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 Br Br Br Br O O O N 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 1 1 1 1 2 2 2 3 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 5 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:3.7685,.5225,-.7545;3.0225,-1.1647,2.1832;.9671,-2.9272,.5978;3.9646,-2.869,-.2886;-2.5723,-.5615,-.1786;-1.4337,.4555,1.469;-5.0615,3.6231,-1.6633;-4.5144,-3.0405,.8602;.3609,1.1713,-1.0614;1.0427,.229,-.1193;-.3488,-.0877,-.5931;2.1993,-.6309,-.5369;.7239,1.205,-2.5276;-.0425,2.5242,-.5277;-1.465,-.0244,.3712;2.5293,-1.7851,.4259;-3.7696,-.5511,.5834;-4.8149,.3216,-.0811;-4.1926,-1.9463,.7261;-4.4224,1.5674,-.5624;-6.1414,-.0708,-.1598;-5.367,2.4149,-1.1228;-7.0761,.7893,-.7215;-6.7008,2.0285,-1.2006;-3.9303,4.2977,-1.298;-3.0924,4.7447,-2.3088;-3.6562,4.5959,.0308;-1.9794,5.5078,-1.9871;-2.5339,5.3485,.3394;-1.6935,5.8094,-.6643;1.1009,.5908,.9025;-.4615,-.8508,-1.3549;2.0223,-1.0795,-1.5176;1.5646,1.8765,-2.7018;.9896,.2285,-2.9324;-.1239,1.5725,-3.1075;-.2704,2.5142,.5356;.7712,3.234,-.6822;-.9154,2.9102,-1.0578;-3.5661,-.1655,1.5885;-3.3878,1.88,-.5079;-6.4568,-1.0391,.2052;-8.1117,.4841,-.7857;-7.4255,2.6996,-1.642;-3.325,4.5077,-3.3388;-4.3175,4.2533,.8164;-1.3317,5.8633,-2.7775;-2.3224,5.5834,1.3741;-.8238,6.4023,-.4159; 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 1715 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 322 Dim 1264 ENuc 5610.9311188170 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 5.678e-06 Time for diagonalization 0.591 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.548 sec Total time needed 1.153 sec 35 35 35 35 8 8 8 7 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 1 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:3.7685,.5225,-.7545;3.0225,-1.1647,2.1832;.9671,-2.9272,.5978;3.9646,-2.869,-.2886;-2.5723,-.5615,-.1786;-1.4337,.4555,1.469;-5.0615,3.6231,-1.6633;-4.5144,-3.0405,.8602;.3609,1.1713,-1.0614;1.0427,.229,-.1193;-.3488,-.0877,-.5931;2.1993,-.6309,-.5369;.7239,1.205,-2.5276;-.0425,2.5242,-.5277;-1.465,-.0244,.3712;2.5293,-1.7851,.4259;-3.7696,-.5511,.5834;-4.8149,.3216,-.0811;-4.1926,-1.9463,.7261;-4.4224,1.5674,-.5624;-6.1414,-.0708,-.1598;-5.367,2.4149,-1.1228;-7.0761,.7893,-.7215;-6.7008,2.0285,-1.2006;-3.9303,4.2977,-1.298;-3.0925,4.7447,-2.3088;-3.6562,4.5959,.0308;-1.9794,5.5078,-1.9871;-2.5339,5.3485,.3394;-1.6935,5.8094,-.6643;1.1009,.5908,.9025;-.4615,-.8508,-1.3549;2.0223,-1.0795,-1.5176;1.5646,1.8765,-2.7018;.9896,.2285,-2.9324;-.1239,1.5725,-3.1075;-.2704,2.5142,.5356;.7712,3.234,-.6822;-.9154,2.9102,-1.0578;-3.5661,-.1655,1.5885;-3.3878,1.88,-.5079;-6.4568,-1.0391,.2052;-8.1117,.4841,-.7857;-7.4255,2.6996,-1.642;-3.325,4.5077,-3.3388;-4.3175,4.2533,.8164;-1.3317,5.8633,-2.7775;-2.3224,5.5834,1.3741;-.8238,6.4023,-.4159; 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 4 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:3.7685,.5225,-.7545;3.0225,-1.1647,2.1832;.9671,-2.9272,.5978;3.9646,-2.869,-.2886;-2.5723,-.5615,-.1786;-1.4337,.4555,1.469;-5.0615,3.6231,-1.6633;-4.5144,-3.0405,.8602;.3609,1.1713,-1.0614;1.0427,.229,-.1193;-.3488,-.0877,-.5931;2.1993,-.6309,-.5369;.7239,1.205,-2.5276;-.0425,2.5242,-.5277;-1.465,-.0244,.3712;2.5293,-1.7851,.4259;-3.7696,-.5511,.5834;-4.8149,.3216,-.0811;-4.1926,-1.9463,.7261;-4.4224,1.5674,-.5624;-6.1414,-.0708,-.1598;-5.367,2.4149,-1.1228;-7.0761,.7893,-.7215;-6.7008,2.0285,-1.2006;-3.9303,4.2977,-1.298;-3.0924,4.7447,-2.3088;-3.6562,4.5959,.0308;-1.9794,5.5078,-1.9871;-2.5339,5.3485,.3394;-1.6935,5.8094,-.6643;1.1009,.5908,.9025;-.4615,-.8508,-1.3549;2.0223,-1.0795,-1.5176;1.5646,1.8765,-2.7018;.9896,.2285,-2.9324;-.1239,1.5725,-3.1075;-.2704,2.5142,.5356;.7712,3.234,-.6822;-.9154,2.9102,-1.0578;-3.5661,-.1655,1.5885;-3.3878,1.88,-.5079;-6.4568,-1.0391,.2052;-8.1117,.4841,-.7857;-7.4255,2.6996,-1.642;-3.325,4.5077,-3.3388;-4.3175,4.2533,.8164;-1.3317,5.8633,-2.7775;-2.3224,5.5834,1.3741;-.8238,6.4023,-.4159; 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124.1833 124.2192 124.5918 124.6799 125.0966 125.1728 125.2450 125.6282 125.9827 126.0985 126.2733 126.4989 126.9232 127.3931 127.5506 127.8061 127.8825 128.2731 128.3861 128.4577 128.6430 128.6966 128.9987 129.1237 129.4163 129.5282 129.6690 129.8647 130.1124 130.1961 130.3065 130.4679 130.6058 130.7124 130.9339 131.0936 131.3777 131.4920 131.7856 131.9085 131.9592 132.0915 132.3403 132.5289 132.5939 132.7053 133.2326 133.8718 134.2563 134.4378 134.6240 134.7359 135.0943 135.1902 135.4596 135.7584 135.9897 136.0597 136.7120 136.8300 137.6000 137.6789 137.8201 137.9868 138.1766 138.3579 138.9957 139.2780 139.4377 139.6633 139.8511 140.0863 140.5150 140.5943 140.9444 141.2876 141.4711 141.8685 142.0603 142.7470 143.0852 143.2177 143.5300 143.9542 143.9793 144.1145 144.4118 144.7040 144.8640 145.1157 145.5359 145.6848 146.1026 146.1599 146.2835 146.5964 146.9066 147.0380 147.3296 147.3792 147.5915 147.9816 148.1026 148.3035 148.5767 148.9856 149.2075 149.6322 149.9112 149.9767 150.3269 150.3626 150.7726 151.3251 151.7423 152.0574 152.1743 152.6679 152.9206 153.3345 154.0873 154.2998 154.7242 154.9989 155.0535 155.4881 155.7885 156.3668 156.7751 157.0394 157.1989 157.4955 157.5868 158.0758 158.8310 159.0294 159.4550 159.7614 159.9489 159.9679 160.5832 160.8389 161.8000 161.8741 162.2784 162.8275 163.2693 164.4199 165.0628 167.2269 168.1022 168.9023 169.7620 172.2831 172.5800 173.0083 173.2394 174.6435 175.7257 177.3099 177.9093 179.4934 181.2418 183.2829 184.7054 185.1741 186.6355 187.2971 188.7833 189.5711 191.6876 192.6464 194.5033 195.5816 196.4803 198.3322 201.7570 204.4346 206.6289 207.0846 209.8505 211.4917 211.8694 212.8696 605.0838 618.6107 621.4889 625.5869 627.2259 630.9052 631.8480 632.2601 633.1985 634.1451 634.6264 635.2246 636.5021 636.8890 637.7223 639.7027 642.5425 642.8311 648.1252 651.2810 657.2695 658.0537 876.8400 1200.9293 1213.2009 1215.1564 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 Br Br Br Br O O O N 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 -0.061772 0.001094 -0.001394 0.007314 -0.260554 -0.355614 -0.292073 -0.000996 0.116143 -0.069599 -0.169082 -0.182858 -0.254249 -0.240256 0.332737 0.034991 0.354564 -0.040520 -0.267249 -0.158431 -0.181719 0.259154 -0.068576 -0.218221 0.229624 -0.179845 -0.164718 -0.107626 -0.105148 -0.146888 0.122146 0.103779 0.149063 0.100795 0.078581 0.104574 0.106805 0.100948 0.046173 0.135026 0.110618 0.127897 0.130076 0.128196 0.126291 0.134826 0.127020 0.130288 0.128663 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 Br Br Br Br O O O N 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 35.0618 34.9989 35.0014 34.9927 8.2606 8.3556 8.2921 7.0010 5.8839 6.0696 6.1691 6.1829 6.2542 6.2403 5.6673 5.9650 5.6454 6.0405 6.2672 6.1584 6.1817 5.7408 6.0686 6.2182 5.7704 6.1798 6.1647 6.1076 6.1051 6.1469 0.8779 0.8962 0.8509 0.8992 0.9214 0.8954 0.8932 0.8991 0.9538 0.8650 0.8894 0.8721 0.8699 0.8718 0.8737 0.8652 0.8730 0.8697 0.8713 35.0000 35.0000 35.0000 35.0000 8.0000 8.0000 8.0000 7.0000 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 -0.0618 0.0011 -0.0014 0.0073 -0.2606 -0.3556 -0.2921 -0.0010 0.1161 -0.0696 -0.1691 -0.1829 -0.2542 -0.2403 0.3327 0.0350 0.3546 -0.0405 -0.2672 -0.1584 -0.1817 0.2592 -0.0686 -0.2182 0.2296 -0.1798 -0.1647 -0.1076 -0.1051 -0.1469 0.1221 0.1038 0.1491 0.1008 0.0786 0.1046 0.1068 0.1009 0.0462 0.1350 0.1106 0.1279 0.1301 0.1282 0.1263 0.1348 0.1270 0.1303 0.1287 1.2026 1.2344 1.2388 1.2401 2.1130 2.1518 2.1232 3.1137 3.8484 3.7199 3.9199 4.1192 3.9041 3.8966 4.2292 4.3589 3.7861 3.8962 4.0409 3.9461 3.9963 3.8132 3.9671 4.0368 3.8085 3.9859 3.9584 3.8937 3.9011 3.9098 1.0443 1.0298 1.0031 1.0077 1.0088 1.0042 1.0191 1.0081 1.0123 1.0238 1.0013 1.0228 0.9996 1.0140 1.0132 1.0023 1.0003 0.9998 1.0011 1.2026 1.2344 1.2388 1.2401 2.1130 2.1518 2.1232 3.1137 3.8484 3.7199 3.9199 4.1192 3.9041 3.8966 4.2292 4.3589 3.7861 3.8962 4.0409 3.9461 3.9963 3.8132 3.9671 4.0368 3.8085 3.9859 3.9584 3.8937 3.9011 3.9098 1.0443 1.0298 1.0031 1.0077 1.0088 1.0042 1.0191 1.0081 1.0123 1.0238 1.0013 1.0228 0.9996 1.0140 1.0132 1.0023 1.0003 0.9998 1.0011 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 1.0781 1.1012 1.0877 1.1209 1.1269 0.8625 1.9884 1.0143 0.9256 3.0532 0.9645 0.8485 0.9559 0.9409 0.9483 0.8902 0.9627 1.0182 1.0146 0.9828 0.9998 0.9933 0.9848 0.9885 0.9886 0.9864 0.9922 0.9608 0.9038 0.9865 1.3866 1.4341 1.3766 0.9470 1.4430 0.9386 1.3867 1.4706 0.9747 0.9689 1.4150 1.3829 1.4154 0.9814 1.4274 0.9705 1.4065 0.9851 1.4031 0.9787 0.9890 0 11 1 15 2 15 3 15 4 14 4 16 5 14 6 21 6 24 7 18 8 9 8 10 8 12 8 13 9 10 9 11 9 30 10 14 10 31 11 15 11 32 12 33 12 34 12 35 13 36 13 37 13 38 16 17 16 18 16 39 17 19 17 20 19 21 19 40 20 22 20 41 21 23 22 23 22 42 23 43 24 25 24 26 25 27 25 44 26 28 26 45 27 29 27 46 28 29 28 47 29 48 -0.032064302 -11427.145910828005 -142.02723 141.93691 -0.09032 98.45652 -96.70559 1.75093 -33.29252 32.41016 -0.88235 1.96277 4.98895