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:-2.1978,.3234,.2786;-.0149,-1.065,-.9129;1.2023,-1.76,-1.2255;-1.2384,-1.7698,-1.1749;-2.4016,-.7831,-1.1824;-3.3865,-1.2777,-1.2013;-2.3188,-.132,-2.068;2.3561,-.7639,-1.2805;2.231,-.1129,-2.1612;2.204,.3396,.1889;.0307,1.6605,1.8036;.0478,2.3504,2.7329;.0059,.5651,.4191;-.0253,1.8437,-.8009;-.047,2.6569,-1.6243;-3.2752,1.7591,-.0633;-4.3124,1.4539,-.2686;3.257,1.783,-.1943;2.8188,2.332,-1.04;1.4572,-2.5697,-.4927;1.1169,-2.2744,-2.2034;3.3434,-1.2504,-1.3409;-1.4564,-2.5812,-.4323;-1.1893,-2.2838,-2.1556;3.1625,-.5166,1.4944;4.2149,-.6593,1.2042;-3.0962,-.537,1.6232;-2.621,-1.5119,1.8028;.0157,-1.0797,.6001;.0321,-.775,1.4975;-4.1585,-.6876,1.3766;-3.0158,.0531,2.5481;-2.8753,2.3098,-.9267;-3.2615,2.4324,.8066;2.7019,-1.4952,1.6909;3.1159,.0712,2.423;3.2743,2.4552,.6764;4.2871,1.485,-.442;/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_dhs_freq HFTyp RHF Charge 0 Mult 1 NEL 160 Dim 359 ENuc 2008.1370246681 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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