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:27,28,11,9,15,36,14,26,17,5,4,25,3,2,18;23,24;1/E:(1,2);;/CRV:5.3,6.3,7.3,10-1,11-1,15.2;1.1,2.1;/rA:37nFeP4P4NNHHHCHCHHC3C3HCH2HHHHC2O1O3CCCHHHHHHHC3H/rB:s1;s1;s1;s1;;;;s4s6s8;;s5s7s9s10;;;s4s12;s5s13;;s2s14s16;s17;s3;s3;s2;s2;s1;s23;s1s18;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s3s15;s36;/rC:-1.2874,-.0541,-.4049;-1.2647,-1.7088,-1.9112;-1.2837,1.893,-1.4988;-.983,-1.5057,.8772;-.9307,1.0317,1.1651;-.6826,-1.7944,2.9572;-.9024,.8085,3.2776;-2.2342,-1.0484,2.4674;-1.1536,-1.0925,2.2468;.5472,.208,2.4366;-.5551,.3118,2.3517;.034,-3.289,1.1885;-.5388,2.9292,1.9416;-.3607,-2.5542,.4676;-.7905,2.3473,1.0396;.3551,-3.6061,-1.3139;-.0423,-2.656,-.9435;.6986,-1.5562,-.9504;-.3364,2.0647,-2.5488;-2.4255,2.3669,-2.2105;-.6826,-1.6245,-3.2013;-2.3616,-2.5622,-2.2251;-3.0149,.0208,-.1893;-4.1534,.0887,-.0596;.7026,-.2372,-.8411;1.7954,.4083,-.2494;2.7596,-.6153,.339;2.4857,1.3093,-1.2636;1.435,1.05,.5765;2.2566,-1.2425,1.0916;3.1511,-1.2781,-.4505;3.6166,-.1246,.8256;1.7926,2.0862,-1.6167;3.3624,1.8121,-.8251;2.8189,.7187,-2.1322;-.9443,3.0064,-.1654;-.8818,4.091,-.2474;/R:/0/N:27,28,11,9,15,36,14,23,26,17,1,5,4,24,25,3,2,18/E:(1,2)/CRV:5.3,6.3,7.3,8.2,14.1,15.3,16.4,17.4,18.2 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-5_ieip_freq HFTyp RHF Charge 0 Mult 1 NEL 166 Dim 363 ENuc 2218.9537883610 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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