Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 49 50 O O O C 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 H H H 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 312.2335999999998 AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:-1.6386,1.602,-.078;-1.8865,-.3177,-1.1973;1.9239,-.2515,1.1371;-4.808,-.1865,-.0321;-3.9753,-1.0956,.8017;-3.4665,.3053,.4915;-4.9957,-.5074,-1.4945;-6.0123,.4857,.5825;-4.3188,-1.469,2.1963;-2.2773,.4617,-.3608;-3.4407,-1.9186,3.0975;-3.8693,-2.3063,4.4792;-1.9772,-2.069,2.8188;-.408,1.859,-.7491;.7023,1.0368,-.1914;1.9783,.8134,-.8003;.731,.3707,.985;2.6773,.0239,.0512;4.0341,-.5866,-.0043;4.8759,.0347,-1.0854;4.997,-.5686,-2.3326;5.5278,1.2448,-.8598;5.7566,.0217,-3.335;6.2887,1.8359,-1.8573;6.4061,1.2247,-3.0994;-3.4597,-1.8663,.234;-3.533,1.0237,1.3008;-5.1152,.4022,-2.0867;-4.1732,-1.0788,-1.9182;-5.9029,-1.1016,-1.6222;-6.2682,1.3903,.0273;-6.8816,-.1751,.5514;-5.851,.7756,1.6211;-5.3614,-1.3858,2.4898;-3.6249,-3.3512,4.6884;-4.9408,-2.1751,4.6309;-3.3468,-1.7118,5.2337;-1.6585,-3.1041,2.9676;-1.3902,-1.4664,3.5177;-1.6947,-1.7773,1.8084;-.2197,2.923,-.594;-.5047,1.7029,-1.8265;2.3168,1.1924,-1.752;.0195,.2483,1.7868;3.946,-1.6645,-.173;4.5244,-.4681,.9663;4.495,-1.51,-2.5234;5.4402,1.728,.1067;5.843,-.4623,-4.2996;6.7937,2.7739,-1.6641;7.0028,1.6833,-3.8775; 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 1511 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 1139 ENuc 2072.5968936307 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 7.701e-06 Time for diagonalization 0.264 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.255 sec Total time needed 0.526 sec 8 8 8 6 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 1 1 1 312.2335999999998 AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:-1.6386,1.602,-.078;-1.8865,-.3177,-1.1973;1.9239,-.2515,1.1371;-4.808,-.1865,-.0321;-3.9753,-1.0956,.8017;-3.4665,.3053,.4915;-4.9957,-.5074,-1.4945;-6.0123,.4857,.5825;-4.3188,-1.469,2.1963;-2.2773,.4617,-.3608;-3.4407,-1.9186,3.0975;-3.8693,-2.3063,4.4792;-1.9772,-2.069,2.8188;-.408,1.859,-.7491;.7023,1.0367,-.1914;1.9783,.8134,-.8003;.731,.3707,.985;2.6773,.0239,.0512;4.0341,-.5866,-.0043;4.8759,.0347,-1.0854;4.997,-.5686,-2.3326;5.5278,1.2448,-.8598;5.7566,.0217,-3.335;6.2887,1.8359,-1.8573;6.4061,1.2247,-3.0994;-3.4597,-1.8663,.234;-3.533,1.0237,1.3008;-5.1152,.4022,-2.0867;-4.1732,-1.0788,-1.9182;-5.9029,-1.1016,-1.6222;-6.2682,1.3903,.0273;-6.8816,-.1751,.5514;-5.851,.7756,1.6211;-5.3614,-1.3858,2.4898;-3.6249,-3.3512,4.6884;-4.9408,-2.1751,4.6309;-3.3468,-1.7118,5.2337;-1.6585,-3.1041,2.9676;-1.3902,-1.4664,3.5177;-1.6947,-1.7773,1.8084;-.2197,2.923,-.594;-.5047,1.7029,-1.8265;2.3168,1.1924,-1.752;.0195,.2483,1.7868;3.946,-1.6645,-.173;4.5244,-.4681,.9663;4.495,-1.51,-2.5234;5.4402,1.728,.1067;5.843,-.4623,-4.2996;6.7937,2.7739,-1.6641;7.0028,1.6833,-3.8775; 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 "1-OCTANOL" 312.2335999999998 AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:-1.6386,1.602,-.078;-1.8865,-.3177,-1.1973;1.9239,-.2515,1.1371;-4.808,-.1865,-.0321;-3.9753,-1.0956,.8017;-3.4665,.3053,.4915;-4.9957,-.5074,-1.4945;-6.0123,.4857,.5825;-4.3188,-1.469,2.1963;-2.2773,.4617,-.3608;-3.4407,-1.9186,3.0975;-3.8693,-2.3063,4.4792;-1.9772,-2.069,2.8188;-.408,1.859,-.7491;.7023,1.0368,-.1914;1.9783,.8134,-.8003;.731,.3707,.985;2.6773,.0239,.0512;4.0341,-.5866,-.0043;4.8759,.0347,-1.0854;4.997,-.5686,-2.3326;5.5278,1.2448,-.8598;5.7566,.0217,-3.335;6.2887,1.8359,-1.8573;6.4061,1.2247,-3.0994;-3.4597,-1.8663,.234;-3.533,1.0237,1.3008;-5.1152,.4022,-2.0867;-4.1732,-1.0788,-1.9182;-5.9029,-1.1016,-1.6222;-6.2682,1.3903,.0273;-6.8816,-.1751,.5514;-5.851,.7756,1.6211;-5.3614,-1.3858,2.4898;-3.6249,-3.3512,4.6884;-4.9408,-2.1751,4.6309;-3.3468,-1.7118,5.2337;-1.6585,-3.1041,2.9676;-1.3902,-1.4664,3.5177;-1.6947,-1.7773,1.8084;-.2197,2.923,-.594;-.5047,1.7029,-1.8265;2.3168,1.1924,-1.752;.0195,.2483,1.7868;3.946,-1.6645,-.173;4.5244,-.4681,.9663;4.495,-1.51,-2.5234;5.4402,1.728,.1067;5.843,-.4623,-4.2996;6.7937,2.7739,-1.6641;7.0028,1.6833,-3.8775; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 1.6280 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3034 GEPOL Volume 2456.9975 GEPOL Surface-area 1447.9295 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 17.9s) Overall time for CPCM initialization 18.0s -1079.75218207 2072.59689363 -3152.34907570 -5584.32789434 2431.97881864 -0.02517927 -2154.60651597 1074.85433390 2.00455676 91.000071498992 91.000071498992 182.000142997985 -106.462574635991 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 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22.2156 22.3636 22.5700 22.6002 22.6822 22.9121 23.0028 23.3313 23.4209 23.4988 23.6469 23.6891 24.0577 24.1654 24.3207 24.4825 24.4891 24.6842 24.8165 25.0219 25.1514 25.3404 25.5063 25.7471 25.8247 25.8663 26.0130 26.1135 26.2703 26.4363 26.6656 26.9583 27.0298 27.1695 27.3771 27.5783 27.6797 27.9627 28.0370 28.1246 28.2688 28.4500 28.5617 28.6894 28.7766 28.9237 28.9864 29.0977 29.1904 29.2778 29.4972 29.5763 29.6314 29.6844 29.8320 29.9906 30.0253 30.1094 30.3045 30.4829 30.5029 30.6093 30.7638 30.8481 30.9078 31.1235 31.3167 31.5854 31.6946 31.7752 31.8601 31.9766 32.0746 32.1635 32.3754 32.5058 32.7051 32.8119 32.8432 32.8923 33.2598 33.3188 33.4254 33.4962 33.5442 33.7091 33.8599 34.0446 34.1312 34.2833 34.5733 34.6536 34.8125 34.9115 35.0637 35.1569 35.3673 35.5876 35.6527 35.7584 36.0213 36.1120 36.1680 36.3076 36.4047 36.5517 36.5697 36.9900 37.0919 37.3219 37.4948 37.6077 37.6987 37.7462 38.0490 38.0700 38.1809 38.3939 38.5126 38.5825 38.8052 38.8647 38.9073 39.0352 39.2377 39.3385 39.5157 39.6089 39.7146 39.8349 39.9640 40.0982 40.1680 40.2923 40.4544 40.5023 40.6751 40.8254 41.0252 41.0616 41.2749 41.4130 41.6428 41.8006 41.9222 42.0772 42.2138 42.3011 42.5128 42.6467 42.6968 42.9401 43.0190 43.1081 43.2615 43.3316 43.5101 43.5186 43.6812 43.7402 43.9272 43.9700 44.0154 44.1133 44.2142 44.3338 44.5063 44.6264 44.7266 44.8110 45.0507 45.1199 45.3545 45.3949 45.5116 45.6452 45.7335 45.8029 45.9999 46.0628 46.1102 46.4743 46.5909 46.7123 46.8431 47.1049 47.1514 47.3855 47.5272 47.8133 47.9570 48.0622 48.2282 48.3078 48.4242 48.5088 48.5787 48.9156 49.0340 49.2767 49.3236 49.8001 49.8542 50.1895 50.3446 50.5747 50.8460 50.9360 51.2474 51.6249 51.6514 51.7803 51.9320 52.0798 52.2832 52.4825 52.8406 53.1183 53.1990 53.6379 54.0256 54.2695 54.3851 54.8292 55.1138 55.1367 55.3875 55.5077 55.8554 56.0807 56.3635 56.6563 56.7906 56.8865 57.3081 57.6215 57.8157 57.8862 57.9539 58.3043 58.3673 58.7563 58.7869 58.9853 59.3371 59.4537 59.6070 59.8671 60.3063 60.7039 60.9253 61.2213 61.5607 61.6635 61.9267 62.1424 62.2237 62.6660 62.8359 63.0593 63.3302 63.6536 64.2324 64.3310 64.4267 64.9557 64.9724 65.0499 65.3638 65.4868 66.2657 66.5650 66.9039 66.9767 67.2482 67.3127 67.4481 67.6099 67.8948 68.1511 68.6078 69.1552 69.3104 69.5345 69.7919 69.8727 70.1733 70.6654 70.8800 70.9649 71.1410 71.2044 71.3814 71.9360 71.9720 72.0611 72.2538 72.3890 72.5101 72.8820 73.2802 73.5213 73.6261 73.8863 74.1082 74.3181 74.5231 74.6842 74.9261 75.1067 75.3089 75.6030 75.7232 75.7868 75.9938 76.1050 76.1880 76.4013 76.5325 76.6444 76.6776 76.9028 77.4607 77.5684 77.6235 77.7206 77.8447 77.9814 78.0860 78.3135 78.4223 78.7031 78.7635 79.0239 79.2144 79.3800 79.4060 79.4770 79.6602 79.7222 79.8496 79.9370 80.1356 80.2033 80.4334 80.5593 80.6084 80.7379 80.9389 81.0153 81.2019 81.3433 81.3604 81.5212 81.6238 81.9101 82.0761 82.1283 82.2194 82.3223 82.4805 82.5243 82.5870 82.9343 83.1190 83.3164 83.4313 83.5001 83.6919 83.7948 83.8839 84.1870 84.3210 84.5160 84.5513 84.7470 84.8169 84.9159 85.0672 85.0755 85.2452 85.3207 85.3854 85.5786 85.6549 85.7613 85.8117 85.9075 86.0300 86.2774 86.2911 86.3786 86.4134 86.6899 86.8467 86.8745 87.0398 87.1869 87.2833 87.3698 87.5060 87.6582 87.7562 87.8413 87.9913 88.0349 88.2819 88.4058 88.6388 88.6480 88.8574 88.9087 88.9402 89.2501 89.3692 89.4054 89.4958 89.6564 89.7574 89.9511 90.0274 90.4791 90.6113 90.6823 90.8398 91.1574 91.2549 91.3716 91.5748 91.6842 91.7405 91.9142 92.0290 92.2161 92.2507 92.3317 92.4688 92.6012 92.7147 92.7844 92.8663 93.0410 93.1500 93.3532 93.4953 93.5099 93.6031 93.6350 93.7183 93.8003 94.1346 94.2618 94.3027 94.5486 94.7155 94.7816 94.9541 95.0097 95.1475 95.2500 95.4204 95.4820 95.6212 95.7116 95.7460 95.7663 96.1081 96.1906 96.5914 96.6361 96.7413 96.9017 97.0781 97.1395 97.3940 97.4390 97.6346 97.6972 97.8748 98.0104 98.1170 98.1848 98.4097 98.5555 98.6754 98.7943 98.9069 99.0034 99.0879 99.2249 99.3477 99.4611 99.6422 99.8616 99.9724 100.1820 100.2831 100.3836 100.6120 100.7974 100.9440 101.1449 101.1840 101.2180 101.5692 101.6804 101.8144 102.0258 102.1094 102.1189 102.3631 102.6111 102.7600 102.9439 103.0123 103.1497 103.3475 103.4124 103.6530 103.7379 103.9581 104.1065 104.3022 104.4748 104.8187 105.0429 105.1765 105.2653 105.3676 105.6178 105.7160 105.8550 105.8920 106.0886 106.3364 106.4715 106.6371 106.7530 106.8755 106.8828 107.0412 107.1766 107.2733 107.5625 107.6694 107.8427 107.9944 108.1110 108.3551 108.5261 108.7025 108.8440 108.8979 109.0103 109.2441 109.3357 109.4058 109.6359 109.8017 109.8830 110.0115 110.1885 110.2517 110.3694 110.6918 110.7532 111.0219 111.1251 111.3123 111.4641 111.6557 111.7396 111.8021 111.9966 112.2072 112.2552 112.3252 112.4875 112.4943 112.7738 112.8627 112.9786 113.2899 113.4266 113.6240 113.6846 113.9115 114.1263 114.2185 114.4085 114.5944 114.6355 114.7745 115.0354 115.1596 115.2762 115.4056 115.5219 115.5645 115.8264 115.9147 116.0175 116.0625 116.1929 116.3456 116.4773 116.5904 116.8793 116.9956 117.1577 117.2650 117.5877 117.6491 117.7202 117.8485 117.9328 118.1247 118.1772 118.2563 118.5868 118.6081 118.7013 118.7933 118.8159 118.9455 119.1890 119.2155 119.5776 119.6103 119.7430 119.9482 120.0929 120.3892 120.5725 120.6684 120.7143 120.7545 120.8572 121.2137 121.2886 121.8875 122.0583 122.1708 122.2812 122.5632 122.7919 123.2499 123.3404 123.6651 123.7643 124.0364 124.1654 124.7775 124.9062 125.1109 125.1923 125.3993 125.4956 125.7062 125.8996 126.0794 126.5250 126.7351 126.9370 127.1707 127.6328 128.0489 128.3088 128.4938 128.6459 128.8078 128.9297 129.2620 129.3105 129.4366 129.6136 129.8191 130.0119 130.2016 130.4073 130.4344 130.5555 130.7601 131.0342 131.0894 131.4278 131.5621 131.7743 132.0083 132.1926 132.4041 132.4993 132.8790 133.0706 133.2457 133.3514 133.6451 133.7076 133.8647 134.1135 134.5957 134.6904 134.8817 135.0716 135.0895 135.3809 135.6940 135.8202 136.2254 136.3623 136.9267 137.4328 137.5871 138.2345 138.3231 138.6571 138.6967 139.0692 139.2206 139.4600 139.5942 140.0470 140.3176 140.5387 140.7586 141.3361 141.4397 141.9234 141.9845 142.0969 142.4537 142.6262 142.7124 143.2143 143.4113 143.5096 143.5986 143.8064 144.3520 144.3802 144.6373 144.7301 144.9260 145.2386 145.3115 145.4324 145.5832 145.8992 146.0143 146.4581 146.6336 146.8003 147.1528 147.5110 147.6980 147.8894 147.9715 148.2659 148.3628 148.4535 148.7306 149.0509 149.1212 149.6880 149.8277 149.9095 150.0228 150.1787 150.2620 150.4174 150.5205 151.1446 151.2129 151.4389 151.7047 151.8755 152.1640 152.2467 152.3740 152.6276 152.8137 153.0960 153.2017 153.5061 153.8901 154.0214 154.2035 154.6741 154.8069 155.2441 155.3883 156.0322 156.3098 156.8753 157.1527 157.5836 157.6642 157.8264 157.9337 158.2535 158.9857 159.0657 159.2018 159.3275 159.4702 159.7779 159.8534 160.4092 160.5860 160.9476 161.2231 161.7985 162.3366 162.9341 163.3939 164.9525 165.7513 166.6190 168.1054 168.4723 168.8319 169.8240 171.9267 172.4465 173.3221 176.5811 178.5552 178.8157 179.5755 182.0232 184.7715 184.9846 186.3663 186.9026 188.6668 189.0076 189.1451 189.6007 192.4196 193.8499 196.0594 199.1538 201.8903 204.1886 204.7801 207.2787 620.4162 621.7786 622.0890 625.9010 631.8973 632.7246 634.7411 635.0704 636.8061 636.9680 639.0862 639.2755 639.8256 642.0200 642.5680 642.9467 645.0037 648.0080 650.6207 651.3635 652.1439 659.4590 1201.1424 1206.0548 1210.4892 -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 49 50 O O O C 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 H H H -0.292368 -0.466889 -0.285960 0.155610 -0.027900 -0.073141 -0.275688 -0.292503 -0.289005 0.350991 0.002112 -0.230144 -0.259393 0.111654 -0.057029 -0.311231 -0.067732 0.177351 -0.006179 -0.003045 -0.179120 -0.193894 -0.157125 -0.151138 -0.165430 0.101926 0.090077 0.098100 0.093277 0.094038 0.098124 0.100092 0.090736 0.122827 0.095115 0.088659 0.094278 0.104126 0.098036 0.076426 0.119373 0.113206 0.161346 0.186886 0.102312 0.107459 0.139859 0.140100 0.156197 0.156668 0.157950 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 O O O C 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 H H H 8.2924 8.4669 8.2860 5.8444 6.0279 6.0731 6.2757 6.2925 6.2890 5.6490 5.9979 6.2301 6.2594 5.8883 6.0570 6.3112 6.0677 5.8226 6.0062 6.0030 6.1791 6.1939 6.1571 6.1511 6.1654 0.8981 0.9099 0.9019 0.9067 0.9060 0.9019 0.8999 0.9093 0.8772 0.9049 0.9113 0.9057 0.8959 0.9020 0.9236 0.8806 0.8868 0.8387 0.8131 0.8977 0.8925 0.8601 0.8599 0.8438 0.8433 0.8421 8.0000 8.0000 8.0000 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 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 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0.9987 1.0013 1.0034 0.9959 1.0067 0.9966 1.0009 0.9963 1.0122 0.9915 1.0116 1.0008 0.9869 1.0050 1.0077 1.0043 1.0032 0.9912 0.9907 0.9901 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 1.1426 0.8996 1.8865 1.1039 1.0640 0.9541 0.8718 0.9386 0.9219 0.8820 0.9675 1.0077 1.0122 1.0194 0.9944 0.9884 0.9900 0.9898 0.9972 0.9948 1.8516 0.9949 0.9623 0.9513 0.9814 0.9998 0.9815 0.9828 0.9857 1.0079 0.8878 0.9539 1.0356 1.2234 1.6639 1.6422 0.9577 0.9618 0.9490 0.8599 0.9879 1.0157 1.3620 1.3521 1.4318 0.9911 1.4437 0.9963 1.4128 0.9828 1.3977 0.9825 0.9792 0 9 0 13 1 9 2 16 2 17 3 4 3 5 3 6 3 7 4 5 4 8 4 25 5 9 5 26 6 27 6 28 6 29 7 30 7 31 7 32 8 10 8 33 10 11 10 12 11 34 11 35 11 36 12 37 12 38 12 39 13 14 13 40 13 41 14 15 14 16 15 17 15 42 16 43 17 18 18 19 18 44 18 45 19 20 19 21 20 22 20 46 21 23 21 47 22 24 22 48 23 24 23 49 24 50 -0.023342292 -1079.775524358292 -22.38843 22.28393 -0.10450 -6.77128 7.34026 0.56898 9.06551 -8.48548 0.58003 0.81920 2.08225