Orca 5.0.4 RELEASE 1 2 3 4 5 8s4p1d 8s4p1d 10s7p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s3p1d 4s2p1d 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 N C C C C S F F N C C C C H H H H H H H H H H H H H H H H H H H H 1 2 2 2 2 3 4 4 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 194.16080639999996 AuxInfo=1/0/N:3,4,5,11,12,13,2,10,7,8,1,9,6/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/rA:33nNCCCCSFFNCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s9;s10;s10;s10;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-1.2385,-.229,-.5949;-2.646,-.0337,-.1741;-2.9741,1.4302,.1304;-3.4669,-.5033,-1.375;-2.981,-.9046,1.0327;-.0181,.2156,.487;.0727,1.7995,-.2198;-.0995,-1.3695,1.1979;1.2851,-.2601,-.4799;2.6515,-.0248,.0409;3.5661,-.6212,-1.0291;2.9034,-.7254,1.3784;2.9356,1.4684,.1663;-1.0615,.3188,-1.4329;-2.4178,1.803,.9909;-2.747,2.0792,-.7162;-4.0357,1.5373,.3571;-3.2573,-1.5474,-1.6059;-3.2545,.0934,-2.2652;-4.532,-.4055,-1.1649;-2.7111,-1.9444,.8591;-2.4774,-.5738,1.9404;-4.0538,-.8528,1.2212;1.153,-1.2574,-.628;3.4074,-.1374,-1.9926;3.3944,-1.6932,-1.1527;4.6106,-.4903,-.747;2.6957,-1.794,1.3167;3.9454,-.603,1.6765;2.2869,-.3165,2.1796;3.9884,1.6105,.412;2.7235,1.9903,-.7649;2.3526,1.9409,.9558; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 859 RIJ-ON(X) (HFX calculated with O(N)) on functions 859 RIJ-COSX (HFX calculated with COS-X)) on IntName C8F2H20N2S_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 116 Dim 238 ENuc 1120.4222973085 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 COSX micro iterations for RIJONX calc off 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 250 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 TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 4.088e-03 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.013 sec Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 859 RIJ-ON(X) (HFX calculated with O(N)) on functions 859 RIJ-COSX (HFX calculated with COS-X)) on IntName C8F2H20N2S_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 116 Dim 238 ENuc 1120.2226609906 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 COSX micro iterations for RIJONX calc off 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 250 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 TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 4.078e-03 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.014 sec 7 6 6 6 6 16 9 9 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 194.16080639999996 AuxInfo=1/0/N:3,4,5,11,12,13,2,10,7,8,1,9,6/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/rA:33nNCCCCSFFNCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s9;s10;s10;s10;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-1.2385,-.229,-.5949;-2.646,-.0337,-.1741;-2.9741,1.4302,.1304;-3.4669,-.5033,-1.375;-2.981,-.9046,1.0327;-.0181,.2156,.487;.0727,1.7995,-.2198;-.0995,-1.3695,1.1979;1.2851,-.2601,-.4799;2.6515,-.0248,.0409;3.5661,-.6212,-1.0291;2.9034,-.7254,1.3784;2.9356,1.4684,.1663;-1.0615,.3188,-1.4329;-2.4178,1.803,.9909;-2.747,2.0792,-.7162;-4.0357,1.5373,.3571;-3.2573,-1.5474,-1.6059;-3.2545,.0934,-2.2652;-4.532,-.4055,-1.1649;-2.7111,-1.9444,.8591;-2.4774,-.5738,1.9404;-4.0538,-.8528,1.2212;1.153,-1.2574,-.628;3.4074,-.1375,-1.9926;3.3944,-1.6932,-1.1527;4.6106,-.4903,-.747;2.6957,-1.794,1.3167;3.9454,-.603,1.6765;2.2869,-.3165,2.1796;3.9884,1.6105,.412;2.7235,1.9903,-.7649;2.3526,1.9409,.9558; 0 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 194.16080639999996 AuxInfo=1/0/N:3,4,5,11,12,13,2,10,7,8,1,9,6/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/rA:33nNCCCCSFFNCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s9;s10;s10;s10;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-1.2389,-.2049,-.604;-2.6468,-.0281,-.178;-2.9858,1.4264,.1575;-3.4663,-.4803,-1.3867;-2.9711,-.9262,1.0112;-.0197,.2144,.4884;.1084,1.7999,-.2107;-.1419,-1.3705,1.1942;1.2836,-.2823,-.4668;2.652,-.031,.0429;3.5649,-.6452,-1.0183;2.9135,-.7006,1.3943;2.9305,1.4658,.1353;-1.0633,.3616,-1.4296;-2.4311,1.7855,1.0246;-2.7648,2.0945,-.6758;-4.0479,1.5205,.3876;-3.2482,-1.5176,-1.6392;-3.261,.1361,-2.265;-4.5318,-.3961,-1.1725;-2.6942,-1.9601,.8153;-2.4664,-.6105,1.9238;-4.0435,-.886,1.2045;1.1519,-1.2823,-.5948;3.3992,-.1826,-1.9909;3.3984,-1.7204,-1.1187;4.6101,-.5029,-.7441;2.7131,-1.7716,1.357;3.9556,-.5646,1.6861;2.2968,-.2776,2.188;3.9842,1.6176,.371;2.7099,1.9671,-.8051;2.3505,1.952,.9185; 194.16080639999996 AuxInfo=1/0/N:3,4,5,11,12,13,2,10,7,8,1,9,6/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/rA:33nNCCCCSFFNCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s9;s10;s10;s10;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-1.2398,-.2145,-.5987;-2.6479,-.0319,-.1753;-2.9839,1.4271,.143;-3.4666,-.4956,-1.3801;-2.978,-.9153,1.0235;-.0194,.22,.4862;.0876,1.8037,-.2204;-.1191,-1.3652,1.1945;1.2846,-.2662,-.473;2.6533,-.0265,.0419;3.565,-.633,-1.0248;2.9073,-.7143,1.3856;2.9421,1.4671,.1538;-1.0651,.3415,-1.4314;-2.4292,1.7945,1.0068;-2.7597,2.085,-.6976;-4.046,1.5267,.3705;-3.2502,-1.5361,-1.621;-3.2587,.1106,-2.2648;-4.5323,-.407,-1.1685;-2.7038,-1.9522,.8405;-2.4754,-.5904,1.9339;-4.051,-.8695,1.2129;1.1508,-1.264,-.6138;3.4039,-.1575,-1.992;3.3927,-1.7059,-1.1389;4.6105,-.4998,-.7469;2.7019,-1.7839,1.3344;3.9489,-.587,1.6828;2.2896,-.2979,2.1821;3.9969,1.6081,.3916;2.7256,1.9821,-.78;2.3657,1.9472,.9431; 194.16080639999996 AuxInfo=1/0/N:3,4,5,11,12,13,2,10,7,8,1,9,6/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/rA:33nNCCCCSFFNCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s9;s10;s10;s10;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-1.2394,-.2231,-.5948;-2.6473,-.0331,-.1744;-2.9745,1.4285,.1413;-3.4658,-.493,-1.3808;-2.9865,-.9127,1.0245;-.0187,.2077,.4908;.0868,1.7943,-.2095;-.1151,-1.3801,1.1937;1.2848,-.2732,-.4705;2.6528,-.0266,.0413;3.5656,-.6286,-1.0271;2.9113,-.7127,1.385;2.9333,1.4685,.1525;-1.0613,.3311,-1.428;-2.4188,1.793,1.0058;-2.7439,2.0838,-.6995;-4.0363,1.5358,.3666;-3.2548,-1.5349,-1.6203;-3.2524,.1112,-2.2656;-4.5315,-.3981,-1.1719;-2.7191,-1.9519,.8437;-2.4845,-.5902,1.9359;-4.0597,-.8592,1.2106;1.1552,-1.2715,-.6113;3.4003,-.1536,-1.9938;3.3985,-1.7023,-1.1412;4.6109,-.4901,-.7512;2.7129,-1.7836,1.3342;3.9519,-.5785,1.6829;2.2903,-.2998,2.1809;3.9879,1.6154,.3874;2.7113,1.9824,-.7807;2.356,1.9452,.9434; 194.16080639999996 AuxInfo=1/0/N:3,4,5,11,12,13,2,10,7,8,1,9,6/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/rA:33nNCCCCSFFNCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s9;s10;s10;s10;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-1.2392,-.216,-.5978;-2.6471,-.0328,-.1748;-2.9798,1.4268,.1447;-3.4658,-.4939,-1.3807;-2.9803,-.9163,1.023;-.0186,.217,.4866;.0893,1.801,-.2195;-.1176,-1.3679,1.1953;1.2848,-.269,-.4718;2.6529,-.0265,.0413;3.5649,-.6328,-1.0253;2.9064,-.7123,1.3862;2.9393,1.4676,.1517;-1.0646,.3397,-1.4306;-2.424,1.7916,1.0089;-2.7532,2.0848,-.6952;-4.0417,1.5294,.372;-3.2504,-1.5343,-1.6228;-3.2567,.1131,-2.2646;-4.5315,-.4043,-1.1696;-2.7092,-1.954,.8396;-2.4775,-.5936,1.9341;-4.0533,-.8672,1.2113;1.1522,-1.267,-.612;3.4027,-.1578,-1.9926;3.3939,-1.706,-1.139;4.6103,-.4981,-.7481;2.7053,-1.7827,1.3358;3.9465,-.5806,1.6869;2.2842,-.2969,2.1798;3.9944,1.6102,.3868;2.7197,1.9818,-.7819;2.3637,1.9471,.9421; -1022.479946859789 -1022.479903406925 -1022.479989621161 -1022.479974802486 -1022.479989927127 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 N C C C C S F F N C C C C H H H H H H H H H H H H H H H H H H H H -0.396891 -0.050603 -0.362612 -0.345410 -0.352245 1.124621 -0.489825 -0.491128 -0.396470 -0.051056 -0.345541 -0.363144 -0.351957 0.248393 0.132431 0.131385 0.128262 0.137846 0.124969 0.132599 0.141247 0.132456 0.126785 0.248204 0.137674 0.124947 0.132816 0.132152 0.128261 0.132033 0.126242 0.140641 0.132918 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 N C C C C S F F N C C C C H H H H H H H H H H H H H H H H H H H H 7.6835 5.9751 6.6134 6.6208 6.6142 14.7334 9.5162 9.5173 7.6824 5.9757 6.6222 6.6150 6.6117 0.6313 0.7697 0.7761 0.7889 0.7593 0.7869 0.7787 0.7555 0.7707 0.7921 0.6314 0.7596 0.7868 0.7781 0.7745 0.7887 0.7705 0.7931 0.7575 0.7696 7.0000 6.0000 6.0000 6.0000 6.0000 16.0000 9.0000 9.0000 7.0000 6.0000 6.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.6835 0.0249 -0.6134 -0.6208 -0.6142 1.2666 -0.5162 -0.5173 -0.6824 0.0243 -0.6222 -0.6150 -0.6117 0.3687 0.2303 0.2239 0.2111 0.2407 0.2131 0.2213 0.2445 0.2293 0.2079 0.3686 0.2404 0.2132 0.2219 0.2255 0.2113 0.2295 0.2069 0.2425 0.2304 2.7902 3.8431 3.6826 3.6847 3.6921 3.4062 0.8120 0.8105 2.7899 3.8431 3.6846 3.6827 3.6924 0.8468 0.9165 0.9176 0.9149 0.9092 0.9188 0.9161 0.9114 0.9180 0.9148 0.8470 0.9094 0.9187 0.9161 0.9174 0.9149 0.9165 0.9148 0.9120 0.9185 2.7902 3.8431 3.6826 3.6847 3.6921 3.4062 0.8120 0.8105 2.7899 3.8431 3.6846 3.6827 3.6924 0.8468 0.9165 0.9176 0.9149 0.9092 0.9188 0.9161 0.9114 0.9180 0.9148 0.8470 0.9094 0.9187 0.9161 0.9174 0.9149 0.9165 0.9148 0.9120 0.9185 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9133 1.0333 0.7947 0.9815 0.9837 0.9863 0.9193 0.9234 0.9160 0.9192 0.9256 0.9228 0.9167 0.9197 0.9177 0.6341 0.6325 1.0329 0.9142 0.7944 0.9835 0.9813 0.9862 0.9191 0.9254 0.9229 0.9225 0.9160 0.9197 0.9177 0.9177 0.9191 0 1 0 5 0 13 1 2 1 3 1 4 2 14 2 15 2 16 3 17 3 18 3 19 4 20 4 21 4 22 5 6 5 7 5 8 8 9 8 23 9 10 9 11 9 12 10 24 10 25 10 26 11 27 11 28 11 29 12 30 12 31 12 32 -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 N C C C C S F F N C C C C H H H H H H H H H H H H H H H H H H H H -0.683518 0.024905 -0.613445 -0.620768 -0.614199 1.266552 -0.516188 -0.517321 -0.682409 0.024332 -0.622176 -0.614990 -0.611749 0.368658 0.230297 0.223887 0.211069 0.240708 0.213097 0.221308 0.244459 0.229336 0.207854 0.368584 0.240446 0.213212 0.221920 0.225469 0.211307 0.229538 0.206910 0.242475 0.230441 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 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 -2442.8098 -680.9693 -680.9481 -398.9217 -398.9146 -285.6383 -285.6277 -283.9147 -283.9142 -283.7121 -283.7053 -283.6304 -283.6126 -228.0699 -170.7460 -170.5936 -170.4700 -34.2150 -33.6362 -28.8317 -27.7011 -24.7100 -23.6125 -21.4120 -21.2079 -21.0540 -21.0299 -20.5757 -17.6107 -17.2530 -16.4814 -15.2604 -15.0901 -14.5585 -14.4749 -13.8809 -13.7673 -13.3490 -13.2732 -12.7410 -12.4982 -12.3078 -12.1234 -11.9199 -11.7974 -11.6502 -11.5178 -11.3948 -11.3839 -11.3282 -11.0111 -10.8553 -10.7076 -10.5194 -10.2755 -9.3128 -8.6739 -8.0651 0.9776 2.9336 3.1082 3.3639 3.8053 4.5489 4.6165 4.7476 4.8961 5.2765 5.3535 5.5336 5.5708 5.8334 6.0273 6.0586 6.2158 6.2942 6.3302 6.5651 6.6654 6.9220 6.9930 7.0501 7.1023 7.1703 7.4852 7.5692 7.6500 7.7341 8.1247 12.3441 13.2942 13.4535 13.6957 13.8091 13.9243 14.1348 14.3840 14.6515 14.7231 15.2877 16.1002 16.3349 16.5540 16.7229 16.7773 17.1853 17.3080 17.7087 18.1693 18.6330 19.1648 19.3624 19.8155 20.0798 21.5618 21.6435 21.8081 23.2630 23.4005 24.2974 24.3429 24.9516 26.3105 26.4768 27.0426 27.1254 27.2456 27.6652 27.7233 27.7480 27.9926 28.0022 28.1261 28.1935 28.5357 28.5822 28.8715 28.9072 29.0808 29.5040 29.6905 29.7205 29.9300 30.0105 30.2745 30.4580 30.5103 31.4970 33.6659 34.4308 35.7005 36.0593 36.2517 36.3451 36.6674 36.6862 37.0325 37.0899 37.4906 37.5303 37.6809 38.9888 39.4763 40.0001 40.4555 40.7123 41.4547 42.3570 43.0178 44.0057 44.4147 44.5145 47.3309 47.6585 48.2803 48.2964 48.5978 48.6769 48.8301 49.3861 49.8418 49.9369 51.4339 51.6926 52.0318 52.1498 52.5834 52.8538 53.2612 54.0815 57.6507 57.7376 57.8718 58.0371 59.0533 59.1201 59.9934 60.3805 61.0306 61.9879 62.3456 62.9195 63.1255 63.4368 63.4983 63.5862 63.6713 63.7291 64.2623 64.4056 64.8765 65.2181 67.1626 67.8300 72.4514 72.6539 73.7514 74.0062 74.4761 74.7849 74.8505 75.2195 76.1959 77.6189 78.6039 83.7624 369.5887 369.6481 377.5512 377.6735 377.9996 378.0264 383.9589 384.3214 523.0061 527.8370 889.5445 894.7677 194.16080639999996 AuxInfo=1/0/N:3,4,5,11,12,13,2,10,7,8,1,9,6/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/rA:33nNCCCCSFFNCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s9;s10;s10;s10;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-1.2394,-.2155,-.5974;-2.6475,-.0327,-.1749;-2.9807,1.4267,.145;-3.4657,-.4936,-1.3812;-2.981,-.9166,1.0225;-.019,.2165,.4873;.0888,1.8008,-.2183;-.1196,-1.3691,1.1945;1.2846,-.2693,-.4706;2.6532,-.0265,.0416;3.5644,-.6333,-1.0252;2.908,-.7115,1.3868;2.9403,1.4676,.151;-1.0645,.3403,-1.4302;-2.4253,1.7913,1.0096;-2.7538,2.0851,-.6946;-4.0427,1.5293,.372;-3.2498,-1.5338,-1.6238;-3.2566,.1139,-2.2647;-4.5315,-.4045,-1.1704;-2.7098,-1.9543,.8389;-2.4786,-.5941,1.9338;-4.054,-.8675,1.2104;1.1521,-1.2673,-.6114;3.4017,-.1585,-1.9925;3.3931,-1.7065,-1.1386;4.61,-.4988,-.7486;2.708,-1.7821,1.3369;3.9481,-.5787,1.6872;2.2857,-.2962,2.1803;3.9959,1.6097,.3845;2.7195,1.9815,-.7824;2.3661,1.9476,.9422; -1022.52531325 1120.42229731 -2142.94761056 -3632.33840037 1489.39078982 -2039.72911057 1017.20379732 2.00523151 58.000042322592 58.000042322592 116.000084645183 -59.795838636980 -5.218066293111 -65.013904930091 -0.020790285 -0.020783970 -0.020778683 -0.020783060 -0.020783424 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 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 -2442.8098 -680.9681 -680.9518 -398.9132 -398.9070 -285.6369 -285.6310 -283.9145 -283.9124 -283.7159 -283.7114 -283.6218 -283.6070 -228.0696 -170.7460 -170.5934 -170.4695 -34.2161 -33.6372 -28.8316 -27.7029 -24.7137 -23.6181 -21.4099 -21.2089 -21.0530 -21.0265 -20.5746 -17.6044 -17.2674 -16.4873 -15.2523 -15.0889 -14.5675 -14.4777 -13.8797 -13.7677 -13.3509 -13.2778 -12.7311 -12.4952 -12.3098 -12.1322 -11.9160 -11.7980 -11.6496 -11.5181 -11.3928 -11.3836 -11.3329 -11.0097 -10.8554 -10.7092 -10.5181 -10.2797 -9.3230 -8.6593 -8.0519 1.0058 2.9341 3.0956 3.3646 3.8139 4.5594 4.6143 4.7474 4.8982 5.2817 5.3570 5.5426 5.5746 5.8314 6.0216 6.0594 6.2154 6.2944 6.3299 6.5616 6.6659 6.9280 6.9975 7.0395 7.1130 7.1718 7.4868 7.5869 7.6557 7.7278 8.1264 12.3259 13.2872 13.4677 13.6962 13.8305 13.9273 14.1393 14.3814 14.6495 14.7342 15.2980 16.0806 16.3279 16.5450 16.7423 16.7774 17.1914 17.3081 17.6942 18.1651 18.6216 19.1738 19.3613 19.8166 20.0781 21.5375 21.6404 21.7847 23.2603 23.4200 24.3035 24.3358 24.9600 26.3089 26.4776 27.0895 27.1467 27.2462 27.6670 27.7292 27.7508 27.9895 28.0064 28.1304 28.1947 28.5352 28.5845 28.8659 28.9029 29.0800 29.5091 29.6914 29.7253 29.9266 30.0151 30.2553 30.4797 30.5324 31.5147 33.6426 34.4407 35.7003 36.0815 36.2483 36.3340 36.6213 36.7047 37.0565 37.0775 37.4712 37.5363 37.6932 39.0031 39.4923 40.0008 40.4252 40.7139 41.4207 42.2327 43.0463 44.0284 44.4315 44.5649 47.3423 47.6381 48.2582 48.3980 48.5966 48.6843 48.8253 49.3920 49.8292 49.9639 51.3967 51.6900 52.0415 52.1349 52.6125 52.8325 53.2654 54.1042 57.6595 57.7621 57.8676 58.0446 59.0434 59.1457 59.9914 60.3501 61.0136 61.9801 62.3504 62.9178 63.1262 63.4466 63.5016 63.5777 63.6884 63.7290 64.2685 64.4288 64.8553 65.2643 67.1555 67.8307 72.4580 72.6786 73.7447 74.0260 74.4946 74.7721 74.8427 75.2252 76.1766 77.6252 78.6061 83.7369 369.5896 369.6494 377.5488 377.6664 378.0116 378.0305 383.9590 384.3187 522.9875 527.8363 889.5287 894.7584 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 N C C C C S F F N C C C C H H H H H H H H H H H H H H H H H H H H -0.684158 0.025203 -0.613375 -0.620706 -0.613910 1.267905 -0.516510 -0.517393 -0.683839 0.025470 -0.622165 -0.614791 -0.611964 0.368760 0.230014 0.223767 0.211356 0.240763 0.213036 0.221246 0.244089 0.229623 0.207368 0.368911 0.240475 0.213203 0.221881 0.225218 0.211618 0.229223 0.206591 0.242536 0.230554 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 N C C C C S F F N C C C C H H H H H H H H H H H H H H H H H H H H -0.397023 -0.050426 -0.362495 -0.345403 -0.352211 1.124383 -0.489953 -0.490864 -0.397019 -0.050427 -0.345550 -0.362927 -0.351980 0.248474 0.132316 0.131277 0.128413 0.137885 0.124910 0.132565 0.141088 0.132597 0.126504 0.248428 0.137744 0.124883 0.132809 0.131947 0.128428 0.131908 0.126081 0.140636 0.133002 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 N C C C C S F F N C C C C H H H H H H H H H H H H H H H H H H H H 7.6842 5.9748 6.6134 6.6207 6.6139 14.7321 9.5165 9.5174 7.6838 5.9745 6.6222 6.6148 6.6120 0.6312 0.7700 0.7762 0.7886 0.7592 0.7870 0.7788 0.7559 0.7704 0.7926 0.6311 0.7595 0.7868 0.7781 0.7748 0.7884 0.7708 0.7934 0.7575 0.7694 7.0000 6.0000 6.0000 6.0000 6.0000 16.0000 9.0000 9.0000 7.0000 6.0000 6.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.6842 0.0252 -0.6134 -0.6207 -0.6139 1.2679 -0.5165 -0.5174 -0.6838 0.0255 -0.6222 -0.6148 -0.6120 0.3688 0.2300 0.2238 0.2114 0.2408 0.2130 0.2212 0.2441 0.2296 0.2074 0.3689 0.2405 0.2132 0.2219 0.2252 0.2116 0.2292 0.2066 0.2425 0.2306 2.7910 3.8431 3.6818 3.6847 3.6932 3.4075 0.8118 0.8105 2.7906 3.8424 3.6847 3.6820 3.6931 0.8470 0.9164 0.9176 0.9150 0.9092 0.9188 0.9162 0.9117 0.9182 0.9148 0.8470 0.9093 0.9187 0.9161 0.9172 0.9149 0.9164 0.9148 0.9121 0.9185 2.7910 3.8431 3.6818 3.6847 3.6932 3.4075 0.8118 0.8105 2.7906 3.8424 3.6847 3.6820 3.6931 0.8470 0.9164 0.9176 0.9150 0.9092 0.9188 0.9162 0.9117 0.9182 0.9148 0.8470 0.9093 0.9187 0.9161 0.9172 0.9149 0.9164 0.9148 0.9121 0.9185 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9128 1.0342 0.7946 0.9814 0.9837 0.9866 0.9194 0.9234 0.9163 0.9192 0.9256 0.9228 0.9168 0.9196 0.9174 0.6338 0.6321 1.0341 0.9133 0.7942 0.9836 0.9812 0.9863 0.9191 0.9254 0.9229 0.9228 0.9163 0.9196 0.9175 0.9177 0.9192 0 1 0 5 0 13 1 2 1 3 1 4 2 14 2 15 2 16 3 17 3 18 3 19 4 20 4 21 4 22 5 6 5 7 5 8 8 9 8 23 9 10 9 11 9 12 10 24 10 25 10 26 11 27 11 28 11 29 12 30 12 31 12 32 -0.020780791 -1022.479992359035 0.09386 -0.08422 0.00964 -1.35211 1.18025 -0.17185 -3.07762 2.69343 -0.38419 0.42098 1.07006