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:2.0673,-.8551,2.1348;3.1805,-1.5642,-.2061;3.4787,-3.0079,1.3488;-4.1658,.3282,.6136;1.5616,-2.9617,.4044;1.0212,3.1141,.4745;-3.6035,-1.2064,-1.2558;-3.9246,.2183,-.7643;-2.2255,-1.6574,-.7857;-3.6112,-1.1666,-2.7912;-4.7158,-2.1486,-.7978;-1.0855,-.9518,-1.172;-2.033,-2.7773,.0174;-3.0528,.5656,1.4418;.1911,-1.3327,-.7927;-.7668,-3.1721,.4209;.3397,-2.4521,.0113;-2.3508,1.8651,1.1388;-.9815,1.8854,.9248;-3.0685,3.0585,1.074;-.3342,3.0859,.6579;-2.4148,4.2498,.8145;-1.042,4.2726,.5988;2.5791,-2.1996,.8074;1.5519,2.4215,-.5707;2.8515,1.9547,-.4215;.8639,2.2114,-1.7607;3.4628,1.282,-1.4659;1.4878,1.529,-2.7958;2.7849,1.0585,-2.6561;-3.1428,.9154,-1.0942;-4.8489,.5362,-1.2571;-2.9034,-.4401,-3.1927;-3.3489,-2.1411,-3.2034;-4.6015,-.9,-3.1656;-5.6775,-1.7942,-1.1722;-4.7959,-2.2044,.2871;-4.5706,-3.1582,-1.1855;-1.1753,-.0687,-1.7918;-2.8771,-3.3623,.3538;-3.4546,.5964,2.4577;-2.3296,-.2566,1.4139;1.0358,-.754,-1.1408;-.6381,-4.0429,1.0499;-.4124,.9634,.9628;-4.1398,3.0504,1.2296;-2.975,5.1746,.7721;-.5242,5.1993,.3894;3.3715,2.1192,.5126;-.1436,2.5863,-1.8878;4.4745,.9199,-1.3416;.9523,1.3707,-3.723;3.2636,.5258,-3.4662; 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 3721.4896580377 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 4.225e-06 Time for diagonalization 0.781 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.747 sec Total time needed 1.548 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:2.0673,-.8551,2.1348;3.1805,-1.5642,-.2061;3.4787,-3.0079,1.3488;-4.1658,.3282,.6136;1.5616,-2.9617,.4044;1.0212,3.1141,.4745;-3.6035,-1.2064,-1.2558;-3.9246,.2183,-.7644;-2.2255,-1.6574,-.7857;-3.6112,-1.1666,-2.7912;-4.7158,-2.1486,-.7978;-1.0855,-.9518,-1.172;-2.033,-2.7773,.0174;-3.0528,.5656,1.4418;.1911,-1.3327,-.7927;-.7668,-3.1721,.4209;.3397,-2.4521,.0113;-2.3508,1.8651,1.1388;-.9815,1.8854,.9248;-3.0685,3.0585,1.074;-.3342,3.0859,.6579;-2.4148,4.2498,.8145;-1.042,4.2726,.5988;2.5791,-2.1996,.8074;1.5519,2.4215,-.5707;2.8515,1.9547,-.4215;.8639,2.2114,-1.7607;3.4628,1.282,-1.4659;1.4878,1.529,-2.7958;2.7849,1.0585,-2.6561;-3.1428,.9154,-1.0942;-4.8489,.5362,-1.2571;-2.9034,-.4401,-3.1927;-3.3489,-2.1411,-3.2034;-4.6015,-.9,-3.1656;-5.6775,-1.7942,-1.1722;-4.7959,-2.2044,.2871;-4.5706,-3.1582,-1.1855;-1.1753,-.0687,-1.7918;-2.8771,-3.3623,.3538;-3.4546,.5964,2.4577;-2.3296,-.2566,1.4139;1.0358,-.754,-1.1408;-.6381,-4.0429,1.0499;-.4124,.9634,.9628;-4.1398,3.0504,1.2296;-2.975,5.1746,.7721;-.5242,5.1993,.3894;3.3715,2.1192,.5126;-.1436,2.5863,-1.8878;4.4745,.9199,-1.3416;.9523,1.3707,-3.723;3.2636,.5258,-3.4662; 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:2.0673,-.8551,2.1348;3.1805,-1.5642,-.2061;3.4787,-3.0079,1.3488;-4.1658,.3282,.6136;1.5616,-2.9617,.4044;1.0212,3.1141,.4745;-3.6035,-1.2064,-1.2558;-3.9246,.2183,-.7643;-2.2255,-1.6574,-.7857;-3.6112,-1.1666,-2.7912;-4.7158,-2.1486,-.7978;-1.0855,-.9518,-1.172;-2.033,-2.7773,.0174;-3.0528,.5656,1.4418;.1911,-1.3327,-.7927;-.7668,-3.1721,.4209;.3397,-2.4521,.0113;-2.3508,1.8651,1.1388;-.9815,1.8854,.9248;-3.0685,3.0585,1.074;-.3342,3.0859,.6579;-2.4148,4.2498,.8145;-1.042,4.2726,.5988;2.5791,-2.1996,.8074;1.5519,2.4215,-.5707;2.8515,1.9547,-.4215;.8639,2.2114,-1.7607;3.4628,1.282,-1.4659;1.4878,1.529,-2.7958;2.7849,1.0585,-2.6561;-3.1428,.9154,-1.0942;-4.8489,.5362,-1.2571;-2.9034,-.4401,-3.1927;-3.3489,-2.1411,-3.2034;-4.6015,-.9,-3.1656;-5.6775,-1.7942,-1.1722;-4.7959,-2.2044,.2871;-4.5706,-3.1582,-1.1855;-1.1753,-.0687,-1.7918;-2.8771,-3.3623,.3538;-3.4546,.5964,2.4577;-2.3296,-.2566,1.4139;1.0358,-.754,-1.1408;-.6381,-4.0429,1.0499;-.4124,.9634,.9628;-4.1398,3.0504,1.2296;-2.975,5.1746,.7721;-.5242,5.1993,.3894;3.3715,2.1192,.5126;-.1436,2.5863,-1.8878;4.4745,.9199,-1.3416;.9523,1.3707,-3.723;3.2636,.5258,-3.4662; 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157.6676 158.2818 158.5718 158.9051 159.1042 159.3748 159.7445 159.9218 160.6292 160.7334 160.9820 161.0638 162.2116 162.5465 162.8467 163.7779 164.3585 164.7714 165.7828 166.0007 166.7473 167.5214 168.1062 170.3491 170.8456 171.5429 172.9523 173.8646 174.2977 175.2066 176.8737 176.9328 177.8903 180.0646 181.3066 183.4592 185.1771 185.5544 187.2520 187.6456 188.3910 188.5094 188.5210 188.7354 188.7915 189.5876 189.8959 190.2420 190.4969 191.3686 192.1819 192.5955 194.8554 196.2160 196.7701 196.9563 197.8493 200.4162 201.5496 201.6811 202.7696 203.1598 204.8422 206.4086 206.4756 207.5866 208.3967 210.7481 228.4489 230.1487 232.1956 232.8393 240.0178 242.0412 244.9403 245.7173 247.8487 249.7144 621.1736 622.4989 623.4447 624.8661 628.2525 631.5358 632.6465 633.5712 634.3529 634.7808 635.2366 635.6933 635.8416 636.4369 637.3462 638.1448 639.0281 641.8736 642.5881 648.0148 651.0886 657.4618 657.7034 658.6313 1210.2063 1210.9349 1215.6035 1557.6439 1560.9518 -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 -0.076946 -0.148602 -0.139560 -0.324887 -0.248947 -0.299565 0.313082 -0.062665 -0.060655 -0.308983 -0.352961 -0.212253 -0.126927 0.088989 -0.141393 -0.114681 0.152940 -0.028905 -0.119617 -0.188784 0.201050 -0.096569 -0.172615 0.427706 0.274140 -0.220876 -0.181347 -0.107802 -0.151700 -0.115549 0.086862 0.104279 0.091513 0.107006 0.094272 0.090526 0.104454 0.100740 0.105603 0.121293 0.103623 0.082149 0.129790 0.126696 0.083857 0.122768 0.125978 0.127567 0.126887 0.131850 0.128663 0.124186 0.124322 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 35.0769 9.1486 9.1396 8.3249 8.2489 8.2996 5.6869 6.0627 6.0607 6.3090 6.3530 6.2123 6.1269 5.9110 6.1414 6.1147 5.8471 6.0289 6.1196 6.1888 5.7990 6.0966 6.1726 5.5723 5.7259 6.2209 6.1813 6.1078 6.1517 6.1155 0.9131 0.8957 0.9085 0.8930 0.9057 0.9095 0.8955 0.8993 0.8944 0.8787 0.8964 0.9179 0.8702 0.8733 0.9161 0.8772 0.8740 0.8724 0.8731 0.8682 0.8713 0.8758 0.8757 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 -0.0769 -0.1486 -0.1396 -0.3249 -0.2489 -0.2996 0.3131 -0.0627 -0.0607 -0.3090 -0.3530 -0.2123 -0.1269 0.0890 -0.1414 -0.1147 0.1529 -0.0289 -0.1196 -0.1888 0.2010 -0.0966 -0.1726 0.4277 0.2741 -0.2209 -0.1813 -0.1078 -0.1517 -0.1155 0.0869 0.1043 0.0915 0.1070 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