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 N 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 1 2 2 2 3 3 3 4 5 5 5 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 6 430.6992095999997 AuxInfo=1/0/N:12,13,31,29,30,24,22,27,28,25,21,14,20,19,26,23,10,17,16,11,15,9,18,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,28.1,29.1/rA:50nClFFFOO1ON1CCCCCC3C3C3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s10;s5s6s11;s1s14;s5;s2s3s4s16;s17;s8s17;s19;s19;s7s21;s22;s23s24;s7;s26;s26;s27;s28;s29s30;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s21;s22;s24;s25;s27;s28;s29;s30;s31;/rC:-1.9751,2.4732,2.4899;-1.4222,-.4428,2.1567;-1.852,-.5432,.0496;-3.3945,.0048,1.4455;1.4849,2.0251,-.0172;2.8266,3.8027,-.1247;.1037,-2.7848,-1.2105;3.9118,1.1229,-2.1906;-.3605,4.164,-1.4676;-.9295,3.5791,-.211;.4819,4.1435,-.2075;.0066,3.2832,-2.636;-.8778,5.5186,-1.8846;-1.2329,2.144,-.0735;1.7134,3.3378,-.1144;-1.7184,1.5872,1.0288;2.602,1.1477,.0749;-2.0946,.1469,1.1633;2.0504,-.2131,.4083;3.3336,1.1423,-1.1963;1.3682,-.9411,-.5554;2.1696,-.6944,1.7051;.7947,-2.1584,-.216;1.5895,-1.911,2.0299;.8967,-2.6474,1.0815;-.2132,-4.1192,-1.1061;.7711,-5.0811,-.9211;-1.5437,-4.4766,-1.2567;.4062,-6.4183,-.8749;-1.8929,-5.8202,-1.2238;-.9232,-6.7929,-1.0258;-1.6195,4.2227,.3253;.5989,5.1028,.2837;.7512,3.7836,-3.2568;.414,2.3113,-2.3615;-.8729,3.1056,-3.2568;-1.768,5.4094,-2.5064;-1.1431,6.1348,-1.0252;-.1287,6.0578,-2.4664;-1.0951,1.5049,-.937;3.2912,1.4761,.8582;1.2667,-.5698,-1.5692;2.7022,-.1222,2.4534;1.6662,-2.2912,3.0396;.4379,-3.5849,1.3657;1.8094,-4.793,-.8127;-2.296,-3.7123,-1.4055;1.169,-7.1708,-.7245;-2.9299,-6.1034,-1.3474;-1.1999,-7.8381,-.9925; 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 1730 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 232 Dim 1238 ENuc 3347.6315783561 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 6.267e-06 Time for diagonalization 0.351 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.306 sec Total time needed 0.664 sec 17 9 9 9 8 8 8 7 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 1 430.6992095999997 AuxInfo=1/0/N:12,13,31,29,30,24,22,27,28,25,21,14,20,19,26,23,10,17,16,11,15,9,18,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,28.1,29.1/rA:50nClFFFOO1ON1CCCCCC3C3C3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s10;s5s6s11;s1s14;s5;s2s3s4s16;s17;s8s17;s19;s19;s7s21;s22;s23s24;s7;s26;s26;s27;s28;s29s30;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s21;s22;s24;s25;s27;s28;s29;s30;s31;/rC:-1.9751,2.4732,2.4899;-1.4222,-.4428,2.1567;-1.852,-.5432,.0496;-3.3945,.0048,1.4455;1.4849,2.0251,-.0172;2.8266,3.8027,-.1247;.1037,-2.7848,-1.2105;3.9118,1.1229,-2.1906;-.3605,4.164,-1.4676;-.9295,3.5791,-.211;.4819,4.1435,-.2075;.0066,3.2832,-2.636;-.8778,5.5186,-1.8846;-1.2329,2.144,-.0735;1.7134,3.3378,-.1144;-1.7184,1.5872,1.0288;2.602,1.1477,.0749;-2.0946,.1469,1.1633;2.0504,-.2131,.4083;3.3336,1.1423,-1.1963;1.3682,-.9411,-.5554;2.1696,-.6944,1.7051;.7947,-2.1584,-.216;1.5895,-1.911,2.0299;.8967,-2.6474,1.0815;-.2132,-4.1192,-1.1061;.7711,-5.0811,-.9211;-1.5437,-4.4766,-1.2567;.4062,-6.4183,-.8749;-1.8929,-5.8202,-1.2238;-.9232,-6.7929,-1.0258;-1.6195,4.2227,.3253;.5989,5.1028,.2837;.7512,3.7836,-3.2568;.414,2.3113,-2.3615;-.8729,3.1056,-3.2568;-1.768,5.4094,-2.5064;-1.1431,6.1348,-1.0252;-.1287,6.0578,-2.4664;-1.0951,1.5049,-.937;3.2912,1.4761,.8582;1.2667,-.5698,-1.5692;2.7022,-.1222,2.4534;1.6662,-2.2912,3.0396;.4379,-3.5849,1.3657;1.8094,-4.793,-.8127;-2.296,-3.7123,-1.4055;1.169,-7.1708,-.7245;-2.9299,-6.1034,-1.3474;-1.1999,-7.8381,-.9925; 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" 430.6992095999997 AuxInfo=1/0/N:12,13,31,29,30,24,22,27,28,25,21,14,20,19,26,23,10,17,16,11,15,9,18,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,28.1,29.1/rA:50nClFFFOO1ON1CCCCCC3C3C3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s10;s5s6s11;s1s14;s5;s2s3s4s16;s17;s8s17;s19;s19;s7s21;s22;s23s24;s7;s26;s26;s27;s28;s29s30;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s21;s22;s24;s25;s27;s28;s29;s30;s31;/rC:-1.9751,2.4732,2.4899;-1.4222,-.4428,2.1567;-1.852,-.5432,.0496;-3.3945,.0048,1.4455;1.4849,2.0251,-.0172;2.8266,3.8027,-.1247;.1037,-2.7848,-1.2105;3.9118,1.1229,-2.1906;-.3605,4.164,-1.4676;-.9295,3.5791,-.211;.4819,4.1435,-.2075;.0066,3.2832,-2.636;-.8778,5.5186,-1.8846;-1.2329,2.144,-.0735;1.7134,3.3378,-.1144;-1.7184,1.5872,1.0288;2.602,1.1477,.0749;-2.0946,.1469,1.1633;2.0504,-.2131,.4083;3.3336,1.1423,-1.1963;1.3682,-.9411,-.5554;2.1696,-.6944,1.7051;.7947,-2.1584,-.216;1.5895,-1.911,2.0299;.8967,-2.6474,1.0815;-.2132,-4.1192,-1.1061;.7711,-5.0811,-.9211;-1.5437,-4.4766,-1.2567;.4062,-6.4183,-.8749;-1.8929,-5.8202,-1.2238;-.9232,-6.7929,-1.0258;-1.6195,4.2227,.3253;.5989,5.1028,.2837;.7512,3.7836,-3.2568;.414,2.3113,-2.3615;-.8729,3.1056,-3.2568;-1.768,5.4094,-2.5064;-1.1431,6.1348,-1.0252;-.1287,6.0578,-2.4664;-1.0951,1.5049,-.937;3.2912,1.4761,.8582;1.2667,-.5698,-1.5692;2.7022,-.1222,2.4534;1.6662,-2.2912,3.0396;.4379,-3.5849,1.3657;1.8094,-4.793,-.8127;-2.296,-3.7123,-1.4055;1.169,-7.1708,-.7245;-2.9299,-6.1034,-1.3474;-1.1999,-7.8381,-.9925; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl F O N C H 2.3800 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 2919 GEPOL Volume 2964.0183 GEPOL Surface-area 1632.5430 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1928.17083993 3347.63157836 -5275.80241829 -9302.65226264 4026.84984436 -0.04091319 -3849.78955835 1921.61871842 2.00340969 116.000250993808 116.000250993808 232.000501987616 -157.114502311275 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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1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 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 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 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 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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30.1857 30.2452 30.3506 30.5554 30.8056 31.0258 31.1415 31.2146 31.2973 31.5669 31.5956 31.7032 31.8982 32.0728 32.1493 32.1977 32.3283 32.4645 32.6270 32.8236 32.9004 33.0634 33.2475 33.2625 33.3789 33.5468 33.6790 33.7422 33.8418 34.0572 34.2201 34.2434 34.5544 34.6422 34.8176 34.9761 35.0711 35.1008 35.2533 35.3534 35.4942 35.6537 35.8520 35.9967 36.0648 36.1723 36.2582 36.4445 36.6238 36.7266 36.8717 36.9247 37.0460 37.0859 37.3544 37.4464 37.7172 37.7994 37.8518 38.0332 38.1600 38.1942 38.3893 38.5031 38.5529 38.7833 38.8570 38.9513 38.9701 39.1460 39.1961 39.2908 39.4524 39.5842 39.6895 39.7530 39.9164 40.2093 40.3858 40.5330 40.6537 40.7575 40.8400 40.9321 41.0968 41.2125 41.2857 41.4820 41.5255 41.7010 41.8518 42.0301 42.1669 42.5102 42.6023 42.7248 42.8192 43.0985 43.2033 43.2903 43.4350 43.5675 43.6480 43.7861 43.8536 43.9972 44.0584 44.4235 44.4655 44.6450 44.8022 44.9134 45.0343 45.2070 45.3725 45.5145 45.5597 45.7917 46.0228 46.1120 46.1961 46.3692 46.5455 46.6565 46.8406 46.9404 47.2127 47.2999 47.4894 47.6283 47.6971 47.7554 47.9518 48.1650 48.2481 48.3493 48.4731 48.6255 48.8964 49.1282 49.1561 49.4059 49.5313 49.8005 50.1700 50.2708 50.4487 50.4918 50.8163 50.9204 51.0183 51.3114 51.4710 51.5304 51.7108 51.9071 52.0448 52.2405 52.3619 52.5504 52.7665 52.8531 52.9608 53.1602 53.3216 53.5275 53.7016 53.7709 54.0328 54.1615 54.2751 54.4759 54.6169 54.9516 55.1697 55.2649 55.4296 55.5280 55.7716 55.9574 56.0383 56.2593 56.5489 56.7011 56.8358 57.0038 57.1848 57.4203 57.5103 57.7247 57.8591 58.1342 58.3791 58.4793 59.0266 59.0659 59.1649 59.3475 59.5951 59.6802 59.8427 60.1871 60.3427 60.3984 60.6174 60.7867 60.9461 61.4212 61.4614 61.7042 61.7538 62.0056 62.2405 62.5090 62.6132 62.7312 62.8636 63.4303 63.4953 63.8263 64.0102 64.0151 64.3005 64.3799 64.4569 64.6891 64.7877 64.8506 65.0399 65.4683 65.5897 65.6760 65.9589 65.9868 66.4489 66.4981 66.5571 66.7417 66.9711 67.2294 67.2347 67.5577 67.6343 67.8389 68.0193 68.2654 68.3202 68.4034 68.5204 68.7081 68.9501 69.2723 69.4159 69.9629 70.1190 70.6391 70.7485 71.0294 71.5142 71.6174 71.9884 72.0668 72.1494 72.3568 72.5514 72.7414 72.9449 72.9971 73.4725 73.6105 73.6897 74.0674 74.2272 74.3861 74.6333 74.7193 75.0685 75.1859 75.3956 75.4270 75.8221 76.0058 76.0628 76.2142 76.3363 76.5036 76.8014 77.0228 77.0845 77.1334 77.4856 77.6058 77.6891 77.7296 77.8289 78.0398 78.2152 78.3465 78.3907 78.5154 78.7637 78.9209 78.9963 79.1341 79.2857 79.4029 79.5533 79.6197 79.7138 79.8023 79.9021 80.1467 80.3396 80.6163 80.6550 80.9242 80.9652 81.2777 81.3280 81.5156 81.7411 81.8948 82.0189 82.1892 82.2688 82.4204 82.5516 82.6322 82.7158 82.8484 83.0028 83.0526 83.2558 83.5253 83.6208 83.6611 83.8256 83.9539 84.0433 84.1900 84.3611 84.4849 84.6350 84.8021 84.8737 84.9442 85.1175 85.2158 85.3368 85.4140 85.4521 85.6564 85.6611 85.8140 85.9604 86.0742 86.1481 86.2769 86.3684 86.4524 86.4852 86.5982 86.7252 86.9628 87.0957 87.3270 87.4451 87.5581 87.5809 87.7605 87.9363 88.0520 88.1146 88.3119 88.3787 88.4919 88.5627 88.6749 88.8379 88.9287 88.9848 89.0542 89.1170 89.2367 89.4811 89.5296 89.6287 89.8444 89.9061 90.0262 90.0935 90.2010 90.3744 90.5155 90.6676 90.9140 90.9419 91.0937 91.2484 91.4813 91.6467 91.7691 91.9649 92.0507 92.0924 92.2396 92.3899 92.4744 92.6233 92.6784 92.8756 92.9410 93.0533 93.1644 93.2347 93.3739 93.5321 93.7415 93.7707 93.8923 93.9256 93.9884 94.0441 94.2017 94.3721 94.4225 94.5933 94.7240 94.8474 95.0046 95.0248 95.0886 95.2903 95.3850 95.5576 95.6372 95.7160 95.8501 96.0077 96.1327 96.3250 96.5151 96.6081 96.7973 96.8469 96.9165 97.1570 97.2961 97.4157 97.5395 97.6203 97.7469 97.8844 97.9598 98.1256 98.2361 98.4710 98.5162 98.5770 98.7776 98.8321 98.9484 99.1950 99.2835 99.4061 99.6010 99.7467 99.8359 100.0498 100.1512 100.4843 100.6761 101.1182 101.2347 101.4684 101.5902 101.7581 101.8756 102.1872 102.3131 102.5084 102.7679 102.8491 103.1216 103.3091 103.6097 103.8157 103.9180 104.1061 104.2627 104.4297 104.5768 104.8612 105.1123 105.3104 105.3351 105.5857 105.5966 105.6575 105.7522 105.8337 105.8715 106.0566 106.3234 106.4746 106.5416 106.6769 106.7412 106.8229 107.0494 107.2126 107.2706 107.4489 107.5063 107.8706 107.9792 108.0385 108.2268 108.3226 108.5967 108.7600 108.8946 109.1464 109.2666 109.3866 109.5500 109.6711 109.8194 110.0099 110.0791 110.2425 110.3516 110.4135 110.4967 110.6890 110.7981 110.8892 111.1367 111.1737 111.3253 111.5352 111.5961 111.8134 111.9154 112.0337 112.3065 112.3935 112.5881 112.7548 112.8471 113.0019 113.3024 113.4188 113.5616 113.7649 113.8859 114.0859 114.4150 114.5408 114.6067 114.7772 114.8909 115.0250 115.2158 115.3784 115.4805 115.5577 115.7051 115.9102 116.3083 116.4025 116.6330 116.6991 116.8161 116.9484 117.1294 117.3539 117.5700 117.6683 117.8156 117.9365 118.0589 118.1168 118.4638 118.4916 118.5613 118.6033 118.6785 118.7647 118.8638 118.9039 119.1524 119.3113 119.5485 119.6581 119.8621 120.0502 120.1552 120.2576 120.3253 120.4048 120.7427 121.0185 121.0970 121.2585 121.5654 121.7283 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148.5053 148.6718 148.8936 149.3537 149.7515 149.9710 150.1409 150.5063 150.7572 151.1104 151.1837 151.5663 151.6865 152.0047 152.2256 152.3993 152.7645 153.3068 153.8988 154.4955 154.6889 155.1152 155.1823 155.7460 156.1465 156.4873 156.6220 157.0804 157.3675 157.4843 157.7477 158.3377 158.8515 159.0625 159.1897 159.4585 159.6298 160.3115 160.6051 161.0228 161.6240 161.7682 162.1282 162.3176 163.7744 164.1236 164.9524 166.2654 166.9697 168.6633 169.0302 170.5584 172.0660 172.4080 172.8618 173.0179 173.9472 175.0995 176.9903 177.5967 178.4337 181.4766 181.8110 185.0950 187.2031 187.3899 187.5435 187.7547 188.2592 188.4712 188.5284 188.7883 188.8262 188.9341 189.0092 189.1437 189.4780 189.8614 191.7072 192.1841 192.5183 192.7546 193.1122 193.8200 194.7755 195.2278 195.6513 195.7216 196.6425 198.5080 202.0221 202.8753 202.9954 204.0846 206.1809 206.5670 207.0344 207.3965 209.2623 209.5249 222.1588 223.7892 224.0997 227.1539 227.9298 228.7420 228.8211 229.4213 232.7933 233.3283 235.2689 238.8841 240.9689 241.6618 244.5723 246.0192 248.0475 249.4580 250.8844 252.0822 295.0168 298.0769 312.8578 617.0238 618.3636 621.1765 625.1786 625.6122 631.2787 631.8433 632.2204 632.4292 634.0586 634.6848 635.3239 636.4551 636.6625 636.9679 638.0769 639.3998 642.9673 643.4115 648.0656 651.0270 657.4964 658.1473 709.9422 878.2000 1198.8976 1214.4832 1215.7024 1558.5024 1561.5554 1564.9629 -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 N 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 -0.075469 -0.175735 -0.175979 -0.175042 -0.243646 -0.458184 -0.330940 -0.094614 0.087621 -0.057789 -0.105203 -0.263814 -0.257322 -0.054217 0.422151 -0.109570 0.388079 0.526724 0.011273 -0.223590 -0.263336 -0.182355 0.272945 -0.157171 -0.179042 0.276946 -0.199877 -0.229399 -0.145254 -0.134480 -0.174766 0.112192 0.109753 0.106618 0.076909 0.109487 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11 35 12 36 12 37 12 38 13 15 13 39 15 17 16 18 16 19 16 40 18 20 18 21 20 22 20 41 21 23 21 42 22 24 23 24 23 43 24 44 25 26 25 27 26 28 26 45 27 29 27 46 28 30 28 47 29 30 29 48 30 49 -0.029603778 -1928.200443707924 9.70292 -11.19808 -1.49516 0.28170 -0.54077 -0.25907 -20.23917 21.01552 0.77634 1.70450 4.33249