Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 10s7p1d 4s 4s2p1d 4s2p1d 4s3p1d 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 N C C S N C C C C H H H H H H H H H H H H H H H H 1 2 2 3 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 132.1426 AuxInfo=1/0/N:3,7,9,2,6,8,1,5,4/E:(2,3)(5,6)/rA:25nNCCSNCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s5;s8;s1;s2;s2;s3;s3;s3;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:1.3388,-.8624,.1713;2.8369,-.7811,.1323;3.3631,.6305,.0861;.4602,.437,.173;-1.0543,.0687,.2979;-1.6127,-1.3042,.3699;-1.7131,-1.9554,-1.0063;-2.0235,1.2151,.2762;-1.4072,2.5797,.0998;.9281,-1.7971,.197;3.1291,-1.3598,-.7467;3.1718,-1.3174,1.0231;3.1093,1.2151,.9735;4.4514,.5756,.0644;3.0699,1.1705,-.8167;-1.0186,-1.8865,1.08;-2.5996,-1.1897,.8172;-.7544,-2.0901,-1.5067;-2.3709,-1.3951,-1.668;-2.1514,-2.9441,-.8714;-2.7186,.975,-.533;-2.5657,1.1338,1.2223;-2.2242,3.3019,.0972;-.752,2.8738,.9225;-.8921,2.7062,-.8553; 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 619 RIJ-ON(X) (HFX calculated with O(N)) on functions 619 RIJ-COSX (HFX calculated with COS-X)) on IntName C6H16N2S_opt_orca HFTyp RHF Charge 2 Mult 1 NEL 80 Dim 170 ENuc 598.8075437372 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 6.478e-03 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.002 sec Total time needed 0.007 sec 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 619 RIJ-ON(X) (HFX calculated with O(N)) on functions 619 RIJ-COSX (HFX calculated with COS-X)) on IntName C6H16N2S_opt_orca HFTyp RHF Charge 2 Mult 1 NEL 80 Dim 170 ENuc 598.8059171734 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 6.479e-03 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.003 sec Total time needed 0.007 sec 7 6 6 16 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 132.1426 AuxInfo=1/0/N:3,7,9,2,6,8,1,5,4/E:(2,3)(5,6)/rA:25nNCCSNCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s5;s8;s1;s2;s2;s3;s3;s3;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:1.3388,-.8624,.1713;2.8369,-.7811,.1323;3.3631,.6305,.0861;.4602,.437,.173;-1.0543,.0687,.2979;-1.6127,-1.3042,.3699;-1.7131,-1.9554,-1.0063;-2.0235,1.2151,.2762;-1.4072,2.5797,.0998;.9281,-1.7971,.197;3.1291,-1.3598,-.7467;3.1718,-1.3174,1.0231;3.1093,1.2151,.9735;4.4514,.5756,.0644;3.0699,1.1705,-.8167;-1.0186,-1.8865,1.08;-2.5996,-1.1897,.8172;-.7544,-2.0901,-1.5067;-2.3709,-1.3951,-1.668;-2.1514,-2.9441,-.8714;-2.7186,.975,-.533;-2.5657,1.1338,1.2223;-2.2242,3.3019,.0972;-.752,2.8738,.9225;-.8921,2.7062,-.8553; 2 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 -744.017969485284 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 N C C S N C C C C H H H H H H H H H H H H H H H H -0.281249 -0.133687 -0.393597 1.027481 -0.139807 -0.159776 -0.361349 -0.134967 -0.396400 0.313866 0.187359 0.188002 0.157517 0.206345 0.157675 0.160370 0.192716 0.139367 0.169304 0.194884 0.186862 0.189825 0.208316 0.160528 0.160415 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 N C C S N C C C C H H H H H H H H H H H H H H H H 7.6532 6.2968 6.7455 14.9290 7.4611 6.3921 6.6519 6.3118 6.7531 0.5144 0.6585 0.6576 0.7297 0.6390 0.7290 0.7000 0.6410 0.7663 0.7061 0.6642 0.6610 0.6541 0.6370 0.7233 0.7245 7.0000 6.0000 6.0000 16.0000 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 -0.6532 -0.2968 -0.7455 1.0710 -0.4611 -0.3921 -0.6519 -0.3118 -0.7531 0.4856 0.3415 0.3424 0.2703 0.3610 0.2710 0.3000 0.3590 0.2337 0.2939 0.3358 0.3390 0.3459 0.3630 0.2767 0.2755 3.0936 3.4530 3.6180 3.0518 3.2014 3.4686 3.5989 3.4612 3.6156 0.7481 0.8448 0.8440 0.8877 0.8545 0.8873 0.8730 0.8465 0.9090 0.8842 0.8628 0.8460 0.8413 0.8529 0.8848 0.8858 3.0936 3.4530 3.6180 3.0518 3.2014 3.4686 3.5989 3.4612 3.6156 0.7481 0.8448 0.8440 0.8877 0.8545 0.8873 0.8730 0.8465 0.9090 0.8842 0.8628 0.8460 0.8413 0.8529 0.8848 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 0.7559 1.3686 0.1854 0.7113 0.9882 0.8418 0.8404 0.8854 0.8586 0.8857 1.4507 0.7776 0.7710 0.9345 0.8685 0.8476 0.9121 0.8896 0.8643 0.9887 0.8380 0.8338 0.8546 0.8827 0.8827 0 1 0 3 0 4 0 9 1 2 1 10 1 11 2 12 2 13 2 14 3 4 4 5 4 7 5 6 5 15 5 16 6 17 6 18 6 19 7 8 7 20 7 21 8 22 8 23 8 24 2.0000000 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 N C C S N C C C C H H H H H H H H H H H H H H H H -0.653153 -0.296848 -0.745503 1.071045 -0.461114 -0.392111 -0.651897 -0.311754 -0.753052 0.485605 0.341457 0.342445 0.270308 0.361024 0.271030 0.300026 0.358955 0.233664 0.293910 0.335786 0.339022 0.345888 0.363036 0.276682 0.275547 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2452.8535 -411.5903 -411.0598 -294.7753 -294.6105 -294.4257 -292.2589 -292.1713 -292.0030 -238.5789 -181.1686 -181.0783 -181.0184 -41.5666 -38.9593 -33.7706 -32.9996 -31.7937 -30.5830 -29.1035 -28.4494 -27.7839 -25.8843 -25.1566 -24.9185 -23.8382 -23.7536 -23.1266 -22.6458 -22.1932 -21.3718 -20.8320 -20.7245 -20.1806 -20.0509 -20.0243 -19.8694 -19.8025 -19.6570 -18.4945 -12.9410 -8.8659 -8.3126 -6.0096 -4.9185 -4.4143 -3.9246 -3.7802 -3.4092 -3.3317 -2.9076 -2.8199 -2.5617 -2.4598 -2.1762 -1.9879 -1.9006 -1.7304 -1.6150 -1.4016 -1.3668 -1.1227 -0.8521 -0.6001 -0.2766 0.7275 3.0095 4.3976 4.4943 4.8437 4.8696 5.2643 5.6646 6.0737 6.3709 6.7824 7.0519 7.5052 7.7013 7.9001 8.4622 8.6583 9.3711 9.6511 10.0950 10.6971 11.4963 11.8254 14.1107 14.3003 14.9837 15.5016 16.0799 17.6997 18.0434 18.2231 18.5482 18.6653 18.7669 18.9170 19.3788 20.0870 20.3415 20.4049 20.5519 20.6493 21.0654 21.1985 21.3205 21.5981 22.1192 22.1975 22.9916 23.5330 23.6589 26.1118 27.1776 28.3246 29.5292 30.4965 30.7391 33.5653 33.8890 35.4051 35.9613 37.0549 37.3455 39.2163 40.2337 41.4871 43.0835 43.1161 43.4044 44.2297 45.0250 45.3786 45.6643 46.3607 46.8912 48.1562 49.1968 50.0629 51.2473 52.2763 54.1070 54.6489 55.1131 55.1653 55.9029 56.5142 57.4180 57.7111 58.1278 58.2014 58.4690 59.7051 61.4624 63.4916 63.8677 64.7874 66.4323 67.2994 361.4135 362.6152 363.5132 370.3066 370.8607 371.5035 509.7056 511.4847 132.1426 AuxInfo=1/0/N:3,7,9,2,6,8,1,5,4/E:(2,3)(5,6)/rA:25nNCCSNCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s5;s8;s1;s2;s2;s3;s3;s3;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:1.3385,-.8625,.1698;2.8368,-.7813,.1314;3.3631,.6304,.0866;.4601,.437,.1738;-1.0545,.0687,.2986;-1.6132,-1.3039,.3706;-1.7119,-1.9555,-1.0056;-2.0238,1.2152,.2767;-1.4076,2.5798,.0994;.9279,-1.7973,.1936;3.1291,-1.3592,-.748;3.1712,-1.3183,1.0219;3.1092,1.2141,.9745;4.4514,.5757,.0649;3.0699,1.1709,-.8159;-1.0199,-1.8861,1.0815;-2.6005,-1.1891,.8167;-.7524,-2.0916,-1.5042;-2.3678,-1.3946,-1.6686;-2.1516,-2.9437,-.8715;-2.7191,.9747,-.5323;-2.5655,1.1344,1.223;-2.2244,3.3023,.0968;-.7521,2.8742,.9218;-.8929,2.7057,-.856; -744.04539245 598.80754374 -1342.85293619 -2175.79955243 832.94661624 -1484.74365009 740.69825764 2.00451889 40.000074767252 40.000074767252 80.000149534505 -41.585616361188 -3.574003925161 -45.159620286349 -0.013608894 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2452.8535 -411.5902 -411.0598 -294.7748 -294.6107 -294.4258 -292.2600 -292.1712 -292.0031 -238.5789 -181.1686 -181.0782 -181.0183 -41.5658 -38.9584 -33.7707 -32.9988 -31.7932 -30.5826 -29.1042 -28.4483 -27.7838 -25.8841 -25.1558 -24.9183 -23.8372 -23.7531 -23.1266 -22.6461 -22.1939 -21.3723 -20.8315 -20.7244 -20.1806 -20.0506 -20.0244 -19.8686 -19.8028 -19.6581 -18.4950 -12.9411 -8.8664 -8.3126 -6.0082 -4.9188 -4.4145 -3.9251 -3.7802 -3.4097 -3.3322 -2.9093 -2.8197 -2.5620 -2.4595 -2.1771 -1.9889 -1.9007 -1.7316 -1.6154 -1.4010 -1.3674 -1.1221 -0.8518 -0.6018 -0.2763 0.7262 3.0101 4.3984 4.4943 4.8440 4.8717 5.2654 5.6635 6.0735 6.3683 6.7834 7.0517 7.5055 7.6986 7.9024 8.4626 8.6580 9.3709 9.6508 10.0932 10.6975 11.4936 11.8268 14.1132 14.3002 14.9840 15.5015 16.0783 17.6999 18.0423 18.2248 18.5492 18.6650 18.7685 18.9154 19.3794 20.0859 20.3408 20.4048 20.5519 20.6501 21.0698 21.1992 21.3194 21.5976 22.1206 22.1963 22.9915 23.5320 23.6582 26.1119 27.1772 28.3257 29.5279 30.4944 30.7388 33.5642 33.8885 35.4059 35.9621 37.0516 37.3429 39.2167 40.2335 41.4885 43.0820 43.1160 43.4066 44.2296 45.0226 45.3799 45.6650 46.3590 46.8902 48.1557 49.1959 50.0615 51.2482 52.2725 54.1076 54.6479 55.1111 55.1649 55.9035 56.5128 57.4160 57.7117 58.1239 58.2014 58.4677 59.7073 61.4586 63.4892 63.8667 64.7848 66.4292 67.3001 361.4141 362.6151 363.5116 370.3036 370.8584 371.5021 509.7036 511.4838 2.0000000 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 N C C S N C C C C H H H H H H H H H H H H H H H H -0.653181 -0.296831 -0.745458 1.071047 -0.461090 -0.392122 -0.652062 -0.311768 -0.753005 0.485628 0.341451 0.342431 0.270256 0.361052 0.271010 0.300295 0.358935 0.233480 0.293902 0.335893 0.339013 0.345903 0.363057 0.276623 0.275538 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 N C C S N C C C C H H H H H H H H H H H H H H H H -0.281287 -0.133645 -0.393575 1.027473 -0.139818 -0.159797 -0.361396 -0.134914 -0.396384 0.313888 0.187360 0.187984 0.157497 0.206347 0.157670 0.160506 0.192711 0.139258 0.169293 0.194916 0.186856 0.189823 0.208316 0.160502 0.160417 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 N C C S N C C C C H H H H H H H H H H H H H H H H 7.6532 6.2968 6.7455 14.9290 7.4611 6.3921 6.6521 6.3118 6.7530 0.5144 0.6585 0.6576 0.7297 0.6389 0.7290 0.6997 0.6411 0.7665 0.7061 0.6641 0.6610 0.6541 0.6369 0.7234 0.7245 7.0000 6.0000 6.0000 16.0000 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 -0.6532 -0.2968 -0.7455 1.0710 -0.4611 -0.3921 -0.6521 -0.3118 -0.7530 0.4856 0.3415 0.3424 0.2703 0.3611 0.2710 0.3003 0.3589 0.2335 0.2939 0.3359 0.3390 0.3459 0.3631 0.2766 0.2755 3.0936 3.4529 3.6180 3.0518 3.2014 3.4684 3.5989 3.4611 3.6156 0.7481 0.8448 0.8440 0.8877 0.8545 0.8873 0.8729 0.8465 0.9091 0.8842 0.8627 0.8460 0.8412 0.8529 0.8849 0.8858 3.0936 3.4529 3.6180 3.0518 3.2014 3.4684 3.5989 3.4611 3.6156 0.7481 0.8448 0.8440 0.8877 0.8545 0.8873 0.8729 0.8465 0.9091 0.8842 0.8627 0.8460 0.8412 0.8529 0.8849 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 0.7558 1.3686 0.1854 0.7113 0.9882 0.8418 0.8404 0.8854 0.8585 0.8857 1.4508 0.7776 0.7709 0.9344 0.8684 0.8476 0.9121 0.8896 0.8643 0.9887 0.8381 0.8338 0.8546 0.8828 0.8827 0 1 0 3 0 4 0 9 1 2 1 10 1 11 2 12 2 13 2 14 3 4 4 5 4 7 5 6 5 15 5 16 6 17 6 18 6 19 7 8 7 20 7 21 8 22 8 23 8 24 -0.013609452 -744.017969388022 -1.38644 1.38064 -0.00579 -0.79995 0.11305 -0.68690 -1.68291 1.90562 0.22271 0.72213 1.83550