Orca 5.0.3 RELEASE 1 2 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 4s3p2d1f 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 C C C C H H C C H H C H H C C H C H H H C H H H H H H H H 1 1 1 1 2 2 1 1 2 2 1 2 2 1 1 2 1 2 2 2 1 2 2 2 2 2 2 2 2 132.1177 AuxInfo=1/0/N:1,7,15,21,3,11,14,4,8,17,2/E:(2,3,4)(5,6,7)(8,9,10)/rA:29nCCCCHHCCHHCHHCCHCHHHCHHHHHHHH/rB:s1;s2;s3;s3;s3;s4;s7;s7;s7;s2s8;s11;s11;s2;s4;s4;s14s15;s15;s15;s17;s8s17;s14;s14;s21;s21;s1;s1;s1;s8;/rC:-.7408,1.2281,1.5627;.0924,.0445,1.08;1.2869,.5335,.2398;2.1293,-.6537,-.249;.9174,1.1129,-.6189;1.9063,1.2118,.8447;2.6574,-1.4364,.9628;1.4748,-1.9497,1.7981;3.2739,-2.281,.6253;3.2992,-.79,1.5774;.6349,-.7571,2.2781;-.2061,-1.1109,2.8923;1.2441,-.0978,2.9136;-.7619,-.897,.2106;1.2558,-1.5773,-1.1115;2.9744,-.2826,-.8452;.0718,-2.0905,-.278;.8876,-1.0324,-1.9918;1.8523,-2.4239,-1.4785;-.5562,-2.7479,-.895;.6015,-2.8719,.9339;-1.6237,-1.2524,.7942;-1.1616,-.339,-.6487;-.238,-3.2593,1.5277;1.1881,-3.7374,.596;-1.1316,1.8042,.7152;-.1393,1.9042,2.1824;-1.5938,.8884,2.1627;1.8511,-2.5062,2.6676; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.690000 ScalDFX 0.310000 ScalDFC 0.670000 ScalLDAC 0.670000 Perturbative correction 0.330000 Density functional embedding theory OFF NL short-range parameter 14.200000 RI-approximation to the Coulomb term is turned on functions 4471 RIJ-COSX (HFX calculated with COS-X)) on IntName PBE-QIDH-NL_C5ad HFTyp RHF Charge 0 Mult 1 NEL 84 Dim 1167 ENuc 700.2787700551 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-05 Converg. threshold II (energy diff.) 1.000e-08 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 100 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 5.203e-06 Time for diagonalization 0.237 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.203 sec Total time needed 0.447 sec 0 1 RKS RI-PBE-QIDH RIJCOSX def2-QZVP AutoAux TightSCF DEFGRID3 NL MaxCore 4000 pal nproc 4 scf MaxIter=100 method NLb 14.2 132.1177 AuxInfo=1/0/N:1,7,15,21,3,11,14,4,8,17,2/E:(2,3,4)(5,6,7)(8,9,10)/rA:29nCCCCHHCCHHCHHCCHCHHHCHHHHHHHH/rB:s1;s2;s3;s3;s3;s4;s7;s7;s7;s2s8;s11;s11;s2;s4;s4;s14s15;s15;s15;s17;s8s17;s14;s14;s21;s21;s1;s1;s1;s8;/rC:-.7408,1.2281,1.5627;.0924,.0445,1.08;1.2869,.5335,.2398;2.1293,-.6537,-.249;.9174,1.1129,-.6189;1.9063,1.2118,.8447;2.6574,-1.4364,.9628;1.4748,-1.9497,1.7981;3.2739,-2.281,.6253;3.2992,-.79,1.5774;.6349,-.7571,2.2781;-.2061,-1.1109,2.8923;1.2441,-.0978,2.9136;-.7619,-.897,.2106;1.2558,-1.5773,-1.1115;2.9744,-.2826,-.8452;.0718,-2.0905,-.278;.8876,-1.0324,-1.9918;1.8523,-2.4239,-1.4785;-.5562,-2.7479,-.895;.6015,-2.8719,.9339;-1.6237,-1.2524,.7942;-1.1616,-.339,-.6487;-.238,-3.2593,1.5277;1.1881,-3.7374,.596;-1.1316,1.8042,.7152;-.1393,1.9042,2.1824;-1.5938,.8884,2.1627;1.8511,-2.5062,2.6676; -428.85942959 700.27877006 -1129.13819964 -1968.51953168 839.38133204 -855.66178714 426.80235756 2.00481973 41.999992539074 41.999992539074 83.999985078147 -19.597733361298 -1.878671843749 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