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:3.6973,-1.1096,-.8035;1.004,1.088,-1.1672;.1505,.4167,1.7731;3.0052,1.5548,1.2151;-1.619,-2.4457,-.5391;-1.977,-3.2961,1.492;-3.2443,2.2572,.8202;-3.309,-1.9705,-3.3266;1.2929,-3.5297,.0385;1.1438,-2.048,-.103;.2479,-2.7895,.8554;2.1531,-1.0639,.4076;2.43,-4.1195,.8368;.8957,-4.3813,-1.1409;-1.2107,-2.8851,.6564;1.633,.3799,.5141;-3.0218,-2.4027,-.7653;-3.6929,-1.2936,.0107;-3.1623,-2.1637,-2.2024;-3.1286,-.0228,.0033;-4.8566,-1.5554,.7154;-3.7497,.9952,.7117;-5.4689,-.525,1.4156;-4.9236,.7468,1.4164;-2.4341,2.8134,-.1397;-2.6528,2.6438,-1.5004;-1.4184,3.641,.3186;-1.8266,3.3003,-2.4027;-.6155,4.3059,-.5945;-.8102,4.1344,-1.9579;.6787,-1.7513,-1.0363;.4948,-2.7309,1.9096;2.5343,-1.3534,1.3904;2.6952,-3.5272,1.7124;2.1532,-5.1129,1.1928;3.321,-4.2274,.2175;.5541,-5.3629,-.8092;.1109,-3.9353,-1.7483;1.762,-4.5324,-1.7866;-3.4935,-3.3647,-.5404;-2.2168,.1632,-.5501;-5.2804,-2.5511,.7188;-6.378,-.7148,1.9701;-5.3984,1.5487,1.9671;-3.4568,2.0169,-1.8642;-1.2649,3.7675,1.3825;-1.9933,3.165,-3.4633;.1743,4.9517,-.2344;-.1755,4.6466,-2.6686; 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 6098.2247495363 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 5.880e-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 0.449 sec Total time needed 0.941 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:3.6973,-1.1096,-.8035;1.004,1.088,-1.1672;.1505,.4167,1.7731;3.0052,1.5548,1.2151;-1.619,-2.4457,-.5391;-1.977,-3.2961,1.492;-3.2443,2.2572,.8202;-3.309,-1.9705,-3.3265;1.2929,-3.5297,.0385;1.1438,-2.048,-.103;.2479,-2.7895,.8554;2.1531,-1.0639,.4076;2.43,-4.1195,.8368;.8957,-4.3813,-1.1409;-1.2107,-2.8851,.6564;1.633,.3799,.5141;-3.0218,-2.4027,-.7653;-3.6929,-1.2936,.0107;-3.1623,-2.1637,-2.2024;-3.1286,-.0228,.0033;-4.8566,-1.5554,.7154;-3.7497,.9952,.7117;-5.4689,-.525,1.4156;-4.9236,.7468,1.4164;-2.4341,2.8134,-.1397;-2.6528,2.6438,-1.5004;-1.4184,3.641,.3186;-1.8266,3.3003,-2.4027;-.6155,4.3059,-.5945;-.8102,4.1344,-1.9579;.6787,-1.7513,-1.0363;.4948,-2.7308,1.9096;2.5343,-1.3534,1.3905;2.6952,-3.5272,1.7124;2.1532,-5.1129,1.1928;3.321,-4.2274,.2175;.5541,-5.3629,-.8092;.1109,-3.9353,-1.7483;1.762,-4.5324,-1.7866;-3.4935,-3.3647,-.5404;-2.2168,.1632,-.5501;-5.2804,-2.5511,.7188;-6.378,-.7148,1.9701;-5.3984,1.5487,1.9671;-3.4568,2.0169,-1.8642;-1.2649,3.7675,1.3825;-1.9933,3.165,-3.4633;.1743,4.9517,-.2344;-.1755,4.6466,-2.6686; 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:3.6973,-1.1096,-.8035;1.004,1.088,-1.1672;.1505,.4167,1.7731;3.0052,1.5548,1.2151;-1.619,-2.4457,-.5391;-1.977,-3.2961,1.492;-3.2443,2.2572,.8202;-3.309,-1.9705,-3.3266;1.2929,-3.5297,.0385;1.1438,-2.048,-.103;.2479,-2.7895,.8554;2.1531,-1.0639,.4076;2.43,-4.1195,.8368;.8957,-4.3813,-1.1409;-1.2107,-2.8851,.6564;1.633,.3799,.5141;-3.0218,-2.4027,-.7653;-3.6929,-1.2936,.0107;-3.1623,-2.1637,-2.2024;-3.1286,-.0228,.0033;-4.8566,-1.5554,.7154;-3.7497,.9952,.7117;-5.4689,-.525,1.4156;-4.9236,.7468,1.4164;-2.4341,2.8134,-.1397;-2.6528,2.6438,-1.5004;-1.4184,3.641,.3186;-1.8266,3.3003,-2.4027;-.6155,4.3059,-.5945;-.8102,4.1344,-1.9579;.6787,-1.7513,-1.0363;.4948,-2.7309,1.9096;2.5343,-1.3534,1.3904;2.6952,-3.5272,1.7124;2.1532,-5.1129,1.1928;3.321,-4.2274,.2175;.5541,-5.3629,-.8092;.1109,-3.9353,-1.7483;1.762,-4.5324,-1.7866;-3.4935,-3.3647,-.5404;-2.2168,.1632,-.5501;-5.2804,-2.5511,.7188;-6.378,-.7148,1.9701;-5.3984,1.5487,1.9671;-3.4568,2.0169,-1.8642;-1.2649,3.7675,1.3825;-1.9933,3.165,-3.4633;.1743,4.9517,-.2344;-.1755,4.6466,-2.6686; 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 2484 GEPOL Volume 4214.7807 GEPOL Surface-area 1752.3571 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -11427.12711181 6098.22474954 -17525.35186135 -28027.59103918 10502.23917783 -0.03531069 -22834.77550155 11407.64838973 2.00170751 160.999882700398 160.999882700398 321.999765400795 -389.809585510541 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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148.8026 149.1871 149.5769 149.9213 150.3840 150.4921 150.6118 150.8194 151.1082 151.6468 152.1200 152.3345 152.3867 152.5727 153.1393 153.8707 154.0216 154.6733 154.9113 155.2130 155.5555 155.7357 156.0810 156.2237 156.9922 157.0255 157.4487 157.5433 157.7930 158.3010 158.8321 159.1883 159.6113 159.9498 160.3936 160.4759 161.0203 161.3778 161.6291 161.8824 162.2604 162.7437 163.1119 164.6208 166.2701 166.8595 168.1746 169.5560 170.1999 171.6560 172.2744 172.7506 173.0618 174.5854 175.7306 177.4414 177.9667 179.0949 181.1182 181.9481 185.5410 186.9144 187.4950 187.6690 187.9983 188.9425 192.3133 193.0595 193.3593 194.7791 196.3350 198.4700 202.6835 206.2202 207.0451 207.5386 210.7020 212.1223 213.7254 214.8715 605.6953 620.4841 621.3783 625.4610 627.3562 630.8275 631.9122 632.3160 632.5640 634.2960 634.5671 635.4502 636.8834 637.1798 637.6360 640.4936 643.0672 644.1410 647.9361 651.0701 657.4789 658.2671 877.1151 1198.9905 1213.1131 1215.6815 -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 -0.087660 -0.017591 -0.021375 -0.008236 -0.264974 -0.447587 -0.327133 -0.098760 0.100819 -0.099935 -0.146315 -0.135525 -0.270633 -0.260079 0.395450 0.060680 0.390226 0.034354 -0.218741 -0.281753 -0.226769 0.363819 -0.094715 -0.265068 0.339990 -0.219234 -0.281604 -0.133100 -0.079830 -0.207768 0.125576 0.124172 0.170410 0.094801 0.108607 0.097809 0.104541 0.094353 0.098267 0.148829 0.115958 0.148538 0.162318 0.148254 0.159901 0.139102 0.159600 0.152582 0.155428 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 35.0877 35.0176 35.0214 35.0082 8.2650 8.4476 8.3271 7.0988 5.8992 6.0999 6.1463 6.1355 6.2706 6.2601 5.6046 5.9393 5.6098 5.9656 6.2187 6.2818 6.2268 5.6362 6.0947 6.2651 5.6600 6.2192 6.2816 6.1331 6.0798 6.2078 0.8744 0.8758 0.8296 0.9052 0.8914 0.9022 0.8955 0.9056 0.9017 0.8512 0.8840 0.8515 0.8377 0.8517 0.8401 0.8609 0.8404 0.8474 0.8446 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 -0.0877 -0.0176 -0.0214 -0.0082 -0.2650 -0.4476 -0.3271 -0.0988 0.1008 -0.0999 -0.1463 -0.1355 -0.2706 -0.2601 0.3954 0.0607 0.3902 0.0344 -0.2187 -0.2818 -0.2268 0.3638 -0.0947 -0.2651 0.3400 -0.2192 -0.2816 -0.1331 -0.0798 -0.2078 0.1256 0.1242 0.1704 0.0948 0.1086 0.0978 0.1045 0.0944 0.0983 0.1488 0.1160 0.1485 0.1623 0.1483 0.1599 0.1391 0.1596 0.1526 0.1554 1.1793 1.2231 1.2174 1.2277 2.1275 2.0565 2.0801 3.1037 3.8722 3.7128 3.9127 4.0186 3.9086 3.9065 4.1459 4.2968 3.7336 3.6369 4.0772 3.9705 3.9836 3.6203 3.8718 4.0155 3.6007 3.8932 3.9767 3.8472 3.8189 3.8814 1.0326 1.0200 0.9944 1.0039 1.0026 1.0054 1.0008 1.0122 1.0024 1.0139 1.0300 1.0025 0.9875 1.0066 0.9970 1.0144 0.9900 0.9906 0.9923 1.1793 1.2231 1.2174 1.2277 2.1275 2.0565 2.0801 3.1037 3.8722 3.7128 3.9127 4.0186 3.9086 3.9065 4.1459 4.2968 3.7336 3.6369 4.0772 3.9705 3.9836 3.6203 3.8718 4.0155 3.6007 3.8932 3.9767 3.8472 3.8189 3.8814 1.0326 1.0200 0.9944 1.0039 1.0026 1.0054 1.0008 1.0122 1.0024 1.0139 1.0300 1.0025 0.9875 1.0066 0.9970 1.0144 0.9900 0.9906 0.9923 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 1.0372 1.0705 1.0597 1.1190 1.1518 0.8726 1.8993 0.9803 0.9294 3.0466 0.9313 0.9080 0.9497 0.9505 0.9075 0.8785 0.9739 1.0084 1.0029 0.9786 0.9970 0.9872 0.9884 0.9927 0.9949 0.9826 0.9871 0.8795 0.9467 0.9768 1.3550 1.3753 1.3437 0.9759 1.4161 0.9859 1.3591 1.4395 0.9819 0.9873 1.3396 1.3441 1.4022 0.9793 1.4164 0.9985 1.3958 0.9844 1.3761 0.9915 0.9962 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 -0.036961187 -11427.164072999130 -85.62650 86.14579 0.51929 -36.38136 35.51346 -0.86789 -10.79139 11.69016 0.89876 1.35302 3.43911