Orca 5.0.4 RELEASE 1 2 3 4 5 6 10s7p1d 7s4p1d 7s4p1d 4s1p 7s4p1d 14s9p5d1f 4s3p1d 3s2p1d 3s2p1d 2s1p 3s2p1d 5s3p2d1f 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 37 P N C C C H H C H P C O Mn C O C H C H H H H H H C H C H H H H H H H H H H H 1 2 3 3 3 4 4 3 4 1 3 5 6 3 5 3 4 3 4 4 4 4 4 4 3 4 3 4 4 4 4 4 4 4 4 4 4 4 282.998071 AuxInfo=1/0/N:16,27,18,25,4,3,5,8,2,1,10;11,12;14,15;13;29;30/E:(1,2,3,4)(5,6)(7,8)(10,11);;;;;/CRV:9-1;2*1.1,2.1;;;/rA:38nP4NCCCHHCHP4C2O1MnC2O1CHCHHHHHHCHCHHHHHHHHHHH/rB:;s2;s2;s1s4;s5;s5;s3;s8;s8;;s11;s1s2s10s11;s13;s14;s1;s16;s10;s18;s3;s3;s8;s4;s4;s10;s25;s1;s27;s13;s13;s27;s27;s16;s16;s25;s25;s18;s18;/rC:-2.1992,.3138,.2758;-.0083,-1.064,-.913;1.2125,-1.7533,-1.2245;-1.2283,-1.7737,-1.178;-2.3956,-.792,-1.1866;-3.3784,-1.2905,-1.208;-2.3138,-.1395,-2.0715;2.362,-.7521,-1.2765;2.2356,-.1007,-2.1568;2.2026,.3493,.1937;.0209,1.6599,1.8054;.0335,2.3494,2.735;.0032,.5652,.4203;-.0318,1.8445,-.7989;-.0559,2.6578,-1.6221;-3.2824,1.7451,-.0661;-4.3179,1.4355,-.2736;3.2501,1.7977,-.1862;2.8111,2.3456,-1.0323;1.4698,-2.5627,-.4923;1.1308,-2.2668,-2.2032;3.3515,-1.2341,-1.3358;-1.4443,-2.5868,-.4366;-1.1751,-2.2866,-2.159;3.1625,-.504,1.4999;4.216,-.6419,1.2115;-3.0959,-.5521,1.618;-2.6166,-1.5251,1.7972;.0197,-1.0797,.6;.0333,-.7755,1.4977;-4.1571,-.7072,1.3695;-3.0197,.0372,2.5438;-2.8835,2.2986,-.9282;-3.2732,2.4175,.8046;2.7057,-1.4848,1.6948;3.1118,.0826,2.4291;3.2628,2.4691,.6851;4.2819,1.5044,-.4323;/R:/0/N:16,27,18,25,4,3,5,8,11,14,13,2,12,15,1,10/E:(1,2,3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:9.2,10.2,11.7,13.1,14.1,15.4,16.4 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 1070 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-4_nebtsh_freq HFTyp RHF Charge 0 Mult 1 NEL 160 Dim 359 ENuc 2008.1433017590 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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