Orca 5.0.4 RELEASE 1 2 3 4 4s1p 7s6p5d1f 7s4p1d 7s4p1d 2s1p 6s3p2d1f 3s2p1d 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 H Pt C N H N H H H H H H H H H 1 2 3 4 1 4 1 1 1 1 1 1 1 1 1 1 Pt ECP Def2-ECP 1 Pt 1 1 Pt ECP Def2-ECP 1 Pt 1 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.6278,.4854,-.1075;.0785,-.193,.119;2.0846,-.3509,.3593;.2502,2.0516,.1457;.0274,-1.7326,.1256;-2.1726,-.1599,.1487;2.2229,-.3134,1.4565;2.506,-1.2929,-.0129;-2.6371,.749,.1066;.4448,-.5605,-1.3012;-.2321,2.5497,.8977;1.2339,2.3232,.217;-.0877,2.4651,-.7268;-2.5375,-.6999,-.6388;-2.5344,-.625,.9856;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 357 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-24-minim_PROD_pbe0 HFTyp RHF Charge 1 Mult 1 NEL 48 Dim 129 ENuc 215.4743174979 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 6.193e-03 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.002 sec Total time needed 0.007 sec Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 357 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-24-minim_PROD_pbe0 HFTyp RHF Charge 1 Mult 1 NEL 48 Dim 129 ENuc 218.4843989686 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 5.833e-03 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.002 sec Total time needed 0.007 sec 1 1 PBE0 D3BJ def2-SVP def2/J RIJCOSX TightSCF defgrid3 TightOPT Freq pal8 geom maxiter 600 maxcore 4000 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.6216,.4813,-.1413;.0753,-.1961,.1224;2.0854,-.3458,.35;.2528,2.0492,.1598;.0267,-1.7352,.1535;-2.174,-.1594,.1387;2.2362,-.284,1.4443;2.5054,-1.2944,-.007;-2.6367,.7496,.0804;.4331,-.5776,-1.2951;-.2257,2.5444,.9164;1.2375,2.3177,.2303;-.0863,2.4687,-.7091;-2.5324,-.7081,-.6461;-2.5441,-.6143,.9773;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.6031,.4692,-.2103;.0732,-.2036,.1379;2.0859,-.3362,.3353;.2567,2.0436,.1865;.0249,-1.7414,.1899;-2.174,-.1578,.122;2.2672,-.2212,1.4204;2.5019,-1.298,.0108;-2.6306,.7517,.0319;.406,-.6094,-1.2805;-.2169,2.5337,.9496;1.243,2.3072,.2573;-.0831,2.4728,-.6772;-2.5168,-.7209,-.6599;-2.5657,-.5936,.9608;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5946,.4539,-.2649;.0725,-.2083,.1502;2.0931,-.3292,.3266;.2577,2.0381,.2072;.0226,-1.7452,.2054;-2.1759,-.1557,.1091;2.3003,-.1673,1.4008;2.5061,-1.3022,.0331;-2.6255,.7542,-.0077;.3734,-.6339,-1.2664;-.2125,2.5223,.9762;1.2447,2.2984,.2779;-.0835,2.4759,-.6516;-2.5061,-.7311,-.6691;-2.5867,-.5739,.9476;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5831,.439,-.3021;.0751,-.2096,.1549;2.0905,-.3242,.3218;.2595,2.0366,.2223;.0255,-1.7482,.2079;-2.1706,-.1557,.1007;2.3129,-.1265,1.3869;2.5002,-1.3063,.0552;-2.6148,.7538,-.0373;.3462,-.6548,-1.2635;-.2072,2.5142,.9976;1.2469,2.2955,.2906;-.0852,2.4822,-.6311;-2.4938,-.7434,-.671;-2.5934,-.5569,.9416;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5903,.431,-.3103;.0791,-.2062,.1514;2.0943,-.3231,.3214;.2602,2.0388,.2288;.0315,-1.7437,.1996;-2.1721,-.1569,.0964;2.3191,-.1142,1.384;2.5009,-1.3095,.0663;-2.6141,.7511,-.0573;.3247,-.6704,-1.2673;-.2039,2.5101,1.0094;1.2473,2.2986,.2932;-.0896,2.4898,-.6198;-2.4953,-.7578,-.665;-2.5978,-.5416,.9436;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.6015,.4278,-.306;.0811,-.1993,.1422;2.0948,-.3238,.3202;.2588,2.0437,.2336;.037,-1.7369,.1893;-2.1661,-.1585,.0915;2.3138,-.1174,1.3848;2.4976,-1.3125,.0677;-2.6074,.7461,-.083;.3002,-.6885,-1.2696;-.2021,2.5077,1.0205;1.2458,2.3057,.2928;-.0981,2.5,-.6092;-2.4936,-.7793,-.6516;-2.5886,-.5187,.951;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.6074,.4311,-.3054;.083,-.1958,.1373;2.097,-.3221,.3163;.2608,2.0462,.2403;.0413,-1.7341,.1914;-2.1688,-.159,.0858;2.3121,-.1194,1.3826;2.4996,-1.3105,.0623;-2.6104,.7411,-.1103;.29,-.7069,-1.2709;-.1982,2.5058,1.0309;1.248,2.3088,.2974;-.0994,2.5058,-.5993;-2.4993,-.7984,-.6401;-2.5884,-.4968,.9559;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.608,.4374,-.3119;.084,-.1927,.1328;2.0981,-.3182,.3078;.2624,2.0462,.2534;.0438,-1.7276,.1993;-2.1682,-.1576,.0756;2.3115,-.1182,1.3751;2.5017,-1.3056,.0513;-2.6092,.7339,-.1584;.276,-.7379,-1.2651;-.1954,2.4997,1.0482;1.2496,2.3095,.3102;-.1002,2.5107,-.5824;-2.5019,-.8263,-.622;-2.5854,-.4574,.9605;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.6042,.4462,-.3258;.0839,-.1903,.1271;2.1002,-.3131,.2944;.2634,2.0485,.2741;.0429,-1.7263,.2102;-2.1661,-.1542,.0605;2.3155,-.1154,1.3616;2.5063,-1.2982,.0335;-2.605,.7213,-.2306;.2596,-.788,-1.2523;-.1966,2.4934,1.0726;1.2502,2.3124,.3355;-.0987,2.5197,-.5581;-2.5041,-.8645,-.5924;-2.581,-.3956,.964;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5938,.4563,-.3486;.0847,-.1868,.1205;2.1017,-.3049,.2787;.2639,2.0445,.2974;.0422,-1.7223,.2223;-2.1647,-.1474,.0447;2.3237,-.1041,1.3437;2.511,-1.2882,.0162;-2.6004,.7088,-.3033;.2504,-.8464,-1.2319;-.2036,2.4799,1.0968;1.2501,2.3087,.3699;-.0925,2.5227,-.5333;-2.5071,-.8959,-.5612;-2.5785,-.3287,.9625;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5767,.4727,-.3716;.0854,-.1835,.1136;2.1022,-.2948,.2613;.264,2.0353,.321;.0394,-1.7188,.2369;-2.1635,-.1373,.0287;2.3314,-.0947,1.3243;2.5174,-1.2738,-.008;-2.5966,.6946,-.3765;.2519,-.9065,-1.2051;-.2154,2.4626,1.1177;1.2496,2.2989,.4103;-.0819,2.519,-.5109;-2.5123,-.9219,-.5255;-2.5734,-.2558,.9582;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5487,.4811,-.4199;.0856,-.1807,.1037;2.1035,-.2821,.2386;.2614,2.026,.3521;.0355,-1.7125,.2588;-2.1609,-.1228,.0087;2.3548,-.0635,1.2918;2.5233,-1.2608,-.0245;-2.5865,.6893,-.4424;.2581,-1.0046,-1.156;-.2351,2.4415,1.1445;1.2463,2.288,.4643;-.0699,2.5188,-.4807;-2.5147,-.9312,-.5058;-2.5752,-.1905,.9413;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5628,.4824,-.4509;.0893,-.166,.0835;2.1103,-.2666,.2191;.2577,2.0167,.3728;.0369,-1.7008,.2776;-2.16,-.1118,-.0086;2.3728,-.0316,1.2662;2.5251,-1.2516,-.028;-2.5765,.6933,-.4802;.2335,-1.1022,-1.1081;-.2391,2.4112,1.176;1.2381,2.2802,.4864;-.0778,2.5273,-.4478;-2.5146,-.9324,-.5048;-2.5838,-.152,.9212;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.577,.4735,-.4689;.0927,-.1545,.0738;2.1169,-.2597,.2129;.2494,2.0087,.3746;.039,-1.6923,.2944;-2.1578,-.1013,-.0137;2.3917,-.0104,1.2536;2.5238,-1.2517,-.0191;-2.5676,.7265,-.4507;.2281,-1.1586,-1.0703;-.2421,2.392,1.1865;1.2255,2.2772,.4787;-.0977,2.5251,-.4377;-2.5104,-.8993,-.5479;-2.5936,-.1794,.9082;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.6124,.4706,-.4669;.1,-.1413,.0606;2.122,-.2506,.2077;.2519,2.0078,.3713;.0502,-1.6802,.3088;-2.1626,-.1019,-.023;2.3864,.0026,1.251;2.5211,-1.249,-.0104;-2.5715,.745,-.4222;.1921,-1.2027,-1.0365;-.2166,2.3743,1.204;1.2272,2.2835,.4484;-.1232,2.5326,-.4226;-2.5146,-.8781,-.5903;-2.6001,-.2164,.8945;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5648,.4675,-.479;.0945,-.1611,.0749;2.1085,-.2601,.214;.2568,2.0246,.3743;.0477,-1.6683,.3153;-2.1569,-.1109,-.0256;2.3836,-.0027,1.2512;2.5157,-1.254,-.0106;-2.5682,.7343,-.4294;.2052,-1.1938,-1.0402;-.2023,2.3935,1.2095;1.2513,2.2967,.4447;-.1265,2.5437,-.4188;-2.5028,-.8794,-.5969;-2.5965,-.2341,.8909;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5834,.4763,-.4696;.089,-.1501,.0704;2.111,-.2496,.2144;.2612,2.0193,.3725;.0385,-1.6706,.3282;-2.1521,-.1092,-.0361;2.3764,.0078,1.2556;2.5182,-1.2444,-.0067;-2.5665,.7409,-.4236;.1671,-1.2223,-1.026;-.1604,2.378,1.2331;1.2485,2.2935,.4016;-.1563,2.5477,-.3974;-2.4959,-.8739,-.6208;-2.5873,-.2475,.879;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5738,.4774,-.4713;.089,-.1505,.071;2.11,-.2496,.2166;.2683,2.0257,.3738;.0364,-1.6735,.3358;-2.1581,-.1109,-.044;2.3803,.0106,1.2559;2.5196,-1.243,-.0057;-2.5759,.74,-.4252;.1692,-1.236,-1.0114;-.1292,2.3796,1.2485;1.2523,2.2989,.3773;-.1705,2.5598,-.3806;-2.497,-.8737,-.6355;-2.5934,-.2588,.8692;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5683,.4802,-.4723;.0869,-.1472,.0701;2.1089,-.2467,.2188;.2744,2.0289,.3742;.0327,-1.6701,.3467;-2.1613,-.1118,-.0553;2.3817,.017,1.2565;2.5198,-1.2396,-.0028;-2.5839,.7411,-.4262;.1621,-1.2587,-.9896;-.0864,2.3726,1.2692;1.2571,2.3021,.3406;-.1957,2.5719,-.3546;-2.4939,-.87,-.6566;-2.596,-.2737,.8557;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5644,.4836,-.4724;.0849,-.1436,.0693;2.1075,-.2433,.2205;.2793,2.0305,.3752;.0295,-1.6661,.3551;-2.1634,-.1123,-.0663;2.382,.0228,1.2571;2.5194,-1.2359,-.0007;-2.5903,.7403,-.4331;.1545,-1.2786,-.969;-.0442,2.3633,1.2886;1.2599,2.304,.3048;-.2206,2.5822,-.3267;-2.4905,-.8697,-.6717;-2.5975,-.2811,.8436;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5607,.4876,-.4726;.083,-.1402,.0685;2.1061,-.2397,.2216;.2832,2.0307,.3775;.0266,-1.6627,.3608;-2.1649,-.1123,-.0771;2.3821,.028,1.2573;2.5189,-1.2318,.0003;-2.5949,.7365,-.4489;.1475,-1.2958,-.9506;-.004,2.3523,1.3072;1.2606,2.3049,.2724;-.2441,2.591,-.2969;-2.4876,-.8746,-.6787;-2.5986,-.2779,.8336;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.557,.4924,-.4733;.0814,-.1374,.0674;2.1049,-.236,.2217;.2862,2.0298,.3818;.0242,-1.6603,.363;-2.1659,-.1119,-.0875;2.3821,.0324,1.2568;2.5189,-1.2274,-.0006;-2.5973,.7286,-.4761;.1414,-1.3099,-.9355;.0319,2.3399,1.3249;1.2598,2.305,.2462;-.2647,2.5982,-.2665;-2.4857,-.8866,-.6743;-2.5994,-.2607,.8261;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5532,.498,-.4747;.0802,-.1355,.0654;2.1041,-.2325,.22;.288,2.0276,.389;.0226,-1.6594,.3606;-2.1661,-.1109,-.0967;2.382,.0352,1.255;2.5197,-1.2227,-.0047;-2.5967,.7138,-.5186;.1366,-1.3202,-.9257;.0582,2.3266,1.342;1.258,2.3045,.2319;-.2797,2.6032,-.238;-2.4857,-.908,-.6528;-2.5995,-.2236,.822;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5497,.5044,-.4777;.0801,-.1349,.0617;2.1042,-.2301,.2149;.2879,2.0239,.3999;.0227,-1.6603,.3515;-2.1654,-.1094,-.1029;2.3823,.0345,1.2507;2.5217,-1.2184,-.0142;-2.5918,.6876,-.5787;.1343,-1.324,-.9257;.0622,2.3144,1.3565;1.257,2.303,.2414;-.2829,2.6049,-.2192;-2.4887,-.9398,-.6053;-2.5984,-.1596,.8215;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5468,.509,-.4833;.0813,-.1357,.0571;2.1055,-.2295,.2076;.2857,2.0196,.4122;.025,-1.6629,.3377;-2.1647,-.1072,-.1041;2.3845,.0313,1.244;2.5246,-1.216,-.0264;-2.5852,.6542,-.64;.1369,-1.3215,-.9342;.0404,2.3061,1.3651;1.2578,2.3001,.2746;-.2727,2.6034,-.2156;-2.4936,-.9711,-.5418;-2.5974,-.0839,.8215;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5444,.5126,-.4902;.0828,-.1365,.0526;2.1073,-.2292,.1998;.2828,2.0152,.4243;.0285,-1.6658,.3225;-2.1645,-.1045,-.1036;2.3878,.0286,1.2364;2.5274,-1.2143,-.0384;-2.5791,.6173,-.6958;.1407,-1.3179,-.9436;.0114,2.2989,1.3708;1.259,2.2958,.3142;-.258,2.6016,-.2164;-2.4983,-.9967,-.4755;-2.5974,-.0092,.8173;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5429,.5167,-.4962;.0841,-.1368,.0486;2.1089,-.2287,.1921;.2799,2.0108,.4359;.0325,-1.6686,.3064;-2.1642,-.1018,-.1024;2.3909,.0252,1.2291;2.5297,-1.2123,-.051;-2.5734,.5765,-.7475;.1433,-1.3141,-.9525;-.0181,2.2922,1.375;1.2599,2.2905,.3542;-.2419,2.6001,-.2178;-2.5018,-1.0176,-.4077;-2.5979,.064,.8081;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.542,.5203,-.5013;.0855,-.137,.0457;2.1106,-.2286,.1848;.2765,2.0065,.4464;.038,-1.6718,.2879;-2.1641,-.0989,-.0992;2.3944,.0207,1.2224;2.5315,-1.2107,-.0636;-2.568,.5336,-.7925;.1473,-1.3082,-.9628;-.0512,2.2869,1.3757;1.26,2.2841,.3963;-.2233,2.598,-.2223;-2.5048,-1.0328,-.3389;-2.5996,.134,.7957;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5416,.5126,-.5064;.0883,-.1383,.051;2.1142,-.2336,.185;.2654,2.0005,.4464;.0566,-1.6782,.2592;-2.1651,-.0901,-.0879;2.4056,.0165,1.2198;2.5313,-1.2172,-.0638;-2.5615,.5221,-.804;.1723,-1.2964,-.9711;-.0879,2.2815,1.3657;1.2519,2.2787,.4212;-.2189,2.5907,-.2344;-2.5102,-1.0258,-.3008;-2.6088,.1729,.7945;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5476,.5163,-.5007;.0879,-.1376,.05;2.1127,-.2313,.1847;.2642,1.9992,.4463;.0529,-1.677,.2624;-2.1595,-.09,-.0893;2.4004,.013,1.2221;2.5292,-1.2146,-.0667;-2.5525,.5221,-.8073;.1619,-1.3,-.9685;-.0757,2.2777,1.3715;1.2488,2.2816,.4067;-.2318,2.5881,-.2271;-2.507,-1.0263,-.3018;-2.6042,.1749,.7921;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5524,.5081,-.5003;.0887,-.1385,.055;2.1119,-.2293,.1924;.2623,1.9973,.4354;.0527,-1.6781,.2729;-2.1559,-.0883,-.0897;2.3988,.026,1.2274;2.5268,-1.2168,-.0457;-2.5451,.5731,-.7652;.1581,-1.3077,-.9567;-.0399,2.2727,1.3745;1.2416,2.2872,.3553;-.2651,2.5824,-.217;-2.507,-1.0057,-.3696;-2.6057,.1138,.8056;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.553,.5145,-.5016;.0898,-.1382,.0523;2.113,-.2289,.1851;.2602,1.9942,.4457;.0562,-1.6804,.2563;-2.1554,-.0866,-.0866;2.4,.0175,1.2223;2.5279,-1.2142,-.0618;-2.54,.5263,-.8089;.1587,-1.3007,-.9676;-.0707,2.2696,1.375;1.2423,2.2819,.3965;-.245,2.5809,-.2225;-2.5089,-1.0213,-.3005;-2.6063,.1814,.7908;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5529,.5088,-.5007;.0891,-.1376,.0548;2.112,-.2284,.192;.2611,1.9958,.4362;.0533,-1.6785,.271;-2.1552,-.0864,-.0914;2.3994,.0266,1.2269;2.5265,-1.2161,-.0464;-2.5429,.5709,-.7718;.1586,-1.3128,-.9514;-.0337,2.2673,1.3788;1.2393,2.2876,.3495;-.2725,2.5826,-.2096;-2.5068,-1.0059,-.3656;-2.6063,.1221,.8021;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5529,.5157,-.4972;.0908,-.1382,.0547;2.1135,-.2293,.1876;.2594,1.9958,.4387;.0535,-1.6804,.267;-2.1551,-.0857,-.0873;2.4014,.014,1.2253;2.5284,-1.2141,-.0619;-2.5395,.5573,-.7833;.1637,-1.3119,-.9536;-.0591,2.2717,1.3724;1.239,2.2864,.3761;-.2566,2.5803,-.2235;-2.5105,-1.0096,-.341;-2.607,.144,.8003;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5526,.5094,-.497;.0903,-.1382,.0581;2.1128,-.2291,.1946;.2604,1.9976,.4282;.0503,-1.6796,.2809;-2.1554,-.0855,-.0901;2.4008,.0238,1.2299;2.5274,-1.2163,-.0456;-2.5433,.6034,-.7384;.1649,-1.3219,-.9393;-.0279,2.272,1.3722;1.2364,2.2911,.3341;-.2788,2.5807,-.2163;-2.5081,-.9903,-.4087;-2.6077,.0789,.8119;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5519,.5174,-.4978;.0913,-.1386,.0549;2.114,-.2285,.1869;.259,1.9948,.4393;.0526,-1.6817,.267;-2.155,-.0848,-.0872;2.4028,.0143,1.2245;2.5295,-1.2128,-.0636;-2.5371,.5581,-.7846;.1645,-1.3155,-.9503;-.0598,2.2706,1.3729;1.2383,2.286,.3771;-.2569,2.5788,-.2234;-2.512,-1.0083,-.3407;-2.6084,.1462,.7993;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5516,.5111,-.4973;.0905,-.1382,.0583;2.113,-.2282,.1942;.2603,1.9965,.4292;.0491,-1.6808,.2794;-2.1552,-.0845,-.0908;2.4018,.024,1.2295;2.528,-1.215,-.047;-2.5413,.601,-.7439;.1655,-1.325,-.9362;-.0247,2.2694,1.3748;1.2354,2.2912,.3322;-.2818,2.5801,-.2126;-2.5086,-.9908,-.4048;-2.6088,.0853,.8094;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5509,.5194,-.499;.0917,-.1381,.0542;2.1143,-.227,.1859;.2584,1.9932,.441;.052,-1.6823,.2663;-2.1544,-.0832,-.089;2.4043,.0153,1.2232;2.5301,-1.211,-.0655;-2.5342,.5548,-.7922;.1643,-1.3223,-.9441;-.0553,2.2658,1.3773;1.2367,2.2858,.3744;-.2619,2.5787,-.217;-2.5127,-1.0083,-.336;-2.6094,.1551,.7948;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5499,.5122,-.5;.0909,-.1379,.0576;2.1132,-.2266,.1929;.2598,1.9946,.433;.0475,-1.6821,.2756;-2.1545,-.0828,-.0933;2.4033,.0267,1.2275;2.5285,-1.2134,-.0477;-2.5374,.5908,-.7605;.1652,-1.33,-.9321;-.0174,2.2629,1.3822;1.2333,2.2915,.3293;-.2885,2.5799,-.2018;-2.5089,-.9946,-.3908;-2.6102,.1046,.8024;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5485,.5227,-.5022;.0924,-.1372,.0524;2.1146,-.2243,.1837;.2575,1.9903,.4452;.0505,-1.6834,.2634;-2.1533,-.0803,-.0925;2.4071,.018,1.2202;2.531,-1.2078,-.0687;-2.5291,.5442,-.8101;.163,-1.3338,-.9338;-.0479,2.2565,1.3863;1.2343,2.2853,.3719;-.2698,2.5789,-.2045;-2.5133,-1.0098,-.3217;-2.6109,.1767,.7847;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5504,.5227,-.5095;.0932,-.1379,.0489;2.1163,-.2242,.1768;.2556,1.9882,.4539;.0544,-1.6847,.252;-2.1529,-.08,-.0883;2.4084,.0189,1.2133;2.533,-1.2078,-.0747;-2.5255,.5149,-.8319;.161,-1.3283,-.9447;-.0841,2.2586,1.3816;1.2365,2.2798,.4149;-.2453,2.5759,-.2172;-2.5164,-1.0165,-.2774;-2.6099,.2164,.7766;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5476,.5323,-.5131;.0945,-.1345,.0453;2.1175,-.2185,.1713;.253,1.9814,.4642;.0536,-1.6869,.2416;-2.1506,-.0731,-.0963;2.4145,.0194,1.2077;2.5346,-1.2003,-.0869;-2.5135,.4817,-.8809;.1587,-1.353,-.9209;-.0669,2.2358,1.4043;1.2306,2.2782,.4084;-.266,2.5776,-.1867;-2.5182,-1.0222,-.2329;-2.6144,.2778,.7494;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5459,.5428,-.5168;.0958,-.1304,.0396;2.118,-.2115,.165;.2509,1.9746,.4746;.0491,-1.6882,.2339;-2.1473,-.0659,-.106;2.4184,.0215,1.2017;2.5358,-1.1917,-.0989;-2.5011,.4453,-.9238;.1526,-1.3811,-.8935;-.0445,2.2112,1.4277;1.224,2.278,.3989;-.2883,2.5794,-.1521;-2.5185,-1.0221,-.191;-2.6162,.334,.7149;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5436,.5536,-.518;.0971,-.126,.0352;2.1186,-.2041,.1611;.2486,1.9672,.4826;.045,-1.6905,.2252;-2.1444,-.0577,-.1166;2.4227,.0237,1.1975;2.5373,-1.1824,-.1087;-2.4887,.4157,-.9615;.1478,-1.4115,-.8602;-.0103,2.184,1.4516;1.215,2.279,.3758;-.319,2.5802,-.1113;-2.5192,-1.0175,-.1589;-2.6194,.3823,.6806;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.571,.5458,-.5205;.0996,-.1247,.0013;2.1195,-.1895,.1521;.2371,1.9622,.4954;.0597,-1.6715,.2153;-2.1396,-.0479,-.1192;2.4156,.0435,1.1778;2.5395,-1.1648,-.0962;-2.4814,.4256,-.9642;.1303,-1.5115,-.8515;-.0233,2.1753,1.44;1.1941,2.2725,.3915;-.3139,2.5776,-.0764;-2.5222,-1.0094,-.151;-2.611,.4129,.68;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5701,.5563,-.5272;.1015,-.1205,-.0038;2.1208,-.1815,.1465;.2342,1.9527,.5052;.0551,-1.6772,.2022;-2.1363,-.0384,-.1286;2.4206,.05,1.1732;2.541,-1.1571,-.1052;-2.4677,.3912,-1.0007;.1254,-1.5381,-.8179;.0025,2.1465,1.4631;1.185,2.2727,.3776;-.3402,2.5743,-.0386;-2.5239,-1.0004,-.1125;-2.6135,.4654,.641;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5772,.5727,-.5197;.107,-.1142,-.0092;2.1247,-.1762,.1389;.2328,1.9443,.5084;.0568,-1.6866,.1967;-2.1343,-.0293,-.1312;2.4223,.0356,1.1719;2.5441,-1.1494,-.1302;-2.4534,.3577,-1.0241;.1221,-1.5545,-.7892;.0063,2.1209,1.4972;1.1902,2.2763,.3707;-.3733,2.5727,-.0359;-2.5304,-.9832,-.0725;-2.6174,.5092,.6028;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5579,.5771,-.5325;.1028,-.1119,.008;2.123,-.1724,.1471;.2379,1.9369,.5025;.0479,-1.7005,.1994;-2.1371,-.0266,-.1423;2.4323,.0562,1.1803;2.5421,-1.1512,-.1185;-2.4512,.3707,-1.035;.1225,-1.5368,-.7555;.0756,2.0929,1.505;1.1796,2.2798,.3195;-.3995,2.5693,.0061;-2.5311,-.9803,-.1034;-2.6279,.4928,.5937;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5601,.5804,-.5338;.1021,-.1108,.0073;2.1246,-.1763,.1416;.2383,1.9387,.5043;.0539,-1.7036,.1891;-2.1396,-.0294,-.1319;2.4333,.0447,1.1795;2.5418,-1.1552,-.1331;-2.4535,.3421,-1.0328;.1313,-1.5154,-.7756;.0142,2.1035,1.4933;1.1931,2.2758,.3786;-.3612,2.5689,-.0383;-2.5372,-.9798,-.0636;-2.6265,.5123,.59;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5551,.5964,-.5199;.1016,-.107,.0093;2.1255,-.1752,.1394;.2413,1.9378,.5019;.0646,-1.7149,.1711;-2.1459,-.029,-.1233;2.4352,.0217,1.1795;2.5432,-1.1459,-.1601;-2.4585,.3138,-1.036;.1414,-1.5067,-.7693;-.0272,2.103,1.4783;1.2038,2.2695,.4201;-.3287,2.5689,-.07;-2.545,-.9728,-.026;-2.6316,.5362,.5793;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5503,.5857,-.5658;.1004,-.1067,.0113;2.1254,-.1703,.1297;.2446,1.934,.5183;.0741,-1.7242,.1607;-2.1516,-.0274,-.1212;2.448,.0627,1.1674;2.5375,-1.1545,-.1462;-2.4644,.2878,-1.0468;.1423,-1.5127,-.7723;-.0704,2.1022,1.48;1.2141,2.2515,.4815;-.2914,2.5717,-.0805;-2.542,-.9632,-.0002;-2.6421,.5595,.5585;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5547,.5941,-.5539;.0999,-.1016,.0072;2.1247,-.1683,.1275;.2464,1.9336,.5207;.0798,-1.724,.1366;-2.1545,-.0277,-.1139;2.4408,.0491,1.1677;2.5374,-1.1483,-.159;-2.4699,.2449,-1.0497;.1447,-1.5067,-.7891;-.1054,2.1066,1.4683;1.2205,2.243,.5196;-.2604,2.5714,-.1011;-2.5456,-.9603,.0541;-2.6384,.5901,.5395;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5556,.5985,-.5272;.0968,-.0995,.012;2.1229,-.1667,.1318;.2497,1.9375,.5142;.0856,-1.7251,.1233;-2.1571,-.0361,-.1067;2.429,.0305,1.1689;2.5407,-1.1354,-.1645;-2.4792,.2413,-1.0353;.1434,-1.4973,-.8092;-.121,2.1231,1.4518;1.2274,2.2341,.5286;-.2367,2.5706,-.1259;-2.5496,-.9643,.0593;-2.6327,.5847,.5533;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5595,.5918,-.5458;.0969,-.0971,.0099;2.1234,-.1645,.1278;.2477,1.9348,.5237;.0888,-1.7257,.0953;-2.1567,-.0339,-.1019;2.4304,.0491,1.1657;2.5385,-1.1413,-.1534;-2.4776,.213,-1.0395;.1446,-1.499,-.8202;-.1481,2.1252,1.4492;1.2279,2.2256,.5631;-.2174,2.567,-.1325;-2.553,-.9575,.0962;-2.6302,.6085,.5369;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5567,.5891,-.5576;.0963,-.0961,.0121;2.1229,-.1625,.1257;.2505,1.9341,.5318;.0846,-1.7252,.0894;-2.1574,-.0361,-.1027;2.4327,.0612,1.1619;2.5373,-1.1425,-.1476;-2.4805,.189,-1.0477;.137,-1.4925,-.8287;-.1542,2.1289,1.4521;1.2328,2.2205,.5811;-.2036,2.5663,-.1321;-2.5503,-.9557,.1154;-2.6301,.6175,.5212;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5538,.5804,-.5707;.0962,-.0976,.0162;2.1235,-.1616,.1265;.2499,1.9323,.536;.083,-1.7268,.0836;-2.1555,-.0381,-.1052;2.4364,.0792,1.1589;2.5378,-1.1459,-.1319;-2.477,.1905,-1.0488;.1329,-1.4904,-.8314;-.1472,2.1291,1.4589;1.2323,2.2188,.5775;-.2091,2.5632,-.1265;-2.5542,-.9538,.1101;-2.6279,.6166,.5212;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5522,.5817,-.5721;.0961,-.0968,.0161;2.1237,-.1605,.1247;.2502,1.931,.5406;.0824,-1.7269,.0756;-2.1553,-.039,-.1047;2.4373,.0798,1.156;2.5384,-1.1439,-.1346;-2.4773,.1668,-1.0532;.1302,-1.4865,-.8375;-.1584,2.1311,1.4578;1.2335,2.2142,.5948;-.1973,2.5619,-.1294;-2.555,-.9485,.1341;-2.626,.6315,.5062;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5496,.5821,-.5761;.0964,-.0959,.0146;2.1242,-.1595,.1214;.2496,1.9285,.5492;.084,-1.7261,.0625;-2.1547,-.0399,-.1045;2.4393,.0814,1.1507;2.5386,-1.1426,-.1387;-2.4794,.1233,-1.0602;.1295,-1.4784,-.849;-.1781,2.1335,1.4564;1.2335,2.2058,.6247;-.1787,2.561,-.1321;-2.5576,-.9356,.1783;-2.6212,.6585,.4771;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5471,.5856,-.5817;.0966,-.0946,.0117;2.1243,-.1573,.1154;.2498,1.925,.5603;.0849,-1.7256,.0505;-2.1547,-.04,-.1047;2.4414,.0823,1.144;2.5385,-1.1395,-.1476;-2.4805,.0667,-1.0678;.1269,-1.4724,-.8593;-.2016,2.1336,1.4553;1.2333,2.1957,.663;-.1546,2.5603,-.1326;-2.5574,-.917,.2334;-2.6191,.693,.4347;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5458,.5857,-.5897;.0971,-.094,.0079;2.1248,-.1563,.1091;.2476,1.921,.5719;.0893,-1.7245,.0389;-2.1536,-.039,-.1056;2.4439,.0842,1.1366;2.5381,-1.1388,-.1542;-2.483,.0101,-1.0725;.1293,-1.4663,-.8698;-.2239,2.1317,1.4561;1.2293,2.1861,.6981;-.1365,2.5603,-.1293;-2.5597,-.8912,.2878;-2.6137,.7271,.3893;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5439,.5874,-.5983;.0973,-.0932,.0045;2.1247,-.1544,.1023;.2468,1.9172,.5836;.0922,-1.7238,.0284;-2.1536,-.038,-.1067;2.4457,.0869,1.1295;2.5379,-1.1371,-.1608;-2.4853,-.0479,-1.0739;.1298,-1.4615,-.8797;-.2438,2.1284,1.457;1.2269,2.1758,.733;-.1168,2.561,-.1246;-2.5593,-.8638,.3405;-2.6116,.7589,.3396;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5431,.5867,-.6093;.0977,-.0934,.0006;2.1251,-.1533,.0948;.2439,1.9128,.5956;.0976,-1.7233,.0199;-2.1526,-.0351,-.1084;2.4478,.0904,1.1217;2.5387,-1.1368,-.1652;-2.4875,-.1051,-1.0725;.1349,-1.4587,-.8879;-.259,2.1194,1.4631;1.2217,2.1677,.7605;-.1075,2.5618,-.114;-2.562,-.8284,.3905;-2.6071,.7913,.2852;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5413,.5874,-.6148;.0976,-.0929,-.001;2.1248,-.152,.0911;.2439,1.9105,.6028;.0985,-1.7229,.0121;-2.1531,-.0343,-.1089;2.448,.0931,1.1177;2.5395,-1.1357,-.1669;-2.4886,-.142,-1.0691;.1362,-1.4553,-.8949;-.2669,2.1153,1.4658;1.2211,2.1616,.7778;-.0989,2.5624,-.1087;-2.5623,-.8075,.4212;-2.6063,.8082,.2503;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5407,.586,-.618;.0976,-.0933,-.0013;2.1251,-.1519,.0898;.2432,1.9095,.606;.0985,-1.723,.0098;-2.1529,-.0332,-.11;2.4478,.0954,1.1162;2.541,-1.1359,-.1647;-2.4874,-.1582,-1.0685;.1389,-1.4545,-.897;-.2607,2.1077,1.4743;1.2213,2.1626,.774;-.1078,2.5628,-.1;-2.5659,-.7955,.4324;-2.6045,.8176,.2314;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5397,.584,-.6205;.0976,-.0931,-.0011;2.1252,-.1518,.0897;.2434,1.9087,.609;.0963,-1.7227,.0076;-2.1529,-.0326,-.1121;2.4476,.0989,1.1151;2.5417,-1.1363,-.1613;-2.4848,-.1738,-1.0691;.1398,-1.4531,-.8986;-.2488,2.0996,1.4857;1.223,2.165,.7645;-.1208,2.5634,-.0887;-2.5688,-.7853,.4417;-2.6033,.8251,.2124;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.539,.5814,-.6219;.0975,-.0934,-.0007;2.1252,-.152,.091;.2437,1.9083,.61;.0943,-1.7227,.0074;-2.1529,-.0325,-.1137;2.4477,.1028,1.1151;2.5416,-1.1372,-.157;-2.4819,-.1775,-1.0712;.1407,-1.4526,-.8988;-.2359,2.094,1.4948;1.2246,2.1685,.7516;-.1343,2.5637,-.0796;-2.5717,-.7822,.442;-2.6028,.8275,.2054;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5391,.5799,-.6227;.0974,-.0932,-.0008;2.1252,-.1521,.0916;.2439,1.9081,.6114;.0927,-1.7224,.0066;-2.153,-.0325,-.1152;2.448,.105,1.1148;2.5408,-1.1378,-.1553;-2.48,-.1845,-1.0722;.1409,-1.4519,-.8994;-.2281,2.0904,1.5011;1.2254,2.1705,.7447;-.1421,2.5644,-.0726;-2.5728,-.7779,.4458;-2.6027,.83,.1966;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5393,.579,-.6232;.0973,-.093,-.001;2.1251,-.1522,.0918;.2441,1.908,.6125;.0919,-1.7222,.0053;-2.1532,-.0328,-.1155;2.4487,.1058,1.1146;2.54,-1.1384,-.155;-2.4789,-.1902,-1.0722;.1417,-1.451,-.9006;-.2257,2.0895,1.5037;1.2257,2.1713,.7431;-.1445,2.5652,-.0693;-2.5735,-.7746,.4498;-2.6031,.8316,.1905;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5401,.5793,-.6229;.0972,-.0924,-.0015;2.125,-.1524,.0913;.2442,1.908,.6142;.0913,-1.7217,.0028;-2.1535,-.0333,-.1156;2.4493,.1045,1.1141;2.5391,-1.1385,-.1571;-2.4786,-.2013,-1.0706;.1422,-1.4493,-.9027;-.2269,2.0895,1.5048;1.2255,2.1711,.7464;-.1429,2.5665,-.0674;-2.5735,-.7685,.4583;-2.6038,.8345,.1802;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5409,.5807,-.6219;.0971,-.0918,-.002;2.125,-.1525,.0905;.2443,1.9083,.6156;.0908,-1.7212,-.0003;-2.1537,-.0338,-.115;2.4499,.1017,1.1139;2.5386,-1.1383,-.16;-2.479,-.2131,-1.0679;.1429,-1.4474,-.9053;-.2305,2.0903,1.5041;1.2252,2.1702,.7523;-.1387,2.5677,-.0675;-2.5732,-.7622,.4676;-2.6045,.8372,.1703;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5416,.5827,-.6201;.097,-.0911,-.0026;2.125,-.1525,.0898;.2444,1.9086,.6167;.0902,-1.7206,-.0032;-2.1538,-.0343,-.1146;2.45,.0982,1.1141;2.5385,-1.1378,-.1632;-2.48,-.2245,-1.0651;.1431,-1.4455,-.9077;-.2335,2.0908,1.5035;1.2249,2.1694,.7574;-.135,2.5687,-.0677;-2.5728,-.7561,.4765;-2.6051,.8398,.1606;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5421,.5845,-.6181;.097,-.0907,-.003;2.125,-.1525,.0895;.2446,1.9089,.617;.0898,-1.7203,-.0051;-2.1538,-.0345,-.1143;2.4498,.0953,1.1147;2.5387,-1.1372,-.1653;-2.4808,-.2314,-1.0631;.1431,-1.4443,-.9092;-.2348,2.0908,1.503;1.225,2.169,.7597;-.1332,2.5692,-.0681;-2.5725,-.7523,.4818;-2.6053,.8414,.155;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5425,.5863,-.616;.0971,-.0905,-.0036;2.1251,-.1524,.0896;.2447,1.9089,.6172;.0894,-1.72,-.0067;-2.1536,-.0345,-.1144;2.4492,.0928,1.1156;2.539,-1.1365,-.1671;-2.4818,-.2376,-1.0615;.143,-1.4435,-.9106;-.2343,2.09,1.5035;1.2252,2.169,.7597;-.1335,2.5694,-.0675;-2.5721,-.7485,.4866;-2.6051,.8431,.1494;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.543,.5886,-.613;.0973,-.0904,-.0042;2.1252,-.1523,.09;.2448,1.9088,.6172;.0891,-1.72,-.0082;-2.1534,-.0343,-.1146;2.4484,.0899,1.117;2.5393,-1.1356,-.1692;-2.4828,-.2439,-1.06;.1428,-1.4429,-.9119;-.2327,2.0884,1.5047;1.2254,2.1692,.758;-.1354,2.5693,-.0662;-2.5718,-.7441,.4916;-2.6046,.8452,.1434;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5435,.5912,-.6096;.0975,-.0904,-.005;2.1254,-.1522,.0905;.2448,1.9084,.6174;.089,-1.72,-.01;-2.1532,-.034,-.115;2.4474,.0866,1.1187;2.5397,-1.1345,-.1721;-2.4838,-.2517,-1.0581;.1428,-1.4425,-.9135;-.2306,2.0865,1.5063;1.2256,2.1695,.7558;-.138,2.5691,-.0644;-2.5715,-.7381,.4979;-2.6037,.848,.1356;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5439,.594,-.6063;.0977,-.0907,-.0057;2.1255,-.1521,.0909;.2445,1.9078,.6175;.0892,-1.7203,-.0113;-2.1531,-.0337,-.1152;2.4466,.0831,1.1202;2.5402,-1.1333,-.1756;-2.4845,-.2582,-1.0564;.143,-1.4424,-.9147;-.2298,2.0852,1.5072;1.2253,2.1696,.7545;-.1398,2.5687,-.0632;-2.5714,-.7325,.5036;-2.6025,.8507,.1289;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.544,.5964,-.6038;.0978,-.091,-.006;2.1255,-.1521,.0908;.2442,1.9073,.6178;.0897,-1.7206,-.0123;-2.1531,-.0334,-.115;2.4461,.08,1.121;2.5406,-1.1322,-.1791;-2.4849,-.2638,-1.0547;.1433,-1.4423,-.9157;-.2308,2.0849,1.5071;1.2248,2.1693,.7554;-.1395,2.5684,-.0632;-2.5714,-.7278,.5087;-2.6015,.853,.1233;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5439,.5982,-.6022;.0978,-.0912,-.006;2.1255,-.1521,.0906;.2439,1.9071,.618;.0902,-1.7208,-.0126;-2.1532,-.0334,-.1147;2.4461,.0775,1.1214;2.541,-1.1314,-.1818;-2.4849,-.2666,-1.0536;.1434,-1.4424,-.9159;-.2327,2.0855,1.5062;1.2243,2.1688,.7573;-.1381,2.5681,-.0641;-2.5716,-.7255,.5114;-2.6009,.8542,.1206;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5437,.5995,-.6012;.0977,-.0913,-.0059;2.1255,-.1521,.0902;.2437,1.907,.6182;.0905,-1.7209,-.0129;-2.1532,-.0335,-.1144;2.4462,.0757,1.1214;2.5412,-1.1308,-.1839;-2.4849,-.269,-1.0527;.1434,-1.4422,-.9161;-.2345,2.0862,1.5054;1.2241,2.1683,.7595;-.1363,2.5681,-.0649;-2.5718,-.7239,.5134;-2.6005,.8549,.1185;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 -273.084344374770 -273.084456036163 -273.084601549820 -273.084682591718 -273.084744909517 -273.084806447326 -273.084853857282 -273.084880007836 -273.084911838599 -273.084956882364 -273.085031771934 -273.085111965312 -273.085388452948 -273.086036695642 -273.086371064701 -273.086612969911 -273.086475884949 -273.086859857641 -273.086972074447 -273.087119169676 -273.087260124359 -273.087394435425 -273.087520179226 -273.087633769537 -273.087720978509 -273.087787321485 -273.087865150768 -273.087947029810 -273.088026032394 -273.088136032747 -273.088200829817 -273.088247554477 -273.088280836387 -273.088335735442 -273.088355228300 -273.088380189632 -273.088401717688 -273.088428969347 -273.088502705867 -273.088523218612 -273.088688674045 -273.088707593684 -273.089121987959 -273.089614874563 -273.090154600676 -273.088602932981 -273.089256376348 -273.090675412469 -273.091510778657 -273.091651313342 -273.091829574324 -273.091878179268 -273.092020021904 -273.092124224883 -273.092209258199 -273.092233614011 -273.092254926876 -273.092264313685 -273.092279241351 -273.092290848064 -273.092306418853 -273.092316876933 -273.092326833949 -273.092330054827 -273.092334046267 -273.092337056951 -273.092339000985 -273.092340192068 -273.092341180957 -273.092342021867 -273.092342767329 -273.092343322766 -273.092343723638 -273.092344096751 -273.092344544115 -273.092345016012 -273.092345405374 -273.092345662432 -273.092345809482 -273.092345872862 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 H Pt C N H N H H H H H H H H H 0.051449 0.061651 -0.097204 0.030733 -0.009202 0.044655 0.071458 0.066089 0.107572 0.088505 0.111205 0.116202 0.117048 0.121548 0.118291 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 H Pt C N H N H H H H H H H H H 0.9120 17.7294 6.2849 7.2682 0.9867 7.2216 0.8813 0.8774 0.8308 0.9168 0.8252 0.8198 0.8171 0.8128 0.8161 1.0000 18.0000 6.0000 7.0000 1.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0880 0.2706 -0.2849 -0.2682 0.0133 -0.2216 0.1187 0.1226 0.1692 0.0832 0.1748 0.1802 0.1829 0.1872 0.1839 0.9662 3.4597 3.9664 3.2947 1.0388 3.3620 0.9663 0.9621 0.9721 1.0600 0.9728 0.9764 0.9656 0.9643 0.9657 0.9662 3.4597 3.9664 3.2947 1.0388 3.3620 0.9663 0.9621 0.9721 1.0600 0.9728 0.9764 0.9656 0.9643 0.9657 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9416 0.8863 0.3557 0.8191 0.4016 0.8969 0.1125 0.9325 0.9532 0.9522 0.9434 0.9491 0.9504 0.9486 0.9474 0 2 1 2 1 3 1 4 1 5 1 9 2 5 2 6 2 7 3 10 3 11 3 12 5 8 5 13 5 14 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 H Pt C N H N H H H H H H H H H 0.088014 0.270568 -0.284868 -0.268219 0.013325 -0.221648 0.118738 0.122648 0.169240 0.083194 0.174828 0.180170 0.182914 0.187190 0.183907 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -397.5467 -397.5299 -282.4716 -113.4878 -65.6204 -65.3375 -65.2378 -29.6871 -29.5991 -22.8136 -19.0245 -18.8752 -18.7825 -18.7070 -17.0495 -16.4681 -16.3937 -15.4347 -15.3433 -13.5929 -13.4166 -12.9430 -12.7591 -12.6027 -6.0519 -4.3558 -3.8607 -2.5726 -1.7271 -1.3889 -1.0096 -0.7987 -0.7617 -0.5495 0.3921 0.6123 0.7094 1.1238 1.9422 2.6649 4.7272 5.1760 5.6171 7.9266 9.4029 9.7615 10.0794 10.9605 11.0642 11.4084 11.8175 12.2749 12.8833 12.8962 13.2894 13.9789 15.2360 15.6813 16.3032 16.7092 17.2640 18.1481 18.4353 19.3036 20.0380 20.7168 21.9872 22.7174 24.6735 26.2878 27.1526 27.3274 28.2377 28.9782 29.5579 30.7313 31.6797 32.0865 34.0045 34.6632 34.9467 35.4722 35.9058 37.4316 38.3384 38.4171 38.4489 42.0718 44.2486 44.8705 45.0002 45.4445 45.8910 46.7107 46.8366 47.4118 47.8516 48.8735 50.4632 51.0432 51.1011 51.9319 52.1026 52.1515 52.3011 53.7492 58.4350 59.9302 62.4528 62.7186 62.8003 63.0377 63.8447 68.6214 70.2998 70.4249 70.4846 70.6644 71.1484 73.3241 73.7570 76.0358 76.6001 85.7567 86.0981 86.3316 86.4811 1382.7719 7686.5034 0.00 0.00 0.00 0.00 0.00 0.00 33.92 72.46 98.42 160.32 167.71 238.66 351.09 397.99 432.58 513.13 590.87 630.83 636.88 670.86 739.95 797.95 838.28 888.16 1159.67 1277.45 1286.02 1321.55 1432.17 1449.40 1617.27 1635.94 1643.98 1644.63 2153.23 2565.68 3035.63 3138.08 3183.98 3468.34 3487.79 3569.93 3581.68 3593.01 3599.48 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.003718 0.056283 0.066450 0.000236 0.001123 -0.003896 -0.000115 -0.000346 0.002215 -0.002002 -0.009662 0.031550 -0.004201 0.001208 -0.033605 -0.000704 -0.003366 0.012263 -0.008998 -0.082833 0.023239 0.004440 0.023087 -0.074200 -0.023313 -0.541661 0.156274 0.008209 0.017737 -0.027867 -0.108013 0.015330 -0.031150 -0.009614 -0.046735 0.151928 0.111542 0.001072 -0.021448 -0.010160 0.375088 0.422423 0.029718 0.149245 -0.513216 0.005683 0.204566 0.220090 -0.000071 -0.000122 0.000405 0.000271 0.001782 -0.004915 0.001787 0.007318 -0.023784 0.013507 -0.000269 0.006692 -0.001406 -0.008201 0.025784 -0.022171 -0.291493 0.066990 0.016234 0.086859 -0.283199 -0.007493 0.130490 -0.007099 -0.014332 -0.002990 0.004182 -0.380667 0.177357 -0.266408 -0.024587 -0.120873 0.392815 0.416064 -0.011361 -0.273403 0.012621 -0.108445 -0.075152 -0.009697 -0.049214 0.166795 -0.027155 -0.309600 -0.396182 0.000005 0.000069 -0.000026 0.001795 0.009164 -0.031024 -0.002316 -0.011795 0.038200 0.001367 0.000413 -0.025268 0.000259 0.001064 -0.004300 0.059019 0.475814 -0.151534 -0.023691 -0.125718 0.409893 0.002943 0.013815 -0.008449 0.001393 0.013905 -0.021051 -0.265453 0.070633 -0.121605 -0.021133 -0.103455 0.335803 0.280695 0.000051 -0.108390 -0.001544 -0.007478 -0.014872 -0.000318 -0.001748 0.005367 0.183645 -0.192679 0.250308 0.002076 0.011843 -0.037834 -0.014332 -0.078582 0.252552 0.001072 0.001712 -0.005348 -0.051421 0.009716 -0.158290 -0.011548 -0.064294 0.204191 -0.213126 0.022577 0.293633 -0.027477 -0.142847 0.461084 -0.180372 -0.042086 0.258422 0.066912 0.079413 -0.129898 0.003291 0.001096 -0.004108 0.001176 0.001136 -0.004998 -0.001008 0.001937 -0.004086 0.156113 -0.120499 0.254457 -0.023127 -0.103919 0.333558 -0.031235 0.115948 0.035697 0.017029 -0.031579 -0.008972 0.017529 0.080828 0.027244 -0.232813 -0.009446 -0.016150 0.096868 -0.028360 -0.003159 0.022705 0.281499 0.089236 -0.033570 0.117689 0.035253 0.108594 0.115296 0.044405 -0.083242 0.359718 0.106877 0.097345 -0.027419 -0.004692 -0.297514 -0.072926 -0.038109 -0.279191 0.139979 0.028830 -0.294286 -0.070611 -0.041409 -0.076144 0.354432 0.103628 0.207239 0.364551 0.129004 -0.126793 0.367366 0.102250 -0.017959 -0.023655 -0.008351 -0.014734 0.289693 0.088674 0.197450 -0.045835 -0.002792 0.015104 -0.035822 -0.018252 0.005619 0.045781 0.014585 -0.127974 0.370459 0.108327 0.215814 0.377087 0.131666 -0.045021 0.084061 0.022892 0.014981 -0.039996 -0.004039 0.283947 0.034260 0.027590 0.256630 -0.235045 -0.058448 0.282334 0.032741 0.026288 -0.042035 0.082777 0.023393 0.102594 0.089127 0.034174 -0.020808 0.035998 0.002255 0.041576 -0.001564 0.001832 0.014550 0.024412 0.008385 0.023672 -0.021988 -0.005426 -0.030631 -0.007918 -0.009024 -0.498942 0.020375 -0.021561 -0.021575 0.031893 0.016189 -0.001752 0.019618 0.006094 -0.477180 0.008596 -0.024611 -0.031746 -0.011150 0.000339 -0.016952 -0.057665 -0.020178 -0.000109 0.053535 0.016958 -0.016300 -0.057417 -0.017489 -0.478977 0.007982 -0.024454 -0.519712 0.010721 -0.025576 0.009555 0.001257 -0.014633 -0.000702 -0.003826 0.012445 0.000949 0.004875 -0.015842 0.001909 0.010301 -0.033669 -0.108285 -0.028482 -0.663211 0.000495 0.003118 -0.010185 -0.007676 0.007345 -0.013761 0.000270 0.002354 -0.007936 0.027916 0.004652 -0.019875 0.175516 0.392367 -0.516907 0.034115 0.179248 -0.050473 0.007404 0.040100 -0.126153 -0.023387 -0.120400 -0.145972 -0.026612 0.008347 -0.021941 0.002316 0.009081 -0.029502 -0.077290 0.020448 -0.002695 -0.000457 -0.038594 -0.011906 -0.019096 -0.013722 -0.005247 0.028707 0.433876 0.135169 0.096677 0.102091 0.151286 -0.023165 -0.008311 -0.003842 -0.078219 0.019040 0.005558 0.057245 0.015557 0.008685 -0.056419 0.018160 0.001787 0.105566 0.167358 -0.058452 0.073034 0.488746 0.146982 0.048972 0.362272 0.114378 0.072015 0.483935 0.160941 -0.054783 0.017150 0.002243 0.052254 0.024679 0.011143 -0.000681 0.013001 -0.005162 0.000066 0.000397 -0.001403 0.000905 0.004107 -0.013404 0.000494 0.002312 -0.006430 -0.683713 0.001925 0.079123 -0.001176 -0.006214 0.020895 0.001537 -0.007670 -0.011352 0.001376 0.005460 -0.017477 0.102525 0.016814 -0.021752 0.670930 -0.068704 0.136153 -0.018873 -0.107409 0.006031 -0.003828 -0.018402 0.061265 0.014230 0.085567 0.067363 -0.099438 0.000362 -0.037673 0.001772 0.007575 -0.026227 0.487804 -0.046330 0.005917 -0.034008 0.000728 -0.001706 0.459046 -0.009789 0.022837 -0.017963 0.008097 0.001469 0.196632 0.014911 0.023277 -0.033507 -0.011100 -0.005161 0.486034 -0.051029 0.019875 0.363471 -0.049481 0.005364 -0.092327 0.040453 0.002366 0.196636 0.018873 0.010120 0.071294 0.086197 0.033901 0.035409 -0.170609 -0.050904 0.070828 0.086118 0.027660 -0.091014 0.037969 0.010829 0.102604 0.050428 0.021011 -0.131119 0.021877 -0.049574 -0.000297 -0.001217 0.003385 0.001106 -0.002070 0.007367 0.000365 -0.001425 0.006170 -0.137212 -0.000382 0.010221 0.005256 0.031506 -0.093925 0.135322 0.008297 -0.038695 0.007920 0.022208 -0.068579 -0.607303 -0.085385 0.151997 0.127999 -0.008931 0.022148 0.004996 0.037591 0.000517 -0.000292 0.008441 -0.007673 -0.008274 -0.035547 -0.022298 0.617380 -0.044063 0.231089 -0.043244 -0.081951 0.247381 0.015542 -0.047115 -0.015750 0.003706 0.005386 0.001968 -0.043920 -0.003953 -0.003542 -0.025002 -0.011285 -0.004869 0.096115 -0.011151 -0.013669 -0.004970 -0.090598 -0.030930 0.022587 -0.048347 -0.013771 -0.128366 -0.035558 -0.020286 -0.395496 0.206550 0.031692 0.105359 -0.021018 0.017175 0.070392 0.068995 0.031150 0.026813 -0.175423 -0.052653 0.070304 0.069761 0.019709 -0.344032 0.199194 0.062190 0.683251 0.214528 0.112929 -0.025038 -0.043215 -0.018455 -0.001278 0.001763 0.000473 -0.051281 -0.020805 -0.009302 -0.027899 -0.016896 -0.006752 0.597288 0.005010 0.036576 -0.013146 0.034522 0.009701 -0.024592 -0.045643 -0.011716 -0.046955 -0.019169 -0.008851 0.092063 -0.052548 -0.004679 0.598528 0.005868 0.035052 0.133841 0.126494 0.051159 0.073381 -0.345079 -0.102353 0.133564 0.125186 0.041664 0.089161 -0.049297 -0.015459 -0.192482 -0.045888 -0.024527 -0.010107 -0.003725 -0.007319 0.000352 0.001953 -0.006355 -0.000286 -0.001527 0.004799 -0.005717 -0.031697 0.103350 -0.091143 0.025236 0.167570 -0.000438 -0.002578 0.007971 0.010164 0.006844 -0.002852 0.000530 0.002016 -0.006567 0.055517 0.004514 -0.013524 0.075145 -0.117082 0.132823 0.080389 0.635762 0.012181 0.016092 0.087303 -0.265061 -0.062786 -0.535935 -0.355750 -0.055499 0.006259 -0.018929 0.002584 0.005369 -0.016669 0.021751 -0.001598 -0.000991 0.008873 -0.001162 0.000135 -0.001775 0.009229 0.002822 -0.106129 0.008281 -0.003331 -0.376847 -0.002172 -0.025027 -0.002983 0.012412 0.003682 0.022572 -0.002729 0.002119 -0.011097 0.005428 0.000886 0.064211 -0.037551 -0.007085 -0.376117 -0.004318 -0.019559 0.217524 0.273997 0.117800 0.084793 -0.609503 -0.183763 0.218542 0.277256 0.076650 0.060640 -0.037051 -0.008830 -0.105996 -0.034451 -0.016807 -0.631479 0.026752 -0.192839 0.000284 0.001634 -0.005276 -0.006751 -0.037525 0.121553 0.000450 0.002153 -0.007069 0.017483 -0.003107 -0.033917 -0.001534 -0.008733 0.028155 0.646524 0.066629 -0.108641 0.017120 0.081808 -0.266587 0.114634 0.017993 -0.019609 -0.013522 0.022311 -0.027948 -0.000188 -0.017483 -0.003469 -0.000407 -0.001525 0.005494 -0.000218 0.016221 0.006866 -0.114262 -0.000082 -0.037454 0.004947 0.012871 -0.042081 0.386419 -0.203793 -0.072599 0.000062 -0.006190 -0.001908 -0.016543 0.121142 0.036449 0.011476 0.016220 0.005669 -0.004433 -0.042914 -0.038250 0.001964 0.016455 0.005197 0.386733 -0.221778 -0.014370 -0.734811 -0.144778 -0.086876 0.039140 -0.017624 0.000602 -0.007187 -0.057040 0.007090 -0.016415 -0.015387 -0.003522 -0.000524 0.049764 0.015136 -0.016244 -0.013973 -0.007477 0.037248 -0.015721 -0.006570 -0.071633 -0.016261 -0.009213 0.013035 -0.012272 -0.013043 0.000515 -0.003593 -0.001076 -0.001144 0.011829 0.003580 0.000177 -0.039628 -0.012233 -0.041165 0.480390 0.512464 -0.002550 -0.001017 -0.000489 0.012077 -0.017645 0.005221 -0.068246 -0.008764 -0.006691 0.007232 -0.003135 -0.002558 -0.001760 0.686252 -0.155168 0.000463 0.001300 -0.019885 -0.010729 -0.006626 -0.002732 -0.001780 -0.009311 0.017486 0.007313 -0.004087 0.001461 0.030524 0.013101 0.005883 0.500330 -0.095508 0.239544 0.000104 -0.000376 -0.000110 -0.120260 -0.013194 -0.010778 0.004474 0.025926 0.008221 -0.011344 0.022220 0.023575 0.006222 0.000583 0.000503 0.524810 0.038817 -0.198884 0.491085 0.197281 0.087454 -0.061757 0.002417 0.019650 -0.009440 0.031960 -0.008038 -0.047489 -0.127648 0.004680 0.036821 -0.097268 -0.027423 -0.042130 -0.101430 -0.080541 -0.059390 0.014386 -0.021484 -0.057354 -0.023696 -0.009979 -0.064207 0.009362 -0.035101 -0.000000 -0.000118 -0.000036 0.016961 0.001992 0.001550 0.000276 0.008688 0.002684 0.002236 0.016514 0.017524 0.110288 0.004491 0.007332 -0.067667 -0.009911 0.027509 -0.058197 -0.023766 -0.010383 -0.536787 0.022980 0.196385 0.003768 0.023333 -0.004793 -0.014136 -0.037391 0.001337 0.019172 -0.062768 -0.017974 -0.012589 -0.029832 -0.023675 -0.514240 0.140636 -0.207241 -0.495798 -0.233110 -0.094250 -0.119450 -0.005133 -0.091002 0.000079 -0.000216 -0.000062 0.024559 0.005533 0.002985 0.007195 0.104394 0.032438 0.000897 0.025918 0.029843 -0.011133 -0.002242 -0.001271 -0.127447 -0.052087 0.059791 -0.072438 -0.028219 -0.011839 0.057186 0.003721 -0.023067 0.003204 0.038188 -0.009855 -0.156651 -0.528637 0.043197 0.171107 -0.507528 -0.144358 -0.131903 -0.408545 -0.348800 0.054730 -0.010990 0.027274 0.067551 0.029715 0.012238 0.049376 0.401613 0.499530 -0.000161 -0.000494 -0.000164 0.016646 -0.062886 -0.018706 -0.001653 0.007499 0.002118 0.014479 0.002480 0.008068 0.000514 0.000926 0.000323 0.091181 0.604972 -0.183155 -0.359744 -0.182447 -0.071268 0.002015 -0.000542 0.000196 0.015145 0.006030 -0.003669 0.012938 -0.040848 0.017686 0.007912 -0.037540 -0.010101 0.015121 -0.025253 -0.036047 0.001956 -0.000443 -0.000278 -0.001717 -0.000153 -0.000186 0.274436 -0.353023 -0.163158 -0.000029 -0.000153 0.000493 -0.003344 -0.019473 0.062435 -0.000245 -0.000752 0.002947 -0.004011 -0.000118 0.000799 0.000111 0.000603 -0.001938 -0.266948 0.399994 0.031959 0.036897 0.211916 -0.698569 -0.004432 -0.002494 0.000606 0.004163 -0.000631 0.001144 -0.022501 -0.014492 -0.006925 0.001990 0.008320 -0.029544 0.023614 0.014067 0.003341 0.004373 0.001524 0.002137 -0.000339 -0.001371 0.004731 -0.000621 -0.015115 -0.015248 -0.000359 -0.000062 -0.000045 -0.000913 0.002717 0.000747 -0.057642 0.004224 -0.002552 0.005890 0.009136 0.006864 0.000094 0.010177 0.002621 -0.001270 -0.021556 0.003967 0.013888 0.007069 0.003481 -0.022984 -0.108133 0.039174 0.006345 0.011026 0.000118 0.475616 -0.290881 0.339652 -0.134330 0.300637 0.085725 0.519736 -0.069593 -0.386367 -0.018511 -0.066137 -0.091245 0.036205 0.022990 0.012669 -0.008137 0.014123 0.004686 -0.000017 -0.000081 0.000291 0.000144 0.000636 -0.002368 -0.002867 -0.013588 0.044482 -0.003845 -0.004049 -0.001909 -0.002120 -0.008899 0.036680 0.008040 -0.013667 -0.003410 -0.001567 -0.007750 0.024893 -0.172292 0.231173 0.024923 0.003897 0.004115 0.001127 -0.316088 -0.134566 -0.113810 0.035211 0.169952 -0.553976 0.322917 0.163419 0.017459 0.170614 -0.235232 -0.113090 0.032139 0.133041 -0.442842 0.000747 -0.000021 0.001423 0.000096 0.000272 0.000085 0.000122 -0.001227 -0.000167 0.010623 0.002087 -0.007411 -0.005059 -0.006669 -0.004641 -0.005986 0.054752 0.023877 -0.004670 0.006537 0.000116 0.000393 0.000359 -0.005403 -0.152746 -0.542005 0.215950 -0.005409 -0.010976 0.000419 -0.025468 0.070048 -0.036564 0.016562 -0.079597 0.085777 -0.149108 -0.022478 0.058857 -0.043261 -0.432464 -0.528136 0.283594 0.189385 -0.031132 -0.013772 0.013447 0.004443 0.000021 0.000065 -0.000027 0.000065 -0.000106 -0.000632 -0.000118 -0.010704 0.034928 -0.000386 -0.005991 -0.006694 0.001348 0.023920 -0.041406 0.013080 -0.011746 -0.002849 -0.001509 -0.007212 0.022327 0.177065 -0.415920 0.019485 -0.001344 0.004449 -0.002195 -0.268936 -0.101640 -0.103198 0.032485 0.122940 -0.437712 0.237517 0.135428 0.029080 -0.219990 0.197140 0.023900 0.023887 -0.125909 0.556206 -0.003340 -0.000495 -0.000060 -0.000150 -0.000797 0.002589 -0.000011 -0.000049 0.000154 0.000215 0.001134 -0.003694 0.000672 0.706378 -0.027062 0.000009 0.000061 -0.000217 0.003290 0.000327 0.000574 0.000073 0.000270 -0.000863 0.000291 -0.000366 0.000050 0.025191 -0.568917 -0.418956 -0.003667 -0.013198 -0.004504 0.000169 0.000720 -0.002701 0.003635 0.013385 0.004164 -0.000241 0.000357 0.000298 -0.000067 -0.000153 0.000476 0.000866 0.000481 -0.003819 -0.000050 0.003570 0.001098 0.000173 -0.000666 -0.000197 -0.000790 -0.001216 -0.000425 -0.027604 -0.515555 0.483136 -0.000053 -0.000273 -0.000079 0.000442 -0.001767 0.003502 0.001544 0.003607 0.001193 -0.000987 0.002324 0.000496 0.040447 -0.154045 -0.688882 0.002002 0.000148 0.001939 -0.000031 -0.000898 -0.000229 0.002158 0.001128 -0.001275 -0.000874 0.002157 0.000713 0.001338 0.000012 0.000004 0.230787 0.445556 -0.413103 -0.000037 -0.000013 -0.000006 -0.044390 -0.019010 -0.008402 -0.000358 -0.000406 -0.000151 0.001832 0.002209 -0.000506 -0.000065 0.000007 -0.000002 0.173140 0.132627 0.613553 0.128729 -0.352673 -0.100458 -0.000365 -0.000215 -0.000548 0.001706 0.001485 0.001845 0.000382 -0.000478 0.000345 0.006200 0.006339 0.002363 0.000446 -0.000230 -0.000481 -0.000410 -0.000460 0.000304 -0.000517 0.000362 0.000079 0.262660 0.488180 -0.434117 0.000000 0.000001 -0.000002 -0.005147 -0.027412 0.090042 0.000037 0.000161 -0.000504 0.000884 0.001382 -0.000520 -0.000014 -0.000082 0.000268 -0.200817 -0.154837 -0.656214 -0.000572 -0.007108 0.018780 0.000789 -0.000169 -0.000206 -0.000784 -0.000823 -0.001300 0.001121 -0.000987 0.000253 -0.000316 -0.001137 0.003324 -0.001193 0.000690 0.000695 -0.000785 0.000276 -0.000167 0.000006 -0.000055 0.000210 -0.101433 -0.171115 0.175247 0.000052 -0.000055 -0.000014 -0.014188 0.087981 0.025955 0.000202 -0.000001 0.000012 -0.000660 -0.001067 0.004267 0.000067 0.000198 0.000063 -0.076925 -0.040826 -0.248708 0.335868 -0.827180 -0.233627 0.000252 0.000026 -0.000259 -0.000164 0.001529 -0.004150 -0.000619 0.000236 0.000658 -0.000288 -0.002473 -0.000795 -0.000538 0.000580 -0.000475 0.000218 -0.000118 0.000254 -0.000373 -0.000056 -0.000034 -0.000792 -0.001598 0.002615 -0.000009 -0.000049 -0.000015 0.000418 -0.000009 0.000033 -0.008642 -0.039730 -0.012597 0.000289 0.002008 0.000632 -0.000633 -0.000207 -0.000090 -0.000508 0.000133 -0.003271 -0.001840 0.001544 0.000352 0.002898 0.002742 0.009526 0.000298 0.002004 0.000629 -0.266127 0.077385 0.478960 0.598188 0.137121 0.080136 -0.212105 0.342423 -0.382595 0.003795 0.007347 -0.006279 0.001534 -0.006624 -0.001845 -0.000872 -0.000297 0.000242 0.000025 0.000004 0.000003 -0.000013 -0.000010 -0.000003 -0.000261 -0.000618 -0.000216 0.000046 -0.000755 0.000393 0.042485 0.004958 0.003814 -0.000835 -0.000078 -0.000457 -0.000854 0.000429 0.000076 -0.166275 -0.140240 -0.553943 0.000101 -0.000410 -0.000756 -0.003912 0.001612 0.007026 0.010937 0.002702 0.001531 -0.003083 0.005282 -0.005225 -0.217937 -0.408800 0.373454 -0.208695 0.479492 0.127174 -0.001010 -0.002382 0.003841 -0.000001 -0.000008 -0.000003 0.000497 0.000158 0.000086 -0.079192 0.011655 -0.002838 -0.000222 0.000091 0.000374 -0.000113 0.000248 0.000065 -0.000560 0.000186 -0.004703 -0.001537 0.000244 -0.000032 -0.000153 -0.000061 0.000143 -0.000191 0.000242 -0.000299 0.192624 -0.068768 -0.375005 0.747327 0.195844 0.107323 0.158900 -0.288035 0.307377 -0.000142 0.000019 -0.000161 0.001277 -0.003037 -0.000797 -0.000207 0.000230 -0.000084 0.000000 0.000003 -0.000008 -0.000007 -0.000002 -0.000002 0.006145 0.023106 -0.076198 0.000287 0.001337 0.000202 -0.000022 -0.000266 0.000453 0.000229 -0.000161 -0.000058 0.000010 -0.000025 0.000130 -0.001240 -0.001305 -0.003599 -0.000248 -0.001190 -0.000619 -0.342388 0.123193 0.612832 -0.010319 0.001490 -0.016185 0.267288 -0.446188 0.463361 0.002122 0.003879 -0.003045 -0.000610 0.000875 0.001157 0.000130 0.000176 -0.000093 0.000000 -0.000001 0.000004 0.000001 0.000009 -0.000031 0.000040 0.000157 -0.000517 -0.000178 -0.000185 0.000426 0.004347 0.020852 -0.076677 -0.000115 -0.000086 -0.000189 -0.000000 -0.000029 0.000059 0.224396 0.172806 0.651981 0.000106 -0.000101 0.000492 -0.002218 0.000776 0.004057 -0.000035 0.000005 -0.000064 0.001714 -0.002929 0.003116 -0.279743 -0.478919 0.424574 -0.005048 0.016559 -0.012069 -0.000048 0.000010 0.000095 -0.000003 0.000018 0.000005 -0.000040 -0.000022 -0.000008 -0.000145 0.000090 0.000156 -0.000518 -0.000067 -0.000396 0.005897 -0.076546 -0.020469 -0.000033 0.000066 -0.000067 0.000118 -0.000229 -0.000064 0.117564 0.070465 0.340068 -0.000546 -0.000253 0.000240 0.001283 -0.000148 -0.003498 0.000977 0.000071 0.000114 -0.000044 -0.000630 0.001370 0.158895 0.253242 -0.250084 -0.356590 0.736672 0.193578 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 33.92 72.46 98.42 160.32 167.71 238.66 351.09 397.99 432.58 513.13 590.87 630.83 636.88 670.86 739.95 797.95 838.28 888.16 1159.67 1277.45 1286.02 1321.55 1432.17 1449.40 1617.27 1635.94 1643.98 1644.63 2153.23 2565.68 3035.63 3138.08 3183.98 3468.34 3487.79 3569.93 3581.68 3593.01 3599.48 0.001272 0.000247 0.000168 0.002935 0.004127 0.001045 0.002182 0.004595 0.000780 0.000087 0.000062 0.001456 0.001347 0.006161 0.001115 0.000321 0.000722 0.000158 0.004195 0.001489 0.004513 0.004743 0.000170 0.000362 0.001238 0.001928 0.001030 0.000061 0.000443 0.000149 0.000148 0.000055 0.000048 0.000718 0.000706 0.001258 0.001355 0.001120 0.000764 -0.002016 -0.009559 0.034298 0.001388 0.004523 -0.015002 0.000794 0.003550 -0.012422 -0.002732 -0.016234 0.051617 -0.035803 0.051460 0.014035 0.031654 0.005568 0.003534 0.046647 -0.000352 0.002490 0.003663 0.019947 -0.064680 0.019792 0.018504 0.006787 -0.000627 -0.002851 0.008852 0.006123 0.004654 0.001805 -0.002404 -0.012001 0.036146 0.013059 0.032187 0.011843 0.073454 -0.027355 -0.004191 0.001734 0.009829 -0.031858 0.002098 -0.017019 -0.005210 0.001453 0.007952 -0.025621 -0.005019 -0.010953 -0.003651 -0.000654 0.061913 0.019024 -0.036174 -0.012121 -0.005752 -0.066152 -0.009697 -0.006574 0.005729 -0.065704 -0.019825 0.000105 0.012431 0.003989 0.001058 0.005518 -0.018189 0.035086 -0.001413 0.002214 0.002482 0.011707 -0.042251 -0.004837 -0.030442 -0.008932 -0.001081 -0.007050 0.003192 0.001174 0.006160 -0.020098 0.007289 0.009220 0.003250 -0.009642 -0.006893 -0.002696 -0.000375 -0.002106 0.007129 -0.002809 0.006111 0.001723 0.004054 0.025271 0.007907 -0.026012 -0.004589 -0.002806 0.033947 -0.010288 -0.000340 -0.002748 -0.010559 0.035161 -0.001773 -0.008878 0.032217 0.000528 0.026703 0.007102 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5436,.6004,-.6005;.0977,-.0913,-.0058;2.1255,-.1521,.0901;.2437,1.907,.6181;.0907,-1.7209,-.0127;-2.1532,-.0336,-.1142;2.4463,.0745,1.1214;2.5413,-1.1304,-.1851;-2.4849,-.2697,-1.0524;.1432,-1.4423,-.916;-.2354,2.0867,1.5048;1.224,2.168,.7605;-.1352,2.568,-.0656;-2.572,-.7235,.514;-2.6004,.8551,.118;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 -273.07391151 215.47431750 -488.54822901 -834.18355224 345.63532323 -465.32077081 192.24685930 2.42043367 24.000001014037 24.000001014037 48.000002028074 -24.577582836152 -1.743817036059 -26.321399872211 -0.010432867 -0.010436916 -0.010449172 -0.010452390 -0.010463086 -0.010453542 -0.010451832 -0.010442028 -0.010441945 -0.010437838 -0.010444269 -0.010459909 -0.010473992 -0.010479116 -0.010487193 -0.010479213 -0.010474497 -0.010485402 -0.010468423 -0.010461070 -0.010457973 -0.010457403 -0.010458693 -0.010461559 -0.010465470 -0.010468422 -0.010470726 -0.010473319 -0.010475898 -0.010479936 -0.010489521 -0.010498410 -0.010500407 -0.010500883 -0.010498670 -0.010498342 -0.010499255 -0.010499450 -0.010501127 -0.010501744 -0.010504821 -0.010504903 -0.010511420 -0.010520338 -0.010529367 -0.010529543 -0.010537166 -0.010536506 -0.010547911 -0.010544549 -0.010539843 -0.010529583 -0.010529464 -0.010531164 -0.010529123 -0.010528266 -0.010529622 -0.010530420 -0.010531771 -0.010533117 -0.010534634 -0.010535674 -0.010537029 -0.010537639 -0.010537971 -0.010538508 -0.010538752 -0.010538540 -0.010537776 -0.010536528 -0.010535114 -0.010534052 -0.010533647 -0.010533643 -0.010533980 -0.010534534 -0.010535101 -0.010535437 -0.010535546 -0.010535534 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -398.2492 -397.4357 -282.1760 -112.8073 -65.2830 -64.7705 -64.1752 -30.3090 -29.5357 -22.6074 -19.8257 -19.5347 -19.5277 -18.7081 -18.6980 -16.2281 -16.1125 -15.1276 -14.8593 -13.5175 -12.7956 -12.6626 -11.9537 -11.8210 -4.6529 -4.4769 -3.9020 -2.7028 -1.5867 -1.5534 -0.9447 -0.7907 -0.6028 -0.5442 -0.1694 0.2719 0.8602 0.8902 1.7856 2.6235 5.1464 5.8275 6.5642 8.3891 8.7223 9.7787 10.3821 10.7455 11.1951 11.2487 11.8311 12.0373 12.5062 12.7915 12.9744 14.3036 15.2372 15.3905 16.2245 16.4858 17.7404 17.9582 18.2070 19.0770 20.0250 20.2673 20.7082 21.8226 24.0736 27.1497 27.2107 27.9541 29.4307 29.5330 30.2653 31.5788 31.6119 33.2057 33.7524 34.7416 34.9049 35.6531 36.4753 36.5992 37.7915 38.4013 38.5392 42.1687 43.0777 45.0638 45.1157 45.7932 46.5981 46.8456 47.3076 47.3776 48.1882 49.0233 50.6469 50.7968 51.1241 51.5809 51.9398 52.0413 54.0783 58.5322 58.6959 60.8236 61.7001 62.7981 63.0167 63.1889 65.3868 70.0477 70.1278 70.2368 70.6081 70.6810 71.1252 73.3853 74.8562 75.9884 77.3574 85.2553 85.7947 86.0443 86.8068 1383.7198 7687.3769 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 H Pt C N H N H H H H H H H H H 0.099887 0.176381 -0.313375 -0.242748 0.084382 -0.214037 0.099531 0.109547 0.181931 0.084121 0.195536 0.197637 0.195704 0.181964 0.163539 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 H Pt C N H N H H H H H H H H H 0.057808 -0.120478 -0.131170 0.092979 0.106370 0.045823 0.057653 0.061146 0.116286 0.106370 0.127816 0.129463 0.127974 0.116221 0.105737 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 H Pt C N H N H H H H H H H H H 0.9001 17.8236 6.3134 7.2427 0.9156 7.2140 0.9005 0.8905 0.8181 0.9159 0.8045 0.8024 0.8043 0.8180 0.8365 1.0000 18.0000 6.0000 7.0000 1.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0999 0.1764 -0.3134 -0.2427 0.0844 -0.2140 0.0995 0.1095 0.1819 0.0841 0.1955 0.1976 0.1957 0.1820 0.1635 0.9637 2.9132 3.9582 3.4167 1.0244 3.3598 0.9638 0.9699 0.9650 1.0246 0.9632 0.9710 0.9631 0.9649 0.9750 0.9637 2.9132 3.9582 3.4167 1.0244 3.3598 0.9638 0.9699 0.9650 1.0246 0.9632 0.9710 0.9631 0.9649 0.9750 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9419 0.9391 0.5037 0.4915 0.4029 0.4916 0.1125 0.9420 0.9559 0.9436 0.9346 0.9436 0.4852 0.9493 0.9492 0.9525 0 2 1 2 1 3 1 4 1 5 1 9 2 5 2 6 2 7 3 10 3 11 3 12 4 9 5 8 5 13 5 14 -0.010535510 -273.092345910564 -3.09555 1.42336 -1.67220 22.10042 -20.71321 1.38720 6.64602 -6.31253 0.33349 2.19813 5.58721 298.15 1.00 246.20 -273.09234591 0.13237290 0.00625570 0.00141627 0.00141627 -272.95088477 0.00908824 0.13237290 0.14146114 -272.95088477 0.00094421 -272.94994056 0.00000000 0.01115814 0.01263306 0.02014728 0.04393849 -272.94994056 -0.04393849 -272.99387905 0.09846686