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:1.5394,-3.5257,-2.0247;2.8494,-2.1882,-.11;3.3936,-1.5798,-2.0997;-3.5893,1.4617,1.4598;1.5477,-.8445,-1.309;1.1358,2.2044,-.7364;-3.6038,-.9254,1.129;-4.2672,.4186,.8112;-2.2085,-.9331,.5168;-4.4599,-2.035,.5048;-3.5869,-1.1381,2.643;-2.058,-.8921,-.8694;-1.0498,-.9406,1.2836;-3.5298,2.6642,.7379;-.8121,-.8818,-1.4665;.2128,-.9291,.7049;.3192,-.9134,-.6716;-2.4918,2.6309,-.3546;-1.1595,2.4228,-.0099;-2.8397,2.7878,-1.6884;-.1837,2.4154,-.9931;-1.8593,2.7494,-2.6719;-.5316,2.5715,-2.3312;2.3658,-1.8981,-1.3271;1.7109,2.605,.4321;2.6845,1.7743,.9706;1.4129,3.8199,1.0391;3.3516,2.1562,2.1237;2.0829,4.1846,2.1969;3.0511,3.358,2.7473;-4.2789,.5627,-.2772;-5.317,.3912,1.1399;-4.0091,-3.0126,.6754;-5.4571,-2.0464,.9489;-4.585,-1.9159,-.5719;-3.0514,-.3519,3.1725;-3.1336,-2.0965,2.9013;-4.6086,-1.1476,3.0264;-2.9271,-.8581,-1.5134;-1.1102,-.9485,2.3624;-4.508,2.9322,.3151;-3.2773,3.441,1.4638;-.7158,-.8406,-2.5427;1.0907,-.9105,1.335;-.894,2.2646,1.028;-3.8761,2.9459,-1.9615;-2.1311,2.8681,-3.7125;.2418,2.5502,-3.0877;2.9232,.8421,.4768;.6698,4.4804,.6117;4.1112,1.5054,2.5361;1.8488,5.1313,2.6658;3.5709,3.6517,3.649; 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 3659.1225985527 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 4.347e-06 Time for diagonalization 0.919 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.782 sec Total time needed 1.718 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:1.5394,-3.5257,-2.0247;2.8494,-2.1882,-.11;3.3936,-1.5798,-2.0997;-3.5893,1.4617,1.4598;1.5477,-.8445,-1.309;1.1358,2.2044,-.7364;-3.6038,-.9254,1.129;-4.2672,.4186,.8112;-2.2085,-.9331,.5168;-4.4599,-2.035,.5048;-3.5869,-1.1381,2.643;-2.058,-.8921,-.8694;-1.0498,-.9406,1.2836;-3.5298,2.6642,.7379;-.8121,-.8818,-1.4665;.2128,-.9291,.7049;.3192,-.9134,-.6716;-2.4918,2.6309,-.3546;-1.1595,2.4228,-.0099;-2.8397,2.7878,-1.6884;-.1837,2.4154,-.9931;-1.8593,2.7494,-2.6719;-.5316,2.5715,-2.3312;2.3658,-1.8981,-1.3271;1.7109,2.605,.4321;2.6845,1.7743,.9706;1.4129,3.8199,1.0391;3.3516,2.1562,2.1237;2.0829,4.1846,2.1969;3.0511,3.358,2.7473;-4.2789,.5627,-.2772;-5.317,.3912,1.1399;-4.0091,-3.0126,.6754;-5.4571,-2.0464,.9489;-4.585,-1.9159,-.5719;-3.0514,-.3519,3.1725;-3.1336,-2.0965,2.9013;-4.6086,-1.1476,3.0264;-2.9271,-.8581,-1.5134;-1.1102,-.9485,2.3624;-4.508,2.9322,.3151;-3.2773,3.441,1.4638;-.7158,-.8406,-2.5427;1.0907,-.9105,1.335;-.894,2.2646,1.028;-3.8761,2.9459,-1.9615;-2.1312,2.8681,-3.7125;.2418,2.5502,-3.0877;2.9232,.8421,.4768;.6698,4.4804,.6117;4.1112,1.5054,2.5361;1.8488,5.1313,2.6658;3.5709,3.6517,3.649; 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:1.5394,-3.5257,-2.0247;2.8494,-2.1882,-.11;3.3936,-1.5798,-2.0997;-3.5893,1.4617,1.4598;1.5477,-.8445,-1.309;1.1358,2.2044,-.7364;-3.6038,-.9254,1.129;-4.2672,.4186,.8112;-2.2085,-.9331,.5168;-4.4599,-2.035,.5048;-3.5869,-1.1381,2.643;-2.058,-.8921,-.8694;-1.0498,-.9406,1.2836;-3.5298,2.6642,.7379;-.8121,-.8818,-1.4665;.2128,-.9291,.7049;.3192,-.9134,-.6716;-2.4918,2.6309,-.3546;-1.1595,2.4228,-.0099;-2.8397,2.7878,-1.6884;-.1837,2.4154,-.9931;-1.8593,2.7494,-2.6719;-.5316,2.5715,-2.3312;2.3658,-1.8981,-1.3271;1.7109,2.605,.4321;2.6845,1.7743,.9706;1.4129,3.8199,1.0391;3.3516,2.1562,2.1237;2.0829,4.1846,2.1969;3.0511,3.358,2.7473;-4.2789,.5627,-.2772;-5.317,.3912,1.1399;-4.0091,-3.0126,.6754;-5.4571,-2.0464,.9489;-4.585,-1.9159,-.5719;-3.0514,-.3519,3.1725;-3.1336,-2.0965,2.9013;-4.6086,-1.1476,3.0264;-2.9271,-.8581,-1.5134;-1.1102,-.9485,2.3624;-4.508,2.9322,.3151;-3.2773,3.441,1.4638;-.7158,-.8406,-2.5427;1.0907,-.9105,1.335;-.894,2.2646,1.028;-3.8761,2.9459,-1.9615;-2.1311,2.8681,-3.7125;.2418,2.5502,-3.0877;2.9232,.8421,.4768;.6698,4.4804,.6117;4.1112,1.5054,2.5361;1.8488,5.1313,2.6658;3.5709,3.6517,3.649; 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157.7485 158.1575 158.4280 158.6670 159.0793 159.4237 159.6193 159.8091 160.1427 160.4746 160.8002 161.4134 162.2163 162.5556 162.9859 163.4916 163.8658 164.9262 165.8331 167.3053 168.0257 169.3558 170.2033 170.2646 171.1983 172.2134 172.8376 172.9414 173.2647 174.7600 176.2052 177.5818 178.2055 178.2719 181.7174 184.1746 185.9261 186.4556 187.2399 188.4365 188.5813 188.6674 188.7656 188.8304 188.8842 190.0106 190.3078 190.5347 190.7593 191.6281 192.7976 194.3272 194.9775 195.7849 196.2368 197.5539 198.3991 200.5303 200.7946 202.3260 203.4307 203.7283 204.6429 206.9034 206.9937 208.2176 208.4055 210.2479 228.6177 230.0810 231.8560 233.1081 240.0867 242.1400 245.2330 245.5409 247.3889 248.0665 619.4703 622.1963 625.3305 626.9252 628.9469 632.1828 632.8725 634.1128 634.5675 634.8480 635.5126 635.7155 636.7812 637.1379 637.2983 637.9698 639.5099 641.6327 642.9955 648.1271 651.0321 657.7417 657.8393 658.5418 1211.4196 1213.3239 1218.6106 1557.8064 1562.0119 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 -0.072100 -0.166102 -0.144374 -0.322166 -0.267787 -0.294187 0.327052 -0.066837 0.004771 -0.302734 -0.351949 -0.166648 -0.188967 0.028023 -0.147966 -0.071602 0.114441 0.044781 -0.215414 -0.191351 0.305064 -0.070827 -0.252148 0.444819 0.286695 -0.235605 -0.185950 -0.100810 -0.122478 -0.139276 0.081922 0.093989 0.107723 0.092855 0.090583 0.103482 0.105090 0.089606 0.102871 0.116372 0.082817 0.097014 0.123948 0.112851 0.124694 0.109089 0.125498 0.125865 0.128788 0.130595 0.125654 0.125693 0.124631 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 35.0721 9.1661 9.1444 8.3222 8.2678 8.2942 5.6729 6.0668 5.9952 6.3027 6.3519 6.1666 6.1890 5.9720 6.1480 6.0716 5.8856 5.9552 6.2154 6.1914 5.6949 6.0708 6.2521 5.5552 5.7133 6.2356 6.1860 6.1008 6.1225 6.1393 0.9181 0.9060 0.8923 0.9071 0.9094 0.8965 0.8949 0.9104 0.8971 0.8836 0.9172 0.9030 0.8761 0.8871 0.8753 0.8909 0.8745 0.8741 0.8712 0.8694 0.8743 0.8743 0.8754 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 -0.0721 -0.1661 -0.1444 -0.3222 -0.2678 -0.2942 0.3271 -0.0668 0.0048 -0.3027 -0.3519 -0.1666 -0.1890 0.0280 -0.1480 -0.0716 0.1144 0.0448 -0.2154 -0.1914 0.3051 -0.0708 -0.2521 0.4448 0.2867 -0.2356 -0.1860 -0.1008 -0.1225 -0.1393 0.0819 0.0940 0.1077 0.0929 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