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:1.1016,.7318,-.0644;-.118,2.4482,-.7399;2.44,.158,-1.7636;-.1586,.6725,1.3903;1.6758,-.9585,.6983;-.5841,-.5164,3.0934;1.8427,-1.6514,2.7009;.9131,.4344,3.1495;.2682,-.1681,2.4818;.42,-2.2351,1.8285;1.0842,-1.3543,1.9508;-2.1633,.8332,1.966;2.8363,-2.6809,.5101;-1.4472,.9575,1.1332;2.5431,-1.7241,.0472;-1.636,3.0924,1.0552;-1.6233,2.2511,.3453;-2.5607,2.285,-.228;1.7881,-.0255,-3.0191;3.5132,.9699,-2.2361;-.6365,2.5171,-2.0561;.1716,3.8337,-.5718;2.3483,1.6304,.7201;3.1743,2.2258,1.2529;-.4501,-.0802,-1.2457;-1.5731,-.5951,-.915;-2.7607,-.2398,-1.7886;-1.5735,-1.9935,-.3434;-1.9314,.0958,.2957;-2.7392,.8243,-2.0608;-2.688,-.8187,-2.7257;-3.7223,-.4827,-1.3137;-.8338,-2.0667,.4616;-2.5635,-2.3013,.0225;-1.2551,-2.6901,-1.1371;3.0902,-1.3742,-1.173;3.8082,-2.005,-1.6954;/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_ieip_freq HFTyp RHF Charge 0 Mult 1 NEL 166 Dim 363 ENuc 2215.7242444819 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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