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:3.564,-1.522,-1.3873;3.1277,1.1641,.7254;1.3691,-.6312,2.6082;4.3042,-1.4795,1.9616;-2.5626,-1.2574,.6876;-1.5561,.5783,-.1022;-5.4789,2.6621,-2.4428;-5.2662,-2.0094,2.4116;.0864,-1.7968,-1.5181;.9155,-.9781,-.5769;-.405,-1.5247,-.1057;2.1961,-1.4828,.0208;.4276,-3.2361,-1.8185;-.5333,-1.0813,-2.6928;-1.525,-.6005,.1454;2.7186,-.66,1.2102;-3.7622,-.5128,.8867;-4.46,-.2143,-.4183;-4.5929,-1.3615,1.7413;-4.6586,1.106,-.7906;-4.8567,-1.2553,-1.2504;-5.2381,1.3835,-2.0218;-5.4565,-.9616,-2.4643;-5.6404,.3551,-2.8609;-4.5748,3.6636,-2.1862;-5.0998,4.927,-1.9538;-3.2001,3.4591,-2.216;-4.2407,5.9969,-1.7494;-2.3543,4.5374,-1.9958;-2.8656,5.8071,-1.7621;.9164,.0823,-.8088;-.3857,-2.3956,.5404;2.088,-2.5144,.3668;1.1392,-3.3016,-2.6419;.8431,-3.7707,-.9649;-.4754,-3.7685,-2.1211;-.7219,-.0264,-2.5035;.1375,-1.1425,-3.551;-1.4769,-1.551,-2.9753;-3.5649,.4122,1.4381;-4.3527,1.9052,-.127;-4.7036,-2.2866,-.9571;-5.7743,-1.7633,-3.1169;-6.096,.5838,-3.8158;-6.1727,5.0706,-1.9393;-2.7831,2.4786,-2.4092;-4.6528,6.9815,-1.5716;-1.284,4.3787,-2.0145;-2.1978,6.6413,-1.5944; 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 5577.0620834775 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 6.791e-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 0.349 sec Total time needed 0.832 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:3.564,-1.522,-1.3873;3.1277,1.1641,.7254;1.3691,-.6312,2.6082;4.3042,-1.4795,1.9616;-2.5626,-1.2574,.6876;-1.5561,.5783,-.1022;-5.4789,2.6621,-2.4428;-5.2662,-2.0094,2.4116;.0864,-1.7968,-1.5181;.9155,-.9781,-.5769;-.405,-1.5247,-.1057;2.1961,-1.4828,.0208;.4276,-3.2361,-1.8185;-.5333,-1.0813,-2.6928;-1.525,-.6005,.1454;2.7186,-.66,1.2102;-3.7622,-.5128,.8867;-4.46,-.2143,-.4183;-4.5929,-1.3615,1.7413;-4.6586,1.106,-.7906;-4.8567,-1.2553,-1.2504;-5.2381,1.3835,-2.0218;-5.4565,-.9616,-2.4643;-5.6404,.3551,-2.8609;-4.5748,3.6636,-2.1862;-5.0998,4.927,-1.9538;-3.2001,3.4591,-2.216;-4.2407,5.9969,-1.7494;-2.3543,4.5374,-1.9958;-2.8656,5.8071,-1.7621;.9164,.0823,-.8088;-.3857,-2.3956,.5404;2.088,-2.5144,.3668;1.1392,-3.3016,-2.6419;.8431,-3.7707,-.9649;-.4754,-3.7685,-2.1211;-.7219,-.0264,-2.5035;.1375,-1.1425,-3.551;-1.4769,-1.551,-2.9753;-3.5649,.4122,1.4381;-4.3527,1.9052,-.127;-4.7036,-2.2866,-.9571;-5.7743,-1.7633,-3.1169;-6.096,.5838,-3.8158;-6.1727,5.0706,-1.9393;-2.7831,2.4786,-2.4092;-4.6528,6.9815,-1.5716;-1.284,4.3787,-2.0145;-2.1978,6.6413,-1.5944; 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:3.564,-1.522,-1.3873;3.1277,1.1641,.7254;1.3691,-.6312,2.6082;4.3042,-1.4795,1.9616;-2.5626,-1.2574,.6876;-1.5561,.5783,-.1022;-5.4789,2.6621,-2.4428;-5.2662,-2.0094,2.4116;.0864,-1.7968,-1.5181;.9155,-.9781,-.5769;-.405,-1.5247,-.1057;2.1961,-1.4828,.0208;.4276,-3.2361,-1.8185;-.5333,-1.0813,-2.6928;-1.525,-.6005,.1454;2.7186,-.66,1.2102;-3.7622,-.5128,.8867;-4.46,-.2143,-.4183;-4.5929,-1.3615,1.7413;-4.6586,1.106,-.7906;-4.8567,-1.2553,-1.2504;-5.2381,1.3835,-2.0218;-5.4565,-.9616,-2.4643;-5.6404,.3551,-2.8609;-4.5748,3.6636,-2.1862;-5.0998,4.927,-1.9538;-3.2001,3.4591,-2.216;-4.2407,5.9969,-1.7494;-2.3543,4.5374,-1.9958;-2.8656,5.8071,-1.7621;.9164,.0823,-.8088;-.3857,-2.3956,.5404;2.088,-2.5144,.3668;1.1392,-3.3016,-2.6419;.8431,-3.7707,-.9649;-.4754,-3.7685,-2.1211;-.7219,-.0264,-2.5035;.1375,-1.1425,-3.551;-1.4769,-1.551,-2.9753;-3.5649,.4122,1.4381;-4.3527,1.9052,-.127;-4.7036,-2.2866,-.9571;-5.7743,-1.7633,-3.1169;-6.096,.5838,-3.8158;-6.1727,5.0706,-1.9393;-2.7831,2.4786,-2.4092;-4.6528,6.9815,-1.5716;-1.284,4.3787,-2.0145;-2.1978,6.6413,-1.5944; 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 2642 GEPOL Volume 4346.1528 GEPOL Surface-area 1996.0626 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -11427.12941290 5577.06208348 -17004.19149638 -26984.56220866 9980.37071228 -0.03594989 -22834.78009884 11407.65068594 2.00170751 160.999988154062 160.999988154062 321.999976308123 -389.798135923189 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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149.2536 149.5370 149.7435 150.1236 150.1435 150.4709 150.7533 150.9602 151.2613 151.7890 152.1966 152.3770 152.5528 152.7626 153.3774 154.1099 154.5717 154.8561 155.0014 155.7245 155.8639 156.0309 156.3819 156.5665 156.9660 157.1361 157.3419 157.7342 158.1045 158.9695 159.0897 159.7645 159.9342 160.1574 160.2961 160.5580 160.8618 161.8227 162.2779 162.5366 162.5835 163.4391 164.3162 165.2222 166.8928 167.9422 169.3855 170.3837 171.3022 172.2821 172.6839 172.8623 174.3433 175.3674 177.7647 177.8457 178.7233 180.5163 182.4649 185.3474 186.4363 186.7866 187.4745 189.0864 189.4095 192.1107 192.1816 193.3507 195.0302 196.8053 199.0230 202.1488 204.9354 206.4474 206.9041 209.8183 211.3196 211.7448 212.8468 605.2185 618.0141 620.9255 625.7405 627.4484 630.4760 631.4253 631.9265 632.4306 634.0752 634.2246 635.1588 636.6733 636.7386 637.7168 639.8458 642.7396 643.4499 648.3525 651.0986 657.2366 658.0086 876.3068 1200.8990 1213.2083 1214.7674 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 -0.083914 -0.013674 -0.012659 -0.003006 -0.266565 -0.452791 -0.337227 -0.100086 0.099330 -0.089447 -0.154420 -0.156042 -0.267739 -0.252180 0.403648 0.036404 0.415836 0.026788 -0.218647 -0.207182 -0.242233 0.290723 -0.121279 -0.229616 0.298765 -0.256169 -0.196821 -0.123035 -0.154421 -0.188541 0.118351 0.123158 0.169597 0.098504 0.094638 0.110033 0.086924 0.102591 0.102951 0.141762 0.150832 0.148389 0.163341 0.151347 0.148220 0.162163 0.161563 0.160822 0.161009 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 35.0839 35.0137 35.0127 35.0030 8.2666 8.4528 8.3372 7.1001 5.9007 6.0894 6.1544 6.1560 6.2677 6.2522 5.5964 5.9636 5.5842 5.9732 6.2186 6.2072 6.2422 5.7093 6.1213 6.2296 5.7012 6.2562 6.1968 6.1230 6.1544 6.1885 0.8816 0.8768 0.8304 0.9015 0.9054 0.8900 0.9131 0.8974 0.8970 0.8582 0.8492 0.8516 0.8367 0.8487 0.8518 0.8378 0.8384 0.8392 0.8390 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 -0.0839 -0.0137 -0.0127 -0.0030 -0.2666 -0.4528 -0.3372 -0.1001 0.0993 -0.0894 -0.1544 -0.1560 -0.2677 -0.2522 0.4036 0.0364 0.4158 0.0268 -0.2186 -0.2072 -0.2422 0.2907 -0.1213 -0.2296 0.2988 -0.2562 -0.1968 -0.1230 -0.1544 -0.1885 0.1184 0.1232 0.1696 0.0985 0.0946 0.1100 0.0869 0.1026 0.1030 0.1418 0.1508 0.1484 0.1633 0.1513 0.1482 0.1622 0.1616 0.1608 0.1610 1.1808 1.2216 1.2248 1.2291 2.1397 2.0548 2.0751 3.1101 3.8753 3.7437 3.8613 4.0576 3.8963 3.9010 4.1631 4.3543 3.7209 3.5553 4.0782 3.9388 3.9730 3.7119 3.8969 4.0195 3.6757 4.0029 3.8952 3.8784 3.8973 3.9029 1.0418 1.0229 0.9932 1.0055 1.0035 1.0021 1.0150 1.0043 1.0007 1.0153 1.0065 1.0100 0.9879 1.0040 1.0078 0.9915 0.9877 0.9904 0.9892 1.1808 1.2216 1.2248 1.2291 2.1397 2.0548 2.0751 3.1101 3.8753 3.7437 3.8613 4.0576 3.8963 3.9010 4.1631 4.3543 3.7209 3.5553 4.0782 3.9388 3.9730 3.7119 3.8969 4.0195 3.6757 4.0029 3.8952 3.8784 3.8973 3.9029 1.0418 1.0229 0.9932 1.0055 1.0035 1.0021 1.0150 1.0043 1.0007 1.0153 1.0065 1.0100 0.9879 1.0040 1.0078 0.9915 0.9877 0.9904 0.9892 -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 1.0487 1.0939 1.0884 1.1209 1.1679 0.8636 1.9074 0.9492 0.9306 3.0570 0.9600 0.8591 0.9449 0.9453 0.9442 0.8900 0.9623 0.9985 1.0172 0.9795 0.9950 0.9942 0.9873 0.9861 0.9845 0.9885 0.9941 0.8898 0.9318 0.9830 1.3404 1.3399 1.3714 0.9680 1.4431 0.9881 1.3934 1.4212 0.9813 0.9821 1.3767 1.3499 1.4328 0.9865 1.4169 0.9629 1.4021 0.9787 1.4157 0.9783 0.9839 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 -0.030456120 -11427.159869022267 -151.04799 151.49885 0.45086 28.56338 -28.95316 -0.38978 -65.38156 63.98651 -1.39506 1.51703 3.85599