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:4.022,-1.5479,-.8368;3.2027,-.0328,2.1447;.7959,-2.0246,2.4644;3.7103,-3.1348,2.1859;-2.3718,-.9789,-.165;-1.076,.8302,.0492;-5.1687,4.1304,-1.2132;-5.4585,-1.858,.6221;.7418,-.955,-1.8678;1.3121,-.8435,-.49;-.1272,-1.2555,-.6568;2.2999,-1.8283,.0607;1.0555,-2.1419,-2.7457;.5568,.3225,-2.6472;-1.1917,-.3385,-.2197;2.5047,-1.745,1.5817;-3.5017,-.1863,.169;-3.9066,.7561,-.9413;-4.5815,-1.1413,.4219;-4.3066,2.0412,-.6149;-3.8995,.3301,-2.2639;-4.7248,2.9046,-1.6187;-4.3058,1.2093,-3.2553;-4.7279,2.4943,-2.9453;-5.0208,5.234,-2.0184;-6.0926,6.1114,-2.0856;-3.8325,5.5085,-2.683;-5.971,7.2804,-2.8236;-3.7305,6.6746,-3.4279;-4.7942,7.5642,-3.5023;1.4621,.1798,-.1606;-.3609,-2.307,-.5324;2.0026,-2.8539,-.175;1.9696,-1.9704,-3.3145;1.1714,-3.0716,-2.1893;.2456,-2.2927,-3.4608;1.4483,.5122,-3.2463;-.2897,.2388,-3.3302;.3991,1.1936,-2.0155;-3.3335,.369,1.0979;-4.3006,2.3743,.416;-3.5868,-.6726,-2.5249;-4.3073,.8887,-4.2883;-5.0563,3.1571,-3.735;-7.0102,5.8849,-1.5579;-2.9915,4.8294,-2.6211;-6.806,7.9669,-2.8713;-2.8063,6.8898,-3.9478;-4.7046,8.4729,-4.0821; 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 5436.6170545674 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 6.834e-06 Time for diagonalization 0.472 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.327 sec Total time needed 0.810 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:4.022,-1.5479,-.8368;3.2027,-.0328,2.1447;.7959,-2.0246,2.4644;3.7103,-3.1348,2.1859;-2.3718,-.9789,-.165;-1.076,.8302,.0492;-5.1687,4.1304,-1.2132;-5.4585,-1.858,.6221;.7418,-.955,-1.8678;1.3121,-.8435,-.49;-.1272,-1.2555,-.6568;2.2999,-1.8283,.0607;1.0555,-2.1419,-2.7457;.5568,.3225,-2.6472;-1.1917,-.3385,-.2197;2.5047,-1.745,1.5817;-3.5017,-.1863,.169;-3.9066,.7561,-.9413;-4.5815,-1.1413,.4219;-4.3066,2.0412,-.6149;-3.8995,.3301,-2.2639;-4.7248,2.9046,-1.6187;-4.3058,1.2093,-3.2553;-4.7279,2.4943,-2.9453;-5.0208,5.2339,-2.0184;-6.0926,6.1114,-2.0856;-3.8325,5.5085,-2.683;-5.971,7.2804,-2.8236;-3.7305,6.6746,-3.4279;-4.7942,7.5642,-3.5023;1.4621,.1798,-.1606;-.3609,-2.307,-.5324;2.0026,-2.8539,-.175;1.9696,-1.9704,-3.3145;1.1714,-3.0716,-2.1893;.2456,-2.2927,-3.4608;1.4483,.5122,-3.2463;-.2897,.2388,-3.3302;.3991,1.1936,-2.0155;-3.3335,.369,1.0979;-4.3006,2.3743,.416;-3.5868,-.6726,-2.5249;-4.3073,.8887,-4.2883;-5.0563,3.1571,-3.735;-7.0102,5.8849,-1.5579;-2.9915,4.8294,-2.6211;-6.806,7.9669,-2.8713;-2.8063,6.8898,-3.9478;-4.7046,8.4729,-4.0821; 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:4.022,-1.5479,-.8368;3.2027,-.0328,2.1447;.7959,-2.0246,2.4644;3.7103,-3.1348,2.1859;-2.3718,-.9789,-.165;-1.076,.8302,.0492;-5.1687,4.1304,-1.2132;-5.4585,-1.858,.6221;.7418,-.955,-1.8678;1.3121,-.8435,-.49;-.1272,-1.2555,-.6568;2.2999,-1.8283,.0607;1.0555,-2.1419,-2.7457;.5568,.3225,-2.6472;-1.1917,-.3385,-.2197;2.5047,-1.745,1.5817;-3.5017,-.1863,.169;-3.9066,.7561,-.9413;-4.5815,-1.1413,.4219;-4.3066,2.0412,-.6149;-3.8995,.3301,-2.2639;-4.7248,2.9046,-1.6187;-4.3058,1.2093,-3.2553;-4.7279,2.4943,-2.9453;-5.0208,5.234,-2.0184;-6.0926,6.1114,-2.0856;-3.8325,5.5085,-2.683;-5.971,7.2804,-2.8236;-3.7305,6.6746,-3.4279;-4.7942,7.5642,-3.5023;1.4621,.1798,-.1606;-.3609,-2.307,-.5324;2.0026,-2.8539,-.175;1.9696,-1.9704,-3.3145;1.1714,-3.0716,-2.1893;.2456,-2.2927,-3.4608;1.4483,.5122,-3.2463;-.2897,.2388,-3.3302;.3991,1.1936,-2.0155;-3.3335,.369,1.0979;-4.3006,2.3743,.416;-3.5868,-.6726,-2.5249;-4.3073,.8887,-4.2883;-5.0563,3.1571,-3.735;-7.0102,5.8849,-1.5579;-2.9915,4.8294,-2.6211;-6.806,7.9669,-2.8713;-2.8063,6.8898,-3.9478;-4.7046,8.4729,-4.0821; 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 2625 GEPOL Volume 4350.9283 GEPOL Surface-area 1988.5093 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -11427.12962796 5436.61705457 -16863.74668253 -26703.80707042 9840.06038789 -0.03732309 -22834.80199696 11407.67236900 2.00170563 161.000027842457 161.000027842457 322.000055684915 -389.803147680749 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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149.1097 149.4780 149.9225 150.1054 150.1437 150.3211 150.8135 150.9869 151.2466 151.7406 152.2190 152.4160 152.4822 152.8239 153.3766 154.0749 154.6288 154.8395 154.9298 155.6417 155.8071 155.9564 156.4234 156.6143 157.1498 157.2581 157.3953 157.9057 158.1088 159.0193 159.4185 159.5263 159.7507 159.8949 160.3515 160.7503 161.0049 161.4672 161.9898 162.2076 162.5034 164.1130 164.6327 165.4922 166.7820 167.7931 169.3033 170.2516 171.8285 172.1677 172.6395 172.9175 174.0388 175.6072 177.6879 177.9095 178.9839 180.7686 182.5032 184.9815 186.4565 187.0582 187.3527 188.9882 189.4765 191.9633 192.2953 193.2703 195.3090 196.1913 199.0016 202.0703 204.9937 206.6273 207.0244 209.8051 211.3704 211.8022 212.8680 605.2584 617.8634 621.1003 625.5984 627.4679 631.1126 631.3891 631.8756 632.6590 633.6749 634.4011 635.1659 636.6909 636.7402 637.6524 640.0166 642.1285 643.0341 648.2250 651.0460 657.3612 658.0340 876.1175 1200.6978 1212.9329 1214.7524 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 -0.082970 -0.013557 -0.012382 -0.001847 -0.276936 -0.449716 -0.334901 -0.100097 0.098336 -0.083310 -0.144454 -0.159805 -0.262520 -0.262751 0.392846 0.037148 0.416421 0.026102 -0.217476 -0.240563 -0.236955 0.282913 -0.136790 -0.183019 0.289491 -0.251044 -0.198497 -0.125613 -0.146027 -0.185415 0.116302 0.121572 0.170675 0.097811 0.093346 0.109849 0.102279 0.101504 0.095941 0.146391 0.137306 0.150509 0.163756 0.160008 0.148926 0.161293 0.161355 0.163028 0.161538 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 35.0830 35.0136 35.0124 35.0018 8.2769 8.4497 8.3349 7.1001 5.9017 6.0833 6.1445 6.1598 6.2625 6.2628 5.6072 5.9629 5.5836 5.9739 6.2175 6.2406 6.2370 5.7171 6.1368 6.1830 5.7105 6.2510 6.1985 6.1256 6.1460 6.1854 0.8837 0.8784 0.8293 0.9022 0.9067 0.8902 0.8977 0.8985 0.9041 0.8536 0.8627 0.8495 0.8362 0.8400 0.8511 0.8387 0.8386 0.8370 0.8385 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 -0.0830 -0.0136 -0.0124 -0.0018 -0.2769 -0.4497 -0.3349 -0.1001 0.0983 -0.0833 -0.1445 -0.1598 -0.2625 -0.2628 0.3928 0.0371 0.4164 0.0261 -0.2175 -0.2406 -0.2370 0.2829 -0.1368 -0.1830 0.2895 -0.2510 -0.1985 -0.1256 -0.1460 -0.1854 0.1163 0.1216 0.1707 0.0978 0.0933 0.1098 0.1023 0.1015 0.0959 0.1464 0.1373 0.1505 0.1638 0.1600 0.1489 0.1613 0.1614 0.1630 0.1615 1.1826 1.2217 1.2267 1.2303 2.1238 2.0591 2.0692 3.1110 3.8678 3.7383 3.8605 4.0649 3.8989 3.8980 4.1527 4.3543 3.6985 3.6108 4.0826 4.0891 3.9573 3.7440 3.9087 3.9118 3.6671 4.0085 3.9156 3.8792 3.8836 3.8983 1.0460 1.0242 0.9926 1.0061 1.0036 1.0023 1.0034 1.0013 1.0164 1.0167 1.0179 1.0120 0.9893 0.9943 1.0072 0.9956 0.9881 0.9891 0.9894 1.1826 1.2217 1.2267 1.2303 2.1238 2.0591 2.0692 3.1110 3.8678 3.7383 3.8605 4.0649 3.8989 3.8980 4.1527 4.3543 3.6985 3.6108 4.0826 4.0891 3.9573 3.7440 3.9087 3.9118 3.6671 4.0085 3.9156 3.8792 3.8836 3.8983 1.0460 1.0242 0.9926 1.0061 1.0036 1.0023 1.0034 1.0013 1.0164 1.0167 1.0179 1.0120 0.9893 0.9943 1.0072 0.9956 0.9881 0.9891 0.9894 -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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