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:-1.2876,-.0569,-.4041;-1.2622,-1.7122,-1.9094;-1.2865,1.8899,-1.499;-.9804,-1.5071,.8785;-.9323,1.0303,1.1653;-.6795,-1.7945,2.9587;-.9041,.8083,3.2779;-2.2325,-1.0514,2.4684;-1.1517,-1.0936,2.248;.5468,.2099,2.4375;-.5558,.3117,2.3523;.0403,-3.2882,1.1907;-.5429,2.9288,1.9408;-.3558,-2.5545,.4694;-.7939,2.3461,1.0391;.3618,-3.6058,-1.3118;-.0374,-2.6564,-.9416;.7011,-1.5549,-.9497;-.3395,2.0622,-2.5492;-2.429,2.3617,-2.2109;-.681,-1.6273,-3.1998;-2.3576,-2.5679,-2.2221;-3.0157,.0155,-.192;-4.1551,.0801,-.0688;.7026,-.2359,-.8418;1.7943,.4117,-.2502;2.7601,-.6102,.3389;2.4834,1.3132,-1.2646;1.4328,1.0531,.5753;2.258,-1.2379,1.0917;3.1528,-1.2727,-.4503;3.6162,-.1179,.8254;1.7892,2.0889,-1.6183;3.3592,1.8176,-.8263;2.8177,.7227,-2.1329;-.9485,3.0044,-.1662;-.8874,4.0891,-.2488;/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_nebts_freq HFTyp RHF Charge 0 Mult 1 NEL 166 Dim 363 ENuc 2218.9512221054 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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