Orca 5.0.2 RELEASE 1 2 3 4 5 6 17s13p8d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p4d1f 5s5p3d1f 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 Cl Cl O O N N N N N 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 1 1 2 2 3 3 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 584.9710000000002 AuxInfo=1/0/N:16,32,30,13,14,31,20,23,26,15,12,22,18,21,29,25,28,19,27,17,24,1,2,3,4,11,7,8,10,9,5,6/E:(4,5)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2,29.2,31.1,32.1/rA:49nBrBrClClO1O1NNNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;;s12;s12s13;s7s12;s15;s5s7;s17;s8s18;s18;s1s19;s3s20;s21s22;s6s8;s9s24;s25;s9s11;s2s10s26;s4s27;s29;s11;s30s31;s12;s13;s13;s14;s14;s15;s16;s16;s16;s7;s20;s8;s23;s26;s30;s31;s32;/rC:-3.5302,1.887,1.9368;4.662,.3489,3.4685;-6.0744,-1.0561,-1.9443;3.6269,.3706,-1.5525;-.0857,-.3394,-1.9731;-.4248,-1.5157,1.3096;-.7663,-2.4816,-1.6761;-1.0469,.5728,.6872;1.9215,1.1105,.8232;3.1281,1.2831,1.3604;.6288,2.6401,-.3588;.1511,-4.5228,-2.5703;-.5379,-4.7685,-3.8747;.9082,-5.1229,-3.7118;.4614,-3.1124,-2.1395;1.5591,-3.0788,-1.0829;-.9074,-1.1486,-1.5874;-2.2222,-.7012,-1.0095;-2.24,.1921,.0636;-3.4023,-1.1029,-1.6122;-3.4662,.6896,.4927;-4.6082,-.5813,-1.1708;-4.653,.324,-.127;-.1588,-.3458,1.1446;1.1928,.1632,1.4829;1.9865,-.2877,2.5047;1.6327,1.79,-.3824;3.1662,.4577,2.3752;2.3905,1.551,-1.524;2.0856,2.2669,-2.6684;.3226,3.3087,-1.4595;1.0373,3.1674,-2.6359;-.093,-5.199,-1.7545;-1.2602,-5.5718,-3.9365;-.7859,-3.9067,-4.4818;1.6435,-4.5048,-4.2122;1.1807,-6.1683,-3.6562;.7948,-2.544,-3.012;1.8329,-2.0571,-.8274;2.4505,-3.5833,-1.4565;1.2402,-3.5799,-.1687;-1.3949,-3.0472,-1.1276;-3.3809,-1.7917,-2.4461;-.7528,1.5425,.615;-5.5987,.7259,.2077;1.7416,-1.0401,3.2335;2.6526,2.1027,-3.574;-.5216,3.9833,-1.3944;.768,3.736,-3.5145; 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 1777 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 298 Dim 1286 ENuc 4873.8275114129 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 4.453e-06 Time for diagonalization 0.358 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.340 sec Total time needed 0.707 sec 35 35 17 17 8 8 7 7 7 7 7 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 1 584.9710000000002 AuxInfo=1/0/N:16,32,30,13,14,31,20,23,26,15,12,22,18,21,29,25,28,19,27,17,24,1,2,3,4,11,7,8,10,9,5,6/E:(4,5)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2,29.2,31.1,32.1/rA:49nBrBrClClO1O1NNNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;;s12;s12s13;s7s12;s15;s5s7;s17;s8s18;s18;s1s19;s3s20;s21s22;s6s8;s9s24;s25;s9s11;s2s10s26;s4s27;s29;s11;s30s31;s12;s13;s13;s14;s14;s15;s16;s16;s16;s7;s20;s8;s23;s26;s30;s31;s32;/rC:-3.5302,1.887,1.9368;4.662,.3489,3.4685;-6.0744,-1.0561,-1.9443;3.6269,.3706,-1.5525;-.0857,-.3394,-1.9731;-.4248,-1.5157,1.3096;-.7663,-2.4816,-1.6761;-1.0469,.5728,.6872;1.9215,1.1105,.8232;3.1281,1.2831,1.3604;.6288,2.6401,-.3588;.1511,-4.5228,-2.5703;-.5379,-4.7685,-3.8747;.9082,-5.1229,-3.7118;.4614,-3.1124,-2.1395;1.5591,-3.0788,-1.0829;-.9074,-1.1486,-1.5874;-2.2222,-.7012,-1.0095;-2.24,.1921,.0636;-3.4023,-1.1029,-1.6122;-3.4662,.6896,.4927;-4.6082,-.5813,-1.1708;-4.653,.324,-.127;-.1588,-.3458,1.1446;1.1928,.1632,1.4829;1.9865,-.2877,2.5047;1.6327,1.79,-.3824;3.1662,.4577,2.3752;2.3905,1.551,-1.524;2.0856,2.2669,-2.6684;.3226,3.3087,-1.4595;1.0373,3.1674,-2.6359;-.093,-5.199,-1.7545;-1.2602,-5.5718,-3.9365;-.7859,-3.9067,-4.4818;1.6435,-4.5048,-4.2122;1.1807,-6.1683,-3.6562;.7948,-2.5441,-3.012;1.8329,-2.0571,-.8274;2.4505,-3.5833,-1.4565;1.2402,-3.5799,-.1687;-1.3949,-3.0472,-1.1276;-3.3809,-1.7917,-2.4461;-.7528,1.5425,.615;-5.5987,.7259,.2077;1.7416,-1.0401,3.2335;2.6526,2.1027,-3.574;-.5216,3.9833,-1.3944;.768,3.736,-3.5145; 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 4 584.9710000000002 AuxInfo=1/0/N:16,32,30,13,14,31,20,23,26,15,12,22,18,21,29,25,28,19,27,17,24,1,2,3,4,11,7,8,10,9,5,6/E:(4,5)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2,29.2,31.1,32.1/rA:49nBrBrClClO1O1NNNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;;s12;s12s13;s7s12;s15;s5s7;s17;s8s18;s18;s1s19;s3s20;s21s22;s6s8;s9s24;s25;s9s11;s2s10s26;s4s27;s29;s11;s30s31;s12;s13;s13;s14;s14;s15;s16;s16;s16;s7;s20;s8;s23;s26;s30;s31;s32;/rC:-3.5302,1.887,1.9368;4.662,.3489,3.4685;-6.0744,-1.0561,-1.9443;3.6269,.3706,-1.5525;-.0857,-.3394,-1.9731;-.4248,-1.5157,1.3096;-.7663,-2.4816,-1.6761;-1.0469,.5728,.6872;1.9215,1.1105,.8232;3.1281,1.2831,1.3604;.6288,2.6401,-.3588;.1511,-4.5228,-2.5703;-.5379,-4.7685,-3.8747;.9082,-5.1229,-3.7118;.4614,-3.1124,-2.1395;1.5591,-3.0788,-1.0829;-.9074,-1.1486,-1.5874;-2.2222,-.7012,-1.0095;-2.24,.1921,.0636;-3.4023,-1.1029,-1.6122;-3.4662,.6896,.4927;-4.6082,-.5813,-1.1708;-4.653,.324,-.127;-.1588,-.3458,1.1446;1.1928,.1632,1.4829;1.9865,-.2877,2.5047;1.6327,1.79,-.3824;3.1662,.4577,2.3752;2.3905,1.551,-1.524;2.0856,2.2669,-2.6684;.3226,3.3087,-1.4595;1.0373,3.1674,-2.6359;-.093,-5.199,-1.7545;-1.2602,-5.5718,-3.9365;-.7859,-3.9067,-4.4818;1.6435,-4.5048,-4.2122;1.1807,-6.1683,-3.6562;.7948,-2.544,-3.012;1.8329,-2.0571,-.8274;2.4505,-3.5833,-1.4565;1.2402,-3.5799,-.1687;-1.3949,-3.0472,-1.1276;-3.3809,-1.7917,-2.4461;-.7528,1.5425,.615;-5.5987,.7259,.2077;1.7416,-1.0401,3.2335;2.6526,2.1027,-3.574;-.5216,3.9833,-1.3944;.768,3.736,-3.5145; 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294.7038 296.3890 297.4258 298.9705 312.4988 313.4584 612.8123 620.3345 623.3083 623.7771 629.6844 630.1301 631.7867 632.7208 633.1630 633.9919 634.7324 635.0723 637.3395 640.7994 642.0818 644.1482 645.1522 645.8068 646.0818 648.6650 649.9545 714.4071 717.5798 882.4862 891.7054 902.1110 903.6289 903.9120 1201.8001 1204.9274 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 Cl Cl O O N N N N N 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 0.004101 0.007063 -0.059274 -0.034912 -0.420162 -0.373925 -0.148791 -0.210379 0.169464 -0.279561 -0.344763 -0.067824 -0.135621 -0.161155 0.081921 -0.233139 0.330333 -0.058297 0.228123 -0.155606 -0.169484 0.068901 -0.062729 0.269899 -0.014589 -0.168785 0.189989 0.031452 0.075589 -0.086514 0.010189 -0.074048 0.084154 0.080126 0.066769 0.069454 0.079862 0.048806 0.056725 0.094295 0.088192 0.147308 0.128711 0.193190 0.116728 0.161005 0.121611 0.124328 0.131271 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 Cl Cl O O N N N N N 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 34.9959 34.9929 17.0593 17.0349 8.4202 8.3739 7.1488 7.2104 6.8305 7.2796 7.3448 6.0678 6.1356 6.1612 5.9181 6.2331 5.6697 6.0583 5.7719 6.1556 6.1695 5.9311 6.0627 5.7301 6.0146 6.1688 5.8100 5.9685 5.9244 6.0865 5.9898 6.0740 0.9158 0.9199 0.9332 0.9305 0.9201 0.9512 0.9433 0.9057 0.9118 0.8527 0.8713 0.8068 0.8833 0.8390 0.8784 0.8757 0.8687 35.0000 35.0000 17.0000 17.0000 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 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 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 0.0041 0.0071 -0.0593 -0.0349 -0.4202 -0.3739 -0.1488 -0.2104 0.1695 -0.2796 -0.3448 -0.0678 -0.1356 -0.1612 0.0819 -0.2331 0.3303 -0.0583 0.2281 -0.1556 -0.1695 0.0689 -0.0627 0.2699 -0.0146 -0.1688 0.1900 0.0315 0.0756 -0.0865 0.0102 -0.0740 0.0842 0.0801 0.0668 0.0695 0.0799 0.0488 0.0567 0.0943 0.0882 0.1473 0.1287 0.1932 0.1167 0.1610 0.1216 0.1243 0.1313 1.2737 1.2353 1.2462 1.2776 2.1007 2.1323 3.2191 3.1690 3.2983 2.8030 3.0759 3.8150 3.9099 3.9706 3.9136 3.9320 4.1063 3.7779 3.6053 4.0406 4.1756 3.9508 3.8877 4.2624 3.8098 3.9164 3.8975 4.1864 4.0037 4.0315 4.0340 3.9049 1.0115 1.0207 1.0252 1.0210 1.0217 1.0313 1.0298 1.0087 1.0177 1.0315 1.0305 1.0479 1.0176 1.0022 1.0137 1.0008 0.9976 1.2737 1.2353 1.2462 1.2776 2.1007 2.1323 3.2191 3.1690 3.2983 2.8030 3.0759 3.8150 3.9099 3.9706 3.9136 3.9320 4.1063 3.7779 3.6053 4.0406 4.1756 3.9508 3.8877 4.2624 3.8098 3.9164 3.8975 4.1864 4.0037 4.0315 4.0340 3.9049 1.0115 1.0207 1.0252 1.0210 1.0217 1.0313 1.0298 1.0087 1.0177 1.0315 1.0305 1.0479 1.0176 1.0022 1.0137 1.0008 0.9976 -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 -0.1181 1.2859 1.1641 1.0149 1.1370 1.9178 1.9992 0.9040 1.3237 0.9750 0.8989 1.2631 0.9293 1.0058 1.2171 0.9962 0.1390 1.5685 1.4264 1.4638 0.9432 0.9646 0.9271 0.9806 0.9463 1.0086 1.0073 1.0078 1.0094 0.9663 1.0107 0.9942 0.9944 0.9803 0.8047 1.3890 1.4318 1.3691 1.4100 0.9435 1.3329 1.4057 0.9614 0.9107 1.5454 1.3212 0.9537 1.3403 1.4183 1.4302 0.9628 1.4109 0.9810 0.9675 0 18 0 20 1 27 2 21 3 28 4 16 5 23 6 14 6 16 6 41 7 18 7 23 7 43 8 9 8 24 8 26 9 24 9 27 10 26 10 30 11 12 11 13 11 14 11 32 12 13 12 33 12 34 13 35 13 36 14 15 14 37 15 38 15 39 15 40 16 17 17 18 17 19 18 20 19 21 19 42 20 22 21 22 22 44 23 24 24 25 25 27 25 45 26 28 28 29 29 31 29 46 30 31 30 47 31 48 -0.034964705 -7303.653700760156 -6.84247 6.10353 -0.73894 -48.78411 48.65669 -0.12742 -74.68223 73.04963 -1.63260 1.79656 4.56650