Orca 5.0.4 RELEASE 1 2 3 4 5 15s10p3d1f 5s1p 12s7p2d1f 12s7p2d1f 12s7p2d1f 6s6p2d1f 3s1p 6s4p2d1f 6s4p2d1f 6s4p2d1f 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 S S H N N O O C C C C C S C C C N N C N C C N C C H H H H H H H H H H H 1 1 2 3 3 4 4 5 5 5 5 5 1 5 5 5 3 3 5 3 5 5 3 5 5 2 2 2 2 2 2 2 2 2 2 2 368.3730999999999 AuxInfo=1/0/N:9,10,11,12,8,14,24,16,22,15,25,19,21,5,4,18,20,17,23,7,6,2,1,13/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1,22.1,23.1/rA:36nS1S1HNNO1O1CC3C3C3C3SC3C3C3NNC3NC3C3NC3C3HHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11s12;s8;s7s14;s5s14;s15;s16;s2s17s18;;s1s20;s4s20;s21;s8s22;s6s23s24;s20;s18;s4;s4;s5;s5;s23;s17;s8;s9;s10;/rC:4.0827,-4.2357,-1.9803;-5.6181,-1.5014,-1.681;.5573,3.7747,2.4396;.9144,-.4814,-1.9623;-1.9168,-3.2844,1.0184;1.0435,-3.4057,1.7733;-1.4055,.928,-1.1191;-.1655,-1.0216,.7675;1.8023,2.2198,1.2953;1.4391,.9504,.8791;.467,2.7132,2.063;.2148,.3792,1.2067;-.5732,1.5263,2.0542;-1.4972,-1.1214,.0576;-2.0042,-.1076,-.7786;-2.2781,-2.2452,.2706;-3.2948,-.289,-1.2683;-3.5213,-2.3253,-.296;-4.0823,-1.3581,-1.0567;2.3271,-2.2687,-1.8;2.8934,-3.3522,-1.2225;1.3571,-1.4897,-1.2228;2.4117,-3.6524,-.0021;.9171,-1.7889,.0559;1.4226,-2.9518,.6811;2.6595,-2.027,-2.7252;-4.081,-3.1524,-.1327;1.2825,-.3311,-2.8882;.1861,.1468,-1.6239;-.981,-3.3594,1.4002;-2.535,-4.0741,1.1224;2.7824,-4.4738,.4581;-3.6612,.4501,-1.8538;-.2959,-1.5552,1.7156;2.7618,2.6353,1.0151;2.1441,.3869,.2821; 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 5442 RIJ-COSX (HFX calculated with COS-X)) on IntName 3i-f_water HFTyp RHF Charge 0 Mult 1 NEL 196 Dim 930 ENuc 2560.8342232954 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 40 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) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 1 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 3.335e-08 Time for diagonalization 0.119 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.092 sec Total time needed 0.213 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 5442 RIJ-COSX (HFX calculated with COS-X)) on IntName 3i-f_water HFTyp RHF Charge 0 Mult 1 NEL 196 Dim 930 ENuc 2556.9757960524 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 40 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) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 1 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 3.860e-08 Time for diagonalization 0.119 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.094 sec Total time needed 0.216 sec PBE0 ma-def2-TZVP AutoAux D4 VeryTightSCF TightOPT %basis PCDTrimAuxJ Coulomb PCDTrimAuxC Coulomb PCDTrimAuxJK Coulomb PCDThresh -1 end 0 1 pal nproc 12 end %maxcore 10000 %scf DirectResetFreq 1 DIISMaxEq 40 cpcm SMD true SMDSolvent "water" geom EnforceStrictConvergence true 368.3730999999999 AuxInfo=1/0/N:9,10,11,12,8,14,24,16,22,15,25,19,21,5,4,18,20,17,23,7,6,2,1,13/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1,22.1,23.1/rA:36nS1S1HNNO1O1CC3C3C3C3SC3C3C3NNC3NC3C3NC3C3HHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11s12;s8;s7s14;s5s14;s15;s16;s2s17s18;;s1s20;s4s20;s21;s8s22;s6s23s24;s20;s18;s4;s4;s5;s5;s23;s17;s8;s9;s10;/rC:4.0708,-4.275,-1.9914;-5.6272,-1.4882,-1.651;.5135,3.7053,2.4592;.9303,-.4973,-1.9823;-1.9148,-3.263,1.0371;1.0465,-3.407,1.7652;-1.3943,.918,-1.1651;-.1476,-1.0204,.7485;1.7231,2.25,1.3469;1.4691,.9715,.8793;.4749,2.6901,2.0608;.2512,.3744,1.175;-.6024,1.4947,2.0385;-1.4877,-1.1128,.0492;-1.9959,-.1059,-.7983;-2.2756,-2.2292,.2817;-3.2926,-.2861,-1.274;-3.5243,-2.3079,-.2732;-4.0855,-1.3467,-1.0412;2.3297,-2.2947,-1.8166;2.8893,-3.3797,-1.2353;1.3669,-1.5061,-1.2408;2.4083,-3.6709,-.0124;.9274,-1.7972,.0399;1.4258,-2.9604,.6701;2.6621,-2.0594,-2.7435;-4.0878,-3.1294,-.0952;1.2969,-.353,-2.9097;.2085,.1381,-1.6429;-.9761,-3.3404,1.4113;-2.5376,-4.0472,1.1549;2.7742,-4.4927,.4507;-3.6589,.4467,-1.8676;-.2808,-1.5495,1.6981;2.6587,2.7407,1.1222;2.2177,.4476,.2942; 368.3730999999999 AuxInfo=1/0/N:9,10,11,12,8,14,24,16,22,15,25,19,21,5,4,18,20,17,23,7,6,2,1,13/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1,22.1,23.1/rA:36nS1S1HNNO1O1CC3C3C3C3SC3C3C3NNC3NC3C3NC3C3HHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11s12;s8;s7s14;s5s14;s15;s16;s2s17s18;;s1s20;s4s20;s21;s8s22;s6s23s24;s20;s18;s4;s4;s5;s5;s23;s17;s8;s9;s10;/rC:4.0736,-4.3035,-1.9985;-5.6357,-1.452,-1.6165;.4485,3.6554,2.4617;.9475,-.5128,-1.9955;-1.9197,-3.2484,1.0509;1.0546,-3.4152,1.7576;-1.3738,.9122,-1.1871;-.13,-1.0257,.7336;1.6408,2.2683,1.3778;1.4912,.9779,.864;.4777,2.6605,2.0386;.2881,.3619,1.1424;-.64,1.4494,2.0238;-1.4774,-1.1074,.0463;-1.982,-.1013,-.8055;-2.2757,-2.2145,.293;-3.2855,-.2719,-1.2682;-3.5298,-2.2839,-.2509;-4.0873,-1.3221,-1.0208;2.3404,-2.3158,-1.8277;2.8959,-3.4017,-1.2441;1.3808,-1.522,-1.2532;2.4143,-3.6882,-.0204;.9407,-1.8094,.0279;1.4347,-2.9724,.6611;2.6735,-2.0839,-2.7551;-4.1004,-3.0982,-.0626;1.3136,-.371,-2.9235;.2283,.1253,-1.6557;-.9785,-3.3346,1.4172;-2.5503,-4.0249,1.1781;2.7774,-4.5102,.4445;-3.649,.4601,-1.8645;-.2646,-1.5496,1.6857;2.5431,2.835,1.2017;2.2706,.492,.2866; 368.3730999999999 AuxInfo=1/0/N:9,10,11,12,8,14,24,16,22,15,25,19,21,5,4,18,20,17,23,7,6,2,1,13/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1,22.1,23.1/rA:36nS1S1HNNO1O1CC3C3C3C3SC3C3C3NNC3NC3C3NC3C3HHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11s12;s8;s7s14;s5s14;s15;s16;s2s17s18;;s1s20;s4s20;s21;s8s22;s6s23s24;s20;s18;s4;s4;s5;s5;s23;s17;s8;s9;s10;/rC:4.0721,-4.3366,-2.0131;-5.647,-1.4303,-1.5734;.3307,3.577,2.5488;.9804,-.5168,-2.0189;-1.9264,-3.2077,1.1006;1.0456,-3.4243,1.7315;-1.3388,.8684,-1.2767;-.1107,-1.0212,.7065;1.5784,2.2821,1.4036;1.5237,.9831,.8443;.459,2.6255,2.0584;.3275,.3626,1.091;-.6913,1.3893,2.0073;-1.468,-1.0977,.0391;-1.963,-.1132,-.8441;-2.2787,-2.1868,.3236;-3.2752,-.2772,-1.2859;-3.5395,-2.2532,-.2049;-4.0909,-1.3058,-.9971;2.3561,-2.3333,-1.8475;2.8994,-3.4247,-1.2627;1.4014,-1.531,-1.2762;2.4106,-3.7078,-.0412;.9524,-1.8173,.0021;1.4338,-2.9842,.6366;2.6955,-2.1036,-2.7731;-4.1197,-3.0535,.0119;1.3505,-.3777,-2.9457;.266,.1272,-1.6802;-.9813,-3.2989,1.4552;-2.5655,-3.9724,1.254;2.7651,-4.533,.4247;-3.6322,.4395,-1.9044;-.2411,-1.5356,1.6645;2.4469,2.9189,1.3;2.33,.5272,.2838; 368.3730999999999 AuxInfo=1/0/N:9,10,11,12,8,14,24,16,22,15,25,19,21,5,4,18,20,17,23,7,6,2,1,13/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1,22.1,23.1/rA:36nS1S1HNNO1O1CC3C3C3C3SC3C3C3NNC3NC3C3NC3C3HHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11s12;s8;s7s14;s5s14;s15;s16;s2s17s18;;s1s20;s4s20;s21;s8s22;s6s23s24;s20;s18;s4;s4;s5;s5;s23;s17;s8;s9;s10;/rC:4.1006,-4.3622,-1.9629;-5.6871,-1.4078,-1.494;.2429,3.571,2.5452;1.0219,-.5357,-2.0534;-1.8989,-3.2222,1.0577;1.0072,-3.4183,1.7181;-1.386,.9083,-1.2435;-.1079,-1.0102,.6781;1.5857,2.2858,1.4087;1.5424,.9862,.8349;.4324,2.6373,2.0423;.337,.3777,1.044;-.7185,1.3826,1.9645;-1.4762,-1.0858,.0344;-1.9907,-.0927,-.8278;-2.2756,-2.1842,.3157;-3.3133,-.2512,-1.2387;-3.547,-2.2469,-.1874;-4.1185,-1.2884,-.9515;2.3893,-2.3517,-1.8404;2.9168,-3.4421,-1.24;1.4258,-1.5429,-1.2927;2.4028,-3.7176,-.0276;.95,-1.8216,-.0218;1.4148,-2.9874,.6264;2.7473,-2.1285,-2.7605;-4.1191,-3.0537,.0268;1.4106,-.4073,-2.974;.2917,.1053,-1.7402;-.9425,-3.3199,1.3809;-2.5305,-3.9938,1.2075;2.746,-4.5409,.4499;-3.687,.4762,-1.8346;-.2274,-1.515,1.6421;2.4538,2.9311,1.353;2.3629,.5239,.3031; 368.3730999999999 AuxInfo=1/0/N:9,10,11,12,8,14,24,16,22,15,25,19,21,5,4,18,20,17,23,7,6,2,1,13/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1,22.1,23.1/rA:36nS1S1HNNO1O1CC3C3C3C3SC3C3C3NNC3NC3C3NC3C3HHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11s12;s8;s7s14;s5s14;s15;s16;s2s17s18;;s1s20;s4s20;s21;s8s22;s6s23s24;s20;s18;s4;s4;s5;s5;s23;s17;s8;s9;s10;/rC:4.1304,-4.2877,-2.0485;-5.6561,-1.3958,-1.5537;.1804,3.5084,2.6342;.9859,-.5104,-2.0453;-1.9931,-3.1368,1.2241;1.0453,-3.465,1.6677;-1.2525,.7319,-1.435;-.1003,-1.0352,.6799;1.5931,2.263,1.45;1.5446,.9712,.8502;.4215,2.6007,2.1011;.3419,.3591,1.0358;-.7359,1.3413,1.966;-1.4683,-1.1086,.0401;-1.9209,-.1783,-.9202;-2.3139,-2.1506,.3911;-3.2414,-.3172,-1.3446;-3.5783,-2.2038,-.1315;-4.095,-1.2919,-.9866;2.3915,-2.3047,-1.8757;2.939,-3.3987,-1.2999;1.4181,-1.5229,-1.3066;2.4363,-3.7062,-.0902;.9539,-1.8345,-.0401;1.4405,-3.0049,.583;2.7391,-2.0593,-2.7941;-4.1875,-2.9659,.1369;1.3621,-.357,-2.9673;.2377,.0998,-1.7176;-1.0471,-3.2428,1.5784;-2.6586,-3.8676,1.4236;2.7955,-4.5332,.3689;-3.5698,.3652,-2.0155;-.2058,-1.5393,1.6459;2.455,2.9196,1.4184;2.3682,.5153,.3195; 368.3730999999999 AuxInfo=1/0/N:9,10,11,12,8,14,24,16,22,15,25,19,21,5,4,18,20,17,23,7,6,2,1,13/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1,22.1,23.1/rA:36nS1S1HNNO1O1CC3C3C3C3SC3C3C3NNC3NC3C3NC3C3HHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11s12;s8;s7s14;s5s14;s15;s16;s2s17s18;;s1s20;s4s20;s21;s8s22;s6s23s24;s20;s18;s4;s4;s5;s5;s23;s17;s8;s9;s10;/rC:4.1285,-4.3354,-1.9867;-5.6991,-1.4212,-1.4876;.2209,3.536,2.5951;1.0713,-.4918,-2.0436;-1.943,-3.1793,1.1504;.9679,-3.4679,1.6542;-1.3561,.8217,-1.351;-.1101,-1.0218,.6608;1.5913,2.2767,1.423;1.5332,.9847,.8318;.4401,2.6162,2.0699;.3314,.3717,1.0217;-.7305,1.3763,1.9346;-1.4847,-1.0993,.032;-1.9823,-.1385,-.8756;-2.3018,-2.1712,.3605;-3.3071,-.2931,-1.2801;-3.5749,-2.234,-.1387;-4.1296,-1.3027,-.9474;2.4255,-2.3189,-1.8472;2.9357,-3.4267,-1.2642;1.453,-1.5202,-1.3002;2.3971,-3.7289,-.0691;.9473,-1.8295,-.048;1.3993,-3.0102,.5823;2.8031,-2.075,-2.7542;-4.1609,-3.0201,.1118;1.4806,-.3426,-2.9521;.3288,.1364,-1.735;-.988,-3.2774,1.4804;-2.5882,-3.9316,1.3362;2.7281,-4.5647,.3952;-3.6666,.4102,-1.9123;-.2138,-1.5259,1.6269;2.4561,2.927,1.3739;2.3533,.528,.2948; 368.3730999999999 AuxInfo=1/0/N:9,10,11,12,8,14,24,16,22,15,25,19,21,5,4,18,20,17,23,7,6,2,1,13/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1,22.1,23.1/rA:36nS1S1HNNO1O1CC3C3C3C3SC3C3C3NNC3NC3C3NC3C3HHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11s12;s8;s7s14;s5s14;s15;s16;s2s17s18;;s1s20;s4s20;s21;s8s22;s6s23s24;s20;s18;s4;s4;s5;s5;s23;s17;s8;s9;s10;/rC:4.1542,-4.3089,-1.9841;-5.6939,-1.3593,-1.4833;.1789,3.5792,2.4843;.9978,-.5452,-2.0679;-1.9456,-3.2068,1.1045;1.0431,-3.4346,1.6981;-1.334,.8492,-1.3008;-.1048,-1.0324,.6722;1.5926,2.266,1.4508;1.5464,.9632,.8865;.4157,2.6386,2.008;.3339,.3597,1.0395;-.7356,1.3788,1.9221;-1.4764,-1.1011,.0385;-1.965,-.1213,-.853;-2.3004,-2.1743,.3453;-3.2921,-.2557,-1.2571;-3.5754,-2.2154,-.1521;-4.1232,-1.2638,-.9416;2.4086,-2.3288,-1.855;2.9538,-3.4127,-1.2588;1.4265,-1.5422,-1.3075;2.441,-3.7041,-.0494;.9516,-1.836,-.0401;1.4366,-2.9963,.6037;2.7627,-2.0969,-2.7744;-4.1667,-3.0028,.0813;1.3825,-.4071,-2.9888;.2304,.0555,-1.7649;-.9859,-3.3283,1.4139;-2.5966,-3.9586,1.2719;2.7996,-4.5221,.4261;-3.6464,.4632,-1.8746;-.2079,-1.5387,1.6367;2.4654,2.9058,1.4217;2.3846,.4915,.3909; 368.3730999999999 AuxInfo=1/0/N:9,10,11,12,8,14,24,16,22,15,25,19,21,5,4,18,20,17,23,7,6,2,1,13/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1,22.1,23.1/rA:36nS1S1HNNO1O1CC3C3C3C3SC3C3C3NNC3NC3C3NC3C3HHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11s12;s8;s7s14;s5s14;s15;s16;s2s17s18;;s1s20;s4s20;s21;s8s22;s6s23s24;s20;s18;s4;s4;s5;s5;s23;s17;s8;s9;s10;/rC:4.1398,-4.3179,-1.9945;-5.6992,-1.3877,-1.4757;.1882,3.5596,2.5281;1.048,-.4998,-2.043;-1.9484,-3.1932,1.1395;.9922,-3.467,1.6622;-1.3335,.8134,-1.3439;-.1074,-1.0303,.6665;1.5929,2.2711,1.4311;1.5399,.969,.8653;.4234,2.6316,2.0268;.3293,.3645,1.0258;-.7458,1.3909,1.8939;-1.4805,-1.1065,.0378;-1.9686,-.1424,-.8706;-2.3044,-2.174,.3628;-3.2961,-.2825,-1.2714;-3.5804,-2.222,-.1313;-4.128,-1.2839,-.9369;2.4239,-2.3131,-1.8491;2.9443,-3.4167,-1.2671;1.4463,-1.5221,-1.2996;2.4122,-3.7225,-.0697;.9492,-1.8337,-.0452;1.4116,-3.0106,.5849;2.7941,-2.0689,-2.759;-4.172,-3.0049,.116;1.4485,-.3487,-2.955;.2884,.1095,-1.7365;-.9881,-3.3095,1.4482;-2.599,-3.942,1.3213;2.7516,-4.5552,.3943;-3.6494,.4245,-1.903;-.2056,-1.5328,1.6337;2.4646,2.9122,1.3957;2.3737,.4987,.3605; 368.3730999999999 AuxInfo=1/0/N:9,10,11,12,8,14,24,16,22,15,25,19,21,5,4,18,20,17,23,7,6,2,1,13/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1,22.1,23.1/rA:36nS1S1HNNO1O1CC3C3C3C3SC3C3C3NNC3NC3C3NC3C3HHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11s12;s8;s7s14;s5s14;s15;s16;s2s17s18;;s1s20;s4s20;s21;s8s22;s6s23s24;s20;s18;s4;s4;s5;s5;s23;s17;s8;s9;s10;/rC:4.1334,-4.3191,-2.0102;-5.7055,-1.4128,-1.4654;.1729,3.5674,2.502;1.092,-.461,-2.0254;-1.9527,-3.1737,1.1792;.9459,-3.4995,1.619;-1.3363,.7826,-1.3823;-.1085,-1.0301,.6588;1.596,2.2658,1.4371;1.5416,.9643,.8708;.4182,2.6362,2.0117;.3266,.3652,1.0185;-.7502,1.3936,1.882;-1.4841,-1.1107,.0365;-1.9729,-.1613,-.8873;-2.3088,-2.171,.3814;-3.3007,-.3071,-1.284;-3.5859,-2.2256,-.109;-4.1333,-1.3017,-.9313;2.4413,-2.2956,-1.8485;2.94,-3.4166,-1.2811;1.4656,-1.5034,-1.2975;2.3883,-3.7383,-.0967;.9481,-1.8321,-.0554;1.3886,-3.0257,.5585;2.8262,-2.0395,-2.749;-4.1782,-3.0032,.153;1.506,-.299,-2.9295;.3311,.1485,-1.7196;-.9912,-3.2837,1.4878;-2.6032,-3.9184,1.377;2.7105,-4.5843,.3552;-3.6538,.3886,-1.9284;-.2017,-1.533,1.6265;2.4716,2.9021,1.4119;2.3788,.4894,.3759; 368.3730999999999 AuxInfo=1/0/N:9,10,11,12,8,14,24,16,22,15,25,19,21,5,4,18,20,17,23,7,6,2,1,13/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1,22.1,23.1/rA:36nS1S1HNNO1O1CC3C3C3C3SC3C3C3NNC3NC3C3NC3C3HHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11s12;s8;s7s14;s5s14;s15;s16;s2s17s18;;s1s20;s4s20;s21;s8s22;s6s23s24;s20;s18;s4;s4;s5;s5;s23;s17;s8;s9;s10;/rC:4.1532,-4.3043,-2.0046;-5.7101,-1.3994,-1.46;.17,3.5612,2.5064;1.0795,-.4723,-2.0376;-1.9607,-3.171,1.1823;.961,-3.4934,1.6223;-1.3328,.7796,-1.3856;-.1086,-1.0326,.6549;1.5991,2.2584,1.4473;1.5442,.957,.8816;.4186,2.6316,2.0144;.3247,.3632,1.015;-.7595,1.4015,1.8563;-1.4851,-1.1123,.0349;-1.9713,-.163,-.8906;-2.3139,-2.1684,.3833;-3.3003,-.3038,-1.2848;-3.5924,-2.2177,-.104;-4.1366,-1.294,-.9285;2.4461,-2.293,-1.851;2.9526,-3.4082,-1.2793;1.4636,-1.5065,-1.3038;2.4021,-3.7301,-.0944;.9488,-1.8336,-.0599;1.3965,-3.0227,.5574;2.8284,-2.0383,-2.7529;-4.1874,-2.9925,.1599;1.49,-.3132,-2.9438;.3033,.1225,-1.7403;-.9968,-3.2882,1.4829;-2.6142,-3.9126,1.3821;2.7306,-4.5718,.3611;-3.6513,.3921,-1.9301;-.1992,-1.535,1.6232;2.4783,2.8899,1.4314;2.3851,.478,.3969; 368.3730999999999 AuxInfo=1/0/N:9,10,11,12,8,14,24,16,22,15,25,19,21,5,4,18,20,17,23,7,6,2,1,13/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1,22.1,23.1/rA:36nS1S1HNNO1O1CC3C3C3C3SC3C3C3NNC3NC3C3NC3C3HHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11s12;s8;s7s14;s5s14;s15;s16;s2s17s18;;s1s20;s4s20;s21;s8s22;s6s23s24;s20;s18;s4;s4;s5;s5;s23;s17;s8;s9;s10;/rC:4.1597,-4.2981,-2.0049;-5.717,-1.3925,-1.447;.164,3.5678,2.4844;1.0871,-.4649,-2.0345;-1.9646,-3.1738,1.1841;.9598,-3.4961,1.6171;-1.3317,.7706,-1.3924;-.109,-1.0343,.6524;1.6005,2.2536,1.4498;1.5469,.949,.8925;.4146,2.6356,1.9986;.3221,.3623,1.0116;-.7669,1.4109,1.8325;-1.4866,-1.1159,.0351;-1.9719,-.1685,-.8926;-2.318,-2.1686,.3885;-3.3025,-.3054,-1.2825;-3.5988,-2.2133,-.0931;-4.1421,-1.2902,-.9188;2.4531,-2.2867,-1.8496;2.9571,-3.4041,-1.2802;1.4681,-1.5023,-1.3038;2.4032,-3.7296,-.0978;.9496,-1.8332,-.0624;1.3967,-3.0232,.5536;2.8375,-2.0299,-2.75;-4.1951,-2.9865,.1728;1.498,-.305,-2.9405;.3017,.1207,-1.7423;-.9969,-3.3015,1.468;-2.62,-3.9137,1.384;2.7304,-4.5725,.3563;-3.6524,.3891,-1.9299;-.1965,-1.5359,1.6211;2.4836,2.8797,1.4408;2.392,.4634,.4215; 368.3730999999999 AuxInfo=1/0/N:9,10,11,12,8,14,24,16,22,15,25,19,21,5,4,18,20,17,23,7,6,2,1,13/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1,22.1,23.1/rA:36nS1S1HNNO1O1CC3C3C3C3SC3C3C3NNC3NC3C3NC3C3HHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11s12;s8;s7s14;s5s14;s15;s16;s2s17s18;;s1s20;s4s20;s21;s8s22;s6s23s24;s20;s18;s4;s4;s5;s5;s23;s17;s8;s9;s10;/rC:4.172,-4.2881,-2.0074;-5.7271,-1.3932,-1.4315;.1549,3.5722,2.4624;1.1055,-.4501,-2.0328;-1.9726,-3.1635,1.2049;.9481,-3.5066,1.5974;-1.334,.7534,-1.4125;-.1099,-1.0362,.6442;1.6034,2.2436,1.4617;1.5506,.9382,.9065;.4104,2.6365,1.9862;.3189,.3611,1.0049;-.7767,1.4202,1.8022;-1.4898,-1.12,.0325;-1.975,-.1798,-.9026;-2.3247,-2.1654,.3996;-3.3072,-.3152,-1.287;-3.6081,-2.208,-.0751;-4.15,-1.2922,-.9099;2.4679,-2.2749,-1.8498;2.9655,-3.3975,-1.285;1.4786,-1.4938,-1.307;2.4013,-3.7312,-.1098;.9501,-1.8326,-.0715;1.3913,-3.0276,.539;2.8586,-2.0132,-2.7461;-4.2061,-2.9769,.1993;1.5191,-.2896,-2.9374;.3057,.1212,-1.7506;-1.0013,-3.2989,1.4738;-2.63,-3.8999,1.4113;2.7237,-4.5779,.3408;-3.6562,.3741,-1.9403;-.1935,-1.5385,1.6129;2.4918,2.8623,1.4665;2.4005,.4451,.4524; 368.3730999999999 AuxInfo=1/0/N:9,10,11,12,8,14,24,16,22,15,25,19,21,5,4,18,20,17,23,7,6,2,1,13/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1,22.1,23.1/rA:36nS1S1HNNO1O1CC3C3C3C3SC3C3C3NNC3NC3C3NC3C3HHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11s12;s8;s7s14;s5s14;s15;s16;s2s17s18;;s1s20;s4s20;s21;s8s22;s6s23s24;s20;s18;s4;s4;s5;s5;s23;s17;s8;s9;s10;/rC:4.1767,-4.2836,-2.0106;-5.7328,-1.3971,-1.4219;.1507,3.5762,2.4477;1.1226,-.4356,-2.0273;-1.9771,-3.1556,1.2213;.9346,-3.517,1.5807;-1.3357,.7409,-1.4265;-.1104,-1.037,.6393;1.6041,2.2388,1.4667;1.5528,.9321,.9142;.407,2.6382,1.9762;.3173,.3608,1.0005;-.7823,1.4257,1.7839;-1.4917,-1.1227,.0314;-1.977,-.188,-.9092;-2.3284,-2.1632,.4082;-3.31,-.3238,-1.2906;-3.6133,-2.2056,-.0624;-4.1546,-1.2955,-.9039;2.4781,-2.2662,-1.8487;2.9688,-3.3944,-1.289;1.4871,-1.4864,-1.3072;2.3963,-3.7346,-.1197;.9504,-1.8318,-.0771;1.385,-3.0319,.5281;2.8742,-2.0003,-2.7414;-4.2119,-2.972,.2177;1.5364,-.2757,-2.9319;.3138,.1265,-1.7518;-1.0033,-3.2967,1.4789;-2.6349,-3.8912,1.4299;2.7133,-4.5853,.3271;-3.6587,.3615,-1.9483;-.192,-1.5401,1.6078;2.4953,2.8535,1.4798;2.4053,.4342,.4707; 368.3730999999999 AuxInfo=1/0/N:9,10,11,12,8,14,24,16,22,15,25,19,21,5,4,18,20,17,23,7,6,2,1,13/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1,22.1,23.1/rA:36nS1S1HNNO1O1CC3C3C3C3SC3C3C3NNC3NC3C3NC3C3HHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11s12;s8;s7s14;s5s14;s15;s16;s2s17s18;;s1s20;s4s20;s21;s8s22;s6s23s24;s20;s18;s4;s4;s5;s5;s23;s17;s8;s9;s10;/rC:4.1789,-4.2817,-2.0134;-5.7353,-1.3986,-1.4166;.1469,3.5792,2.4376;1.134,-.4262,-2.0225;-1.9804,-3.1501,1.2327;.926,-3.525,1.5699;-1.3351,.7331,-1.4342;-.1101,-1.038,.6373;1.6032,2.2372,1.469;1.5538,.9298,.9174;.4037,2.6389,1.9713;.3171,.3602,.9985;-.7858,1.4272,1.7743;-1.4921,-1.1243,.0314;-1.9771,-.1929,-.9127;-2.3303,-2.1616,.4138;-3.3104,-.3288,-1.2928;-3.6158,-2.2039,-.0551;-4.1564,-1.2971,-.9006;2.484,-2.2614,-1.848;2.9702,-3.3933,-1.2919;1.4926,-1.4822,-1.3066;2.3926,-3.7378,-.1265;.9508,-1.8319,-.0799;1.3807,-3.0359,.5209;2.8834,-1.9924,-2.7382;-4.2149,-2.9686,.2283;1.5454,-.2685,-2.9286;.3202,.1306,-1.7506;-1.0051,-3.2957,1.483;-2.6379,-3.8863,1.4399;2.7062,-4.5911,.3177;-3.6588,.3544,-1.9529;-.1908,-1.5415,1.6056;2.4947,2.8514,1.4858;2.4077,.4302,.4787; 368.3730999999999 AuxInfo=1/0/N:9,10,11,12,8,14,24,16,22,15,25,19,21,5,4,18,20,17,23,7,6,2,1,13/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1,22.1,23.1/rA:36nS1S1HNNO1O1CC3C3C3C3SC3C3C3NNC3NC3C3NC3C3HHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11s12;s8;s7s14;s5s14;s15;s16;s2s17s18;;s1s20;s4s20;s21;s8s22;s6s23s24;s20;s18;s4;s4;s5;s5;s23;s17;s8;s9;s10;/rC:4.1786,-4.2824,-2.0153;-5.7353,-1.3997,-1.4152;.1455,3.5792,2.4389;1.1393,-.4225,-2.021;-1.9817,-3.146,1.2397;.9212,-3.5289,1.5645;-1.3339,.7294,-1.4384;-.1093,-1.0378,.6367;1.6017,2.2384,1.4702;1.554,.9307,.9189;.4011,2.6392,1.971;.3176,.3607,.9976;-.7874,1.4266,1.7721;-1.4917,-1.1246,.0314;-1.9763,-.1952,-.9149;-2.3304,-2.1603,.4166;-3.3096,-.3314,-1.2948;-3.616,-2.2031,-.0523;-4.1562,-1.2981,-.8999;2.4861,-2.2602,-1.8482;2.9702,-3.3938,-1.2937;1.495,-1.4807,-1.3065;2.3905,-3.7397,-.1297;.9514,-1.8317,-.0811;1.3788,-3.0376,.5179;2.8867,-1.9902,-2.7375;-4.2153,-2.967,.2329;1.5461,-.2692,-2.93;.3228,.1314,-1.7511;-1.0055,-3.2942,1.4857;-2.6382,-3.884,1.4436;2.7023,-4.5943,.3135;-3.6578,.351,-1.9558;-.1899,-1.5413,1.605;2.4926,2.8534,1.4892;2.4089,.431,.4823; 368.3730999999999 AuxInfo=1/0/N:9,10,11,12,8,14,24,16,22,15,25,19,21,5,4,18,20,17,23,7,6,2,1,13/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1,22.1,23.1/rA:36nS1S1HNNO1O1CC3C3C3C3SC3C3C3NNC3NC3C3NC3C3HHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11s12;s8;s7s14;s5s14;s15;s16;s2s17s18;;s1s20;s4s20;s21;s8s22;s6s23s24;s20;s18;s4;s4;s5;s5;s23;s17;s8;s9;s10;/rC:4.1775,-4.2835,-2.0157;-5.734,-1.3983,-1.4161;.1444,3.5795,2.4387;1.1392,-.4228,-2.02;-1.9818,-3.1463,1.2395;.922,-3.5294,1.5655;-1.3324,.7304,-1.4362;-.1088,-1.038,.6381;1.6005,2.24,1.4691;1.5535,.9324,.9174;.4001,2.639,1.9719;.3183,.3605,.9984;-.7874,1.4249,1.7743;-1.4911,-1.1245,.0323;-1.9752,-.1943,-.9135;-2.3299,-2.1604,.4164;-3.3084,-.3301,-1.294;-3.6151,-2.2031,-.0535;-4.1551,-1.2972,-.9003;2.4851,-2.2613,-1.8481;2.9695,-3.3948,-1.2937;1.4947,-1.4815,-1.3058;2.3906,-3.7404,-.1292;.9516,-1.8321,-.0801;1.379,-3.0383,.5186;2.8855,-1.9911,-2.7375;-4.2146,-2.9671,.2309;1.5427,-.2722,-2.931;.3231,.1313,-1.7497;-1.0055,-3.2957,1.4843;-2.6376,-3.8861,1.4397;2.7026,-4.5948,.314;-3.6564,.3531,-1.9543;-.1894,-1.5412,1.6065;2.4901,2.8568,1.4865;2.4082,.434,.4789; 368.3730999999999 AuxInfo=1/0/N:9,10,11,12,8,14,24,16,22,15,25,19,21,5,4,18,20,17,23,7,6,2,1,13/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1,22.1,23.1/rA:36nS1S1HNNO1O1CC3C3C3C3SC3C3C3NNC3NC3C3NC3C3HHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11s12;s8;s7s14;s5s14;s15;s16;s2s17s18;;s1s20;s4s20;s21;s8s22;s6s23s24;s20;s18;s4;s4;s5;s5;s23;s17;s8;s9;s10;/rC:4.1766,-4.2846,-2.0153;-5.7332,-1.3978,-1.4175;.1449,3.5785,2.442;1.1372,-.4248,-2.0211;-1.9812,-3.1468,1.2379;.924,-3.5276,1.568;-1.3322,.7322,-1.4345;-.1086,-1.0378,.6386;1.6002,2.2408,1.4687;1.5531,.9335,.9166;.4004,2.6388,1.9738;.3184,.3606,.9989;-.7866,1.424,1.7773;-1.4908,-1.124,.0324;-1.9749,-.1931,-.9129;-2.3294,-2.1605,.4152;-3.308,-.3289,-1.2936;-3.6143,-2.2034,-.0553;-4.1544,-1.2968,-.9012;2.4836,-2.2628,-1.8484;2.969,-3.3954,-1.2932;1.4936,-1.4826,-1.306;2.3914,-3.7398,-.1277;.9517,-1.8321,-.0794;1.3801,-3.0375,.5202;2.8834,-1.9933,-2.7384;-4.2138,-2.9677,.2285;1.5395,-.2754,-2.9328;.3218,.1302,-1.7503;-1.0051,-3.2959,1.4834;-2.6365,-3.8874,1.4368;2.7041,-4.5937,.3161;-3.6561,.3548,-1.9533;-.1894,-1.5408,1.6071;2.4894,2.8582,1.4852;2.4076,.4359,.4766; 368.3730999999999 AuxInfo=1/0/N:9,10,11,12,8,14,24,16,22,15,25,19,21,5,4,18,20,17,23,7,6,2,1,13/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1,22.1,23.1/rA:36nS1S1HNNO1O1CC3C3C3C3SC3C3C3NNC3NC3C3NC3C3HHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11s12;s8;s7s14;s5s14;s15;s16;s2s17s18;;s1s20;s4s20;s21;s8s22;s6s23s24;s20;s18;s4;s4;s5;s5;s23;s17;s8;s9;s10;/rC:4.1758,-4.2853,-2.0153;-5.7326,-1.3979,-1.4185;.1451,3.5782,2.4434;1.1363,-.4256,-2.0214;-1.9809,-3.1471,1.2372;.925,-3.5266,1.5693;-1.3322,.7332,-1.4336;-.1086,-1.0376,.6388;1.6002,2.2411,1.4686;1.5529,.934,.9163;.4007,2.6388,1.9744;.3184,.3608,.9992;-.7863,1.4239,1.7785;-1.4906,-1.1238,.0324;-1.9748,-.1924,-.9124;-2.3291,-2.1606,.4147;-3.3078,-.3283,-1.2933;-3.6138,-2.2038,-.0564;-4.154,-1.2967,-.9017;2.4828,-2.2635,-1.8486;2.9686,-3.3958,-1.293;1.493,-1.483,-1.306;2.3917,-3.7395,-.1269;.9518,-1.832,-.079;1.3806,-3.037,.5211;2.8822,-1.9943,-2.7388;-4.2133,-2.9682,.2272;1.538,-.2768,-2.9335;.3213,.1298,-1.7504;-1.0048,-3.2958,1.483;-2.6358,-3.8882,1.4352;2.7046,-4.5932,.3171;-3.656,.3556,-1.9528;-.1893,-1.5406,1.6074;2.4893,2.8587,1.4847;2.4072,.4367,.4756; -2175.171049283099 -2175.207141912379 -2175.230192109079 -2175.238221696442 -2175.239360110261 -2175.238103754171 -2175.240147526073 -2175.239830128314 -2175.240449740847 -2175.240425554223 -2175.240548503014 -2175.240587797451 -2175.240609638804 -2175.240612086379 -2175.240610374166 -2175.240609321232 -2175.240612192451 -2175.240614275486 -2175.240614989851 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 S S H N N O O C C C C C S C C C N N C N C C N C C H H H H H H H H H H H 0.149121 0.147243 0.199709 0.030457 0.028767 -0.104917 -0.097755 -0.186386 -0.203828 -0.267620 -0.484212 -0.425032 0.853287 -0.141694 -0.392152 -0.250259 0.129884 0.135388 -0.613224 0.132643 -0.612781 -0.266529 0.128352 -0.141586 -0.382760 0.269677 0.269427 0.234575 0.232624 0.228319 0.234201 0.267754 0.267993 0.242271 0.180449 0.208596 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 S S H N N O O C C C C C S C C C N N C N C C N C C H H H H H H H H H H H 16.5587 16.5591 0.7612 7.5394 7.5755 8.6556 8.6261 5.8345 6.3165 5.9448 6.1656 6.4074 16.0616 5.8512 5.7536 5.9689 7.2091 7.1494 5.7959 7.1620 5.7958 5.4396 7.2362 5.9935 5.8508 0.6752 0.6763 0.6675 0.6685 0.6840 0.6650 0.6783 0.6780 0.8012 0.7888 0.8052 16.0000 16.0000 1.0000 7.0000 7.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 16.0000 6.0000 6.0000 6.0000 7.0000 7.0000 6.0000 7.0000 6.0000 6.0000 7.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.5587 -0.5591 0.2388 -0.5394 -0.5755 -0.6556 -0.6261 0.1655 -0.3165 0.0552 -0.1656 -0.4074 -0.0616 0.1488 0.2464 0.0311 -0.2091 -0.1494 0.2041 -0.1620 0.2042 0.5604 -0.2362 0.0065 0.1492 0.3248 0.3237 0.3325 0.3315 0.3160 0.3350 0.3217 0.3220 0.1988 0.2112 0.1948 1.6608 1.6600 0.9374 3.0010 3.1209 1.7362 1.7329 4.3625 4.0593 3.6901 3.8009 4.2407 2.9693 3.0691 4.2482 4.5326 3.2963 3.1954 4.0063 3.2037 4.0167 3.4228 3.2685 3.2146 4.1622 0.9034 0.9026 0.9047 0.9180 0.9233 0.9030 0.9051 0.9045 0.9370 0.9505 0.9348 1.6608 1.6600 0.9374 3.0010 3.1209 1.7362 1.7329 4.3625 4.0593 3.6901 3.8009 4.2407 2.9693 3.0691 4.2482 4.5326 3.2963 3.1954 4.0063 3.2037 4.0167 3.4228 3.2685 3.2146 4.1622 0.9034 0.9026 0.9047 0.9180 0.9233 0.9030 0.9051 0.9045 0.9370 0.9505 0.9348 -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 1.4561 0.1302 0.1019 1.4510 0.8908 0.2731 -0.1265 -0.1013 1.2660 -0.1010 0.9218 0.8379 -0.1030 -0.2028 1.5196 0.2297 0.8719 0.8941 0.1649 -0.1216 0.1197 0.1093 -0.2048 1.5061 0.4801 -0.1227 -0.2404 1.5728 -0.4098 -0.2589 0.1027 1.2539 0.6247 0.9039 -0.2020 -0.1101 0.2499 -0.2687 0.9796 -0.2914 -0.1128 0.6901 -0.2719 1.3340 1.3915 0.1388 0.2535 0.8930 1.5055 -0.2171 0.1901 0.1181 0.8463 1.2845 0.8171 -0.3814 0.1332 0.2891 0.1324 0.2907 0.1169 0.1142 0.1260 -0.1813 -0.3193 1.4913 2.0031 -0.2197 -0.2045 0.1033 1.1586 1.1428 -0.1339 -0.3831 1.2512 -0.1608 0.8743 1.2653 0.8685 1.2560 1.0720 0.8756 1.2895 1.4594 -0.1513 -0.1163 0.2105 1.1466 0.8838 1.4160 -0.1668 0.2051 0 20 0 23 1 15 1 18 2 10 3 7 3 11 3 13 3 21 3 23 3 27 3 28 4 7 4 13 4 15 4 23 4 29 4 30 5 7 5 13 5 15 5 21 5 23 5 24 6 7 6 11 6 13 6 14 6 23 7 9 7 10 7 11 7 12 7 13 7 14 7 17 7 21 7 22 7 23 7 24 7 29 7 33 7 35 8 9 8 10 8 11 8 12 8 34 9 11 9 21 9 23 9 24 9 35 10 12 11 12 11 13 11 14 11 23 11 24 11 33 11 35 12 13 12 14 12 15 12 23 13 14 13 15 13 21 13 23 13 35 14 16 15 17 15 21 15 23 16 18 16 23 16 32 17 18 17 26 19 20 19 21 19 25 20 22 21 23 21 24 21 35 22 23 22 24 22 31 23 24 23 33 23 35 0.0000000 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 S S H N N O O C C C C C S C C C N N C N C C N C C H H H H H H H H H H H -0.558702 -0.559134 0.238768 -0.539390 -0.575461 -0.655640 -0.626069 0.165489 -0.316531 0.055187 -0.165585 -0.407434 -0.061579 0.148847 0.246421 0.031100 -0.209133 -0.149366 0.204125 -0.161979 0.204199 0.560381 -0.236177 0.006546 0.149249 0.324769 0.323717 0.332462 0.331487 0.315957 0.334979 0.321660 0.322013 0.198836 0.211189 0.194801 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 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 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 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 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 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 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 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 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 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 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 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 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 -2423.4398 -2421.3832 -2421.3745 -522.1521 -522.1354 -393.5019 -393.4830 -393.1659 -393.1589 -392.3693 -392.2336 -282.0368 -282.0237 -281.4964 -281.4713 -281.4586 -281.4505 -279.4421 -279.2465 -278.9704 -278.6430 -278.6281 -278.6261 -278.0156 -218.7923 -216.7351 -216.7265 -162.6035 -162.5110 -162.5055 -160.5970 -160.5887 -160.4597 -160.4507 -160.3809 -160.3727 -29.8881 -29.8381 -28.9294 -28.8587 -27.2164 -27.0677 -25.6879 -25.6278 -25.2826 -23.6219 -22.6605 -21.9523 -20.9785 -20.7761 -20.3153 -19.0759 -19.0307 -18.7563 -18.4785 -18.4459 -17.0657 -16.6823 -16.6017 -15.9633 -15.7527 -15.4348 -15.3804 -14.7436 -14.3490 -14.2892 -14.1158 -13.9109 -13.7793 -13.7179 -13.5379 -12.7450 -12.4127 -12.3041 -12.0817 -11.8381 -11.7430 -11.5626 -11.1891 -11.1114 -10.9785 -10.7706 -10.6209 -10.3829 -9.7223 -9.1808 -8.5729 -8.4939 -8.3627 -8.3382 -7.4864 -7.3736 -7.2203 -6.7305 -6.7137 -6.6757 -6.3137 -6.1088 -1.1605 -0.9697 -0.6995 -0.6463 -0.5831 -0.1141 0.1477 0.3220 0.4145 0.6916 0.7164 0.7881 0.8246 0.8979 0.9543 1.0485 1.0738 1.1606 1.2073 1.3957 1.4928 1.5533 1.6763 1.7876 1.8898 1.9606 2.0198 2.1236 2.1676 2.2614 2.3407 2.3769 2.4208 2.5868 2.6725 2.6930 2.7683 2.8531 2.8641 2.9293 2.9734 3.0384 3.1159 3.1952 3.1968 3.3701 3.4344 3.4678 3.5398 3.5720 3.6817 3.7054 3.7452 3.7982 3.8349 3.8708 3.9516 4.0318 4.0781 4.1116 4.2185 4.2276 4.2799 4.3935 4.4250 4.5454 4.5596 4.6897 4.7004 4.7858 4.8199 4.9357 4.9828 5.0456 5.1536 5.1742 5.1815 5.2871 5.3054 5.4208 5.4869 5.5394 5.6140 5.6496 5.6823 5.7456 5.8484 5.9028 5.9831 6.0521 6.0812 6.1253 6.2379 6.3839 6.4505 6.5468 6.5731 6.6877 6.7438 6.8327 6.8940 6.9217 7.0339 7.1052 7.1732 7.1898 7.2728 7.3799 7.4591 7.4858 7.7008 7.7519 7.8175 7.8603 7.8959 8.0229 8.0664 8.1799 8.3324 8.4681 8.4814 8.6623 8.7297 8.7883 8.9018 8.9793 9.0757 9.2327 9.2718 9.5168 9.6332 9.8158 9.8848 10.0683 10.1284 10.2667 10.4561 10.5011 10.6545 10.7541 10.7934 10.8458 10.8587 10.9436 11.0276 11.0821 11.1766 11.3267 11.3847 11.4412 11.6106 11.7274 11.7437 11.8872 11.9898 12.1510 12.1876 12.3202 12.4821 12.6493 12.7636 12.8562 12.9641 12.9843 13.0189 13.1415 13.1722 13.2446 13.4866 13.7225 13.8080 13.8979 14.0191 14.0719 14.2093 14.3068 14.4089 14.6227 14.6501 14.7316 14.7872 14.8845 14.9637 15.1172 15.1711 15.1896 15.4828 15.5086 15.5256 15.6481 15.6805 15.8287 15.9045 15.9130 16.0387 16.0694 16.1691 16.3277 16.5949 16.6173 16.6579 16.7979 16.8822 17.0817 17.1757 17.3573 17.4968 17.5206 17.5990 17.6755 17.8774 18.0104 18.1157 18.1608 18.4114 18.4883 18.5644 18.6022 18.7777 19.0283 19.0916 19.1753 19.4374 19.4542 19.5320 19.7208 19.8085 19.8346 20.1436 20.2152 20.3374 20.5314 20.6477 20.7924 20.8847 21.0556 21.1328 21.2036 21.5425 21.7368 21.8112 21.9925 22.1418 22.2276 22.4944 22.7605 22.8312 22.9393 22.9925 23.2097 23.3752 23.4227 23.7293 23.8204 23.9675 24.0398 24.2852 24.4647 24.5997 24.8267 24.9304 25.1589 25.4351 25.6379 25.7647 25.9267 26.0950 26.2233 26.3437 26.6576 26.7934 27.0290 27.3445 27.6223 27.7788 28.2290 28.3973 28.5146 28.7581 29.1941 29.3712 29.4465 29.5805 29.7355 30.1415 30.4699 30.6640 30.8144 30.9633 31.4651 31.8195 32.0551 32.3240 32.5451 32.9517 32.9985 33.3057 33.4846 33.8259 34.0707 34.1294 34.2689 34.3154 34.4557 34.8006 35.2632 35.4225 35.6300 35.9960 36.1972 36.4868 36.5863 36.7458 36.9002 37.0972 37.2013 37.5695 37.8066 37.8536 38.0628 38.1076 38.3389 38.3865 38.6147 38.9324 39.0886 39.2886 39.6905 40.0619 40.2273 40.4510 40.7532 40.8247 41.3471 41.7420 41.8681 41.9073 41.9745 42.2034 42.3348 42.4941 42.5689 42.7394 42.7973 42.9972 43.0596 43.1231 43.2896 43.4122 43.5205 43.7292 44.0360 44.1549 44.2033 44.4850 44.7244 44.9135 45.0599 45.2874 45.3437 45.5597 45.6190 45.7413 45.8538 45.9206 46.0321 46.0875 46.3008 46.4124 46.5046 46.5326 46.6578 46.7230 46.8108 47.1005 47.1230 47.2374 47.3291 47.4175 47.5114 47.6698 47.7349 47.9566 48.2514 48.2902 48.6028 48.9047 48.9341 49.1681 49.2824 49.4592 49.6246 49.7025 49.9819 50.0731 50.2443 50.5135 50.6585 50.9480 51.1356 51.2753 51.5533 51.7098 51.7773 51.8877 52.3233 52.5434 52.5942 52.7850 52.9649 53.1367 53.2559 53.4291 53.5862 53.6306 53.7391 54.0108 54.0318 54.2148 54.3562 54.6099 54.7229 55.1068 55.3062 55.5522 55.6116 55.8415 55.9556 56.1777 56.2451 56.5540 56.8898 56.9785 57.4439 57.6411 57.9372 58.1458 58.4471 58.7341 58.8222 58.8688 59.1954 59.3095 59.5996 60.0974 60.2160 60.5019 61.0215 61.0785 61.2476 61.6457 61.7710 62.2129 62.3621 62.6585 62.7264 63.0107 63.3870 63.4531 63.7779 63.9782 64.2090 64.4890 64.7354 64.8898 65.2855 65.4555 65.6957 65.9319 66.0565 66.0888 66.2879 66.3760 66.7148 67.2679 67.3242 67.5634 68.3869 68.5230 68.9891 69.3746 69.8829 69.9739 70.1834 70.4500 70.8685 71.0776 71.4241 71.6454 71.7825 71.9718 72.0707 72.3578 72.5946 72.7968 73.1956 73.6340 73.7938 73.8184 74.1995 74.4232 74.6392 74.7192 74.9784 75.2678 75.5063 75.6614 75.8534 76.1338 76.4319 76.7727 76.9377 77.1670 77.5437 77.6360 77.9437 78.0037 78.1450 78.5405 78.8851 78.9126 79.3428 79.4215 79.5459 79.8492 79.9881 80.1597 80.3051 80.5122 80.8136 80.9548 81.2253 81.3199 81.6062 81.6764 81.9000 82.0291 82.3310 82.4388 82.7843 82.9357 83.2818 83.4241 83.7270 83.8961 84.0673 84.3981 84.5482 84.6403 84.7992 85.0827 85.1888 85.4926 85.6460 85.6947 85.7574 86.2003 86.3581 86.4713 86.7283 87.1207 87.3321 87.4960 87.6686 87.6941 87.9182 88.0448 88.2045 88.4086 88.5891 88.8277 88.9170 89.2066 89.4061 89.5503 89.8011 90.0030 90.1255 90.2032 90.2630 90.4704 90.7177 90.9288 91.0510 91.4029 91.5664 91.8620 92.0561 92.1732 92.1934 92.4290 92.7731 92.9703 93.1068 93.3112 93.4198 93.5044 93.6598 93.8269 93.9980 94.5828 94.6593 94.9018 95.0785 95.2661 95.4628 95.7333 95.8582 95.9664 96.3248 96.6918 96.8673 97.0192 97.2758 97.5419 98.1695 98.2319 98.5429 98.6009 99.0400 99.4357 99.6770 99.9683 100.3746 100.6926 100.8620 101.1668 101.7462 101.8191 102.4475 102.4602 102.9707 103.0410 103.2178 103.5491 103.6804 103.8693 104.4470 104.5708 104.9205 105.2084 105.5700 105.6589 106.1794 106.2961 106.5464 107.0081 107.6923 108.5522 108.9316 108.9776 109.6599 109.9627 110.4546 110.9591 111.3313 111.3722 111.7220 111.9722 112.2253 112.6679 112.9522 113.1080 113.7542 114.0652 114.7765 114.9731 115.4469 115.6287 116.0487 116.5401 116.7124 117.7467 117.8721 118.1385 118.4209 118.7450 119.2344 119.4175 120.5090 120.9026 121.0528 121.4482 121.5946 121.7871 121.8459 122.3026 123.2404 123.8790 124.0356 124.6023 124.7919 125.4783 126.0662 126.3545 126.6495 127.2372 127.3794 127.7978 128.3263 128.6373 129.1965 129.6314 130.1650 130.3217 130.5873 131.0605 131.8297 131.9849 132.4604 133.5105 133.5826 134.1195 134.6835 134.9487 135.5048 136.0697 136.5849 136.8047 136.9591 137.5536 137.7445 138.1877 138.2554 139.0715 139.1291 139.7601 140.2890 140.3867 140.7650 141.3222 141.7529 141.9252 142.2419 142.3487 142.4815 142.6699 143.0674 143.2966 143.4690 143.6673 144.0809 144.3236 144.8786 145.1424 145.3386 145.5346 146.0087 146.2211 146.3365 146.7938 147.1529 147.5198 147.8259 147.8947 148.2305 148.7052 149.6011 150.2606 150.5525 150.7672 152.0052 152.5941 153.5067 153.7142 153.8041 154.2407 155.0995 155.1549 158.1330 158.2132 160.7591 160.9279 161.7220 161.9836 164.4595 164.8086 165.7519 166.0810 166.6084 166.8063 167.7715 168.2093 169.9483 170.1151 174.8350 175.1560 176.7515 179.2112 181.9299 182.4349 186.5512 186.8699 187.5187 187.5751 195.7414 196.3747 196.6012 196.8384 245.2462 245.3357 246.5870 248.8469 248.9035 259.6929 259.8132 260.8474 263.0540 547.4473 547.4815 582.3262 604.5916 613.0421 620.3844 624.9935 626.6026 626.8190 630.9523 631.0323 631.6866 635.4746 636.3366 645.3564 645.8774 880.5107 882.6101 887.7708 888.3819 895.6064 895.9424 1205.7105 1207.4610 368.3730999999999 AuxInfo=1/0/N:9,10,11,12,8,14,24,16,22,15,25,19,21,5,4,18,20,17,23,7,6,2,1,13/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1,22.1,23.1/rA:36nS1S1HNNO1O1CC3C3C3C3SC3C3C3NNC3NC3C3NC3C3HHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11s12;s8;s7s14;s5s14;s15;s16;s2s17s18;;s1s20;s4s20;s21;s8s22;s6s23s24;s20;s18;s4;s4;s5;s5;s23;s17;s8;s9;s10;/rC:4.1753,-4.2856,-2.0155;-5.7324,-1.3982,-1.4189;.1451,3.5782,2.4436;1.1363,-.4255,-2.0213;-1.9808,-3.1469,1.2373;.9252,-3.5262,1.5696;-1.3323,.7335,-1.4334;-.1086,-1.0375,.6389;1.6003,2.2412,1.4686;1.5529,.934,.9163;.4009,2.6388,1.9747;.3184,.3608,.9994;-.7861,1.424,1.779;-1.4906,-1.1237,.0323;-1.9748,-.1924,-.9124;-2.329,-2.1606,.4146;-3.3078,-.3283,-1.2933;-3.6137,-2.204,-.0567;-4.1539,-1.2969,-.902;2.4825,-2.2637,-1.8487;2.9683,-3.3959,-1.293;1.4929,-1.483,-1.306;2.3917,-3.7394,-.1268;.9518,-1.8319,-.0789;1.3807,-3.0368,.5213;2.8818,-1.9945,-2.7389;-4.2131,-2.9684,.2269;1.5376,-.2771,-2.9336;.3213,.13,-1.7503;-1.0047,-3.2957,1.483;-2.6355,-3.8884,1.4348;2.7047,-4.5931,.3173;-3.656,.3556,-1.9528;-.1894,-1.5405,1.6074;2.4895,2.8586,1.4846;2.4072,.4368,.4755; -2175.11542501 2560.83422330 -4735.94964831 -8079.34755349 3343.39790518 -0.07527280 -4344.03337498 2168.91794997 2.00285740 97.999908409770 97.999908409770 195.999816819540 -151.904797626822 -6.951419342848 -158.856216969670 Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S H N O C 2.4900 1.2000 1.8900 1.5200 1.8500 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1851 GEPOL Volume 2666.0506 GEPOL Surface-area 1324.3045 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 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 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 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 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 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 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 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 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 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 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 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 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 -2423.0887 -2421.3791 -2421.3691 -522.1916 -522.1557 -393.4918 -393.4566 -393.1598 -393.1534 -392.2852 -392.1326 -282.0265 -282.0177 -281.4883 -281.4837 -281.4362 -281.4267 -279.3103 -279.1738 -278.7766 -278.6599 -278.5784 -278.2108 -278.1439 -218.3882 -216.7309 -216.7211 -162.2187 -162.1244 -162.0691 -160.5929 -160.5831 -160.4553 -160.4453 -160.3769 -160.3672 -29.9053 -29.8349 -28.9395 -28.8453 -27.1899 -27.0340 -25.6670 -25.5790 -24.8890 -23.5482 -22.6298 -21.9522 -20.9229 -20.5330 -20.4584 -19.0904 -19.0330 -18.8265 -18.4868 -18.4285 -17.0453 -16.6409 -16.5946 -16.0467 -15.5643 -15.3808 -15.3249 -14.8131 -14.3374 -14.2599 -14.1382 -13.9098 -13.7474 -13.6955 -13.5409 -12.7038 -12.3691 -12.2628 -11.9625 -11.8178 -11.7321 -11.2754 -11.0962 -11.0891 -10.9466 -10.7231 -10.6015 -10.4333 -10.2668 -9.5558 -8.5938 -8.4408 -8.4156 -8.3502 -7.4346 -7.2782 -7.1251 -6.7532 -6.7101 -6.7036 -6.4973 -6.1715 -1.1607 -0.9615 -0.7303 -0.5596 -0.3966 -0.1008 0.1417 0.3099 0.4359 0.6260 0.7475 0.7806 0.8110 0.8885 0.9447 1.0086 1.0417 1.2122 1.3896 1.4584 1.5036 1.5821 1.6943 1.8057 1.8884 1.9536 2.0273 2.1505 2.2881 2.3219 2.3436 2.3985 2.5743 2.5894 2.6462 2.7079 2.7496 2.8502 2.9086 2.9374 3.0248 3.1035 3.1617 3.2132 3.2821 3.4021 3.4751 3.5140 3.5811 3.6306 3.6797 3.6958 3.7100 3.8088 3.8735 3.9042 3.9612 4.0967 4.1090 4.1340 4.1976 4.3058 4.3705 4.4314 4.4698 4.5549 4.6100 4.6624 4.7210 4.7518 4.8847 4.9767 5.0405 5.1125 5.1392 5.2041 5.2742 5.3011 5.3923 5.4439 5.5052 5.5631 5.6133 5.6675 5.8438 5.8880 5.9087 5.9546 5.9799 6.0786 6.1206 6.2675 6.3304 6.3951 6.4451 6.5115 6.5955 6.6676 6.7303 6.7961 6.8740 6.9463 7.0662 7.1606 7.1996 7.3476 7.4049 7.4654 7.4949 7.5517 7.7251 7.8005 7.8148 7.8835 7.9885 8.0585 8.1060 8.1853 8.2600 8.4176 8.4711 8.5939 8.7397 8.8010 8.8671 8.9470 9.1090 9.1607 9.4032 9.4503 9.6784 9.7910 9.8607 10.0046 10.0272 10.2454 10.3113 10.4863 10.5878 10.6275 10.7176 10.8321 10.8565 10.8724 10.9497 11.1581 11.1953 11.3693 11.4555 11.4897 11.6491 11.7147 11.9075 12.0541 12.0565 12.2031 12.3685 12.5371 12.6158 12.6761 12.7866 12.8599 12.8919 13.0509 13.1106 13.1368 13.3185 13.3749 13.5774 13.8046 13.8869 13.9175 14.1143 14.1856 14.2836 14.2955 14.4841 14.5140 14.6723 14.7279 14.8226 14.9434 15.0432 15.1142 15.1701 15.2664 15.4353 15.5123 15.5872 15.7135 15.7503 15.8217 15.9811 15.9894 16.0159 16.2362 16.2886 16.5019 16.5731 16.6526 16.6999 16.8133 16.9002 17.0516 17.1110 17.1772 17.4057 17.6198 17.6629 17.6730 17.8365 17.9889 18.0931 18.1786 18.3400 18.4595 18.5963 18.7216 18.7759 18.8791 18.9582 19.0950 19.2767 19.4546 19.4986 19.6698 19.7090 19.9845 20.1261 20.1806 20.4701 20.5129 20.6248 20.7575 20.8469 21.1144 21.2632 21.3683 21.6314 21.7661 21.8270 21.9827 22.1744 22.3122 22.3479 22.5571 22.7278 22.9047 22.9442 23.1240 23.2289 23.2658 23.4323 23.8251 23.9092 23.9553 24.1121 24.4060 24.5977 24.7334 24.8519 25.0122 25.3532 25.4233 25.6534 25.9180 25.9763 26.0777 26.1668 26.5004 26.8286 26.9956 27.2633 27.4305 27.9450 28.1396 28.4177 28.6436 28.7915 28.9343 29.2574 29.4305 29.6037 30.0541 30.3410 30.5526 30.6428 30.8369 30.9366 31.1281 31.9293 32.1037 32.4426 32.6247 32.9381 33.0985 33.2713 33.4867 33.7692 33.9474 34.0362 34.3405 34.5524 34.8712 35.1825 35.3746 35.5043 35.6612 36.1889 36.2962 36.6527 36.7294 36.8413 37.0097 37.1475 37.3369 37.5917 37.8407 37.9194 38.1011 38.2306 38.5598 38.6170 38.8493 39.0513 39.1965 39.3435 39.8253 40.0662 40.3696 40.7546 41.0316 41.2278 41.2358 41.6399 41.8346 41.9404 41.9924 42.0808 42.1701 42.3874 42.5790 42.7980 42.8095 42.9991 43.2352 43.3245 43.3303 43.4982 43.6696 43.7294 43.8484 44.0390 44.3352 44.5972 44.6338 44.9224 45.0352 45.0714 45.2061 45.4950 45.5300 45.7321 45.8051 45.8419 45.8677 46.0925 46.1357 46.1844 46.3717 46.4168 46.6790 46.7705 46.8620 46.9198 46.9533 47.0810 47.2506 47.3296 47.5059 47.6454 47.7784 48.1343 48.2657 48.4382 48.5349 48.6075 49.0479 49.1152 49.2300 49.4942 49.7455 49.8146 49.9181 50.1802 50.3023 50.5183 50.7309 50.8629 50.9755 51.2393 51.5550 51.8171 52.0214 52.2402 52.3965 52.6873 52.8037 52.9662 53.1407 53.2677 53.4087 53.4809 53.6388 53.8292 53.9337 54.0849 54.1821 54.3778 54.6376 54.7356 54.9176 55.0334 55.1408 55.4374 55.5311 55.9114 55.9880 56.0873 56.2596 56.4764 56.8150 57.0031 57.2442 57.4026 57.8624 58.2070 58.3821 58.6336 58.7234 58.9446 59.1868 59.3206 59.4785 59.6429 59.8526 60.4110 60.7213 60.7965 61.0765 61.4653 61.7307 61.8833 62.3113 62.3664 62.5419 62.7241 62.8284 63.0523 63.6175 63.8545 64.2691 64.3396 64.5841 64.8057 65.2068 65.4420 65.6136 65.6638 65.9615 66.1887 66.2093 66.3450 66.6417 67.4892 67.7350 68.1296 68.4894 68.8283 69.1553 69.4393 69.6685 70.0268 70.2123 70.4419 70.9592 71.1225 71.3536 71.5674 71.6928 71.8759 72.2224 72.2587 72.4351 72.6923 73.1234 73.4505 73.5635 74.1051 74.3771 74.4761 74.6599 75.0097 75.1591 75.2526 75.3453 75.5137 75.6611 76.1315 76.2817 76.5238 76.9208 77.1407 77.4619 77.7418 77.9179 78.1425 78.1860 78.5685 78.7565 79.0543 79.2822 79.3671 79.5061 79.8307 79.8985 80.0102 80.3052 80.4937 80.8037 80.9107 81.1476 81.2032 81.4591 81.5372 81.8218 82.1478 82.3354 82.4154 82.6228 83.0061 83.1717 83.3948 83.8193 83.8470 83.9459 84.4456 84.6223 84.7074 84.7928 85.1062 85.1995 85.5673 85.7045 85.8155 86.0257 86.2990 86.3105 86.6051 86.6969 86.8828 86.9518 87.2482 87.3795 87.6374 87.6865 87.9571 88.2445 88.5093 88.6428 88.9463 89.0253 89.2032 89.4191 89.7142 89.8557 90.1051 90.2271 90.3411 90.5436 90.7658 90.9975 91.1544 91.4075 91.6171 91.8073 91.9019 92.1256 92.3287 92.5649 92.7860 92.9201 93.0913 93.1739 93.2612 93.4500 93.6055 93.8206 93.9755 94.3708 94.5507 94.6625 94.7901 95.1029 95.2049 95.2980 95.5792 95.8849 96.2109 96.4087 96.6959 96.7719 96.9409 97.3776 97.4781 97.9046 98.3533 98.5347 98.5496 98.8531 99.4775 99.7272 100.2232 100.5398 100.8085 101.3099 101.4076 101.6012 102.1035 102.3433 102.5922 102.8148 102.9730 103.2431 103.6127 103.7679 103.9620 104.3596 104.7671 105.0471 105.1712 105.5880 105.9705 106.3183 107.0085 107.2830 108.3565 108.5189 108.8067 109.0535 109.8913 110.1930 110.7198 111.1499 111.2413 111.6977 111.9463 112.3459 112.7473 113.2087 113.4213 113.8197 114.1177 114.5750 115.0927 115.2860 115.7690 115.9857 116.0631 116.6010 116.9952 117.2958 117.9495 118.1374 118.3150 118.5645 119.0476 119.4782 119.8027 120.8174 121.1446 121.2997 121.6862 122.0491 122.3136 122.8475 122.9820 123.4650 124.0775 124.3296 124.8322 125.2117 125.5449 126.3499 126.5664 127.0178 127.5925 128.2981 128.5859 129.0253 129.2489 129.8699 130.0228 130.2009 130.3843 130.7718 131.1607 132.1250 132.5501 133.3188 133.6638 133.9023 134.5893 134.7014 135.5216 135.7374 135.9774 136.7231 136.7635 137.1750 137.6372 137.7806 138.4276 138.5674 139.1593 139.2124 139.6180 140.3338 140.4676 140.9323 141.2565 141.6491 141.9198 142.1615 142.3300 142.5467 142.6769 143.1514 143.3498 143.5453 143.6126 144.2496 144.6113 144.8631 145.0481 145.2762 145.5884 146.1697 146.2554 146.6968 147.0173 147.3045 147.6678 147.7959 148.1485 148.6739 148.9742 149.5086 150.1848 150.4365 150.8862 151.9790 152.6339 153.4189 153.7420 153.8485 154.3373 154.7811 155.0050 158.1405 158.2448 160.6911 160.8412 161.5986 161.9290 164.2941 164.8649 165.5482 166.0859 166.6227 166.8102 167.6330 167.8701 169.5708 169.9308 174.6875 175.0789 177.5639 179.5447 181.7344 182.4033 186.4480 186.7981 187.3088 187.6531 195.6699 196.1374 196.4892 196.8705 245.2295 245.3471 246.5739 248.8290 248.9453 259.5393 259.7781 259.9363 261.1921 547.2986 547.4337 558.5498 607.3724 617.3620 621.0466 625.0104 626.5404 626.7178 628.6360 630.6719 631.5678 635.5736 636.0100 645.0651 645.9088 880.3721 882.1631 887.8207 888.0951 895.4519 895.8551 1205.6161 1207.2709 0.0000000 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 S S H N N O O C C C C C S C C C N N C N C C N C C H H H H H H H H H H H -0.562026 -0.559209 0.214495 -0.518853 -0.571690 -0.671433 -0.631016 -0.474996 -0.366158 0.111485 -0.053618 -0.283023 -0.086981 0.815509 0.178385 0.166447 -0.195847 -0.149344 0.200473 -0.155212 0.187481 0.290264 -0.223866 -0.107521 0.260364 0.324377 0.323555 0.329231 0.330901 0.321691 0.332285 0.320574 0.322274 0.189411 0.187169 0.204421 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 S S H N N O O C C C C C S C C C N N C N C C N C C H H H H H H H H H H H 0.146453 0.147902 0.177347 0.024886 0.021892 -0.107376 -0.093682 -0.198582 -0.244988 -0.211136 -0.421416 -0.382821 0.781737 -0.147180 -0.392082 -0.254230 0.128419 0.134159 -0.613928 0.131897 -0.613351 -0.263185 0.128554 -0.134784 -0.376912 0.269060 0.269239 0.233044 0.229221 0.226350 0.233174 0.267517 0.268252 0.244157 0.186257 0.206135 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 S S H N N O O C C C C C S C C C N N C N C C N C C H H H H H H H H H H H 16.5620 16.5592 0.7855 7.5189 7.5717 8.6714 8.6310 6.4750 6.3662 5.8885 6.0536 6.2830 16.0870 5.1845 5.8216 5.8336 7.1958 7.1493 5.7995 7.1552 5.8125 5.7097 7.2239 6.1075 5.7396 0.6756 0.6764 0.6708 0.6691 0.6783 0.6677 0.6794 0.6777 0.8106 0.8128 0.7956 16.0000 16.0000 1.0000 7.0000 7.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 16.0000 6.0000 6.0000 6.0000 7.0000 7.0000 6.0000 7.0000 6.0000 6.0000 7.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.5620 -0.5592 0.2145 -0.5189 -0.5717 -0.6714 -0.6310 -0.4750 -0.3662 0.1115 -0.0536 -0.2830 -0.0870 0.8155 0.1784 0.1664 -0.1958 -0.1493 0.2005 -0.1552 0.1875 0.2903 -0.2239 -0.1075 0.2604 0.3244 0.3236 0.3292 0.3309 0.3217 0.3323 0.3206 0.3223 0.1894 0.1872 0.2044 1.6559 1.6572 0.9447 2.9824 3.1176 1.7160 1.7840 4.3895 4.5289 3.6479 3.8737 4.4087 2.6413 1.1414 4.4164 4.2554 3.2692 3.1842 4.0254 3.1840 4.0471 4.1020 3.2691 3.4193 4.0830 0.9034 0.9027 0.9075 0.9253 0.9240 0.9061 0.9056 0.9039 0.9374 0.9583 0.9475 1.6559 1.6572 0.9447 2.9824 3.1176 1.7160 1.7840 4.3895 4.5289 3.6479 3.8737 4.4087 2.6413 1.1414 4.4164 4.2554 3.2692 3.1842 4.0254 3.1840 4.0471 4.1020 3.2691 3.4193 4.0830 0.9034 0.9027 0.9075 0.9253 0.9240 0.9061 0.9056 0.9039 0.9374 0.9583 0.9475 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 1.4526 1.4425 0.8576 0.1516 -0.1277 1.2397 0.9134 0.8301 -0.4024 1.4746 0.1697 0.8597 0.8949 0.1541 -0.2512 0.1061 1.3786 0.4354 -0.1720 1.5229 -0.2592 0.2742 -0.2778 1.4986 1.0347 0.3631 0.1191 -0.1926 0.3864 0.7838 -0.3166 1.3816 1.8300 -0.1198 0.3001 0.8778 1.7517 0.1571 0.7830 0.1736 1.0371 0.4884 -0.5015 0.1503 0.2034 0.1520 0.1640 0.2621 0.2428 -0.4532 0.1131 -0.1265 1.5754 1.8408 -0.1585 -0.3957 -0.1080 0.1695 -0.1056 1.1203 -0.1461 1.1622 -0.4696 1.2540 0.8767 1.2514 0.8706 1.2556 1.0384 0.8787 1.2874 1.7234 -0.1033 0.1075 1.1358 0.8831 1.6150 -0.3392 0.1824 0 20 1 18 2 10 3 7 3 11 3 21 3 27 3 28 4 13 4 15 4 23 4 29 4 30 5 7 5 13 5 15 5 24 6 7 6 13 6 14 6 23 7 8 7 9 7 11 7 12 7 13 7 15 7 22 7 23 7 33 7 35 8 9 8 10 8 11 8 12 8 34 9 11 9 23 9 35 10 11 10 12 11 12 11 13 11 14 11 21 11 23 11 24 11 33 11 35 12 13 12 14 12 15 13 14 13 15 13 21 13 24 13 30 13 33 14 15 14 16 14 23 15 17 15 23 16 18 16 32 17 18 17 26 19 20 19 21 19 25 20 22 21 23 21 24 22 23 22 24 22 31 23 24 23 33 23 35 -2175.240614824456 4.15256 -4.09506 0.05751 3.53002 -3.68613 -0.15611 2.44083 -2.47476 -0.03393 0.16979 0.43156