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:3.5632,-1.2168,1.9683;2.0611,-3.6077,-.0757;1.3204,-1.3198,-2.0935;4.3095,-1.7902,-1.3148;-2.072,.4376,-.6524;-1.9444,-1.2148,.8511;-5.7393,4.0485,.8163;-3.8775,.7909,-3.4004;.4941,.4561,1.9072;.953,-.7027,1.0832;-.0773,.2416,.5161;2.3339,-.7895,.5035;1.3644,1.6822,2.062;-.3187,.1582,3.1434;-1.4419,-.2797,.291;2.5003,-1.8151,-.631;-3.4232,.0754,-.9296;-4.3724,.7412,.0358;-3.6657,.485,-2.3141;-4.5984,2.1098,-.0552;-4.9767,-.0091,1.0332;-5.4366,2.7253,.8632;-5.8214,.617,1.9384;-6.0502,1.9787,1.8634;-4.8416,4.9341,.2846;-5.2885,5.8001,-.7002;-3.5358,5.0051,.7528;-4.4194,6.7498,-1.2173;-2.6748,5.9508,.2201;-3.1113,6.8259,-.7648;.5487,-1.6569,1.4063;.2531,.9615,-.2236;2.6621,.1752,.1085;1.924,1.9335,1.161;.7447,2.5468,2.3037;2.0814,1.5492,2.8725;.3534,.0231,3.992;-.987,.9885,3.3771;-.9211,-.7412,3.0498;-3.5451,-1.0108,-.878;-4.1366,2.6881,-.8469;-4.7824,-1.07,1.1106;-6.2982,.0384,2.718;-6.7053,2.4727,2.5687;-6.3092,5.7297,-1.0519;-3.1965,4.3309,1.5289;-4.7685,7.4277,-1.9845;-1.6575,6.0077,.584;-2.4356,7.564,-1.1749; 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 5531.6576028215 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 6.997e-06 Time for diagonalization 0.667 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.574 sec Total time needed 1.255 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:3.5632,-1.2168,1.9683;2.0611,-3.6077,-.0757;1.3204,-1.3198,-2.0935;4.3095,-1.7902,-1.3148;-2.072,.4376,-.6524;-1.9444,-1.2148,.8511;-5.7393,4.0485,.8163;-3.8775,.7909,-3.4004;.4941,.4561,1.9072;.953,-.7027,1.0832;-.0773,.2416,.5161;2.3339,-.7895,.5035;1.3644,1.6822,2.062;-.3187,.1582,3.1434;-1.4419,-.2797,.291;2.5003,-1.8151,-.631;-3.4232,.0754,-.9296;-4.3724,.7412,.0358;-3.6657,.485,-2.3141;-4.5984,2.1098,-.0552;-4.9767,-.0091,1.0332;-5.4366,2.7253,.8632;-5.8214,.617,1.9384;-6.0502,1.9787,1.8634;-4.8416,4.9341,.2846;-5.2885,5.8001,-.7002;-3.5358,5.0051,.7528;-4.4194,6.7498,-1.2173;-2.6748,5.9508,.2201;-3.1113,6.8259,-.7648;.5487,-1.6569,1.4063;.2531,.9615,-.2236;2.6621,.1752,.1085;1.924,1.9335,1.161;.7447,2.5468,2.3037;2.0814,1.5492,2.8724;.3534,.0231,3.992;-.987,.9885,3.3771;-.9211,-.7412,3.0498;-3.5451,-1.0108,-.878;-4.1366,2.6881,-.8469;-4.7824,-1.07,1.1106;-6.2982,.0384,2.718;-6.7053,2.4727,2.5687;-6.3092,5.7297,-1.0519;-3.1965,4.3309,1.5289;-4.7685,7.4277,-1.9845;-1.6575,6.0077,.584;-2.4356,7.564,-1.1749; 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:3.5632,-1.2168,1.9683;2.0611,-3.6077,-.0757;1.3204,-1.3198,-2.0935;4.3095,-1.7902,-1.3148;-2.072,.4376,-.6524;-1.9444,-1.2148,.8511;-5.7393,4.0485,.8163;-3.8775,.7909,-3.4004;.4941,.4561,1.9072;.953,-.7027,1.0832;-.0773,.2416,.5161;2.3339,-.7895,.5035;1.3644,1.6822,2.062;-.3187,.1582,3.1434;-1.4419,-.2797,.291;2.5003,-1.8151,-.631;-3.4232,.0754,-.9296;-4.3724,.7412,.0358;-3.6657,.485,-2.3141;-4.5984,2.1098,-.0552;-4.9767,-.0091,1.0332;-5.4366,2.7253,.8632;-5.8214,.617,1.9384;-6.0502,1.9787,1.8634;-4.8416,4.9341,.2846;-5.2885,5.8001,-.7002;-3.5358,5.0051,.7528;-4.4194,6.7498,-1.2173;-2.6748,5.9508,.2201;-3.1113,6.8259,-.7648;.5487,-1.6569,1.4063;.2531,.9615,-.2236;2.6621,.1752,.1085;1.924,1.9335,1.161;.7447,2.5468,2.3037;2.0814,1.5492,2.8725;.3534,.0231,3.992;-.987,.9885,3.3771;-.9211,-.7412,3.0498;-3.5451,-1.0108,-.878;-4.1366,2.6881,-.8469;-4.7824,-1.07,1.1106;-6.2982,.0384,2.718;-6.7053,2.4727,2.5687;-6.3092,5.7297,-1.0519;-3.1965,4.3309,1.5289;-4.7685,7.4277,-1.9845;-1.6575,6.0077,.584;-2.4356,7.564,-1.1749; 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124.0311 124.1440 124.3048 124.5950 125.0723 125.1622 125.5591 125.7054 125.7948 126.3337 126.4037 126.8539 127.2003 127.4377 127.6542 127.9053 127.9158 128.0947 128.4599 128.6061 128.7414 128.8546 129.0562 129.1384 129.2127 129.4350 129.5893 129.8320 129.9695 130.1417 130.5345 130.6319 130.7986 130.8757 130.9937 131.2123 131.5482 131.6180 131.8565 131.9426 132.1106 132.1831 132.5220 132.6379 132.7219 133.1580 133.3602 133.6946 133.7621 134.0033 134.4512 134.6594 134.7632 134.9182 135.3602 135.5843 135.9304 136.4893 136.5249 136.9106 137.4432 137.6470 137.7620 137.9525 138.2398 138.3405 138.8295 138.9624 139.3519 139.4686 139.5162 140.0491 140.3111 140.4629 140.9936 141.4833 141.8345 142.2006 142.4288 143.0276 143.3097 143.7966 143.9782 144.0573 144.1352 144.3025 144.4479 144.6838 144.9186 145.1637 145.6491 145.6798 145.8805 146.0541 146.3063 146.7545 147.0197 147.2810 147.4507 147.6352 147.8222 148.0871 148.2366 148.4331 148.8092 148.8919 149.2695 149.6840 149.8592 150.1247 150.4397 150.5883 150.9515 151.7197 151.9313 151.9610 152.4234 152.5559 153.2278 153.7004 154.1717 154.4815 155.2191 155.3963 155.5194 155.6206 155.9177 156.7770 156.8792 156.9521 157.2484 157.4549 157.6707 158.5097 158.7490 159.1488 159.3069 159.9095 160.1389 160.5056 160.5846 161.7642 162.0244 162.0959 162.4454 163.2573 164.1606 165.5880 167.2828 167.8977 168.9474 169.5980 172.2810 172.5532 172.6722 172.8554 174.2753 175.7974 177.2083 178.7976 179.2658 181.0348 182.3875 185.1288 186.0375 186.7035 187.2688 189.1322 189.7413 191.8255 192.5261 193.4728 195.8026 196.3969 198.9394 201.7058 205.0563 206.3812 206.6627 209.8890 211.3504 211.9301 212.8522 604.9322 618.5195 620.1419 625.3372 626.7534 630.5236 631.6433 631.9145 632.1886 634.0258 634.5372 635.1384 636.4336 636.7262 637.3812 639.5135 642.3299 642.9668 647.5593 650.4720 657.1108 658.0608 876.8857 1200.7883 1212.9345 1215.0268 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 -0.059980 0.002307 -0.004324 0.008909 -0.255809 -0.381261 -0.296209 0.000516 0.074768 -0.083508 -0.171631 -0.172689 -0.243569 -0.245330 0.384350 0.032872 0.323447 -0.008490 -0.268176 -0.153105 -0.135383 0.197646 -0.092915 -0.197138 0.219623 -0.187337 -0.156123 -0.095759 -0.112196 -0.134914 0.122641 0.103076 0.151160 0.075843 0.100128 0.100931 0.095863 0.089596 0.101225 0.123402 0.132849 0.119308 0.129376 0.130588 0.127556 0.127707 0.127683 0.125153 0.127326 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 35.0600 34.9977 35.0043 34.9911 8.2558 8.3813 8.2962 6.9995 5.9252 6.0835 6.1716 6.1727 6.2436 6.2453 5.6157 5.9671 5.6766 6.0085 6.2682 6.1531 6.1354 5.8024 6.0929 6.1971 5.7804 6.1873 6.1561 6.0958 6.1122 6.1349 0.8774 0.8969 0.8488 0.9242 0.8999 0.8991 0.9041 0.9104 0.8988 0.8766 0.8672 0.8807 0.8706 0.8694 0.8724 0.8723 0.8723 0.8748 0.8727 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 -0.0600 0.0023 -0.0043 0.0089 -0.2558 -0.3813 -0.2962 0.0005 0.0748 -0.0835 -0.1716 -0.1727 -0.2436 -0.2453 0.3843 0.0329 0.3234 -0.0085 -0.2682 -0.1531 -0.1354 0.1976 -0.0929 -0.1971 0.2196 -0.1873 -0.1561 -0.0958 -0.1122 -0.1349 0.1226 0.1031 0.1512 0.0758 0.1001 0.1009 0.0959 0.0896 0.1012 0.1234 0.1328 0.1193 0.1294 0.1306 0.1276 0.1277 0.1277 0.1252 0.1273 1.2040 1.2361 1.2374 1.2413 2.1338 2.1241 2.1116 3.1182 3.8824 3.7125 3.9484 4.1083 3.9028 3.9059 4.1721 4.3504 3.8313 3.6843 4.0325 3.9623 3.9834 3.8827 3.9578 4.0311 3.8368 4.0422 3.9620 3.9380 3.9456 3.9629 1.0443 1.0277 1.0022 1.0091 1.0054 1.0090 1.0033 1.0025 1.0217 1.0178 1.0146 1.0212 0.9992 1.0111 1.0124 1.0047 0.9990 1.0003 1.0000 1.2040 1.2361 1.2374 1.2413 2.1338 2.1241 2.1116 3.1182 3.8824 3.7125 3.9484 4.1083 3.9028 3.9059 4.1721 4.3504 3.8313 3.6843 4.0325 3.9623 3.9834 3.8827 3.9578 4.0311 3.8368 4.0422 3.9620 3.9380 3.9456 3.9629 1.0443 1.0277 1.0022 1.0091 1.0054 1.0090 1.0033 1.0025 1.0217 1.0178 1.0146 1.0212 0.9992 1.0111 1.0124 1.0047 0.9990 1.0003 1.0000 -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 -0.0000 1.0765 1.1013 1.0851 1.1224 1.1432 0.8729 1.9314 1.0072 0.9236 3.0601 0.9553 0.8821 0.9528 0.9583 0.9202 0.8921 0.9684 1.0202 1.0203 0.9768 0.9990 0.9859 0.9891 0.9925 0.9871 0.9901 0.9834 0.9130 0.9214 1.0016 1.3780 1.3788 1.4008 0.9321 1.4422 0.9688 1.4026 1.4612 0.9756 0.9693 1.4344 1.3831 1.4329 0.9696 1.4345 0.9639 1.4322 0.9724 1.4321 0.9719 0.9752 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 -0.029370869 -11427.143973644583 -140.29591 140.48381 0.18790 110.79202 -109.92688 0.86513 33.04012 -31.70240 1.33772 1.60414 4.07740