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:3.8955,-2.6357,1.3392;2.7516,-2.6421,-1.9219;1.2164,.035,-1.3618;4.3141,-.0986,-.9406;-2.141,-.5352,.7062;-1.6241,-2.5716,-.0522;-3.8518,4.167,.9226;-2.7712,-.3521,-2.5968;.5247,-2.3829,2.3151;1.1299,-2.1925,.9628;-.0834,-1.381,1.349;2.4311,-1.4879,.7191;1.1617,-1.7767,3.5417;-.1566,-3.6998,2.5884;-1.3314,-1.6028,.6029;2.6713,-1.1053,-.7525;-3.3442,-.5569,-.0494;-4.1985,.6078,.3789;-3.0135,-.4539,-1.4767;-3.66,1.888,.4254;-5.5277,.388,.708;-4.459,2.9463,.8299;-6.3177,1.4602,1.0993;-5.7921,2.7396,1.1714;-4.5836,5.3149,.7238;-5.3856,5.4778,-.3981;-4.4423,6.3332,1.6538;-6.0577,6.6777,-.5784;-5.1111,7.5332,1.4541;-5.9233,7.7088,.3428;.928,-3.0126,.2812;.0882,-.3481,1.6301;2.498,-.573,1.3138;1.6335,-.8133,3.3492;.4029,-1.6171,4.3091;1.9146,-2.4474,3.9564;-.9586,-3.5743,3.317;-.5764,-4.159,1.696;.5657,-4.4014,3.0084;-3.8925,-1.4913,.1001;-2.6266,2.0712,.1553;-5.9423,-.6107,.6652;-7.3532,1.2967,1.3653;-6.4178,3.5598,1.498;-5.4854,4.6828,-1.1265;-3.8111,6.1903,2.5216;-6.6852,6.8073,-1.4503;-4.9985,8.3302,2.1772;-6.4467,8.6434,.193; 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 5473.3256649638 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 7.127e-06 Time for diagonalization 0.480 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.340 sec Total time needed 0.831 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:3.8955,-2.6357,1.3392;2.7516,-2.6421,-1.9219;1.2164,.035,-1.3618;4.3141,-.0986,-.9406;-2.141,-.5352,.7062;-1.6241,-2.5716,-.0522;-3.8518,4.167,.9226;-2.7712,-.3521,-2.5968;.5247,-2.3829,2.3151;1.1299,-2.1925,.9628;-.0834,-1.381,1.349;2.4311,-1.4879,.7191;1.1617,-1.7767,3.5417;-.1566,-3.6998,2.5884;-1.3314,-1.6028,.6029;2.6713,-1.1053,-.7525;-3.3442,-.5569,-.0494;-4.1985,.6078,.3789;-3.0135,-.4539,-1.4767;-3.66,1.888,.4254;-5.5277,.388,.708;-4.459,2.9463,.8299;-6.3177,1.4601,1.0993;-5.7921,2.7396,1.1714;-4.5836,5.3149,.7238;-5.3856,5.4778,-.3981;-4.4423,6.3332,1.6538;-6.0577,6.6777,-.5784;-5.1111,7.5332,1.4541;-5.9233,7.7088,.3428;.928,-3.0126,.2812;.0881,-.3481,1.6301;2.498,-.573,1.3138;1.6335,-.8133,3.3492;.4029,-1.6171,4.3091;1.9146,-2.4474,3.9564;-.9586,-3.5743,3.317;-.5764,-4.159,1.696;.5657,-4.4014,3.0084;-3.8925,-1.4913,.1001;-2.6266,2.0712,.1553;-5.9423,-.6107,.6652;-7.3532,1.2967,1.3653;-6.4178,3.5598,1.498;-5.4854,4.6828,-1.1265;-3.8111,6.1903,2.5216;-6.6852,6.8073,-1.4503;-4.9985,8.3302,2.1772;-6.4467,8.6434,.193; 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:3.8955,-2.6357,1.3392;2.7516,-2.6421,-1.9219;1.2164,.035,-1.3618;4.3141,-.0986,-.9406;-2.141,-.5352,.7062;-1.6241,-2.5716,-.0522;-3.8518,4.167,.9226;-2.7712,-.3521,-2.5968;.5247,-2.3829,2.3151;1.1299,-2.1925,.9628;-.0834,-1.381,1.349;2.4311,-1.4879,.7191;1.1617,-1.7767,3.5417;-.1566,-3.6998,2.5884;-1.3314,-1.6028,.6029;2.6713,-1.1053,-.7525;-3.3442,-.5569,-.0494;-4.1985,.6078,.3789;-3.0135,-.4539,-1.4767;-3.66,1.888,.4254;-5.5277,.388,.708;-4.459,2.9463,.8299;-6.3177,1.4602,1.0993;-5.7921,2.7396,1.1714;-4.5836,5.3149,.7238;-5.3856,5.4778,-.3981;-4.4423,6.3332,1.6538;-6.0577,6.6777,-.5784;-5.1111,7.5332,1.4541;-5.9233,7.7088,.3428;.928,-3.0126,.2812;.0882,-.3481,1.6301;2.498,-.573,1.3138;1.6335,-.8133,3.3492;.4029,-1.6171,4.3091;1.9146,-2.4474,3.9564;-.9586,-3.5743,3.317;-.5764,-4.159,1.696;.5657,-4.4014,3.0084;-3.8925,-1.4913,.1001;-2.6266,2.0712,.1553;-5.9423,-.6107,.6652;-7.3532,1.2967,1.3653;-6.4178,3.5598,1.498;-5.4854,4.6828,-1.1265;-3.8111,6.1903,2.5216;-6.6852,6.8073,-1.4503;-4.9985,8.3302,2.1772;-6.4467,8.6434,.193; 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 2628 GEPOL Volume 4335.3029 GEPOL Surface-area 1949.0502 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -11427.13054940 5473.32566496 -16900.45621436 -26778.57594135 9878.11972699 -0.03849703 -22834.78364011 11407.65309071 2.00170740 160.999955191665 160.999955191665 321.999910383331 -389.799031584274 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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149.0123 149.2424 149.7403 149.8751 150.1692 150.3751 150.7349 150.8941 151.1313 151.6413 151.9925 152.3300 152.4487 152.6781 153.7605 153.9272 154.5365 154.8401 155.0272 155.5024 155.8942 156.1521 156.3538 156.7335 156.9061 157.2156 157.2847 158.0035 158.3502 158.8793 159.1931 159.5119 159.6015 159.8372 160.2600 160.4806 161.2650 161.5224 161.9155 162.0201 162.7587 164.1643 164.5308 166.1207 166.9549 168.1891 169.2302 170.0105 171.2982 172.2619 172.5242 172.8345 173.9159 175.7496 177.4027 177.8577 178.3167 180.7081 182.2029 184.9805 186.4834 186.8255 187.2029 188.8146 189.6801 191.8284 192.2673 193.4691 195.5885 196.0227 198.8725 201.7256 205.2601 206.4229 206.9379 209.8178 211.5943 212.5060 213.1024 605.2613 618.0572 619.8610 625.3569 627.5073 630.9166 631.2362 631.6700 632.4166 633.7242 634.2731 635.1738 636.6363 636.8061 637.3860 640.0022 642.6199 643.3440 647.8731 651.0137 657.2622 658.0073 877.6568 1200.1771 1212.2271 1214.7367 -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 -0.082548 -0.013094 -0.016274 -0.002459 -0.274852 -0.451040 -0.336671 -0.096210 0.098134 -0.100532 -0.134743 -0.149205 -0.260168 -0.260822 0.390583 0.043156 0.448532 -0.002178 -0.240059 -0.227886 -0.183075 0.234230 -0.146207 -0.169364 0.263401 -0.181421 -0.234837 -0.149974 -0.132084 -0.177505 0.117254 0.122151 0.169471 0.093265 0.109246 0.098234 0.105227 0.093044 0.099228 0.130038 0.137786 0.150509 0.163589 0.159629 0.161595 0.148761 0.162730 0.161522 0.161893 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 35.0825 35.0131 35.0163 35.0025 8.2749 8.4510 8.3367 7.0962 5.9019 6.1005 6.1347 6.1492 6.2602 6.2608 5.6094 5.9568 5.5515 6.0022 6.2401 6.2279 6.1831 5.7658 6.1462 6.1694 5.7366 6.1814 6.2348 6.1500 6.1321 6.1775 0.8827 0.8778 0.8305 0.9067 0.8908 0.9018 0.8948 0.9070 0.9008 0.8700 0.8622 0.8495 0.8364 0.8404 0.8384 0.8512 0.8373 0.8385 0.8381 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 -0.0825 -0.0131 -0.0163 -0.0025 -0.2749 -0.4510 -0.3367 -0.0962 0.0981 -0.1005 -0.1347 -0.1492 -0.2602 -0.2608 0.3906 0.0432 0.4485 -0.0022 -0.2401 -0.2279 -0.1831 0.2342 -0.1462 -0.1694 0.2634 -0.1814 -0.2348 -0.1500 -0.1321 -0.1775 0.1173 0.1222 0.1695 0.0933 0.1092 0.0982 0.1052 0.0930 0.0992 0.1300 0.1378 0.1505 0.1636 0.1596 0.1616 0.1488 0.1627 0.1615 0.1619 1.1817 1.2219 1.2299 1.2302 2.1568 2.0508 2.0623 3.1053 3.8715 3.7357 3.8901 4.0553 3.9021 3.8997 4.1555 4.3471 3.6928 3.7442 4.0284 4.0755 3.9447 3.8039 3.9151 3.8950 3.6853 3.9142 4.0026 3.8843 3.8808 3.8905 1.0466 1.0213 0.9929 1.0034 1.0027 1.0057 0.9999 1.0167 1.0022 1.0225 1.0269 1.0010 0.9904 0.9946 0.9945 1.0064 0.9892 0.9882 0.9890 1.1817 1.2219 1.2299 1.2302 2.1568 2.0508 2.0623 3.1053 3.8715 3.7357 3.8901 4.0553 3.9021 3.8997 4.1555 4.3471 3.6928 3.7442 4.0284 4.0755 3.9447 3.8039 3.9151 3.8950 3.6853 3.9142 4.0026 3.8843 3.8808 3.8905 1.0466 1.0213 0.9929 1.0034 1.0027 1.0057 0.9999 1.0167 1.0022 1.0225 1.0269 1.0010 0.9904 0.9946 0.9945 1.0064 0.9892 0.9882 0.9890 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 1.0492 1.0928 1.0777 1.1203 1.1491 0.8773 1.8905 0.9612 0.9010 3.0460 0.9544 0.8773 0.9478 0.9475 0.9205 0.8913 0.9689 1.0166 1.0140 0.9809 0.9954 0.9863 0.9868 0.9940 0.9917 0.9847 0.9871 0.9117 0.8939 0.9733 1.3958 1.3658 1.4478 0.9647 1.4328 0.9835 1.3434 1.4228 0.9769 0.9655 1.3575 1.3916 1.4171 0.9722 1.4229 0.9846 1.4063 0.9769 1.4056 0.9783 0.9815 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 -0.028597633 -11427.159147030832 -156.67743 154.93142 -1.74601 66.80812 -65.77516 1.03296 53.93940 -50.85399 3.08541 3.69260 9.38584