Orca 5.0.2 RELEASE 1 2 3 4 5 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 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 F F O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 1 1 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 336.22700639999977 AuxInfo=1/0/N:23,10,11,12,20,26,24,25,15,17,13,16,7,9,21,22,8,14,19,18,6,1,2,5,4,3/E:(2,3,4)(7,8)(15,16)(22,23)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,24.2/rA:49nFFOON2CC3CC3CCCC3C3C3CC3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s8;s6;s6;s6;s7;s4s9s13;s7;s3s8;s9s15;s3s5;s18;s4;s1s19;s2s19;s20;s21;s22;s24s25;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s15;s16;s16;s17;s20;s20;s23;s23;s23;s24;s25;s26;/rC:3.0316,-2.5624,-.4259;3.7319,2.0065,.4293;1.8257,-.686,-1.8685;-.6858,-.9543,.2529;1.2746,1.0287,-.5263;-5.2517,.9785,.5287;-3.8155,.9656,.0146;.2277,.9978,-1.5478;-1.1648,.9715,-.9787;-5.5171,2.2992,1.2609;-5.539,-.17,1.4943;-6.2108,.8553,-.6609;-2.9004,-.0118,.4006;-1.5942,-.0172,-.0858;-3.3855,1.9477,-.8747;.5907,-.2163,-2.4276;-2.0844,1.9417,-1.3524;2.0775,.085,-.7954;3.284,-.2552,-.0291;-1.0151,-1.932,1.2329;3.7177,-1.5697,.1446;4.0587,.725,.5913;.2198,-2.7533,1.5043;4.8205,-1.9047,.9021;5.1726,.435,1.3508;5.5442,-.8905,1.5076;.308,1.914,-2.1378;-6.5409,2.3222,1.6404;-5.3908,3.1633,.6074;-4.8446,2.4218,2.1118;-6.576,-.1146,1.8292;-4.9082,-.1294,2.3843;-5.402,-1.1468,1.0268;-7.2466,.8582,-.3148;-6.0461,-.0757,-1.2067;-6.0985,1.6797,-1.3663;-3.2118,-.7855,1.0867;-4.0609,2.7272,-1.2038;-.143,-1.0218,-2.3973;.7614,.0588,-3.4675;-1.7698,2.7172,-2.0413;-1.3553,-1.4441,2.1516;-1.8293,-2.5696,.8741;.5651,-3.2664,.6075;-.0139,-3.5117,2.251;1.0312,-2.1389,1.8959;5.1032,-2.9425,1.0141;5.7387,1.2357,1.8065;6.4114,-1.1357,2.1048; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1527 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 190 Dim 1128 ENuc 2377.8547265030 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-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 4.696e-06 Time for diagonalization 0.427 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.260 sec Total time needed 0.693 sec 9 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 336.22700639999977 AuxInfo=1/0/N:23,10,11,12,20,26,24,25,15,17,13,16,7,9,21,22,8,14,19,18,6,1,2,5,4,3/E:(2,3,4)(7,8)(15,16)(22,23)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,24.2/rA:49nFFOON2CC3CC3CCCC3C3C3CC3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s8;s6;s6;s6;s7;s4s9s13;s7;s3s8;s9s15;s3s5;s18;s4;s1s19;s2s19;s20;s21;s22;s24s25;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s15;s16;s16;s17;s20;s20;s23;s23;s23;s24;s25;s26;/rC:3.0316,-2.5624,-.4259;3.7319,2.0065,.4293;1.8257,-.686,-1.8685;-.6858,-.9543,.2529;1.2746,1.0287,-.5263;-5.2517,.9785,.5287;-3.8155,.9656,.0146;.2277,.9978,-1.5478;-1.1648,.9715,-.9787;-5.5171,2.2992,1.2609;-5.539,-.17,1.4943;-6.2108,.8553,-.6609;-2.9004,-.0118,.4006;-1.5942,-.0172,-.0858;-3.3855,1.9477,-.8747;.5907,-.2163,-2.4276;-2.0844,1.9417,-1.3524;2.0775,.085,-.7954;3.284,-.2552,-.0291;-1.0151,-1.932,1.2329;3.7177,-1.5697,.1446;4.0587,.725,.5913;.2198,-2.7533,1.5043;4.8205,-1.9047,.9021;5.1726,.435,1.3508;5.5442,-.8905,1.5076;.308,1.914,-2.1378;-6.5409,2.3222,1.6404;-5.3908,3.1633,.6074;-4.8446,2.4218,2.1118;-6.576,-.1146,1.8292;-4.9082,-.1294,2.3843;-5.402,-1.1468,1.0268;-7.2466,.8582,-.3148;-6.0461,-.0757,-1.2067;-6.0985,1.6797,-1.3663;-3.2118,-.7855,1.0867;-4.0609,2.7272,-1.2038;-.143,-1.0218,-2.3973;.7614,.0588,-3.4675;-1.7698,2.7172,-2.0413;-1.3553,-1.4441,2.1516;-1.8293,-2.5696,.8741;.5651,-3.2664,.6075;-.0139,-3.5117,2.251;1.0312,-2.1389,1.8959;5.1032,-2.9425,1.0141;5.7387,1.2357,1.8065;6.4114,-1.1357,2.1048; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 336.22700639999977 AuxInfo=1/0/N:23,10,11,12,20,26,24,25,15,17,13,16,7,9,21,22,8,14,19,18,6,1,2,5,4,3/E:(2,3,4)(7,8)(15,16)(22,23)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,24.2/rA:49nFFOON2CC3CC3CCCC3C3C3CC3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s8;s6;s6;s6;s7;s4s9s13;s7;s3s8;s9s15;s3s5;s18;s4;s1s19;s2s19;s20;s21;s22;s24s25;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s15;s16;s16;s17;s20;s20;s23;s23;s23;s24;s25;s26;/rC:3.0316,-2.5624,-.4259;3.7319,2.0065,.4293;1.8257,-.686,-1.8685;-.6858,-.9543,.2529;1.2746,1.0287,-.5263;-5.2517,.9785,.5287;-3.8155,.9656,.0146;.2277,.9978,-1.5478;-1.1648,.9715,-.9787;-5.5171,2.2992,1.2609;-5.539,-.17,1.4943;-6.2108,.8553,-.6609;-2.9004,-.0118,.4006;-1.5942,-.0172,-.0858;-3.3855,1.9477,-.8747;.5907,-.2163,-2.4276;-2.0844,1.9417,-1.3524;2.0775,.085,-.7954;3.284,-.2552,-.0291;-1.0151,-1.932,1.2329;3.7177,-1.5697,.1446;4.0587,.725,.5913;.2198,-2.7533,1.5043;4.8205,-1.9047,.9021;5.1726,.435,1.3508;5.5442,-.8905,1.5076;.308,1.914,-2.1378;-6.5409,2.3222,1.6404;-5.3908,3.1633,.6074;-4.8446,2.4218,2.1118;-6.576,-.1146,1.8292;-4.9082,-.1294,2.3843;-5.402,-1.1468,1.0268;-7.2466,.8582,-.3148;-6.0461,-.0757,-1.2067;-6.0985,1.6797,-1.3663;-3.2118,-.7855,1.0867;-4.0609,2.7272,-1.2038;-.143,-1.0218,-2.3973;.7614,.0588,-3.4675;-1.7698,2.7172,-2.0413;-1.3553,-1.4441,2.1516;-1.8293,-2.5696,.8741;.5651,-3.2664,.6075;-.0139,-3.5117,2.251;1.0312,-2.1389,1.8959;5.1032,-2.9425,1.0141;5.7387,1.2357,1.8065;6.4114,-1.1357,2.1048; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM F O N C H 1.7300 1.5200 1.8900 1.8500 1.2000 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 2825 GEPOL Volume 2442.6693 GEPOL Surface-area 1382.3465 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1219.08954970 2377.85472650 -3596.94427621 -6391.98813694 2795.04386073 -0.03177113 -2433.00113671 1213.91158700 2.00426552 95.000030128909 95.000030128909 190.000060257817 -115.859637934408 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 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10.2422 10.3364 10.4683 10.7569 10.7877 10.8610 11.0313 11.0849 11.1723 11.4271 11.4844 11.5423 11.6355 11.7881 11.9169 11.9780 11.9953 12.2206 12.2487 12.3980 12.4209 12.4895 12.6482 12.7099 12.8156 12.9462 13.0429 13.1193 13.2385 13.2556 13.3660 13.4260 13.7215 13.7529 13.8517 13.9164 13.9602 14.0919 14.1751 14.3012 14.3311 14.4270 14.5335 14.6804 14.6978 14.7234 14.7808 14.9037 14.9699 15.0835 15.1974 15.2807 15.3650 15.4386 15.5109 15.6294 15.6513 15.8182 15.8687 16.0332 16.0845 16.1992 16.2376 16.2519 16.3608 16.5220 16.6865 16.7159 16.7916 17.0402 17.1784 17.3440 17.5158 17.5815 17.5968 17.8637 17.9980 18.1560 18.3026 18.5563 18.6672 18.7798 19.0103 19.2497 19.3902 19.5572 19.7503 20.0104 20.0804 20.2476 20.3701 20.4598 20.7030 20.7917 20.8856 20.9721 21.1157 21.3301 21.3775 21.4309 21.5505 21.7878 21.8359 21.9320 22.0936 22.1786 22.2950 22.4975 22.5995 22.6492 22.9593 23.0087 23.1675 23.2580 23.3877 23.5836 23.7083 23.9009 24.0532 24.1666 24.2895 24.4605 24.7174 24.8671 24.8966 24.9475 25.1356 25.3310 25.4811 25.5364 25.8288 25.9188 26.2005 26.3097 26.4269 26.5208 26.6161 26.7575 26.9962 27.1506 27.2922 27.5268 27.5950 27.7219 27.8713 27.8986 28.0552 28.2030 28.2630 28.3769 28.7015 28.7879 28.8904 29.0675 29.1116 29.1560 29.3550 29.4340 29.5761 29.6715 29.8023 29.8559 30.1430 30.2572 30.2726 30.3353 30.5732 30.6210 30.6248 30.7724 31.0070 31.1097 31.2408 31.3867 31.8113 31.8186 32.0209 32.1366 32.1946 32.2881 32.5812 32.6970 32.8770 33.0952 33.2215 33.3045 33.3260 33.5789 33.6165 33.7380 33.9138 34.0076 34.2699 34.4589 34.5250 34.6466 34.6674 34.7648 34.9292 35.1073 35.1950 35.3348 35.3845 35.5747 35.6938 35.8349 36.0272 36.2708 36.3104 36.5920 36.8209 36.8858 37.0808 37.2269 37.3063 37.5289 37.7340 37.8369 38.0527 38.2055 38.3160 38.4517 38.5694 38.6275 38.6923 38.8727 38.9923 39.1533 39.2010 39.3642 39.3857 39.6199 39.7471 39.9507 40.2100 40.3406 40.4421 40.5775 40.7557 40.9503 41.1799 41.2385 41.3562 41.4921 41.6372 41.8090 41.9853 42.2810 42.3050 42.4241 42.5269 42.7827 42.9350 43.0066 43.0950 43.2490 43.3783 43.4287 43.4840 43.6182 43.7761 44.0323 44.1000 44.2412 44.2721 44.4554 44.4921 44.6101 44.7078 44.9167 45.0503 45.1820 45.3684 45.4504 45.5697 45.7022 45.7882 45.9659 46.2224 46.2745 46.3433 46.7275 46.8016 46.9312 47.0842 47.3273 47.5086 47.5412 47.6630 47.8349 48.0520 48.2306 48.3847 48.5934 48.7749 48.9164 49.3495 49.5227 49.6067 49.8994 49.9332 50.2435 50.4085 50.6454 50.9325 51.0398 51.0792 51.4390 51.4766 51.6493 51.9699 52.0222 52.4033 52.8382 53.2053 53.4599 53.9112 54.0004 54.5291 54.9422 55.0693 55.2284 55.3762 55.5263 55.7039 55.9723 56.2452 56.6600 56.8164 57.0312 57.2772 57.4689 57.6172 57.9471 58.0697 58.1643 58.7444 58.9028 59.0889 59.1364 59.3703 59.4313 59.4689 59.6366 59.8995 60.2758 60.5915 60.7880 60.9023 61.0538 61.3339 61.6422 61.7725 62.2547 62.5124 62.5438 62.8948 63.0425 63.2839 63.3523 63.5429 63.7477 64.0728 64.1063 64.2934 64.4832 64.7003 65.0910 65.3283 65.5296 65.9599 66.1100 66.4128 66.8872 67.0497 67.1875 67.5389 67.9914 68.3496 68.5804 68.7228 68.8446 69.2621 69.4128 69.6381 69.7624 70.1893 70.5023 71.1580 71.2876 71.4298 71.5370 71.6272 71.8705 72.1611 72.2657 72.5527 72.7562 72.9147 72.9572 73.2121 73.3663 73.6163 73.7140 74.0011 74.3624 74.6374 74.8116 75.1937 75.3613 75.5538 75.6316 75.7887 76.1098 76.2192 76.2678 76.3957 76.7461 76.8160 77.1551 77.3566 77.4995 77.6057 77.9685 78.0657 78.1383 78.3380 78.4695 78.5856 78.7940 78.9088 79.0599 79.1281 79.4389 79.5778 79.6207 79.6823 79.8166 79.8970 79.9878 80.0211 80.2900 80.4032 80.4112 80.5925 80.8339 80.9287 80.9890 81.0618 81.1309 81.4206 81.5300 81.5470 81.8131 81.9814 82.0216 82.2930 82.4421 82.4874 82.7104 82.9277 83.0102 83.2142 83.3111 83.5399 83.6822 83.7118 83.8426 84.1024 84.1820 84.4150 84.5569 84.6526 84.7675 84.9745 85.0788 85.1380 85.2606 85.3248 85.5218 85.6494 85.7754 85.8329 85.9322 85.9670 86.1149 86.2365 86.3661 86.4462 86.5812 86.7619 86.8976 86.9151 87.0110 87.1854 87.4723 87.5153 87.7721 87.8927 87.9204 88.1184 88.3771 88.3857 88.4612 88.6016 88.7437 89.0011 89.0904 89.2880 89.3642 89.4007 89.5045 89.7024 89.8181 89.8793 89.9933 90.3305 90.3686 90.5658 90.6966 90.8336 90.8681 91.0986 91.4649 91.4979 91.5838 91.7031 91.7642 92.0277 92.2351 92.3223 92.3707 92.5606 92.7121 92.8831 93.0628 93.1914 93.3214 93.5037 93.5399 93.6581 93.7788 93.9084 94.0902 94.1524 94.2177 94.3120 94.5563 94.5954 94.7488 94.8552 95.0537 95.2370 95.3416 95.3545 95.4679 95.5900 95.7263 95.8882 96.0704 96.1898 96.3519 96.3858 96.4189 96.6788 96.7440 96.8746 96.8977 97.1599 97.3214 97.5661 97.5918 97.8276 97.8870 98.1554 98.1744 98.2799 98.5575 98.6834 98.8630 98.9361 99.1416 99.2546 99.4328 99.8012 99.9387 100.1092 100.3651 100.3868 100.6320 100.6852 100.8952 100.9234 101.1038 101.3492 101.5195 101.6606 101.9200 102.0036 102.1418 102.2364 102.5133 102.5404 102.7579 102.8307 102.9963 103.1453 103.3071 103.3646 103.5965 103.7356 103.8221 104.0864 104.2153 104.3088 104.4731 104.6802 104.8063 104.9092 105.0993 105.1796 105.3627 105.5284 105.6471 105.8217 105.8955 105.9731 106.0744 106.2429 106.3477 106.4715 106.7943 106.8980 107.1570 107.2986 107.4319 107.5353 107.8098 108.0808 108.2186 108.3185 108.5910 108.6778 108.9487 109.1127 109.2762 109.5387 109.7606 109.9185 110.0300 110.0994 110.3509 110.6896 110.7319 110.9109 111.0186 111.3377 111.5208 111.6924 112.0171 112.1310 112.2345 112.3775 112.4853 112.6555 112.8117 113.1124 113.3221 113.3865 113.5740 113.7339 114.0159 114.1166 114.2132 114.3350 114.3978 114.5817 114.7146 114.9454 115.0582 115.3235 115.5521 115.7438 115.9276 115.9819 116.0544 116.2091 116.4124 116.4266 116.4960 116.6350 116.6543 117.0115 117.1188 117.2126 117.3209 117.4609 117.5099 117.5821 117.6503 117.7871 117.9074 118.1445 118.2264 118.2534 118.5522 118.6313 118.8508 118.8960 118.9473 119.1115 119.1663 119.3917 119.5261 119.6083 119.8699 119.9929 120.1876 120.3137 120.4621 120.6878 121.0362 121.1208 121.2649 121.4912 121.6970 122.0808 122.3239 122.4339 122.4993 123.0526 123.2652 123.3822 123.4546 123.6304 123.7274 123.8481 124.0231 124.1607 124.6268 124.8402 125.2493 125.4185 125.4756 125.7641 126.4597 126.6685 126.7762 127.3861 127.4055 127.8306 127.9273 128.1667 128.5913 128.8723 129.1950 129.2335 129.3783 129.4971 129.5413 129.7796 129.9871 130.0611 130.2965 130.5400 130.6010 130.7365 130.8534 130.9235 131.2457 131.4732 131.7061 131.8380 132.0051 132.2333 132.4662 132.7586 132.9079 133.2096 133.4456 133.6428 133.7474 134.0504 134.1159 134.2535 134.3653 134.6023 134.7926 134.8762 135.0234 135.2263 135.4419 135.6503 136.1096 136.5630 136.8337 137.0394 137.1096 137.2882 137.7426 138.0931 138.4368 138.6409 138.9894 139.1939 139.6596 139.9984 140.3120 140.4858 140.7224 141.3736 141.7975 142.1835 142.7520 142.9126 142.9939 143.5352 143.8451 144.1725 144.4856 144.7347 144.8998 145.1482 145.2738 145.4275 145.6186 145.6618 145.9692 146.0572 146.3016 146.7952 146.9044 147.2000 147.3088 147.5607 147.7234 148.0080 148.0973 148.5998 148.7582 149.2624 149.2792 149.3059 149.5875 149.8403 149.9312 150.1126 150.2493 150.3271 150.7339 150.7541 151.0322 151.2341 151.3319 151.6668 152.0011 152.0925 152.3098 152.5246 152.6854 152.9638 153.5390 153.6635 153.8552 154.0407 154.1970 154.4415 155.0439 155.1457 155.2833 155.4450 155.9680 156.2636 156.9500 157.2782 157.6542 157.9586 158.1388 158.2769 158.4522 158.6797 159.1399 159.2286 159.4971 159.7834 159.9344 160.3177 160.5770 161.4736 161.8413 162.6696 163.0630 163.2639 164.0877 164.3523 164.4479 165.0388 166.1161 167.0236 167.5137 168.7523 170.8316 174.7780 175.6703 176.3686 177.4279 180.9322 183.4736 186.5810 187.2917 187.5697 189.1137 189.3591 189.5496 189.7508 189.9933 192.5107 192.7755 192.9301 193.1980 193.4055 195.6943 196.0603 199.3744 199.8486 200.6219 204.6676 205.2008 205.8531 206.2432 208.5042 210.1807 213.4899 229.8904 230.4122 235.6062 235.8718 241.0418 241.6191 247.6439 247.7961 248.6936 249.6228 614.3628 619.8642 627.3891 630.0472 630.9019 631.7850 633.0451 635.2877 636.0214 636.2839 637.4217 638.1460 638.5181 641.3792 644.4830 646.2076 647.6852 648.7606 652.0682 655.4530 657.6794 889.8135 1208.1439 1217.1046 1563.3084 1565.4558 -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 36 37 38 39 40 41 42 43 44 45 46 47 48 F F O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.204394 -0.198804 -0.328162 -0.319479 -0.376038 0.334826 -0.146824 0.304006 -0.225157 -0.329698 -0.368561 -0.330437 -0.166268 0.286407 -0.218318 0.006302 -0.166980 0.354382 -0.177642 0.035975 0.261534 0.285397 -0.292884 -0.229503 -0.251486 -0.061559 0.074574 0.097358 0.097261 0.102437 0.104203 0.102834 0.101995 0.097050 0.102114 0.097671 0.133898 0.140323 0.094167 0.101511 0.134977 0.096771 0.096855 0.088235 0.101830 0.084922 0.151945 0.151064 0.169369 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 F F O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 9.2044 9.1988 8.3282 8.3195 7.3760 5.6652 6.1468 5.6960 6.2252 6.3297 6.3686 6.3304 6.1663 5.7136 6.2183 5.9937 6.1670 5.6456 6.1776 5.9640 5.7385 5.7146 6.2929 6.2295 6.2515 6.0616 0.9254 0.9026 0.9027 0.8976 0.8958 0.8972 0.8980 0.9030 0.8979 0.9023 0.8661 0.8597 0.9058 0.8985 0.8650 0.9032 0.9031 0.9118 0.8982 0.9151 0.8481 0.8489 0.8306 9.0000 9.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2044 -0.1988 -0.3282 -0.3195 -0.3760 0.3348 -0.1468 0.3040 -0.2252 -0.3297 -0.3686 -0.3304 -0.1663 0.2864 -0.2183 0.0063 -0.1670 0.3544 -0.1776 0.0360 0.2615 0.2854 -0.2929 -0.2295 -0.2515 -0.0616 0.0746 0.0974 0.0973 0.1024 0.1042 0.1028 0.1020 0.0970 0.1021 0.0977 0.1339 0.1403 0.0942 0.1015 0.1350 0.0968 0.0969 0.0882 0.1018 0.0849 0.1519 0.1511 0.1694 1.0830 1.0940 2.1033 2.1006 3.0055 3.6147 3.8352 3.8116 3.8149 3.9162 3.9337 3.9171 3.8177 3.8749 3.9943 3.9325 4.0041 4.0328 3.4461 3.8197 3.9346 3.9674 3.9609 3.9732 3.9550 3.8166 1.0095 1.0035 1.0043 1.0030 1.0073 1.0003 1.0004 1.0036 1.0032 1.0042 1.0038 1.0031 1.0025 0.9982 1.0049 0.9855 0.9848 1.0073 1.0078 1.0017 1.0031 1.0035 0.9840 1.0830 1.0940 2.1033 2.1006 3.0055 3.6147 3.8352 3.8116 3.8149 3.9162 3.9337 3.9171 3.8177 3.8749 3.9943 3.9325 4.0041 4.0328 3.4461 3.8197 3.9346 3.9674 3.9609 3.9732 3.9550 3.8166 1.0095 1.0035 1.0043 1.0030 1.0073 1.0003 1.0004 1.0036 1.0032 1.0042 1.0038 1.0031 1.0025 0.9982 1.0049 0.9855 0.9848 1.0073 1.0078 1.0017 1.0031 1.0035 0.9840 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0238 1.0753 0.8900 1.1433 1.1269 0.9076 0.9431 1.9309 0.9209 0.9094 0.9052 0.9099 1.3632 1.3732 0.9461 0.9287 0.9919 1.3021 1.4022 0.9907 0.9897 0.9906 0.9969 0.9976 0.9972 0.9909 0.9905 0.9903 1.3905 0.9357 1.5251 0.9854 0.9941 0.9808 0.9766 0.8547 1.3116 1.3063 0.9597 0.9745 0.9741 1.4706 1.4668 0.9969 0.9900 0.9943 1.3876 0.9856 1.3779 0.9865 0.9670 0 20 1 21 2 15 2 17 3 13 3 19 4 7 4 17 5 6 5 9 5 10 5 11 6 12 6 14 7 8 7 15 7 26 8 13 8 16 9 27 9 28 9 29 10 30 10 31 10 32 11 33 11 34 11 35 12 13 12 36 14 16 14 37 15 38 15 39 16 40 17 18 18 20 18 21 19 22 19 41 19 42 20 23 21 24 22 43 22 44 22 45 23 25 23 46 24 25 24 47 25 48 -0.024549300 -1219.114099003358 -49.68549 49.52992 -0.15557 -0.95671 -0.12771 -1.08442 8.52455 -8.01502 0.50953 1.20822 3.07104