Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 Cl F F F 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 C H H H H H H H H H H H H H H H H H H H 1 2 2 2 3 3 3 4 5 5 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 6 6 430.6992095999997 AuxInfo=1/0/N:12,13,31,29,30,24,22,27,28,25,21,14,20,19,26,23,10,17,16,11,15,9,18,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,28.1,29.1/rA:50nClFFFOO1ON1CCCCCC3C3C3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s10;s5s6s11;s1s14;s5;s2s3s4s16;s17;s8s17;s19;s19;s7s21;s22;s23s24;s7;s26;s26;s27;s28;s29s30;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s21;s22;s24;s25;s27;s28;s29;s30;s31;/rC:3.2746,-4.858,.2256;3.9714,-5.4397,-2.6248;5.636,-4.4847,-1.6566;4.5169,-3.4265,-3.1603;-1.183,-.4552,-.9609;-.7305,-1.497,.975;-2.9726,3.2819,2.3353;-3.768,-1.6016,-2.7022;2.1915,-.5895,.4;2.0241,-1.9934,-.1085;1.0409,-.9148,-.5262;1.9643,-.3479,1.8728;3.2794,.2874,-.1753;2.9175,-2.5572,-1.1242;-.3564,-1.0074,-.0549;3.4912,-3.7534,-1.0767;-2.5819,-.4517,-.6787;4.4093,-4.279,-2.1395;-3.0471,.9636,-.4401;-3.2422,-1.0901,-1.8185;-2.8188,1.5138,.8151;-3.6351,1.7254,-1.4399;-3.1852,2.8265,1.0729;-4.0042,3.034,-1.168;-3.7876,3.5931,.0798;-2.7516,4.6139,2.5537;-1.7972,5.3209,1.8328;-3.4742,5.2304,3.5629;-1.5786,6.6575,2.1259;-3.2367,6.5656,3.8541;-2.2951,7.2856,3.1349;1.6438,-2.6962,.6238;1.1419,-.5402,-1.5385;1.2488,-1.0351,2.315;2.9094,-.461,2.4056;1.6074,.6686,2.0467;4.2427,.0431,.2745;3.385,.1945,-1.2554;3.0683,1.3355,.0391;3.1306,-1.9475,-1.9932;-2.7868,-1.0621,.2055;-2.362,.9262,1.6032;-3.8193,1.3065,-2.4204;-4.4759,3.6284,-1.9392;-4.0929,4.6122,.2775;-1.2282,4.8326,1.0517;-4.2103,4.6626,4.1166;-.8362,7.2089,1.5642;-3.799,7.0449,4.6443;-2.1171,8.3281,3.3608; 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 1730 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 232 Dim 1238 ENuc 3015.6486030478 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 6.951e-06 Time for diagonalization 0.424 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.391 sec Total time needed 0.829 sec 17 9 9 9 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 430.6992095999997 AuxInfo=1/0/N:12,13,31,29,30,24,22,27,28,25,21,14,20,19,26,23,10,17,16,11,15,9,18,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,28.1,29.1/rA:50nClFFFOO1ON1CCCCCC3C3C3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s10;s5s6s11;s1s14;s5;s2s3s4s16;s17;s8s17;s19;s19;s7s21;s22;s23s24;s7;s26;s26;s27;s28;s29s30;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s21;s22;s24;s25;s27;s28;s29;s30;s31;/rC:3.2746,-4.858,.2256;3.9714,-5.4397,-2.6248;5.636,-4.4847,-1.6566;4.5169,-3.4265,-3.1603;-1.183,-.4552,-.9609;-.7305,-1.497,.975;-2.9726,3.2819,2.3353;-3.768,-1.6016,-2.7022;2.1915,-.5895,.4;2.0241,-1.9934,-.1085;1.0409,-.9148,-.5262;1.9643,-.3479,1.8728;3.2794,.2874,-.1753;2.9175,-2.5572,-1.1242;-.3564,-1.0074,-.0549;3.4912,-3.7534,-1.0767;-2.5819,-.4517,-.6787;4.4093,-4.279,-2.1395;-3.0471,.9636,-.4401;-3.2422,-1.0901,-1.8185;-2.8188,1.5138,.8151;-3.6351,1.7254,-1.4399;-3.1852,2.8265,1.0729;-4.0042,3.034,-1.168;-3.7876,3.5931,.0798;-2.7516,4.6139,2.5537;-1.7972,5.3209,1.8328;-3.4742,5.2304,3.5629;-1.5786,6.6575,2.1259;-3.2367,6.5656,3.8541;-2.2951,7.2856,3.1349;1.6438,-2.6962,.6238;1.1419,-.5402,-1.5385;1.2488,-1.0351,2.315;2.9094,-.461,2.4056;1.6074,.6686,2.0467;4.2427,.0431,.2745;3.385,.1945,-1.2554;3.0683,1.3355,.0391;3.1306,-1.9475,-1.9932;-2.7868,-1.0621,.2055;-2.362,.9262,1.6032;-3.8193,1.3065,-2.4204;-4.4759,3.6284,-1.9392;-4.0929,4.6122,.2775;-1.2282,4.8326,1.0517;-4.2103,4.6626,4.1166;-.8362,7.2089,1.5642;-3.799,7.0449,4.6443;-2.1171,8.3281,3.3608; 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 4 430.6992095999997 AuxInfo=1/0/N:12,13,31,29,30,24,22,27,28,25,21,14,20,19,26,23,10,17,16,11,15,9,18,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,28.1,29.1/rA:50nClFFFOO1ON1CCCCCC3C3C3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s10;s5s6s11;s1s14;s5;s2s3s4s16;s17;s8s17;s19;s19;s7s21;s22;s23s24;s7;s26;s26;s27;s28;s29s30;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s21;s22;s24;s25;s27;s28;s29;s30;s31;/rC:3.2746,-4.858,.2256;3.9714,-5.4397,-2.6248;5.636,-4.4847,-1.6566;4.5169,-3.4265,-3.1603;-1.183,-.4552,-.9609;-.7305,-1.497,.975;-2.9726,3.2819,2.3353;-3.768,-1.6016,-2.7022;2.1915,-.5895,.4;2.0241,-1.9934,-.1085;1.0409,-.9148,-.5262;1.9643,-.3479,1.8728;3.2794,.2874,-.1753;2.9175,-2.5572,-1.1242;-.3564,-1.0074,-.0549;3.4912,-3.7534,-1.0767;-2.5819,-.4517,-.6787;4.4093,-4.279,-2.1395;-3.0471,.9636,-.4401;-3.2422,-1.0901,-1.8185;-2.8188,1.5138,.8151;-3.6351,1.7254,-1.4399;-3.1852,2.8265,1.0729;-4.0042,3.034,-1.168;-3.7876,3.5931,.0798;-2.7516,4.6139,2.5537;-1.7972,5.3209,1.8328;-3.4742,5.2304,3.5629;-1.5786,6.6575,2.1259;-3.2367,6.5656,3.8541;-2.2951,7.2856,3.1349;1.6438,-2.6962,.6238;1.1419,-.5402,-1.5385;1.2488,-1.0351,2.315;2.9094,-.461,2.4056;1.6074,.6686,2.0467;4.2427,.0431,.2745;3.385,.1945,-1.2554;3.0683,1.3355,.0391;3.1306,-1.9475,-1.9932;-2.7868,-1.0621,.2055;-2.362,.9262,1.6032;-3.8193,1.3065,-2.4204;-4.4759,3.6284,-1.9392;-4.0929,4.6122,.2775;-1.2282,4.8326,1.0517;-4.2103,4.6626,4.1166;-.8362,7.2089,1.5642;-3.799,7.0449,4.6443;-2.1171,8.3281,3.3608; 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30.4659 30.5030 30.5893 30.7142 30.8367 31.0511 31.2085 31.5007 31.5711 31.6260 31.6974 31.9160 32.0915 32.2817 32.3483 32.4594 32.6391 32.7140 32.8517 33.0759 33.2349 33.2908 33.3732 33.4466 33.6132 33.8717 33.9604 34.2374 34.2416 34.5502 34.5568 34.8745 34.9287 34.9775 35.1978 35.2779 35.4179 35.5381 35.7613 35.8435 35.9407 36.0976 36.1767 36.3202 36.4068 36.5061 36.6339 36.7666 36.8582 37.0032 37.1560 37.2406 37.4181 37.5057 37.6072 37.6905 37.7363 37.9639 38.1384 38.1927 38.2685 38.3727 38.5908 38.6807 38.7664 38.9347 39.0317 39.0680 39.1463 39.3437 39.5494 39.7653 39.8060 39.9630 40.1475 40.3049 40.4179 40.6259 40.8198 40.8892 41.0238 41.1242 41.3009 41.4753 41.6500 41.7771 41.8757 42.1736 42.3547 42.4745 42.5497 42.5803 42.7906 42.8682 43.1919 43.2624 43.2928 43.4044 43.4917 43.5837 43.6824 43.9202 44.0375 44.0841 44.2142 44.3516 44.5819 44.7447 44.7687 45.0865 45.2027 45.3590 45.3893 45.5540 45.6914 45.7672 45.9664 46.1828 46.2706 46.4903 46.6975 46.7405 46.8165 46.9977 47.2498 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