Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 49 50 51 52 53 Cl O O N N N 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 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 349.6858999999997 AuxInfo=1/0/N:25,24,15,16,23,19,12,14,10,18,13,17,26,8,9,7,22,11,21,20,1,4,6,5,3,2/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:54nClOONN2N2C3C3C3CC3C3CC3CCCCCC3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s2s9;s7;s3s10;s11s12;s8;s9;s2;s4s17;s3;s4s5;s1s20;s6s21;s22;s19;s23;s5s6;s10;s10;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s4;s19;s19;s23;s23;s24;s24;s24;s25;s25;s25;s26;/rC:.2653,-2.0787,1.4725;3.255,2.1669,.4125;-4.2092,.13,1.0069;2.8802,-.9209,.5609;2.266,-.721,-1.6513;.1024,-1.3029,-2.4067;-.8608,1.6001,.2705;-.1551,2.0338,-.8602;1.2323,2.216,-.8116;-2.3297,1.2826,.1608;1.9002,1.999,.3964;-.1707,1.4446,1.464;-2.9208,.5548,1.3534;1.1937,1.6549,1.5374;-.896,2.2589,-2.1498;1.9963,2.6281,-2.0386;4.0535,1.2192,1.0779;4.0933,-.154,.4137;-4.8574,-.5779,2.0284;1.9528,-1.0649,-.4069;.671,-1.5861,-.1387;-.2421,-1.676,-1.1686;-1.6283,-2.2164,-.9893;-6.2202,-1.0135,1.5387;-1.6518,-3.743,-1.0569;1.3323,-.8627,-2.5713;-2.4932,.6567,-.7214;-2.9076,2.1965,-.015;-.6896,1.1422,2.3638;-2.9506,1.2134,2.2355;-2.2891,-.3051,1.6252;1.6969,1.534,2.4882;-1.0185,1.3242,-2.7045;-1.8929,2.6624,-1.9777;-.3808,2.959,-2.8032;1.7175,2.0273,-2.9038;1.7989,3.6719,-2.2938;3.0677,2.5238,-1.9021;5.0641,1.6322,1.0651;3.7763,1.1162,2.1348;4.9214,-.7139,.8591;4.3065,-.0523,-.6487;2.58,-1.124,1.4994;-4.9621,.0455,2.9292;-4.2666,-1.4578,2.326;-2.2456,-1.8045,-1.7874;-2.0557,-1.8825,-.0432;-6.7424,-1.5651,2.3204;-6.8331,-.155,1.2655;-6.1356,-1.6622,.6672;-2.6734,-4.1117,-.9669;-1.25,-4.0968,-2.0058;-1.065,-4.188,-.2539;1.6121,-.5756,-3.5797; 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 1584 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 202 Dim 1209 ENuc 2767.8336662071 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 2.786e-06 Time for diagonalization 0.272 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.272 sec Total time needed 0.551 sec 17 8 8 7 7 7 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 1 1 1 1 1 349.6858999999997 AuxInfo=1/0/N:25,24,15,16,23,19,12,14,10,18,13,17,26,8,9,7,22,11,21,20,1,4,6,5,3,2/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:54nClOONN2N2C3C3C3CC3C3CC3CCCCCC3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s2s9;s7;s3s10;s11s12;s8;s9;s2;s4s17;s3;s4s5;s1s20;s6s21;s22;s19;s23;s5s6;s10;s10;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s4;s19;s19;s23;s23;s24;s24;s24;s25;s25;s25;s26;/rC:.2653,-2.0787,1.4725;3.255,2.1669,.4125;-4.2092,.13,1.0069;2.8802,-.9209,.5609;2.266,-.721,-1.6513;.1024,-1.3029,-2.4067;-.8608,1.6001,.2705;-.1551,2.0338,-.8602;1.2323,2.216,-.8116;-2.3297,1.2826,.1609;1.9003,1.999,.3964;-.1707,1.4446,1.464;-2.9208,.5548,1.3534;1.1937,1.6549,1.5374;-.896,2.2589,-2.1498;1.9963,2.6281,-2.0386;4.0535,1.2192,1.0779;4.0933,-.154,.4137;-4.8574,-.5779,2.0284;1.9528,-1.0649,-.4069;.671,-1.5861,-.1387;-.2421,-1.676,-1.1686;-1.6283,-2.2164,-.9893;-6.2202,-1.0135,1.5387;-1.6518,-3.743,-1.0569;1.3323,-.8627,-2.5712;-2.4932,.6567,-.7214;-2.9076,2.1965,-.015;-.6896,1.1422,2.3638;-2.9506,1.2134,2.2355;-2.2891,-.3051,1.6252;1.6969,1.534,2.4882;-1.0185,1.3242,-2.7045;-1.8929,2.6624,-1.9777;-.3808,2.959,-2.8032;1.7175,2.0273,-2.9038;1.7989,3.6719,-2.2938;3.0677,2.5238,-1.9021;5.0641,1.6322,1.0651;3.7763,1.1162,2.1348;4.9214,-.7139,.8591;4.3065,-.0523,-.6487;2.58,-1.124,1.4994;-4.9621,.0455,2.9292;-4.2666,-1.4578,2.326;-2.2456,-1.8045,-1.7874;-2.0557,-1.8825,-.0432;-6.7424,-1.5651,2.3204;-6.8331,-.155,1.2655;-6.1356,-1.6622,.6672;-2.6734,-4.1117,-.9669;-1.25,-4.0968,-2.0058;-1.065,-4.188,-.2539;1.6121,-.5756,-3.5797; 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 4 349.6858999999997 AuxInfo=1/0/N:25,24,15,16,23,19,12,14,10,18,13,17,26,8,9,7,22,11,21,20,1,4,6,5,3,2/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:54nClOONN2N2C3C3C3CC3C3CC3CCCCCC3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s2s9;s7;s3s10;s11s12;s8;s9;s2;s4s17;s3;s4s5;s1s20;s6s21;s22;s19;s23;s5s6;s10;s10;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s4;s19;s19;s23;s23;s24;s24;s24;s25;s25;s25;s26;/rC:.2653,-2.0787,1.4725;3.255,2.1669,.4125;-4.2092,.13,1.0069;2.8802,-.9209,.5609;2.266,-.721,-1.6513;.1024,-1.3029,-2.4067;-.8608,1.6001,.2705;-.1551,2.0338,-.8602;1.2323,2.216,-.8116;-2.3297,1.2826,.1608;1.9002,1.999,.3964;-.1707,1.4446,1.464;-2.9208,.5548,1.3534;1.1937,1.6549,1.5374;-.896,2.2589,-2.1498;1.9963,2.6281,-2.0386;4.0535,1.2192,1.0779;4.0933,-.154,.4137;-4.8574,-.5779,2.0284;1.9528,-1.0649,-.4069;.671,-1.5861,-.1387;-.2421,-1.676,-1.1686;-1.6283,-2.2164,-.9893;-6.2202,-1.0135,1.5387;-1.6518,-3.743,-1.0569;1.3323,-.8627,-2.5713;-2.4932,.6567,-.7214;-2.9076,2.1965,-.015;-.6896,1.1422,2.3638;-2.9506,1.2134,2.2355;-2.2891,-.3051,1.6252;1.6969,1.534,2.4882;-1.0185,1.3242,-2.7045;-1.8929,2.6624,-1.9777;-.3808,2.959,-2.8032;1.7175,2.0273,-2.9038;1.7989,3.6719,-2.2938;3.0677,2.5238,-1.9021;5.0641,1.6322,1.0651;3.7763,1.1162,2.1348;4.9214,-.7139,.8591;4.3065,-.0523,-.6487;2.58,-1.124,1.4994;-4.9621,.0455,2.9292;-4.2666,-1.4578,2.326;-2.2456,-1.8045,-1.7874;-2.0557,-1.8825,-.0432;-6.7424,-1.5651,2.3204;-6.8331,-.155,1.2655;-6.1356,-1.6622,.6672;-2.6734,-4.1117,-.9669;-1.25,-4.0968,-2.0058;-1.065,-4.188,-.2539;1.6121,-.5756,-3.5797; 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135.3285 135.3808 135.7255 135.9767 136.0864 136.2002 136.4827 136.7057 136.8185 137.1797 137.1974 137.6803 137.8455 137.9726 138.2274 138.3117 138.5342 138.7330 138.9092 139.3580 139.6181 139.6937 139.7483 140.2814 140.5454 140.5854 140.7784 141.0264 141.2603 141.4344 141.5609 141.7719 141.9328 142.1790 142.6147 142.7936 142.9092 143.0381 143.2877 143.5546 143.7438 143.9441 144.0959 144.3567 144.9343 145.0165 145.4211 145.4706 145.7352 146.0005 146.0584 146.4341 146.8532 146.9097 147.0447 147.4820 147.7723 147.9689 148.1244 148.2006 148.2869 148.4316 148.5573 148.7565 148.8597 149.0244 149.3037 149.3824 149.4495 149.7051 149.7577 150.1697 150.2956 150.4805 150.6525 150.9059 151.1179 151.1796 151.3338 151.4875 151.7252 152.0027 152.1372 152.2923 152.3959 152.7302 152.8655 153.1098 153.2019 153.4938 153.8857 153.9684 154.0502 154.0994 154.3121 154.5618 154.7736 155.1411 155.2827 155.3674 155.6742 155.8791 156.1597 156.4086 156.6893 156.9528 157.2444 157.5791 157.7114 157.8276 157.9787 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