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 51 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 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 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 3 324.2442999999998 AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.1981,-2.3221,.5429;.6688,-2.5709,-1.6224;2.8387,2.082,.6429;-2.7361,-2.5761,-.4447;-2.3976,-1.1795,-.0137;-1.5124,-1.8888,-1.0243;-3.8711,-2.8153,-1.4119;-2.5904,-3.6925,.5608;-3.1699,.0021,-.4427;-.12,-2.2933,-.7493;-3.4471,1.0851,.2923;-4.2448,2.2158,-.2861;-2.9993,1.3031,1.7057;1.5445,-2.6532,.8841;2.5092,-1.5659,.502;2.1907,-.2346,.7482;3.7325,-1.8879,-.073;3.0884,.7617,.3915;4.6332,-.8841,-.3974;4.3135,.4468,-.1792;1.6174,2.63,.3688;.8251,2.2202,-.698;1.2179,3.6835,1.1811;-.3719,2.8792,-.9441;.0257,4.3395,.9151;-.7756,3.9412,-.1463;-1.9771,-1.1215,.9833;-1.6317,-1.5776,-2.0567;-4.8292,-2.8204,-.8878;-3.756,-3.7867,-1.897;-3.928,-2.0659,-2.2005;-3.5529,-3.8753,1.0434;-1.8733,-3.4762,1.3495;-2.2888,-4.6229,.0745;-3.5395,-.0154,-1.464;-5.1782,2.3596,.2653;-4.4961,2.0527,-1.3342;-3.6995,3.1605,-.2132;-3.8348,1.6311,2.3286;-2.2513,2.1003,1.7492;-2.567,.4215,2.1749;1.8354,-3.6064,.438;1.5254,-2.7874,1.966;1.2462,.0258,1.2123;3.9791,-2.9233,-.2731;5.5859,-1.1368,-.8443;5.005,1.2355,-.4474;1.1314,1.4049,-1.3413;1.8441,3.9915,2.0092;-.9878,2.5604,-1.7754;-.278,5.1648,1.5463;-1.7051,4.4556,-.3515; 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 1560 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 188 Dim 1170 ENuc 2339.6195982831 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 6.537e-06 Time for diagonalization 0.302 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.281 sec Total time needed 0.590 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 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 1 324.2442999999998 AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.1981,-2.3221,.5429;.6688,-2.5709,-1.6224;2.8387,2.082,.6429;-2.7361,-2.5761,-.4447;-2.3976,-1.1795,-.0137;-1.5124,-1.8888,-1.0243;-3.8711,-2.8153,-1.4119;-2.5904,-3.6925,.5608;-3.1699,.0021,-.4427;-.12,-2.2933,-.7493;-3.4471,1.0851,.2923;-4.2448,2.2158,-.2861;-2.9993,1.3031,1.7057;1.5445,-2.6532,.8841;2.5092,-1.5659,.502;2.1907,-.2346,.7482;3.7325,-1.8879,-.073;3.0884,.7617,.3915;4.6332,-.8841,-.3974;4.3135,.4468,-.1792;1.6174,2.63,.3688;.8251,2.2202,-.698;1.2179,3.6835,1.1811;-.3719,2.8792,-.9441;.0257,4.3395,.9151;-.7756,3.9412,-.1463;-1.9771,-1.1215,.9833;-1.6317,-1.5776,-2.0567;-4.8292,-2.8204,-.8878;-3.756,-3.7867,-1.897;-3.928,-2.0659,-2.2005;-3.5529,-3.8753,1.0434;-1.8733,-3.4762,1.3495;-2.2888,-4.6229,.0745;-3.5395,-.0154,-1.464;-5.1782,2.3596,.2653;-4.4961,2.0527,-1.3342;-3.6995,3.1605,-.2132;-3.8348,1.6311,2.3286;-2.2513,2.1003,1.7492;-2.567,.4215,2.1749;1.8354,-3.6064,.438;1.5254,-2.7874,1.966;1.2462,.0258,1.2123;3.9791,-2.9233,-.2731;5.5859,-1.1368,-.8443;5.005,1.2355,-.4474;1.1314,1.4049,-1.3413;1.8441,3.9915,2.0092;-.9878,2.5604,-1.7754;-.278,5.1648,1.5463;-1.7051,4.4556,-.3515; 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" 324.2442999999998 AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.1981,-2.3221,.5429;.6688,-2.5709,-1.6224;2.8387,2.082,.6429;-2.7361,-2.5761,-.4447;-2.3976,-1.1795,-.0137;-1.5124,-1.8888,-1.0243;-3.8711,-2.8153,-1.4119;-2.5904,-3.6925,.5608;-3.1699,.0021,-.4427;-.12,-2.2933,-.7493;-3.4471,1.0851,.2923;-4.2448,2.2158,-.2861;-2.9993,1.3031,1.7057;1.5445,-2.6532,.8841;2.5092,-1.5659,.502;2.1907,-.2346,.7482;3.7325,-1.8879,-.073;3.0884,.7617,.3915;4.6332,-.8841,-.3974;4.3135,.4468,-.1792;1.6174,2.63,.3688;.8251,2.2202,-.698;1.2179,3.6835,1.1811;-.3719,2.8792,-.9441;.0257,4.3395,.9151;-.7756,3.9412,-.1463;-1.9771,-1.1215,.9833;-1.6317,-1.5776,-2.0567;-4.8292,-2.8204,-.8878;-3.756,-3.7867,-1.897;-3.928,-2.0659,-2.2005;-3.5529,-3.8753,1.0434;-1.8733,-3.4762,1.3495;-2.2888,-4.6229,.0745;-3.5395,-.0154,-1.464;-5.1782,2.3596,.2653;-4.4961,2.0527,-1.3342;-3.6995,3.1605,-.2132;-3.8348,1.6311,2.3286;-2.2513,2.1003,1.7492;-2.567,.4215,2.1749;1.8354,-3.6064,.438;1.5254,-2.7874,1.966;1.2462,.0258,1.2123;3.9791,-2.9233,-.2731;5.5859,-1.1368,-.8443;5.005,1.2355,-.4474;1.1314,1.4049,-1.3413;1.8441,3.9915,2.0092;-.9878,2.5604,-1.7754;-.278,5.1648,1.5463;-1.7051,4.4556,-.3515; 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 3113 GEPOL Volume 2521.1137 GEPOL Surface-area 1463.1798 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1117.86827571 2339.61959828 -3457.48787400 -6168.69368747 2711.20581348 -0.02711106 -2230.67376687 1112.80549115 2.00454957 93.999973159557 93.999973159557 187.999946319114 -110.230357751083 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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15.9812 15.9879 16.0114 16.1578 16.2438 16.3114 16.4582 16.4902 16.6087 16.6705 16.8263 16.8676 16.9708 16.9930 17.1933 17.2656 17.3494 17.5159 17.6138 17.7573 17.8049 18.1602 18.3184 18.3271 18.4184 18.5836 18.7179 18.7921 18.9166 19.1321 19.3439 19.4225 19.4668 19.6043 19.7451 19.9110 20.1578 20.2272 20.2733 20.4442 20.5313 20.7782 20.8305 20.9183 20.9564 21.1235 21.1455 21.3109 21.5657 21.7449 21.8786 22.0352 22.0991 22.2134 22.2497 22.5015 22.6015 22.7540 22.8665 23.0309 23.1394 23.3888 23.5441 23.6045 23.6817 23.7598 23.9428 24.1363 24.3408 24.3770 24.4827 24.6015 24.8802 25.0084 25.1169 25.1821 25.3898 25.5280 25.7019 25.8447 25.9283 26.2438 26.3444 26.6293 26.6841 26.8369 27.0929 27.1358 27.2935 27.3973 27.4995 27.6079 27.8330 27.8748 27.9740 28.2358 28.3624 28.4989 28.7013 28.8175 28.8442 28.9931 29.2102 29.2418 29.3031 29.3837 29.5107 29.5895 29.8714 29.9299 30.0663 30.2009 30.3250 30.3943 30.6745 30.8432 30.8748 31.0537 31.1117 31.2586 31.3956 31.5038 31.6569 31.7121 31.8920 31.9314 32.0226 32.3100 32.4265 32.5221 32.5994 32.7284 33.0855 33.1410 33.1694 33.3063 33.4513 33.5256 33.6322 33.6959 33.8912 33.9690 34.1391 34.2726 34.4586 34.5756 34.7506 34.8565 35.0799 35.1578 35.2681 35.4258 35.5274 35.7632 35.9322 36.0315 36.0839 36.2485 36.3954 36.4761 36.5952 36.7355 36.8225 36.9150 37.0041 37.0749 37.1990 37.4878 37.5947 37.6456 37.8165 37.9184 38.0745 38.1367 38.2636 38.4540 38.6588 38.6946 38.7651 38.9669 38.9985 39.0990 39.1691 39.2701 39.3988 39.5159 39.6668 39.7929 40.0586 40.2844 40.3969 40.5558 40.6128 40.7102 40.8366 40.9316 41.1047 41.3107 41.3811 41.5327 41.7194 41.8082 42.0759 42.1944 42.2844 42.4671 42.5154 42.7453 42.9209 42.9514 43.0562 43.1795 43.2099 43.2420 43.2873 43.5865 43.7451 43.9201 44.0220 44.1997 44.2312 44.3942 44.4879 44.6547 44.6988 44.7859 44.9375 45.0213 45.0919 45.2796 45.5661 45.6192 45.7689 45.8054 45.9697 46.1669 46.3383 46.3779 46.4339 46.6527 46.8600 46.9158 47.0275 47.1842 47.3378 47.5611 47.6700 47.7764 48.1192 48.2345 48.3713 48.5191 48.6398 48.7547 48.8775 49.0785 49.1373 49.2641 49.4325 49.7115 49.8690 50.1449 50.1930 50.4303 50.5479 50.6861 51.0026 51.0993 51.2881 51.5402 51.5810 51.7737 52.0587 52.2786 52.4602 52.8332 52.9079 53.0619 53.1783 53.4539 53.8554 53.8968 54.2145 54.8954 54.9152 55.0065 55.4074 55.6718 56.1174 56.3418 56.4496 56.5307 56.6139 56.9352 57.0048 57.4092 57.5660 57.7310 57.7919 57.8949 58.1743 58.3124 58.5182 58.8526 59.3733 59.6602 59.7169 59.9089 59.9419 60.4371 60.6339 60.7756 61.1515 61.3706 61.5098 61.9130 62.0297 62.4758 63.0039 63.2343 63.3502 63.4588 63.7064 63.8941 63.9493 64.3721 64.5008 64.9438 65.1523 65.2336 65.3369 65.6909 65.9781 66.2551 66.3708 66.6076 66.6277 67.0013 67.3658 67.4813 67.6255 67.6728 68.0551 68.1485 68.5673 68.7505 69.1777 69.4539 69.5332 70.0967 70.2005 70.3766 70.6073 71.0856 71.1074 71.4902 71.8590 71.9498 72.2090 72.5030 72.7458 72.9524 73.2024 73.4050 73.7205 73.9592 74.0191 74.2614 74.4225 74.4634 74.7249 74.8453 75.0736 75.4363 75.6420 75.7122 75.8035 75.9365 76.3273 76.3527 76.7417 76.7804 76.9676 77.0513 77.2229 77.3156 77.4567 77.5635 77.7995 77.9017 78.0819 78.1518 78.3502 78.4832 78.5461 78.7230 78.8390 79.0559 79.1079 79.1935 79.3358 79.4383 79.5257 79.7004 79.7531 79.9065 80.0809 80.2797 80.3317 80.5262 80.6576 80.7146 80.9013 81.1569 81.2751 81.3391 81.3685 81.5768 81.6658 81.9824 82.0926 82.2843 82.3116 82.4225 82.5154 82.6110 82.6576 82.7780 82.9329 83.0454 83.1784 83.3431 83.5946 83.6843 83.7630 83.8860 84.1292 84.2034 84.3895 84.5252 84.5818 84.7481 84.8463 85.1396 85.2165 85.2569 85.4276 85.4551 85.5171 85.6884 85.7294 85.7901 85.9973 86.0267 86.1481 86.4119 86.4915 86.6252 86.6888 86.7372 86.8538 86.9256 87.0206 87.1441 87.2559 87.3897 87.4408 87.5101 87.7374 87.8790 87.9556 88.2042 88.3989 88.6186 88.7091 88.7407 88.8865 88.9800 89.1327 89.1644 89.3771 89.4895 89.6703 89.7997 89.8810 90.0725 90.1838 90.3407 90.3834 90.5005 90.5986 90.7068 90.9190 91.0735 91.2269 91.4064 91.7185 91.7909 91.9993 92.1794 92.3561 92.3777 92.5496 92.5680 92.7444 92.7855 92.9595 93.1451 93.2172 93.3320 93.4038 93.5446 93.5572 93.7315 93.8608 93.9649 94.0506 94.1564 94.2007 94.3651 94.4065 94.5414 94.7447 94.8124 94.9602 95.0175 95.1239 95.2532 95.4187 95.5135 95.5985 95.6684 95.8729 95.9831 96.2031 96.2970 96.5226 96.6984 96.8367 96.8699 97.0109 97.1016 97.1510 97.4180 97.4616 97.5177 97.6547 97.7303 97.7750 98.0077 98.2519 98.3736 98.5083 98.7426 98.8737 99.0267 99.0796 99.2616 99.2941 99.3771 99.4221 99.5258 99.8443 99.9494 100.0828 100.2017 100.3647 100.7085 100.7196 100.8338 101.0017 101.1045 101.2980 101.6574 101.7012 101.9982 102.1153 102.1854 102.3825 102.5179 102.6734 102.7777 103.0151 103.1628 103.3184 103.4349 103.5343 103.7959 104.0087 104.2133 104.3107 104.5814 104.6195 104.8502 105.1092 105.1370 105.2811 105.4746 105.6197 105.6811 105.8198 105.9201 106.0079 106.2060 106.2890 106.3636 106.4107 106.6256 106.7629 106.9162 107.1618 107.2982 107.3637 107.5794 107.8384 107.9090 108.0142 108.1883 108.2391 108.4525 108.6999 108.8634 109.0312 109.0750 109.2232 109.4084 109.5651 109.7502 109.7801 109.9252 110.1201 110.2601 110.4428 110.5110 110.6149 110.7367 110.7493 110.9636 111.2869 111.4377 111.4736 111.6304 111.7945 111.8409 112.1175 112.2366 112.3046 112.6484 112.8003 112.9000 113.0884 113.1930 113.3754 113.5319 113.7822 113.9508 114.0706 114.1796 114.4069 114.5469 114.6594 114.6772 114.9823 115.1850 115.2731 115.4307 115.6022 115.6630 115.8494 115.9962 116.0370 116.2984 116.4811 116.6057 116.6975 116.8603 117.0340 117.0495 117.1328 117.2982 117.3547 117.5487 117.5940 117.6384 117.7225 117.8359 117.9907 118.0901 118.3716 118.4075 118.5029 118.5361 118.6779 118.8820 119.0658 119.2163 119.3496 119.6474 119.6598 119.6932 119.8756 120.1423 120.2552 120.4137 120.5493 120.7875 120.7959 120.8928 121.0470 121.3218 121.4457 121.5958 121.7894 121.9716 122.2215 122.4245 122.5186 122.5641 122.9476 123.0159 123.2016 123.3953 123.7473 123.8615 124.1874 124.2768 124.6344 124.9862 125.3297 125.6581 125.8950 126.0485 126.3254 126.5041 126.7334 126.8241 127.0662 127.3954 127.9909 128.0698 128.1356 128.5266 128.7650 128.8389 129.2676 129.2942 129.4608 129.6208 129.8658 129.9044 130.0669 130.2379 130.3252 130.5665 130.6572 130.8993 131.0288 131.1433 131.2590 131.3000 131.4731 131.6236 131.6803 131.9228 132.0423 132.2918 132.6724 132.9374 133.0474 133.1969 133.3390 133.6171 133.7726 133.9847 134.1688 134.5357 134.7301 135.1487 135.2618 135.4188 135.7588 135.8085 136.0312 136.4722 136.5741 136.9598 137.2257 137.7050 138.0524 138.2679 138.6588 138.7976 138.8931 139.1471 139.3490 139.6240 140.0240 140.1559 140.2177 140.5545 140.7612 141.1538 141.4038 141.6592 141.8340 142.1825 142.2816 143.0675 143.1388 143.6490 143.9146 144.3324 144.4604 144.5682 144.6978 144.8796 145.1744 145.3725 145.3972 145.7739 145.9000 145.9477 146.1768 146.4659 146.6121 146.7325 146.8980 147.0768 147.3571 147.4775 147.8568 148.1469 148.2351 148.3023 148.6099 148.7945 148.9923 149.0772 149.3824 149.6386 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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 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 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 -0.285242 -0.463051 -0.329898 0.089620 0.085912 -0.105677 -0.278009 -0.272351 -0.295675 0.405509 -0.068997 -0.218649 -0.250081 0.074590 0.051998 -0.236580 -0.226020 0.270680 -0.110363 -0.251319 0.306212 -0.190776 -0.260578 -0.138250 -0.101395 -0.233133 0.097085 0.087975 0.097500 0.097403 0.088313 0.094959 0.091008 0.100127 0.114980 0.101959 0.089940 0.085928 0.100015 0.090458 0.092486 0.117103 0.117964 0.144292 0.140409 0.157371 0.146095 0.152704 0.144360 0.158736 0.156256 0.166096 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 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 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 8.2852 8.4631 8.3299 5.9104 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