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:3.2911,.0969,-1.145;.6054,1.5551,.4596;.5225,-.8751,2.4612;3.1275,.8355,2.2061;-1.7161,-2.1189,-.4196;-1.3737,-4.2781,.0507;-3.4577,2.637,-.4861;-3.8355,-3.142,-2.8222;1.2534,-2.713,-1.5485;1.0339,-1.523,-.6633;.5068,-2.8646,-.2374;2.1344,-.8681,.1168;2.5973,-3.3949,-1.6239;.4943,-2.7423,-2.8522;-.9349,-3.1798,-.1818;1.6393,.1023,1.2031;-3.1171,-2.3076,-.4468;-3.815,-1.0017,-.1463;-3.504,-2.783,-1.7806;-3.2416,.2158,-.497;-5.0618,-1.0569,.4585;-3.9419,1.3863,-.2336;-5.7464,.1221,.7143;-5.195,1.3427,.3687;-2.4185,2.8597,-1.3559;-2.3859,2.3096,-2.6304;-1.4296,3.7381,-.9341;-1.3327,2.6294,-3.476;-.3889,4.0581,-1.7961;-.3315,3.4988,-3.0648;.2982,-.8285,-1.0529;1.0656,-3.4056,.519;2.7728,-1.6119,.6013;3.2273,-2.9244,-2.3793;3.1369,-3.3849,-.6769;2.4646,-4.4396,-1.9094;1.0827,-2.2593,-3.6336;.3086,-3.7709,-3.1658;-.4648,-2.2271,-2.802;-3.4331,-3.0632,.2781;-2.2667,.2473,-.9643;-5.4937,-2.0113,.7314;-6.7168,.0905,1.1908;-5.7241,2.2644,.5741;-3.1694,1.6434,-2.9686;-1.4867,4.182,.0522;-1.3045,2.1991,-4.4684;.3797,4.7457,-1.4688;.483,3.7447,-3.7328; 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 5997.0666496685 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 5.831e-06 Time for diagonalization 0.473 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.329 sec Total time needed 0.813 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:3.2911,.0969,-1.145;.6054,1.5551,.4596;.5225,-.8751,2.4612;3.1275,.8355,2.2061;-1.7161,-2.1189,-.4196;-1.3737,-4.2781,.0507;-3.4576,2.637,-.4861;-3.8355,-3.142,-2.8222;1.2534,-2.713,-1.5485;1.0339,-1.523,-.6633;.5068,-2.8646,-.2374;2.1344,-.8681,.1168;2.5973,-3.3949,-1.6239;.4943,-2.7423,-2.8522;-.9349,-3.1798,-.1818;1.6393,.1023,1.2031;-3.1171,-2.3076,-.4468;-3.815,-1.0017,-.1463;-3.504,-2.783,-1.7806;-3.2415,.2158,-.497;-5.0618,-1.0569,.4585;-3.9419,1.3863,-.2336;-5.7464,.1221,.7143;-5.195,1.3427,.3687;-2.4185,2.8597,-1.3559;-2.3859,2.3096,-2.6304;-1.4296,3.7381,-.9341;-1.3327,2.6294,-3.476;-.3889,4.0581,-1.7961;-.3315,3.4988,-3.0648;.2982,-.8285,-1.0529;1.0656,-3.4056,.519;2.7728,-1.6119,.6013;3.2273,-2.9244,-2.3793;3.1369,-3.3849,-.6769;2.4646,-4.4396,-1.9094;1.0827,-2.2593,-3.6336;.3086,-3.7709,-3.1658;-.4648,-2.2271,-2.802;-3.4331,-3.0632,.2781;-2.2667,.2473,-.9643;-5.4937,-2.0113,.7314;-6.7168,.0905,1.1908;-5.7241,2.2644,.5741;-3.1694,1.6434,-2.9686;-1.4867,4.182,.0522;-1.3045,2.1991,-4.4684;.3797,4.7457,-1.4688;.483,3.7447,-3.7328; 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:3.2911,.0969,-1.145;.6054,1.5551,.4596;.5225,-.8751,2.4612;3.1275,.8355,2.2061;-1.7161,-2.1189,-.4196;-1.3737,-4.2781,.0507;-3.4577,2.637,-.4861;-3.8355,-3.142,-2.8222;1.2534,-2.713,-1.5485;1.0339,-1.523,-.6633;.5068,-2.8646,-.2374;2.1344,-.8681,.1168;2.5973,-3.3949,-1.6239;.4943,-2.7423,-2.8522;-.9349,-3.1798,-.1818;1.6393,.1023,1.2031;-3.1171,-2.3076,-.4468;-3.815,-1.0017,-.1463;-3.504,-2.783,-1.7806;-3.2416,.2158,-.497;-5.0618,-1.0569,.4585;-3.9419,1.3863,-.2336;-5.7464,.1221,.7143;-5.195,1.3427,.3687;-2.4185,2.8597,-1.3559;-2.3859,2.3096,-2.6304;-1.4296,3.7381,-.9341;-1.3327,2.6294,-3.476;-.3889,4.0581,-1.7961;-.3315,3.4988,-3.0648;.2982,-.8285,-1.0529;1.0656,-3.4056,.519;2.7728,-1.6119,.6013;3.2273,-2.9244,-2.3793;3.1369,-3.3849,-.6769;2.4646,-4.4396,-1.9094;1.0827,-2.2593,-3.6336;.3086,-3.7709,-3.1658;-.4648,-2.2271,-2.802;-3.4331,-3.0632,.2781;-2.2667,.2473,-.9643;-5.4937,-2.0113,.7314;-6.7168,.0905,1.1908;-5.7241,2.2644,.5741;-3.1694,1.6434,-2.9686;-1.4867,4.182,.0522;-1.3045,2.1991,-4.4684;.3797,4.7457,-1.4688;.483,3.7447,-3.7328; 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 2555 GEPOL Volume 4261.7480 GEPOL Surface-area 1829.9562 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -11427.12768301 5997.06664967 -17424.19433268 -27824.29654185 10400.10220917 -0.03635481 -22834.75073518 11407.62305217 2.00170979 160.999914364073 160.999914364073 321.999828728145 -389.802302964733 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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149.1078 149.8337 149.9152 150.2003 150.4317 150.6469 150.8315 151.1676 151.4192 152.0166 152.1506 152.2780 152.3695 152.8318 154.2621 154.3914 154.6075 154.8716 155.0081 155.5652 155.7175 156.0271 156.3623 156.9974 157.0253 157.4723 157.7556 158.0429 158.0825 158.7454 159.2159 159.6673 160.0545 160.2947 160.3844 160.9373 161.1678 161.6806 161.9212 162.4310 162.8802 163.0475 164.6364 165.7528 167.0745 168.3998 169.4490 170.2472 171.8806 172.6202 172.8652 172.8994 174.4856 175.1930 177.0651 177.4356 179.3274 181.4968 181.5634 185.5152 186.6206 187.0636 187.4756 188.2493 189.0852 191.9162 192.7575 193.9463 194.8211 195.7066 198.7291 202.3224 205.4270 206.9675 207.5543 210.5811 211.6222 212.5821 217.9785 606.4732 620.0965 621.4888 625.3792 627.7012 630.5742 631.9212 632.0074 632.7732 634.2699 634.5326 635.5535 636.3442 637.1286 637.5272 639.9087 642.3024 643.8793 648.0001 650.9420 657.4235 658.1947 877.4793 1199.1344 1213.6324 1215.1396 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 -0.089050 -0.024398 -0.020514 -0.010531 -0.248032 -0.451450 -0.324604 -0.097815 0.099694 -0.078890 -0.184637 -0.154389 -0.276577 -0.256272 0.426987 0.069289 0.357601 0.007474 -0.212594 -0.212595 -0.218339 0.344343 -0.108683 -0.253000 0.335385 -0.214620 -0.330773 -0.141136 -0.103748 -0.170846 0.119202 0.130485 0.169328 0.098932 0.092879 0.109186 0.101090 0.106670 0.083862 0.139021 0.119932 0.148076 0.161732 0.148915 0.161711 0.164686 0.163126 0.161894 0.161996 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 35.0890 35.0244 35.0205 35.0105 8.2480 8.4515 8.3246 7.0978 5.9003 6.0789 6.1846 6.1544 6.2766 6.2563 5.5730 5.9307 5.6424 5.9925 6.2126 6.2126 6.2183 5.6557 6.1087 6.2530 5.6646 6.2146 6.3308 6.1411 6.1037 6.1708 0.8808 0.8695 0.8307 0.9011 0.9071 0.8908 0.8989 0.8933 0.9161 0.8610 0.8801 0.8519 0.8383 0.8511 0.8383 0.8353 0.8369 0.8381 0.8380 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 -0.0890 -0.0244 -0.0205 -0.0105 -0.2480 -0.4515 -0.3246 -0.0978 0.0997 -0.0789 -0.1846 -0.1544 -0.2766 -0.2563 0.4270 0.0693 0.3576 0.0075 -0.2126 -0.2126 -0.2183 0.3443 -0.1087 -0.2530 0.3354 -0.2146 -0.3308 -0.1411 -0.1037 -0.1708 0.1192 0.1305 0.1693 0.0989 0.0929 0.1092 0.1011 0.1067 0.0839 0.1390 0.1199 0.1481 0.1617 0.1489 0.1617 0.1647 0.1631 0.1619 0.1620 1.1780 1.2332 1.2222 1.2267 2.1533 2.0508 2.0897 3.1035 3.8759 3.7149 3.9179 4.0412 3.9038 3.9059 4.1426 4.3275 3.7457 3.8086 4.0302 3.9624 3.9757 3.6603 3.8946 3.9891 3.5786 3.9100 3.9129 3.8688 3.8077 3.8926 1.0196 1.0168 0.9927 1.0046 1.0035 1.0025 1.0040 1.0016 1.0112 1.0277 1.0175 1.0003 0.9878 1.0070 0.9951 1.0046 0.9882 0.9888 0.9873 1.1780 1.2332 1.2222 1.2267 2.1533 2.0508 2.0897 3.1035 3.8759 3.7149 3.9179 4.0412 3.9038 3.9059 4.1426 4.3275 3.7457 3.8086 4.0302 3.9624 3.9757 3.6603 3.8946 3.9891 3.5786 3.9100 3.9129 3.8688 3.8077 3.8926 1.0196 1.0168 0.9927 1.0046 1.0035 1.0025 1.0040 1.0016 1.0112 1.0277 1.0175 1.0003 0.9878 1.0070 0.9951 1.0046 0.9882 0.9888 0.9873 -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 1.0395 1.0698 1.0788 1.1193 1.1734 0.8823 1.9018 0.9944 0.9170 3.0408 0.9333 0.9139 0.9470 0.9454 0.9234 0.8805 0.9696 0.9980 1.0009 0.9865 0.9941 0.9939 0.9878 0.9875 0.9891 0.9931 0.9824 0.8981 0.9176 0.9846 1.3957 1.3876 1.3444 0.9606 1.4178 0.9896 1.3501 1.4454 0.9832 0.9874 1.3461 1.3225 1.4050 0.9846 1.3745 1.0134 1.4095 0.9784 1.3957 0.9901 0.9835 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 -0.034463974 -11427.162146985533 -83.21308 83.88281 0.66974 -25.54220 26.10907 0.56688 -60.94666 61.47224 0.52559 1.02281 2.59977