Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 49 Cl F F F O O O O O O N N 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 1 2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 456.67200959999974 AuxInfo=1/0/N:32,17,18,27,31,24,28,30,20,22,14,19,26,15,21,25,23,16,13,29,1,2,3,4,12,11,8,10,9,7,6,5/E:(2,3)(22,23,24)/CRV:1.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.1,28.1,29.1,30.1/rA:50nClFFFOOO1O1O1O1NNCC3C3C3CCC3C3C3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s5;s11;s12;s7s11s12;s13;s13;;s14s19;s8s11;s15s21;s6s9s13;s14;s5s10s19;s1s19;s12;s24s26;s2s3s4s15;s6;s30;s31;s17;s17;s17;s18;s18;s18;s20;s22;s24;s27;s27;s27;s28;s30;s30;s31;s32;s32;/rC:3.1403,-3.5368,.4425;-5.5742,2.307,-1.3235;-6.3652,.5639,-2.2856;-6.6321,.8153,-.1734;2.5243,.615,-.8716;3.0469,1.9471,1.3509;-1.954,.087,1.5059;-2.3125,-2.0902,-2.4568;5.1099,2.4822,.6538;3.804,-.7113,.3938;-2.1055,-.9707,-.4877;-3.7726,.543,.2192;3.5271,1.637,-.945;-.8353,-1.5785,-.2501;-4.469,.2691,-.9336;-2.5676,-.1025,.4887;2.8047,2.8425,-1.5436;4.686,1.2096,-1.8331;1.5669,-1.367,-.1184;.3091,-.8157,-.3499;-2.7708,-1.2979,-1.675;-4.0276,-.5996,-1.8529;4.0182,2.0377,.449;-.7486,-2.923,.0618;2.7655,-.4838,-.1587;1.6452,-2.7275,.19;-4.2571,1.4479,1.2625;.4915,-3.4954,.2694;-5.7746,.9949,-1.179;3.383,2.2404,2.7115;4.1487,1.1252,3.3438;5.3236,1.2924,3.9311;3.4859,3.6897,-1.6132;2.4524,2.6094,-2.5489;1.9482,3.139,-.9382;4.3048,.8966,-2.8054;5.3628,2.0468,-1.9907;5.26,.3944,-1.4005;.2262,.2322,-.5982;-4.5762,-.8073,-2.7566;-1.641,-3.5288,.1388;-4.6147,2.3801,.8381;-5.0452,.9853,1.8535;-3.428,1.6757,1.9212;.5697,-4.5484,.4987;2.4169,2.3703,3.2014;3.9318,3.182,2.7798;3.6852,.145,3.3156;5.8407,.4698,4.4054;5.8203,2.2543,3.9476; 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 1768 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 244 Dim 1255 ENuc 3534.6482010758 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 6.134e-06 Time for diagonalization 0.547 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.310 sec Total time needed 0.864 sec 17 9 9 9 8 8 8 8 8 8 7 7 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 1 456.67200959999974 AuxInfo=1/0/N:32,17,18,27,31,24,28,30,20,22,14,19,26,15,21,25,23,16,13,29,1,2,3,4,12,11,8,10,9,7,6,5/E:(2,3)(22,23,24)/CRV:1.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.1,28.1,29.1,30.1/rA:50nClFFFOOO1O1O1O1NNCC3C3C3CCC3C3C3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s5;s11;s12;s7s11s12;s13;s13;;s14s19;s8s11;s15s21;s6s9s13;s14;s5s10s19;s1s19;s12;s24s26;s2s3s4s15;s6;s30;s31;s17;s17;s17;s18;s18;s18;s20;s22;s24;s27;s27;s27;s28;s30;s30;s31;s32;s32;/rC:3.1403,-3.5368,.4425;-5.5742,2.307,-1.3235;-6.3652,.5639,-2.2856;-6.6321,.8153,-.1734;2.5243,.615,-.8716;3.0469,1.9471,1.3509;-1.954,.087,1.5059;-2.3125,-2.0902,-2.4568;5.1099,2.4822,.6538;3.804,-.7113,.3938;-2.1055,-.9707,-.4877;-3.7726,.543,.2192;3.5271,1.637,-.945;-.8353,-1.5785,-.2501;-4.469,.2691,-.9336;-2.5676,-.1025,.4887;2.8047,2.8425,-1.5436;4.686,1.2096,-1.8331;1.5669,-1.367,-.1184;.3091,-.8157,-.3499;-2.7708,-1.2979,-1.675;-4.0276,-.5996,-1.8529;4.0182,2.0377,.449;-.7486,-2.923,.0618;2.7655,-.4838,-.1587;1.6452,-2.7275,.19;-4.2571,1.4479,1.2625;.4915,-3.4954,.2694;-5.7746,.9949,-1.179;3.383,2.2404,2.7115;4.1487,1.1252,3.3438;5.3236,1.2924,3.9311;3.4859,3.6897,-1.6132;2.4524,2.6094,-2.5489;1.9482,3.139,-.9382;4.3048,.8966,-2.8054;5.3628,2.0468,-1.9907;5.26,.3944,-1.4005;.2262,.2322,-.5982;-4.5762,-.8073,-2.7566;-1.641,-3.5288,.1388;-4.6147,2.3801,.8381;-5.0452,.9853,1.8535;-3.428,1.6757,1.9212;.5697,-4.5484,.4987;2.4169,2.3703,3.2014;3.9318,3.182,2.7798;3.6852,.145,3.3156;5.8407,.4698,4.4054;5.8203,2.2543,3.9476; 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 4 456.67200959999974 AuxInfo=1/0/N:32,17,18,27,31,24,28,30,20,22,14,19,26,15,21,25,23,16,13,29,1,2,3,4,12,11,8,10,9,7,6,5/E:(2,3)(22,23,24)/CRV:1.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.1,28.1,29.1,30.1/rA:50nClFFFOOO1O1O1O1NNCC3C3C3CCC3C3C3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s5;s11;s12;s7s11s12;s13;s13;;s14s19;s8s11;s15s21;s6s9s13;s14;s5s10s19;s1s19;s12;s24s26;s2s3s4s15;s6;s30;s31;s17;s17;s17;s18;s18;s18;s20;s22;s24;s27;s27;s27;s28;s30;s30;s31;s32;s32;/rC:3.1403,-3.5368,.4425;-5.5742,2.307,-1.3235;-6.3652,.5639,-2.2856;-6.6321,.8153,-.1734;2.5243,.615,-.8716;3.0469,1.9471,1.3509;-1.954,.087,1.5059;-2.3125,-2.0902,-2.4568;5.1099,2.4822,.6538;3.804,-.7113,.3938;-2.1055,-.9707,-.4877;-3.7726,.543,.2192;3.5271,1.637,-.945;-.8353,-1.5785,-.2501;-4.469,.2691,-.9336;-2.5676,-.1025,.4887;2.8047,2.8425,-1.5436;4.686,1.2096,-1.8331;1.5669,-1.367,-.1184;.3091,-.8157,-.3499;-2.7708,-1.2979,-1.675;-4.0276,-.5996,-1.8529;4.0182,2.0377,.449;-.7486,-2.923,.0618;2.7655,-.4838,-.1587;1.6452,-2.7275,.19;-4.2571,1.4479,1.2625;.4915,-3.4954,.2694;-5.7746,.9949,-1.179;3.383,2.2404,2.7115;4.1487,1.1252,3.3438;5.3236,1.2924,3.9311;3.4859,3.6897,-1.6132;2.4524,2.6094,-2.5489;1.9482,3.139,-.9382;4.3048,.8966,-2.8054;5.3628,2.0468,-1.9907;5.26,.3944,-1.4005;.2262,.2322,-.5982;-4.5762,-.8073,-2.7566;-1.641,-3.5288,.1388;-4.6147,2.3801,.8381;-5.0452,.9853,1.8535;-3.428,1.6757,1.9212;.5697,-4.5484,.4987;2.4169,2.3703,3.2014;3.9318,3.182,2.7798;3.6852,.145,3.3156;5.8407,.4698,4.4054;5.8203,2.2543,3.9476; 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12.9859 13.0720 13.2113 13.3430 13.3686 13.4400 13.4787 13.5574 13.7671 13.8171 13.8786 13.9581 14.0189 14.1185 14.3108 14.3684 14.4421 14.4853 14.5267 14.6078 14.7175 14.7508 14.7699 14.8284 14.9090 14.9706 15.1704 15.3094 15.3582 15.5693 15.6544 15.7872 15.8660 15.9179 15.9703 16.1191 16.3609 16.4231 16.5172 16.6977 16.8333 16.9382 16.9969 17.1134 17.2668 17.4004 17.4380 17.5799 17.7015 17.8020 17.9060 18.0230 18.0978 18.2115 18.2392 18.3680 18.4683 18.6013 18.7799 18.8229 18.9664 19.1100 19.2495 19.3646 19.5688 19.6578 19.7812 20.1082 20.2075 20.2484 20.3681 20.4642 20.5149 20.6891 21.0322 21.1021 21.2033 21.3059 21.4681 21.5107 21.6052 21.7282 21.8093 22.0516 22.0859 22.2517 22.2998 22.4060 22.4691 22.5166 22.6562 22.8110 22.9584 23.1547 23.2712 23.3668 23.4625 23.6706 23.9593 23.9895 24.0711 24.2524 24.2869 24.4004 24.5888 24.6060 24.7742 24.8383 24.9273 25.0987 25.2343 25.4441 25.5391 25.6974 25.7529 25.8194 26.0144 26.1797 26.2933 26.3330 26.4879 26.6923 26.8722 26.9661 27.0013 27.2081 27.4955 27.5415 27.6131 27.7681 27.8335 27.8918 27.9262 28.0851 28.1895 28.2797 28.5029 28.6392 28.6799 28.7920 28.9813 29.0612 29.2146 29.4292 29.5239 29.6732 29.8162 29.9329 30.0145 30.1806 30.2445 30.4548 30.5563 30.6590 30.6994 30.7985 31.0265 31.1954 31.3790 31.4551 31.5632 31.6043 31.7836 31.8959 32.0149 32.2268 32.3027 32.4359 32.4948 32.7516 32.8677 32.9819 33.2808 33.3101 33.3894 33.5115 33.6236 33.7663 33.8549 34.0883 34.1649 34.2450 34.6041 34.6621 34.7600 34.9199 35.1959 35.2869 35.3655 35.4813 35.7119 35.7575 36.0589 36.1038 36.2867 36.4960 36.6603 36.7200 37.0097 37.0949 37.1788 37.2977 37.3279 37.4611 37.5849 37.6815 37.8507 38.1393 38.4018 38.5750 38.6972 38.9404 39.0407 39.3025 39.3259 39.4421 39.5868 39.8189 39.8656 39.9881 40.1639 40.3746 40.5563 40.5960 40.7623 41.0098 41.1836 41.2802 41.4257 41.4777 41.6473 41.7373 41.8508 42.0409 42.1491 42.3752 42.4255 42.4411 42.5833 42.7412 42.8645 42.9758 43.1387 43.2587 43.4984 43.6389 43.7953 43.8520 43.9371 44.0894 44.1995 44.3490 44.4842 44.6292 44.7179 44.8096 45.0372 45.0939 45.1710 45.2077 45.2724 45.4861 45.6282 45.7320 45.8680 46.0200 46.2138 46.3708 46.6531 46.7434 46.8409 47.0882 47.2101 47.3852 47.6827 47.7317 47.8305 48.0581 48.2139 48.4762 48.5082 48.6516 48.8389 49.1808 49.3192 49.5016 49.6138 49.8301 50.0868 50.1855 50.3424 50.4913 50.5690 50.6979 50.9534 51.0834 51.3367 51.5565 51.6705 51.7312 51.8784 52.1238 52.4413 52.5947 52.6398 52.7397 52.9558 53.1116 53.1548 53.3310 53.6196 54.0466 54.1443 54.4430 54.6003 55.1403 55.2558 55.4724 55.5106 55.7238 55.8690 56.0542 56.2174 56.4743 56.7745 56.9138 56.9697 57.2550 57.3299 57.4322 57.7953 58.1142 58.2759 58.4799 58.6724 58.7380 58.7894 58.9136 59.1221 59.3321 59.5894 59.6942 59.8835 59.9573 60.1592 60.2936 60.6971 60.7807 61.0215 61.1723 61.2305 61.5682 61.6057 61.7681 61.9763 62.2151 62.5033 62.6568 62.7430 62.9810 63.0096 63.2800 63.4515 63.6154 63.6619 63.7759 64.1329 64.5856 64.7471 64.8322 64.9142 65.0636 65.3235 65.4642 65.6383 65.8388 65.9174 66.2036 66.3225 66.3418 66.6332 66.8386 66.9108 67.0401 67.1593 67.2346 67.5984 67.7792 67.8333 67.9914 68.3104 68.5998 69.0263 69.2867 69.5027 69.8399 70.1528 70.2362 70.4177 70.5617 70.9200 71.2207 71.4271 71.5149 71.8200 72.0249 72.1084 72.2827 72.6505 72.8182 73.1766 73.3099 73.3857 73.9301 74.0191 74.1828 74.2279 74.3838 74.5442 75.1846 75.4387 75.5925 75.6302 75.6729 75.9454 76.1914 76.3194 76.4105 76.5054 76.6759 77.1227 77.1579 77.3801 77.5431 77.5493 77.6330 77.9041 78.0286 78.3689 78.5571 78.6271 78.7073 78.8042 78.9175 79.0432 79.2216 79.3231 79.4323 79.5177 79.6011 79.8474 79.9519 80.0209 80.0617 80.2409 80.2692 80.3502 80.4204 80.5283 80.7503 80.8129 80.8976 80.9894 81.0558 81.2016 81.4436 81.5942 81.6400 81.9090 81.9513 82.1166 82.4416 82.5364 82.6065 82.7642 82.8845 83.0467 83.2662 83.3908 83.4262 83.6379 83.6639 83.8293 83.9257 84.1036 84.2100 84.2891 84.4022 84.4687 84.6694 84.8052 85.0110 85.2515 85.3059 85.3308 85.5299 85.6980 85.7683 85.9643 86.1447 86.2181 86.3324 86.3654 86.4830 86.6635 86.8125 86.9569 87.0577 87.1859 87.2049 87.4067 87.5456 87.6800 87.7729 87.8875 88.1113 88.2178 88.3711 88.4117 88.4925 88.6715 88.7726 88.9357 89.0691 89.2759 89.4821 89.5814 89.6504 89.8055 89.8984 89.9511 90.0073 90.1332 90.4583 90.5010 90.7008 90.7959 90.9186 90.9535 91.2031 91.3103 91.4849 91.5340 91.6122 91.7290 91.9163 92.1163 92.3336 92.4942 92.5818 92.6337 92.7664 92.8203 92.9783 93.1974 93.2840 93.4575 93.5564 93.6451 93.7658 93.9045 93.9719 94.0549 94.1091 94.2414 94.3533 94.3809 94.4952 94.6650 94.7692 94.9566 95.0789 95.1939 95.2184 95.4191 95.5703 95.7940 95.8667 96.1059 96.3028 96.4087 96.4674 96.7509 96.9321 97.0004 97.1039 97.1890 97.3651 97.4116 97.5813 97.8430 97.9470 98.1618 98.2110 98.3817 98.5694 98.7721 98.8730 99.0928 99.1958 99.2727 99.4289 99.4843 99.6931 99.9244 100.2272 100.2570 100.2870 100.4278 100.5882 100.8253 100.8918 101.1935 101.3777 101.5171 101.6546 101.7824 101.8943 102.1282 102.1419 102.5410 102.5571 102.7791 102.8798 103.0322 103.3248 103.3927 103.6730 103.7515 103.8872 103.8962 104.0734 104.2679 104.4480 104.5813 104.6804 104.7769 104.9225 105.1067 105.3712 105.4187 105.5600 105.7089 105.9531 106.1186 106.4142 106.5598 106.5936 106.7992 106.8011 107.1068 107.3845 107.6046 107.8453 107.9054 108.0682 108.1413 108.2980 108.4229 108.7205 108.8949 109.0681 109.1378 109.4336 109.6435 109.8655 110.1381 110.2879 110.3585 110.4710 110.5099 110.6137 110.7171 111.1013 111.2179 111.2617 111.5306 111.7028 111.8021 111.8703 112.1327 112.2637 112.3756 112.5659 112.7335 112.9005 113.3837 113.3963 113.4746 113.8089 113.9523 114.0163 114.2493 114.4338 114.4613 114.7216 114.7966 114.9694 115.0370 115.3310 115.3420 115.4774 115.6392 115.7996 115.9892 116.1149 116.3457 116.5082 116.5977 116.7210 116.9136 116.9884 117.0769 117.2952 117.5195 117.8225 117.9699 118.0982 118.1665 118.3294 118.4478 118.5990 118.6564 119.0958 119.1399 119.3742 119.4899 119.5504 119.9748 120.1094 120.5135 120.6447 120.8378 121.2249 121.3104 121.5362 121.6757 121.7955 121.9077 122.3323 122.4505 122.7564 122.9508 123.1029 123.3059 123.8427 124.0270 124.2567 124.3805 124.7109 125.2326 125.6425 125.8085 126.2069 126.4359 126.6002 126.8637 127.0573 127.1210 127.3352 127.6002 127.7407 127.9253 128.4778 128.6374 128.9891 129.4427 129.5768 129.7002 129.7613 130.1259 130.3803 130.5909 131.0091 131.2352 131.3479 131.6651 131.9426 132.3695 132.7237 132.7588 132.8671 133.0897 133.1216 133.2874 133.5619 133.8935 134.4305 134.7878 134.8899 135.1763 135.5872 135.8652 135.9772 136.4317 136.5383 136.5834 136.8839 137.2537 137.5167 137.8517 138.0067 138.3383 138.8543 139.1576 139.2337 139.6842 139.9596 140.5012 140.5896 140.7964 141.1462 141.2685 141.7298 142.4619 142.5012 142.7328 142.8835 143.2827 143.3252 143.4838 143.6084 143.7608 144.0206 144.1994 144.4511 144.5520 144.7919 144.8043 144.8452 145.0983 145.3027 145.4343 145.6443 145.8769 146.0154 146.1316 146.4414 146.5260 146.9698 147.4054 147.6410 148.0561 148.1787 148.4148 148.5920 148.7237 149.0134 149.2261 149.3156 149.4285 149.5170 149.7642 150.1678 150.1943 150.4264 150.5176 150.5590 150.7393 151.0644 151.1538 151.4879 151.5097 151.8256 151.9664 152.3842 152.7778 153.1260 153.2010 153.3875 153.7503 153.8911 154.4546 154.6059 154.8957 155.3321 155.5780 156.0143 156.2735 156.4205 156.6484 156.8157 157.0002 157.4593 157.6340 157.8080 158.1433 158.3165 158.7523 158.8561 159.3763 160.3769 160.5286 161.2666 161.4322 161.8089 161.9912 163.3964 164.4344 165.2945 165.3226 165.8110 166.6739 167.1685 168.3504 168.9943 169.4584 170.7226 171.2204 172.5083 172.6905 173.0665 173.6539 174.4050 174.9514 175.8941 176.1299 176.9851 177.8278 177.9803 178.3260 178.6688 179.1541 179.6530 180.1712 180.5003 181.3919 183.0351 183.5562 185.5098 186.1667 186.4029 186.6296 186.9919 187.7135 187.7485 187.7855 187.9924 188.0753 188.1441 188.2015 188.2778 188.3826 188.5674 188.6094 188.7201 188.8592 189.7343 191.4843 191.5249 191.8127 192.5970 193.3629 193.9175 194.0333 194.0704 195.0017 195.2429 195.9205 196.2435 196.3617 196.5481 197.0833 198.2025 199.3315 199.7624 201.2224 202.2357 202.6862 204.6201 204.9480 206.0084 206.4497 207.3121 208.5486 208.6878 209.7089 222.2006 223.8484 224.1010 227.1301 227.9301 228.1974 228.3936 230.4532 231.9219 232.8774 234.8189 238.6053 240.3843 241.2414 243.8659 245.4549 246.5111 246.8171 249.7835 250.7560 295.2612 298.5733 313.4582 615.7128 623.0063 623.2760 625.5347 627.0461 628.3084 631.9349 634.3527 636.4090 636.7125 637.4563 642.2290 643.2661 644.1488 646.0501 646.4973 647.0649 649.8130 650.4207 653.8681 716.4112 902.5027 906.9268 1199.6106 1199.8487 1200.2120 1201.9911 1210.5551 1214.9349 1558.0731 1559.4448 1564.7210 -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 Cl F F F O O O O O O N N 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 -0.025816 -0.158374 -0.151127 -0.157383 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