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:1.8277,-1.1204,2.2615;3.8157,-2.0706,.716;2.3806,-3.5596,1.2917;-3.8253,.141,.8755;1.9525,-2.107,-.3348;.4453,3.7899,-.831;-3.6272,-1.2914,-1.1343;-3.9616,.0827,-.5201;-2.1466,-1.59,-.9461;-3.9593,-1.2194,-2.6304;-4.5234,-2.3525,-.4967;-1.6859,-2.6165,-.1293;-1.1853,-.7854,-1.5605;-2.5916,.5915,1.3878;-.3323,-2.8283,.0962;.1672,-.9643,-1.3367;.5859,-1.9807,-.4955;-2.232,1.984,.9342;-1.0251,2.2099,.283;-3.1107,3.0402,1.145;-.6942,3.4886,-.1502;-2.7706,4.3126,.714;-1.5679,4.5461,.0681;2.517,-2.2986,.8568;1.4161,2.8497,-1.033;1.7025,2.482,-2.3393;2.1462,2.3224,.0241;2.7345,1.5879,-2.5888;3.1652,1.4197,-.2359;3.4631,1.0477,-1.5394;-3.3765,.8668,-1.0177;-5.0134,.2982,-.7367;-3.7241,-2.162,-3.1251;-5.0227,-1.0218,-2.7779;-3.4095,-.4311,-3.1457;-4.3334,-3.3423,-.9153;-5.5709,-2.1153,-.689;-4.4012,-2.4057,.5844;-2.3851,-3.2754,.3648;-1.4866,.0305,-2.2051;-2.7159,.5805,2.4734;-1.7683,-.0936,1.1591;-.0237,-3.6457,.7317;.8966,-.3086,-1.7954;-.3575,1.375,.1134;-4.0568,2.8664,1.6412;-3.4498,5.1385,.8809;-1.3036,5.5375,-.2755;1.1296,2.9105,-3.1515;1.9224,2.6178,1.0412;2.9633,1.3095,-3.6091;3.7338,1.0096,.5875;4.2608,.3441,-1.7339; 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 3698.9150550371 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 4.322e-06 Time for diagonalization 0.786 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.792 sec Total time needed 1.595 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:1.8277,-1.1204,2.2615;3.8157,-2.0706,.716;2.3806,-3.5596,1.2917;-3.8254,.141,.8755;1.9525,-2.107,-.3348;.4453,3.7899,-.831;-3.6272,-1.2914,-1.1343;-3.9616,.0827,-.5201;-2.1466,-1.59,-.9461;-3.9593,-1.2194,-2.6304;-4.5234,-2.3525,-.4967;-1.6859,-2.6165,-.1293;-1.1853,-.7854,-1.5605;-2.5916,.5915,1.3878;-.3323,-2.8283,.0962;.1672,-.9643,-1.3367;.5859,-1.9807,-.4955;-2.232,1.984,.9342;-1.0251,2.2099,.283;-3.1107,3.0402,1.145;-.6942,3.4886,-.1502;-2.7706,4.3126,.714;-1.5679,4.5461,.0681;2.517,-2.2986,.8568;1.4161,2.8497,-1.033;1.7025,2.482,-2.3393;2.1462,2.3224,.0241;2.7345,1.5879,-2.5888;3.1652,1.4197,-.2359;3.4631,1.0477,-1.5394;-3.3765,.8668,-1.0177;-5.0134,.2982,-.7367;-3.7241,-2.162,-3.1251;-5.0227,-1.0218,-2.7779;-3.4095,-.4311,-3.1457;-4.3334,-3.3423,-.9153;-5.5709,-2.1153,-.689;-4.4012,-2.4057,.5844;-2.3851,-3.2754,.3648;-1.4866,.0305,-2.2051;-2.7159,.5805,2.4734;-1.7683,-.0936,1.1591;-.0237,-3.6457,.7317;.8966,-.3086,-1.7954;-.3575,1.375,.1134;-4.0568,2.8664,1.6412;-3.4498,5.1385,.8809;-1.3036,5.5375,-.2755;1.1296,2.9105,-3.1515;1.9224,2.6178,1.0412;2.9633,1.3095,-3.6091;3.7338,1.0096,.5875;4.2608,.3441,-1.7339; 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:1.8277,-1.1204,2.2615;3.8157,-2.0706,.716;2.3806,-3.5596,1.2917;-3.8253,.141,.8755;1.9525,-2.107,-.3348;.4453,3.7899,-.831;-3.6272,-1.2914,-1.1343;-3.9616,.0827,-.5201;-2.1466,-1.59,-.9461;-3.9593,-1.2194,-2.6304;-4.5234,-2.3525,-.4967;-1.6859,-2.6165,-.1293;-1.1853,-.7854,-1.5605;-2.5916,.5915,1.3878;-.3323,-2.8283,.0962;.1672,-.9643,-1.3367;.5859,-1.9807,-.4955;-2.232,1.984,.9342;-1.0251,2.2099,.283;-3.1107,3.0402,1.145;-.6942,3.4886,-.1502;-2.7706,4.3126,.714;-1.5679,4.5461,.0681;2.517,-2.2986,.8568;1.4161,2.8497,-1.033;1.7025,2.482,-2.3393;2.1462,2.3224,.0241;2.7345,1.5879,-2.5888;3.1652,1.4197,-.2359;3.4631,1.0477,-1.5394;-3.3765,.8668,-1.0177;-5.0134,.2982,-.7367;-3.7241,-2.162,-3.1251;-5.0227,-1.0218,-2.7779;-3.4095,-.4311,-3.1457;-4.3334,-3.3423,-.9153;-5.5709,-2.1153,-.689;-4.4012,-2.4057,.5844;-2.3851,-3.2754,.3648;-1.4866,.0305,-2.2051;-2.7159,.5805,2.4734;-1.7683,-.0936,1.1591;-.0237,-3.6457,.7317;.8966,-.3086,-1.7954;-.3575,1.375,.1134;-4.0568,2.8664,1.6412;-3.4498,5.1385,.8809;-1.3036,5.5375,-.2755;1.1296,2.9105,-3.1515;1.9224,2.6178,1.0412;2.9633,1.3095,-3.6091;3.7338,1.0096,.5875;4.2608,.3441,-1.7339; 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158.2040 158.6119 159.1056 159.2003 159.4616 159.8681 160.1086 160.4248 160.6031 161.1226 161.3345 161.9132 162.8455 162.8918 164.0065 164.6884 164.9158 165.5879 166.0570 166.6009 167.6572 167.9419 169.3614 171.0746 171.9704 172.9139 174.2322 174.4500 175.3165 176.7331 177.0420 177.5007 180.0260 182.5892 184.3417 185.3541 185.5068 187.2693 187.7611 188.4092 188.4108 188.5227 188.6274 188.7094 189.7241 189.9860 190.0984 190.5681 191.3896 191.5218 192.7316 194.7199 196.0101 196.2264 197.0962 197.9639 200.2748 201.2866 201.6391 202.7090 203.0012 204.7768 206.4073 207.1587 207.6720 208.1277 210.9871 228.2068 230.0699 232.0829 232.7134 239.9263 241.8907 244.7661 245.3964 247.2621 248.0997 621.6522 622.8487 623.7202 624.8996 628.4556 631.3217 632.8286 633.7682 634.3938 634.6408 635.1407 635.6449 636.2746 636.7973 637.3036 637.8713 639.0779 642.0029 642.8227 647.9443 650.9851 657.5110 657.8154 658.5522 1210.6881 1211.0705 1215.9884 1558.2695 1560.5070 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 -0.083426 -0.145870 -0.155111 -0.326236 -0.243126 -0.296452 0.313326 -0.075160 -0.020430 -0.310063 -0.349115 -0.150906 -0.250017 0.113449 -0.070533 -0.112959 0.080133 -0.042253 -0.172149 -0.214627 0.292772 -0.070099 -0.224287 0.440431 0.273450 -0.233066 -0.149876 -0.075610 -0.146817 -0.144006 0.096253 0.100866 0.105043 0.094404 0.092585 0.102850 0.090044 0.103752 0.119974 0.112687 0.102015 0.056668 0.133051 0.140985 0.081955 0.118005 0.123424 0.122906 0.123850 0.131459 0.129764 0.138754 0.127340 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 35.0834 9.1459 9.1551 8.3262 8.2431 8.2965 5.6867 6.0752 6.0204 6.3101 6.3491 6.1509 6.2500 5.8866 6.0705 6.1130 5.9199 6.0423 6.1721 6.2146 5.7072 6.0701 6.2243 5.5596 5.7266 6.2331 6.1499 6.0756 6.1468 6.1440 0.9037 0.8991 0.8950 0.9056 0.9074 0.8972 0.9100 0.8962 0.8800 0.8873 0.8980 0.9433 0.8669 0.8590 0.9180 0.8820 0.8766 0.8771 0.8761 0.8685 0.8702 0.8612 0.8727 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 -0.0834 -0.1459 -0.1551 -0.3262 -0.2431 -0.2965 0.3133 -0.0752 -0.0204 -0.3101 -0.3491 -0.1509 -0.2500 0.1134 -0.0705 -0.1130 0.0801 -0.0423 -0.1721 -0.2146 0.2928 -0.0701 -0.2243 0.4404 0.2734 -0.2331 -0.1499 -0.0756 -0.1468 -0.1440 0.0963 0.1009 0.1050 0.0944 0.0926 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