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:2.9178,-2.8228,-1.4843;2.3215,-3.7997,.9346;3.9965,-2.4438,.9426;-3.6204,.9574,-.8894;2.0324,-1.5981,.8478;.2919,3.0188,1.6687;-3.5755,-1.361,-.188;-4.0816,.0624,.0868;-2.0769,-1.4463,.086;-3.8768,-1.7729,-1.6339;-4.3789,-2.2793,.7365;-1.568,-2.1293,1.1869;-1.1571,-.8184,-.7571;-3.9841,2.2875,-.6573;-.2057,-2.2061,1.4348;.2063,-.8675,-.517;.6721,-1.5807,.5732;-3.1444,2.9789,.3899;-1.8087,2.631,.5495;-3.6828,4.0076,1.1531;-1.014,3.333,1.4452;-2.8847,4.6938,2.0558;-1.5466,4.3689,2.2012;2.7764,-2.6362,.459;1.1151,2.622,.6573;1.0137,3.1119,-.6401;2.1289,1.7352,.993;1.9274,2.6953,-1.5965;3.0451,1.3412,.0312;2.9454,1.8105,-1.2701;-5.1833,.0508,.0846;-3.7641,.3694,1.0934;-4.9483,-1.7094,-1.8336;-3.3726,-1.1493,-2.3685;-3.566,-2.8042,-1.8045;-4.0514,-3.316,.6535;-5.4344,-2.2503,.4638;-4.3089,-1.9852,1.7855;-2.2306,-2.6258,1.881;-1.5014,-.2648,-1.6187;-3.8618,2.8078,-1.6116;-5.0484,2.3701,-.3917;.159,-2.7378,2.303;.8963,-.345,-1.1661;-1.3924,1.809,-.0185;-4.7275,4.2736,1.0449;-3.3064,5.4927,2.6513;-.915,4.9018,2.8993;.2364,3.816,-.906;2.1945,1.3599,2.0055;1.845,3.0787,-2.6051;3.8311,.6489,.3004;3.6563,1.4935,-2.0209; 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 3592.4093357187 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 4.906e-06 Time for diagonalization 0.692 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.655 sec Total time needed 1.359 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:2.9178,-2.8228,-1.4843;2.3215,-3.7997,.9346;3.9965,-2.4438,.9426;-3.6204,.9574,-.8894;2.0324,-1.5981,.8478;.2919,3.0188,1.6687;-3.5755,-1.361,-.188;-4.0816,.0624,.0868;-2.0769,-1.4463,.086;-3.8768,-1.7729,-1.6339;-4.3789,-2.2793,.7365;-1.568,-2.1293,1.1869;-1.1571,-.8184,-.7571;-3.9841,2.2875,-.6573;-.2057,-2.2061,1.4348;.2063,-.8675,-.517;.6721,-1.5807,.5732;-3.1444,2.9789,.3899;-1.8087,2.631,.5495;-3.6828,4.0076,1.1531;-1.014,3.333,1.4452;-2.8847,4.6938,2.0558;-1.5466,4.3689,2.2012;2.7764,-2.6362,.459;1.1151,2.622,.6573;1.0137,3.1119,-.6401;2.1289,1.7352,.993;1.9274,2.6953,-1.5965;3.0451,1.3412,.0312;2.9454,1.8105,-1.2701;-5.1833,.0508,.0846;-3.7641,.3694,1.0934;-4.9483,-1.7094,-1.8336;-3.3726,-1.1493,-2.3685;-3.566,-2.8042,-1.8045;-4.0514,-3.316,.6535;-5.4344,-2.2503,.4638;-4.3089,-1.9852,1.7855;-2.2306,-2.6258,1.881;-1.5014,-.2648,-1.6187;-3.8618,2.8078,-1.6116;-5.0484,2.3701,-.3917;.159,-2.7378,2.303;.8963,-.345,-1.1661;-1.3924,1.809,-.0185;-4.7275,4.2736,1.0449;-3.3064,5.4927,2.6513;-.915,4.9018,2.8993;.2364,3.816,-.906;2.1945,1.3598,2.0055;1.845,3.0787,-2.6051;3.8311,.6489,.3004;3.6563,1.4935,-2.0209; 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:2.9178,-2.8228,-1.4843;2.3215,-3.7997,.9346;3.9965,-2.4438,.9426;-3.6204,.9574,-.8894;2.0324,-1.5981,.8478;.2919,3.0188,1.6687;-3.5755,-1.361,-.188;-4.0816,.0624,.0868;-2.0769,-1.4463,.086;-3.8768,-1.7729,-1.6339;-4.3789,-2.2793,.7365;-1.568,-2.1293,1.1869;-1.1571,-.8184,-.7571;-3.9841,2.2875,-.6573;-.2057,-2.2061,1.4348;.2063,-.8675,-.517;.6721,-1.5807,.5732;-3.1444,2.9789,.3899;-1.8087,2.631,.5495;-3.6828,4.0076,1.1531;-1.014,3.333,1.4452;-2.8847,4.6938,2.0558;-1.5466,4.3689,2.2012;2.7764,-2.6362,.459;1.1151,2.622,.6573;1.0137,3.1119,-.6401;2.1289,1.7352,.993;1.9274,2.6953,-1.5965;3.0451,1.3412,.0312;2.9454,1.8105,-1.2701;-5.1833,.0508,.0846;-3.7641,.3694,1.0934;-4.9483,-1.7094,-1.8336;-3.3726,-1.1493,-2.3685;-3.566,-2.8042,-1.8045;-4.0514,-3.316,.6535;-5.4344,-2.2503,.4638;-4.3089,-1.9852,1.7855;-2.2306,-2.6258,1.881;-1.5014,-.2648,-1.6187;-3.8618,2.8078,-1.6116;-5.0484,2.3701,-.3917;.159,-2.7378,2.303;.8963,-.345,-1.1661;-1.3924,1.809,-.0185;-4.7275,4.2736,1.0449;-3.3064,5.4927,2.6513;-.915,4.9018,2.8993;.2364,3.816,-.906;2.1945,1.3599,2.0055;1.845,3.0787,-2.6051;3.8311,.6489,.3004;3.6563,1.4935,-2.0209; 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157.6889 157.9774 158.2310 158.5919 158.7444 159.3302 159.5704 159.6565 160.0125 160.6921 160.7824 161.2133 161.9459 162.5431 162.7203 163.2374 163.5195 164.2881 166.0398 166.8985 168.9806 169.5118 170.4218 170.8109 171.0950 171.8592 172.1820 173.0262 173.2564 174.7781 176.2524 177.4524 177.8681 178.8139 181.2142 183.6948 185.7898 186.3860 187.0941 187.8557 188.5251 188.6526 188.7813 188.8084 189.3382 189.6641 189.9647 190.2671 191.5836 191.7555 192.7314 194.5664 195.0117 195.3471 196.0990 196.2870 198.0567 199.9870 200.5276 201.9910 202.9917 204.5470 204.9939 207.0767 207.1695 207.3976 208.3271 210.6585 228.3884 229.9879 231.6728 232.8638 240.1353 242.0213 245.2017 245.3875 247.2072 247.9480 619.5832 621.9639 622.7427 625.5894 628.4016 631.6255 632.6819 633.4186 634.4090 634.8974 635.5928 636.0313 636.1597 636.4696 637.3635 637.6943 639.1663 640.2759 641.8441 648.5203 650.9681 657.3837 657.6011 658.6150 1211.0637 1212.3997 1215.4899 1557.3671 1560.4383 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 -0.080521 -0.152736 -0.145402 -0.329723 -0.269888 -0.298152 0.349629 -0.070015 -0.039742 -0.314362 -0.345784 -0.159057 -0.220391 0.038615 -0.123204 -0.141212 0.169327 0.035668 -0.227119 -0.197697 0.285852 -0.079994 -0.227819 0.433138 0.310623 -0.185321 -0.234495 -0.108726 -0.094501 -0.165280 0.084466 0.110431 0.086919 0.102314 0.104359 0.109100 0.094654 0.096153 0.120622 0.128209 0.095169 0.078512 0.121378 0.141140 0.130054 0.107533 0.124776 0.124480 0.129436 0.123538 0.126202 0.124120 0.124724 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 35.0805 9.1527 9.1454 8.3297 8.2699 8.2982 5.6504 6.0700 6.0397 6.3144 6.3458 6.1591 6.2204 5.9614 6.1232 6.1412 5.8307 5.9643 6.2271 6.1977 5.7141 6.0800 6.2278 5.5669 5.6894 6.1853 6.2345 6.1087 6.0945 6.1653 0.9155 0.8896 0.9131 0.8977 0.8956 0.8909 0.9053 0.9038 0.8794 0.8718 0.9048 0.9215 0.8786 0.8589 0.8699 0.8925 0.8752 0.8755 0.8706 0.8765 0.8738 0.8759 0.8753 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 -0.0805 -0.1527 -0.1454 -0.3297 -0.2699 -0.2982 0.3496 -0.0700 -0.0397 -0.3144 -0.3458 -0.1591 -0.2204 0.0386 -0.1232 -0.1412 0.1693 0.0357 -0.2271 -0.1977 0.2859 -0.0800 -0.2278 0.4331 0.3106 -0.1853 -0.2345 -0.1087 -0.0945 -0.1653 0.0845 0.1104 0.0869 0.1023 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