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:3.5854,-1.1873,1.9397;2.0684,-3.5836,-.081;1.2725,-1.3143,-2.0961;4.28,-1.7428,-1.3593;-2.0833,.4101,-.6414;-1.9436,-1.2165,.8852;-5.6776,4.0424,.8385;-3.8746,.6995,-3.4022;.4895,.4727,1.924;.9559,-.6819,1.0977;-.0888,.2533,.5351;2.3268,-.7578,.4941;1.3368,1.7147,2.0678;-.3118,.1658,3.1647;-1.4442,-.2823,.3136;2.4797,-1.782,-.6446;-3.4307,.0286,-.9175;-4.389,.7072,.0291;-3.6669,.4161,-2.3091;-4.5674,2.0852,-.0445;-5.0429,-.0424,.9956;-5.4066,2.7092,.8671;-5.8842,.5962,1.8968;-6.0636,1.9669,1.8434;-4.785,4.928,.2913;-5.2719,5.8359,-.6365;-3.4565,4.9644,.6958;-4.4179,6.796,-1.1618;-2.6113,5.9204,.1526;-3.0859,6.8384,-.7756;.5647,-1.6378,1.4313;.2355,.9823,-.1984;2.6426,.2129,.1021;1.8877,1.9707,1.1627;.6998,2.5683,2.3059;2.0549,1.6043,2.8813;.3622,.1017,4.0208;-1.0306,.961,3.37;-.8538,-.7749,3.1077;-3.5506,-1.0574,-.8619;-4.0646,2.6607,-.8132;-4.8991,-1.1135,1.0474;-6.3974,.0208,2.6558;-6.7162,2.466,2.5486;-6.3112,5.7958,-.9379;-3.0817,4.26,1.4283;-4.799,7.5093,-1.8811;-1.5753,5.9498,.4646;-2.4219,7.5848,-1.1915; 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 5532.5785140330 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 7.112e-06 Time for diagonalization 0.455 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.395 sec Total time needed 0.858 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:3.5854,-1.1873,1.9397;2.0684,-3.5836,-.081;1.2725,-1.3143,-2.0961;4.28,-1.7428,-1.3593;-2.0833,.4101,-.6414;-1.9436,-1.2165,.8852;-5.6776,4.0424,.8385;-3.8746,.6995,-3.4022;.4895,.4727,1.924;.9559,-.6819,1.0977;-.0888,.2533,.5351;2.3268,-.7578,.4941;1.3368,1.7147,2.0678;-.3118,.1658,3.1647;-1.4442,-.2823,.3136;2.4797,-1.782,-.6446;-3.4307,.0286,-.9175;-4.389,.7072,.0291;-3.6669,.4161,-2.3091;-4.5674,2.0852,-.0445;-5.0429,-.0424,.9956;-5.4066,2.7092,.8671;-5.8842,.5962,1.8968;-6.0636,1.9669,1.8434;-4.785,4.928,.2913;-5.2719,5.8359,-.6365;-3.4565,4.9644,.6958;-4.4179,6.796,-1.1618;-2.6113,5.9204,.1526;-3.0859,6.8384,-.7756;.5647,-1.6378,1.4313;.2355,.9823,-.1985;2.6426,.2129,.1021;1.8877,1.9707,1.1627;.6998,2.5683,2.3059;2.0549,1.6043,2.8813;.3622,.1017,4.0208;-1.0306,.961,3.37;-.8538,-.7749,3.1077;-3.5506,-1.0574,-.8619;-4.0646,2.6607,-.8132;-4.8991,-1.1135,1.0474;-6.3974,.0208,2.6558;-6.7162,2.466,2.5486;-6.3112,5.7958,-.9379;-3.0817,4.26,1.4283;-4.799,7.5093,-1.8811;-1.5753,5.9498,.4646;-2.4219,7.5848,-1.1915; 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 "1-OCTANOL" 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:3.5854,-1.1873,1.9397;2.0684,-3.5836,-.081;1.2725,-1.3143,-2.0961;4.28,-1.7428,-1.3593;-2.0833,.4101,-.6414;-1.9436,-1.2165,.8852;-5.6776,4.0424,.8385;-3.8746,.6995,-3.4022;.4895,.4727,1.924;.9559,-.6819,1.0977;-.0888,.2533,.5351;2.3268,-.7578,.4941;1.3368,1.7147,2.0678;-.3118,.1658,3.1647;-1.4442,-.2823,.3136;2.4797,-1.782,-.6446;-3.4307,.0286,-.9175;-4.389,.7072,.0291;-3.6669,.4161,-2.3091;-4.5674,2.0852,-.0445;-5.0429,-.0424,.9956;-5.4066,2.7092,.8671;-5.8842,.5962,1.8968;-6.0636,1.9669,1.8434;-4.785,4.928,.2913;-5.2719,5.8359,-.6365;-3.4565,4.9644,.6958;-4.4179,6.796,-1.1618;-2.6113,5.9204,.1526;-3.0859,6.8384,-.7756;.5647,-1.6378,1.4313;.2355,.9823,-.1984;2.6426,.2129,.1021;1.8877,1.9707,1.1627;.6998,2.5683,2.3059;2.0549,1.6043,2.8813;.3622,.1017,4.0208;-1.0306,.961,3.37;-.8538,-.7749,3.1077;-3.5506,-1.0574,-.8619;-4.0646,2.6607,-.8132;-4.8991,-1.1135,1.0474;-6.3974,.0208,2.6558;-6.7162,2.466,2.5486;-6.3112,5.7958,-.9379;-3.0817,4.26,1.4283;-4.799,7.5093,-1.8811;-1.5753,5.9498,.4646;-2.4219,7.5848,-1.1915; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br O N C H 3.0600 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2629 GEPOL Volume 4378.6151 GEPOL Surface-area 1986.0146 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -11427.14580336 5532.57851403 -16959.72431739 -26895.62942575 9935.90510835 -0.02966488 -22834.80811150 11407.66230814 2.00170793 161.000111161742 161.000111161742 322.000222323485 -389.799636071278 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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149.0412 149.2142 149.8203 150.0055 150.1539 150.4031 150.7885 150.9105 151.2010 151.9424 152.0740 152.3089 152.4471 152.8023 153.5405 153.9906 154.3811 154.8005 155.3159 155.5993 155.8201 155.9027 156.1017 156.8358 156.9915 157.2315 157.3186 157.5042 158.0439 158.7268 158.8803 159.6145 159.6443 160.2423 160.2936 160.5230 160.7777 161.9905 162.0961 162.1979 162.5683 163.2670 164.3251 165.5411 167.3073 167.9387 169.0818 169.6050 172.2752 172.4688 172.5984 172.9473 174.2911 175.8713 177.3593 178.6048 179.0731 181.1449 182.3517 185.1955 186.1177 186.7434 187.3449 189.0235 189.6514 191.8583 192.6078 193.6181 195.5690 196.2323 198.9478 201.8212 204.9377 206.5650 206.7929 209.8798 211.3257 211.9109 212.8372 604.9582 618.4702 620.3090 625.5536 627.1753 630.5511 631.7633 632.0338 632.2156 634.1089 634.6281 635.1633 636.4863 636.7439 637.4466 639.8038 642.3673 643.0048 647.8932 650.8608 657.1373 658.0329 876.6926 1200.8155 1213.1416 1215.0664 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 -0.079314 -0.010490 -0.010741 -0.002048 -0.273869 -0.440497 -0.323952 -0.085665 0.096832 -0.103809 -0.153287 -0.149861 -0.261677 -0.264294 0.408823 0.035243 0.411294 -0.001553 -0.233344 -0.188111 -0.191569 0.256851 -0.113249 -0.236597 0.270756 -0.233675 -0.194873 -0.124614 -0.140005 -0.177738 0.120046 0.116609 0.168283 0.093192 0.108882 0.098749 0.099025 0.104182 0.095532 0.136960 0.143178 0.143699 0.158868 0.148321 0.146022 0.158038 0.157822 0.158946 0.158676 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 35.0793 35.0105 35.0107 35.0020 8.2739 8.4405 8.3240 7.0857 5.9032 6.1038 6.1533 6.1499 6.2617 6.2643 5.5912 5.9648 5.5887 6.0016 6.2333 6.1881 6.1916 5.7431 6.1132 6.2366 5.7292 6.2337 6.1949 6.1246 6.1400 6.1777 0.8800 0.8834 0.8317 0.9068 0.8911 0.9013 0.9010 0.8958 0.9045 0.8630 0.8568 0.8563 0.8411 0.8517 0.8540 0.8420 0.8422 0.8411 0.8413 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 -0.0793 -0.0105 -0.0107 -0.0020 -0.2739 -0.4405 -0.3240 -0.0857 0.0968 -0.1038 -0.1533 -0.1499 -0.2617 -0.2643 0.4088 0.0352 0.4113 -0.0016 -0.2333 -0.1881 -0.1916 0.2569 -0.1132 -0.2366 0.2708 -0.2337 -0.1949 -0.1246 -0.1400 -0.1777 0.1200 0.1166 0.1683 0.0932 0.1089 0.0987 0.0990 0.1042 0.0955 0.1370 0.1432 0.1437 0.1589 0.1483 0.1460 0.1580 0.1578 0.1589 0.1587 1.1851 1.2242 1.2284 1.2301 2.1348 2.0738 2.0845 3.1127 3.8679 3.7482 3.9144 4.0616 3.9025 3.8993 4.1416 4.3430 3.7408 3.6496 4.0741 3.9600 3.9496 3.7795 3.9094 4.0075 3.7010 4.0138 3.9293 3.8838 3.8856 3.9039 1.0433 1.0242 0.9935 1.0045 1.0027 1.0062 1.0023 0.9996 1.0187 1.0179 1.0121 1.0114 0.9893 1.0057 1.0072 0.9959 0.9893 0.9902 0.9903 1.1851 1.2242 1.2284 1.2301 2.1348 2.0738 2.0845 3.1127 3.8679 3.7482 3.9144 4.0616 3.9025 3.8993 4.1416 4.3430 3.7408 3.6496 4.0741 3.9600 3.9496 3.7795 3.9094 4.0075 3.7010 4.0138 3.9293 3.8838 3.8856 3.9039 1.0433 1.0242 0.9935 1.0045 1.0027 1.0062 1.0023 0.9996 1.0187 1.0179 1.0121 1.0114 0.9893 1.0057 1.0072 0.9959 0.9893 0.9902 0.9903 -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 1.0531 1.0940 1.0877 1.1180 1.1509 0.8519 1.9046 0.9883 0.9079 3.0592 0.9541 0.8823 0.9496 0.9440 0.9241 0.8941 0.9690 1.0077 1.0199 0.9748 0.9951 0.9867 0.9870 0.9930 0.9869 0.9918 0.9867 0.9110 0.9241 0.9818 1.3645 1.3582 1.4015 0.9389 1.4222 0.9849 1.3632 1.4530 0.9809 0.9818 1.3956 1.3591 1.4231 0.9836 1.4202 0.9700 1.4095 0.9777 1.4093 0.9762 0.9808 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 -0.029366311 -11427.175169670061 -139.98777 140.29710 0.30933 110.06719 -108.86432 1.20287 33.65418 -31.98947 1.66472 2.07698 5.27927