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 49 50 51 52 Br F F O O O C C 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 H H H H 1 2 2 3 3 3 4 4 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 5 5 5 5 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:1.9399,-3.9351,-.3544;3.6442,-1.9201,.1798;2.5032,-1.6463,-1.6199;-4.0726,.7536,1.1967;1.6126,-1.2807,.3853;.7306,1.9735,.2501;-4.0487,-1.1637,-.237;-4.4282,.3135,-.0863;-2.5356,-1.2722,-.0968;-4.4979,-1.636,-1.6242;-4.798,-1.9921,.8076;-1.7029,-.7261,-1.0735;-1.9264,-1.8399,1.0162;-3.9895,2.1448,1.3309;-.3245,-.7371,-.9555;-.5464,-1.8629,1.1541;.2449,-1.3096,.1678;-2.7888,2.7364,.6328;-1.547,2.1243,.7629;-2.9028,3.895,-.1247;-.4365,2.666,.1349;-1.785,4.4345,-.7455;-.5476,3.8244,-.6285;2.4323,-2.0434,-.3394;1.9283,2.6203,.3276;3.0012,2.0464,-.3398;2.1056,3.7691,1.0893;4.2564,2.6254,-.2427;3.3654,4.3425,1.1694;4.4451,3.777,.5069;-3.9193,.8997,-.8639;-5.5108,.4347,-.2498;-4.2056,-2.673,-1.7908;-5.5841,-1.5778,-1.7151;-4.0731,-1.0411,-2.4331;-4.5389,-3.0497,.7326;-5.8738,-1.908,.6431;-4.6023,-1.6629,1.8268;-2.1273,-.2495,-1.9478;-2.5232,-2.2697,1.8076;-4.904,2.6412,.9743;-3.9244,2.3401,2.4044;.2842,-.2709,-1.7165;-.0888,-2.3,2.0317;-1.437,1.2139,1.34;-3.8676,4.3749,-.2365;-1.8793,5.3328,-1.3418;.3164,4.2412,-1.1296;2.8518,1.1461,-.9202;1.2718,4.2098,1.6207;5.0908,2.1712,-.7607;3.5022,5.2362,1.7641;5.4256,4.2277,.578; 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 1732 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 244 Dim 1269 ENuc 3576.1100160298 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 4.886e-06 Time for diagonalization 0.752 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.688 sec Total time needed 1.456 sec 35 9 9 8 8 8 6 6 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 1 1 1 1 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:1.9399,-3.9351,-.3544;3.6442,-1.9201,.1798;2.5032,-1.6463,-1.6199;-4.0726,.7536,1.1967;1.6126,-1.2807,.3853;.7306,1.9735,.2501;-4.0487,-1.1637,-.237;-4.4282,.3135,-.0863;-2.5356,-1.2722,-.0968;-4.4979,-1.636,-1.6242;-4.798,-1.9921,.8076;-1.7029,-.7261,-1.0735;-1.9264,-1.8399,1.0162;-3.9895,2.1448,1.3309;-.3245,-.7371,-.9555;-.5464,-1.8629,1.1541;.2449,-1.3096,.1678;-2.7888,2.7364,.6328;-1.547,2.1243,.7629;-2.9028,3.895,-.1247;-.4365,2.666,.1349;-1.785,4.4345,-.7455;-.5476,3.8244,-.6285;2.4323,-2.0435,-.3394;1.9283,2.6203,.3276;3.0012,2.0464,-.3398;2.1056,3.7691,1.0893;4.2564,2.6254,-.2427;3.3654,4.3425,1.1694;4.4451,3.777,.5069;-3.9193,.8997,-.8639;-5.5108,.4347,-.2498;-4.2056,-2.673,-1.7908;-5.5841,-1.5778,-1.7151;-4.0731,-1.0411,-2.4331;-4.5389,-3.0497,.7326;-5.8738,-1.908,.6431;-4.6023,-1.6629,1.8268;-2.1273,-.2495,-1.9478;-2.5232,-2.2697,1.8076;-4.904,2.6412,.9743;-3.9244,2.3401,2.4044;.2842,-.2709,-1.7165;-.0888,-2.3,2.0317;-1.437,1.2139,1.34;-3.8676,4.3749,-.2365;-1.8793,5.3328,-1.3418;.3164,4.2412,-1.1296;2.8518,1.1461,-.9202;1.2718,4.2098,1.6207;5.0908,2.1712,-.7607;3.5022,5.2362,1.7641;5.4256,4.2277,.578; 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 4 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:1.9399,-3.9351,-.3544;3.6442,-1.9201,.1798;2.5032,-1.6463,-1.6199;-4.0726,.7536,1.1967;1.6126,-1.2807,.3853;.7306,1.9735,.2501;-4.0487,-1.1637,-.237;-4.4282,.3135,-.0863;-2.5356,-1.2722,-.0968;-4.4979,-1.636,-1.6242;-4.798,-1.9921,.8076;-1.7029,-.7261,-1.0735;-1.9264,-1.8399,1.0162;-3.9895,2.1448,1.3309;-.3245,-.7371,-.9555;-.5464,-1.8629,1.1541;.2449,-1.3096,.1678;-2.7888,2.7364,.6328;-1.547,2.1243,.7629;-2.9028,3.895,-.1247;-.4365,2.666,.1349;-1.785,4.4345,-.7455;-.5476,3.8244,-.6285;2.4323,-2.0434,-.3394;1.9283,2.6203,.3276;3.0012,2.0464,-.3398;2.1056,3.7691,1.0893;4.2564,2.6254,-.2427;3.3654,4.3425,1.1694;4.4451,3.777,.5069;-3.9193,.8997,-.8639;-5.5108,.4347,-.2498;-4.2056,-2.673,-1.7908;-5.5841,-1.5778,-1.7151;-4.0731,-1.0411,-2.4331;-4.5389,-3.0497,.7326;-5.8738,-1.908,.6431;-4.6023,-1.6629,1.8268;-2.1273,-.2495,-1.9478;-2.5232,-2.2697,1.8076;-4.904,2.6412,.9743;-3.9244,2.3401,2.4044;.2842,-.2709,-1.7165;-.0888,-2.3,2.0317;-1.437,1.2139,1.34;-3.8676,4.3749,-.2365;-1.8793,5.3328,-1.3418;.3164,4.2412,-1.1296;2.8518,1.1461,-.9202;1.2718,4.2098,1.6207;5.0908,2.1712,-.7607;3.5022,5.2362,1.7641;5.4256,4.2277,.578; 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158.0576 158.3275 158.4517 158.9817 159.4749 159.6134 159.8113 160.0116 160.2875 160.5528 161.6259 161.9341 162.4406 162.7772 163.9191 164.3743 165.0197 165.7374 167.2015 168.0011 169.2828 169.9481 170.9579 171.4481 172.4521 172.8428 172.9381 173.2816 174.4796 176.2970 177.3924 178.1180 178.5378 181.2602 183.8185 186.0270 186.3523 187.2056 188.5864 188.7115 188.7202 188.8157 188.8488 189.3750 189.9518 190.2715 190.4503 191.4330 191.6169 193.0288 194.3097 194.9911 196.0097 196.1341 196.5960 198.1756 200.3368 200.7538 202.1148 203.6395 204.5130 204.5907 206.8584 207.3097 207.6762 208.2999 210.2686 228.6028 230.1020 231.8628 233.1274 240.1606 242.2178 245.2680 245.5803 247.4743 248.0670 618.9416 621.1186 623.6430 625.5124 628.4358 632.0540 632.3854 633.7719 634.1285 634.5641 635.2369 635.5109 636.3514 636.8443 637.1347 637.9122 639.2538 640.9122 642.4151 648.2503 651.0921 657.4517 657.7320 658.3910 1211.3536 1211.8801 1217.2806 1557.5935 1561.5879 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 49 50 51 52 Br F F O O O C C 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 H H H H -0.072217 -0.142846 -0.166967 -0.313620 -0.269824 -0.283756 0.320559 -0.083569 -0.021646 -0.302956 -0.346430 -0.147173 -0.150473 0.044294 -0.159228 -0.122540 0.151947 0.032383 -0.260511 -0.155884 0.248492 -0.101648 -0.194426 0.439870 0.283782 -0.210723 -0.188006 -0.101539 -0.108529 -0.146703 0.098299 0.089078 0.108026 0.093025 0.090639 0.107280 0.088520 0.102582 0.106032 0.114026 0.076515 0.096032 0.113454 0.127417 0.137983 0.106700 0.125997 0.135329 0.107189 0.131517 0.125028 0.125284 0.123936 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 Br F F O O O C C 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 H H H H 35.0722 9.1428 9.1670 8.3136 8.2698 8.2838 5.6794 6.0836 6.0216 6.3030 6.3464 6.1472 6.1505 5.9557 6.1592 6.1225 5.8481 5.9676 6.2605 6.1559 5.7515 6.1016 6.1944 5.5601 5.7162 6.2107 6.1880 6.1015 6.1085 6.1467 0.9017 0.9109 0.8920 0.9070 0.9094 0.8927 0.9115 0.8974 0.8940 0.8860 0.9235 0.9040 0.8865 0.8726 0.8620 0.8933 0.8740 0.8647 0.8928 0.8685 0.8750 0.8747 0.8761 35.0000 9.0000 9.0000 8.0000 8.0000 8.0000 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 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 1.0000 1.0000 1.0000 1.0000 -0.0722 -0.1428 -0.1670 -0.3136 -0.2698 -0.2838 0.3206 -0.0836 -0.0216 -0.3030 -0.3464 -0.1472 -0.1505 0.0443 -0.1592 -0.1225 0.1519 0.0324 -0.2605 -0.1559 0.2485 -0.1016 -0.1944 0.4399 0.2838 -0.2107 -0.1880 -0.1015 -0.1085 -0.1467 0.0983 0.0891 0.1080 0.0930 0.0906 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