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:-1.3156,1.4444,1.2204;-2.1787,1.6781,-.828;2.07,2.5141,-1.3513;-1.5154,-1.5758,.327;-2.3483,-1.2377,1.5199;-2.4656,-.3857,.2768;-.0235,-1.3485,.3846;-1.9016,-2.7496,-.5388;-3.5016,-2.078,1.9392;-1.9816,1.0017,.1595;-4.6511,-1.6073,2.4298;-5.7629,-2.5256,2.8353;-4.9351,-.1483,2.6125;-.6325,2.7081,1.1114;.6214,2.5514,.3302;1.8353,1.9308,.7723;.8272,2.8801,-.9659;2.6781,1.9291,-.2852;4.03,1.3536,-.4984;3.9535,.0727,-1.2966;3.492,-1.0954,-.6937;4.298,.0422,-2.6431;3.3815,-2.2712,-1.4204;4.1868,-1.1344,-3.3749;3.7287,-2.2938,-2.7661;-1.7948,-.78,2.3358;-3.3476,-.5522,-.3319;.2687,-.611,1.1294;.4809,-2.2826,.6415;.364,-1.0246,-.5838;-2.9816,-2.872,-.6216;-1.5047,-2.6258,-1.5481;-1.4895,-3.6767,-.1351;-3.3787,-3.1541,1.8518;-6.676,-2.3002,2.2784;-6.0093,-2.401,3.8927;-5.5144,-3.5731,2.6668;-4.0854,.4907,2.379;-5.2335,.0561,3.6437;-5.7737,.1638,1.9845;-.4208,2.992,2.1404;-1.2868,3.4655,.68;2.043,1.5302,1.7523;.2135,3.3697,-1.7058;4.4696,1.1589,.4809;4.6777,2.0736,-1.0035;3.2142,-1.0828,.3543;4.6597,.9429,-3.1245;3.0233,-3.1708,-.9363;4.4602,-1.1437,-4.4222;3.6435,-3.2105,-3.3349; 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 2164.2554592158 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 7.559e-06 Time for diagonalization 0.268 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.246 sec Total time needed 0.520 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:-1.3156,1.4444,1.2204;-2.1787,1.6781,-.828;2.07,2.5141,-1.3513;-1.5154,-1.5758,.327;-2.3483,-1.2377,1.5199;-2.4656,-.3857,.2768;-.0235,-1.3485,.3846;-1.9016,-2.7496,-.5388;-3.5016,-2.078,1.9392;-1.9816,1.0017,.1595;-4.6511,-1.6073,2.4298;-5.7629,-2.5256,2.8353;-4.9351,-.1483,2.6125;-.6325,2.7081,1.1114;.6214,2.5514,.3302;1.8353,1.9308,.7723;.8272,2.8801,-.9659;2.6781,1.9291,-.2852;4.03,1.3536,-.4984;3.9535,.0727,-1.2966;3.492,-1.0954,-.6937;4.298,.0422,-2.6431;3.3815,-2.2712,-1.4204;4.1868,-1.1344,-3.3749;3.7287,-2.2938,-2.7661;-1.7948,-.78,2.3358;-3.3476,-.5522,-.3319;.2687,-.611,1.1294;.4809,-2.2826,.6415;.364,-1.0246,-.5838;-2.9816,-2.872,-.6216;-1.5047,-2.6258,-1.5481;-1.4895,-3.6767,-.1351;-3.3787,-3.1541,1.8518;-6.676,-2.3002,2.2784;-6.0093,-2.401,3.8927;-5.5144,-3.5731,2.6668;-4.0855,.4907,2.379;-5.2335,.0561,3.6437;-5.7737,.1638,1.9845;-.4208,2.992,2.1404;-1.2868,3.4655,.68;2.043,1.5302,1.7523;.2135,3.3697,-1.7058;4.4696,1.1589,.4809;4.6777,2.0736,-1.0035;3.2142,-1.0828,.3543;4.6597,.9429,-3.1245;3.0233,-3.1708,-.9363;4.4602,-1.1437,-4.4222;3.6435,-3.2105,-3.3349; 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" 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:-1.3156,1.4444,1.2204;-2.1787,1.6781,-.828;2.07,2.5141,-1.3513;-1.5154,-1.5758,.327;-2.3483,-1.2377,1.5199;-2.4656,-.3857,.2768;-.0235,-1.3485,.3846;-1.9016,-2.7496,-.5388;-3.5016,-2.078,1.9392;-1.9816,1.0017,.1595;-4.6511,-1.6073,2.4298;-5.7629,-2.5256,2.8353;-4.9351,-.1483,2.6125;-.6325,2.7081,1.1114;.6214,2.5514,.3302;1.8353,1.9308,.7723;.8272,2.8801,-.9659;2.6781,1.9291,-.2852;4.03,1.3536,-.4984;3.9535,.0727,-1.2966;3.492,-1.0954,-.6937;4.298,.0422,-2.6431;3.3815,-2.2712,-1.4204;4.1868,-1.1344,-3.3749;3.7287,-2.2938,-2.7661;-1.7948,-.78,2.3358;-3.3476,-.5522,-.3319;.2687,-.611,1.1294;.4809,-2.2826,.6415;.364,-1.0246,-.5838;-2.9816,-2.872,-.6216;-1.5047,-2.6258,-1.5481;-1.4895,-3.6767,-.1351;-3.3787,-3.1541,1.8518;-6.676,-2.3002,2.2784;-6.0093,-2.401,3.8927;-5.5144,-3.5731,2.6668;-4.0854,.4907,2.379;-5.2335,.0561,3.6437;-5.7737,.1638,1.9845;-.4208,2.992,2.1404;-1.2868,3.4655,.68;2.043,1.5302,1.7523;.2135,3.3697,-1.7058;4.4696,1.1589,.4809;4.6777,2.0736,-1.0035;3.2142,-1.0828,.3543;4.6597,.9429,-3.1245;3.0233,-3.1708,-.9363;4.4602,-1.1437,-4.4222;3.6435,-3.2105,-3.3349; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 1.5200 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 3042 GEPOL Volume 2420.8309 GEPOL Surface-area 1434.4324 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1079.73765136 2164.25545922 -3243.99311058 -5767.81114408 2523.81803350 -0.03114698 -2154.60198429 1074.86433293 2.00453389 91.000105713830 91.000105713830 182.000211427661 -106.463465736083 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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967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 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 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22.1685 22.3497 22.4790 22.7463 23.0606 23.1207 23.2804 23.4596 23.5182 23.7191 23.9036 24.0764 24.1952 24.2971 24.4907 24.6681 24.8239 24.9690 25.0130 25.2402 25.5210 25.8440 25.9898 26.0280 26.2246 26.3368 26.4253 26.6905 26.7965 26.9372 27.0088 27.0347 27.2909 27.4050 27.5602 27.7307 27.8736 28.0090 28.1651 28.2275 28.4156 28.5483 28.6845 28.7851 28.8815 29.0550 29.1647 29.2579 29.3820 29.4538 29.5357 29.6520 29.6879 29.8102 30.0300 30.1029 30.1592 30.3388 30.4814 30.5813 30.7220 30.8981 31.0223 31.1831 31.3710 31.4712 31.6620 31.6978 31.8302 31.8560 31.9514 32.0494 32.2779 32.3282 32.4659 32.7226 32.7566 32.8830 33.0716 33.2591 33.3627 33.5217 33.6900 33.8289 34.0027 34.0255 34.1274 34.3809 34.4750 34.7647 34.7686 34.9983 35.0730 35.2784 35.2979 35.5008 35.6883 35.7694 35.8937 35.9954 36.2168 36.2805 36.4205 36.6775 36.8136 36.9033 37.0993 37.2213 37.2744 37.4379 37.6669 37.7373 37.8600 37.9531 38.1890 38.3013 38.3879 38.6049 38.6782 38.7874 38.8145 38.8897 39.1004 39.3335 39.4627 39.5918 39.8079 39.8338 39.9364 40.1035 40.1614 40.3686 40.4704 40.6183 40.7311 40.7491 40.9541 41.1297 41.1980 41.2255 41.4733 41.6331 41.7491 41.9634 42.0766 42.2092 42.2638 42.4077 42.6008 42.6138 42.7667 42.7960 42.9260 43.1091 43.1739 43.3340 43.4413 43.5770 43.7096 43.8387 43.9819 44.1309 44.3694 44.5021 44.5837 44.7139 44.8317 45.0282 45.1155 45.1525 45.4075 45.5463 45.6110 45.7404 45.7747 45.9498 46.0472 46.1528 46.3510 46.4844 46.6249 46.7035 46.8773 47.0719 47.1168 47.2908 47.4131 47.5312 47.5502 47.8293 47.8751 48.1974 48.2273 48.5407 48.7557 49.0428 49.0514 49.2594 49.4102 49.5756 49.7557 49.9956 50.0572 50.2149 50.4414 50.5912 50.8006 50.9057 51.3424 51.5584 51.6903 51.8250 51.9129 52.2008 52.5802 52.9283 53.1730 53.4976 53.5139 53.7415 54.1740 54.6565 54.9051 55.0334 55.2796 55.4351 55.7031 55.9702 56.1882 56.3570 56.6716 56.8574 57.0465 57.2231 57.5503 57.9111 57.9899 58.1008 58.3251 58.5534 58.7779 58.9583 59.2278 59.4617 59.5804 59.6892 59.9101 60.0694 60.6382 60.7138 61.1504 61.3909 61.5050 61.7147 62.0124 62.3293 62.4512 62.7139 63.0896 63.1190 63.2578 63.9129 64.0762 64.1008 64.5942 64.7727 64.9228 65.0857 65.2676 65.4230 65.8408 66.5638 66.8832 67.1066 67.1869 67.3992 67.5559 67.7024 67.8719 68.5246 68.8343 69.0448 69.4204 69.6948 69.8140 70.1580 70.3750 70.6019 70.7463 70.8677 70.9944 71.3181 71.4463 71.7688 71.8195 72.3606 72.4478 72.6876 72.8948 72.9929 73.3705 73.6393 73.7686 73.9013 74.1794 74.4331 74.5309 74.8444 74.8688 75.1293 75.3852 75.6404 75.7754 75.9640 76.1476 76.4219 76.5294 76.5585 76.6973 76.8037 77.3281 77.3380 77.4545 77.6594 77.7419 77.8552 78.0661 78.2095 78.3196 78.5611 78.6565 78.6715 78.8634 78.8979 79.1345 79.1935 79.3917 79.4344 79.5221 79.6337 79.7492 79.9248 80.1598 80.2029 80.4879 80.5688 80.7965 80.9212 81.0394 81.1761 81.3679 81.5746 81.7448 81.8967 82.0195 82.1508 82.3338 82.3753 82.5289 82.6607 82.8055 82.8919 83.1254 83.1934 83.4374 83.4835 83.6117 83.7520 83.7806 83.8274 84.0226 84.3751 84.4019 84.5178 84.6144 84.7592 84.9315 85.0307 85.1853 85.3403 85.3812 85.4889 85.5842 85.6746 85.8352 85.9398 85.9712 86.1297 86.2778 86.4910 86.6725 86.6922 86.8150 86.9309 87.0292 87.0318 87.1253 87.2278 87.3648 87.5544 87.6424 87.7754 87.9262 88.2180 88.2789 88.4326 88.5223 88.7840 88.8786 88.8928 88.9612 89.1983 89.2972 89.3787 89.4297 89.7298 89.7534 89.8405 89.9559 90.2395 90.3832 90.4252 90.5480 90.8006 90.9497 90.9721 91.1613 91.4595 91.5404 91.7370 91.7924 91.8475 92.1622 92.2633 92.3608 92.4719 92.5639 92.7159 92.7991 92.8628 93.1150 93.1601 93.2942 93.3030 93.4771 93.5907 93.7927 93.9015 94.0206 94.2912 94.3583 94.3813 94.4866 94.6331 94.7128 94.8133 94.9779 95.2906 95.3443 95.4116 95.5657 95.6294 95.7767 95.8562 96.0974 96.3611 96.5186 96.5673 96.7516 96.8266 96.8941 97.0645 97.3603 97.4524 97.5632 97.7072 97.8182 97.9005 98.0720 98.1113 98.2071 98.2893 98.3849 98.5813 98.6362 98.7020 98.9840 99.0851 99.1756 99.2000 99.5153 99.7399 99.8801 99.9660 100.0668 100.1155 100.2175 100.2670 100.3081 100.4185 100.5774 100.9403 101.0950 101.4698 101.5809 101.6907 102.0084 102.0777 102.1831 102.3448 102.4929 102.7460 102.8518 102.9439 103.1340 103.3672 103.4261 103.6038 103.7604 103.9712 104.1326 104.1915 104.6049 104.7275 105.0645 105.2005 105.2507 105.3972 105.5479 105.7283 105.8647 105.9450 106.1446 106.3225 106.3976 106.4679 106.5874 106.6087 107.0726 107.1279 107.1455 107.2771 107.6036 107.7209 107.8279 108.0398 108.2582 108.4054 108.5443 108.6403 108.7400 108.9207 109.1273 109.2482 109.3807 109.4374 109.6295 109.7330 109.8076 109.8993 110.1103 110.1607 110.3979 110.5979 110.7104 110.8442 110.9396 111.2206 111.4653 111.5403 111.6788 111.8683 112.0206 112.0590 112.2696 112.3942 112.6067 112.6570 112.8172 113.0130 113.0802 113.1585 113.2924 113.5193 113.6021 113.8031 113.8966 114.0219 114.1880 114.5193 114.7589 114.8750 115.0184 115.2326 115.4400 115.5194 115.6540 115.7330 115.8531 116.0788 116.2418 116.3156 116.4607 116.5904 116.7603 116.8594 116.9788 117.2789 117.3246 117.3990 117.5530 117.7485 117.8180 117.9414 118.1768 118.2793 118.2893 118.5125 118.5392 118.6592 118.7023 118.7889 119.0477 119.1145 119.2691 119.3819 119.6165 119.7298 119.9013 120.3488 120.3846 120.5091 120.6180 120.6464 120.8907 121.0336 121.1106 121.1713 121.6364 121.8037 121.8530 122.0836 122.2018 122.5774 123.0518 123.3008 123.3507 123.4169 123.8983 124.0269 124.1655 124.3059 124.5570 124.7971 125.1626 125.2979 125.5393 125.8004 126.0374 126.3206 126.4573 126.5616 126.7865 126.9892 127.1110 127.3261 127.5307 127.8847 128.4116 128.4701 128.8526 128.9167 129.1901 129.2024 129.2697 129.7491 129.8192 130.0381 130.3345 130.5223 130.8106 130.9317 131.0545 131.2801 131.3761 131.5425 131.5844 131.9219 132.1060 132.3120 132.5464 132.6441 133.0490 133.2485 133.3793 133.4803 133.6472 133.9979 134.4382 134.5106 134.7955 134.8537 134.9546 135.1783 135.4164 135.7302 136.0778 136.3347 136.4569 136.8844 137.0315 137.4320 137.5074 138.1104 138.3468 138.7280 139.0651 139.2124 139.4227 140.1167 140.2029 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186.5505 187.2571 188.2774 188.7289 188.8211 189.3915 192.4833 193.6150 195.7829 198.8144 201.5848 204.4184 204.8410 207.4841 619.4867 621.2711 623.0285 625.8438 631.6633 632.5767 634.8003 635.2587 636.6372 636.9960 638.8478 639.6085 639.9696 641.4789 642.7945 643.9812 645.2973 648.4632 650.9660 651.5842 651.8243 659.3486 1199.3029 1206.6316 1210.7800 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 -0.281789 -0.499285 -0.285111 0.190122 0.022077 -0.144272 -0.336572 -0.295137 -0.324090 0.424535 -0.013776 -0.230209 -0.238666 0.070240 -0.047619 -0.402257 -0.019742 0.235117 -0.049464 0.074411 -0.253612 -0.200619 -0.149202 -0.155626 -0.174544 0.107448 0.097317 0.100317 0.104290 0.110892 0.094130 0.098424 0.098559 0.124042 0.094718 0.096518 0.090271 0.078069 0.101155 0.099742 0.120906 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1.0026 1.0001 1.0027 0.9966 0.9961 1.0060 1.0196 0.9998 0.9985 0.9951 1.0091 1.0066 1.0006 1.0073 1.0105 0.9955 1.0038 0.9906 0.9897 0.9889 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 1.1812 0.8686 1.8533 1.1320 1.0496 0.9422 0.8609 0.9418 0.9239 0.9222 0.9369 1.0006 1.0144 1.0139 0.9781 0.9830 0.9962 0.9940 0.9897 0.9979 1.8639 0.9969 0.9642 0.9599 0.9802 0.9820 0.9985 0.9992 0.9847 0.9829 0.8941 0.9803 1.0277 1.1685 1.6656 1.6256 0.9917 0.9658 0.9173 0.8738 1.0144 1.0078 1.3228 1.3693 1.4326 0.9925 1.4299 0.9890 1.3991 0.9843 1.4137 0.9833 0.9811 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 -0.026471764 -1079.764123126882 -16.80800 17.28968 0.48168 -17.00608 16.36418 -0.64190 9.96191 -8.57347 1.38844 1.60369 4.07626