THERMODYNAMIC STABILITY AND STRUCTURAL PARAMETERS OF CARBON NANOCLUSTERS Mansoor Namazian *, Nasim Orangi, Mohammad R. Noorbala Department of Chemistry, Yazd University, P.O. Box 89195-741, Yazd, Iran Supporting Information C2-BMK 1 1 RSC FOpt RBMK CC-pVTZ C2 USER 05-Nov-2012 0 #BMK/cc-pVTZ OPT FREQ C2 0,1 C,0.,0.,-0.0003424764 C,0.,0.,1.2603424764 Version =IA32W-G09RevA.02 State=1-SGG HF=-75.8346309 RMSD=5.931e-009 RMSF=1.03 8e-004 Dipole=0.,0.,0. Quadrupole=-0.8603037,-0.8603037,1.7206074,0.,0.,0. PG=D*H [C*(C1.C1)] @ C 6 Linear(triplet)-BMK 1 1RSC FOpt UBMK CC-pVTZ C6(3) 1919436 08-May-2013 0 #bm k/cc-pvtzscf=symm opt freq c6-linear-t-bmk 0,3 C,-3.5684814531,0.28 963414,0.04838763 C,-2.2729661769,0.28963414,0.04838763 C,-0.990277022 6,0.28963414,0.04838763 C,0.2812176026,0.28963414,0.04838763 C,1.56390 67569,0.28963414,0.04838763 C,2.8594220331,0.28963414,0.04838763 Vers ion=ia32w-g09reva.02 State=3-SGG HF=-228.1575761 S2=2.08052 S2-1=0. S2 A=2.002965 RMSD=3.877e-009 RMSF=4.083e-005 Dipole=0.,0.,0. Quadrupole= -10.5748937,5.2874469,5.2874469,0.,0.,0. PG=D*H [C*(C1C1C1.C1C1C1)] @
C 6 -D 3h -BMK 1 1RSC SP RBMK CC-pVTZ C6 1919436 11-May-2013 0 #bmk/ccpvtzscf=symmsymm=pg=d03h d3h-bmk 0,1 C C,1,1.32327578 C,2,1.323330 65,1,120. C,3,1.32327578,2,120.,1,0.,0 C,4,1.32333065,3,120.,2,0.,0 C, 1,1.32333065,2,120.,3,0.,0 Version=IA32W-G09RevA.02 State=1-A1' HF=-2 28.1205586 RMSD=4.309e-009 Dipole=0.,0.,0. Quadrupole=0.2352849,-0.470 5699,0.2352849,0.,0.,0. PG=D03H [SGH(C6)] @ C 10 -C 5h -BMK 1 1 RSC FOpt RBMK CC-pVTZ C10 USER 10-Oct-2012 0 # BMK/cc-pV TZ symm=pg=c05h opt freq NO TITLE 0,1 C,0.4879258762,1.8583571069,0. C,1.6872526733,1.3803583095,0. C,1.9181800253,0.1102188455,0. C,1.834 1885164,-1.1781184717,0. C,0.6975745787,-1.7902381142,0. C,-0.55366182 57,-2.1084755678,0. C,-1.4870552232,-1.216646848,0. C,-2.1763703401,-0.1249910937,0. C,-1.616625247,1.0383090098,0. C,-0.7914090139,2.031226 8237,0. Version=IA32W-G09RevA.02 State=1-A' HF=-380.5016345 RMSD=3.64 2e-009 RMSF=1.760e-005 Dipole=0.,0.,0. Quadrupole=-0.3546315,-0.354631 5,0.7092629,0.,0.,0. PG=C05H [SGH(C10)] @ C 10 -D 5h (cumulenic)-bmk 1 1 RSC FOpt RBMK CC-pVTZ C10 USER 10-Oct-2012 0 #BMK/cc-pVT Z symm=pg=d05h opt freq no Title 0,1 C,1.1293096655,-1.5543614027,0. C,-0.0000000027,1.921296355,0. C,2.0732984995,-0.6736555164,0. C,1.28 13689384,1.7636530445,0. C,1.8272614183,0.5937132268,0. C,-1.281368943 4,1.7636530409,0. C,0.0000000031,-2.1799950518,0. C,-1.1293096612,-1.5 543614059,0. C,-2.0732984976,-0.6736555223,0. C,-1.82726142,0.59371322 17,0. Version=IA32W-G09RevA.02 State=1-A1' HF=-380.5016344 RMSD=7.791 e-009 RMSF=6.308e-006 Dipole=0.,0.,0. Quadrupole=-0.3548865,-0.3548865,0.7097729,0.,0.,0. PG=D05H [5C2(C1.C1)] @ C 10 -D 5h (acetylenic)-bmk 1 1 RSC FOpt RBMK CC-pVTZ C10 USER 13-Oct-2012 0 #bmk/cc-pvt z opt freq symm=pg=d5h NO TITLE 0,1 C,-0.0011002088,0.,-0.0004146432 C,-0.0016572185,0.,1.2805234457 C,0.7519219315,0.,2.3173754475 C,1.97 00166529,0.,2.7131137495 C,3.189097491,0.,2.3169637116 C,3.9417312285, 0.,1.2806027937 C,3.9416463348,0.,-0.001173128 C,3.1885674882,0.,-1.03 7366067 C,1.9698124241,0.,-1.4336749916 C,0.7514738571,0.,-1.037835933 9 Version=IA32W-G09RevA.02 State=1-A HF=-380.4880282 RMSD=9.478e-009
RMSF=1.188e-004 Dipole=0.0000042,0.,-0.0000045 Quadrupole=0.2894703,-0.5806092,0.2911388,0.,-0.000006,0. PG=C01 [X(C10)] @ C 10 -D 10h -BMK 1 1 RSC FOpt RBMK CC-pVTZ C10 USER 10-Oct-2012 0 #BMK/cc-pVT Z symm=pg=d10h opt freq NO TITLE 0,1 C,-0.0000000011,2.0731136261,0. C,-1.2185456166,1.6771841542,0. C,-1.9716482235,0.6406273407,0. C,-1. 9716482228,-0.6406273428,0. C,-1.2185456149,-1.6771841554,0. C,0.00000 00011,-2.0731136261,0. C,1.2185456166,-1.6771841542,0. C,1.9716482235, -0.6406273407,0. C,1.9716482228,0.6406273428,0. C,1.2185456149,1.67718 41554,0. Version=IA32W-G09RevA.02 HF=-380.4880873 RMSD=7.019e-009 RMS F=5.507e-008 Dipole=0.,0.,0. Quadrupole=0.2897208,0.2897208,-0.5794415,0.,0.,0. PG=D10H [5C2'(C1.C1)] @ C 14 -C 7h -BMK 1 1 RSC FOpt RBMK CC-pVTZ C14 USER 20-Oct-2012 0 #bmk/cc-pvt Z scf=tight symm=pg=c07h opt freq Title Card Required 0,1 C,-0.60805 14878,2.7217352428,0. C,-1.817487911,2.2981612322,0. C,-2.507052311,1. 2215804559,0. C,-2.9299600903,0.0119109083,0. C,-2.5181917171,-1.19844 93838,0. C,-1.8361126689,-2.2833086263,0. C,-0.633081506,-2.7160224473,0. C,0.6403649345,-2.8591502481,0. C,1.7287518841,-2.1883752651,0. C, 2.6346345736,-1.2819934708,0. C,2.7887997377,-0.0128369273,0. C,2.6449 705344,1.2605304841,0. C,1.7488244001,2.1723678248,0. C,0.6635896277,2.8538492206,0. Version=IA32W-G09RevA.02 HF=-532.7770023 RMSD=4.685e-0 09 RMSF=1.020e-004 Dipole=0.,0.,0. Quadrupole=-0.1055207,-0.1055207,0. 2110413,0.,0.,0. PG=C07H [SGH(C14)] @. C 14 -D 7h (cumulenic)-bmk 1 1 RSC FOpt RBMK CC-pVTZ C14 USER 15-Oct-2012 0 #bmk/cc-pvt Z scf=symmsymm=pg=d07h opt freq no Title 0,1 C,-0.0000000002,2.9302 526635,0. C,1.210056594,2.5127084082,0. C,2.2909637844,1.8269826525,0. C,2.7189724863,0.6205877265,0. C,2.8567851121,-0.6520425601,0. C,2.18 04466396,-1.7388481714,0. C,1.2713889827,-2.6400664262,0. C,0.00000000 02,-2.7888959308,0. C,-1.2713889823,-2.6400664264,0. C,-2.1804466393,- 1.7388481717,0. C,-2.8567851121,-0.6520425605,0. C,-2.7189724864,0.620 5877262,0. C,-2.2909637846,1.8269826522,0. C,-1.2100565943,2.512708408,0. Version=IA32W-G09RevA.02 HF=-532.7770032 RMSD=8.362e-009 RMSF=1.2 49e-005 Dipole=0.,0.,0. Quadrupole=-0.1062336,-0.1062336,0.2124671,0.,
0.,0. PG=D07H [7C2(C1.C1)] @ C 14 -D 7h (acetynenic)-bmk 1 1 RSC FOpt RBMK CC-pVTZ C14 USER 14-Oct-2012 0 #bmk/cc-pvt Z scf=symmsymm=pg=d07h opt=z-matrix freq Title Card Required 0,1 C, -0.6526415203,2.7980997373,0. C,0.6526415203,2.7980997373,0. C,1.78072 71324,2.2548423386,0. C,2.5945577967,1.234330964,0. C,2.8731719342,0.0 136426697,0. C,2.5827191329,-1.2589141999,0. C,1.8020596675,-2.2378302 067,0. C,0.6260402841,-2.804171293,0. C,-0.6260402841,-2.804171293,0. C,-1.8020596675,-2.2378302067,0. C,-2.5827191329,-1.2589141999,0. C,-2.8731719342,0.0136426697,0. C,-2.5945577967,1.234330964,0. C,-1.780727 1324,2.2548423386,0. Version=IA32W-G09RevA.02 HF=-532.7751069 RMSD=2. 475e-009 RMSF=5.620e-005 Dipole=0.,0.,0. Quadrupole=0.3825891,0.382589 1,-0.7651781,0.,0.,0. PG=D07H [SGH(C14)] @.C 14 -D 14h -BMK 1 1 RSC POpt RBMK CC-pVTZ C14 USER 05-Dec-2012 0 #opt=(z-mat RIX,LOOSE) bmk/cc-pvtzsymm=pg=d14h scf=tight D14H(BMK) 0,1 C,0.0479 441864,0.,0.0109429435 C,0.0482655816,0.,1.2879299784 C,0.6017584322,0.,2.4386443567 C,1.6000441998,0.,3.2348157704 C,2.8448524962,0.,3.5189 351428 C,4.0897227249,0.,3.2347494506 C,5.0876788112,0.,2.4381431704 C,5.6420322911,0.,1.2877570569 C,5.6417108959,0.,0.010770022 C,5.088218 0453,0.,-1.1399443563 C,4.0899322777,0.,-1.93611577 C,2.8451239813,0., -2.2202351424 C,1.6002537527,0.,-1.9360494502 C,0.6022976663,0.,-1.139 4431699 Version=IA32W-G09RevA.02 State=1-AG HF=-532.7748559 RMSD=9.90 8e-009 RMSF=3.033e-005 Dipole=0.,0.,0. Quadrupole=0.3872102,-0.7797999,0.3925896,0.,-0.0012953,0. PG=D02H [C2"(C1.C1),SG(C12)] @ C 18 -C 9h -BMK 1 1 RSC FOpt RBMK CC-pVTZ C18 USER 17-Oct-2012 0 #bmk/cc-pvt Z SCF=SYMM SYMM=PG=C09h opt freq no Title 0,1 C,0.8535570536,-3.5894 162297,0. C,1.9865533371,-3.1098626401,0. C,2.9610949152,-2.200996459, 0. C,3.5207693167,-1.1053611236,0. C,3.683103557,0.2172940155,0. C,3.4 07578204,1.4163511466,0. C,2.6817471114,2.5339102043,0. C,1.6999433786,3.2753369735,0. C,0.4255713881,3.6648816465,0. C,-0.4771930269,-3.659 2248658,0. C,-0.8031138464,3.6017562284,0. C,-2.0297339174,3.081014234 9,0. C,-2.930385177,2.2428737142,0. C,-1.6533696396,-3.2983082554,0. C,-3.535304165,1.0555060203,0. C,-2.7176554703,-2.4963951098,0. C,-3.68 64967157,-0.1654743384,0. C,-3.3866663032,-1.4638851926,0. Version=IA 32W-G09RevA.02 HF=-685.0482024 RMSD=3.389e-009 RMSF=2.389e-005 Dipole= 0.,0.,0. Quadrupole=0.4555047,0.4555047,-0.9110094,0.,0.,0. PG=C09H [S
GH(C18)] @ C 18 -D 9h (cumulenic)-bmk 1 1 RSC FOpt RBMK CC-pVTZ C18 USER 17-Oct-2012 0 #BMK/cc-pVT Z SCF=SYMM SYMM=PG=D9h opt freq no Title 0,1 C,-3.1871509008,-1.8442 914138,0.0000000001 C,-2.3477769709,-2.8044958954,0. C,-1.2608757459,- 3.4721128482,0. C,0.,-3.6644508026,0. C,1.2608757459,-3.4721128482,0. C,2.3477769709,-2.8044958954,0. C,3.1871509008,-1.8442914138,-0.000000 0001 C,3.5923667949,-0.6348866941,-0.0000000001 C,3.6220338237,0.64011 67903,-0.0000000001 C,-3.5923667949,-0.6348866941,0.0000000001 C,3.160 8483155,1.8291667603,-0.0000000001 C,2.3678287445,2.8281955845,0. C,1. 2501181596,3.4425512011,0. C,-3.6220338237,0.6401167903,0.0000000001 C,0.,3.6959638432,0. C,-3.1608483155,1.8291667603,0.0000000001 C,-1.250 1181596,3.4425512011,0. C,-2.3678287445,2.8281955845,0. Version=IA32W -G09RevA.02 State=1-A HF=-685.0413759 RMSD=6.222e-009 RMSF=3.242e-005 Dipole=0.,0.0000987,0. Quadrupole=0.4348928,0.4671026,-0.9019954,0.,0.,0. PG=C02 [C2(C1C1),X(C16)] @ C 18 -D 9h (acetylenic)-bmk 1 1 RSC FOpt RBMK CC-pVTZ C18 USER 21-Oct-2012 0 #bmk/cc-pvt Z SCF=SYMM SYMM=PG=D9h opt freq Title Card Required 0,1 C,0.66627907 38,3.6302213266,0.0000000001 C,-0.6662790738,3.6302213266,-0.000000000 1 C,-1.8222821955,3.2091741399,-0.0000000003 C,-2.8426445229,2.3520562 88,-0.0000000005 C,-3.4573166065,1.2863345986,-0.0000000006 C,-3.68868 58096,-0.026005958,-0.0000000007 C,-3.4752143407,-1.2376448277,-0.0000 000006 C,-2.8095470117,-2.3920501074,-0.0000000005 C,-1.8673580044,-3. 1831849139,-0.0000000003 C,1.8222821955,3.2091741399,0.0000000003 C,-0.6151469456,-3.638900546,-0.0000000001 C,0.6151469456,-3.638900546,0.0 000000001 C,1.8673580044,-3.1831849139,0.0000000003 C,2.8426445229,2.3 52056288,0.0000000005 C,2.8095470117,-2.3920501074,0.0000000005 C,3.45 73166065,1.2863345986,0.0000000006 C,3.4752143407,-1.2376448277,0.0000 000006 C,3.6886858096,-0.026005958,0.0000000007 Version=IA32W-G09RevA.02 State=1-A HF=-685.0480986 RMSD=6.642e-009 RMSF=1.493e-005 Dipole=0.,-0.0002382,0. Quadrupole=0.4510677,0.4581305,-0.9091982,0.,0.,0. PG= C02 [X(C18)] @ C 18 -D 18h -BMK 1 1 RSC FOpt RBMK CC-pVTZ C18 USER 02-Dec-2012 0 #bmk/cc-pvt
Z SYMM=(INT,GRAD) SYMM=PG=D18h opt freq Title Card Required 0,1 C,0.,3.6764444424,0. C,-1.2557929659,3.4542043792,0. C,-2.3592529621,2.814 8641875,0. C,-3.1772635427,1.8365081614,0. C,-3.611929188,0.6376113654,0. C,-3.611929188,-0.6376113654,0. C,-3.1772635427,-1.8365081614,0. C,-2.3592529621,-2.8148641875,0. C,-1.2557929659,-3.4542043792,0. C,1.2 557929659,3.4542043792,0. C,0.,-3.6764444424,0. C,1.2557929659,-3.4542 043792,0. C,2.3592529621,-2.8148641875,0. C,2.3592529621,2.8148641875, 0. C,3.1772635427,-1.8365081614,0. C,3.1772635427,1.8365081614,0. C,3. 611929188,-0.6376113654,0. C,3.611929188,0.6376113654,0. Version=IA32 W-G09RevA.02 State=1-AG HF=-685.0413762 RMSD=5.305e-009 RMSF=7.489e-00 6 Dipole=0.,0.,0. Quadrupole=0.4902276,0.5108484,-1.001076,0.,0.,0. PG =D02H [C2"(C1.C1),SG(C16)] @ C 22 -C 11h -BMK 1 1 RSC FOpt RBMK CC-pVTZ C22 USER 29-Oct-2012 0 #bmk/cc-pvt Z SYMM=PG=C11h opt freq c11h 0,1 C,-0.0122277791,4.5047441781,0. C,1.2012348506,4.3419538596,0. C,2.4251619126,3.796242791,0. C,3.35798054 59,3.0032474324,0. C,4.0925798325,1.8824611408,0. C,4.4485911443,0.711 0311654,0. C,4.4606325725,-0.6289886208,0. C,4.1268054869,-1.806932472 7,0. C,3.4124659883,-2.9407389395,0. C,2.4947882461,-3.7512078179,0. C,1.2808655642,-4.3188254232,0. C,0.0706933647,-4.5045011857,0. C,-1.25 74006262,-4.3257153504,0. C,-2.3758461604,-3.8276472543,0. C,-3.396451 002,-2.9592212178,0. C,-4.0680713164,-1.9355423646,0. C,-4.4571521827, -0.6531952575,0. C,-4.4687125728,0.5710835501,0. C,-1.3368944221,4.302 1206151,0. C,-2.4457352371,3.7830211176,0. C,-3.4505691617,2.896394472 6,0. C,-4.102739038,1.8602155818,0. Version=IA32W-G09RevA.02 HF=-837. 3163874 RMSD=1.732e-009 RMSF=1.006e-004 Dipole=0.,0.,0. Quadrupole=0.5 413631,0.5413631,-1.0827262,0.,0.,0. PG=C11H [SGH(C22)] @.C 22 -D 11h (cumulenic)-bmk 1 1 RSC FOpt RBMK CC-pVTZ C22 T16178 23-Nov-2012 0 # opt=l oosefreqbmk/cc-pvtzscf=symmsymm=pg=d11h D11H(CUM)-BMK 0,1 C,0.07 95339124,0.,0.0096694779 C,0.0795153703,0.,1.282990944 C,0.4912192724, 0.,2.4879172709 C,1.1796132321,0.,3.5591134773 C,2.1773929486,0.,4.350 1780724 C,3.3356391918,0.,4.8791517923 C,4.6027067127,0.,5.0051972361 C,5.8630702411,0.,4.824003051 C,6.9971405811,0.,4.2450108056 C,7.95946 48796,0.,3.411176589 C,8.6004787188,0.,2.3109726014 C,8.9592326221,0., 1.0892348254 C,8.9036725957,0.,-0.182873912 C,8.5449542744,0.,-1.40462 21357 C,7.8104602982,0.,-2.4447500871 C,6.8481602847,0.,-3.2786123302 C,5.6679290065,0.,-3.7565262202 C,4.4075707558,0.,-3.9377571121 C,3.15 63172673,0.,-3.7017226574 C,1.9980556187,0.,-3.1727826705 C,1.07304406
15,0.,-2.2977391427 C,0.3846189046,0.,-1.2265629856 Version=IA32W-G09 RevA.02 HF=-837.2987129 RMSD=3.869e-009 RMSF=4.823e-004 Dipole=0.,0.,0. Quadrupole=0.5471657,-1.0943315,0.5471657,0.,0.,0. PG=D11H [11C2(C1. C1)] @ C 22 -D 11h (acetylenic)-bmk Atom 2 needs constant BL= 1.2317000000 but is 1.2240275453 Input z-matrix variables are not compatible with final structure. 1 1 RSC FOpt RBMK CC-pVTZ C22 USER 03-Dec-2012 0 #opt=loose freqbmk/cc-pvtzscf=symmsymm=pg=d11h D11h(acet)-bmk 0,1 C,0.090296 0516,0.,0.0038362276 C,0.0902960516,0.,1.2278637729 C,0.4678128862,0., 2.513568039 C,1.1295721389,0.,3.5432855358 C,2.1422637151,0.,4.4207877 817 C,3.2556783336,0.,4.9292672004 C,4.5820222313,0.,5.1199666632 C,5. 7935909411,0.,4.9457693811 C,7.0124823443,0.,4.3891203288 C,7.93754064 07,0.,3.5875527521 C,8.6619901411,0.,2.4602873258 C,9.0068385511,0.,1. 2858414965 C,9.0068385511,0.,-0.054141496 C,8.6619901411,0.,-1.2285873 252 C,7.9375406407,0.,-2.3558527516 C,7.0124823443,0.,-3.1574203283 C, 5.7935909411,0.,-3.7140693805 C,4.5820222313,0.,-3.8882666627 C,3.2556 783336,0.,-3.6975671998 C,2.1422637151,0.,-3.1890877811 C,1.1295721389,0.,-2.3115855352 C,0.4678128862,0.,-1.2818680384 Version=IA32W-G09Re va.02 HF=-837.3164175 RMSD=2.771e-009 RMSF=6.580e-005 Dipole=0.,0.,0. Quadrupole=0.5386542,-1.0773084,0.5386542,0.,0.,0. PG=D11H [SGH(C22)] @ C 22 -D 22h -BMK 1 1 RSC SP RBMK CC-pVTZ C22 ZAMANI 08-May-2013 0 #BMK/ccpVTZ D22H-BMK 0,1 C,0,0.,0.,0. C,0,0.,0.,1.2963 C,0,0.36521,0.,2.540 091 C,0,1.066043,0.,3.630608 C,0,2.045721,0.,4.479504 C,0,3.224877,0., 5.018006 C,0,4.507982,0.,5.202489 C,0,5.791088,0.,5.018006 C,0,6.97024 4,0.,4.479504 C,0,7.949922,0.,3.630608 C,0,8.650755,0.,2.540091 C,0,9. 015965,0.,1.2963 C,0,9.015965,0.,0. C,0,8.650755,0.,-1.243791 C,0,7.94 9922,0.,-2.334308 C,0,6.970244,0.,-3.183204 C,0,5.791088,0.,-3.721706 C,0,4.507982,0.,-3.906189 C,0,3.224877,0.,-3.721706 C,0,2.045721,0.,-3.183204 C,0,1.066043,0.,-2.334308 C,0,0.36521,0.,-1.243791 Version=IA 32W-G09RevA.02 HF=-837.2846525 RMSD=2.722e-009 Dipole=0.,0.,0. Quadrup ole=0.7690015,-1.5439068,0.7749053,0.,-0.0008667,0. PG=D22H [11C2'(C1. C1)] @. C 26 -C 13h -BMK 1 1 RSC FOpt RBMK CC-pVTZ C26 USER 07-Nov-2012 0 # opt bmk/c c-pvtz FREQ SCF=SYMM SYMM=PG=C13H Title Card Required 0,1 C,-0.06401
7577,0.,0.0183843744 C,-0.0676239641,0.,1.3613036138 C,0.2136495339,0.,2.5501903841 C,0.8345419254,0.,3.7409622882 C,1.6361004702,0.,4.66295 49306 C,2.739252676,0.,5.4287880066 C,3.8774688647,0.,5.8726691179 C,5.210162009,0.,6.0381202374 C,6.4242842298,0.,5.9022020044 C,7.68121437 38,0.,5.4293683098 C,8.6931018577,0.,4.7447879616 C,9.5863214531,0.,3. 741989954 C,10.1641629721,0.,2.6655765984 C,10.4890461741,0.,1.3625432 164 C,10.5004651999,0.,0.1408901809 C,10.1825851821,0.,-1.163869331 C, 9.6249657536,0.,-2.2508960584 C,8.7371449973,0.,-3.2584770201 C,7.7382 310054,0.,-3.9618527163 C,6.4838585465,0.,-4.4414304721 C,5.2724891485,0.,-4.6000202417 C,3.9389266004,0.,-4.4417293072 C,2.792611927,0.,-4. 0192021452 C,1.6853623984,0.,-3.259305066 C,0.8667093264,0.,-2.3524568 532 C,0.2394303405,0.,-1.1650368924 Version=IA32W-G09RevA.02 HF=-989. 5813459 RMSD=8.530e-009 RMSF=1.967e-004 Dipole=0.,0.,0. Quadrupole=0.6 349586,-1.2699172,0.6349586,0.,0.,0. PG=C13H [SGH(C26)] @ C 30 -C 15h -BMK 1 1 RSC FOpt RBMK CC-pVTZ C30 USER 09-Nov-2012 0 #bmk/cc-pvt Z opt FREQ SCF=SYMM symm=pg=c15h c15h 0,1 C,0.5924759571,6.104220900 6,0. C,-0.628002321,6.1005152488,0. C,-1.941556549,5.817464926,0. C,-3.0550117117,5.3176664069,0. C,-4.139876272,4.524816433,0. C,-4.9537818 063,3.6153447511,0. C,-5.6223737607,2.4497860894,0. C,-5.9959980056,1. 2878971607,0. C,1.9075943936,5.8285296,0. C,-6.1327117312,-0.048834507 4,0. C,-6.0014516605,-1.2622395316,0. C,-5.5826481121,-2.5390111569,0. C,-4.9691997845,-3.5941235246,0. C,0.6896101297,-6.0940114876,0. C,1. 8826475808,-5.8366351108,0. C,3.1086480262,-5.2866668362,0. C,4.093857 5669,-4.5662897683,0. C,4.9901724551,-3.5652094436,0. C,5.5972024055,- 2.5063914242,0. C,3.024064005,5.3355016436,0. C,4.1133507248,4.5487382 501,0. C,4.932763931,3.6442256982,0. C,5.6078713644,2.4824287501,0. C, 6.0088507495,-1.227294932,0. C,-0.6540892581,-6.0977732012,0. C,-1.848 6676058,-5.8476461732,0. C,-4.0672939004,-4.590169694,0. C,-3.07772810 48,-5.3045508913,0. C,5.9885441779,1.3228300402,0. C,6.1327401165,-0.0 131152156,0. Version=IA32W-G09RevA.02 HF=-1141.8440867 RMSD=3.864e-00 9 RMSF=3.156e-005 Dipole=0.,0.,0. Quadrupole=0.7317893,0.7317893,-1.46 35786,0.,0.,0. PG=C15H [SGH(C30)] @ C 34 -C 17h -BMK 1 1 RSC FOpt RBMK CC-pVTZ C34 USER 18-Nov-2012 0 #bmk/cc-pvt Z opt FREQ scf=symmsymm=pg=c17h C17h 0,1 C,-0.7411612981,6.90883471 87,0. C,-1.9380669581,6.6723145297,0. C,-3.1868712928,6.1745581703,0. C,-4.2175116348,5.5216374675,0. C,-5.2021766603,4.6063733268,0. C,-5.9 273579951,3.625232669,0. C,-6.5148992434,2.4160722408,0. C,-6.83668181 35,1.2392201106,0. C,-6.9477485834,-0.1005327891,0. C,-6.8226738695,-1
.3141559904,0. C,-6.4422659783,-2.6035603087,0. C,-5.8872260136,-3.690 0480428,0. C,-5.0667196549,-4.7549625816,0. C,-4.1566756623,-5.5675786 596,0. C,-3.0068847664,-6.2641808096,0. C,-1.8647432297,-6.6931769273, 0. C,-0.5409534284,-6.9273867081,0. C,0.679033109,-6.9148245627,0. C,1.9980366678,-6.6550106456,0. C,3.1311022637,-6.2025868244,0. C,4.26718 08405,-5.4838385186,0. C,5.1602987078,-4.6526553656,0. C,5.9600185955, -3.5720436126,0. C,6.4925682173,-2.4743570183,0. C,6.8479228137,-1.177 8244231,0. C,6.9479804126,0.0381169553,0. C,6.8109771103,1.3754664813, 0. C,6.4650293531,2.545443023,0. C,5.8541712074,3.7429930158,0. C,5.10 89402556,4.7089929058,0. C,4.1067270438,5.6050076031,0. C,3.062860467, 6.2365672033,0. C,1.8046466369,6.7100348552,0. C,0.6031244006,6.921858 5422,0. Version=IA32W-G09RevA.02 HF=-1294.1049372 RMSD=5.557e-009 RMS F=8.563e-005 Dipole=0.,0.,0. Quadrupole=0.8321262,0.8321262,-1.6642524,0.,0.,0. PG=C17H [SGH(C34)] @ C 38 -C 19h -BMK 1 1 RSC FOpt RBMK CC-pVTZ C38 USER 25-Dec-2012 0 #BMK/cc-pVT Z symm=(pg=c19h,int,grad) Opt freq SCF=(Maxcycle=250, Symm) Title Car d Required 0,1 C,-0.031274,7.762359,0. C,-1.246795,7.661638,0. C,-2.5 500133383,7.3316183444,0. C,-3.6669700026,6.8416756625,0. C,-4.7924191 696,6.1063830793,0. C,-5.6897719121,5.2803116073,0. C,-6.5154920276,4. 2194264574,0. C,-7.0959987548,3.1467438571,0. C,-7.5325102318,1.875229 5076,0. C,-7.7332640324,0.6721775832,0. C,-7.7332640791,-0.6721776565, 0. C,-7.5325101638,-1.8752295618,0. C,-7.0959987752,-3.1467439416,0. C,-6.5154919457,-4.2194264866,0. C,-5.6897719039,-5.2803116939,0. C,-4. 7924190827,-6.1063830804,0. C,-3.6669699667,-6.8416757417,0. C,-2.5500 132558,-7.3316183171,0. C,-1.2467949404,-7.6616380633,0. C,-0.03127393 08,-7.7623589474,0. C,1.3084896581,-7.6513430182,0. C,2.4908544042,-7. 3519275404,0. C,3.721979093,-6.8119062342,0. C,4.7430600092,-6.1448007 074,0. C,5.7321343351,-5.2342937122,0. C,6.4812814603,-4.2717893714,0. C,7.1211238731,-3.089464248,0. C,7.5171554921,-1.9358633733,0. C,7.73 8429138,-0.6098433946,0. C,7.7384290799,0.6098434592,0. C,7.5171555261,1.9358634534,0. C,7.1211237971,3.0894642903,0. C,6.4812814665,4.27178 94581,0. C,5.7321342495,5.2342937275,0. C,4.7430599869,6.1448007914,0. C,3.7219790071,6.8119062209,0. C,2.4908543558,7.3519276126,0. C,1.308 4895811,7.6513429777,0. Version=IA32W-G09RevA.02 HF=-1446.3647235 RMS D=4.285e-009 RMSF=1.423e-004 Dipole=0.,0.,0. Quadrupole=0.9327695,0.93 27695,-1.8655391,0.,0.,0. PG=C19H [SGH(C38)] @ C 42 -C 21h -BMK 1 1 RSC FOpt RBMK CC-pVTZ C42 USER 15-Jan-2013 0 #BMK/cc-pVT Z opt freqscf=symmsymm=intsymm=grad Symm=PG=C21h maxdisk=60gb NO T
itle 0,1 C,0.6513428519,8.5519251751,0. C,-0.6930095089,8.5484290601, 0. C,-1.89831868,8.3639738104,0. C,-3.1819147394,7.9643782034,0. C,-4. 2793062666,7.4328466679,0. C,-5.3880928817,6.6726573922,0. C,-6.280058 7119,5.8412784804,0. C,-7.1155153262,4.7880416892,0. C,-7.7228003811,3.730687066,0. C,-8.2106930081,2.4779874701,0. C,-8.4793373455,1.288607 7339,0. C,-8.5763145841,-0.0522468101,0. C,-8.4824479758,-1.2679700504,0. C,-8.1798929728,-2.5778387319,0. C,-7.7318558788,-3.7118831312,0. C,-7.056651974,-4.8743783698,0. C,-6.2942544563,-5.8259791065,0. C,-5. 3063964797,-6.7378080987,0. C,-4.2973809035,-7.4224112714,0. C,-3.0846 443715,-8.0025540096,0. C,-1.9186661987,-8.359329622,0. C,-0.588808074 1,-8.5562378781,0. C,0.6305304179,-8.5534848514,0. C,1.9593464046,-8.3 496624627,0. C,3.1237016397,-7.9876254154,0. C,4.3334043569,-7.4011828 956,0. C,5.3393182628,-6.7120304082,0. C,6.3224203151,-5.7950757487,0. C,7.0805130269,-4.8400420439,0. C,7.7496614829,-3.6740506903,0. C,8.1 925731364,-2.5379947038,0. C,8.4883112192,-1.2265701047,0. C,8.5766871 701,-0.0104353965,0. C,8.4727372532,1.3298966174,0. C,8.1987249106,2.5 180511416,0. C,7.7043234003,3.7681961889,0. C,7.0922699633,4.822797785 4,0. C,6.2513466034,5.8716749926,0. C,5.3556357058,6.6990176816,0. C,4.2429102273,7.4534297057,0. C,3.1431297131,7.9800004585,0. C,1.8574726 577,8.3729144807,0. Version=IA32W-G09RevA.02 HF=-1598.6232995 RMSD=5. 217e-009 RMSF=3.050e-006 Dipole=0.,0.,0. Quadrupole=1.0348675,1.034867 5,-2.069735,0.,0.,0. PG=C21H [SGH(C42)] @ C 46 -C 23h -BMK 1 1 RSC FOpt RBMK CC-pVTZ C46 USER 18-Nov-2012 0 #bmk/cc-pvt Z opt FREQ scf=symmsymm=pg=c23h c23h 0,1 C,-0.0352402792,0.,-0.0215 825984 C,-0.0470082586,0.,1.1975724207 C,0.1237906597,0.,2.5309915837 C,0.4413831565,0.,3.7081119904 C,0.9656005724,0.,4.946003357 C,1.58899 9163,0.,5.9937875157 C,2.4277562687,0.,7.0443423464 C,3.3107263314,0., 7.8850808993 C,4.4018163497,0.,8.6703843481 C,5.4788720342,0.,9.241723 5629 C,6.7413738097,0.,9.7035332656 C,7.9326348232,0.,9.9630995265 C,9.2729143748,0.,10.06716517 C,10.4900303375,0.,9.9957076348 C,11.808685 2623,0.,9.7343111465 C,12.9613882511,0.,9.3371294937 C,14.1606199457,0.,8.7296574553 C,15.1634192534,0.,8.0362088311 C,16.1542861891,0.,7.12 77146647 C,16.9328087784,0.,6.1894289811 C,17.6418228876,0.,5.04729154 3 C,18.1383292996,0.,3.933757157 C,18.5129062492,0.,2.6426835559 C,18. 6905728747,0.,1.4364862187 C,18.7029320061,0.,0.0922294774 C,18.548582 1242,0.,-1.1171726724 C,18.197806817,0.,-2.414915181 C,17.7228878524,0.,-3.5378263186 C,17.0349935066,0.,-4.6928069694 C,16.2747280262,0.,-5.6459459127 C,15.3007326184,0.,-6.5725050745 C,14.311506035,0.,-7.2851 818685 C,13.1236463489,0.,-7.9146008869 C,11.9788250728,0.,-8.33395955
4 C,10.6651992272,0.,-8.6195573 C,9.4496894151,0.,-8.7144959263 C,8.10 77230296,0.,-8.6350909214 C,6.9116734838,0.,-8.3985683433 C,5.64089406 61,0.,-7.9600496936 C,4.5530103098,0.,-7.4096077087 C,3.4476657558,0., -6.6444983363 C,2.5486311505,0.,-5.8209607086 C,1.6906998092,0.,-4.786 0052755 C,1.0471916387,0.,-3.7504500233 C,0.500302353,0.,-2.5224064394 C,0.1600466745,0.,-1.3516359584 Version=IA32W-G09RevA.02 HF=-1750.88 12829 RMSD=5.727e-009 RMSF=9.669e-006 Dipole=0.,0.,0. Quadrupole=1.137 2926,-2.2745851,1.1372926,0.,0.,0. PG=C23H [SGH(C46)] @ C 50 -C 25h -BMK 1\1\RSC\FOpt\RBMK\CC-pVTZ\C50\MXN501\08-Dec-2012\0\\#BMK/cc-pVTZ Opt freqscf=(symm, maxcycle=500) symm=intsymm=(pg=c25h, Grad) Maxdi sk=100gb\\no Title\\0,1\C,0.0333623282,0.,0.0117236776\C,0.0331758877, 0.,1.2308715131\C,0.2018353421,0.,2.5644615476\C,0.5048444966,0.,3.745 3539779\C,0.9998555593,0.,4.9951029285\C,1.5870211292,0.,6.0635401391\ C,2.3772804347,0.,7.150921683\C,3.2117086479,0.,8.0397698346\C,4.24756 12975,0.,8.8964597902\C,5.2768219605,0.,9.5498692844\C,6.4931815227,0.,10.1220386712\C,7.6526024027,0.,10.4989533865\C,8.9730405328,0.,10.75 06506976\C,10.1897709518,0.,10.8273876962\C,11.5313196659,0.,10.742797 8638\C,12.7289079768,0.,10.5145354779\C,14.0072728352,0.,10.0989735923 \C,15.1104701602,0.,9.580054387\C,16.2453267974,0.,8.8596317299\C,17.1 848151912,0.,8.0826613074\C,18.1048563909,0.,7.1026446837\C,18.8216043 425,0.,6.1164429532\C,19.4690205326,0.,4.9384104117\C,19.9179921322,0.,3.8049440548\C,20.2521037723,0.,2.5029157126\C,20.4050884831,0.,1.293 4045892\C,20.4049021101,0.,-0.0508083244\C,20.2522873401,0.,-1.2603661 822\C,19.9178146646,0.,-2.5623018263\C,19.469189761,0.,-3.6959054499\C,18.8214469313,0.,-4.8737584196\C,18.1050006468,0.,-5.8601793241\C,17. 184687727,0.,-6.8399407857\C,16.2454370165,0.,-7.617198518\C,15.110380 6521,0.,-8.3373064553\C,14.0073420921,0.,-8.8565630535\C,12.7288620489,0.,-9.2717704366\C,11.5313436089,0.,-9.5003990989\C,10.1897714899,0., -9.5846169209\C,8.9730176575,0.,-9.5082520676\C,7.652649373,0.,-9.2561 886129\C,6.4931132665,0.,-8.8796285286\C,5.2769124117,0.,-8.3071218712 \C,4.2474519491,0.,-7.6540272109\C,3.2118368966,0.,-6.7970500496\C,2.3 771368649,0.,-5.9084571527\C,1.5871791172,0.,-4.8208565142\C,0.9996867 891,0.,-3.7525989405\C,0.5050222968,0.,-2.5027127729\C,0.201651976,0., -1.3219130744\\Version=EM64L-G09RevA.02\HF=-1903.1386309\RMSD=2.033e-0 9\RMSF=1.250e-05\Dipole=0.,0.,0.\Quadrupole=1.2365787,-2.4731574,1.236 5787,0.,0.,0.\PG=C25H [SGH(C50)]\\@ C 2 -M06-2X 1 1 RSC FOpt RM062X CC-pVTZ C2 USER 08-Dec-2012 0 #m062x/ccpvtz OPT FREQ C2 0,1 C,0.,0.,0.0078761542 C,0.,0.,1.2521238458 Vers ion=ia32w-g09reva.02 State=1-SGG HF=-75.872095 RMSD=6.180e-009 RMSF=7. 875e-008 Dipole=0.,0.,0. Quadrupole=-0.8249138,-0.8249138,1.6498276,0.,0.,0. PG=D*H [C*(C1.C1)] @
C6-Linear(T)-M06-2X 1 1RSC FOpt UM062X CC-pVTZ C6(3) 1919436 08-May-2013 0 # m062x/cc-pvtzscf=symm opt freq c6-linear-t-m062x 0,3 C,-3.568671194 7,0.28963414,0.04838763 C,-2.2730166046,0.28963414,0.04838763 C,-0.990 5803262,0.28963414,0.04838763 C,0.2815209062,0.28963414,0.04838763 C,1.5639571846,0.28963414,0.04838763 C,2.8596117747,0.28963414,0.04838763 Version=IA32W-G09RevA.02 State=3-SGG HF=-228.2341015 S2=2.111454 S2-1=0. S2A=2.005671 RMSD=6.771e-009 RMSF=4.248e-005 Dipole=0.,0.,0. Quad rupole=-10.0630905,5.0315452,5.0315452,0.,0.,0. PG=D*H [C*(C1C1C1.C1C1C1)] @ C 6 -D 3h -M06-2X 1 1RSC SP RM062X CC-pVTZ C6 1919436 11-May-2013 0 #m062x /cc-pvtz SCF=SYMM SYMM=PG=D03 d3h-m062x 0,1 C C,1,1.32327578 C,2,1.3 2333065,1,120. C,3,1.32327578,2,120.,1,0.,0 C,4,1.32333065,3,120.,2,0.,0 C,1,1.32333065,2,120.,3,0.,0 Version=IA32W-G09RevA.02 State=1-A1 H F=- 228.2098869 RMSD=7.045e-009 Dipole=0.,0.,0. Quadrupole=0.2433845,-0.4867691,0.2433845,0.,0.,0. PG=D03 [X(C6)] @ C 10 -C 5h -M06-2X 1 1 RSC FOpt RM062X CC-pVTZ C10 USER 08-Oct-2012 0 # M062X/c c-pvtzsymm=pg=c05h opt freq NO TITLE 0,1 C,0.4895239978,1.863968066 6,0. C,1.680784404,1.3752026394,0. C,1.9240102117,0.1104328235,0. C,1. 8272863775,-1.1735599717,0. C,0.6995797105,-1.7957168282,0. C,-0.55145 93128,-2.1005025898,0. C,-1.49164617,-1.2202468575,0. C,-2.1681069735, -0.1246220222,0. C,-1.62146774,1.0415627956,0. C,-0.7885044853,2.02348 19443,0. Version=IA32W-G09RevA.02 State=1-A' HF=-380.6387168 RMSD=4.9 21e-009 RMSF=1.286e-004 Dipole=0.,0.,0. Quadrupole=-0.2568424,-0.25684 24,0.5136849,0.,0.,0. PG=C05H [SGH(C10)] @ C 10 -D 5h (cumulenic)-m06-2x 1 1 RSC FOpt RM062X CC-pVTZ C10 USER 09-Oct-2012 0 #m062x/cc -pvtzsymm=pg=d05h opt freq no Title 0,1 C,1.1329235997,-1.559335556 3,0. C,-0.0000000027,1.927444747,0. C,2.0652533201,-0.6710414792,0. C, 1.2763967442,1.7568094062,0. C,1.8331088866,0.5956131844,0. C,-1.27639 67491,1.7568094026,0. C,0.0000000031,-2.1715358496,0. C,-1.1329235953, -1.5593355595,0. C,-2.0652533182,-0.671041485,0. C,-1.8331088883,0.595 6131793,0. Version=IA32W-G09RevA.02 State=1-A1' HF=-380.6387043 RMSD= 2.486e-009 RMSF=1.676e-005 Dipole=0.,0.,0. Quadrupole=-0.2559953,-0.25 59953,0.5119905,0.,0.,0. PG=D05H [5C2(C1.C1)] @ C 10 -D 5h (acetylenic)-m06-2x 1 1 RSC FOpt RM062X CC-pVTZ C10 USER 09-Oct-2012 0 #m062x/cc
-pvtzsymm=pg=d05h OPT FREQ NO TITLE 0,1 C,-0.6397644132,1.970296592 5,0. C,0.6397644132,1.9702965925,0. C,1.6761653373,1.2173072451,0. C,2.0715614894,0.000403017,0. C,1.6756915624,-1.2179593403,0. C,0.6405309 971,-1.9700475143,0. C,-0.6405309971,-1.9700475143,0. C,-1.6756915624, -1.2179593403,0. C,-2.0715614894,0.000403017,0. C,-1.6761653373,1.2173 072451,0. Version=IA32W-G09RevA.02 State=1-A1' HF=-380.6284735 RMSD=1.420e-009 RMSF=5.682e-005 Dipole=0.,0.,0. Quadrupole=0.3140139,0.31401 39,-0.6280278,0.,0.,0. PG=D05H [SGH(C10)] @ C 10 -D 10h -M06-2X 1 1 RSC FOpt RM062X CC-pVTZ C10 USER 09-Oct-2012 0 #m062x/cc -pvtzsymm=pg=d10h opt freq NO TITLE 0,1 C,-0.0000000011,2.071584140 1,0. C,-1.2176466073,1.675946774,0. C,-1.9701935959,0.6401547036,0. C, -1.9701935952,-0.6401547056,0. C,-1.2176466056,-1.6759467753,0. C,0.00 00000011,-2.0715841401,0. C,1.2176466073,-1.675946774,0. C,1.970193595 9,-0.6401547036,0. C,1.9701935952,0.6401547056,0. C,1.2176466056,1.675 9467753,0. Version=IA32W-G09RevA.02 HF=-380.6284731 RMSD=1.682e-009 R MSF=5.046e-008 Dipole=0.,0.,0. Quadrupole=0.3140616,0.3140616,-0.62812 33,0.,0.,0. PG=D10H [5C2'(C1.C1)] @ C 14 -C 7h -M06-2X 1 1 RSC FOpt RM062X CC-pVTZ C14 USER 23-Oct-2012 0 #M062X/cc -pvtzscf=tight symm=pg=c07h opt freq Title Card Required 0,1 C,-0.0 335599221,0.,0.0232035198 C,-0.0230446988,0.,1.3458510176 C,0.56746073 02,0.,2.4346426968 C,1.6081043186,0.,3.2510787906 C,2.8275300443,0.,3. 4682535639 C,4.1146761505,0.,3.1636852228 C,5.0447697296,0.,2.34570605 64 C,5.6091710827,0.,1.1494794533 C,5.5495530797,0.,-0.0876986568 C,4. 9662039491,0.,-1.2748004912 C,3.9617679363,0.,-1.9995571943 C,2.669942 1154,0.,-2.2836223661 C,1.4770488972,0.,-1.9502010824 C,0.4495175777,0.,-1.1173227236 Version=IA32W-G09RevA.02 HF=-532.9667095 RMSD=8.265e- 009 RMSF=1.272e-004 Dipole=0.,0.,0. Quadrupole=0.4110056,-0.8220112,0. 4110056,0.,0.,0. PG=C07H [SGH(C14)] @ C 14 -D 7h (cumulenic)-m06-2x 1 1 RSC FOpt RM062X CC-pVTZ C14 USER 01-Dec-2012 0 #m062x/cc -pvtzscf=symmsymm=pg=d07h opt freq no Title 0,1 C,-0.0000000002,2. 9161777546,0. C,1.2184595448,2.5301573153,0. C,2.2799595774,1.81820709 03,0. C,2.7378537455,0.6248972507,0. C,2.8430630905,-0.6489105982,0. C,2.1955882337,-1.7509231898,0. C,1.2652821086,-2.6273853714,0. C,0.000 0000002,-2.8082627566,0. C,-1.2652821082,-2.6273853716,0. C,-2.1955882 335,-1.7509231901,0. C,-2.8430630905,-0.6489105986,0. C,-2.7378537455, 0.6248972503,0. C,-2.2799595777,1.81820709,0. C,-1.2184595451,2.530157
3152,0. Version=IA32W-G09RevA.02 HF=-532.9656389 RMSD=6.352e-009 RMSF =1.646e-005 Dipole=0.,0.,0. Quadrupole=0.1461982,0.1461982,-0.2923964, 0.,0.,0. PG=D07H [7C2(C1.C1)] @ C 14 -D 7h (acetylenic)-m06-2x 1 1 RSC FOpt RM062X CC-pVTZ C14 USER 23-Oct-2012 0 #m062x/cc -pvtzscf=symmsymm=pg=d07h opt no Title 0,1 C,-0.6616363881,2.80087 41873,0. C,0.6616363881,2.8008741873,0. C,1.7772880764,2.2636046507,0. C,2.6023351574,1.2290283345,0. C,2.8778783693,0.0217946441,0. C,2.583 4224753,-1.2683009207,0. C,1.8113675521,-2.236427173,0. C,0.619139977, -2.8105737129,0. C,-0.619139977,-2.8105737129,0. C,-1.8113675521,-2.23 6427173,0. C,-2.5834224753,-1.2683009207,0. C,-2.8778783693,0.02179464 41,0. C,-2.6023351574,1.2290283345,0. C,-1.7772880764,2.2636046507,0. Version=IA32W-G09RevA.02 HF=-532.9667857 RMSD=6.544e-009 RMSF=4.906e- 006 Dipole=0.,0.,0. Quadrupole=0.4308226,0.4308226,-0.8616453,0.,0.,0. PG=D07H [SGH(C14)] @ C 14 -D 14h -M06-2X 1 1 RSC FOpt RM062X CC-pVTZ C14 USER 02-Dec-2012 0 #opt m062 x/cc-pvtz SYMM=PG=D14h freqsymm=(int,grad) Title Card Required 0,1 C,0.0000001586,2.8695141756,0. C,1.2444808624,2.5852318131,0. C,2.2420 112574,1.7886245533,0. C,2.7953214715,0.6382941758,0. C,2.795321401,-0.6382944848,0. C,2.2420110597,-1.7886248012,0. C,1.2444805766,-2.58523 19507,0. C,-0.0000001586,-2.8695141756,0. C,-1.2444808624,-2.585231813 1,0. C,-2.2420112574,-1.7886245533,0. C,-2.7953214715,-0.6382941758,0. C,-2.795321401,0.6382944848,0. C,-2.2420110597,1.7886248012,0. C,-1.2 444805766,2.5852319507,0. Version=IA32W-G09RevA.02 State=1-A HF=-532.964887 RMSD=3.607e-009 RMSF=4.401e-005 Dipole=0.,0.,0. Quadrupole=0.43 85644,0.4464024,-0.8849668,0.0000008,0.,0. PG=D14h [X(C14)] @ C 18 -C 9h -M06-2X 1 1 RSC FOpt RM062X CC-pVTZ C18 USER 22-Oct-2012 0 #m062x/cc -pvtz SCF=SYMM SYMM=PG=C09h opt freq no Title 0,1 C,0.8595802824,-3. 5944302315,0. C,1.9853087425,-3.1165000977,0. C,2.9689319144,-2.200965 7504,0. C,3.5240823773,-1.1112457211,0. C,3.6890873076,0.2223550656,0. C,3.413898702,1.4139728777,0. C,2.68307775,2.5416334744,0. C,1.706313 8828,3.2775778517,0. C,0.421626294,3.6716533326,0. C,-0.4824129173,-3. 6635094433,0. C,-0.7996741658,3.6075677219,0. C,-2.0371087907,3.083665 7899,0. C,-2.9314857848,2.2495365606,0. C,-1.6519785169,-3.3060208605, 0. C,-3.5426580324,1.0527967521,0. C,-2.7244082116,-2.4963220057,0. C, -3.6916226253,-0.161077759,0. C,-3.3905582084,-1.4706875873,0. Versio n=ia32w-g09reva.02 HF=-685.2958055 RMSD=3.406e-009 RMSF=2.737e-005 Dip
ole=0.,0.,0. Quadrupole=0.5519277,0.5519277,-1.1038554,0.,0.,0. PG=C09H [SGH(C18)] @ C 18 -D 9h (cumulenic)-m06-2x 1 1 RSC FOpt RM062X CC-pVTZ C18 USER 22-May-2013 0 #m062x/cc -pvtz SCF=SYMM SYMM=PG=D9h opt freq d9h-m062x 0,1 C,-3.1840776671,-1.8351040987,0. C,-2.3622275801,-2.8102091267,0. C,-1.2559756166,-3.444 5816312,0. C,0.,-3.6654705995,0. C,1.2559756166,-3.4445816312,0. C,2.3 622275801,-2.8102091267,0. C,3.184077667,-1.8351040987,0. C,3.62273660 22,-0.6376439672,0. C,3.622683174,0.6376443394,0. C,-3.6227366022,-0.6 376439672,0. C,3.1842735167,1.8352103221,0. C,2.3619787071,2.809905418 9,0. C,1.2561909798,3.4451337761,0. C,-3.622683174,0.6376443394,0. C,0.,3.664760544,0. C,-3.1842735167,1.8352103221,0. C,-1.2561909797,3.445 1337761,0. C,-2.3619787071,2.8099054189,0. Version=IA32W-G09RevA.02 S tate=1-a HF=-685.2812752 RMSD=5.390e-009 RMSF=1.868e-005 Dipole=0.,-0. 0000005,0. Quadrupole=0.6002949,0.5603491,-1.160644,0.,0.,0. PG= D09H [C 2(C1C1),X(C16)] @ C 18 -D 9h (acetylenic)-m06-2x 1 1 RSC FOpt RM062X CC-pVTZ C18 USER 23-Oct-2012 0 #m062x/cc -pvtz SCF=SYMM SYMM=PG=D9h opt freq Title Card Required 0,1 C,0.6718 538387,3.6290198644,-0.0000000002 C,-0.6718538387,3.6290198644,0.00000 00002 C,-1.8217605307,3.2126650764,0.0000000005 C,-2.8525616424,2.3506 324259,0.0000000008 C,-3.4658869487,1.2925554051,0.0000000009 C,-3.700 0448111,-0.0306029545,0.000000001 C,-3.4864823973,-1.2347913352,0.0000 000009 C,-2.812983617,-2.3975322535,0.0000000008 C,-1.874646198,-3.181 9231661,0.0000000005 C,1.8217605307,3.2126650764,-0.0000000005 C,-0.61 1496788,-3.6400230625,0.0000000002 C,0.611496788,-3.6400230625,-0.0000 000002 C,1.8746461981,-3.1819231661,-0.0000000005 C,2.8525616424,2.350 6324259,-0.0000000008 C,2.812983617,-2.3975322535,-0.0000000008 C,3.46 58869487,1.2925554051,-0.0000000009 C,3.4864823973,-1.2347913352,-0.00 00000009 C,3.7000448111,-0.0306029545,-0.000000001 Version=IA32W-G09R eva.02 State=1-A HF=-685.2957793 RMSD=4.490e-009 RMSF=9.743e-006 Dipol e=0.,-0.0001743,0. Quadrupole=0.5607665,0.5429461,-1.1037125,0.,0.,0. PG= D09H [X(C18)] @ C 18 -D 18h -M06-2X 1 1 RSC FOpt RM062X CC-pVTZ C18 USER 02-Dec-2012 0 #m062x/cc -pvtz SYMM=(INT,GRAD) SYMM=PG=D18h opt freq Title Card Required 0,1 C,-0.000000004,3.6650458577,0. C,-1.2560870376,3.4448771224,0. C,-2.36
20110557,2.8099293963,0. C,-3.1842598932,1.8351963138,0. C,-3.62266911 21,0.6376332511,0. C,-3.6226691107,-0.6376332591,0. C,-3.1842598891,-1.8351963208,0. C,-2.3620110496,-2.8099294015,0. C,-1.25608703,-3.44487 71252,0. C,1.25608703,3.4448771252,0. C,0.000000004,-3.6650458577,0. C,1.2560870376,-3.4448771224,0. C,2.3620110557,-2.8099293963,0. C,2.362 0110496,2.8099294015,0. C,3.1842598932,-1.8351963138,0. C,3.1842598891,1.8351963208,0. C,3.6226691121,-0.6376332511,0. C,3.6226691107,0.6376 332591,0. Version=IA32W-G09RevA.02 State=1-AG HF=-685.2812753 RMSD=2. 823e-009 RMSF=1.585e-006 Dipole=0.,0.,0. Quadrupole=0.6002305,0.560306 1,-1.1605366,0.,0.,0. PG=D02H [C2"(C1.C1),SG(C16)] @ C 22 -C 11h -M06-2X 1 1 RSC FOpt RM062X CC-pVTZ C22 USER 01-Dec-2012 0 #m062x/cc -pvtz OPT FREQ SCF=SYMM SYMM=PG=C11H Title Card Required 0,1 C,-0.00 85920325,4.5107528179,0. C,1.1993101747,4.348834367,0. C,2.4314690132, 3.7993319475,0. C,3.3600812887,3.0100762419,0. C,4.0995558272,1.881650 0286,0. C,4.4540503348,0.7156401782,0. C,4.4660626324,-0.6334424793,0. C,4.1338898706,-1.8060065856,0. C,3.4146261076,-2.9474214757,0. C,2.5 012485813,-3.7542590191,0. C,1.2790699204,-4.3256149791,0. C,0.0744785 405,-4.5105607404,0. C,-1.262581929,-4.3304562899,0. C,-2.3759379104,- 3.8347912967,0. C,-3.4033729367,-2.9604083262,0. C,-4.0720108623,-1.94 15027116,0. C,-4.4636170839,-0.6504516362,0. C,-4.4752491366,0.5681992 664,0. C,-1.3422334456,4.3068683079,0. C,-2.4459251684,3.79004154,0. C,-3.4576274306,2.897501992,0. C,-4.1066943453,1.8660188524,0. Version =IA32W-G09RevA.02 HF=-837.6202783 RMSD=1.699e-009 RMSF=3.930e-005 Dipo le=0.,0.,0. Quadrupole=0.6867184,0.6867184,-1.3734369,0.,0.,0. PG=C11H [SGH(C22)] @ C 22 -D 11h (cumulenic)-m06-2x 1 1 RSC FOpt RM062X CC-pVTZ C22 T16178 24-Nov-2012 0 #opt= loosefreq m062x/cc-pvtzscf=symmsymm=pg=d11h D11H(CUM)-M062X 0,1 C,0.0737874838,0.,0.0089708455 C,0.0756337257,0.,1.283635761 C,0.486007 3599,0.,2.4904362978 C,1.1766963993,0.,3.5617545073 C,2.1743702975,0., 4.3551149854 C,3.3346132446,0.,4.882950527 C,4.6028329934,0.,5.0109846 001 C,5.8642609103,0.,4.8277534189 C,7.0003757004,0.,4.2498111735 C,7. 9624941363,0.,3.4136878749 C,8.6057955491,0.,2.3132618903 C,8.96313869 87,0.,1.0897097137 C,8.9093830811,0.,-0.1838225351 C,8.5484970191,0.,- 1.4063344187 C,7.8147513998,0.,-2.4486354412 C,6.8502149012,0.,-3.2819 681467 C,5.6694383299,0.,-3.7621147326 C,4.4074849178,0.,-3.9416910141 C,3.154565613,0.,-3.7072400151 C,1.9958565791,0.,-3.1760456719 C,1.06 85875674,0.,-2.3014336236 C,0.3810048431,0.,-1.2281191065 Version=IA3 2W-G09RevA.02 HF=-837.5892109 RMSD=4.257e-009 RMSF=5.056e-004 Dipole=0
.,0.,0. Quadrupole=0.6661973,-1.3323945,0.6661973,0.,0.,0. PG=D11H [11 C2(C1.C1)] @ C 22 -D 11h (acetylenic)-m06-2x Input z-matrix variables are not compatible with final structure. 1 1 RSC FOpt RBMK CC-pVTZ C22 USER 03-Dec-2012 0 #opt=loose freqbmk/cc-pvtzscf=symmsymm=pg=d11h D11h(acet)-bmk 0,1 C,0.090296 0516,0.,0.0038362276 C,0.0902960516,0.,1.2278637729 C,0.4678128862,0., 2.513568039 C,1.1295721389,0.,3.5432855358 C,2.1422637151,0.,4.4207877 817 C,3.2556783336,0.,4.9292672004 C,4.5820222313,0.,5.1199666632 C,5. 7935909411,0.,4.9457693811 C,7.0124823443,0.,4.3891203288 C,7.93754064 07,0.,3.5875527521 C,8.6619901411,0.,2.4602873258 C,9.0068385511,0.,1. 2858414965 C,9.0068385511,0.,-0.054141496 C,8.6619901411,0.,-1.2285873 252 C,7.9375406407,0.,-2.3558527516 C,7.0124823443,0.,-3.1574203283 C, 5.7935909411,0.,-3.7140693805 C,4.5820222313,0.,-3.8882666627 C,3.2556 783336,0.,-3.6975671998 C,2.1422637151,0.,-3.1890877811 C,1.1295721389,0.,-2.3115855352 C,0.4678128862,0.,-1.2818680384 Version=IA32W-G09Re va.02 HF=-837.3164175 RMSD=2.771e-009 RMSF=6.580e-005 Dipole=0.,0.,0. Quadrupole=0.5386542,-1.0773084,0.5386542,0.,0.,0. PG=D11H [SGH(C22)] @ C 22 -D 22h -M062X 1 1 RSC CC-pVTZ C22 ZAMANI 08-May-2013 0 #M06 2X/cc-pVTZ opt=loose symm=pg=d22h scf=symm D22H-M062X 0,1 C,0.002493 218,4.5031066223,0. C,1.2133243464,4.3509765294,0. C,2.4404347808,3.79 49347041,0. C,3.3757514287,3.0108362594,0. C,4.1038446968,1.8781704233,0. C,4.4649064261,0.7125188641,0. C,4.4640098714,-0.6343509115,0. C,4.1374179764,-1.8100520059,0. C,3.4092033118,-2.943412122,0. C,2.499965 7363,-3.7574054732,0. C,1.2745677671,-4.317872579,0. C,0.0692864513,-4.5112480228,0. C,-1.2640791646,-4.3207894343,0. C,-2.3827385233,-3.833 2418921,0. C,-3.4024075173,-2.9536424202,0. C,-4.0792879338,-1.9385025 01,0. C,-4.463806091,-0.6474182911,0. C,-4.4805788419,0.5726567769,0. C,-1.3292592634,4.3019569539,0. C,-2.4320890958,3.7797586947,0. C,-3.4 499258922,2.8968567805,0. C,-4.1008935979,1.8647294344,0. Version=IA3 2W-G09RevA.02 State=1-A HF=-837.6202264 RMSD=6.065e-009 RMSF=1.782e-00 3 Dipole=0.0072543,0.0083391,0. Quadrupole=0.6827837,0.6850014,-1.3677 851,0.0123768,0.,0. PG=C01 [X(C22)] @ C 26 -C 13h -m06-2x 1 1 RSC FOpt RM062X CC-pVTZ C26 USER 08-Dec-2012 0 #opt m062 x/cc-pvtz FREQ SCF=SYMM SYMM=PG=C13H Title Card Required 0,1 C,-0.07 04049336,0.,0.0142931445 C,-0.0742240854,0.,1.3653450355 C,0.206092521
2,0.,2.5495361326 C,0.8305759506,0.,3.7476080188 C,1.6291050219,0.,4.6 658875386 C,2.7388294047,0.,5.4365155892 C,3.8726375538,0.,5.878516760 3 C,5.2133784075,0.,6.045159376 C,6.4227238513,0.,5.9096250567 C,7.687 333604,0.,5.4341064225 C,8.6951698756,0.,4.752085892 C,9.5939416731,0.,3.7433415964 C,10.1693856284,0.,2.671077539 C,10.4964216834,0.,1.3601 987434 C,10.507646047,0.,0.1433339325 C,10.1880263404,0.,-1.1693728288 C,9.6324597459,0.,-2.2520693298 C,8.7394053007,0.,-3.2658787577 C,7.7 443213597,0.,-3.9663742284 C,6.4824201867,0.,-4.4490348006 C,5.2757806 379,0.,-4.6068541706 C,3.9341190885,0.,-4.4477941666 C,2.792350511,0., -4.0267829201 C,1.6782870772,0.,-3.2624410702 C,0.8629548923,0.,-2.359 04781 C,0.231708081,0.,-1.1645256205 Version=IA32W-G09RevA.02 HF=-989.9413706 RMSD=2.510e-009 RMSF=2.312e-004 Dipole=0.,0.,0. Quadrupole=0. 8247656,-1.6495312,0.8247656,0.,0.,0. PG=C13H [SGH(C26)] @ C 30 -C 15h -M06-2X 1 1 RSC FOpt RM062X CC-pVTZ C30 USER 10-Dec-2012 0 #M062X/cc -pvtz opt FREQ SCF=SYMM symm=pg=c15h c15h 0,1 C,0.5902254811,6.11206 01635,0. C,-0.62583023,6.1086769794,0. C,-1.9468009766,5.823711098,0. C,-3.0563470828,5.3260059878,0. C,-4.1472078421,4.5283894942,0. C,-4.9 583937416,3.622420193,0. C,-5.6305247781,2.450068225,0. C,-6.003089059 6,1.2924850555,0. C,1.9128983724,5.8351022429,0. C,-6.140272811,-0.051 8920812,0. C,-6.0097957256,-1.2609324727,0. C,-5.5883118749,-2.5448797 578,0. C,-4.9773540961,-3.5963233039,0. C,0.6934413018,-6.1012115436,0. C,1.8822198744,-5.8450700912,0. C,3.1150765026,-5.2916861365,0. C,4. 0968976533,-4.5741694702,0. C,4.9980866939,-3.5671801057,0. C,5.603184 626,-2.5123533755,0. C,3.0251966083,5.3435785177,0. C,4.1208694853,4.5 525853357,0. C,4.9370837763,3.6511436186,0. C,5.6163048445,2.482885082 3,0. C,6.0168823069,-1.2258762105,0. C,-0.6579108029,-6.1053049753,0. C,-1.8480961825,-5.8557820297,0. C,-4.0700810302,-4.5978345875,0. C,-3.0842827082,-5.309877147,0. C,5.9953043246,1.3273928355,0. C,6.1406300 909,-0.0161285409,0. Version=IA32W-G09RevA.02 HF=-1142.2597759 RMSD=6.507e-009 RMSF=3.854e-005 Dipole=0.,0.,0. Quadrupole=0.9641201,0.96412 01,-1.9282402,0.,0.,0. PG=C15H [SGH(C30)] @ C 34 -C 17h -M06-2X 1 1 RSC FOpt RM062X CC-pVTZ C34 USER 08-Dec-2012 0 #m062x/cc -pvtz opt FREQ scf=symmsymm=pg=c17h C17h 0,1 C,-0.7448628648,6.9160 441349,0. C,-1.9373638402,6.6803285581,0. C,-3.1929272425,6.1799435906,0. C,-4.2197509979,5.529364322,0. C,-5.2097691034,4.6092074202,0. C,- 5.9322374008,3.631628795,0. C,-6.5230027785,2.4159722474,0. C,-6.84354 2271,1.2434216758,0. C,-6.955268783,-0.1035533647,0. C,-6.830588836,-1
.3127164306,0. C,-6.4481871978,-2.6090935209,0. C,-5.8951265291,-3.691 564909,0. C,-5.0702422009,-4.7622611396,0. C,-4.1634947183,-5.57184709 06,0. C,-3.0075328995,-6.2722590026,0. C,-1.869559875,-6.6996204478,0. C,-0.5386396146,-6.9351535314,0. C,0.6768693891,-6.9225729395,0. C,2. 0029999351,-6.6614171467,0. C,3.1318836916,-6.2105935964,0. C,4.274123 2446,-5.488019464,0. C,5.1639197473,-4.6598391738,0. C,5.9680025262,-3.5734343424,0. C,6.4985398269,-2.4797476497,0. C,6.8558699969,-1.17623 71117,0. C,6.9554960933,0.0352475355,0. C,6.8178142349,1.3798174589,0. C,6.4730740707,2.5454823457,0. C,5.8589748818,3.7495200359,0. C,5.116 4275263,4.7119356603,0. C,4.1088485053,5.6128291553,0. C,3.0687790935, 6.2420159543,0. C,1.8037993702,6.7180945958,0. C,0.6066750395,6.929077 4057,0. Version=IA32W-G09RevA.02 HF=-1294.5762182 RMSD=6.906e-009 RMS F=3.384e-006 Dipole=0.,0.,0. Quadrupole=1.1044959,1.1044959,-2.2089918,0.,0.,0. PG=C17H [SGH(C34)] @. C 38 -C 19h -M06-2X 1 1 RSC FOpt RM062X CC-pVTZ C38 USER 09-Dec-2012 0 #m062x/cc -pvtz opt symm=(pg=c19h,int,grad) freq c38(c19h) 0,1 C,-0.002910713, 0.,-0.0345213321 C,-0.0030121893,0.,1.3170808251 C,0.1971390977,0.,2.5 159046301 C,0.6359076227,0.,3.7943062036 C,1.214471614,0.,4.8631854115 C,2.0445627624,0.,5.9298517543 C,2.9388430723,0.,6.7529567175 C,4.070 303588,0.,7.4922979805 C,5.1833910687,0.,7.9804325045 C,6.4936096483,0.,8.3123295896 C,7.7048839999,0.,8.4125967245 C,9.0518781303,0.,8.3010 834328 C,10.230078982,0.,8.0026176787 C,11.4678809483,0.,7.4597782055 C,12.4853319561,0.,6.7949229581 C,13.4798067089,0.,5.8795823835 C,14.2 262512687,0.,4.9203850251 C,14.8696320376,0.,3.7317347032 C,15.2641812 99,0.,2.582139151 C,15.4867477946,0.,1.2489877881 C,15.4866462233,0.,0.0335705581 C,15.2642799123,0.,-1.2996142098 C,14.869538515,0.,-2.4491 438016 C,14.2263362376,0.,-3.6378907183 C,13.4797313697,0.,-4.59696330 38 C,12.485394073,0.,-5.5124531956 C,11.4678319567,0.,-6.1771383787 C, 10.2301115155,0.,-6.7201637105 C,9.0518607952,0.,-7.018432538 C,7.7048 834245,0.,-7.1301480892 C,6.4936258483,0.,-7.0296785055 C,5.1833574468,0.,-6.6979781627 C,4.0703515676,0.,-6.209657606 C,2.9387800473,0.,-5. 4704862482 C,2.0446373222,0.,-4.6472318281 C,1.2143860157,0.,-3.580690 1413 C,0.636000683,0.,-2.5117142482 C,0.1970402019,0.,-1.2333785733 V ersion=ia32w-g09reva.02 HF=-1446.891341 RMSD=1.466e-009 RMSF=1.094e-00 4 Dipole=0.,0.,0. Quadrupole=1.2454403,-2.4908806,1.2454403,0.,0.,0. P G=C19H [SGH(C38)] @ C 42 -C 21h -M06-2X 1 1 RSC FOpt RM062X CC-pVTZ C42 USER 09-Dec-2012 0 #m062x/cc -pvtz opt freqscf=symmsymm=intsymm=grad Symm=PG=C21h maxdisk=60gb
c42(c21h) 0,1 C,0.6550160184,8.5627393243,0. C,-0.6967435246,8.559325 0075,0. C,-1.8979962284,8.3753902021,0. C,-3.1886945001,7.9736894539,0. C,-4.2823631811,7.4438509056,0. C,-5.3973159759,6.6795566005,0. C,-6.2862233724,5.8508927894,0. C,-7.1263622416,4.7919158303,0. C,-7.73152 50303,3.7380571726,0. C,-8.2221999486,2.4784923096,0. C,-8.4898467601, 1.2930787718,0. C,-8.5874591076,-0.0551561295,0. C,-8.4938083481,-1.26 67953524,0. C,-8.1896848394,-2.5839037044,0. C,-7.74305779,-3.71410915 03,0. C,-7.0642211335,-4.8830600959,0. C,-6.3043025674,-5.8314080511,0. C,-5.311070379,-6.748335169,0. C,-4.3053823957,-7.4305607559,0. C,-3.086007714,-8.0139910476,0. C,-1.9239101042,-8.369475529,0. C,-0.58673 9721,-8.5675686529,0. C,0.6285100429,-8.5647256725,0. C,1.9646626711,- 8.3598801852,0. C,3.1250843145,-7.9989623544,0. C,4.3414961631,-7.4093 796764,0. C,5.3439811306,-6.7224561282,0. C,6.3325686687,-5.8005232677,0. C,7.0880417716,-4.848630174,0. C,7.760964658,-3.6762649116,0. C,8. 2022987958,-2.5439821509,0. C,8.499764879,-1.225354285,0. C,8.58774557 68,-0.0132901497,0. C,8.48332369,1.3344344472,0. C,8.2101334766,2.5185 827396,0. C,7.7131019626,3.7756528227,0. C,7.1030149874,4.8266685,0. C,6.2575372775,5.8813878757,0. C,5.3647624455,6.7058835826,0. C,4.24596 29445,7.4645358059,0. C,3.1498272175,7.9892514806,0. C,1.8571161708,8. 3844269721,0. Version=IA32W-G09RevA.02 HF=-1599.2057342 RMSD=8.642e-0 09 RMSF=1.734e-005 Dipole=0.,0.,0. Quadrupole=1.3873749,1.3873749,-2.7 747498,0.,0.,0. PG=C21H [SGH(C42)] @ C 46 -C 23h -M06-2X 1 1 RSC FOpt RM062X CC-pVTZ C46 USER 09-Dec-2012 0 #m062x/cc -pvtz opt FREQ scf=symmsymm=pg=c23h c46(c23h) 0,1 C,-0.0475485637,0.,-0.0197214338 C,-0.0590862408,0.,1.195469277 C,0.1124409359,0.,2.536 1044667 C,0.4291856373,0.,3.7093454376 C,0.9560511665,0.,4.9539887593 C,1.5775867409,0.,5.9982660747 C,2.4207154165,0.,7.0546080271 C,3.3009 454136,0.,7.8924724158 C,4.3978062389,0.,8.6821689488 C,5.4714480267,0.,9.251479842 C,6.7406918519,0.,9.7159627763 C,7.9281183306,0.,9.97449 69895 C,9.2756111477,0.,10.0793177507 C,10.4887563274,0.,10.0079009841 C,11.8145607585,0.,9.745285496 C,12.9634512111,0.,9.3492144043 C,14.1 692384067,0.,8.7386396562 C,15.168666183,0.,8.0472890205 C,16.16500842 29,0.,7.1340385482 C,16.940850537,0.,6.1986826824 C,17.6538536753,0.,5.0504880957 C,18.1485694667,0.,3.9404980654 C,18.5253533223,0.,2.64251 57041 C,18.702251984,0.,1.4402143919 C,18.714872222,0.,0.0887096699 C, 18.5608339895,0.,-1.1167337359 C,18.2083546247,0.,-2.4215258962 C,17.7 348038089,0.,-3.5407091727 C,17.0433666233,0.,-4.7020183057 C,16.28542 4322,0.,-5.6519367494 C,15.3063100484,0.,-6.5836338694 C,14.3201893748,0.,-7.2938363748 C,13.1260144397,0.,-7.9268217685 C,11.9848514529,0.,
-8.3446358648 C,10.6641823484,0.,-8.6319639014 C,9.4526118865,0.,-8.72 64022283 C,8.1033965984,0.,-8.6467631018 C,6.9112753002,0.,-8.41082160 07 C,5.6335789541,0.,-7.9701217807 C,4.5493210026,0.,-7.4212991535 C,3.4379044915,0.,-6.6522233295 C,2.5419243388,0.,-5.8312232397 C,1.67921 63408,0.,-4.7908102474 C,1.037964736,0.,-3.7585225157 C,0.4879483569,0.,-2.5239350272 C,0.148983998,0.,-1.3569197124 Version=IA32W-G09RevA. 02 HF=-1751.51905 RMSD=2.374e-009 RMSF=2.556e-005 Dipole=0.,0.,0. Quad rupole=1.5260212,-3.0520424,1.5260212,0.,0.,0. PG=C23H [SGH(C46)] @ C 50 -C 25h -M06-2X 1\1\RSC\FOpt\RM062X\CC-pVTZ\C50\RAJA\31-Jul-2014\0\\#geom=ch eck guess=read M062X/cc-pVTZ Opt=readfc freq scf=(symm,maxcycle=500) s ymm=(int,pg=c25h,grad) Maxdisk=100GB\\C50\\0,1\C,0.0204297335,0.,0.013 7576621\C,0.0201559555,0.,1.2288861582\C,0.18981488,0.,2.5696478363\C, 0.4917398718,0.,3.7466689221\C,0.9895025197,0.,5.0031156477\C,1.574655 2237,0.,6.0680727596\C,2.369245337,0.,7.1612573642\C,3.2008584569,0.,8.0472353301\C,4.2423490166,0.,8.9084690045\C,5.2681692414,0.,9.5597985 705\C,6.4911195654,0.,10.1349668355\C,7.6466908377,0.,10.5107225695\C, 8.9742584593,0.,10.7636854877\C,10.1869719863,0.,10.840257275\C,11.535 7409495,0.,10.755120256\C,12.7293974801,0.,10.5276968097\C,14.01461967 04,0.,10.1098093254\C,15.1142173749,0.,9.5926804969\C,16.2551375555,0.,8.8682999549\C,17.1915846661,0.,8.0939588504\C,18.1165146259,0.,7.108 6007442\C,18.8309707266,0.,6.1257020631\C,19.4817937147,0.,4.941280066 4\C,19.9293669011,0.,3.8115829478\C,20.2651893155,0.,2.5025186507\C,20.4177569183,0.,1.2970061191\C,20.4174778016,0.,-0.0544471542\C,20.2654 534372,0.,-1.2600283127\C,19.9290903275,0.,-2.5689537829\C,19.48202624 57,0.,-3.6988524703\C,18.8307140741,0.,-4.8830055361\C,18.1167009555,0.,-5.8662260625\C,17.1913640611,0.,-6.8512020317\C,16.2552659758,0.,-7.6259650353\C,15.1140466789,0.,-8.3498742454\C,14.0146821124,0.,-8.867 4985174\C,12.7292874185,0.,-9.2848550902\C,11.5357334896,0.,-9.5128163 939\C,10.1869294747,0.,-9.5973962812\C,8.9741815664,0.,-9.5213709693\C,7.6467185473,0.,-9.2678597057\C,6.4909780708,0.,-8.8926247283\C,5.268 265431,0.,-8.3169513587\C,4.2421518111,0.,-7.6660841096\C,3.2010170826,0.,-6.804420309\C,2.3690048117,0.,-5.918817171\C,1.5748663185,0.,-4.8 253044451\C,0.9892337875,0.,-3.7606111204\C,0.4919901719,0.,-2.5039588 953\C,0.1895348266,0.,-1.3270739812\\Version=EM64L-G09RevB.01\HF=-1903.8317699\RMSD=4.529e-09\RMSF=4.289e-05\Dipole=0.,0.,0.\Quadrupole=1.66 44799,-3.3289599,1.66448,0.,0.,0.\PG=C25H [SGH(C50)]\\@