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:2.8357,-3.8414,1.7852;3.1753,-2.8929,-1.5302;2.829,.1046,-.6625;5.1274,-1.6163,.5745;-1.4174,.7453,.0877;-1.1289,-1.0949,-1.1426;-6.3748,3.6297,.2309;-1.0672,1.8387,-3.0946;-.1974,-2.0912,1.7797;.8914,-2.0802,.7539;.0422,-.8505,.935;2.3465,-2.0612,1.117;.1204,-1.9396,3.2475;-1.3897,-2.9764,1.5198;-.872,-.4586,-.1517;3.2905,-1.6763,-.034;-2.3329,1.2401,-.8819;-2.995,2.4745,-.3266;-1.612,1.5609,-2.1201;-4.3791,2.5355,-.3057;-2.2327,3.5407,.1391;-5.0102,3.6675,.1961;-2.8765,4.6585,.6429;-4.2628,4.7319,.6807;-7.1095,4.7903,.1605;-8.1543,4.9352,1.0607;-6.8693,5.7498,-.8151;-8.9722,6.0541,.9796;-7.6874,6.8686,-.8763;-8.7399,7.0263,.0167;.6608,-2.6652,-.1308;.4644,-.0184,1.4874;2.5383,-1.3673,1.9395;.9619,-1.2743,3.4383;-.7427,-1.5252,3.7701;.3438,-2.9082,3.6955;-1.592,-3.1255,.4609;-1.216,-3.9591,1.9607;-2.2852,-2.5594,1.983;-3.0897,.4894,-1.1258;-4.9721,1.7068,-.6735;-1.151,3.5043,.1116;-2.2952,5.49,1.018;-4.7423,5.6121,1.0885;-8.331,4.1757,1.8116;-6.0596,5.6291,-1.5238;-9.7909,6.1652,1.6783;-7.5018,7.6178,-1.6347;-9.376,7.8993,-.041; 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 5353.3118579577 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 7.240e-06 Time for diagonalization 0.473 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.329 sec Total time needed 0.813 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:2.8357,-3.8414,1.7852;3.1753,-2.8929,-1.5302;2.829,.1046,-.6625;5.1274,-1.6163,.5745;-1.4174,.7453,.0877;-1.1289,-1.0949,-1.1426;-6.3748,3.6297,.2309;-1.0672,1.8387,-3.0946;-.1974,-2.0912,1.7797;.8914,-2.0802,.7539;.0422,-.8505,.935;2.3465,-2.0612,1.117;.1204,-1.9396,3.2475;-1.3897,-2.9764,1.5198;-.872,-.4586,-.1517;3.2905,-1.6763,-.034;-2.3329,1.2401,-.8819;-2.995,2.4745,-.3266;-1.612,1.5609,-2.1201;-4.3791,2.5355,-.3057;-2.2327,3.5407,.1391;-5.0102,3.6675,.1961;-2.8765,4.6585,.6429;-4.2628,4.7319,.6807;-7.1095,4.7903,.1605;-8.1543,4.9352,1.0607;-6.8693,5.7498,-.8151;-8.9722,6.0541,.9796;-7.6874,6.8686,-.8763;-8.7399,7.0263,.0167;.6608,-2.6652,-.1308;.4644,-.0184,1.4874;2.5383,-1.3673,1.9395;.9619,-1.2743,3.4383;-.7427,-1.5252,3.7701;.3438,-2.9082,3.6955;-1.592,-3.1255,.4609;-1.216,-3.9591,1.9607;-2.2852,-2.5594,1.983;-3.0897,.4894,-1.1258;-4.9721,1.7068,-.6735;-1.151,3.5043,.1116;-2.2952,5.49,1.018;-4.7423,5.6121,1.0885;-8.331,4.1757,1.8116;-6.0596,5.6291,-1.5238;-9.7909,6.1652,1.6783;-7.5018,7.6178,-1.6347;-9.376,7.8993,-.041; 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:2.8357,-3.8414,1.7852;3.1753,-2.8929,-1.5302;2.829,.1046,-.6625;5.1274,-1.6163,.5745;-1.4174,.7453,.0877;-1.1289,-1.0949,-1.1426;-6.3748,3.6297,.2309;-1.0672,1.8387,-3.0946;-.1974,-2.0912,1.7797;.8914,-2.0802,.7539;.0422,-.8505,.935;2.3465,-2.0612,1.117;.1204,-1.9396,3.2475;-1.3897,-2.9764,1.5198;-.872,-.4586,-.1517;3.2905,-1.6763,-.034;-2.3329,1.2401,-.8819;-2.995,2.4745,-.3266;-1.612,1.5609,-2.1201;-4.3791,2.5355,-.3057;-2.2327,3.5407,.1391;-5.0102,3.6675,.1961;-2.8765,4.6585,.6429;-4.2628,4.7319,.6807;-7.1095,4.7903,.1605;-8.1543,4.9352,1.0607;-6.8693,5.7498,-.8151;-8.9722,6.0541,.9796;-7.6874,6.8686,-.8763;-8.7399,7.0263,.0167;.6608,-2.6652,-.1308;.4644,-.0184,1.4874;2.5383,-1.3673,1.9395;.9619,-1.2743,3.4383;-.7427,-1.5252,3.7701;.3438,-2.9082,3.6955;-1.592,-3.1255,.4609;-1.216,-3.9591,1.9607;-2.2852,-2.5594,1.983;-3.0897,.4894,-1.1258;-4.9721,1.7068,-.6735;-1.151,3.5043,.1116;-2.2952,5.49,1.018;-4.7423,5.6121,1.0885;-8.331,4.1757,1.8116;-6.0596,5.6291,-1.5238;-9.7909,6.1652,1.6783;-7.5018,7.6178,-1.6347;-9.376,7.8993,-.041; 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 2635 GEPOL Volume 4355.4539 GEPOL Surface-area 1986.5342 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -11427.13090612 5353.31185796 -16780.44276408 -26538.01369608 9757.57093200 -0.03910148 -22834.77912517 11407.64821905 2.00170786 161.000051591429 161.000051591429 322.000103182858 -389.797545069841 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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149.0261 149.4082 149.6946 149.9119 150.2027 150.3060 150.7235 150.8351 151.0097 151.8706 152.1583 152.2859 152.4604 152.7423 153.6454 153.8582 154.6084 154.6312 154.7841 155.3716 155.8360 156.1086 156.3197 156.6220 157.1249 157.3010 157.5891 157.9266 158.1864 159.0116 159.3985 159.4593 159.5754 159.8388 159.9905 160.5385 161.1971 161.3427 161.7010 162.1781 162.8694 164.1568 164.7087 166.1927 167.1490 167.8821 169.1442 170.0792 170.9256 172.0775 172.4853 172.8612 173.8078 175.4720 177.3180 177.6016 178.5165 180.8121 182.3196 184.9156 186.2977 186.8574 187.2897 188.9152 189.5080 191.8324 192.0903 193.4812 195.4040 195.9422 198.8431 201.9082 205.1354 206.4535 206.8798 209.8506 211.4380 211.8927 212.8714 605.1434 617.8833 619.8529 625.7347 627.3101 630.9978 631.2152 631.7386 632.3103 633.6273 634.2748 635.1014 636.5522 636.6794 637.4040 639.7898 642.6981 643.5094 648.0474 650.9765 657.2297 657.9553 877.2199 1200.0716 1212.1692 1214.7510 -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 -0.083295 -0.013108 -0.014346 -0.002059 -0.274423 -0.452050 -0.334406 -0.101873 0.099192 -0.097530 -0.146849 -0.148484 -0.264740 -0.258912 0.406667 0.036946 0.437914 0.000461 -0.229408 -0.215253 -0.222240 0.263779 -0.153842 -0.172355 0.277869 -0.242195 -0.193052 -0.128282 -0.145278 -0.181975 0.114369 0.124030 0.169145 0.094580 0.109391 0.099157 0.093551 0.100634 0.106075 0.130928 0.140369 0.151856 0.164375 0.159087 0.148652 0.161448 0.161235 0.162456 0.161788 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 35.0833 35.0131 35.0143 35.0021 8.2744 8.4521 8.3344 7.1019 5.9008 6.0975 6.1468 6.1485 6.2647 6.2589 5.5933 5.9631 5.5621 5.9995 6.2294 6.2153 6.2222 5.7362 6.1538 6.1724 5.7221 6.2422 6.1931 6.1283 6.1453 6.1820 0.8856 0.8760 0.8309 0.9054 0.8906 0.9008 0.9064 0.8994 0.8939 0.8691 0.8596 0.8481 0.8356 0.8409 0.8513 0.8386 0.8388 0.8375 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 -0.0833 -0.0131 -0.0143 -0.0021 -0.2744 -0.4521 -0.3344 -0.1019 0.0992 -0.0975 -0.1468 -0.1485 -0.2647 -0.2589 0.4067 0.0369 0.4379 0.0005 -0.2294 -0.2153 -0.2222 0.2638 -0.1538 -0.1724 0.2779 -0.2422 -0.1931 -0.1283 -0.1453 -0.1820 0.1144 0.1240 0.1691 0.0946 0.1094 0.0992 0.0936 0.1006 0.1061 0.1309 0.1404 0.1519 0.1644 0.1591 0.1487 0.1614 0.1612 0.1625 0.1618 1.1819 1.2218 1.2261 1.2307 2.1657 2.0516 2.0668 3.1100 3.8701 3.7451 3.8863 4.0550 3.9002 3.9012 4.1566 4.3545 3.6904 3.7480 4.0239 4.0408 3.9813 3.7732 3.9291 3.9034 3.6737 4.0076 3.9212 3.8792 3.8836 3.8946 1.0483 1.0190 0.9939 1.0034 1.0028 1.0055 1.0155 1.0022 0.9999 1.0232 1.0168 1.0098 0.9900 0.9953 1.0066 0.9947 0.9882 0.9892 0.9891 1.1819 1.2218 1.2261 1.2307 2.1657 2.0516 2.0668 3.1100 3.8701 3.7451 3.8863 4.0550 3.9002 3.9012 4.1566 4.3545 3.6904 3.7480 4.0239 4.0408 3.9813 3.7732 3.9291 3.9034 3.6737 4.0076 3.9212 3.8792 3.8836 3.8946 1.0483 1.0190 0.9939 1.0034 1.0028 1.0055 1.0155 1.0022 0.9999 1.0232 1.0168 1.0098 0.9900 0.9953 1.0066 0.9947 0.9882 0.9892 0.9891 -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 -0.0000 -0.0000 -0.0000 1.0458 1.0938 1.0886 1.1221 1.1620 0.8752 1.8962 0.9678 0.9042 3.0504 0.9544 0.8597 0.9480 0.9501 0.9422 0.8955 0.9636 1.0145 1.0161 0.9795 0.9963 0.9867 0.9867 0.9936 0.9823 0.9867 0.9921 0.9101 0.8936 0.9755 1.4268 1.3405 1.4066 0.9658 1.4660 0.9820 1.3589 1.4051 0.9753 0.9657 1.3896 1.3556 1.4249 0.9844 1.4195 0.9713 1.4052 0.9782 1.4070 0.9765 0.9813 0 11 1 15 2 15 3 15 4 14 4 16 5 14 6 21 6 24 7 18 8 9 8 10 8 12 8 13 9 10 9 11 9 30 10 14 10 31 11 15 11 32 12 33 12 34 12 35 13 36 13 37 13 38 16 17 16 18 16 39 17 19 17 20 19 21 19 40 20 22 20 41 21 23 22 23 22 42 23 43 24 25 24 26 25 27 25 44 26 28 26 45 27 29 27 46 28 29 28 47 29 48 -0.028006898 -11427.158913017958 -182.35079 180.60464 -1.74615 103.64838 -102.42115 1.22723 18.53860 -15.55098 2.98761 3.67164 9.33258