Orca 5.0.2 RELEASE 1 2 3 4 5 17s13p8d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p4d1f 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 50 51 52 Br F F 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 C H H H H H H H H H H H H H H H H H H H H H H H 1 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:3.8515,-2.2473,1.4072;1.9825,-.3268,1.3241;2.6672,-.9509,-.6087;-3.9043,1.351,-1.3075;1.3244,-2.3041,.5398;.6964,2.534,.9083;-3.9442,-1.072,-1.286;-4.5387,.2254,-.7374;-2.4946,-1.2616,-.8434;-4.1034,-1.1022,-2.8062;-4.7669,-2.223,-.6891;-2.1409,-1.1125,.5005;-1.5041,-1.7019,-1.7193;-3.9972,2.5204,-.5108;-.8676,-1.4103,.9587;-.2233,-2.0151,-1.2781;.0768,-1.8781,.062;-2.9695,2.4742,.5862;-1.6307,2.6147,.2323;-3.3073,2.1749,1.8996;-.6381,2.3999,1.1744;-2.3061,1.9913,2.846;-.9718,2.0823,2.4871;2.3144,-1.4018,.5991;1.2284,2.3077,-.3339;.7,1.4067,-1.2495;2.4002,2.9968,-.6215;1.3498,1.2114,-2.4597;3.046,2.78,-1.8289;2.5209,1.8925,-2.759;-5.6123,.2449,-.9701;-4.4618,.237,.3552;-3.8529,-2.0817,-3.2156;-5.1431,-.9019,-3.0707;-3.4827,-.3626,-3.3126;-4.7418,-2.2158,.4019;-4.3836,-3.1871,-1.0252;-5.8113,-2.1522,-.9998;-2.8713,-.7826,1.2279;-1.7183,-1.832,-2.7708;-3.8107,3.3658,-1.1759;-5.0051,2.6424,-.098;-.6327,-1.3132,2.0106;.5153,-2.3865,-1.9763;-1.3823,2.8834,-.7867;-4.3481,2.0755,2.1816;-2.566,1.7548,3.8694;-.1906,1.9206,3.219;-.1993,.8458,-1.0343;2.8086,3.6892,.1039;.9332,.5072,-3.1686;3.9627,3.3138,-2.0427;3.0229,1.7298,-3.7033; 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 1732 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 244 Dim 1269 ENuc 3678.5980224430 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 5.259e-06 Time for diagonalization 0.403 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.368 sec Total time needed 0.780 sec 35 9 9 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:3.8515,-2.2473,1.4072;1.9825,-.3268,1.3241;2.6672,-.9509,-.6087;-3.9043,1.351,-1.3075;1.3244,-2.3041,.5398;.6964,2.534,.9083;-3.9442,-1.072,-1.286;-4.5387,.2254,-.7374;-2.4946,-1.2616,-.8434;-4.1034,-1.1022,-2.8062;-4.7669,-2.223,-.6891;-2.1409,-1.1125,.5005;-1.5041,-1.7019,-1.7193;-3.9972,2.5204,-.5108;-.8676,-1.4103,.9587;-.2233,-2.0151,-1.2781;.0768,-1.8781,.062;-2.9695,2.4742,.5862;-1.6307,2.6147,.2323;-3.3073,2.1749,1.8996;-.6381,2.3999,1.1744;-2.3061,1.9913,2.846;-.9718,2.0823,2.4871;2.3144,-1.4018,.5991;1.2284,2.3077,-.3339;.7,1.4067,-1.2495;2.4002,2.9968,-.6215;1.3498,1.2114,-2.4597;3.046,2.78,-1.8289;2.5209,1.8925,-2.759;-5.6123,.2449,-.9701;-4.4618,.237,.3552;-3.8529,-2.0817,-3.2156;-5.1431,-.9019,-3.0707;-3.4827,-.3626,-3.3126;-4.7418,-2.2158,.4019;-4.3836,-3.1871,-1.0252;-5.8113,-2.1522,-.9998;-2.8713,-.7826,1.2279;-1.7183,-1.832,-2.7708;-3.8107,3.3658,-1.1759;-5.0051,2.6424,-.098;-.6327,-1.3132,2.0106;.5153,-2.3865,-1.9763;-1.3824,2.8834,-.7867;-4.3481,2.0755,2.1816;-2.566,1.7548,3.8694;-.1906,1.9206,3.219;-.1993,.8458,-1.0343;2.8086,3.6892,.1039;.9332,.5072,-3.1686;3.9627,3.3138,-2.0427;3.0229,1.7298,-3.7033; 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" 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:3.8515,-2.2473,1.4072;1.9825,-.3268,1.3241;2.6672,-.9509,-.6087;-3.9043,1.351,-1.3075;1.3244,-2.3041,.5398;.6964,2.534,.9083;-3.9442,-1.072,-1.286;-4.5387,.2254,-.7374;-2.4946,-1.2616,-.8434;-4.1034,-1.1022,-2.8062;-4.7669,-2.223,-.6891;-2.1409,-1.1125,.5005;-1.5041,-1.7019,-1.7193;-3.9972,2.5204,-.5108;-.8676,-1.4103,.9587;-.2233,-2.0151,-1.2781;.0768,-1.8781,.062;-2.9695,2.4742,.5862;-1.6307,2.6147,.2323;-3.3073,2.1749,1.8996;-.6381,2.3999,1.1744;-2.3061,1.9913,2.846;-.9718,2.0823,2.4871;2.3144,-1.4018,.5991;1.2284,2.3077,-.3339;.7,1.4067,-1.2495;2.4002,2.9968,-.6215;1.3498,1.2114,-2.4597;3.046,2.78,-1.8289;2.5209,1.8925,-2.759;-5.6123,.2449,-.9701;-4.4618,.237,.3552;-3.8529,-2.0817,-3.2156;-5.1431,-.9019,-3.0707;-3.4827,-.3626,-3.3126;-4.7418,-2.2158,.4019;-4.3836,-3.1871,-1.0252;-5.8113,-2.1522,-.9998;-2.8713,-.7826,1.2279;-1.7183,-1.832,-2.7708;-3.8107,3.3658,-1.1759;-5.0051,2.6424,-.098;-.6327,-1.3132,2.0106;.5153,-2.3865,-1.9763;-1.3823,2.8834,-.7867;-4.3481,2.0755,2.1816;-2.566,1.7548,3.8694;-.1906,1.9206,3.219;-.1993,.8458,-1.0343;2.8086,3.6892,.1039;.9332,.5072,-3.1686;3.9627,3.3138,-2.0427;3.0229,1.7298,-3.7033; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br F O C H 3.0600 1.7300 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 3033 GEPOL Volume 3276.8234 GEPOL Surface-area 1701.2997 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -3928.09661690 3678.59802244 -7606.69463934 -12755.42759138 5148.73295204 -0.02866783 -7846.89688099 3918.80026409 2.00237224 122.000097627854 122.000097627854 244.000195255707 -198.383485644373 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 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1268 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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155.3202 155.8304 156.2912 156.5738 156.8133 157.5043 157.8255 157.9926 158.1424 158.3335 158.4956 159.0429 159.5089 159.6236 160.0378 160.1820 160.9051 160.9200 161.7974 162.1259 162.4237 162.9078 162.9934 163.4528 164.8208 165.5621 167.1246 168.3403 168.6625 169.9028 170.0210 170.5766 170.9428 171.6393 172.4202 172.4910 174.7938 175.3147 176.3661 177.6871 178.4162 181.3500 182.9603 185.8324 185.9721 186.2141 188.2518 188.4985 188.5215 188.6975 188.7732 188.8728 188.9756 189.5764 190.7682 191.0406 191.9792 192.8217 193.2255 194.3171 195.2273 195.5253 196.4555 198.2328 199.8177 200.0181 202.6856 203.5110 203.8581 204.9092 205.8719 206.5695 207.5531 208.1086 209.9923 228.7159 230.5351 231.9680 233.2723 239.8059 242.8055 244.4609 247.5001 248.3849 249.1324 619.8948 622.9630 624.0473 624.7044 628.5647 631.8457 632.4811 633.3064 634.3043 634.7427 635.3328 635.7721 636.2227 636.6760 637.3987 638.0495 638.9716 640.4177 642.9613 648.4085 651.4787 656.7992 657.4773 658.6510 1209.1123 1211.4654 1216.7532 1558.8348 1565.1782 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 51 52 Br F F 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 C H H H H H H H H H H H H H H H H H H H H H H H -0.044691 -0.164482 -0.158418 -0.395265 -0.294048 -0.334931 0.421508 -0.087214 -0.068402 -0.385018 -0.333769 -0.272229 -0.125038 0.072002 -0.169807 -0.230645 0.243496 0.072772 -0.308030 -0.257729 0.366344 -0.074573 -0.310462 0.430914 0.317323 -0.177877 -0.243138 -0.190025 -0.144309 -0.164768 0.111703 0.112019 0.102705 0.105369 0.105483 0.104108 0.108810 0.104636 0.153533 0.143705 0.109180 0.101621 0.149088 0.148673 0.148334 0.148258 0.159001 0.142966 0.131518 0.145086 0.154457 0.160274 0.159980 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 Br F F 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 C H H H H H H H H H H H H H H H H H H H H H H H 35.0447 9.1645 9.1584 8.3953 8.2940 8.3349 5.5785 6.0872 6.0684 6.3850 6.3338 6.2722 6.1250 5.9280 6.1698 6.2306 5.7565 5.9272 6.3080 6.2577 5.6337 6.0746 6.3105 5.5691 5.6827 6.1779 6.2431 6.1900 6.1443 6.1648 0.8883 0.8880 0.8973 0.8946 0.8945 0.8959 0.8912 0.8954 0.8465 0.8563 0.8908 0.8984 0.8509 0.8513 0.8517 0.8517 0.8410 0.8570 0.8685 0.8549 0.8455 0.8397 0.8400 35.0000 9.0000 9.0000 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 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 1.0000 1.0000 1.0000 1.0000 -0.0447 -0.1645 -0.1584 -0.3953 -0.2940 -0.3349 0.4215 -0.0872 -0.0684 -0.3850 -0.3338 -0.2722 -0.1250 0.0720 -0.1698 -0.2306 0.2435 0.0728 -0.3080 -0.2577 0.3663 -0.0746 -0.3105 0.4309 0.3173 -0.1779 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27 29 27 50 28 29 28 51 29 52 -0.036043323 -3928.132660222353 -85.93266 83.84245 -2.09021 29.65095 -29.94483 -0.29389 -29.13175 29.00723 -0.12452 2.11444 5.37447