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 Br Br Br Br 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 H H H H H H H H H H H H H H H H H H H 1 1 1 1 2 2 2 3 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 5 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:3.5211,-2.2963,-1.0893;3.4378,.8222,.3817;1.4534,-.2729,2.5468;4.2601,-1.6105,2.1949;-2.498,-.8622,.8074;-1.3175,.6301,-.3663;-5.6963,2.7979,-2.6521;-5.2913,-.9221,2.5653;.03,-2.1518,-1.2446;.9599,-1.2608,-.4802;-.4087,-1.544,.0778;2.1708,-1.7787,.2384;.2044,-3.6507,-1.2445;-.5251,-1.6234,-2.544;-1.4087,-.4642,.1292;2.7932,-.7868,1.2353;-3.5883,.0483,.8373;-4.2577,.1925,-.511;-4.5292,-.5118,1.808;-4.638,1.4567,-.9362;-4.493,-.9282,-1.2972;-5.2517,1.599,-2.1744;-5.1075,-.7677,-2.5299;-5.4835,.4891,-2.9764;-5.1097,3.9774,-2.2572;-5.9569,5.0192,-1.9109;-3.7315,4.1513,-2.2684;-5.4168,6.253,-1.5745;-3.2055,5.3861,-1.9166;-4.0416,6.4398,-1.5699;1.084,-.2773,-.9223;-.477,-2.2613,.8883;1.9335,-2.6899,.7945;.8956,-3.959,-2.0295;.5691,-4.0435,-.2958;-.755,-4.1301,-1.4442;-.5823,-.5372,-2.5775;.1137,-1.9417,-3.3691;-1.5248,-2.0218,-2.7257;-3.2744,1.0275,1.2135;-4.4514,2.3135,-.3007;-4.2023,-1.9154,-.9621;-5.2926,-1.6306,-3.1552;-5.9586,.6114,-3.9412;-7.0288,4.8677,-1.9119;-3.0714,3.3396,-2.5477;-6.0778,7.0675,-1.3088;-2.1323,5.5239,-1.9211;-3.6234,7.4005,-1.301; 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 1715 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 322 Dim 1264 ENuc 5515.8622616055 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 6.804e-06 Time for diagonalization 0.486 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.340 sec Total time needed 0.837 sec 35 35 35 35 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:3.5211,-2.2963,-1.0893;3.4378,.8222,.3817;1.4534,-.2729,2.5468;4.2601,-1.6105,2.1949;-2.498,-.8622,.8074;-1.3175,.6301,-.3663;-5.6963,2.7979,-2.6521;-5.2913,-.9221,2.5653;.03,-2.1518,-1.2446;.9599,-1.2608,-.4802;-.4087,-1.544,.0778;2.1708,-1.7787,.2384;.2044,-3.6508,-1.2445;-.5251,-1.6234,-2.544;-1.4087,-.4642,.1292;2.7932,-.7868,1.2353;-3.5883,.0483,.8373;-4.2577,.1925,-.511;-4.5292,-.5118,1.808;-4.638,1.4567,-.9362;-4.493,-.9282,-1.2972;-5.2517,1.599,-2.1744;-5.1075,-.7677,-2.5299;-5.4835,.4891,-2.9764;-5.1097,3.9774,-2.2572;-5.9569,5.0192,-1.9109;-3.7315,4.1513,-2.2684;-5.4168,6.253,-1.5745;-3.2055,5.3861,-1.9166;-4.0416,6.4398,-1.5699;1.084,-.2773,-.9223;-.477,-2.2613,.8883;1.9335,-2.6899,.7945;.8956,-3.959,-2.0295;.5691,-4.0435,-.2958;-.755,-4.1301,-1.4442;-.5823,-.5372,-2.5775;.1137,-1.9417,-3.3691;-1.5248,-2.0218,-2.7257;-3.2744,1.0275,1.2135;-4.4514,2.3135,-.3007;-4.2023,-1.9154,-.9621;-5.2926,-1.6306,-3.1552;-5.9586,.6114,-3.9412;-7.0288,4.8677,-1.9119;-3.0714,3.3396,-2.5477;-6.0778,7.0675,-1.3088;-2.1323,5.5239,-1.9211;-3.6234,7.4005,-1.301; 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" 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:3.5211,-2.2963,-1.0893;3.4378,.8222,.3817;1.4534,-.2729,2.5468;4.2601,-1.6105,2.1949;-2.498,-.8622,.8074;-1.3175,.6301,-.3663;-5.6963,2.7979,-2.6521;-5.2913,-.9221,2.5653;.03,-2.1518,-1.2446;.9599,-1.2608,-.4802;-.4087,-1.544,.0778;2.1708,-1.7787,.2384;.2044,-3.6507,-1.2445;-.5251,-1.6234,-2.544;-1.4087,-.4642,.1292;2.7932,-.7868,1.2353;-3.5883,.0483,.8373;-4.2577,.1925,-.511;-4.5292,-.5118,1.808;-4.638,1.4567,-.9362;-4.493,-.9282,-1.2972;-5.2517,1.599,-2.1744;-5.1075,-.7677,-2.5299;-5.4835,.4891,-2.9764;-5.1097,3.9774,-2.2572;-5.9569,5.0192,-1.9109;-3.7315,4.1513,-2.2684;-5.4168,6.253,-1.5745;-3.2055,5.3861,-1.9166;-4.0416,6.4398,-1.5699;1.084,-.2773,-.9223;-.477,-2.2613,.8883;1.9335,-2.6899,.7945;.8956,-3.959,-2.0295;.5691,-4.0435,-.2958;-.755,-4.1301,-1.4442;-.5823,-.5372,-2.5775;.1137,-1.9417,-3.3691;-1.5248,-2.0218,-2.7257;-3.2744,1.0275,1.2135;-4.4514,2.3135,-.3007;-4.2023,-1.9154,-.9621;-5.2926,-1.6306,-3.1552;-5.9586,.6114,-3.9412;-7.0288,4.8677,-1.9119;-3.0714,3.3396,-2.5477;-6.0778,7.0675,-1.3088;-2.1323,5.5239,-1.9211;-3.6234,7.4005,-1.301; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br O N C H 3.0600 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 2643 GEPOL Volume 4353.9255 GEPOL Surface-area 1984.6037 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -11427.12952242 5515.86226161 -16942.99178402 -26862.20399919 9919.21221517 -0.03702862 -22834.77903653 11407.64951412 2.00170763 160.999944556794 160.999944556794 321.999889113588 -389.799366502839 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 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1172 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 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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149.0400 149.5084 149.8540 150.1743 150.2214 150.3667 150.7495 151.0916 151.2383 151.6890 152.2236 152.3386 152.3538 152.9615 153.4080 154.1092 154.4764 154.8703 154.8995 155.7369 155.8133 155.9807 156.0633 156.6336 156.9710 157.2820 157.3756 157.9581 158.1429 159.0567 159.2929 159.6918 159.7820 160.1522 160.3423 160.7397 161.0727 161.8296 162.0044 162.2189 162.6902 163.2150 164.3529 165.5050 166.9498 167.7726 169.1068 170.1590 171.8227 172.3043 172.6893 172.9670 174.5313 175.4289 177.4084 177.7987 178.9607 180.9247 182.5129 185.2798 186.3924 187.1065 187.3129 189.0180 189.4823 191.8890 192.2686 193.2211 195.1789 196.3079 198.9793 201.9550 204.9000 206.5010 207.1244 209.7643 211.3743 211.7433 212.8329 605.2320 618.1868 620.9461 625.5783 627.5282 630.5520 631.5967 631.9088 632.6117 634.0671 634.2582 635.1353 636.6621 636.8579 637.5500 639.9433 642.2125 643.1236 648.2672 651.0347 657.3223 658.0125 876.0950 1200.8710 1213.0101 1214.8157 -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 Br Br Br Br 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 H H H H H H H H H H H H H H H H H H H -0.083126 -0.013660 -0.012358 -0.002646 -0.273043 -0.448076 -0.334649 -0.099950 0.106615 -0.085747 -0.147158 -0.157322 -0.264246 -0.267512 0.388992 0.036549 0.418713 0.017385 -0.219317 -0.200053 -0.259229 0.301837 -0.114116 -0.234607 0.291812 -0.248702 -0.203950 -0.123457 -0.140975 -0.187477 0.116018 0.122192 0.167179 0.099173 0.093615 0.109454 0.096632 0.104685 0.102001 0.144571 0.144444 0.151190 0.162196 0.150912 0.148781 0.160133 0.161924 0.162572 0.161800 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 Br Br Br Br 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 H H H H H H H H H H H H H H H H H H H 35.0831 35.0137 35.0124 35.0026 8.2730 8.4481 8.3346 7.1000 5.8934 6.0857 6.1472 6.1573 6.2642 6.2675 5.6110 5.9635 5.5813 5.9826 6.2193 6.2001 6.2592 5.6982 6.1141 6.2346 5.7082 6.2487 6.2039 6.1235 6.1410 6.1875 0.8840 0.8778 0.8328 0.9008 0.9064 0.8905 0.9034 0.8953 0.8980 0.8554 0.8556 0.8488 0.8378 0.8491 0.8512 0.8399 0.8381 0.8374 0.8382 35.0000 35.0000 35.0000 35.0000 8.0000 8.0000 8.0000 7.0000 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 -0.0831 -0.0137 -0.0124 -0.0026 -0.2730 -0.4481 -0.3346 -0.1000 0.1066 -0.0857 -0.1472 -0.1573 -0.2642 -0.2675 0.3890 0.0365 0.4187 0.0174 -0.2193 -0.2001 -0.2592 0.3018 -0.1141 -0.2346 0.2918 -0.2487 -0.2039 -0.1235 -0.1410 -0.1875 0.1160 0.1222 0.1672 0.0992 0.0936 0.1095 0.0966 0.1047 0.1020 0.1446 0.1444 0.1512 0.1622 0.1509 0.1488 0.1601 0.1619 0.1626 0.1618 1.1812 1.2223 1.2267 1.2297 2.1270 2.0573 2.0756 3.1109 3.8623 3.7455 3.8559 4.0617 3.8963 3.8981 4.1664 4.3572 3.6999 3.6057 4.0834 3.9613 3.9519 3.7069 3.8983 4.0017 3.6686 4.0143 3.9242 3.8741 3.8799 3.9011 1.0452 1.0236 0.9936 1.0051 1.0035 1.0030 1.0144 1.0037 1.0015 1.0177 1.0067 1.0110 0.9878 1.0048 1.0070 0.9975 0.9879 0.9890 0.9892 1.1812 1.2223 1.2267 1.2297 2.1270 2.0573 2.0756 3.1109 3.8623 3.7455 3.8559 4.0617 3.8963 3.8981 4.1664 4.3572 3.6999 3.6057 4.0834 3.9613 3.9519 3.7069 3.8983 4.0017 3.6686 4.0143 3.9242 3.8741 3.8799 3.9011 1.0452 1.0236 0.9936 1.0051 1.0035 1.0030 1.0144 1.0037 1.0015 1.0177 1.0067 1.0110 0.9878 1.0048 1.0070 0.9975 0.9879 0.9890 0.9892 -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 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