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:3.6081,-1.1316,2.103;2.1132,-3.7725,.4742;1.3703,-1.8582,-1.9026;4.3649,-2.2112,-1.0732;-1.8309,.6423,-.8737;-1.893,-.998,.644;-4.7855,4.4038,1.2601;-3.6068,1.4586,-3.528;.6087,.6202,1.7332;1.0222,-.6592,1.0775;.1073,.2839,.3383;2.4122,-.8945,.5639;1.5518,1.7973,1.8074;-.3087,.5246,2.9269;-1.2869,-.121,.0865;2.5583,-2.0982,-.3811;-3.2096,.4284,-1.1598;-4.1045,1.0883,-.1386;-3.4168,1.011,-2.4877;-4.0134,2.4618,.0579;-4.9883,.3224,.6067;-4.839,3.0684,.9929;-5.7961,.9417,1.5504;-5.7311,2.3113,1.7433;-4.5632,5.3081,.2555;-5.1654,5.1939,-.992;-3.7537,6.3942,.5553;-4.9379,6.1768,-1.9444;-3.546,7.3759,-.4033;-4.1306,7.2696,-1.6576;.5369,-1.5392,1.4885;.5483,.8893,-.4457;2.7848,-.0162,.0303;2.1879,1.7319,2.6906;2.1952,1.8923,.9327;.9778,2.7223,1.8835;-.9492,1.4059,2.9937;-.9465,-.3566,2.9133;.2882,.4795,3.8394;-3.4386,-.6395,-1.2306;-3.3089,3.0509,-.5184;-5.0481,-.7472,.4525;-6.4885,.3531,2.1375;-6.3677,2.7969,2.4723;-5.8084,4.3544,-1.2256;-3.2966,6.4724,1.5339;-5.404,6.0865,-2.9172;-2.9169,8.2241,-.1662;-3.9611,8.0332,-2.4053; 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 5492.6883543062 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 7.088e-06 Time for diagonalization 0.373 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.323 sec Total time needed 0.703 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:3.6081,-1.1316,2.103;2.1132,-3.7725,.4742;1.3703,-1.8583,-1.9026;4.3649,-2.2112,-1.0732;-1.8309,.6423,-.8737;-1.893,-.998,.644;-4.7855,4.4038,1.2601;-3.6068,1.4586,-3.528;.6087,.6202,1.7332;1.0222,-.6592,1.0774;.1073,.2839,.3383;2.4122,-.8945,.5639;1.5518,1.7973,1.8074;-.3087,.5246,2.9269;-1.2869,-.121,.0865;2.5583,-2.0982,-.3811;-3.2096,.4284,-1.1598;-4.1045,1.0883,-.1386;-3.4168,1.011,-2.4877;-4.0134,2.4618,.0579;-4.9883,.3224,.6067;-4.839,3.0684,.9929;-5.7961,.9417,1.5504;-5.7311,2.3113,1.7433;-4.5632,5.3081,.2555;-5.1654,5.1939,-.992;-3.7537,6.3942,.5553;-4.9379,6.1768,-1.9444;-3.546,7.3759,-.4033;-4.1306,7.2696,-1.6576;.5369,-1.5392,1.4885;.5483,.8893,-.4457;2.7848,-.0162,.0303;2.1879,1.7319,2.6906;2.1952,1.8923,.9327;.9778,2.7223,1.8835;-.9492,1.4059,2.9937;-.9465,-.3566,2.9133;.2882,.4795,3.8394;-3.4386,-.6395,-1.2306;-3.3089,3.0509,-.5184;-5.0481,-.7472,.4525;-6.4885,.3531,2.1375;-6.3677,2.7969,2.4723;-5.8084,4.3544,-1.2256;-3.2966,6.4724,1.5339;-5.4039,6.0865,-2.9172;-2.9169,8.2241,-.1662;-3.9611,8.0332,-2.4053; 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:3.6081,-1.1316,2.103;2.1132,-3.7725,.4742;1.3703,-1.8582,-1.9026;4.3649,-2.2112,-1.0732;-1.8309,.6423,-.8737;-1.893,-.998,.644;-4.7855,4.4038,1.2601;-3.6068,1.4586,-3.528;.6087,.6202,1.7332;1.0222,-.6592,1.0775;.1073,.2839,.3383;2.4122,-.8945,.5639;1.5518,1.7973,1.8074;-.3087,.5246,2.9269;-1.2869,-.121,.0865;2.5583,-2.0982,-.3811;-3.2096,.4284,-1.1598;-4.1045,1.0883,-.1386;-3.4168,1.011,-2.4877;-4.0134,2.4618,.0579;-4.9883,.3224,.6067;-4.839,3.0684,.9929;-5.7961,.9417,1.5504;-5.7311,2.3113,1.7433;-4.5632,5.3081,.2555;-5.1654,5.1939,-.992;-3.7537,6.3942,.5553;-4.9379,6.1768,-1.9444;-3.546,7.3759,-.4033;-4.1306,7.2696,-1.6576;.5369,-1.5392,1.4885;.5483,.8893,-.4457;2.7848,-.0162,.0303;2.1879,1.7319,2.6906;2.1952,1.8923,.9327;.9778,2.7223,1.8835;-.9492,1.4059,2.9937;-.9465,-.3566,2.9133;.2882,.4795,3.8394;-3.4386,-.6395,-1.2306;-3.3089,3.0509,-.5184;-5.0481,-.7472,.4525;-6.4885,.3531,2.1375;-6.3677,2.7969,2.4723;-5.8084,4.3544,-1.2256;-3.2966,6.4724,1.5339;-5.404,6.0865,-2.9172;-2.9169,8.2241,-.1662;-3.9611,8.0332,-2.4053; 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 2620 GEPOL Volume 4388.0874 GEPOL Surface-area 1998.6429 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -11427.14607299 5492.68835431 -16919.83442729 -26816.15048498 9896.31605769 -0.03002821 -22834.81477520 11407.66870221 2.00170739 161.000093216422 161.000093216422 322.000186432843 -389.800633370258 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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149.0198 149.3768 149.8642 150.0489 150.1477 150.3113 150.7199 150.7771 151.1367 151.8446 152.0609 152.2722 152.5617 152.8831 153.4960 154.0963 154.3592 154.8284 155.2646 155.6269 155.8532 155.9363 156.2576 156.6761 156.9573 157.1349 157.2969 157.7417 158.0023 158.8462 159.0487 159.5824 159.6451 160.1931 160.3924 160.6469 160.8280 161.8776 162.1085 162.4705 162.6964 163.2603 164.1938 165.4401 166.9873 168.1675 169.3729 170.0533 171.6679 172.3462 172.6918 173.1511 174.3748 175.7188 177.7623 178.3288 178.7971 180.6582 182.3404 185.2912 186.4508 186.6595 187.4236 189.1165 189.5453 192.1282 192.4216 193.6635 195.3745 196.3613 199.0331 202.1861 205.1495 206.4806 206.6999 209.7582 211.3565 211.7800 212.8247 605.1611 618.1437 620.8526 625.4892 627.3205 630.6218 631.6621 631.9142 632.3264 634.0841 634.4305 635.1371 636.5352 636.7958 637.4816 639.9285 642.6861 643.5043 647.9570 650.8398 657.1729 657.9775 876.7016 1200.6897 1213.4230 1214.9540 -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 -0.080997 -0.010909 -0.011959 -0.002197 -0.276695 -0.431520 -0.326829 -0.087031 0.092293 -0.083481 -0.151410 -0.161883 -0.261500 -0.259986 0.390158 0.038264 0.426735 0.020288 -0.231879 -0.208687 -0.193958 0.247199 -0.113740 -0.232207 0.288707 -0.194199 -0.253888 -0.140101 -0.117671 -0.186726 0.117911 0.118643 0.166696 0.098480 0.092245 0.108970 0.103523 0.094728 0.099575 0.139910 0.145726 0.145514 0.158746 0.149330 0.155239 0.145939 0.159455 0.157472 0.157710 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 35.0109 35.0120 35.0022 8.2767 8.4315 8.3268 7.0870 5.9077 6.0835 6.1514 6.1619 6.2615 6.2600 5.6098 5.9617 5.5733 5.9797 6.2319 6.2087 6.1940 5.7528 6.1137 6.2322 5.7113 6.1942 6.2539 6.1401 6.1177 6.1867 0.8821 0.8814 0.8333 0.9015 0.9078 0.8910 0.8965 0.9053 0.9004 0.8601 0.8543 0.8545 0.8413 0.8507 0.8448 0.8541 0.8405 0.8425 0.8423 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 -0.0109 -0.0120 -0.0022 -0.2767 -0.4315 -0.3268 -0.0870 0.0923 -0.0835 -0.1514 -0.1619 -0.2615 -0.2600 0.3902 0.0383 0.4267 0.0203 -0.2319 -0.2087 -0.1940 0.2472 -0.1137 -0.2322 0.2887 -0.1942 -0.2539 -0.1401 -0.1177 -0.1867 0.1179 0.1186 0.1667 0.0985 0.0922 0.1090 0.1035 0.0947 0.0996 0.1399 0.1457 0.1455 0.1587 0.1493 0.1552 0.1459 0.1595 0.1575 0.1577 1.1838 1.2241 1.2277 1.2289 2.1305 2.0845 2.0831 3.1105 3.8706 3.7325 3.8825 4.0731 3.8994 3.9007 4.1687 4.3500 3.7261 3.5873 4.0781 3.9564 3.9587 3.7668 3.9040 4.0119 3.6888 3.9069 4.0114 3.8902 3.8818 3.9084 1.0445 1.0246 0.9941 1.0061 1.0038 1.0029 0.9997 1.0182 1.0027 1.0162 1.0143 1.0068 0.9894 1.0045 0.9977 1.0083 0.9901 0.9892 0.9905 1.1838 1.2241 1.2277 1.2289 2.1305 2.0845 2.0831 3.1105 3.8706 3.7325 3.8825 4.0731 3.8994 3.9007 4.1687 4.3500 3.7261 3.5873 4.0781 3.9564 3.9587 3.7668 3.9040 4.0119 3.6888 3.9069 4.0114 3.8902 3.8818 3.9084 1.0445 1.0246 0.9941 1.0061 1.0038 1.0029 0.9997 1.0182 1.0027 1.0162 1.0143 1.0068 0.9894 1.0045 0.9977 1.0083 0.9901 0.9892 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 1.0532 1.0953 1.0846 1.1180 1.1533 0.8460 1.9310 0.9658 0.9323 3.0552 0.9580 0.8634 0.9488 0.9484 0.9365 0.8907 0.9645 1.0031 1.0178 0.9809 0.9966 0.9945 0.9859 0.9867 0.9917 0.9850 0.9873 0.8957 0.9346 0.9801 1.3362 1.3601 1.3998 0.9597 1.4278 0.9824 1.3832 1.4411 0.9804 0.9804 1.3460 1.3855 1.4196 0.9710 1.4318 0.9835 1.4127 0.9758 1.4056 0.9782 0.9820 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 -0.029354672 -11427.175427661134 -141.89306 141.80781 -0.08526 125.78633 -124.87293 0.91340 17.59216 -16.43135 1.16081 1.47955 3.76071