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:4.0627,-1.6484,-.8134;3.2544,-.1584,2.1866;.7763,-2.0671,2.4441;3.644,-3.2811,2.1761;-2.3143,-.8117,-.2107;-.9427,.9395,.008;-5.0941,4.3466,-1.1794;-5.4164,-1.5746,.6337;.8239,-.9215,-1.8787;1.3762,-.8486,-.491;-.0795,-1.1883,-.6851;2.3179,-1.8801,.0575;1.0905,-2.1161,-2.762;.7182,.3691,-2.652;-1.1068,-.2237,-.2596;2.5027,-1.8331,1.5831;-3.4075,.0224,.1402;-3.8068,.9777,-.9616;-4.5175,-.8912,.4153;-4.2171,2.2546,-.6162;-3.803,.5682,-2.2897;-4.6499,3.1283,-1.6059;-4.2239,1.457,-3.2662;-4.6574,2.7338,-2.9376;-5.0753,5.4266,-2.0325;-6.2456,6.1557,-2.1706;-3.9091,5.8149,-2.6792;-6.2466,7.2943,-2.9654;-3.9277,6.9476,-3.4795;-5.0924,7.6905,-3.626;1.5691,.1638,-.1502;-.3662,-2.2281,-.5738;1.983,-2.8895,-.1971;2.0248,-1.9908,-3.3096;1.141,-3.0563,-2.2135;.2892,-2.2136,-3.4959;1.6288,.5151,-3.2348;-.1197,.3339,-3.35;.5962,1.2435,-2.0169;-3.2024,.5732,1.0645;-4.2092,2.5733,.4193;-3.4834,-.4281,-2.5663;-4.2291,1.1505,-4.3036;-4.998,3.4012,-3.7181;-7.1443,5.8399,-1.6562;-2.9956,5.246,-2.5589;-7.1582,7.8675,-3.0711;-3.0216,7.2535,-3.9857;-5.098,8.5753,-4.2484; 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 5418.5021829828 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 6.912e-06 Time for diagonalization 0.485 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.326 sec Total time needed 0.822 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:4.0627,-1.6484,-.8134;3.2544,-.1584,2.1866;.7763,-2.0671,2.4441;3.644,-3.2811,2.1761;-2.3143,-.8117,-.2107;-.9427,.9395,.008;-5.0941,4.3466,-1.1794;-5.4164,-1.5746,.6337;.8239,-.9215,-1.8787;1.3762,-.8486,-.491;-.0795,-1.1883,-.6851;2.3179,-1.8801,.0575;1.0905,-2.1161,-2.762;.7182,.3691,-2.652;-1.1068,-.2237,-.2596;2.5027,-1.8331,1.5831;-3.4075,.0224,.1402;-3.8068,.9777,-.9616;-4.5175,-.8912,.4153;-4.2171,2.2546,-.6162;-3.803,.5682,-2.2897;-4.6499,3.1283,-1.6059;-4.2239,1.457,-3.2662;-4.6574,2.7338,-2.9376;-5.0753,5.4266,-2.0325;-6.2456,6.1557,-2.1706;-3.9091,5.8149,-2.6792;-6.2466,7.2943,-2.9654;-3.9277,6.9476,-3.4795;-5.0924,7.6905,-3.626;1.5691,.1638,-.1502;-.3662,-2.2281,-.5738;1.983,-2.8895,-.1971;2.0248,-1.9908,-3.3096;1.141,-3.0563,-2.2135;.2892,-2.2136,-3.4959;1.6288,.5151,-3.2348;-.1197,.3339,-3.35;.5962,1.2435,-2.0169;-3.2024,.5732,1.0645;-4.2092,2.5733,.4193;-3.4834,-.4281,-2.5663;-4.2291,1.1505,-4.3036;-4.998,3.4012,-3.7181;-7.1443,5.8399,-1.6562;-2.9956,5.246,-2.5589;-7.1582,7.8675,-3.0711;-3.0216,7.2535,-3.9857;-5.098,8.5753,-4.2484; 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:4.0627,-1.6484,-.8134;3.2544,-.1584,2.1866;.7763,-2.0671,2.4441;3.644,-3.2811,2.1761;-2.3143,-.8117,-.2107;-.9427,.9395,.008;-5.0941,4.3466,-1.1794;-5.4164,-1.5746,.6337;.8239,-.9215,-1.8787;1.3762,-.8486,-.491;-.0795,-1.1883,-.6851;2.3179,-1.8801,.0575;1.0905,-2.1161,-2.762;.7182,.3691,-2.652;-1.1068,-.2237,-.2596;2.5027,-1.8331,1.5831;-3.4075,.0224,.1402;-3.8068,.9777,-.9616;-4.5175,-.8912,.4153;-4.2171,2.2546,-.6162;-3.803,.5682,-2.2897;-4.6499,3.1283,-1.6059;-4.2239,1.457,-3.2662;-4.6574,2.7338,-2.9376;-5.0753,5.4266,-2.0325;-6.2456,6.1557,-2.1706;-3.9091,5.8149,-2.6792;-6.2466,7.2943,-2.9654;-3.9277,6.9476,-3.4795;-5.0924,7.6905,-3.626;1.5691,.1638,-.1502;-.3662,-2.2281,-.5738;1.983,-2.8895,-.1971;2.0248,-1.9908,-3.3096;1.141,-3.0563,-2.2135;.2892,-2.2136,-3.4959;1.6288,.5151,-3.2348;-.1197,.3339,-3.35;.5962,1.2435,-2.0169;-3.2024,.5732,1.0645;-4.2092,2.5733,.4193;-3.4834,-.4281,-2.5663;-4.2291,1.1505,-4.3036;-4.998,3.4012,-3.7181;-7.1443,5.8399,-1.6562;-2.9956,5.246,-2.5589;-7.1582,7.8675,-3.0711;-3.0216,7.2535,-3.9857;-5.098,8.5753,-4.2484; 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 2640 GEPOL Volume 4346.6638 GEPOL Surface-area 1989.8232 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -11427.12979616 5418.50218298 -16845.63197914 -26667.64757862 9822.01559948 -0.03728374 -22834.78348584 11407.65368968 2.00170728 161.000055314304 161.000055314304 322.000110628609 -389.799395240978 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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149.0667 149.4498 149.9169 150.0433 150.1169 150.2797 150.8159 150.9963 151.2526 151.7534 152.1592 152.3246 152.5173 152.8065 153.3782 154.0792 154.5824 154.8317 154.9060 155.7047 155.7396 155.9111 156.4560 156.5988 157.1428 157.3411 157.5150 157.8994 158.0961 158.9760 159.3811 159.5390 159.7552 159.8477 160.3581 160.7833 161.0825 161.5535 161.9066 162.2229 162.5579 163.9750 164.7120 165.5325 166.7872 167.5788 169.1032 170.1591 172.0354 172.3060 172.7858 173.0645 174.0170 175.6825 177.4565 177.9055 178.9092 180.9982 182.4414 184.9366 186.4280 187.0300 187.2824 188.9232 189.6174 191.7061 192.2836 193.2963 195.5749 196.1049 198.9614 201.6832 204.9707 206.6243 207.0278 209.7990 211.3423 211.7580 212.8388 605.2092 618.0395 621.0777 625.5871 627.3449 631.0000 631.5068 631.8105 632.6475 633.6457 634.3165 635.1680 636.6163 636.7851 637.5676 639.9404 641.9560 642.8902 648.1865 651.0056 657.3164 658.0274 876.1337 1200.6542 1213.0030 1214.8465 -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 -0.082451 -0.013688 -0.011909 -0.002238 -0.278597 -0.450512 -0.334066 -0.099987 0.097959 -0.087958 -0.145387 -0.155955 -0.261430 -0.262313 0.396102 0.036341 0.418276 0.022915 -0.219661 -0.240311 -0.231114 0.280269 -0.145364 -0.178790 0.265664 -0.232784 -0.187735 -0.132405 -0.147502 -0.177361 0.117275 0.120986 0.169747 0.097496 0.094172 0.109516 0.101638 0.102168 0.095854 0.146453 0.136433 0.150026 0.163463 0.158579 0.149626 0.161847 0.161374 0.163345 0.161995 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 35.0825 35.0137 35.0119 35.0022 8.2786 8.4505 8.3341 7.1000 5.9020 6.0880 6.1454 6.1560 6.2614 6.2623 5.6039 5.9637 5.5817 5.9771 6.2197 6.2403 6.2311 5.7197 6.1454 6.1788 5.7343 6.2328 6.1877 6.1324 6.1475 6.1774 0.8827 0.8790 0.8303 0.9025 0.9058 0.8905 0.8984 0.8978 0.9041 0.8535 0.8636 0.8500 0.8365 0.8414 0.8504 0.8382 0.8386 0.8367 0.8380 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 -0.0825 -0.0137 -0.0119 -0.0022 -0.2786 -0.4505 -0.3341 -0.1000 0.0980 -0.0880 -0.1454 -0.1560 -0.2614 -0.2623 0.3961 0.0363 0.4183 0.0229 -0.2197 -0.2403 -0.2311 0.2803 -0.1454 -0.1788 0.2657 -0.2328 -0.1877 -0.1324 -0.1475 -0.1774 0.1173 0.1210 0.1697 0.0975 0.0942 0.1095 0.1016 0.1022 0.0959 0.1465 0.1364 0.1500 0.1635 0.1586 0.1496 0.1618 0.1614 0.1633 0.1620 1.1823 1.2217 1.2264 1.2299 2.1229 2.0581 2.0671 3.1114 3.8680 3.7456 3.8681 4.0632 3.8992 3.8983 4.1490 4.3534 3.6965 3.6279 4.0815 4.0882 3.9543 3.7509 3.9211 3.8970 3.6805 4.0052 3.9251 3.8803 3.8821 3.8909 1.0453 1.0243 0.9933 1.0063 1.0035 1.0023 1.0033 1.0011 1.0166 1.0173 1.0183 1.0122 0.9898 0.9960 1.0058 0.9945 0.9883 0.9887 0.9890 1.1823 1.2217 1.2264 1.2299 2.1229 2.0581 2.0671 3.1114 3.8680 3.7456 3.8681 4.0632 3.8992 3.8983 4.1490 4.3534 3.6965 3.6279 4.0815 4.0882 3.9543 3.7509 3.9211 3.8970 3.6805 4.0052 3.9251 3.8803 3.8821 3.8909 1.0453 1.0243 0.9933 1.0063 1.0035 1.0023 1.0033 1.0011 1.0166 1.0173 1.0183 1.0122 0.9898 0.9960 1.0058 0.9945 0.9883 0.9887 0.9890 -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 -0.0000 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