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:1.4313,-.134,-2.3364;3.0612,-2.2508,-2.6509;3.2168,-1.3124,-.7267;-3.3208,.5095,.6159;1.5321,-2.6762,-1.2138;1.145,2.6713,.0278;-3.2959,-1.6461,1.6309;-4.0732,-.66,.7492;-1.9731,-1.9413,.9327;-4.1299,-2.9235,1.78;-3.1034,-1.0363,3.0201;-.7434,-1.5315,1.4368;-1.9717,-2.6027,-.2958;-3.5149,1.2438,-.5584;.4448,-1.7527,.751;-.804,-2.8256,-1.0003;.3998,-2.3901,-.4744;-2.4359,2.2869,-.6511;-1.1378,1.9642,-.2714;-2.719,3.5639,-1.1186;-.1463,2.9324,-.3258;-1.7109,4.5127,-1.206;-.4235,4.2087,-.7972;2.3494,-1.7193,-1.6658;1.4442,1.9571,1.1458;.6177,1.8918,2.2626;2.6787,1.3192,1.1532;1.0312,1.1711,3.3736;3.0804,.6099,2.2731;2.2572,.5226,3.3875;-4.2688,-1.1192,-.231;-5.0547,-.4503,1.2014;-3.603,-3.66,2.3869;-5.0796,-2.7061,2.2724;-4.3614,-3.3924,.823;-2.5555,-1.7141,3.6767;-4.0754,-.8508,3.4803;-2.5728,-.0856,2.9901;-.6811,-1.0131,2.3824;-2.9011,-2.9461,-.7324;-3.4675,.582,-1.4369;-4.5026,1.7262,-.5816;1.3774,-1.4149,1.1832;-.8222,-3.3304,-1.957;-.908,.9655,.0794;-3.7304,3.8237,-1.4068;-1.9341,5.5066,-1.5712;.3653,4.9482,-.8374;-.339,2.3963,2.2754;3.3152,1.3876,.2817;.3855,1.1277,4.2415;4.0437,.1167,2.2699;2.5725,-.0349,4.2591; 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 3754.0378092960 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 4.321e-06 Time for diagonalization 1.050 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.869 sec Total time needed 1.937 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:1.4313,-.134,-2.3364;3.0612,-2.2508,-2.6509;3.2168,-1.3124,-.7267;-3.3208,.5095,.6159;1.5321,-2.6762,-1.2138;1.145,2.6713,.0278;-3.2959,-1.6461,1.6309;-4.0732,-.66,.7492;-1.9731,-1.9413,.9327;-4.1299,-2.9235,1.78;-3.1034,-1.0363,3.0201;-.7434,-1.5315,1.4368;-1.9717,-2.6027,-.2958;-3.5149,1.2438,-.5584;.4448,-1.7527,.751;-.804,-2.8256,-1.0003;.3998,-2.3901,-.4744;-2.4359,2.2869,-.6511;-1.1378,1.9642,-.2714;-2.719,3.5639,-1.1186;-.1463,2.9324,-.3258;-1.7109,4.5127,-1.206;-.4235,4.2087,-.7972;2.3494,-1.7193,-1.6658;1.4442,1.9571,1.1458;.6177,1.8918,2.2626;2.6787,1.3192,1.1532;1.0312,1.1711,3.3736;3.0804,.6099,2.2731;2.2572,.5226,3.3875;-4.2688,-1.1192,-.231;-5.0547,-.4503,1.2014;-3.603,-3.66,2.3869;-5.0796,-2.7061,2.2724;-4.3614,-3.3924,.823;-2.5555,-1.7141,3.6767;-4.0754,-.8508,3.4803;-2.5728,-.0856,2.9901;-.6811,-1.0131,2.3824;-2.9011,-2.9461,-.7324;-3.4675,.582,-1.4369;-4.5026,1.7262,-.5816;1.3774,-1.4149,1.1832;-.8222,-3.3304,-1.957;-.908,.9655,.0794;-3.7304,3.8237,-1.4068;-1.9341,5.5067,-1.5712;.3653,4.9482,-.8374;-.339,2.3963,2.2754;3.3152,1.3876,.2817;.3855,1.1277,4.2415;4.0437,.1167,2.2699;2.5725,-.0349,4.2591; 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:1.4313,-.134,-2.3364;3.0612,-2.2508,-2.6509;3.2168,-1.3124,-.7267;-3.3208,.5095,.6159;1.5321,-2.6762,-1.2138;1.145,2.6713,.0278;-3.2959,-1.6461,1.6309;-4.0732,-.66,.7492;-1.9731,-1.9413,.9327;-4.1299,-2.9235,1.78;-3.1034,-1.0363,3.0201;-.7434,-1.5315,1.4368;-1.9717,-2.6027,-.2958;-3.5149,1.2438,-.5584;.4448,-1.7527,.751;-.804,-2.8256,-1.0003;.3998,-2.3901,-.4744;-2.4359,2.2869,-.6511;-1.1378,1.9642,-.2714;-2.719,3.5639,-1.1186;-.1463,2.9324,-.3258;-1.7109,4.5127,-1.206;-.4235,4.2087,-.7972;2.3494,-1.7193,-1.6658;1.4442,1.9571,1.1458;.6177,1.8918,2.2626;2.6787,1.3192,1.1532;1.0312,1.1711,3.3736;3.0804,.6099,2.2731;2.2572,.5226,3.3875;-4.2688,-1.1192,-.231;-5.0547,-.4503,1.2014;-3.603,-3.66,2.3869;-5.0796,-2.7061,2.2724;-4.3614,-3.3924,.823;-2.5555,-1.7141,3.6767;-4.0754,-.8508,3.4803;-2.5728,-.0856,2.9901;-.6811,-1.0131,2.3824;-2.9011,-2.9461,-.7324;-3.4675,.582,-1.4369;-4.5026,1.7262,-.5816;1.3774,-1.4149,1.1832;-.8222,-3.3304,-1.957;-.908,.9655,.0794;-3.7304,3.8237,-1.4068;-1.9341,5.5066,-1.5712;.3653,4.9482,-.8374;-.339,2.3963,2.2754;3.3152,1.3876,.2817;.3855,1.1277,4.2415;4.0437,.1167,2.2699;2.5725,-.0349,4.2591; 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23.9178 23.9810 24.0762 24.2169 24.2995 24.4023 24.5262 24.7361 24.8148 24.9341 25.0799 25.0966 25.2547 25.4006 25.5427 25.7327 25.8072 25.9494 26.0739 26.0867 26.2607 26.3027 26.5251 26.6051 26.7501 26.9352 27.1035 27.1143 27.1435 27.3844 27.5030 27.6368 27.7187 27.8243 27.9000 27.9891 28.1797 28.3813 28.5183 28.5950 28.7304 28.7687 28.9005 29.0174 29.1913 29.2553 29.4543 29.6193 29.7904 29.8981 30.0610 30.1052 30.1935 30.3746 30.4274 30.6568 30.6769 30.7301 30.8413 31.0008 31.2283 31.3777 31.4087 31.5222 31.5770 31.7001 31.8600 32.1431 32.2030 32.3903 32.4596 32.5184 32.6717 32.7812 32.8363 32.8970 33.0091 33.1474 33.2166 33.4493 33.6049 33.8548 33.8680 34.1367 34.3109 34.3823 34.4575 34.6620 34.8164 34.8529 34.9890 35.1740 35.2674 35.4289 35.5439 35.6214 35.8959 35.9864 36.1677 36.2599 36.4428 36.5542 36.7720 36.8524 37.0370 37.0707 37.2307 37.3818 37.5254 37.6049 37.6562 37.7905 37.9331 37.9790 38.1131 38.2682 38.3304 38.4749 38.5741 38.7120 38.8830 38.9589 39.0941 39.2423 39.3274 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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 -0.068657 -0.143056 -0.156367 -0.311952 -0.259149 -0.290397 0.315039 -0.075388 -0.003606 -0.298119 -0.341143 -0.176470 -0.193373 0.054406 -0.094908 -0.120356 0.098565 -0.003117 -0.142503 -0.165752 0.248742 -0.093198 -0.213043 0.425453 0.332809 -0.182897 -0.256023 -0.167471 -0.095412 -0.138816 0.080642 0.093980 0.106187 0.094163 0.090108 0.104449 0.092267 0.095960 0.121938 0.107299 0.082307 0.074246 0.155350 0.125792 0.095267 0.105169 0.122957 0.124812 0.133345 0.125300 0.131761 0.127954 0.124906 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 35.0687 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