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:3.958,-1.7046,-1.0111;3.2948,-.1634,2.0218;.8485,-2.0914,2.4158;3.7155,-3.2788,2.0278;-2.3514,-.7977,.0062;-.9483,.9397,.0197;-5.0746,4.3683,-.9768;-5.3203,-1.5223,1.2185;.6466,-1.0258,-1.9083;1.2964,-.9039,-.5665;-.1732,-1.2299,-.6454;2.2651,-1.9227,-.0426;.8365,-2.2628,-2.7529;.4983,.2313,-2.7282;-1.1491,-.2296,-.1777;2.5302,-1.8509,1.4704;-3.3998,.0622,.4267;-3.9015,.9658,-.6771;-4.4684,-.8379,.8657;-4.2237,2.2783,-.373;-4.0565,.4799,-1.97;-4.7243,3.1121,-1.3657;-4.5424,1.3279,-2.9524;-4.8851,2.641,-2.6628;-5.0599,5.4034,-1.8766;-3.9317,5.6876,-2.6358;-6.1902,6.2024,-1.9544;-3.948,6.7841,-3.4849;-6.1885,7.3033,-2.8003;-5.0723,7.5952,-3.571;1.5201,.1188,-.2794;-.4674,-2.2591,-.4721;1.9248,-2.9373,-.2664;-.0194,-2.3883,-3.4181;1.7274,-2.1754,-3.3757;.9227,-3.1782,-2.1675;-.3889,.1776,-3.3617;.4286,1.1337,-2.1246;1.3653,.3427,-3.3815;-3.095,.6582,1.2939;-4.092,2.6593,.6329;-3.8068,-.5445,-2.2151;-4.6691,.9614,-3.9626;-5.2776,3.2776,-3.4451;-3.0473,5.0664,-2.5647;-7.0598,5.969,-1.3529;-3.0707,7.0084,-4.0778;-7.0683,7.931,-2.8574;-5.0755,8.4521,-4.2319; 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 5424.5731334810 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 6.950e-06 Time for diagonalization 0.370 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.317 sec Total time needed 0.693 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:3.958,-1.7046,-1.0111;3.2948,-.1634,2.0218;.8485,-2.0914,2.4158;3.7155,-3.2788,2.0278;-2.3514,-.7977,.0062;-.9483,.9397,.0197;-5.0746,4.3683,-.9768;-5.3203,-1.5223,1.2185;.6466,-1.0258,-1.9083;1.2964,-.9039,-.5665;-.1732,-1.2299,-.6454;2.2651,-1.9227,-.0426;.8365,-2.2628,-2.7529;.4983,.2313,-2.7282;-1.1491,-.2296,-.1777;2.5302,-1.8509,1.4704;-3.3998,.0622,.4267;-3.9015,.9658,-.6771;-4.4684,-.8379,.8657;-4.2237,2.2783,-.373;-4.0565,.4799,-1.97;-4.7243,3.1121,-1.3657;-4.5424,1.3279,-2.9524;-4.8851,2.641,-2.6628;-5.0599,5.4034,-1.8766;-3.9317,5.6876,-2.6358;-6.1902,6.2024,-1.9544;-3.948,6.7841,-3.4849;-6.1885,7.3033,-2.8003;-5.0723,7.5952,-3.571;1.5201,.1188,-.2794;-.4674,-2.2591,-.4721;1.9248,-2.9373,-.2664;-.0194,-2.3883,-3.4181;1.7274,-2.1754,-3.3757;.9227,-3.1782,-2.1675;-.3889,.1776,-3.3617;.4286,1.1337,-2.1246;1.3653,.3427,-3.3815;-3.095,.6582,1.2939;-4.092,2.6593,.6329;-3.8068,-.5445,-2.2151;-4.6691,.9614,-3.9626;-5.2776,3.2776,-3.4451;-3.0473,5.0664,-2.5647;-7.0598,5.969,-1.3529;-3.0707,7.0084,-4.0778;-7.0683,7.931,-2.8574;-5.0755,8.4521,-4.2319; 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:3.958,-1.7046,-1.0111;3.2948,-.1634,2.0218;.8485,-2.0914,2.4158;3.7155,-3.2788,2.0278;-2.3514,-.7977,.0062;-.9483,.9397,.0197;-5.0746,4.3683,-.9768;-5.3203,-1.5223,1.2185;.6466,-1.0258,-1.9083;1.2964,-.9039,-.5665;-.1732,-1.2299,-.6454;2.2651,-1.9227,-.0426;.8365,-2.2628,-2.7529;.4983,.2313,-2.7282;-1.1491,-.2296,-.1777;2.5302,-1.8509,1.4704;-3.3998,.0622,.4267;-3.9015,.9658,-.6771;-4.4684,-.8379,.8657;-4.2237,2.2783,-.373;-4.0565,.4799,-1.97;-4.7243,3.1121,-1.3657;-4.5424,1.3279,-2.9524;-4.8851,2.641,-2.6628;-5.0599,5.4034,-1.8766;-3.9317,5.6876,-2.6358;-6.1902,6.2024,-1.9544;-3.948,6.7841,-3.4849;-6.1885,7.3033,-2.8003;-5.0723,7.5952,-3.571;1.5201,.1188,-.2794;-.4674,-2.2591,-.4721;1.9248,-2.9373,-.2664;-.0194,-2.3883,-3.4181;1.7274,-2.1754,-3.3757;.9227,-3.1782,-2.1675;-.3889,.1776,-3.3617;.4286,1.1337,-2.1246;1.3653,.3427,-3.3815;-3.095,.6582,1.2939;-4.092,2.6593,.6329;-3.8068,-.5445,-2.2151;-4.6691,.9614,-3.9626;-5.2776,3.2776,-3.4451;-3.0473,5.0664,-2.5647;-7.0598,5.969,-1.3529;-3.0707,7.0084,-4.0778;-7.0683,7.931,-2.8574;-5.0755,8.4521,-4.2319; 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 2623 GEPOL Volume 4368.0476 GEPOL Surface-area 1984.9621 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -11427.14586423 5424.57313348 -16851.71899772 -26679.75695650 9828.03795878 -0.03155015 -22834.81861749 11407.67275326 2.00170702 160.999835534618 160.999835534618 321.999671069235 -389.801494551126 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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149.0823 149.4159 149.8448 150.0068 150.0795 150.2365 150.7100 150.9405 151.2042 151.7745 152.2079 152.3434 152.4757 152.8219 153.2977 153.9530 154.5839 154.7899 154.9033 155.7069 155.7420 155.9071 156.4677 156.6500 157.0718 157.3168 157.4586 157.8548 158.0348 158.9014 159.3784 159.4790 159.7633 159.8220 160.3609 160.7887 161.1445 161.5766 161.9530 162.2250 162.5906 164.0294 164.7045 165.5802 166.8986 167.8066 169.1705 170.2251 172.1552 172.4272 172.9383 173.1695 174.0821 175.7570 177.5694 177.9962 179.0439 181.0630 182.4956 184.9588 186.5001 186.9939 187.3594 188.9799 189.7353 191.9074 192.4250 193.3746 195.7463 196.2613 199.0583 201.8269 205.0711 206.5984 207.0317 209.7704 211.3543 211.8009 212.8393 605.0768 618.0349 621.1363 625.6240 627.2592 631.1262 631.5494 631.8901 632.6182 633.6639 634.3066 635.1692 636.5953 636.7237 637.5467 639.9044 642.1939 643.0523 648.0317 650.8638 657.3176 658.0313 876.1621 1200.6786 1212.9886 1214.9939 -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 -0.080307 -0.010493 -0.011794 -0.001158 -0.275871 -0.426192 -0.324086 -0.085846 0.097289 -0.087685 -0.146207 -0.160597 -0.261447 -0.259571 0.377781 0.034456 0.408366 0.028532 -0.227062 -0.232427 -0.226704 0.266284 -0.144302 -0.172985 0.258452 -0.182236 -0.228754 -0.144980 -0.129302 -0.173714 0.117360 0.118764 0.168956 0.108800 0.098651 0.091844 0.100300 0.095873 0.100688 0.142729 0.133742 0.147112 0.160131 0.157019 0.158835 0.146445 0.159252 0.157790 0.158268 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 35.0803 35.0105 35.0118 35.0012 8.2759 8.4262 8.3241 7.0858 5.9027 6.0877 6.1462 6.1606 6.2614 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2.0883 2.0795 3.1140 3.8689 3.7417 3.8704 4.0656 3.9000 3.8990 4.1755 4.3521 3.7132 3.6280 4.0762 4.0863 3.9603 3.7757 3.9262 3.9007 3.7029 3.9245 4.0066 3.8894 3.8870 3.8970 1.0451 1.0241 0.9939 1.0025 1.0062 1.0043 1.0012 1.0173 1.0033 1.0178 1.0187 1.0130 0.9909 0.9964 0.9957 1.0069 0.9902 0.9894 0.9902 1.1849 1.2232 1.2273 1.2308 2.1213 2.0883 2.0795 3.1140 3.8689 3.7417 3.8704 4.0656 3.9000 3.8990 4.1755 4.3521 3.7132 3.6280 4.0762 4.0863 3.9603 3.7757 3.9262 3.9007 3.7029 3.9245 4.0066 3.8894 3.8870 3.8970 1.0451 1.0241 0.9939 1.0025 1.0062 1.0043 1.0012 1.0173 1.0033 1.0178 1.0187 1.0130 0.9909 0.9964 0.9957 1.0069 0.9902 0.9894 0.9902 -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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