C53      -3.8619330591      2.9496778971     -0.3482091429
  H54      -4.4960142208      3.7367526889     -0.7663034841
  H55      -3.5086636720      2.3473521097     -1.1976085090
  H56      -4.5027701892      2.3097058806      0.2698001993
  C57      -0.1701445253      2.7241319144      3.2122368429
  H58      -0.8152875081      2.3755098157      4.0277375673
  H59       0.3739577512      1.8543340726      2.8239165706
  H60       0.5655317698      3.4022523603      3.6551909372
  C61      -0.9868955441      6.9641867354      0.6255986981
  H62      -1.1678951371      7.2439966207     -0.4174886474
  H63      -1.6066516747      7.6205644842      1.2503588548
  H64       0.0593418871      7.1830311820      0.8629856858
  C65       5.5716435388     -0.1551529833     -3.5848625773
  H66       6.2920227874     -0.0413200623     -2.7679383967
  H67       5.9986268123     -0.8741690786     -4.2962037848
  H68       5.4881041523      0.8048173460     -4.1051214525
  C69       0.5725730558     -0.4084122370     -4.1412447757
  H70       0.1132233428     -1.2841811859     -4.6167595879
  H71      -0.2041775886      0.0712058638     -3.5307868632
  H72       0.8389514847      0.2894095122     -4.9405169633
  C73       2.8964255309     -2.7813114271     -0.2306663638
  H74       3.8859375741     -3.2109898990     -0.0492875897
  H75       2.6425908634     -2.1888861914      0.6601466189
  H76       2.1859236240     -3.6135542573     -0.2915211001

E_scf: -1423.81369024338 Hartrees
ZPE: 1765.85 kJ/mol
frequencies     5.84    18.12    23.69    32.17    38.61    39.33    46.30


7B-S-re

Final geometry
  N1       -2.0172064733     -0.6499280655      0.2847175886
  H2       -2.2997698334     -0.6626236524     -0.6973249800
  C3       -1.6159496334     -2.0370398677      0.6612339412
  C4       -0.2034407803     -2.3786505938      0.1094990129
  N5        0.7897258543     -1.3777229567      0.6087796314
  H6        0.7800422677     -1.4206342291      1.6290579561
  Ag7      -0.0758669164      0.7701933903      0.1626944538
  C8        0.9788816814      2.9301088829     -0.4220945877
  C9       -0.3216482411      3.1151933767     -0.0637323908
  H10      -1.1232094765      3.1052723419     -0.7974697300
  C11       1.4282286594      2.6805770469     -1.8455349213
  H12       2.4132822692      2.2011902491     -1.8106180384
  H13       1.7710527814      3.0868663869      0.3080205645
  H14      -0.5854398101      3.4296161404      0.9412247180
  O15       0.4745138049      1.7825515605     -2.4364911926
  H16       0.6681764444      1.7145401243     -3.3852812493
  C17       1.5339783035      3.9896139634     -2.6375867156
  H18       1.8955480057      3.7921862693     -3.6544929475
  H19       0.5577247769      4.4812601835     -2.6979208130
  H20       2.2426377228      4.6775930875     -2.1640547015
  H21      -1.5492421309     -2.0390492627      1.7590167302
  H22      -0.2235425645     -2.2618446142     -0.9837008043
  C23       0.1948406034     -3.8251646975      0.4442433727
  H24       1.2027727704     -4.0514956288      0.0884973621
  H25       0.1690936960     -4.0013175946      1.5275918543
  H26      -0.4770141724     -4.5426406477     -0.0324147762
  C27      -2.6650535048     -3.0746563299      0.2272042559
  H28      -2.4765113328     -4.0551598713      0.6705413623
  H29      -3.6674401301     -2.7717712782      0.5409509887
  H30      -2.6715017947     -3.1906163450     -0.8644861547
  C31      -3.1730016069     -0.1285645146      1.0812104708
  H32      -4.0621763854     -0.7520867972      0.9155509939
  H33      -2.8996616859     -0.2484901220      2.1306762574
  C34       2.1944997856     -1.6317955386      0.1580081354
  H35       2.6000473443     -2.5103210520      0.6788415573
  H36       2.1325839407     -1.8951237595     -0.8986261038
  C37       5.0166910759      1.6395079213      0.6938561101
  C38       4.7143845600      1.1422739902     -0.5781961926
  C39       3.7933726923      0.1054703763     -0.7732849683
  C40       3.1394149132     -0.4592777230      0.3465752637
  C41       3.4534446517      0.0138690069      1.6412340946
  C42       4.3716374950      1.0596850976      1.7907489077
  H43       5.2219156298      1.5624052654     -1.4446094049
  H44       4.6056567018      1.4134183017      2.7930282546
  C45      -4.2154143147      4.0172619062      0.2763130382
  C46      -3.6136449729      3.6438731048      1.4834549751
  C47      -3.2593117142      2.3178868743      1.7565096794
  C48      -3.5106543412      1.3192905892      0.7873154333
  C49      -4.1268603238      1.6770734908     -0.4329254552
  C50      -4.4594583809      3.0162882529     -0.6694378357
  H51      -3.4233160638      4.4048775607      2.2378883967
  H52      -4.9353075544      3.2804485272     -1.6119751962
  C53      -4.4394083517      0.6589596130     -1.5116584787
  H54      -5.2121483244      1.0379045090     -2.1867706224
  H55      -3.5613973054      0.4379291834     -2.1361783252
  H56      -4.8026521863     -0.2905143310     -1.1017148327
  C57      -2.6242189073      2.0018320126      3.0968353237
  H58      -3.2569063068      1.3469860177      3.7089948479
  H59      -1.6507344359      1.5044005728      2.9911726008
  H60      -2.4616098822      2.9194110797      3.6697683256
  C61      -4.6226117593      5.4486072013      0.0187197117
  H62      -4.6022294473      5.6855526038     -1.0500840872
  H63      -5.6445844488      5.6345401369      0.3742554308
  H64      -3.9649158729      6.1530138292      0.5386541123
  C65       6.0450048447      2.7298816077      0.8800550294
  H66       5.8224224890      3.3474942335      1.7563405063
  H67       7.0451111550      2.3021892686      1.0290759556
  H68       6.0998971405      3.3844849795      0.0039887482
  C69       3.5477118558     -0.3822134180     -2.1888698195
  H70       3.8094518730     -1.4398645504     -2.3142454340
  H71       2.4983575101     -0.2644790841     -2.4885581011
  H72       4.1597503908      0.1837144572     -2.8975579592
  C73       2.8432784241     -0.5868964415      2.8921327346
  H74       3.4551318287     -0.3549650727      3.7685341337
  H75       1.8392956700     -0.1882980338      3.0968270668
  H76       2.7651794505     -1.6796712841      2.8330004245

E_scf: -1423.81077028452 Hartrees
ZPE: 1767.45 kJ/mol
frequencies    16.49    20.74    24.86    30.67    38.08    45.05    48.62


8B-R-si

Final geometry
  N1       14.7134411178      1.7973481755     -0.4436024212
  H2       14.0929212340      2.3677655811      0.1334098699
  C3       16.0536433739      1.7835663898      0.2183882283
  C4       16.0422155178      0.9084885068      1.5079914355
  N5       15.5113789213     -0.4645441729      1.2352777357
  H6       16.2224336532     -0.9703485956      0.7032869267
  Ag7      13.7173438702     -0.3431231703     -0.2958126084
  C8       12.1375196202     -2.1010140107     -0.8844919302
  C9       11.7440933406     -0.9257524017     -1.4539082331
  H10      10.9737862835     -0.3143220908     -0.9911909600
  H11      12.0704275003     -0.6346765371     -2.4478344772
  H12      16.7344267758      1.3117387524     -0.5006793731
  H13      15.3358178482      1.3609699871      2.2146674853
  C14      14.7546742203      2.4305579584     -1.8031701844
  H15      15.0653390013      3.4798313111     -1.7076545973
  H16      15.5457090825      1.9184792712     -2.3528418941
  C17      15.2716597214     -1.2395141250      2.4968466199
  H18      16.2101836669     -1.3211172653      3.0599743078
  H19      14.5946296254     -0.6353963857      3.1032422243
  C20      13.5880125246     -5.2033233727      1.8755542937
  C21      12.8036284433     -4.1531181582      2.3672989888
  C22      13.3238791992     -2.8683542516      2.5640785544
  C23      14.6796185925     -2.6120415231      2.2508971338
  C24      15.4858074677     -3.6616459908      1.7541622118
  C25      14.9261880563     -4.9326437564      1.5717261192
  H26      11.7628564467     -4.3438373148      2.6228846662
  H27      15.5586752662     -5.7354598310      1.1969886125
  C28      10.9989038087      2.1555232028     -3.9837716271
  C29      12.1342273952      1.4540988967     -4.4055368293
  C30      13.3509010203      1.5255278223     -3.7170892596
  C31      13.4421999677      2.3264506873     -2.5539412666
  C32      12.3113616679      3.0585345765     -2.1275923841
  C33      11.1114470700      2.9528926285     -2.8410627691
  H34      12.0745913122      0.8400833304     -5.3022174336
  H35      10.2472142707      3.5213796334     -2.5021506758
  C36      19.9541761655      0.7639489375      3.3760785053
  C37      19.7711022125      0.2461764063      2.0899524554
  C38      18.5133159195      0.3014454812      1.4872559268
  C39      17.4204593538      0.8724405188      2.1589252432
  C40      17.6149805659      1.3845238962      3.4472902795
  C41      18.8735029904      1.3337409487      4.0530660650
  H42      20.9328718230      0.7226057750      3.8455562641
  H43      20.6069248580     -0.1967376805      1.5552565319
  H44      18.3929627608     -0.1009911337      0.4821731450
  H45      19.0066980041      1.7373231397      5.0528821149
  C46      17.4542458384      5.8129717543      1.0039539704
  C47      18.1677322080      4.9775619591      0.1414027524
  C48      17.7206154791      3.6760104429     -0.1029910952
  C49      16.5600948277      3.1916598799      0.5119653948
  C50      15.8505116793      4.0391501453      1.3780521578
  C51      16.2924175851      5.3403643890      1.6227918896
  H52      17.7991706213      6.8253707989      1.1937770896
  H53      19.0706107340      5.3369987490     -0.3442986559
  H54      14.9463457104      3.6883844878      1.8741799649
  H55      15.7322942736      5.9827444973      2.2967844856
  H56      16.7782698920      1.8325306980      3.9786650625
  H57      18.2820446596      3.0298387177     -0.7741758211
  C58      13.0554879551     -3.1008878199     -1.5519034105
  H59      13.5867402846     -3.6541060601     -0.7656402418
  C60      12.2671264852     -4.0931043718     -2.4167870269
  H61      11.7374225222     -3.5653845862     -3.2165152584
  H62      12.9456167012     -4.8293894014     -2.8656729356
  H63      11.5356475642     -4.6435497185     -1.8154217810
  H64      11.6858976542     -2.4318989389      0.0483447138
  O65      13.9937271661     -2.3507417368     -2.3372837076
  H66      14.5137760669     -2.9759903003     -2.8666318871
  C67      14.5303001054      0.7397448500     -4.2569298151
  H68      15.3743391107      1.3896233704     -4.5189321307
  H69      14.8917891517     -0.0058181592     -3.5381888015
  H70      14.2432038563      0.2020075083     -5.1653498410
  C71       9.7069194251      2.0858165662     -4.7630303667
  H72       8.8375973385      2.2300193992     -4.1129791425
  H73       9.6709465891      2.8672993110     -5.5334539311
  H74       9.5974664151      1.1226202765     -5.2724858851
  C75      12.3427501658      3.9622233091     -0.9103214144
  H76      11.5657725512      4.7292991743     -0.9809526259
  H77      12.1460364624      3.4069896848      0.0191972100
  H78      13.3021012061      4.4780971582     -0.7917965204
  C79      13.0194739558     -6.5941318649      1.7189881725
  H80      13.5115393366     -7.1410536004      0.9077803985
  H81      13.1603857698     -7.1793920194      2.6371045123
  H82      11.9441283509     -6.5688089604      1.5132239192
  C83      12.4104968736     -1.7990704674      3.1313833634
  H84      12.3611106076     -0.9078395154      2.4916058461
  H85      11.3913979224     -2.1822187536      3.2393515855
  H86      12.7375640612     -1.4661058380      4.1244208223
  C87      16.9458406611     -3.4629285558      1.3975384198
  H88      17.4742872259     -4.4208926681      1.3920967695
  H89      17.0663395217     -3.0339508924      0.3917248788
  H90      17.4677450892     -2.8027078526      2.0982582461

E_scf: -1807.27867055600 Hartrees
ZPE: 2044.84 kJ/mol
frequencies    17.46    24.38    27.53    32.15    35.82    38.13    42.40



8B-R-re

Final geometry
  N1        6.7689724026     -4.2265133630      4.4816787431
  H2        6.4435313031     -4.8997880187      3.7855316366
  C3        7.0054610542     -2.9298173166      3.7785981360
  C4        5.6709301417     -2.3416558481      3.2268191261
  N5        4.6160143343     -2.2740684949      4.2833726745
  H6        4.8486733349     -1.4858118093      4.8893794610
  Ag7       4.8542230646     -4.0841864266      5.8767297358
  C8        3.4388943980     -4.7560452425      7.8398013734
  C9        4.6744116410     -4.5584805906      8.3589988785
  H10       5.3954705427     -5.3706321118      8.4264756201
  H11       4.9537708210     -3.6090591344      8.8099977527
  H12       7.3942259367     -2.2442148730      4.5414381642
  H13       5.2914721400     -3.0441024460      2.4748713206
  C14       8.0123748661     -4.7933283505      5.0968215481
  H15       8.7302594534     -5.0518562841      4.3072331859
  H16       8.4644548739     -3.9861397214      5.6748733720
  C17       3.2552385040     -2.0063726988      3.7173424045
  H18       3.1948670900     -0.9692675399      3.3597490267
  H19       3.1581135643     -2.6407086645      2.8358991217
  C20       0.0075874299     -2.8517032394      6.4939224221
  C21       0.2059966236     -3.6355181549      5.3486761493
  C22       1.2435785454     -3.3776758112      4.4410772875
  C23       2.1334648091     -2.3047982530      4.6926543606
  C24       1.9373387828     -1.4967372217      5.8344860175
  C25       0.8876076044     -1.7881789123      6.7167017432
  H26      -0.4867688245     -4.4483331512      5.1369882163
  H27       0.7418494258     -1.1514648331      7.5875004824
  C28       7.2589962210     -8.2389736565      7.6473572101
  C29       7.7035860271     -7.0242376618      8.1840110668
  C30       7.9492917826     -5.9036969624      7.3813989162
  C31       7.7376227474     -5.9906721397      5.9849446405
  C32       7.3087093398     -7.2154837029      5.4256926313
  C33       7.0693773099     -8.3112052318      6.2644564805
  H34       7.8795800248     -6.9514443451      9.2558258407
  H35       6.7402631442     -9.2491284628      5.8210154568
  C36       6.2164540781      1.5274130244      1.3437290897
  C37       6.5113886191      1.3590018442      2.7004026064
  C38       6.3488986494      0.1095445591      3.3005122296
  C39       5.8895584167     -0.9894833352      2.5567615895
  C40       5.5955092597     -0.8084989911      1.2001387566
  C41       5.7590857422      0.4407567533      0.5948890578
  H42       6.3433079029      2.4992435279      0.8752742297
  H43       6.8703996232      2.1984063398      3.2896304569
  H44       6.5916436721     -0.0029824090      4.3567073412
  H45       5.5277256717      0.5627993842     -0.4596034573
  C46       9.9811805418     -3.3133925591      0.6450304375
  C47      10.1951558051     -2.4411702015      1.7146452438
  C48       9.2318377018     -2.3147194192      2.7192247433
  C49       8.0429052974     -3.0514748096      2.6666034294
  C50       7.8369638389     -3.9250543599      1.5867887811
  C51       8.7982614821     -4.0569456210      0.5833166928
  H52      10.7299438514     -3.4152372643     -0.1353139706
  H53      11.1116142147     -1.8604632634      1.7710824591
  H54       6.9213238065     -4.5113440914      1.5190372707
  H55       8.6235413538     -4.7376543918     -0.2454197252
  H56       5.2434980187     -1.6518009222      0.6100471436
  H57       9.4039198578     -1.6323271108      3.5486521478
  C58       2.9832517616     -6.0747586236      7.2492535527
  H59       3.7829800178     -6.8133269249      7.3629024462
  C60       1.6940661929     -6.5949373842      7.8814253362
  H61       1.8339263153     -6.7906031968      8.9501195350
  H62       0.8833701329     -5.8639583111      7.7732291044
  H63       1.3914546282     -7.5262629261      7.3926020820
  H64       2.7006420379     -3.9522890597      7.8575465203
  O65       2.8464325546     -5.9135252559      5.8213628834
  H66       2.0784855780     -5.3330504991      5.6600522856
  C67       8.4565750108     -4.6381957725      8.0458041412
  H68       9.4619891699     -4.3683059120      7.6997677143
  H69       7.8063232613     -3.7747428570      7.8540464606
  H70       8.5134630699     -4.7714395613      9.1301909465
  C71       7.0396344124     -9.4453370736      8.5295997548
  H72       6.2860340419    -10.1189549628      8.1086250084
  H73       7.9670018117    -10.0224621768      8.6410279647
  H74       6.7166495958     -9.1546836793      9.5349576273
  C75       7.0924248834     -7.3943164325      3.9355877096
  H76       7.1894094125     -8.4478871595      3.6569988592
  H77       6.0827069571     -7.0837994073      3.6294112377
  H78       7.8144228297     -6.8298838131      3.3347473780
  C79      -1.1522208483     -3.1137351463      7.4257040392
  H80      -0.9113634868     -2.8361652153      8.4572194465
  H81      -2.0304638788     -2.5261694587      7.1280090819
  H82      -1.4496503068     -4.1676951004      7.4134598919
  C83       1.3511447033     -4.2484588899      3.2026050074
  H84       2.3252676343     -4.7460434543      3.1232471669
  H85       0.5858088400     -5.0299514667      3.2157346523
  H86       1.2030679060     -3.6666935046      2.2846696356
  C87       2.8270249745     -0.3088419410      6.1426322402
  H88       2.3177663952      0.3919121167      6.8106695965
  H89       3.7534546076     -0.6118669901      6.6512819993
  H90       3.1103310981      0.2449875747      5.2403827182

E_scf: -1807.27809607431 Hartrees
ZPE: 2045.82 kJ/mol
frequencies    15.51    23.20    27.40    31.48    37.19    38.25    39.25


8B-S-si

Final geometry
  N1        2.2841248241     -4.8711574337      0.8747925720
  H2        2.0240442146     -4.2510396312      0.1058686062
  C3        3.7311859893     -4.6324722273      1.1709079937
  C4        3.9427389529     -3.3507400639      2.0334338869
  N5        3.0763051941     -3.3812557500      3.2494114256
  H6        3.3915991270     -4.1552981889      3.8371277156
  Ag7       0.8825544875     -4.1177773856      2.6277320854
  C8       -1.2960531471     -3.8786237607      3.7300687483
  C9       -1.5643216078     -3.9697996420      2.4006265788
  H10      -1.6927503461     -3.0790144583      1.7899102968
  H11      -1.7814149804     -4.9255834374      1.9278198210
  H12       4.0537518793     -5.4887035641      1.7755219739
  H13       3.6071782936     -2.4842619728      1.4504806833
  C14       2.0161439597     -6.2740091132      0.4138925012
  H15       2.5503189864     -6.4608405923     -0.5270623769
  H16       2.4585728713     -6.9320667556      1.1634040195
  C17       3.1708193512     -2.1330336308      4.0677867785
  H18       4.1977975465     -1.9999714563      4.4327553159
  H19       2.9724688788     -1.3014538534      3.3897554959
  C20       0.3574488451     -2.0890071282      7.3922813066
  C21       0.1832239868     -1.2496120217      6.2854219836
  C22       1.0756273886     -1.2495375671      5.2054069245
  C23       2.1881760002     -2.1228745525      5.2223674463
  C24       2.3871076562     -2.9690800956      6.3376181585
  C25       1.4637349691     -2.9475271115      7.3932224132
  H26      -0.6603161722     -0.5620852687      6.2701243968
  H27       1.6324597029     -3.5964239200      8.2508881059
  C28      -2.2260301335     -7.1351042585     -0.0172812792
  C29      -1.4894839778     -7.6459671771      1.0582369841
  C30      -0.1231339330     -7.3822472047      1.2151329712
  C31       0.5378834971     -6.5683965789      0.2647274924
  C32      -0.1889639012     -6.0509261726     -0.8318077871
  C33      -1.5543825367     -6.3375056759     -0.9498003548
  H34      -1.9881084999     -8.2823571723      1.7870720475
  H35      -2.1037322045     -5.9364833081     -1.7995162713
  C36       8.1227423494     -2.7802763155      3.0450781124
  C37       7.4379609708     -3.9097031157      3.5052213118
  C38       6.0955374658     -4.0975522083      3.1706472260
  C39       5.4175498337     -3.1609347960      2.3734547135
  C40       6.1126565653     -2.0330802962      1.9217414392
  C41       7.4572621823     -1.8431103128      2.2517931740
  H42       9.1673271403     -2.6335758392      3.3044754020
  H43       7.9484659440     -4.6447062754      4.1216209854
  H44       5.5810881336     -4.9855358076      3.5359617988
  H45       7.9814359041     -0.9627220992      1.8907224661
  C46       6.0453939827     -4.5769990109     -2.4958022853
  C47       6.2735416806     -5.5671733682     -1.5376093118
  C48       5.5359853228     -5.5772888605     -0.3504488631
  C49       4.5662155416     -4.5982885606     -0.1035835777
  C50       4.3457347505     -3.6061458583     -1.0727862852
  C51       5.0781054998     -3.5946591385     -2.2607340161
  H52       6.6164654764     -4.5686006605     -3.4198168970
  H53       7.0231331640     -6.3338299350     -1.7124702877
  H54       3.6022112479     -2.8277448445     -0.9049141801
  H55       4.8963183870     -2.8188102696     -2.9994430398
  H56       5.6009542708     -1.3003020696      1.3017728706
  H57       5.7205484876     -6.3495574983      0.3929412164
  C58      -1.2093083353     -5.0782643510      4.6554637425
  H59      -1.4468271509     -5.9811528064      4.0842861183
  C60      -2.1495867753     -4.9564440561      5.8534816851
  H61      -1.9206306232     -4.0560232948      6.4366454752
  H62      -3.1938434326     -4.8937686932      5.5286199180
  H63      -2.0373817764     -5.8301656300      6.5030053747
  H64      -1.1907581552     -2.9009834559      4.2016559087
  O65       0.1570644695     -5.2683483261      5.0708856868
  H66       0.3848769512     -4.5734557160      5.7176161733
  C67       0.5976638735     -7.9981824272      2.3997261343
  H68       1.4097992431     -8.6652093584      2.0852092155
  H69       1.0311870288     -7.2432938196      3.0681990522
  H70      -0.0957711042     -8.5964819193      2.9979993323
  C71      -3.6894503344     -7.4689477243     -0.1865225239
  H72      -4.2275913614     -6.6669993559     -0.7025397836
  H73      -3.8156039575     -8.3822100027     -0.7826331241
  H74      -4.1761262199     -7.6423799810      0.7790945920
  C75       0.4558999294     -5.1755274951     -1.8881991464
  H76      -0.1430936819     -5.1725826152     -2.8035406363
  H77       0.5319993313     -4.1276815998     -1.5623061170
  H78       1.4646583623     -5.5084483254     -2.1554182452
  C79       0.8207715888     -0.2894079669      4.0597752359
  H80       0.7344144955     -0.8049645897      3.0944938069
  H81      -0.1092087655      0.2633102474      4.2217843088
  H82       1.6246610784      0.4502147432      3.9602987608
  C83      -0.5857709654     -2.0348717453      8.5708864977
  H84      -0.6772446263     -3.0107684087      9.0593816296
  H85      -0.2213924797     -1.3270900117      9.3268457620
  H86      -1.5859825589     -1.7038534760      8.2724752584
  C87       3.5662124743     -3.9171615992      6.4393108947
  H88       3.7898994254     -4.1407736824      7.4866608204
  H89       3.3562585109     -4.8804831845      5.9523010264
  H90       4.4761863566     -3.5072028555      5.9890674158

E_scf: -1807.28141916892 Hartrees
ZPE: 2045.34 kJ/mol
frequencies    16.24    27.18    27.21    32.99    36.57    40.13    43.03


8B-S-re

Final geometry
  N1        2.2776689338     -5.1169776410      1.2054275529
  H2        2.0110274905     -4.3014399161      0.6511412327
  C3        3.7464377320     -5.0299641476      1.4526938505
  C4        4.0818837103     -3.7684353601      2.3083352221
  N5        3.2459081150     -3.7037324511      3.5470576483
  H6        3.6289343022     -4.3835176277      4.2066508624
  Ag7       1.0693329896     -4.6038739692      3.2168897062
  C8       -1.0837282154     -4.4342770233      4.4999406238
  C9       -0.9108247736     -5.7258813639      4.1188141507
  H10      -1.2732437246     -6.1069126052      3.1663999648
  H11      -0.5148938630     -6.4617897205      4.8142263287
  H12       4.0057443601     -5.9215089422      2.0371354217
  H13       3.8008544472     -2.8882657549      1.7172208114
  C14       1.8695149115     -6.3309680904      0.4334196876
  H15       2.2748604256     -6.2826602688     -0.5862445012
  H16       2.3506441500     -7.1823015215      0.9168442705
  C17       3.3065182025     -2.3648874119      4.2183752694
  H18       4.3293933326     -2.1706627250      4.5678710173
  H19       3.0938529783     -1.6242896086      3.4460524157
  C20       0.4646513945     -1.9707292636      7.4903565053
  C21       0.2821124165     -1.2814269914      6.2856848049
  C22       1.1834630503     -1.3952190247      5.2200763333
  C23       2.3126921583     -2.2375864435      5.3556657290
  C24       2.5189011371     -2.9308666747      6.5702547365
  C25       1.5908202679     -2.7914870610      7.6095452153
  H26      -0.5755693167     -0.6194335202      6.1793861020
  H27       1.7628143227     -3.3256684375      8.5421784104
  C28      -2.4540173632     -6.8757266852      0.3671904960
  C29      -1.6182537708     -7.7840386623      1.0282359529
  C30      -0.2270071395     -7.6274828072      1.0594256329
  C31       0.3638214063     -6.5207087023      0.4050971022
  C32      -0.4619328061     -5.6082170245     -0.2900701330
  C33      -1.8533088368     -5.7914928035     -0.2834851399
  H34      -2.0609046053     -8.6442143875      1.5267964494
  H35      -2.4776338202     -5.0884589232     -0.8328387492
  C36       8.3010441631     -3.4831092380      3.2705404210
  C37       7.5492738875     -4.5707650744      3.7260125242
  C38       6.1948881562     -4.6676651599      3.4035913398
  C39       5.5707199332     -3.6807682764      2.6237128143
  C40       6.3328307357     -2.5956152202      2.1747763248
  C41       7.6902214997     -2.4966312012      2.4930550297
  H42       9.3553921485     -3.4070078347      3.5203615839
  H43       8.0172440901     -5.3442859842      4.3286671087
  H44       5.6284369777     -5.5265923911      3.7617378502
  H45       8.2668415729     -1.6484012876      2.1349606583
  C46       6.0169402316     -5.1175066352     -2.2424607140
  C47       6.2059136757     -6.1093658551     -1.2775812374
  C48       5.4782804703     -6.0740852372     -0.0848269918
  C49       4.5592297024     -5.0477174210      0.1620303628
  C50       4.3766262478     -4.0555409492     -0.8143688169
  C51       5.0986947279     -4.0889788941     -2.0082251694
  H52       6.5794417907     -5.1444661101     -3.1712824647
  H53       6.9165199977     -6.9125065704     -1.4515338161
  H54       3.6685133166     -3.2443734812     -0.6496261844
  H55       4.9460161541     -3.3130579969     -2.7533386406
  H56       5.8637735487     -1.8254408493      1.5665619946
  H57       5.6315840890     -6.8484553723      0.6636027417
  H58      -0.8163595946     -4.1313853487      5.5118040753
  C59      -1.7372038278     -3.3702349823      3.6263165668
  H60      -1.4323759269     -2.3928986480      4.0081806492
  C61      -3.2658928652     -3.4671784856      3.6525380760
  H62      -3.5985416873     -4.4309813041      3.2473787078
  H63      -3.6483883188     -3.3863650418      4.6756953544
  H64      -3.7000865784     -2.6606009709      3.0538506812
  O65      -1.2256022447     -3.4024951144      2.2846883011
  H66      -1.6448275404     -4.1314738174      1.7918517584
  C67       0.5966954034     -8.6660267866      1.7951165254
  H68       1.2862581145     -9.1929062370      1.1245734303
  H69       1.1999867947     -8.2250081856      2.5990267222
  H70      -0.0532515184     -9.4194578332      2.2490079686
  C71      -3.9485389052     -7.0891031290      0.3148798622
  H72      -4.4862811461     -6.1452405120      0.1778047694
  H73      -4.2192985339     -7.7420249934     -0.5249936934
  H74      -4.3191581182     -7.5672736083      1.2277749686
  C75       0.0964761079     -4.4184991694     -1.0463971828
  H76      -0.5834741784     -4.1209516082     -1.8501698804
  H77       0.2111438329     -3.5420138775     -0.3930847523
  H78       1.0689048040     -4.6313039062     -1.5034909898
  C79       0.9230936797     -0.5847087435      3.9640894306
  H80       0.8181101544     -1.2136253540      3.0710480200
  H81      -0.0014468065     -0.0089245495      4.0659344857
  H82       1.7279599081      0.1338445854      3.7660813284
  C83       3.7159943224     -3.8344676303      6.7929597506
  H84       3.9211486843     -3.9449902760      7.8618081967
  H85       3.5423860401     -4.8483554321      6.4030243991
  H86       4.6279518402     -3.4519159745      6.3219333945
  C87      -0.4958677950     -1.7931052798      8.6428230513
  H88      -0.5513606342     -2.6938220426      9.2629184501
  H89      -0.1762715776     -0.9692741545      9.2942593103
  H90      -1.5056768814     -1.5549777801      8.2924910500


E_scf: -1807.27677099432 Hartrees
ZPE: 2044.90 kJ/mol
frequencies    17.03    26.97    28.43    28.81    33.28    35.11    41.62


5C-R-si

Final geometry

  C1       -4.4062003025     -1.6261494748     -0.2418897758
  C2       -3.9413250762     -1.1048131768     -1.4526984722
  C3       -3.3147820555      0.1458048088     -1.4816881565
  C4       -3.1536734814      0.8918405932     -0.3059695926
  C5       -3.6386260531      0.3657358488      0.9018744362
  C6       -4.2532793313     -0.8876835833      0.9371096611
  H7       -4.0779423964     -1.6628085366     -2.3752345390
  H8       -4.6298266237     -1.2792453567      1.8780880772
  C9        4.8447651139     -0.8811054833     -2.3880912860
  C10       4.5284580507     -1.1712215847     -1.0580632486
  C11       3.9513464358     -0.1898215430     -0.2458638435
  C12       3.6938187961      1.0936556022     -0.7482467187
  C13       4.0333945194      1.3802274759     -2.0802913497
  C14       4.5955533491      0.3979628441     -2.8983034381
  H15       4.7401838185     -2.1554535435     -0.6489366831
  H16       4.8567977536      0.6346531602     -3.9259791670
  H17       3.8779497277      2.3818204285     -2.4786606462
  H18       3.7185379264     -0.4170897985      0.7925792392
  H19       5.2977406150     -1.6403443512     -3.0194631372
  H20      -4.8995610604     -2.5938036469     -0.2178285362
  H21      -2.9706732657      0.5553793834     -2.4295980336
  H22      -3.5572452860      0.9467338790      1.8194294288
  N23       1.7078327924      2.5383536094     -0.2692859459
  H24       1.7705507155      3.0128160495     -1.1733469237
  C25       1.0162971017      3.4519854389      0.6875208574
  C26      -0.4862128847      3.5938004847      0.3128386132
  N27      -1.1539702530      2.2573844134      0.3065359925
  H28      -1.2767807330      1.9582593095      1.2771469329
  Ag29      0.3145112046      0.6349219351     -0.6737673338
  C30      -0.0555909558     -1.8421879498     -0.9983575835
  C31       0.6815068715     -1.3031982220     -2.0109313176
  H32       0.1994375831     -0.9275506452     -2.9124461978
  C33       0.5191886436     -2.5807112873      0.1899181770
  H34       1.6115976145     -2.4704032128      0.1457512527
  H35      -1.1425977953     -1.8238679734     -1.0824621646
  H36       1.7651737593     -1.3925798794     -2.0328614741
  C37       0.0244506888     -1.9334716529      1.5012084694
  H38       0.4068369826     -0.9061690385      1.5860747247
  H39      -1.0687524708     -1.8818074831      1.5417735223
  H40       0.3749741004     -2.4804349243      2.3806397706
  H41       1.0714417081      2.9523650320      1.6655199687
  H42      -0.5417277015      3.9584629532     -0.7230118936
  C43      -1.2050543917      4.5931941167      1.2343476841
  H44      -2.2786758809      4.6184725521      1.0309590367
  H45      -1.0660351112      4.3222231719      2.2891005526
  H46      -0.8330901060      5.6108346880      1.0948088190
  C47       1.7085328034      4.8210316040      0.7885347643
  H48       1.2952039043      5.4222707749      1.6015804337
  H49       2.7770933939      4.7096798031      0.9892024885
  H50       1.5956237460      5.3876606367     -0.1450314075
  C51      -2.5023313922      2.2565352269     -0.3406044496
  H52      -3.1648778733      2.9873012174      0.1422796191
  H53      -2.3615329735      2.5805203736     -1.3768909903
  C54       3.0946750966      2.1590375183      0.1429692275
  H55       3.0315141965      1.7902736572      1.1718122791
  H56       3.7501411980      3.0401722686      0.1524306417
  C57       0.2345796124     -4.1336501494      0.1041292370
  C58       0.6912242592     -4.6649724824     -1.2698649606
  H59       1.7411548211     -4.4137153454     -1.4671164406
  H60       0.5999426084     -5.7562800562     -1.3021063114
  H61       0.0895080438     -4.2586828215     -2.0901284745
  C62       1.0603456055     -4.8515025033      1.1923269558
  H63       2.1295609118     -4.6250457871      1.0956532702
  H64       0.7454572182     -4.5814919663      2.2054969638
  H65       0.9418819939     -5.9365680534      1.0951433654
  C66      -1.2589542098     -4.4593835845      0.3042439998
  H67      -1.4195268730     -5.5395183966      0.2111199976
  H68      -1.6142232269     -4.1611140963      1.2965753795
  H69      -1.8941155260     -3.9706778682     -0.4441185221

E_scf: -1269.95373249664 Hartrees
ZPE: 1613.15 kJ/mol
frequencies    10.03    14.22    21.24    33.03    40.08    41.30    52.04



5C-R-re

Final geometry
  C1        0.3596419574     -4.8098478307     -2.8518986306
  C2        0.3039898881     -5.2200010026     -1.5166087911
  C3        0.8143645960     -4.3973407919     -0.5084284101
  C4        1.3996056148     -3.1611640204     -0.8179134242
  C5        1.4609482147     -2.7648636694     -2.1628464158
  C6        0.9382466996     -3.5781768851     -3.1720040299
  H7       -0.1342489579     -6.1802977936     -1.2583017294
  H8        0.9978788510     -3.2564663802     -4.2081301778
  C9       -4.1165463976      3.4513893997     -0.4255066353
  C10      -3.2944250283      3.2389329321     -1.5353976030
  C11      -1.9188860469      3.0562258183     -1.3622565436
  C12      -1.3487997615      3.0927575415     -0.0824691253
  C13      -2.1807026642      3.3263695282      1.0239803782
  C14      -3.5565959337      3.4955060475      0.8563094738
  H15      -3.7203901294      3.2237108788     -2.5350346519
  H16      -4.1881259703      3.6805527599      1.7209079895
  H17      -1.7520045811      3.3991016031      2.0226839597
  H18      -1.2808544646      2.9022207015     -2.2305200941
  H19      -5.1849863543      3.5973197904     -0.5579586756
  H20      -0.0356304708     -5.4484032239     -3.6369204285
  H21       0.7715134039     -4.7269578309      0.5278321779
  H22       1.9352993770     -1.8260461721     -2.4425334224
  N23       0.4652884111      1.6338958341      0.8122746723
  H24      -0.0060195277      1.6615879711      1.7196214937
  C25       1.9251057425      1.4407153618      1.0587134375
  C26       2.2491641356     -0.0565695322      1.3232451188
  N27       1.7808312289     -0.8769885582      0.1636823255
  H28       2.2811022662     -0.5469528926     -0.6645454735
  Ag29     -0.4963087826     -0.3283779493     -0.2051431656
  C30      -2.4271514403     -1.8042029721     -0.8247261064
  C31      -2.7563594485     -0.4779325978     -0.8187340640
  H32      -3.2640513827     -0.0102403859      0.0207090176
  C33      -2.6983786624     -2.8114950206      0.2741524878
  H34      -1.8437362856     -3.5016096801      0.2705430135
  H35      -2.0408146645     -2.2195510580     -1.7540960787
  H36      -2.6957634795      0.1137169034     -1.7287903280
  C37      -2.7793341713     -2.1712657542      1.6698240560
  H38      -1.8584795835     -1.6143567873      1.8925123804
  H39      -3.6170457910     -1.4734823515      1.7668985561
  H40      -2.8908133477     -2.9316052864      2.4464439790
  H41       2.4258722024      1.7250659037      0.1219126815
  H42       1.6548976330     -0.3896734842      2.1864282372
  C43       3.7389601563     -0.2631378338      1.6384244782
  H44       3.9692831569     -1.3183139401      1.8041651606
  H45       4.3708226611      0.0985196041      0.8166782527
  H46       4.0279113809      0.2687336844      2.5478258149
  C47       2.4319766155      2.3493551980      2.1906388047
  H48       3.5233393841      2.3779736445      2.2341402144
  H49       2.0919800179      3.3787915510      2.0461713346
  H50       2.0621545891      2.0035500575      3.1647590015
  C51       2.0265549900     -2.3401463665      0.2925378889
  H52       3.1055575367     -2.5472995492      0.3227100845
  H53       1.6158154343     -2.6540401537      1.2580278782
  C54       0.1409123462      2.9082187243      0.1011515650
  H55       0.6368284033      2.8686032271     -0.8739363925
  H56       0.5575912574      3.7690700086      0.6434573241
  C57      -3.9523122545     -3.7156479668     -0.0879379708
  C58      -3.7696738670     -4.3246713706     -1.4952810600
  H59      -2.8007889638     -4.8300982808     -1.5926026037
  H60      -4.5534995968     -5.0658894035     -1.6864188038
  H61      -3.8404027761     -3.5697689620     -2.2864936611
  C62      -4.0384819411     -4.8759194128      0.9255396368
  H63      -3.1041558321     -5.4503836855      0.9560566794
  H64      -4.2594957570     -4.5299087483      1.9401897397
  H65      -4.8409943143     -5.5637478310      0.6362111808
  C66      -5.2647915300     -2.9104221560     -0.0553046225
  H67      -6.1019249791     -3.5504232098     -0.3565412411
  H68      -5.4910256812     -2.5308301571      0.9470907728
  H69      -5.2380985456     -2.0591318374     -0.7455381097

E_scf: -1269.95061254198 Hartrees
ZPE: 1613.92 kJ/mol
frequencies     8.03    17.21    24.49    33.29    36.32    41.43    51.78


5C-S-si

Final geometry
  C1        3.5076593662      3.7554732424      1.3938076194
  C2        3.2036004567      3.7247746167      0.0302087657
  C3        3.2092266788      2.5093114604     -0.6611678779
  C4        3.5279133574      1.3128613988     -0.0035787247
  C5        3.8508245712      1.3580377297      1.3621338002
  C6        3.8317998725      2.5682333769      2.0586152899
  H7        2.9673731486      4.6450323188     -0.4972200446
  H8        4.0871314425      2.5873939657      3.1145618834
  C9       -4.6695616307     -1.5736131655      1.0042701994
  C10      -3.7760935473     -1.4050546905      2.0658818284
  C11      -2.4835761581     -1.9324328551      1.9830071046
  C12      -2.0730670367     -2.6405462634      0.8448913846
  C13      -2.9820370529     -2.8129720958     -0.2112224444
  C14      -4.2691764333     -2.2768461965     -0.1370936862
  H15      -4.0879171641     -0.8757566187      2.9621494915
  H16      -4.9649971678     -2.4249958391     -0.9582486090
  H17      -2.6942639133     -3.3919283351     -1.0877939509
  H18      -1.7973564794     -1.8149375975      2.8196330573
  H19      -5.6774354118     -1.1735934931      1.0714142326
  H20       3.5055705771      4.6987203152      1.9327234379
  H21       2.9771741368      2.4926058099     -1.7241635568
  H22       4.1399700832      0.4491044963      1.8877935592
  N23       2.6769866548     -1.0366878952     -0.2044045196
  H24       3.0598258857     -1.3183504687      0.7009292755
  C25       2.5419784655     -2.2602903191     -1.0488143327
  C26       1.5083008798     -3.2298208613     -0.4118316508
  N27       0.1833176502     -2.5603118081     -0.2287567534
  H28      -0.3062332520     -2.5806131179     -1.1266985713
  Ag29      0.4630979296     -0.2441929604      0.2446830111
  C30      -1.3685616209      1.4384580213      0.4504226403
  C31      -0.1665572872      1.9394375551      0.8650944648
  H32       0.1173549793      1.8959629867      1.9147990788
  C33      -2.0181533887      1.6357846468     -0.9061462407
  H34      -2.5573646651      0.7026014137     -1.1237921229
  H35      -1.9897621435      0.9442587808      1.1948962641
  H36       0.4642298978      2.5493030806      0.2253024977
  C37      -0.9972081198      1.8606619622     -2.0342677158
  H38      -1.4910219013      1.9198161847     -3.0070485633
  H39      -0.4160833564      2.7783201147     -1.8997279456
  H40      -0.2856879439      1.0243015022     -2.0834815016
  H41       2.1352652538     -1.9145867565     -2.0103280011
  H42       1.8608649818     -3.4723810505      0.6008320836
  C43       1.3722988674     -4.5300934398     -1.2210531382
  H44       0.5574199015     -5.1497147675     -0.8362842577
  H45       1.1633106017     -4.3123498301     -2.2765852394
  H46       2.2805937632     -5.1353403871     -1.1746520760
  C47       3.8875528638     -2.9590698159     -1.3025665778
  H48       3.7840668513     -3.7756754268     -2.0208537346
  H49       4.6227173575     -2.2651695639     -1.7173595796
  H50       4.2979357479     -3.3732842167     -0.3723554345
  C51       3.5749683628      0.0112760942     -0.7757725086
  H52       3.2517594715      0.1825967591     -1.8077703788
  H53       4.6113434781     -0.3508991836     -0.8178140820
  C54      -0.6904003884     -3.2479804995      0.7726226145
  H55      -0.7732745189     -4.3180538337      0.5367068991
  H56      -0.1920413011     -3.1676990987      1.7438836162
  C57      -3.1462743565      2.7500845371     -0.8379979827
  C58      -2.5506852633      4.1519558520     -0.6090347864
  H59      -1.9131057272      4.4699979720     -1.4412011816
  H60      -3.3570095300      4.8887150520     -0.5184647502
  H61      -1.9592104773      4.1982960065      0.3127678216
  C62      -4.1311140106      2.4278997827      0.3066943104
  H63      -4.9882601107      3.1090433127      0.2657784068
  H64      -4.5144279589      1.4028347520      0.2298162609
  H65      -3.6715111335      2.5465737760      1.2944482128
  C66      -3.9371134580      2.7402046067     -2.1629772118
  H67      -4.7826961363      3.4340546022     -2.0966316315
  H68      -3.3276776303      3.0543887302     -3.0162252461
  H69      -4.3415267205      1.7435107625     -2.3797622688


E_scf: -1269.95181565960 Hartrees
ZPE: 1614.10 kJ/mol
frequencies     5.50    16.18    28.15    31.35    39.16    41.06    53.53


5C-S-re

Final geometry
  C1       -3.9676603283     -3.3651164141     -1.4435374672
  C2       -3.3602432433     -2.6047879129     -2.4462510706
  C3       -2.9504880764     -1.2941746318     -2.1799648173
  C4       -3.1506213225     -0.7262534289     -0.9143863707
  C5       -3.7795850102     -1.4929158311      0.0800738581
  C6       -4.1774469769     -2.8061066403     -0.1782462107
  H7       -3.2142266666     -3.0256649082     -3.4373866254
  H8       -4.6663919112     -3.3858501282      0.5997049577
  C9        5.4258848450     -0.6480034155     -1.3643748498
  C10       5.0837254252     -1.1993679579     -0.1269686065
  C11       4.1414668494     -0.5626253875      0.6869483979
  C12       3.5375875116      0.6358753069      0.2817174548
  C13       3.9029485227      1.1907540962     -0.9555811515
  C14       4.8330006373      0.5498800300     -1.7771861771
  H15       5.5549702352     -2.1184121508      0.2108282330
  H16       5.1088091306      0.9943177146     -2.7294524887
  H17       3.4805149547      2.1424669218     -1.2748826894
  H18       3.8894527019     -0.9891914582      1.6554103191
  H19       6.1602014533     -1.1386176976     -1.9969326966
  H20      -4.2904869221     -4.3817076158     -1.6496734974
  H21      -2.4881937243     -0.7022670010     -2.9675638621
  H22      -3.9813508310     -1.0570786442      1.0577377684
  N23      -1.6042631933      0.7589378142      0.3549500833
  H24      -1.9148965512      0.2783386316      1.2029945725
  C25      -1.1979833330      2.1442483030      0.7338742028
  C26       0.1833204210      2.1355704698      1.4495759924
  N27       1.2122375711      1.5119234816      0.5648133682
  H28       1.3268493181      2.1134563324     -0.2545602601
  Ag29      0.3230271948     -0.5183650708     -0.3358557521
  C30       1.3376286421     -2.8369463501     -0.6793282925
  C31       0.5349624531     -2.4626529334     -1.7139082817
  H32      -0.4833586432     -2.8335055781     -1.8035460682
  C33       0.9245460027     -3.7685217051      0.4383258919
  H34      -0.1430446852     -3.9913311468      0.3021281105
  H35       2.3803231035     -2.5185495163     -0.6920162208
  H36       0.9418450098     -1.9250136800     -2.5694077543
  C37       1.0901400962     -3.0723753780      1.8054901166
  H38       0.7970140690     -3.7282841186      2.6292741217
  H39       2.1226781095     -2.7509511745      1.9769199699
  H40       0.4503952583     -2.1802995478      1.8590013562
  H41      -1.0803530996      2.6901286772     -0.2134126351
  H42       0.1062236796      1.4769445907      2.3269406024
  C43       0.5824317069      3.5438835587      1.9195092438
  H44       1.5710457834      3.5436279415      2.3847424908
  H45       0.6029672573      4.2485957073      1.0779906549
  H46      -0.1160914736      3.9281821235      2.6662343331
  C47      -2.2718855859      2.8435141813      1.5843551568
  H48      -2.0736788035      3.9126563902      1.6892548736
  H49      -3.2605811940      2.7480565616      1.1279059691
  H50      -2.3195861489      2.4063890595      2.5903236329
  C51      -2.7259860770      0.6980040587     -0.6303307884
  H52      -2.3766957652      1.1792299687     -1.5495980349
  H53      -3.5909594812      1.2722954904     -0.2707333225
  C54       2.5573630563      1.3447837284      1.1920508285
  H55       2.9729560050      2.3194079666      1.4812236684
  H56       2.4160519881      0.7674875139      2.1114297296
  C57       1.6775920914     -5.1554362023      0.3359494817
  C58       3.1918241300     -5.0178379146      0.5942733779
  H59       3.4052246237     -4.6403394859      1.6005320330
  H60       3.6728405060     -5.9985986485      0.5075115539
  H61       3.6786903228     -4.3549218592     -0.1309587701
  C62       1.4563804640     -5.7512943593     -1.0693648226
  H63       1.8909297716     -6.7553229865     -1.1265945434
  H64       0.3875850539     -5.8381691054     -1.3024438260
  H65       1.9231464735     -5.1442824422     -1.8529194840
  C66       1.0756183679     -6.1291380067      1.3705849378
  H67       1.5082930182     -7.1269883188      1.2378372845
  H68       1.2789775008     -5.8233336667      2.4019424183
  H69      -0.0109646369     -6.2196687763      1.2486347108

E_scf: -1269.95144411429 Hartrees
ZPE: 1612.71 kJ/mol
frequencies     6.27    13.26    16.88    29.20    34.13    38.11    49.33


6C-R-si

Final geometry
  C1       11.7882177678      2.9697766296      0.5080825780
  H2       11.4368564262      3.6958899903      1.2532472784
  H3       12.0502590185      3.5279913475     -0.3967021161
  C4       16.9776328541      0.7812476093      0.8021792079
  H5       17.8575745031      1.3671037027      1.1009181071
  H6       16.6596743002      0.1997808243      1.6736731693
  C7       17.9554657363     -1.8778124357     -2.4656336111
  C8       17.3234399630     -2.3747287528     -1.3219053018
  C9       17.0035976586     -1.5116632963     -0.2686902275
  C10      17.3202418606     -0.1472880916     -0.3400290937
  C11      17.9727959741      0.3370711180     -1.4847152817
  C12      18.2800423680     -0.5188290144     -2.5447057411
  H13      17.0895379393     -3.4332500551     -1.2440749674
  H14      18.7881634413     -0.1309250401     -3.4232437079
  C15       8.6666081820      0.1025603482     -0.3557816413
  C16       9.3332267863      0.7479971678     -1.4015715318
  C17      10.3483345889      1.6689369297     -1.1215488199
  C18      10.7028059153      1.9628136542      0.2031379854
  C19      10.0152351036      1.3213620112      1.2456637362
  C20       9.0095571854      0.3916583831      0.9698612532
  H21       9.0543073812      0.5470278484     -2.4326607493
  H22       8.4818131293     -0.0923609414      1.7871505887
  C23      18.6513467062      5.4468252030      2.4023716606
  C24      17.9869317655      5.4678205635      1.1721448561
  C25      16.9583281106      4.5593256634      0.9185019850
  C26      16.5780956400      3.6174898132      1.8882576559
  C27      17.2519003291      3.6043069101      3.1155126827
  C28      18.2810618911      4.5140266418      3.3736313607
  H29      19.4518460204      6.1537418766      2.6008306068
  H30      18.2672934651      6.1918846033      0.4120810760
  H31      16.4479667956      4.5976706475     -0.0434574670
  H32      16.9661439017      2.8826589663      3.8775274172
  H33      18.7928714106      4.4906728018      4.3315859421
  C34      12.9236522758      5.7661070363      4.7113509064
  C35      13.1730397026      6.3510334926      3.4678667061
  C36      13.5627845396      5.5573645830      2.3855914155
  C37      13.7123411054      4.1730260864      2.5320169811
  C38      13.4594129931      3.5948801760      3.7864684593
  C39      13.0674228098      4.3840230492      4.8688349621
  H40      12.6191192601      6.3812580093      5.5532399258
  H41      13.0628877705      7.4238216983      3.3368760009
  H42      13.7582370164      6.0195823564      1.4205789070
  H43      13.5726436276      2.5209942283      3.9321638547
  H44      12.8776264836      3.9214701101      5.8335371628
  H45      10.2515588334      1.5652746084      2.2803473190
  H46      10.8525839014      2.1819868660     -1.9384917025
  H47       7.8738965852     -0.6087096985     -0.5704959749
  H48      16.5221721188     -1.9049896008      0.6246617210
  H49      18.2612583594      1.3855833127     -1.5412046442
  H50      18.2087141715     -2.5468252254     -3.2834342501
  N51      15.8485167527      1.7016278102      0.4564802805
  H52      16.1713136535      2.2906376197     -0.3146723672
  C53      15.4794564640      2.6026042996      1.5915993232
  C54      14.1088197402      3.3035279666      1.3438074147
  N55      13.0426455292      2.3119370596      0.9953673970
  H56      12.7988501860      1.8037138410      1.8489297398
  Ag57     13.9120386550      0.6373141145     -0.4587245426
  C58      12.8108201382     -1.3019452208     -1.6423525384
  C59      13.8210278138     -0.7605939128     -2.3814694006
  H60      13.6222079675      0.0286673452     -3.1051588434
  C61      12.9403323816     -2.5384504208     -0.7807145709
  H62      14.0051230306     -2.8093229126     -0.7571309509
  H63      11.8110105320     -0.8773121527     -1.7377620692
  H64      14.8089140947     -1.2151472387     -2.4078992138
  C65      12.4929880798     -2.2234193752      0.6624766639
  H66      13.1659822039     -1.4814105899      1.1154082979
  H67      11.4796334077     -1.8095684481      0.6941046914
  H68      12.5209748996     -3.1125530034      1.2984181194
  H69      15.3648826259      1.9469903379      2.4633212851
  H70      14.2134624525      3.9456542496      0.4608623537
  C71      12.1904910644     -3.7749681757     -1.4203472420
  C72      12.6493330322     -3.9567627935     -2.8816004094
  H73      13.7415310227     -4.0388101776     -2.9509055058
  H74      12.2208301750     -4.8741110271     -3.3003796249
  H75      12.3345251156     -3.1238722355     -3.5196430520
  C76      12.5744951425     -5.0485244919     -0.6378388613
  H77      13.6619874513     -5.1937467963     -0.6218718902
  H78      12.2186083758     -5.0291244955      0.3973263550
  H79      12.1301700348     -5.9285082938     -1.1165828756
  C80      10.6589085207     -3.6018782715     -1.3865195347
  H81      10.1764933005     -4.4647671369     -1.8597670524
  H82      10.2764634698     -3.5345709684     -0.3622684211
  H83      10.3308020224     -2.7078391915     -1.9301624882

E_scf: -1653.41924889230 Hartrees
ZPE: 1890.77 kJ/mol
frequencies     7.36    14.52    16.37    28.42    33.75    39.80    43.65



6C-R-re

Final geometry

  C1       -2.5962575573     -0.0705962022     -1.0589589637
  H2       -3.0305969522      0.8918736924     -1.3620370398
  H3       -2.2457764810     -0.5729439061     -1.9665069758
  C4        2.6325539295     -0.1197796038      1.1470291546
  H5        3.2893664344      0.7284464436      0.9089376518
  H6        2.2055634114      0.0666107491      2.1376104710
  C7        5.0547854405     -3.7041691632      1.2265492071
  C8        4.4548226089     -3.2327565560      2.3969276797
  C9        3.6465214664     -2.0916784921      2.3600564009
  C10       3.4403647662     -1.3982904431      1.1597688430
  C11       4.0661743043     -1.8688431374     -0.0065134414
  C12       4.8571561101     -3.0191082790      0.0227720697
  H13       4.6183690270     -3.7478256878      3.3398225248
  H14       5.3346420898     -3.3693082519     -0.8882520803
  C15      -5.5976849873     -2.4680143278      0.9272501565
  C16      -4.9422421087     -2.9626140146     -0.2035138395
  C17      -3.9650574431     -2.1906965274     -0.8393658926
  C18      -3.6374468266     -0.9149825305     -0.3604741127
  C19      -4.3185259558     -0.4182130924      0.7630106369
  C20      -5.2850980984     -1.1919774724      1.4089720405
  H21      -5.1936021282     -3.9451060936     -0.5938066445
  H22      -5.8058939567     -0.7939102842      2.2755881737
  C23       3.7351263002      3.9055261198     -1.8898471770
  C24       3.2901796116      2.7696273176     -2.5736003843
  C25       2.3681252143      1.9100929709     -1.9742744123
  C26       1.8783392196      2.1709263578     -0.6844073192
  C27       2.3314344634      3.3106944245     -0.0091092470
  C28       3.2527022436      4.1749535493     -0.6069746301
  H29       4.4530606429      4.5748070796     -2.3553245452
  H30       3.6584973613      2.5544747271     -3.5729425991
  H31       2.0278094475      1.0355762266     -2.5280628732
  H32       1.9575146668      3.5275627813      0.9889494798
  H33       3.5940787751      5.0545791827     -0.0685295177
  C34      -2.2265390155      5.0784561364     -1.2249636376
  C35      -1.8132875105      4.3733089641     -2.3576416924
  C36      -1.2333139449      3.1089035045     -2.2226171398
  C37      -1.0549222957      2.5361963174     -0.9576267204
  C38      -1.4738500278      3.2530656844      0.1744926569
  C39      -2.0559719106      4.5147476403      0.0434405404
  H40      -2.6789492039      6.0606278724     -1.3280290102
  H41      -1.9433168141      4.8034153275     -3.3467783222
  H42      -0.9108659165      2.5660554681     -3.1083642034
  H43      -1.3439489628      2.8349706639      1.1722143264
  H44      -2.3732528301      5.0576346147      0.9295404604
  H45      -4.1110768619      0.5885355767      1.1234866348
  H46      -3.4641687749     -2.5759653643     -1.7254897320
  H47      -6.3579945821     -3.0658107617      1.4222373267
  H48       3.1895652251     -1.7247694632      3.2769446807
  H49       3.9634510323     -1.3209054852     -0.9421920024
  H50       5.6830381565     -4.5901817965      1.2530635406
  N51      -1.3966777227      0.1736475875     -0.1963148913
  H52      -1.7386234463      0.5832290992      0.6761371598
  C53      -0.4429926971      1.1465820248     -0.8119923850
  C54       0.8966694399      1.2104910771     -0.0209249540
  N55       1.4971070231     -0.1507101276      0.1709584099
  H56       1.8896010009     -0.4368700979     -0.7286406827
  Ag57     -0.2028246342     -1.7605901679      0.5317439567
  C58       0.0248885174     -4.1414200714      1.2776910747
  C59      -1.2325869573     -3.8454284142      0.8301085150
  H60      -2.0538424533     -3.6280864925      1.5073262051
  C61       0.4803315350     -4.2271225229      2.7190771207
  H62       1.4907793886     -3.7975739036      2.7452934111
  H63       0.7491422806     -4.4801410112      0.5382991063
  H64      -1.5022397331     -4.0147469451     -0.2097677008
  C65      -0.4031397162     -3.4080337036      3.6735895727
  H66      -0.4603143038     -2.3613264606      3.3445711226
  H67      -1.4275575495     -3.7893977039      3.7339836724
  H68       0.0090021161     -3.4050460324      4.6854011265
  H69      -0.2257327458      0.7548856258     -1.8133250185
  H70       0.6737679467      1.5788044510      0.9877049839
  C71       0.6746044997     -5.7406823605      3.1579498845
  C72       1.6228552814     -6.4549240349      2.1691836480
  H73       2.5554985292     -5.8939508314      2.0290673070
  H74       1.8854266651     -7.4467568088      2.5537002561
  H75       1.1630734241     -6.6048481316      1.1857710926
  C76       1.3327333483     -5.7732758389      4.5534080452
  H77       2.2722167058     -5.2062929920      4.5661367907
  H78       0.6796376961     -5.3687263816      5.3329884874
  H79       1.5662238566     -6.8075375491      4.8305157579
  C80      -0.6650077675     -6.4994300730      3.2092849836
  H81      -0.4897200600     -7.5481608809      3.4755382914
  H82      -1.3456639900     -6.0833442868      3.9601794837
  H83      -1.1776476051     -6.4881009141      2.2403351109


E_scf: -1653.41600216294 Hartrees
ZPE: 1892.15 kJ/mol
frequencies    10.14    17.00    25.85    28.27    33.14    36.64    40.51


6C-S-si

Final geometry
  C1       -1.5900116363      2.5011764695      0.8659141587
  H2       -2.6448586944      2.7972654575      0.9463587044
  H3       -1.2621195045      2.1830945894      1.8609060828
  C4       -0.2242215749     -2.5425702207     -1.2935586048
  H5       -0.9339256318     -3.3759683356     -1.2031245288
  H6       -0.3428272066     -2.1160738529     -2.2948682547
  C7        3.7904508668     -4.0643999968     -0.7830082819
  C8        3.4724213862     -3.2907067229     -1.9031332386
  C9        2.1795229453     -2.7799183921     -2.0567629543
  C10       1.1878615368     -3.0459387251     -1.1023932484
  C11       1.5152672337     -3.8328277626      0.0137358703
  C12       2.8093606977     -4.3312970957      0.1785400488
  H13       4.2252672353     -3.0948856562     -2.6619119915
  H14       3.0466554708     -4.9445951600      1.0434958729
  C15       0.7857478100      5.8546209974     -0.4816711420
  C16       1.1128395194      5.1964286918      0.7071027237
  C17       0.3497551735      4.1056968850      1.1360736199
  C18      -0.7530534010      3.6664181681      0.3902314920
  C19      -1.0854203816      4.3483199719     -0.7913050503
  C20      -0.3165794850      5.4284702246     -1.2303338241
  H21       1.9549800973      5.5358996478      1.3043933402
  H22      -0.5873212756      5.9480528059     -2.1454038611
  C23      -4.5025714882     -4.4248457779      0.9813585175
  C24      -3.6100253756     -3.8024174764      1.8595262282
  C25      -2.8279932347     -2.7336023309      1.4190520607
  C26      -2.9249318735     -2.2712966226      0.0964312405
  C27      -3.8205341119     -2.9037665822     -0.7744860891
  C28      -4.6067953215     -3.9728089532     -0.3359202945
  H29      -5.1120272147     -5.2563492500      1.3234447905
  H30      -3.5248671678     -4.1462960323      2.8866889660
  H31      -2.1453363324     -2.2568907837      2.1219110336
  H32      -3.9095969385     -2.5539287232     -1.8004808870
  H33      -5.2971981518     -4.4515385713     -1.0245843421
  C34      -6.5485096748      1.2845279137     -0.0100679268
  C35      -6.0219184918      0.9682939088      1.2442299772
  C36      -4.6768713557      0.6101237502      1.3694902868
  C37      -3.8437297157      0.5584042248      0.2453808695
  C38      -4.3829536124      0.8786391664     -1.0110177610
  C39      -5.7251274265      1.2393596718     -1.1393649328
  H40      -7.5932963100      1.5646975725     -0.1090135051
  H41      -6.6546419956      1.0022714278      2.1266422952
  H42      -4.2736392578      0.3621119991      2.3487598617
  H43      -3.7604213635      0.8424912598     -1.9045951222
  H44      -6.1276334343      1.4820032765     -2.1189896738
  H45      -1.9635829843      4.0496525100     -1.3622187534
  H46       0.6024844298      3.6019914316      2.0671589832
  H47       1.3762709587      6.7029930273     -0.8161355856
  H48       1.9314503906     -2.1940254496     -2.9399117077
  H49       0.7475315910     -4.0816156055      0.7450558686
  H50       4.7919969323     -4.4691535392     -0.6661235512
  N51      -1.4717279930      1.3116334935     -0.0363248799
  H52      -1.7676383986      1.6147387581     -0.9670883022
  C53      -2.3695545685      0.1921268041      0.3847192867
  C54      -2.0462568531     -1.1224013799     -0.3867578915
  N55      -0.5901298675     -1.4708615383     -0.3114010475
  H56      -0.4132643285     -1.8533710114      0.6204938766
  Ag57      0.7370619761      0.4835105963     -0.3958383947
  C58       3.2235964969      0.6243417541     -0.5240638325
  C59       2.6278482613      1.8331202469     -0.7551606660
  H60       2.4045589356      2.1526478560     -1.7714805389
  C61       3.8299507099      0.1417704164      0.7796678002
  H62       3.6428001996     -0.9405925477      0.8208248458
  H63       3.3996169775     -0.0201726927     -1.3833239979
  H64       2.5240851243      2.5897921002      0.0166630522
  C65       3.1737863466      0.7773599484      2.0168871483
  H66       3.5739262864      0.3492172635      2.9389138417
  H67       3.3209900491      1.8611551506      2.0620448228
  H68       2.0907514835      0.5904644577      2.0176139387
  H69      -2.1509022993      0.0219695365      1.4458836738
  H70      -2.2520271424     -0.9466016783     -1.4494873566
  C71       5.4114278508      0.2819178744      0.7551357773
  C72       5.8552414666      1.7568390117      0.7671508467
  H73       5.5549131950      2.2705413158      1.6870159164
  H74       6.9478250013      1.8173378773      0.7040850146
  H75       5.4466319322      2.3129207503     -0.0846844929
  C76       5.9787917499     -0.4040673402     -0.5066044050
  H77       7.0728751856     -0.4345832109     -0.4558574333
  H78       5.6191501390     -1.4364700097     -0.5967751406
  H79       5.7138827257      0.1320335856     -1.4250871545
  C80       5.9944843720     -0.4378213277      1.9894539186
  H81       7.0891068041     -0.4404091247      1.9358341986
  H82       5.7182662504      0.0521560316      2.9285081785
  H83       5.6612264696     -1.4820712339      2.0371158078

E_scf: -1653.41774192230 Hartrees
ZPE: 1892.07 kJ/mol
frequencies    -4.05    15.53    27.05    28.02    32.09    38.04    41.74



6C-S-re

Final geometry
  C1       -3.6607024804     -0.6685277485      1.3178963890
  H2       -4.3371814403     -1.3733250713      1.8199930043
  H3       -3.8022945399      0.3122418010      1.7837428746
  C4        1.8732128745     -0.6700567800      2.5475974561
  H5        2.2223864528     -0.8790157204      3.5680037689
  H6        2.0094584446     -1.5840391428      1.9605913066
  C7        4.1653021420      2.5662052665      0.8173689443
  C8        4.0847972264      1.3346006600      0.1613922655
  C9        3.3363352749      0.2926251199      0.7186465709
  C10       2.6687131757      0.4629491234      1.9394870185
  C11       2.7736932479      1.6978684268      2.5997390681
  C12       3.5083621555      2.7452581649      2.0397823100
  H13       4.6112764327      1.1802594810     -0.7767476772
  H14       3.5838533376      3.6934741097      2.5648752779
  C15      -4.5616641872     -0.4825980306     -2.9080245557
  C16      -4.5096837260      0.6915989016     -2.1515024130
  C17      -4.2136611604      0.6318683885     -0.7858778541
  C18      -3.9749712653     -0.5991068464     -0.1589333547
  C19      -4.0494553914     -1.7739192706     -0.9244011697
  C20      -4.3321402094     -1.7171449505     -2.2909918532
  H21      -4.7105697575      1.6515575402     -2.6199056956
  H22      -4.3906647200     -2.6349694877     -2.8696827125
  C23       0.6080295486     -1.8139285752      7.4311860947
  C24       0.0495213557     -0.6291065328      6.9413604155
  C25      -0.2801922603     -0.5189949549      5.5895812501
  C26      -0.0577334343     -1.5888616517      4.7078468267
  C27       0.5049621152     -2.7688766101      5.2089356236
  C28       0.8341927039     -2.8837231210      6.5622135165
  H29       0.8642653546     -1.9008394851      8.4832428396
  H30      -0.1319035831      0.2070136977      7.6112014675
  H31      -0.7221268383      0.4098540380      5.2300685950
  H32       0.6803371461     -3.6070194389      4.5382737040
  H33       1.2682602434     -3.8074006372      6.9345074239
  C34      -4.2477805098     -4.4507407163      4.7745829773
  C35      -4.3857805073     -3.1422269731      5.2432987484
  C36      -3.6298597306     -2.1119065407      4.6772034671
  C37      -2.7250161013     -2.3753500995      3.6416743541
  C38      -2.5940528212     -3.6939594780      3.1779349445
  C39      -3.3492570437     -4.7248857294      3.7387075052
  H40      -4.8358952787     -5.2525366141      5.2119226882
  H41      -5.0823593402     -2.9203009913      6.0469653598
  H42      -3.7399450972     -1.0954137838      5.0485279182
  H43      -1.8949037286     -3.9299512473      2.3763551701
  H44      -3.2350087786     -5.7403501217      3.3694767272
  H45      -3.9081805862     -2.7423403401     -0.4463897468
  H46      -4.1869471792      1.5473910361     -0.1979270973
  H47      -4.7957380909     -0.4386783268     -3.9681067578
  H48       3.2877585035     -0.6688308441      0.2117851270
  H49       2.2986470083      1.8370625097      3.5698889196
  H50       4.7492750713      3.3760017440      0.3888653115
  N51      -2.2401922176     -1.0716094661      1.5574155157
  H52      -2.1093819761     -1.9773095604      1.1004772674
  C53      -1.9209105623     -1.2457713904      3.0070601273
  C54      -0.3912724684     -1.4544794417      3.2257484677
  N55       0.4062734820     -0.3731637023      2.5678488540
  H56       0.2871527153      0.4761915769      3.1253687963
  Ag57     -0.5786545727      0.2921865722      0.4928449907
  C58       0.3667959126      1.3094368028     -1.6539079079
  C59      -0.7293949981      1.9803404469     -1.2042938741
  H60      -1.7084137491      1.8174837378     -1.6485973609
  C61       0.3520858310      0.2880701565     -2.7687984330
  H62      -0.6970802875      0.1307085340     -3.0556258807
  H63       1.3423912641      1.5792716847     -1.2474518001
  H64      -0.6300393896      2.8158494767     -0.5125098370
  C65       0.9089313924     -1.0591123094     -2.2631594718
  H66       0.9085468582     -1.8166710443     -3.0514775741
  H67       1.9313891899     -0.9605060465     -1.8844898462
  H68       0.2857814854     -1.4445472138     -1.4440214776
  H69      -2.2055588335     -0.3024349047      3.4893301553
  H70      -0.1047692596     -2.3836858577      2.7182659264
  C71       1.0823695163      0.8349885295     -4.0600695086
  C72       2.5975321914      1.0210713121     -3.8397746259
  H73       3.0968749901      0.0761822401     -3.5980414131
  H74       3.0603011776      1.4076450494     -4.7549171305
  H75       2.8165728135      1.7385222350     -3.0398792063
  C76       0.4597298483      2.1875383728     -4.4624938702
  H77       0.8892937115      2.5347275782     -5.4087461471
  H78      -0.6253623544      2.1016849549     -4.6017927563
  H79       0.6418776491      2.9648003694     -3.7121975200
  C80       0.8596911574     -0.1592577967     -5.2189731124
  H81       1.2649153547      0.2559685361     -6.1486665430
  H82       1.3580891690     -1.1191998166     -5.0491106623
  H83      -0.2082791120     -0.3524283543     -5.3791419766

E_scf: -1653.41715887157 Hartrees
ZPE: 1890.55 kJ/mol
frequencies     8.93    13.30    16.93    27.93    32.67    37.12    39.19



7C-R-si

Final geometry
  C1        3.6005298256     -0.4362709251     -1.3898685915
  H2        4.4175190858     -0.6998849577     -2.0742812386
  H3        3.7260803271      0.6200377233     -1.1468307484
  C4       -1.8162104451      0.3747279966     -2.8049173592
  H5       -2.1631026320      1.1017777030     -3.5499659399
  H6       -1.8439751099     -0.6043837463     -3.2866047330
  C7       -4.5641657560      0.4637958323      0.5667751088
  C8       -4.1967637551     -0.7460159743     -0.0343914876
  C9       -3.3033429032     -0.7976315372     -1.1114996717
  C10      -2.7431241869      0.4027748378     -1.6057846672
  C11      -3.1043897288      1.6331728608     -1.0111638749
  C12      -4.0013999098      1.6414977481      0.0636677860
  H13      -4.6322077702     -1.6737979962      0.3320954351
  H14      -4.2780408628      2.5950420393      0.5095852444
  C15       3.9493876466     -2.8405424443      2.2194453844
  C16       3.8460762122     -1.4463706846      2.2863435898
  C17       3.7257563062     -0.6545128390      1.1376917388
  C18       3.6967104239     -1.2770013621     -0.1320087006
  C19       3.8089920767     -2.6832919544     -0.2183348466
  C20       3.9258771848     -3.4380654286      0.9545729834
  H21       3.8778402098     -0.9589927136      3.2589018632
  H22       4.0163969194     -4.5198317453      0.8764869646
  C23       0.3054857985      1.4694934836     -4.7303060642
  H24      -0.7445347224      1.4662193553     -5.0329258491
  H25       0.5643876206      2.4876317814     -4.4113971458
  H26       0.8922490915      1.2345232162     -5.6214315366
  C27       3.0435373794      0.4666245998     -4.2574886709
  H28       2.9618433587      1.3422810425     -4.9057842629
  H29       4.0688637889      0.4451820671     -3.8790842587
  H30       2.8900742847     -0.4290879322     -4.8736666743
  C31       3.8057641323     -3.4122663322     -1.5471626427
  H32       4.2266293438     -4.4158931417     -1.4380602919
  H33       2.7882768190     -3.5409623671     -1.9440009536
  H34       4.3962131465     -2.8929626613     -2.3112578967
  C35       3.6616672902      0.8517922062      1.3035688022
  H36       4.5345478650      1.3493575145      0.8623605466
  H37       2.7694310737      1.2898154850      0.8386606555
  H38       3.6404075774      1.1193631937      2.3638938683
  C39       4.1253340888     -3.6700728718      3.4692952820
  H40       3.6822824939     -4.6650600993      3.3570148230
  H41       5.1900288544     -3.8113032715      3.6970472304
  H42       3.6683135577     -3.1874565188      4.3395429634
  C43      -5.5675879797      0.5007833708      1.6948467219
  H44      -5.3870760266      1.3478340150      2.3647829647
  H45      -6.5888230367      0.6048168194      1.3053838613
  H46      -5.5381846531     -0.4182643313      2.2894241054
  C47      -2.9943411824     -2.1479435696     -1.7290304264
  H48      -3.3773561183     -2.2264885751     -2.7544227306
  H49      -1.9165675004     -2.3548981323     -1.7711385569
  H50      -3.4589959055     -2.9504986739     -1.1488121109
  C51      -2.5473764634      2.9582900193     -1.4917488779
  H52      -3.1715122700      3.7871308542     -1.1456085522
  H53      -1.5365300800      3.1454830935     -1.1008864503
  H54      -2.4965609513      3.0228393089     -2.5847200692
  N55       2.2800042772     -0.5531691914     -2.0910705102
  H56       2.2665751891     -1.4511455441     -2.5789783884
  C57       2.0333906803      0.5184223936     -3.0999739305
  C58       0.5633129992      0.4574086186     -3.6022753081
  N59      -0.3811934209      0.6321851401     -2.4563865109
  H60      -0.3102635499      1.6009843859     -2.1380331722
  Ag61      0.3862547633     -0.6815939361     -0.6207703041
  C62      -0.6242757180     -1.1820924196      1.6408306864
  C63       0.1257890924     -2.2193238664      1.1694787133
  H64      -0.3329722583     -3.0195847399      0.5906606895
  C65      -0.1342328006     -0.1493220461      2.6319394528
  H66       0.9525873601     -0.2783096072      2.7266434139
  H67      -1.6779359888     -1.1317746522      1.3641494380
  H68       1.1477211704     -2.3781621234      1.5059950987
  C69      -0.4060797174      1.2695672739      2.0897916683
  H70       0.1555616572      1.4334451354      1.1594155573
  H71      -1.4658615826      1.4223894980      1.8607051270
  H72      -0.0902129308      2.0413914226      2.7968415539
  H73       2.1620809003      1.4688015193     -2.5615669179
  H74       0.3794411189     -0.5563448275     -3.9871431446
  C75      -0.7249071156     -0.4007026374      4.0774103440
  C76      -0.4196990436     -1.8483912912      4.5127342694
  H77       0.6542408319     -2.0660672117      4.4503276094
  H78      -0.7304545248     -2.0040030154      5.5518498807
  H79      -0.9469772582     -2.5840258782      3.8961106668
  C80      -0.0298863323      0.5526634032      5.0724329406
  H81       1.0612413930      0.4424962576      5.0338792215
  H82      -0.2724346735      1.6037895897      4.8861478534
  H83      -0.3498359697      0.3225532231      6.0950316367
  C84      -2.2475459122     -0.1664910201      4.1299324694
  H85      -2.6195802820     -0.3585598843      5.1428874958
  H86      -2.5130481116      0.8650367366      3.8741037276
  H87      -2.7910564332     -0.8352044936      3.4517850405

E_scf: -1505.84860118121 Hartrees
ZPE: 2051.90 kJ/mol
frequencies    13.28    16.42    18.24    27.79    30.33    34.73    40.48



7C-R-re

Final geometry

  C1        2.2389166935     -2.5945410340     -0.5643683209
  H2        2.6457769557     -3.5865528335     -0.3240339826
  H3        2.3369629737     -2.4694612191     -1.6434300210
  C4       -3.2274533598     -1.8970942659      0.3870812946
  H5       -4.0531962117     -2.5088757691     -0.0015567684
  H6       -2.9068760577     -2.3631504187      1.3203394059
  C7       -4.6719492345      2.1307288601      1.1578298413
  C8       -3.9328606212      1.4315722785      2.1188918411
  C9       -3.4515192370      0.1380885414      1.8860744437
  C10      -3.7122412464     -0.4855539601      0.6441549813
  C11      -4.4638139137      0.2031316501     -0.3346901011
  C12      -4.9223047441      1.4974835322     -0.0637741316
  H13      -3.7341303426      1.9017315759      3.0801577127
  H14      -5.5019411052      2.0187990692     -0.8230625944
  C15       4.6704012860      0.3742772948      1.4876020993
  C16       4.5791666740      0.3489573625      0.0915180566
  C17       3.7851792271     -0.5840997620     -0.5860569577
  C18       3.0436168294     -1.5310762411      0.1581590655
  C19       3.1436176124     -1.5350147851      1.5681543003
  C20       3.9409331264     -0.5777564926      2.2062411108
  H21       5.1568505624      1.0651141070     -0.4896585065
  H22       4.0118644447     -0.5929485161      3.2921754587
  C23       2.4339865757     -2.5630172513      2.4275197272
  H24       2.9065317461     -2.6342680327      3.4113587374
  H25       1.3807395912     -2.3016614666      2.6052583591
  H26       2.4608389886     -3.5661260673      1.9835754385
  C27       3.7871054795     -0.5645908229     -2.1030678740
  H28       4.2172996095     -1.4821320852     -2.5237930855
  H29       2.7805270999     -0.4538754853     -2.5255130008
  H30       4.3884878015      0.2707443234     -2.4732392128
  C31       5.5684321298      1.3634545704      2.1922288717
  H32       5.2029672530      1.5912490601      3.1988078514
  H33       6.5850895671      0.9623117107      2.2966540760
  H34       5.6465076767      2.3034703750      1.6358561742
  C35      -5.2149988186      3.5101813553      1.4450236344
  H36      -5.3012781918      4.1058666492      0.5303850029
  H37      -6.2165498464      3.4506103274      1.8908751698
  H38      -4.5773177062      4.0540553263      2.1496688904
  C39      -2.6732548523     -0.5534800336      2.9891007159
  H40      -3.2007789068     -1.4344182954      3.3763039943
  H41      -1.6829606898     -0.8919634587      2.6539367853
  H42      -2.5169305390      0.1254969210      3.8324447482
  C43      -4.7925341381     -0.4101804321     -1.6814534395
  H44      -5.6024623862      0.1407965062     -2.1677405558
  H45      -3.9375536900     -0.3808778985     -2.3726521667
  H46      -5.1122685984     -1.4555033644     -1.5996004449
  N47      -2.0528524090     -1.9638678619     -0.5412389386
  H48      -2.3618027251     -1.6144049028     -1.4505079086
  C49      -1.5445194139     -3.3544392285     -0.7361349470
  C50      -0.0684489781     -3.3585894172     -1.2202428417
  N51       0.7709088250     -2.5654553947     -0.2677403698
  H52       0.6385245965     -2.9673385882      0.6619317590
  Ag53     -0.2220356352     -0.4404121215     -0.0536252565
  C54       0.6822873342      1.9145976056      0.1113173269
  C55      -0.6624158023      1.8300414715      0.3362924743
  H56      -1.3939557561      2.0716273043     -0.4304246570
  C57       1.3598369088      2.3428399673     -1.1738899755
  H58       2.2817119370      1.7515650887     -1.2399569942
  H59       1.3437520590      1.7842940116      0.9665341203
  H60      -1.0533762297      1.7121160153      1.3435633376
  C61       0.5178681616      2.0449762597     -2.4254430038
  H62       0.2658605533      0.9763749649     -2.4735488191
  H63      -0.4219157471      2.6059592205     -2.4462658600
  H64       1.0678553879      2.2874888728     -3.3379159488
  H65      -1.5581472703     -3.8178034341      0.2611137164
  H66      -0.0149887689     -2.8296660395     -2.1828015488
  C67       0.4450052170     -4.7939585640     -1.4171054593
  H68       1.4918399477     -4.8035745093     -1.7295760931
  H69       0.3612378804     -5.3747896765     -0.4892151175
  H70      -0.1218662726     -5.3120458687     -2.1941689529
  C71      -2.4598579071     -4.1629848873     -1.6707446991
  H72      -2.2297363308     -5.2308633003     -1.6482691501
  H73      -3.5073732057     -4.0557606996     -1.3752000303
  H74      -2.3625805085     -3.8166853548     -2.7079775581
  C75       1.8520007423      3.8493833122     -1.0783720722
  C76       2.6907303987      4.0455056388      0.2035794945
  H77       3.4917713160      3.2993233365      0.2762558682
  H78       3.1567733723      5.0371070917      0.1983947433
  H79       2.0816037384      3.9796573650      1.1121111284
  C80       2.7577550786      4.1540856606     -2.2900044875
  H81       3.5928838385      3.4450120193     -2.3529372855
  H82       2.2123938965      4.1230417623     -3.2385518503
  H83       3.1833477590      5.1593844334     -2.1937181905
  C84       0.6708941534      4.8375663270     -1.0622145749
  H85       1.0431408498      5.8616955222     -0.9440246599
  H86       0.0952652874      4.8069312237     -1.9938216117
  H87      -0.0143870793      4.6393157302     -0.2297977178


E_scf: -1505.84455532243 Hartrees
ZPE: 2053.14 kJ/mol
frequencies    -6.24    16.64    19.29    26.89    31.67    33.57    40.88



7C-S-si

Final geometry

  C1        2.1905734573      2.2056163936      0.7084105591
  H2        3.2193042658      2.5517822091      0.5419313027
  H3        1.5874399971      3.0958684008      0.8950261701
  C4       -1.7628991572      1.6141625246     -3.2041151532
  H5       -1.9872380369      2.4578797077     -3.8708184886
  H6       -1.3343293842      0.8280626659     -3.8277256942
  C7       -5.4619172795      0.2201471902     -1.3860856063
  C8       -4.6700777483     -0.6346007344     -2.1619933631
  C9       -3.4725500357     -0.2086444135     -2.7504553599
  C10      -3.0404041495      1.1238381497     -2.5508429992
  C11      -3.8408053137      2.0055862678     -1.7902697887
  C12      -5.0267772698      1.5375139503     -1.2146088116
  H13      -5.0000787017     -1.6588612120     -2.3258862295
  H14      -5.6356904735      2.2264569456     -0.6325055567
  C15       2.1580362913     -0.3505754480      4.2247060052
  C16       1.1947164077      0.6496784456      4.0496339228
  C17       1.1768563612      1.4697288368      2.9157089813
  C18       2.1530039985      1.2834242760      1.9090255547
  C19       3.1272497329      0.2714915876      2.0656580316
  C20       3.1081506709     -0.5286252345      3.2143196864
  H21       0.4483273909      0.8088865514      4.8254908956
  H22       3.8673252342     -1.2995947183      3.3295245622
  C23       4.2071768494      0.0235731522      1.0312179276
  H24       4.9751433270     -0.6453589897      1.4293711138
  H25       3.8156475677     -0.4561262610      0.1226418301
  H26       4.7086625416      0.9482196901      0.7213125751
  C27       0.1206896170      2.5541694789      2.8244507626
  H28       0.5578278593      3.5591916187      2.8832091158
  H29      -0.4511542956      2.5052315144      1.8873092971
  H30      -0.5946524917      2.4641606420      3.6469799110
  C31       2.1948858991     -1.1810944932      5.4853805156
  H32       2.6826226260     -2.1465779981      5.3171185642
  H33       2.7567984772     -0.6645925618      6.2745656766
  H34       1.1882086008     -1.3682750884      5.8735489072
  C35      -6.7680443101     -0.2528365939     -0.7936030876
  H36      -7.0043815161      0.2791255671      0.1336992272
  H37      -7.5987712127     -0.0787388745     -1.4900639616
  H38      -6.7450550760     -1.3259605949     -0.5770122781
  C39      -2.6977208846     -1.1958995624     -3.6025419812
  H40      -2.6285028786     -0.8702881440     -4.6480471794
  H41      -1.6731477498     -1.3498690936     -3.2407900731
  H42      -3.1929173729     -2.1713401035     -3.6016816096
  C43      -3.4663069831      3.4593925005     -1.5801121618
  H44      -4.3469725606      4.0493092308     -1.3107959317
  H45      -2.7428724107      3.5872291779     -0.7619307319
  H46      -3.0355330598      3.9137555288     -2.4807555623
  N47      -0.6969992281      2.0055425858     -2.2260051689
  H48      -0.9412028825      2.9235329945     -1.8510655960
  C49       0.6724489069      2.1039927365     -2.8127854462
  C50       1.6847382703      2.5231785732     -1.7121441107
  N51       1.6481786729      1.5867031542     -0.5458697938
  H52       2.2412782746      0.7856152993     -0.7714801599
  Ag53     -0.5158358668      0.6107441846     -0.3065386711
  C54      -1.0297189065     -1.2302217218      1.2883857130
  C55      -2.1610593728     -0.7429364548      0.6958364885
  H56      -2.7414183770      0.0430335668      1.1746331440
  C57      -0.2557511271     -2.4732881081      0.8896116225
  H58       0.7998348048     -2.2565035732      1.1079050789
  H59      -0.7051214790     -0.7604424570      2.2151156807
  H60      -2.6258401187     -1.2194912488     -0.1623034799
  C61      -0.3666004453     -2.7970242809     -0.6096768808
  H62       0.2668147104     -3.6455689156     -0.8790841802
  H63      -1.3903794641     -3.0352002194     -0.9148337042
  H64      -0.0344034177     -1.9410331360     -1.2140011429
  H65       0.9297423215      1.0886315563     -3.1484696333
  H66       1.3557675294      3.4961740892     -1.3200783321
  C67       3.1104370897      2.6663642743     -2.2688698461
  H68       3.8272260418      2.8529775790     -1.4642733799
  H69       3.4181052607      1.7514908932     -2.7921106210
  H70       3.1937533512      3.5000647494     -2.9700699605
  C71       0.7334398601      3.0539935820     -4.0195520533
  H72       1.7099686710      3.0163561068     -4.5083617917
  H73      -0.0097942524      2.7823449915     -4.7732833131
  H74       0.5441857822      4.0913498786     -3.7141169398
  C75      -0.6221992230     -3.6965312006      1.8309486536
  C76      -2.0690706221     -4.1750375142      1.6077439293
  H77      -2.2241475421     -4.5602025048      0.5937502312
  H78      -2.3038040190     -4.9889571365      2.3032132466
  H79      -2.7951199858     -3.3728784924      1.7838673324
  C80      -0.4479880266     -3.2864657511      3.3088779875
  H81      -0.5638173560     -4.1622976690      3.9569583713
  H82       0.5473476745     -2.8635376175      3.4911652897
  H83      -1.1941300906     -2.5486734628      3.6247984280
  C84       0.3515679302     -4.8582694948      1.5415995018
  H85       0.1824416304     -5.6722454877      2.2555250259
  H86       0.2184746865     -5.2753965968      0.5383048285
  H87       1.3963446163     -4.5387624870      1.6436521449

E_scf: -1505.84682316892 Hartrees
ZPE: 2053.06 kJ/mol
frequencies     8.99    15.38    20.77    24.66    28.38    32.99    40.57



7C-S-re

Final geometry
  C1       -3.0216288158     -1.4446818794      0.8445183588
  H2       -3.9932135704     -1.3149203433      1.3399027237
  H3       -3.2274470104     -1.8582940009     -0.1439215701
  C4        0.2329673544      2.8077856514     -0.9280011918
  H5       -0.0284552638      3.5686828259     -1.6751622570
  H6        0.0701641686      3.2631341451      0.0505638849
  C7        4.4341550055      1.7874261593     -1.4142336477
  C8        3.9099242597      2.1104467454     -0.1572011084
  C9        2.5582754316      2.4286444299      0.0226318210
  C10       1.6883329824      2.4158732930     -1.0926361518
  C11       2.2020941097      2.0926390102     -2.3691948486
  C12       3.5599440853      1.7804733542     -2.5056514327
  H13       4.5749069011      2.1346568539      0.7041126916
  H14       3.9463604616      1.5401383961     -3.4942852749
  C15      -0.5676180192     -4.2080832239      3.1425161739
  C16      -0.8413063162     -4.4376160627      1.7892208543
  C17      -1.6270538987     -3.5609191773      1.0307043641
  C18      -2.1560353999     -2.4006618642      1.6428354069
  C19      -1.9051652049     -2.1635647428      3.0137722854
  C20      -1.1108513104     -3.0631243155      3.7346611407
  H21      -0.4470687394     -5.3338797013      1.3138437839
  H22      -0.9282939108     -2.8732686982      4.7907867154
  C23      -2.4730499068     -0.9616615750      3.7427883451
  H24      -2.4880287969     -1.1372976466      4.8222886906
  H25      -1.8690026047     -0.0570490845      3.5814892182
  H26      -3.5009683497     -0.7339850793      3.4364083282
  C27      -1.8989919355     -3.9080337401     -0.4206191412
  H28      -2.9669029389     -4.0734164397     -0.6099607698
  H29      -1.5651167524     -3.1227535635     -1.1109982480
  H30      -1.3771238513     -4.8286921682     -0.6972949856
  C31       0.2470133880     -5.1906556152      3.9499074507
  H32       0.8068553091     -4.6898060338      4.7466360030
  H33      -0.4020744238     -5.9363018671      4.4275120524
  H34       0.9587622020     -5.7349336553      3.3206010262
  C35       5.9055928523      1.4975509254     -1.5936530945
  H36       6.0810999817      0.8108457710     -2.4284819976
  H37       6.4621032357      2.4192461911     -1.8086034130
  H38       6.3421573501      1.0582254642     -0.6904934726
  C39       2.0838780197      2.8079758005      1.4124203994
  H40       1.7603991037      3.8553679182      1.4632136382
  H41       1.2399205441      2.1922748512      1.7514258251
  H42       2.8909300462      2.6843118103      2.1405290999
  C43       1.3312425751      2.0694208370     -3.6096802614
  H44       1.9457175852      2.1236799661     -4.5128929371
  H45       0.7463889868      1.1411879865     -3.6860390193
  H46       0.6258505587      2.9075777683     -3.6445244493
  N47      -0.7062508291      1.6448781244     -1.0128177979
  H48      -0.6768798740      1.2933615155     -1.9721671190
  C49      -2.1242933672      1.9866935027     -0.6952679802
  C50      -2.9618895040      0.6938810190     -0.4824375023
  N51      -2.3696419381     -0.1147958069      0.6214441976
  H52      -2.4598011895      0.4243261804      1.4846700773
  Ag53     -0.0035204272     -0.2649303462      0.3027692975
  C54       1.8701402325     -2.0249091634      0.3607404790
  C55       1.9908200951     -1.1173608862      1.3672141621
  H56       2.6772924269     -0.2777558086      1.2825095495
  C57       2.6179707774     -1.9862627243     -0.9513024083
  H58       3.0995656499     -1.0030072847     -1.0345301007
  H59       1.2391776690     -2.8965119900      0.5403765901
  H60       1.5299394786     -1.2997637691      2.3361732983
  C61       1.6210118269     -2.1230102083     -2.1208135748
  H62       2.1239802666     -2.0519892346     -3.0886105295
  H63       1.0754806604     -3.0726598084     -2.0880568752
  H64       0.8793461137     -1.3131053820     -2.0817564828
  H65      -2.0928501516      2.5242356296      0.2638618474
  H66      -2.8694116915      0.0776790299     -1.3888275626
  C67      -4.4482799312      1.0044366432     -0.2453530578
  H68      -5.0100173053      0.0899964238     -0.0371359859
  H69      -4.5772420565      1.6835320589      0.6077421959
  H70      -4.9080221058      1.4686210195     -1.1212166739
  C71      -2.7495750565      2.9060226607     -1.7571133142
  H72      -3.7201127040      3.2925966886     -1.4369389227
  H73      -2.1110380598      3.7717162102     -1.9517473879
  H74      -2.8932213275      2.3699866054     -2.7044316564
  C75       3.7867572310     -3.0516176429     -0.9810239064
  C76       3.2669715829     -4.4953912860     -0.8251359787
  H77       2.5595519066     -4.7669473013     -1.6167902997
  H78       4.1041945195     -5.2002767396     -0.8825611807
  H79       2.7762212378     -4.6553890656      0.1423497236
  C80       4.7781567529     -2.7454764472      0.1600196867
  H81       5.6334378328     -3.4287850220      0.1121395902
  H82       5.1656668170     -1.7214788057      0.0851681023
  H83       4.3182112244     -2.8602197538      1.1474243451
  C84       4.5441013345     -2.9290963100     -2.3200581284
  H85       5.4454510675     -3.5519487110     -2.2963358497
  H86       3.9423851008     -3.2617702997     -3.1720276956
  H87       4.8587592495     -1.8946568928     -2.5068116669

E_scf: -1505.84680695323 Hartrees
ZPE: 2051.13 kJ/mol
frequencies    10.07    12.74    17.32    26.15    26.93    29.85    36.85


8C-R-si

Final geometry
  N1       -1.2897720011     -0.8629667762      0.1061887452
  H2       -1.7258808767     -0.7376774811      1.0218686107
  C3       -1.8733356988      0.1626704065     -0.8109522127
  C4       -1.2925393038      1.5798332876     -0.5205900699
  N5        0.2040740399      1.5696741605     -0.5376249043
  H6        0.5023974107      1.4537912042     -1.5082332540
  Ag7       1.0054013885     -0.3804046309      0.5624870483
  C8        3.3270600283     -1.0714975928      1.2684635192
  C9        2.3670315004     -1.5577447313      2.1073626415
  H10       2.0644921249     -0.9991103218      2.9920446872
  C11       3.9774317491     -1.8651370284      0.1566432300
  H12       3.4088143677     -2.7989924145      0.0473916552
  H13       3.7336238648     -0.0777503220      1.4585523846
  H14       2.0111402334     -2.5825717764      2.0264742244
  C15       3.8856106755     -1.0854811729     -1.1721091565
  H16       2.8337512374     -0.9523685891     -1.4604824881
  H17       4.3295748869     -0.0878851314     -1.0919222964
  H18       4.3786567962     -1.6187625665     -1.9896162088
  H19      -1.5547025920     -0.1266542518     -1.8197868846
  H20      -1.5728007042      1.8562175331      0.5033808815
  C21       5.4503047568     -2.2994239629      0.5363150314
  C22       5.4392430286     -3.0325393607      1.8930690582
  H23       4.7359940079     -3.8750975203      1.8862143201
  H24       6.4351123088     -3.4329733460      2.1136700290
  H25       5.1593644118     -2.3689551325      2.7182450245
  C26       5.9693332469     -3.2841562337     -0.5331982204
  H27       5.2954196076     -4.1430428711     -0.6444201833
  H28       6.0861573100     -2.8143251653     -1.5151029370
  H29       6.9520823586     -3.6701988151     -0.2393403838
  C30       6.4061476518     -1.0927256797      0.6209173356
  H31       7.4106284947     -1.4322268201      0.8988793127
  H32       6.4909318872     -0.5689948506     -0.3373145404
  H33       6.0875632318     -0.3659471221      1.3777325113
  C34       0.7871669479      2.8639929652     -0.0505093073
  H35       0.4263227628      3.6879118552     -0.6792896781
  H36       0.3750171174      3.0288300503      0.9467022018
  C37      -1.5913773768     -2.2656279395     -0.3330395441
  H38      -2.6740276352     -2.4416196458     -0.2874036760
  H39      -1.3101340248     -2.3242307490     -1.3856419935
  C40       0.5698342235     -5.2585048116      1.9666022411
  C41       0.9289077788     -4.9616425134      0.6462605345
  C42       0.2433374232     -4.0045857788     -0.1115031044
  C43      -0.8393598494     -3.3051767694      0.4710454182
  C44      -1.2223951979     -3.6005148817      1.7987891722
  C45      -0.5103011337     -4.5646431952      2.5224166193
  H46       1.7559248289     -5.5009930874      0.1881345805
  H47      -0.8152533610     -4.7865187814      3.5434965660
  C48       5.1350809802      2.9271556137      0.0991640542
  C49       4.3726589190      2.8100492359      1.2681327719
  C50       2.9733935188      2.7774993187      1.2397632710
  C51       2.3013880401      2.8548908642     -0.0031245446
  C52       3.0562747943      2.9734968786     -1.1914150977
  C53       4.4546909336      3.0032132096     -1.1195028631
  H54       4.8803838145      2.7639227109      2.2300239772
  H55       5.0252945872      3.1024657215     -2.0410045164
  C56       2.4073185389      3.0554266386     -2.5588947473
  H57       3.0902089170      3.5104883682     -3.2823844257
  H58       2.1579278870      2.0582521925     -2.9510616934
  H59       1.4856802387      3.6469999656     -2.5582339395
  C60       2.2271579572      2.6901949594      2.5573142541
  H61       1.6476916068      3.5996588193      2.7608987033
  H62       1.5235751045      1.8471800893      2.5866103150
  H63       2.9280356772      2.5609479364      3.3874817648
  C64       6.6419721660      3.0120601675      0.1588278862
  H65       7.1008821859      2.6623562644     -0.7716412809
  H66       6.9692277358      4.0483971667      0.3152803047
  H67       7.0458376968      2.4163000555      0.9843725774
  C68       1.2983461831     -6.3242175506      2.7510594152
  H69       1.3008447931     -6.1023352419      3.8233949236
  H70       0.8172047025     -7.3026490175      2.6217748191
  H71       2.3372325654     -6.4267294963      2.4200865944
  C72       0.6780347719     -3.7736378072     -1.5462334375
  H73      -0.1052017889     -4.0553019519     -2.2613010679
  H74       0.9354825248     -2.7253945222     -1.7449790539
  H75       1.5608997751     -4.3756430040     -1.7804945343
  C76      -2.3775896205     -2.8962011495      2.4828434821
  H77      -2.7560920692     -3.4964387136      3.3155570924
  H78      -2.0724023936     -1.9292721144      2.9098285882
  H79      -3.2177132168     -2.7061417849      1.8059767778
  C80      -6.2071029866      0.0789161118     -0.6592560298
  C81      -5.4717922169      0.4366060522      0.4754658794
  C82      -4.0776668056      0.4772225221      0.4199745009
  C83      -3.3973379706      0.1613638240     -0.7673431485
  C84      -4.1439016114     -0.1965577989     -1.8961385799
  C85      -5.5400474676     -0.2363007059     -1.8451441498
  H86      -7.2920997673      0.0468241299     -0.6170996871
  H87      -5.9824772886      0.6860399397      1.4016108448
  H88      -3.5235424976      0.7644749307      1.3130018134
  H89      -3.6307486631     -0.4407890102     -2.8236111017
  H90      -6.1035534977     -0.5156429752     -2.7309425161
  C91      -2.9060386807      4.5552915845     -3.2334619337
  C92      -3.1498295537      4.6502992992     -1.8613897908
  C93      -2.6337313179      3.6872915884     -0.9896480859
  C94      -1.8727060016      2.6171579720     -1.4759662567
  C95      -1.6334948460      2.5312289071     -2.8569782826
  C96      -2.1447930224      3.4925937311     -3.7302922108
  H97      -3.3052892405      5.3033729363     -3.9123601908
  H98      -3.7392070844      5.4731715588     -1.4666424174
  H99      -2.8294660174      3.7652807105      0.0775625685
  H100     -1.0484908329      1.7076054004     -3.2643404927
  H101     -1.9521301571      3.4101386786     -4.7964151507

E_scf: -1889.31394031237 Hartrees
ZPE: 2329.60 kJ/mol
frequencies    14.47    14.82    18.35    26.00    28.87    30.60    33.63



8C-R-re

Final geometry
  N1        0.0013012488      1.4971528513     -0.3048070331
  H2       -0.0091865637      1.5253205876     -1.3262920652
  C3       -1.4188390342      1.4157163132      0.1540093828
  C4       -2.0396645732      0.0193600276     -0.1429671503
  N5       -1.1923884844     -1.0941199775      0.3976789706
  H6       -1.2593588051     -1.0548275384      1.4166893712
  Ag7       1.1027578320     -0.6029138424      0.0943817506
  C8        3.1636831298     -2.0545097247      0.2572014014
  C9        3.4444049200     -0.7174290772      0.2418754942
  H10       3.7800765028     -0.2027001470     -0.6541456310
  C11       3.2735154314     -3.0181845122     -0.9050102748
  H12       2.4091973061     -3.6905180432     -0.8254832848
  H13       2.9628196463     -2.5112876314      1.2251523411
  H14       3.5327812129     -0.1618397838      1.1721508007
  C15       3.2043979165     -2.3157057202     -2.2706226271
  H16       2.2915333595     -1.7096846147     -2.3472857317
  H17       4.0556327820     -1.6500094287     -2.4463443132
  H18       3.1774650027     -3.0421064445     -3.0862990236
  H19      -1.3855338318      1.5434182287      1.2430449713
  H20      -2.0505410177     -0.1211719281     -1.2306601095
  C21       4.5356176145     -3.9661299048     -0.7334003939
  C22       4.4857816085     -4.6605832135      0.6456819250
  H23       3.5151101773     -5.1423201106      0.8171796317
  H24       5.2586450770     -5.4353520308      0.7025102788
  H25       4.6707674669     -3.9627633980      1.4701131005
  C26       4.4845597371     -5.0626951887     -1.8181146050
  H27       3.5368895886     -5.6148778588     -1.7830929460
  H28       4.6062003695     -4.6577328170     -2.8276956584
  H29       5.2944884290     -5.7835277999     -1.6578329683
  C30       5.8585761063     -3.1871081509     -0.8574845349
  H31       6.7061627731     -3.8610047831     -0.6869335090
  H32       5.9870510294     -2.7491288734     -1.8534477185
  H33       5.9262546108     -2.3799673205     -0.1186648618
  C34       0.6644873442      2.7613399866      0.1582530375
  H35       0.1021206753      3.6248993830     -0.2211617636
  H36       0.5649964736      2.7776300352      1.2447346905
  C37      -1.7260318911     -2.4345004378     -0.0191232009
  H38      -2.7662914862     -2.5243518247      0.3211064728
  H39      -1.7554158325     -2.4224755944     -1.1094713526
  C40       0.4550383403     -5.9325910799      1.3696293796
  C41       0.3993287223     -5.6050001028      0.0108739218
  C42      -0.2738677198     -4.4677012914     -0.4532824413
  C43      -0.9180916000     -3.6167992518      0.4744675631
  C44      -0.8852392188     -3.9433669382      1.8501852563
  C45      -0.1926239977     -5.0834622150      2.2725462545
  H46       0.8793472092     -6.2616438755     -0.7122578040
  H47      -0.1759050113     -5.3240934329      3.3339121830
  C48       4.8483939455      3.1187982703     -0.9768090183
  C49       4.4748949786      2.9220999714      0.3578195926
  C50       3.1354102659      2.7968112467      0.7422441053
  C51       2.1215309327      2.8636191428     -0.2419056941
  C52       2.4804170270      3.0785791829     -1.5916511829
  C53       3.8329744090      3.1935838765     -1.9351080721
  H54       5.2479381266      2.8729898072      1.1223278650
  H55       4.0972739416      3.3590063424     -2.9780043136
  C56       1.4494467733      3.1852557625     -2.6984908598
  H57       1.8538771163      3.7442705505     -3.5476577105
  H58       1.1612044802      2.1970291215     -3.0877217311
  H59       0.5338850063      3.6937800285     -2.3773215032
  C60       2.8225436275      2.6111055049      2.2147409137
  H61       2.2597413112      3.4586213540      2.6257538965
  H62       2.2287389009      1.7075683895      2.4079636229
  H63       3.7461224112      2.5261029968      2.7950286826
  C64       6.2990622186      3.2851934783     -1.3628811196
  H65       6.4817319989      2.9516921281     -2.3897244731
  H66       6.6020052555      4.3388580489     -1.3033618349
  H67       6.9589044265      2.7196510193     -0.6964808870
  C68       1.1505066061     -7.1871423456      1.8431674663
  H69       1.5967653847     -7.0490465559      2.8336867885
  H70       0.4419377882     -8.0224012242      1.9191994430
  H71       1.9418122189     -7.4938278729      1.1513492860
  C72      -0.3173978698     -4.2170535074     -1.9487179971
  H73      -1.3355517935     -4.3046273941     -2.3486100651
  H74       0.0534767381     -3.2205274940     -2.2193273760
  H75       0.3002087598     -4.9490562542     -2.4772963046
  C76      -1.5880367251     -3.1041321758      2.8991798247
  H77      -1.7776617980     -3.6949628172      3.8001847150
  H78      -0.9781171569     -2.2445029211      3.2159785435
  H79      -2.5532706510     -2.7178681702      2.5524221459
  C80      -6.1215072761     -0.2323963146      1.3100089785
  C81      -5.0686296764     -0.0276250101      2.2074905293
  C82      -3.7570350215      0.0624114597      1.7376863215
  C83      -3.4766136429     -0.0523960556      0.3664508997
  C84      -4.5387436394     -0.2581364685     -0.5221276413
  C85      -5.8535705520     -0.3458580580     -0.0560895422
  H86      -7.1422746884     -0.3026176488      1.6747607428
  H87      -5.2678313022      0.0642955809      3.2716990313
  H88      -2.9522507833      0.2274489363      2.4529433102
  H89      -4.3374667160     -0.3454698487     -1.5874822223
  H90      -6.6650452915     -0.5053816820     -0.7605731940
  C91      -3.8300984564      4.6060718728     -1.5297043757
  C92      -3.6634952457      4.5075005967     -0.1462955527
  C93      -2.8911248724      3.4758664285      0.3948643261
  C94      -2.2802934188      2.5287431631     -0.4357445690
  C95      -2.4543686067      2.6366259052     -1.8246815781
  C96      -3.2221728095      3.6673342979     -2.3692783816
  H97      -4.4288405535      5.4078198988     -1.9524139111
  H98      -4.1315336628      5.2327826918      0.5134362861
  H99      -2.7680731933      3.4027660145      1.4731527063
  H100     -1.9947622374      1.9119362040     -2.4955730478
  H101     -3.3479256897      3.7352440203     -3.4463920557

E_scf: -1889.30974447420 Hartrees
ZPE: 2331.66 kJ/mol
frequencies    15.84    18.34    25.85    27.29    30.55    33.62    37.55



8C-S-si

Final geometry
  N1        0.7000807432      1.4072563467      0.0926451110
  H2        0.9667838487      1.6218205280     -0.8699578349
  C3       -0.7174768019      1.8416530451      0.2761460966
  C4       -1.6870509631      0.9823822433     -0.5890286368
  N5       -1.4728522307     -0.4899528649     -0.3971194980
  H6       -1.9443934172     -0.7560043520      0.4698083878
  Ag7       0.7949456147     -0.9693995561      0.1200506062
  C8        1.7829564348     -3.2218591152      0.5578648048
  C9        2.7260540781     -2.2323688650      0.5715289618
  H10       3.2861075775     -1.9864063287     -0.3285590794
  C11       1.1091707297     -3.8594984012      1.7582237380
  H12       0.0943706457     -4.1250633927      1.4304989000
  H13       1.5734379735     -3.7016737233     -0.3961028433
  H14       3.0877935114     -1.7818792970      1.4907815536
  C15       0.9799642230     -2.9003601180      2.9531980583
  H16       0.4307778069     -3.3649768024      3.7758379173
  H17       1.9507609713     -2.5774234336      3.3420716837
  H18       0.4239801900     -1.9980495405      2.6623510648
  H19      -0.9479132137      1.6594660387      1.3326960682
  H20      -1.4478521750      1.1764512481     -1.6415668670
  C21       1.7964412908     -5.2423429920      2.1265283076
  C22       3.2049896443     -5.0412574457      2.7163973154
  H23       3.1798517753     -4.5002845976      3.6687295522
  H24       3.6713988035     -6.0145919171      2.9080259934
  H25       3.8600062477     -4.4937625638      2.0284391902
  C26       1.9016833990     -6.1279771388      0.8659154575
  H27       2.2348398833     -7.1347962587      1.1418356254
  H28       0.9322585128     -6.2217946970      0.3617359770
  H29       2.6257562749     -5.7343482887      0.1434542604
  C30       0.9114513832     -5.9801325458      3.1531193415
  H31       1.3224214523     -6.9766176857      3.3515444147
  H32       0.8574824940     -5.4557032722      4.1125880855
  H33      -0.1109195727     -6.1101665312      2.7767543925
  C34       1.6472900691      2.1483179960      0.9894651923
  H35       1.6451550591      3.2133460327      0.7218183921
  H36       1.2304301255      2.0806701531      1.9952603626
  C37      -2.1171151227     -1.2837911978     -1.5003382465
  H38      -3.1764805625     -1.0072987018     -1.5686442715
  H39      -1.6425707894     -0.9565139340     -2.4282912603
  C40      -1.7888355560     -5.5995022522     -1.1059871647
  C41      -0.8963081333     -4.8797856906     -1.9084264758
  C42      -0.9739120623     -3.4870322473     -2.0355178148
  C43      -1.9759167749     -2.7812494303     -1.3327543418
  C44      -2.8872692986     -3.4929749754     -0.5185927310
  C45      -2.7705664551     -4.8831366405     -0.4112715053
  H46      -0.1293498338     -5.4172485718     -2.4629205516
  H47      -3.4773193069     -5.4225151857      0.2162392959
  C48       5.7075937118      0.5866327756      0.9377757070
  C49       4.9095314515      0.4908669352      2.0837158678
  C50       3.6000478407      0.9836419892      2.1198885069
  C51       3.0565870421      1.5927164095      0.9642415255
  C52       3.8573858809      1.7188745488     -0.1929608248
  C53       5.1603625941      1.2067891599     -0.1894762641
  H54       5.3221696352      0.0296687651      2.9791296315
  H55       5.7677219113      1.3099384212     -1.0869479527
  C56       3.3573645095      2.3965493678     -1.4541775196
  H57       4.1969875054      2.7603167481     -2.0539806122
  H58       2.7934319576      1.7049581397     -2.0980836428
  H59       2.7112348164      3.2560158102     -1.2418991462
  C60       2.8192706892      0.8601171081      3.4145459871
  H61       2.5574384179      1.8404882807      3.8316742791
  H62       1.8832802565      0.3007027233      3.2889637084
  H63       3.4129601437      0.3369811427      4.1700548664
  C64       7.1295549864      0.0772382203      0.9346463483
  H65       7.4411822877     -0.2367613735     -0.0670124777
  H66       7.8265661287      0.8596044626      1.2627893976
  H67       7.2525852814     -0.7729405296      1.6138223823
  C68      -1.7246907708     -7.1063691797     -1.0205916600
  H69      -1.9803160415     -7.4630564603     -0.0169196223
  H70      -2.4358193364     -7.5669898890     -1.7188281779
  H71      -0.7284515153     -7.4827932590     -1.2742514495
  C72       0.0014231922     -2.7875104469     -2.9620778928
  H73      -0.5017441323     -2.3671855076     -3.8425794023
  H74       0.5298066471     -1.9594507614     -2.4691328742
  H75       0.7587387550     -3.4882237257     -3.3265376219
  C76      -4.0206416159     -2.7998610804      0.2108147359
  H77      -4.5836799751     -3.5161322079      0.8156974469
  H78      -3.6784381302     -2.0062119591      0.8868146822
  H79      -4.7262307291     -2.3332288156     -0.4881159885
  C80      -5.8262477166      2.0715393029      0.1157187398
  C81      -5.0425929757      1.5743678912      1.1618021906
  C82      -3.7088390191      1.2323368340      0.9333784765
  C83      -3.1379313217      1.3799478617     -0.3414084713
  C84      -3.9329527494      1.8765758888     -1.3816019016
  C85      -5.2684899715      2.2222586742     -1.1560588822
  H86      -6.8638302163      2.3400753996      0.2926329091
  H87      -5.4675805116      1.4567670817      2.1548508983
  H88      -3.1121654563      0.8565666923      1.7638046755
  H89      -3.5029318534      2.0026722558     -2.3727031249
  H90      -5.8702863745      2.6080165230     -1.9741779296
  C91      -1.2224403811      6.0769156855     -0.5199724086
  C92      -1.5072881948      5.5608865941      0.7462734218
  C93      -1.3505447258      4.1951319301      0.9981153302
  C94      -0.9127099088      3.3278978726     -0.0097172291
  C95      -0.6291634375      3.8564960488     -1.2793636566
  C96      -0.7814580951      5.2206054621     -1.5339978795
  H97      -1.3416609087      7.1384540480     -0.7171210826
  H98      -1.8490444367      6.2191583591      1.5400708618
  H99      -1.5760948678      3.7995197701      1.9859054124
  H100     -0.2874231192      3.2060003040     -2.0836733399
  H101     -0.5580744496      5.6133899987     -2.5221803047

E_scf: -1889.31210101973 Hartrees
ZPE: 2330.58 kJ/mol
frequencies     5.92    16.36    20.75    25.47    27.76    30.27    32.83



8C-S-re

Final geometry
  N1       -0.5061692656     -0.4717326667      1.3226091605
  H2        0.3098296649     -0.2289116950      1.8879135258
  C3       -1.3906869806      0.7319041037      1.2721142645
  C4       -0.7271842053      1.8879167503      0.4651575257
  N5       -0.2748626865      1.4323487499     -0.8873296020
  H6       -1.1168619782      1.2806750384     -1.4455930861
  Ag7       0.5061373312     -0.8347820690     -0.8272277589
  C8        1.8694901762     -2.3068876348     -2.4298662183
  C9        0.7557732746     -2.9349985170     -1.9626863914
  H10       0.8136558486     -3.6648223516     -1.1583989500
  C11       3.2695395969     -2.5266122290     -1.9039642258
  H12       3.1976098574     -3.2092891942     -1.0459463325
  H13       1.7755895559     -1.6593526801     -3.3033491528
  H14      -0.1931072283     -2.8567592497     -2.4917550413
  C15       3.8416993485     -1.1794315265     -1.4146307978
  H16       4.9093916911     -1.2365217432     -1.1863168494
  H17       3.6784727526     -0.3988366630     -2.1639867345
  H18       3.3270264047     -0.8664426140     -0.4948454129
  H19      -2.2925308297      0.4152177747      0.7333914219
  H20       0.1849172304      2.1847573939      0.9972643464
  C21       4.1779474039     -3.2571974728     -2.9709181772
  C22       4.4978662719     -2.3506641143     -4.1765220036
  H23       5.0439635183     -1.4496388535     -3.8763517455
  H24       5.1257184162     -2.8925423498     -4.8932481498
  H25       3.5935297066     -2.0357267663     -4.7105728847
  C26       3.4639800878     -4.5310532224     -3.4675484890
  H27       4.1241097202     -5.1001790274     -4.1317491470
  H28       3.1884773170     -5.1858811169     -2.6311721190
  H29       2.5510703989     -4.2998709241     -4.0277075107
  C30       5.4969669513     -3.6830632192     -2.2926159788
  H31       6.1067737245     -4.2636732198     -2.9942624877
  H32       6.0995017651     -2.8270594072     -1.9713048058
  H33       5.3072923833     -4.3141446045     -1.4155540558
  C34       0.5239318646      2.4917071361     -1.5894770331
  H35      -0.1248130268      3.3538681714     -1.7980217428
  H36       1.2686935543      2.8339520738     -0.8703182685
  C37      -1.1679085308     -1.6410331078      1.9887935219
  H38      -1.4300065603     -1.3741709326      3.0210615964
  H39      -2.1092425119     -1.8020003154      1.4608808859
  C40       1.2289504377     -5.2725393849      1.9468453535
  C41       0.0636668690     -5.1655562333      1.1782287382
  C42      -0.7188621670     -4.0047354305      1.1751525032
  C43      -0.3229948994     -2.8984801937      1.9629052895
  C44       0.8400703699     -2.9977895527      2.7597550025
  C45       1.5971052176     -4.1754325091      2.7312854086
  H46      -0.2526014891     -6.0141646889      0.5743140279
  H47       2.4905591206     -4.2400102802      3.3496136053
  C48       2.5037237904      1.2795727092     -5.2714912512
  C49       3.2375859801      1.6999508201     -4.1565768110
  C50       2.6184387793      2.0766949888     -2.9585824558
  C51       1.2072662882      2.0271859107     -2.8605949967
  C52       0.4505175790      1.6298321843     -3.9861104213
  C53       1.1093344809      1.2517476670     -5.1628372303
  H54       4.3226595230      1.7479458504     -4.2245086778
  H55       0.5150046687      0.9511450317     -6.0239087132
  C56      -1.0658733128      1.6184310438     -3.9774834124
  H57      -1.4567284054      1.6682418712     -4.9981042676
  H58      -1.4718347553      0.6976373874     -3.5330569444
  H59      -1.4856890601      2.4686987608     -3.4267423953
  C60       3.4951308697      2.5576778563     -1.8181372879
  H61       3.2983166316      3.6068570169     -1.5647979631
  H62       3.3537774728      1.9685187311     -0.9034236273
  H63       4.5515575279      2.4841093125     -2.0917611664
  C64       3.1927358041      0.9168792453     -6.5658914106
  H65       2.6264886611      0.1653061632     -7.1260860648
  H66       3.2956474636      1.7969385037     -7.2143726120
  H67       4.1993261391      0.5243938736     -6.3878051809
  C68       2.0372364152     -6.5484264044      1.9608955955
  H69       3.0944371501     -6.3514661833      2.1672249337
  H70       1.6752231258     -7.2331433767      2.7391119842
  H71       1.9674588851     -7.0781827581      1.0049223103
  C72      -1.9829163617     -3.9899084306      0.3372737997
  H73      -2.8841467617     -3.9078197378      0.9577154810
  H74      -2.0046214787     -3.1553065294     -0.3753029556
  H75      -2.0711553944     -4.9153480156     -0.2394792999
  C76       1.3101910219     -1.8660973472      3.6530367354
  H77       1.9357228420     -2.2512516118      4.4638855351
  H78       1.9276606063     -1.1390274589      3.1044824306
  H79       0.4805957482     -1.3168243494      4.1114941206
  C80      -2.5674979815      2.0504021633      5.2349069607
  C81      -1.2171093973      2.0410260289      4.8714123126
  C82      -0.8402417788      1.6241780889      3.5935736071
  C83      -1.8048248518      1.2097429919      2.6610688488
  C84      -3.1531756922      1.2201321233      3.0374141890
  C85      -3.5346869812      1.6396562733      4.3148414578
  H86      -2.8617677833      2.3752321964      6.2287855254
  H87      -0.4582209935      2.3600517850      5.5806068444
  H88       0.2162764204      1.6288690279      3.3284230309
  H89      -3.9115850675      0.9042629034      2.3244604866
  H90      -4.5859112786      1.6426924638      4.5890837895
  C91      -3.3328574961      5.3453063986      0.1811067502
  C92      -2.1179963129      5.4358081162      0.8642988934
  C93      -1.2832443250      4.3190348919      0.9604979506
  C94      -1.6519529334      3.0987759932      0.3819657671
  C95      -2.8758755911      3.0179631441     -0.3016141614
  C96      -3.7106464578      4.1321505768     -0.4031217282
  H97      -3.9819805137      6.2127715288      0.1031747350
  H98      -1.8165135391      6.3744590532      1.3207321290
  H99      -0.3396230895      4.3954904689      1.4961182892
  H100     -3.1920523760      2.0801806634     -0.7573250373
  H101     -4.6549307148      4.0524278617     -0.9347282197

E_scf: -1889.30935454223 Hartrees
ZPE: 2330.33 kJ/mol
frequencies     9.43    14.46    19.04    26.88    28.24    31.80    33.56