Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 F C N C C C C C F N C C C C C H H H H H H H H H H H H 1 2 3 2 2 2 2 2 1 3 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 198.12790639999992 AuxInfo=1/0/N:6,13,5,7,12,14,4,8,11,15,2,1,9,3,10/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:27nFCNC3C3CC3C3FNC3C3CC3C3HHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s2;s10;s11;s12;s13;s10s14;s4;s5;s6;s6;s7;s8;s11;s12;s13;s13;s14;s15;/rC:-.2669,-1.6502,-1.8821;-.1745,-1.2495,-.5841;-1.2315,-.3567,-.3178;-2.4331,-.4107,-1.0332;-3.5126,.2732,-.6687;-3.5639,1.1631,.5364;-2.3068,1.0018,1.3357;-1.2599,.2988,.9189;-.2962,-2.3994,.1355;1.0845,-.6814,-.3025;2.1805,-1.481,.0433;3.4233,-1.013,.0806;3.7888,.4025,-.2478;2.5876,1.1229,-.7797;1.3673,.5993,-.794;-2.4384,-1.0329,-1.9133;-4.3962,.1817,-1.2856;-4.4395,.9243,1.1505;-3.7027,2.2106,.24;-2.2388,1.4809,2.3028;-.3671,.2073,1.5198;1.9638,-2.507,.2929;4.2082,-1.6983,.3708;4.6037,.4258,-.9803;4.1877,.9157,.6365;2.7106,2.123,-1.1727;.5224,1.1493,-1.1811; 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 867 RIJ-ON(X) (HFX calculated with O(N)) on functions 867 RIJ-COSX (HFX calculated with COS-X)) on IntName C11F2H12N2_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 110 Dim 249 ENuc 1032.5760575165 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 1.827e-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 0.015 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 867 RIJ-ON(X) (HFX calculated with O(N)) on functions 867 RIJ-COSX (HFX calculated with COS-X)) on IntName C11F2H12N2_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 110 Dim 249 ENuc 1032.4830052328 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 1.823e-03 Time for diagonalization 0.007 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 9 6 7 6 6 6 6 6 9 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 198.12790639999992 AuxInfo=1/0/N:6,13,5,7,12,14,4,8,11,15,2,1,9,3,10/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:27nFCNC3C3CC3C3FNC3C3CC3C3HHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s2;s10;s11;s12;s13;s10s14;s4;s5;s6;s6;s7;s8;s11;s12;s13;s13;s14;s15;/rC:-.2669,-1.6502,-1.8821;-.1745,-1.2495,-.5841;-1.2315,-.3567,-.3178;-2.4331,-.4107,-1.0332;-3.5126,.2732,-.6687;-3.5639,1.1631,.5365;-2.3068,1.0018,1.3357;-1.2599,.2988,.9189;-.2962,-2.3994,.1355;1.0845,-.6814,-.3025;2.1805,-1.481,.0433;3.4233,-1.013,.0806;3.7888,.4025,-.2478;2.5876,1.1229,-.7797;1.3673,.5993,-.794;-2.4384,-1.0329,-1.9133;-4.3962,.1817,-1.2856;-4.4395,.9243,1.1505;-3.7027,2.2106,.24;-2.2388,1.4809,2.3028;-.3671,.2073,1.5198;1.9638,-2.507,.2929;4.2082,-1.6983,.3708;4.6037,.4258,-.9803;4.1877,.9157,.6365;2.7106,2.123,-1.1727;.5224,1.1493,-1.1811; 0 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 198.12790639999992 AuxInfo=1/0/N:6,13,5,7,12,14,4,8,11,15,2,1,9,3,10/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:27nFCNC3C3CC3C3FNC3C3CC3C3HHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s2;s10;s11;s12;s13;s10s14;s4;s5;s6;s6;s7;s8;s11;s12;s13;s13;s14;s15;/rC:-.2644,-1.6505,-1.8786;-.1741,-1.2482,-.5813;-1.2311,-.3539,-.3174;-2.4317,-.4085,-1.0345;-3.5124,.2737,-.6706;-3.5664,1.1617,.5358;-2.3107,1.0001,1.337;-1.2625,.2989,.9206;-.2974,-2.3968,.1397;1.085,-.6795,-.2984;2.181,-1.4803,.0448;3.4245,-1.0138,.0787;3.7909,.4008,-.2518;2.5892,1.1225,-.7806;1.3683,.6003,-.7916;-2.4349,-1.0289,-1.9158;-4.3949,.1824,-1.289;-4.443,.9213,1.148;-3.7059,2.2096,.2408;-2.2447,1.4776,2.305;-.3705,.2072,1.5226;1.9637,-2.5057,.2962;4.2092,-1.6998,.3677;4.6036,.4225,-.9869;4.1936,.914,.6308;2.7124,2.1223,-1.1741;.5231,1.1512,-1.1767; 198.12790639999992 AuxInfo=1/0/N:6,13,5,7,12,14,4,8,11,15,2,1,9,3,10/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:27nFCNC3C3CC3C3FNC3C3CC3C3HHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s2;s10;s11;s12;s13;s10s14;s4;s5;s6;s6;s7;s8;s11;s12;s13;s13;s14;s15;/rC:-.2495,-1.6522,-1.8538;-.1708,-1.239,-.5608;-1.2276,-.3369,-.3132;-2.4204,-.3943,-1.0429;-3.5097,.2769,-.6839;-3.5825,1.1521,.5306;-2.3354,.9899,1.3446;-1.2778,.3007,.9318;-.3034,-2.3789,.1703;1.0878,-.6679,-.2708;2.1838,-1.4764,.0546;3.4316,-1.0204,.0646;3.8038,.3893,-.279;2.5983,1.1206,-.785;1.3734,.6078,-.773;-2.4097,-1.0036,-1.9319;-4.3845,.187,-1.3131;-4.465,.9005,1.1299;-3.7263,2.2022,.2451;-2.2833,1.4573,2.3183;-.3912,.2091,1.5416;1.9626,-2.4986,.316;4.2153,-1.7111,.3439;4.6007,.4004,-1.0318;4.232,.9014,.5922;2.722,2.1193,-1.1806;.5259,1.1654,-1.1428; 198.12790639999992 AuxInfo=1/0/N:6,13,5,7,12,14,4,8,11,15,2,1,9,3,10/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:27nFCNC3C3CC3C3FNC3C3CC3C3HHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s2;s10;s11;s12;s13;s10s14;s4;s5;s6;s6;s7;s8;s11;s12;s13;s13;s14;s15;/rC:-.2476,-1.6549,-1.8487;-.1703,-1.2388,-.5566;-1.2272,-.3364,-.3118;-2.4186,-.3927,-1.0442;-3.5086,.2781,-.6868;-3.5844,1.1514,.5289;-2.3386,.9891,1.345;-1.28,.3006,.9337;-.3034,-2.3774,.1767;1.0879,-.6673,-.2665;2.1848,-1.4765,.0551;3.4329,-1.0214,.061;3.8052,.3879,-.2838;2.5982,1.1208,-.784;1.373,.6089,-.7682;-2.4057,-1.0005,-1.9342;-4.3819,.1893,-1.3184;-4.4679,.8985,1.1261;-3.7279,2.2018,.2444;-2.2884,1.456,2.3191;-.3942,.2093,1.5448;1.9637,-2.4985,.3175;4.2171,-1.7128,.338;4.5987,.3985,-1.0401;4.2376,.8992,.5857;2.7211,2.1202,-1.1784;.5246,1.1681,-1.1336; 198.12790639999992 AuxInfo=1/0/N:6,13,5,7,12,14,4,8,11,15,2,1,9,3,10/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:27nFCNC3C3CC3C3FNC3C3CC3C3HHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s2;s10;s11;s12;s13;s10s14;s4;s5;s6;s6;s7;s8;s11;s12;s13;s13;s14;s15;/rC:-.2415,-1.6712,-1.8241;-.1681,-1.2413,-.5359;-1.2264,-.3398,-.302;-2.409,-.3865,-1.0495;-3.5009,.2862,-.7016;-3.5902,1.1512,.5194;-2.3517,.986,1.3463;-1.2902,.2968,.9441;-.3007,-2.3745,.2076;1.0881,-.667,-.2476;2.1899,-1.4775,.0562;3.4387,-1.0248,.0435;3.8094,.3839,-.3063;2.5944,1.1225,-.7779;1.3686,.6132,-.7451;-2.3864,-.9874,-1.944;-4.3661,.2059,-1.3457;-4.479,.8935,1.1061;-3.7304,2.2031,.2397;-2.3098,1.4521,2.3213;-.4091,.2048,1.5621;1.971,-2.4991,.3222;4.2256,-1.7176,.3095;4.5864,.3933,-1.0791;4.2606,.8912,.5558;2.7118,2.1257,-1.1647;.5152,1.1779,-1.0897; 198.12790639999992 AuxInfo=1/0/N:6,13,5,7,12,14,4,8,11,15,2,1,9,3,10/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:27nFCNC3C3CC3C3FNC3C3CC3C3HHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s2;s10;s11;s12;s13;s10s14;s4;s5;s6;s6;s7;s8;s11;s12;s13;s13;s14;s15;/rC:-.2429,-1.6753,-1.8236;-.1683,-1.2447,-.5355;-1.2272,-.3445,-.3003;-2.4088,-.3873,-1.0493;-3.4991,.2887,-.7027;-3.5875,1.1537,.5185;-2.3495,.9864,1.3458;-1.2897,.2938,.9449;-.2986,-2.378,.2085;1.0876,-.6691,-.2489;2.1904,-1.478,.0553;3.4385,-1.0234,.0434;3.8073,.3859,-.306;2.5912,1.1232,-.7767;1.3661,.612,-.7446;-2.3869,-.9884,-1.9437;-4.3637,.211,-1.3479;-4.4769,.8972,1.1048;-3.7258,2.2058,.2388;-2.3068,1.4536,2.3202;-.4092,.1999,1.5635;1.9728,-2.5,.3209;4.2262,-1.7151,.3097;4.5839,.3966,-1.0792;4.2582,.8934,.5561;2.7069,2.1271,-1.1622;.5119,1.1758,-1.0889; 198.12790639999992 AuxInfo=1/0/N:6,13,5,7,12,14,4,8,11,15,2,1,9,3,10/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:27nFCNC3C3CC3C3FNC3C3CC3C3HHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s2;s10;s11;s12;s13;s10s14;s4;s5;s6;s6;s7;s8;s11;s12;s13;s13;s14;s15;/rC:-.2478,-1.6867,-1.8218;-.169,-1.2555,-.5341;-1.2301,-.3592,-.2937;-2.4073,-.3884,-1.049;-3.4922,.2986,-.7068;-3.5782,1.1619,.5155;-2.3436,.9856,1.3458;-1.2894,.2818,.9493;-.2924,-2.3892,.2107;1.0863,-.6754,-.2528;2.192,-1.4787,.0539;3.4378,-1.0179,.0444;3.8004,.3927,-.3057;2.581,1.1249,-.7754;1.3585,.6074,-.7456;-2.3873,-.9894,-1.9435;-4.3543,.2303,-1.3561;-4.4706,.9093,1.0996;-3.7106,2.2155,.238;-2.2989,1.4544,2.3193;-.4121,.1798,1.5709;1.9789,-2.5017,.3195;4.2283,-1.7056,.313;4.576,.4063,-1.0802;4.2509,.9024,.5555;2.6918,2.13,-1.159;.502,1.1671,-1.0909; 198.12790639999992 AuxInfo=1/0/N:6,13,5,7,12,14,4,8,11,15,2,1,9,3,10/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:27nFCNC3C3CC3C3FNC3C3CC3C3HHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s2;s10;s11;s12;s13;s10s14;s4;s5;s6;s6;s7;s8;s11;s12;s13;s13;s14;s15;/rC:-.2486,-1.6909,-1.8198;-.1691,-1.2596,-.5325;-1.231,-.3641,-.2911;-2.4062,-.3882,-1.0495;-3.4892,.3027,-.7093;-3.5751,1.1649,.514;-2.3424,.9845,1.3464;-1.2901,.277,.9516;-.2903,-2.3928,.213;1.0858,-.6776,-.2525;2.1929,-1.479,.0542;3.438,-1.016,.0441;3.7981,.3949,-.3071;2.577,1.1254,-.7753;1.3554,.6058,-.7448;-2.3864,-.9885,-1.9444;-4.3501,.2383,-1.3607;-4.4691,.9137,1.0962;-3.7047,2.2191,.2376;-2.2977,1.4531,2.32;-.4142,.172,1.5748;1.9817,-2.5022,.3204;4.2297,-1.7022,.3128;4.5724,.4092,-1.0829;4.2496,.9056,.553;2.6858,2.131,-1.1583;.4979,1.1644,-1.0891; -733.970801215277 -733.970810872843 -733.970840609249 -733.970843683559 -733.970838645574 -733.970834791844 -733.970816350009 -733.970807313263 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 F C N C C C C C F N C C C C C H H H H H H H H H H H H -0.162818 0.317310 -0.101649 -0.065701 -0.186791 -0.230613 -0.182452 -0.068719 -0.163588 -0.102215 -0.065710 -0.185847 -0.230699 -0.182568 -0.068585 0.150009 0.138981 0.131081 0.129454 0.139391 0.151397 0.149833 0.138949 0.131160 0.129558 0.139368 0.151466 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 F C N C C C C C F N C C C C C H H H H H H H H H H H H 9.3254 4.9141 7.6417 5.9613 6.3297 6.4331 6.3220 5.9733 9.3263 7.6399 5.9611 6.3285 6.4334 6.3224 5.9723 0.7347 0.7770 0.7732 0.7714 0.7767 0.7249 0.7350 0.7772 0.7731 0.7714 0.7767 0.7243 9.0000 6.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 9.0000 7.0000 6.0000 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 -0.3254 1.0859 -0.6417 0.0387 -0.3297 -0.4331 -0.3220 0.0267 -0.3263 -0.6399 0.0389 -0.3285 -0.4334 -0.3224 0.0277 0.2653 0.2230 0.2268 0.2286 0.2233 0.2751 0.2650 0.2228 0.2269 0.2286 0.2233 0.2757 1.0846 3.9378 3.1394 3.7211 3.8033 3.7173 3.8251 3.7118 1.0828 3.1379 3.7215 3.8038 3.7172 3.8254 3.7096 0.8977 0.9218 0.8942 0.8898 0.9217 0.8875 0.8977 0.9217 0.8940 0.8898 0.9218 0.8867 1.0846 3.9378 3.1394 3.7211 3.8033 3.7173 3.8251 3.7118 1.0828 3.1379 3.7215 3.8038 3.7172 3.8254 3.7096 0.8977 0.9218 0.8942 0.8898 0.9217 0.8875 0.8977 0.9217 0.8940 0.8898 0.9218 0.8867 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9595 0.9792 0.9582 0.9805 0.9845 0.9713 1.8294 0.8960 0.9894 0.9222 0.9908 0.9060 0.9005 1.8504 0.9219 0.8887 0.9830 0.9710 1.8305 0.8962 0.9896 0.9220 0.9908 0.9055 0.9007 1.8507 0.9219 0.8884 0 1 1 2 1 8 1 9 2 3 2 7 3 4 3 15 4 5 4 16 5 6 5 17 5 18 6 7 6 19 7 20 9 10 9 14 10 11 10 21 11 12 11 22 12 13 12 23 12 24 13 14 13 25 14 26 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 F C N C C C C C F N C C C C C H H H H H H H H H H H H -0.325364 1.085894 -0.641700 0.038685 -0.329673 -0.433107 -0.322003 0.026662 -0.326283 -0.639855 0.038940 -0.328464 -0.433351 -0.322422 0.027707 0.265279 0.222960 0.226772 0.228595 0.223296 0.275143 0.264974 0.222815 0.226941 0.228620 0.223273 0.275664 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -683.4654 -683.4513 -399.6882 -399.6850 -290.7668 -285.2341 -285.2305 -285.2262 -285.2252 -284.2939 -284.2915 -284.1208 -284.1169 -284.1003 -284.0979 -38.2067 -36.2299 -30.2073 -29.0823 -25.0478 -24.4155 -23.4694 -23.3776 -22.0230 -20.6103 -19.6096 -19.2575 -19.2434 -17.9593 -17.7695 -17.2405 -15.7748 -15.5086 -14.7977 -14.5781 -14.3775 -14.3157 -14.1616 -13.7228 -13.6688 -13.4177 -13.3823 -13.2937 -13.0217 -12.6377 -11.9332 -11.6392 -11.6173 -11.5552 -10.7210 -10.7024 -8.7496 -8.5904 -6.6109 -6.4911 0.6498 1.0584 2.2813 2.3937 3.9489 4.0687 4.8870 4.9457 5.0648 5.0835 5.4110 5.6140 5.8446 6.0068 6.1358 6.1959 6.3388 6.4626 6.5527 6.6025 7.7749 7.9046 8.3906 8.6575 8.9579 9.3732 9.4563 9.7624 11.6705 11.7665 12.2436 12.3063 12.7657 13.3829 14.0124 14.3801 14.5453 14.5651 14.8883 15.3944 15.5876 15.9264 16.2896 16.2903 16.4727 16.6047 17.0705 17.1504 17.6579 17.9155 18.1670 18.8077 18.9258 19.0502 19.2586 20.4317 20.8072 20.9609 21.1345 23.0193 23.4222 24.6810 24.8508 25.2564 25.3667 25.7532 25.8980 26.2283 26.4494 26.5175 26.6814 26.7650 27.1016 27.2550 27.3300 28.2041 28.3768 28.4145 28.5717 29.0732 29.5272 30.0929 30.1035 30.6712 31.0765 31.1798 31.6759 31.7938 32.1015 33.0083 33.0347 33.1053 34.1631 34.5879 34.7205 35.3043 35.8786 36.4316 37.1800 37.8037 38.7344 38.8884 39.2115 39.6272 40.3955 41.1222 41.7378 41.7882 42.0292 42.1477 42.3397 42.8139 42.8762 43.5306 45.4512 46.7768 46.8583 48.3116 49.4045 49.4898 49.5673 49.8247 50.9856 52.1836 52.2290 53.4847 54.1859 54.2864 55.3971 55.4581 55.8533 56.6551 56.7654 56.9665 57.4832 58.0345 58.2257 58.8593 59.1071 59.3665 59.5689 60.2639 60.4447 60.9701 61.2569 61.8491 62.9714 64.0651 65.3847 66.0476 66.1266 66.4832 66.6465 67.2124 67.5179 69.1215 69.2456 69.6045 71.7338 71.8802 72.3521 73.2868 73.3320 73.5707 74.3685 74.7101 75.2863 76.5408 76.6816 77.6810 78.6298 80.2546 80.7594 84.1302 86.1087 86.6226 87.7890 91.8947 92.8973 365.0316 365.6547 369.0525 369.5755 378.8904 379.1123 383.6081 386.3911 386.7490 387.5821 387.7722 529.0411 529.1896 896.5775 900.4103 198.12790639999992 AuxInfo=1/0/N:6,13,5,7,12,14,4,8,11,15,2,1,9,3,10/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:27nFCNC3C3CC3C3FNC3C3CC3C3HHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s2;s10;s11;s12;s13;s10s14;s4;s5;s6;s6;s7;s8;s11;s12;s13;s13;s14;s15;/rC:-.2488,-1.692,-1.8189;-.1691,-1.2609,-.5317;-1.2315,-.3661,-.2899;-2.4056,-.3878,-1.0499;-3.488,.3046,-.7104;-3.574,1.166,.5134;-2.3426,.9835,1.3471;-1.2908,.2746,.953;-.2893,-2.3941,.2138;1.0857,-.6782,-.2519;2.1933,-1.4789,.0548;3.4382,-1.0153,.0441;3.7974,.3956,-.3081;2.5758,1.1255,-.7759;1.3544,.6052,-.7448;-2.3859,-.9877,-1.945;-4.3483,.2419,-1.3628;-4.469,.9156,1.0944;-3.7023,2.2206,.2377;-2.2982,1.4515,2.321;-.4157,.1684,1.5771;1.9828,-2.502,.3216;4.2303,-1.7008,.3131;4.5712,.4098,-1.0844;4.2495,.9069,.5513;2.6839,2.131,-1.1592;.4965,1.1635,-1.0887; -734.01420930 1032.57605752 -1766.59026681 -3052.71878954 1286.12852272 -1462.81349498 728.79928568 2.00715550 54.999770733603 54.999770733603 109.999541467206 -52.898082799718 -4.885678817293 -57.783761617012 -0.017693661 -0.017691514 -0.017682409 -0.017682075 -0.017682148 -0.017684087 -0.017688652 -0.017690235 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -683.4951 -683.4478 -399.6900 -399.6765 -290.7717 -285.2396 -285.2383 -285.2166 -285.2135 -284.2969 -284.2881 -284.1264 -284.1109 -284.1036 -284.0973 -38.2274 -36.2460 -30.2013 -29.0760 -25.0438 -24.4129 -23.4681 -23.3768 -22.0209 -20.6056 -19.6128 -19.2716 -19.2331 -17.9545 -17.7812 -17.2479 -15.7764 -15.5121 -14.7997 -14.5781 -14.3867 -14.3226 -14.1545 -13.7235 -13.6645 -13.4324 -13.3656 -13.2967 -13.0289 -12.6388 -11.9402 -11.6461 -11.6121 -11.5439 -10.7226 -10.6953 -8.7514 -8.5973 -6.6105 -6.4869 0.6466 1.0512 2.2896 2.4050 3.9516 4.0670 4.8824 4.9531 5.0512 5.1014 5.4007 5.6304 5.8435 6.0171 6.1396 6.2166 6.3406 6.4780 6.5180 6.5892 7.7787 7.9096 8.3937 8.6347 8.9499 9.3747 9.4552 9.7634 11.6543 11.7776 12.2252 12.2976 12.7780 13.3742 14.0247 14.3691 14.5308 14.5766 14.8789 15.4221 15.5870 15.9381 16.2718 16.2895 16.4632 16.5986 17.0608 17.1310 17.6629 17.9351 18.2168 18.8047 18.9162 19.0390 19.2804 20.4255 20.8179 20.9825 21.1164 23.0157 23.3823 24.6589 24.8778 25.2312 25.3690 25.7581 25.9347 26.2341 26.4557 26.5289 26.6649 26.8016 27.1032 27.2297 27.3629 28.2057 28.3731 28.4140 28.5624 29.0797 29.5257 30.0276 30.0869 30.6564 31.0942 31.2406 31.6331 31.7788 32.1308 32.9832 33.0282 33.2100 34.1960 34.5743 34.7487 35.3665 35.8670 36.3040 37.1472 37.7817 38.7491 39.0116 39.1843 39.6241 40.3201 41.0977 41.6240 41.7681 42.0733 42.1664 42.2938 42.7924 42.8449 43.5526 45.5471 46.7652 46.8962 48.2894 49.4280 49.5097 49.5961 49.8214 50.9879 52.1439 52.2267 53.4075 54.0399 54.3443 55.3739 55.4870 55.8571 56.6052 56.7402 56.9595 57.4997 57.9650 58.2892 58.8749 59.1283 59.4595 59.6082 60.2995 60.4518 60.9993 61.2572 61.8051 62.9191 64.0734 65.3249 66.0744 66.1523 66.3793 66.6986 67.1785 67.5074 68.9924 69.3045 69.6421 71.7301 71.8839 72.3544 73.3403 73.3967 73.5801 74.3666 74.7570 75.3688 76.4745 76.6994 77.6943 78.6067 80.2322 80.7375 84.1370 86.0235 86.6897 87.7486 91.8963 92.9083 365.0553 365.6438 369.0515 369.5657 378.9042 379.1150 383.5902 386.3825 386.7359 387.6270 387.8384 529.0420 529.1810 896.6108 900.3951 -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 F C N C C C C C F N C C C C C H H H H H H H H H H H H -0.323258 1.084584 -0.644419 0.037351 -0.329578 -0.432862 -0.321235 0.025631 -0.326441 -0.636521 0.037824 -0.326483 -0.433693 -0.321478 0.027277 0.265311 0.222911 0.226974 0.228074 0.223300 0.274575 0.264636 0.222696 0.227175 0.228338 0.223077 0.276235 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 F C N C C C C C F N C C C C C H H H H H H H H H H H H -0.160654 0.317585 -0.101919 -0.065980 -0.187520 -0.230542 -0.182118 -0.068853 -0.163495 -0.103262 -0.066057 -0.184679 -0.230761 -0.182626 -0.068989 0.150007 0.138940 0.130974 0.129244 0.139449 0.151265 0.149564 0.138910 0.131199 0.129550 0.139255 0.151510 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 F C N C C C C C F N C C C C C H H H H H H H H H H H H 9.3233 4.9154 7.6444 5.9626 6.3296 6.4329 6.3212 5.9744 9.3264 7.6365 5.9622 6.3265 6.4337 6.3215 5.9727 0.7347 0.7771 0.7730 0.7719 0.7767 0.7254 0.7354 0.7773 0.7728 0.7717 0.7769 0.7238 9.0000 6.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 9.0000 7.0000 6.0000 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 -0.3233 1.0846 -0.6444 0.0374 -0.3296 -0.4329 -0.3212 0.0256 -0.3264 -0.6365 0.0378 -0.3265 -0.4337 -0.3215 0.0273 0.2653 0.2229 0.2270 0.2281 0.2233 0.2746 0.2646 0.2227 0.2272 0.2283 0.2231 0.2762 1.0876 3.9372 3.1396 3.7216 3.8033 3.7174 3.8251 3.7142 1.0819 3.1351 3.7228 3.8043 3.7172 3.8255 3.7081 0.8977 0.9218 0.8938 0.8900 0.9217 0.8883 0.8978 0.9216 0.8936 0.8901 0.9218 0.8858 1.0876 3.9372 3.1396 3.7216 3.8033 3.7174 3.8251 3.7142 1.0819 3.1351 3.7228 3.8043 3.7172 3.8255 3.7081 0.8977 0.9218 0.8938 0.8900 0.9217 0.8883 0.8978 0.9216 0.8936 0.8901 0.9218 0.8858 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.9624 0.9767 0.9578 0.9809 0.9862 0.9713 1.8287 0.8960 0.9893 0.9222 0.9909 0.9056 0.9008 1.8503 0.9219 0.8890 0.9815 0.9709 1.8322 0.8965 0.9899 0.9218 0.9908 0.9048 0.9011 1.8512 0.9219 0.8881 0 1 1 2 1 8 1 9 2 3 2 7 3 4 3 15 4 5 4 16 5 6 5 17 5 18 6 7 6 19 7 20 9 10 9 14 10 11 10 21 11 12 11 22 12 13 12 23 12 24 13 14 13 25 14 26 -0.017690001 -733.970803395665 1.53031 -1.45820 0.07212 11.47509 -10.96876 0.50633 3.64005 -3.49116 0.14889 0.53267 1.35393