Orca 5.0.4 RELEASE 1 2 3 4 5 6 14s9p5d1f 10s7p1d 7s4p1d 4s1p 7s4p1d 7s4p1d 5s3p2d1f 4s3p1d 3s2p1d 2s1p 3s2p1d 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 Fe P P N N H H H C H C H H C C H C H H H H H C O O C C C H H H H H H H C H 1 2 2 3 3 4 4 4 5 4 5 4 4 5 5 4 5 4 4 4 4 4 5 6 6 5 5 5 4 4 4 4 4 4 4 5 4 297.9117219999999 AuxInfo=1/0/N:27,28,11,9,15,36,17,14,26,5,4,25,3,2,29;23,24;1/E:(1,2);;/CRV:5.3,6.3,10-1,11-1,12-1,15.2;1.1,2.1;/rA:37nFeP4P4NNHHHCHCHHCC3HCHHHHHC2O1OCCCH2HHHHHHC3H/rB:s1;s1;s1;s1;;;;s4s6s8;;s5s7s9s10;;;s4s12;s5s13;;s2s14s16;s17;s3;s3;s2;s2;s1;s23;s1;s25;s26;s26;s14s26;s27;s27;s27;s28;s28;s28;s3s15;s36;/rC:1.1076,.7211,-.071;-.0921,2.4335,-.7913;2.4564,.103,-1.7462;-.1652,.7014,1.374;1.6611,-.9581,.7305;-.6149,-.4495,3.0968;1.8069,-1.6102,2.7484;.8892,.4906,3.147;.2454,-.1202,2.4859;.3868,-2.2015,1.8769;1.0567,-1.3232,1.9862;-2.1733,.8902,1.9291;2.8116,-2.6916,.5886;-1.4492,.9917,1.1001;2.5293,-1.7426,.1035;-1.6193,3.1261,.9778;-1.6079,2.2706,.2849;-2.5403,2.3008,-.2966;1.8147,-.1015,-3.0037;3.5397,.8974,-2.225;-.5992,2.4802,-2.1129;.2075,3.8196,-.6485;2.3552,1.6243,.7067;3.1817,2.2228,1.2354;-.4405,-.1022,-1.2488;-1.5705,-.6009,-.9171;-2.7474,-.2543,-1.8088;-1.5876,-1.9868,-.3163;-1.9334,.1174,.276;-2.7143,.8035,-2.1032;-2.6714,-.8535,-2.7327;-3.7152,-.4789,-1.3375;-.8547,-2.0492,.4958;-2.583,-2.2784,.048;-1.2691,-2.7026,-1.0927;3.0902,-1.4213,-1.1183;3.8086,-2.0677,-1.621;/R:/0/N:27,28,11,9,15,36,17,23,14,26,1,5,4,24,25,3,2,29/E:(1,2)/CRV:5.3,6.3,8.2,14.1,16.4,17.4,18.2 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 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 1097 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-6_nebtsh_4_freq HFTyp RHF Charge 0 Mult 1 NEL 166 Dim 363 ENuc 2215.7143239957 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. 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