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:2.9388,.4677,-1.3889;.5769,1.6361,.8427;.8586,-1.0227,2.4906;3.3729,.7667,2.0142;-1.8497,-2.106,-.2251;-1.2718,-4.1843,.3329;-3.5463,2.5046,-.622;-4.0708,-4.14,-1.7352;.8765,-2.3208,-1.7883;.817,-1.2725,-.723;.4215,-2.6864,-.3841;2.035,-.6804,-.0774;2.1881,-2.9259,-2.2255;-.1263,-2.2083,-2.9109;-.9572,-3.0852,-.0517;1.7341,.1341,1.1934;-3.212,-2.3855,.0107;-4.0021,-1.1001,-.1366;-3.6851,-3.3787,-.964;-3.3547,.1137,-.3094;-5.3895,-1.1584,-.0787;-4.1101,1.2696,-.4685;-6.1263,.007,-.2138;-5.4954,1.2237,-.4221;-2.3301,2.6805,-1.2354;-1.9007,1.907,-2.3068;-1.5571,3.7372,-.7712;-.673,2.1855,-2.8917;-.3436,4.0177,-1.3842;.1094,3.2374,-2.4383;.0044,-.5679,-.8635;1.1488,-3.2786,.161;2.7567,-1.459,.1852;2.6448,-2.3257,-3.0126;2.9076,-3.0261,-1.4132;2.0154,-3.9243,-2.6302;.3078,-1.6315,-3.729;-.3822,-3.1946,-3.3012;-1.0487,-1.7098,-2.6181;-3.3588,-2.8031,1.0129;-2.2761,.1665,-.3252;-5.8969,-2.1041,.0679;-7.2061,-.0325,-.1691;-6.0723,2.1315,-.5418;-2.5042,1.095,-2.6911;-1.9088,4.3402,.0566;-.3336,1.5726,-3.7164;.2541,4.8434,-1.021;1.0656,3.4436,-2.899; 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 6047.7845855668 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 5.411e-06 Time for diagonalization 0.477 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 0.828 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:2.9388,.4677,-1.3889;.5769,1.6361,.8427;.8586,-1.0227,2.4906;3.3729,.7667,2.0142;-1.8497,-2.106,-.2251;-1.2718,-4.1843,.3329;-3.5463,2.5046,-.622;-4.0708,-4.14,-1.7352;.8765,-2.3208,-1.7883;.817,-1.2725,-.723;.4215,-2.6864,-.3841;2.035,-.6804,-.0774;2.1881,-2.9259,-2.2255;-.1263,-2.2083,-2.9109;-.9572,-3.0852,-.0517;1.7341,.1341,1.1934;-3.212,-2.3855,.0107;-4.0021,-1.1001,-.1366;-3.6851,-3.3787,-.964;-3.3547,.1137,-.3094;-5.3895,-1.1584,-.0787;-4.1101,1.2696,-.4685;-6.1263,.007,-.2138;-5.4954,1.2237,-.4221;-2.3301,2.6805,-1.2354;-1.9007,1.907,-2.3068;-1.5571,3.7372,-.7712;-.673,2.1855,-2.8917;-.3436,4.0177,-1.3842;.1094,3.2374,-2.4383;.0044,-.5679,-.8635;1.1488,-3.2786,.161;2.7567,-1.459,.1852;2.6448,-2.3257,-3.0126;2.9076,-3.0261,-1.4132;2.0154,-3.9243,-2.6302;.3078,-1.6315,-3.729;-.3822,-3.1946,-3.3012;-1.0487,-1.7098,-2.6181;-3.3588,-2.8031,1.0129;-2.2761,.1665,-.3252;-5.8969,-2.1041,.0679;-7.2061,-.0325,-.1691;-6.0723,2.1315,-.5418;-2.5042,1.095,-2.6911;-1.9088,4.3402,.0566;-.3336,1.5726,-3.7164;.2541,4.8434,-1.021;1.0656,3.4436,-2.899; 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:2.9388,.4677,-1.3889;.5769,1.6361,.8427;.8586,-1.0227,2.4906;3.3729,.7667,2.0142;-1.8497,-2.106,-.2251;-1.2718,-4.1843,.3329;-3.5463,2.5046,-.622;-4.0708,-4.14,-1.7352;.8765,-2.3208,-1.7883;.817,-1.2725,-.723;.4215,-2.6864,-.3841;2.035,-.6804,-.0774;2.1881,-2.9259,-2.2255;-.1263,-2.2083,-2.9109;-.9572,-3.0852,-.0517;1.7341,.1341,1.1934;-3.212,-2.3855,.0107;-4.0021,-1.1001,-.1366;-3.6851,-3.3787,-.964;-3.3547,.1137,-.3094;-5.3895,-1.1584,-.0787;-4.1101,1.2696,-.4685;-6.1263,.007,-.2138;-5.4954,1.2237,-.4221;-2.3301,2.6805,-1.2354;-1.9007,1.907,-2.3068;-1.5571,3.7372,-.7712;-.673,2.1855,-2.8917;-.3436,4.0177,-1.3842;.1094,3.2374,-2.4383;.0044,-.5679,-.8635;1.1488,-3.2786,.161;2.7567,-1.459,.1852;2.6448,-2.3257,-3.0126;2.9076,-3.0261,-1.4132;2.0154,-3.9243,-2.6302;.3078,-1.6315,-3.729;-.3822,-3.1946,-3.3012;-1.0487,-1.7098,-2.6181;-3.3588,-2.8031,1.0129;-2.2761,.1665,-.3252;-5.8969,-2.1041,.0679;-7.2061,-.0325,-.1691;-6.0723,2.1315,-.5418;-2.5042,1.095,-2.6911;-1.9088,4.3402,.0566;-.3336,1.5726,-3.7164;.2541,4.8434,-1.021;1.0656,3.4436,-2.899; 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 2511 GEPOL Volume 4217.8471 GEPOL Surface-area 1772.2262 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.5s -11427.12636475 6047.78458557 -17474.91095031 -27924.99802617 10450.08707586 -0.03674961 -22834.76274145 11407.63637670 2.00170850 160.999810671328 160.999810671328 321.999621342656 -389.810329114481 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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148.9873 149.3096 150.0576 150.1514 150.2864 150.3991 150.8898 150.9803 151.3052 151.8550 152.1327 152.2528 152.6680 152.8964 153.6076 154.2659 154.7203 154.7436 155.1692 155.2077 155.4568 155.7958 156.2166 156.9573 157.0857 157.2614 157.7737 157.8709 157.9097 158.6188 158.7309 159.2859 159.7141 159.9224 160.2847 160.4944 160.6450 161.1479 161.3319 161.8898 162.7210 162.8235 163.3612 164.5084 166.5832 167.0948 168.9358 169.3006 170.2510 170.9082 172.2797 172.9210 173.4337 174.5585 175.9889 176.9779 177.3679 180.2153 181.0183 181.7451 185.7132 187.2556 187.6154 187.9661 188.1509 188.7652 192.3793 192.8386 193.7067 194.7908 195.8725 198.7907 202.6970 206.7049 207.0082 208.0888 210.8086 211.8421 212.8954 216.6339 606.4034 619.8221 622.2375 625.4444 628.1570 630.7567 631.9888 632.7608 632.9972 634.3043 634.9140 635.7294 636.5209 637.2811 637.7243 640.7380 643.6598 644.4416 648.1451 651.0747 657.3899 658.3590 877.7765 1198.8979 1214.4554 1215.3265 -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 -0.086035 -0.017252 -0.024145 -0.010524 -0.238980 -0.448853 -0.328114 -0.099202 0.145612 -0.056078 -0.189497 -0.142110 -0.271960 -0.276501 0.420921 0.070182 0.357918 0.042929 -0.211540 -0.208903 -0.247330 0.340098 -0.111192 -0.257299 0.332418 -0.215732 -0.298180 -0.129097 -0.122593 -0.155827 0.062938 0.122766 0.168881 0.097879 0.093738 0.109500 0.101336 0.109925 0.083649 0.155905 0.097782 0.149697 0.161679 0.148173 0.164624 0.146625 0.157669 0.156727 0.147372 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 35.0860 35.0173 35.0241 35.0105 8.2390 8.4489 8.3281 7.0992 5.8544 6.0561 6.1895 6.1421 6.2720 6.2765 5.5791 5.9298 5.6421 5.9571 6.2115 6.2089 6.2473 5.6599 6.1112 6.2573 5.6676 6.2157 6.2982 6.1291 6.1226 6.1558 0.9371 0.8772 0.8311 0.9021 0.9063 0.8905 0.8987 0.8901 0.9164 0.8441 0.9022 0.8503 0.8383 0.8518 0.8354 0.8534 0.8423 0.8433 0.8526 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 -0.0860 -0.0173 -0.0241 -0.0105 -0.2390 -0.4489 -0.3281 -0.0992 0.1456 -0.0561 -0.1895 -0.1421 -0.2720 -0.2765 0.4209 0.0702 0.3579 0.0429 -0.2115 -0.2089 -0.2473 0.3401 -0.1112 -0.2573 0.3324 -0.2157 -0.2982 -0.1291 -0.1226 -0.1558 0.0629 0.1228 0.1689 0.0979 0.0937 0.1095 0.1013 0.1099 0.0836 0.1559 0.0978 0.1497 0.1617 0.1482 0.1646 0.1466 0.1577 0.1567 0.1474 1.1777 1.2361 1.2201 1.2264 2.1283 2.0465 2.0909 3.1015 3.8290 3.7102 3.9852 4.0193 3.9075 3.9133 4.1014 4.3210 3.7361 3.7565 3.9915 3.9625 3.9765 3.6736 3.8966 4.0099 3.6015 3.8652 3.9176 3.8328 3.8315 3.8510 1.0365 1.0214 0.9930 1.0050 1.0036 1.0022 1.0034 1.0029 1.0125 1.0068 1.0145 1.0045 0.9884 1.0069 0.9917 1.0108 0.9917 0.9911 0.9944 1.1777 1.2361 1.2201 1.2264 2.1283 2.0465 2.0909 3.1015 3.8290 3.7102 3.9852 4.0193 3.9075 3.9133 4.1014 4.3210 3.7361 3.7565 3.9915 3.9625 3.9765 3.6736 3.8966 4.0099 3.6015 3.8652 3.9176 3.8328 3.8315 3.8510 1.0365 1.0214 0.9930 1.0050 1.0036 1.0022 1.0034 1.0029 1.0125 1.0068 1.0145 1.0045 0.9884 1.0069 0.9917 1.0108 0.9917 0.9911 0.9944 -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 1.0367 1.0674 1.0717 1.1185 1.1447 0.9030 1.8814 0.9662 0.9382 3.0512 0.9158 0.9174 0.9444 0.9403 0.9324 0.8718 0.9828 1.0139 1.0084 0.9873 0.9921 0.9952 0.9877 0.9861 0.9928 0.9940 0.9852 0.9537 0.8713 0.9661 1.3716 1.3649 1.3586 0.9831 1.4447 0.9783 1.3737 1.4242 0.9825 0.9863 1.3400 1.3295 1.3879 0.9799 1.3877 1.0178 1.3888 0.9856 1.3816 1.0006 0.9971 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 -0.037072309 -11427.163437056392 -88.36991 89.10090 0.73099 -25.51595 26.70035 1.18441 -62.26474 62.18309 -0.08165 1.39421 3.54381