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:3.4547,-2.2414,2.0832;2.1185,-3.7653,-.7202;1.6143,-.9216,-1.9714;4.5056,-1.7751,-1.1517;-1.661,.8034,-.3388;-1.895,-1.2946,.4041;-5.3279,4.2799,1.5224;-2.8163,2.2565,-3.0729;.4597,-.445,2.318;.9662,-1.2678,1.1785;.0993,-.0646,.8915;2.4004,-1.2742,.7389;1.363,.5321,3.0316;-.5595,-1.0785,3.2332;-1.2405,-.288,.3191;2.6405,-1.9059,-.6443;-2.9514,.7451,-.9462;-4.0283,1.2103,.0024;-2.8613,1.5998,-2.132;-4.1578,2.563,.2975;-4.8584,.2735,.6042;-5.1496,2.9744,1.1764;-5.8243,.6979,1.5053;-5.9815,2.0443,1.7875;-5.1638,5.2822,.6039;-5.5834,5.1641,-.7159;-4.6115,6.4677,1.0681;-5.428,6.2448,-1.5725;-4.476,7.5439,.2031;-4.8759,7.4362,-1.1216;.4618,-2.2234,1.0762;.5994,.8286,.5345;2.8077,-.26,.7109;1.9127,.0369,3.8327;2.0858,1.0153,2.3741;.7623,1.3226,3.4846;-.0465,-1.5642,4.065;-1.227,-.3231,3.6517;-1.1686,-1.8342,2.7429;-3.1731,-.2673,-1.2974;-3.4991,3.2912,-.162;-4.7559,-.7782,.3715;-6.4728,-.0259,1.981;-6.7471,2.3782,2.4765;-6.0299,4.2476,-1.0808;-4.2968,6.5467,2.1012;-5.7499,6.1517,-2.6018;-4.0479,8.4681,.5694;-4.7621,8.274,-1.7967; 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 5461.1142463130 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 7.086e-06 Time for diagonalization 0.375 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.324 sec Total time needed 0.705 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:3.4547,-2.2414,2.0832;2.1185,-3.7653,-.7202;1.6143,-.9216,-1.9714;4.5056,-1.7751,-1.1517;-1.661,.8034,-.3388;-1.895,-1.2946,.4041;-5.3279,4.2799,1.5224;-2.8163,2.2565,-3.0729;.4597,-.445,2.318;.9662,-1.2678,1.1785;.0993,-.0646,.8915;2.4004,-1.2742,.7389;1.363,.5321,3.0316;-.5595,-1.0785,3.2332;-1.2405,-.288,.3191;2.6405,-1.9059,-.6443;-2.9514,.7451,-.9462;-4.0283,1.2103,.0024;-2.8613,1.5998,-2.132;-4.1578,2.563,.2975;-4.8584,.2735,.6042;-5.1496,2.9744,1.1764;-5.8243,.6979,1.5053;-5.9815,2.0443,1.7875;-5.1638,5.2822,.6039;-5.5834,5.1641,-.7159;-4.6115,6.4677,1.0681;-5.428,6.2448,-1.5725;-4.476,7.5439,.2031;-4.8759,7.4362,-1.1216;.4618,-2.2234,1.0762;.5994,.8286,.5345;2.8077,-.26,.7109;1.9127,.0369,3.8327;2.0858,1.0153,2.3741;.7623,1.3226,3.4846;-.0465,-1.5642,4.065;-1.227,-.3231,3.6517;-1.1686,-1.8342,2.7429;-3.1731,-.2673,-1.2974;-3.4991,3.2912,-.162;-4.7559,-.7782,.3715;-6.4728,-.0259,1.981;-6.7471,2.3782,2.4765;-6.0299,4.2476,-1.0808;-4.2968,6.5467,2.1012;-5.7499,6.1517,-2.6018;-4.0479,8.4681,.5694;-4.7621,8.274,-1.7967; 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:3.4547,-2.2414,2.0832;2.1185,-3.7653,-.7202;1.6143,-.9216,-1.9714;4.5056,-1.7751,-1.1517;-1.661,.8034,-.3388;-1.895,-1.2946,.4041;-5.3279,4.2799,1.5224;-2.8163,2.2565,-3.0729;.4597,-.445,2.318;.9662,-1.2678,1.1785;.0993,-.0646,.8915;2.4004,-1.2742,.7389;1.363,.5321,3.0316;-.5595,-1.0785,3.2332;-1.2405,-.288,.3191;2.6405,-1.9059,-.6443;-2.9514,.7451,-.9462;-4.0283,1.2103,.0024;-2.8613,1.5998,-2.132;-4.1578,2.563,.2975;-4.8584,.2735,.6042;-5.1496,2.9744,1.1764;-5.8243,.6979,1.5053;-5.9815,2.0443,1.7875;-5.1638,5.2822,.6039;-5.5834,5.1641,-.7159;-4.6115,6.4677,1.0681;-5.428,6.2448,-1.5725;-4.476,7.5439,.2031;-4.8759,7.4362,-1.1216;.4618,-2.2234,1.0762;.5994,.8286,.5345;2.8077,-.26,.7109;1.9127,.0369,3.8327;2.0858,1.0153,2.3741;.7623,1.3226,3.4846;-.0465,-1.5642,4.065;-1.227,-.3231,3.6517;-1.1686,-1.8342,2.7429;-3.1731,-.2673,-1.2974;-3.4991,3.2912,-.162;-4.7559,-.7782,.3715;-6.4728,-.0259,1.981;-6.7471,2.3782,2.4765;-6.0299,4.2476,-1.0808;-4.2968,6.5467,2.1012;-5.7499,6.1517,-2.6018;-4.0479,8.4681,.5694;-4.7621,8.274,-1.7967; 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 2618 GEPOL Volume 4387.4667 GEPOL Surface-area 1991.4124 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -11427.14576293 5461.11424631 -16888.26000924 -26753.09450069 9864.83449145 -0.02895481 -22834.80434416 11407.65858123 2.00170825 160.999954139979 160.999954139979 321.999908279959 -389.798820727499 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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149.0478 149.2189 149.7666 150.0428 150.2191 150.3464 150.6092 150.8886 151.1309 151.7308 152.0972 152.2653 152.5511 152.7340 153.5270 154.1250 154.3470 154.8792 155.2365 155.6308 155.6709 155.8295 156.1282 156.9565 156.9957 157.1225 157.2009 157.3975 157.9817 158.8495 158.9596 159.5731 159.6938 160.1439 160.2496 160.4180 160.6458 161.6937 161.9340 162.0719 162.4280 163.2876 164.1085 165.5380 166.9841 168.2299 169.5379 169.9609 171.4581 172.4513 172.5612 172.8110 174.2249 175.9440 177.7667 178.5933 179.1029 180.7036 182.3011 185.2946 185.7941 186.6992 187.4363 189.0027 189.4262 192.1826 192.5783 193.7699 195.2789 196.1036 198.8117 202.2720 204.9013 206.5336 206.6747 209.7656 211.3634 211.9552 212.8215 605.1678 617.9975 620.0475 625.3681 627.3507 630.6827 631.6118 632.0014 632.2240 634.1419 634.5900 635.1478 636.4370 636.7281 637.6073 639.9002 642.0254 642.7010 647.8054 650.7872 657.1347 657.9772 877.0086 1200.6269 1213.3813 1214.9870 -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 -0.081014 -0.010657 -0.012171 -0.001378 -0.274590 -0.440676 -0.325818 -0.087689 0.098085 -0.098573 -0.152340 -0.153009 -0.260250 -0.264847 0.408581 0.037260 0.418036 0.012410 -0.231247 -0.202890 -0.181116 0.246616 -0.122382 -0.226840 0.293603 -0.197234 -0.254539 -0.139739 -0.116584 -0.189065 0.118010 0.116706 0.167098 0.098133 0.091963 0.109159 0.098654 0.104237 0.095533 0.137803 0.145457 0.144722 0.159274 0.148248 0.154967 0.145943 0.159224 0.156974 0.157953 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 35.0810 35.0107 35.0122 35.0014 8.2746 8.4407 8.3258 7.0877 5.9019 6.0986 6.1523 6.1530 6.2602 6.2648 5.5914 5.9627 5.5820 5.9876 6.2312 6.2029 6.1811 5.7534 6.1224 6.2268 5.7064 6.1972 6.2545 6.1397 6.1166 6.1891 0.8820 0.8833 0.8329 0.9019 0.9080 0.8908 0.9013 0.8958 0.9045 0.8622 0.8545 0.8553 0.8407 0.8518 0.8450 0.8541 0.8408 0.8430 0.8420 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 -0.0810 -0.0107 -0.0122 -0.0014 -0.2746 -0.4407 -0.3258 -0.0877 0.0981 -0.0986 -0.1523 -0.1530 -0.2602 -0.2648 0.4086 0.0373 0.4180 0.0124 -0.2312 -0.2029 -0.1811 0.2466 -0.1224 -0.2268 0.2936 -0.1972 -0.2545 -0.1397 -0.1166 -0.1891 0.1180 0.1167 0.1671 0.0981 0.0920 0.1092 0.0987 0.1042 0.0955 0.1378 0.1455 0.1447 0.1593 0.1482 0.1550 0.1459 0.1592 0.1570 0.1580 1.1830 1.2232 1.2284 1.2296 2.1286 2.0722 2.0856 3.1087 3.8625 3.7374 3.8971 4.0630 3.9014 3.9004 4.1457 4.3478 3.7273 3.6297 4.0712 3.9870 3.9401 3.7759 3.9123 4.0146 3.6876 3.9069 4.0107 3.8905 3.8833 3.9100 1.0449 1.0256 0.9942 1.0061 1.0040 1.0028 1.0028 0.9994 1.0187 1.0181 1.0095 1.0127 0.9896 1.0048 0.9976 1.0084 0.9901 0.9893 0.9905 1.1830 1.2232 1.2284 1.2296 2.1286 2.0722 2.0856 3.1087 3.8625 3.7374 3.8971 4.0630 3.9014 3.9004 4.1457 4.3478 3.7273 3.6297 4.0712 3.9870 3.9401 3.7759 3.9123 4.0146 3.6876 3.9069 4.0107 3.8905 3.8833 3.9100 1.0449 1.0256 0.9942 1.0061 1.0040 1.0028 1.0028 0.9994 1.0187 1.0181 1.0095 1.0127 0.9896 1.0048 0.9976 1.0084 0.9901 0.9893 0.9905 -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 1.0515 1.0951 1.0827 1.1192 1.1547 0.8337 1.9075 0.9655 0.9363 3.0560 0.9549 0.8782 0.9482 0.9451 0.9231 0.8925 0.9693 1.0087 1.0189 0.9776 0.9955 0.9948 0.9860 0.9869 0.9875 0.9917 0.9858 0.9199 0.9200 0.9781 1.3578 1.3511 1.4060 0.9501 1.4301 0.9835 1.3834 1.4407 0.9804 0.9812 1.3462 1.3826 1.4188 0.9708 1.4346 0.9829 1.4147 0.9756 1.4042 0.9785 0.9818 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 -0.028988876 -11427.174751804039 -149.66054 149.25345 -0.40709 113.00653 -112.55505 0.45148 38.16028 -36.52480 1.63548 1.74480 4.43494