Orca 5.0.4 RELEASE 1 2 3 4 5 7s4p1d 7s4p1d 4s1p 7s6p5d1f 10s7p1d 3s2p1d 3s2p1d 2s1p 5s3p2d1f 4s3p1d 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 C C N N N C H H Ag P C C C C H C H C H H H C C C C H C H C H H H H H H 1 1 2 2 2 1 3 3 4 5 1 1 1 1 3 1 3 1 3 3 3 1 1 1 1 3 1 3 1 3 3 3 3 3 3 1 Ag ECP Def2-ECP 8 Ag 1 361.0225609999998 AuxInfo=1/0/N:1,2,18,14,16,12,13,11;29,25,27,23,24,6,22,3,5,4;9;10/E:(4,5)(6,7);(2,3)(4,5);;/CRV:1.1,2.2,3.3,4.3,5.3,6.3,7.3,8.3;1.3,2.3,3.3,4.3,5.3,7.3,8.1,9.2,10.2;;/rA:35nC2C2N1N2N2CHHAgP4C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHHHH/rB:s1;;s3;s4;s5;s6;s6;s1;s9;s2;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s18;s6;s22;s22;s23;s23;s24;s24;s25s27;s25;s27;s29;s10;s10;s10;/rC:.9608,1.2104,-.2656;2.1406,.9016,-.1085;1.3719,-1.7565,-2.1142;.2952,-1.5869,-1.8112;-.8718,-1.3159,-1.5616;-1.5118,-2.1046,-.5051;-1.9937,-2.9918,-.9522;-.7613,-2.4621,.22;-.9629,1.6909,-.7023;-3.156,2.436,-1.2153;3.5149,.5531,.0583;4.069,.3688,1.3393;4.3577,.3885,-1.0593;5.4108,.0333,1.4937;3.4268,.4978,2.2132;5.698,.0541,-.8987;3.9395,.525,-2.0567;6.2321,-.1257,.3773;5.8209,-.1036,2.4976;6.3336,-.0689,-1.7797;7.2854,-.3891,.501;-2.5463,-1.2732,.2027;-3.8789,-1.2838,-.2179;-2.1772,-.4458,1.2702;-4.8306,-.485,.4162;-4.174,-1.9307,-1.0496;-3.1267,.3521,1.9066;-1.1342,-.4247,1.6007;-4.455,.3348,1.4806;-5.8716,-.5102,.0836;-2.8255,.9893,2.7413;-5.2005,.9544,1.9852;-3.3226,3.5496,-2.0773;-4.0594,1.5512,-1.8501;-3.9974,2.8677,-.1618;/R:/0/N:18,14,16,12,13,2,1,11,9,10;29,25,27,23,24,6,22,3,5,4/E:2*(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.2,10.4;1.3,2.3,3.3,4.3,5.3,7.3,8.1,9.2,10.2 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 1187 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-30_nebtsh_noew_freq HFTyp RHF Charge 0 Mult 1 NEL 160 Dim 376 ENuc 1666.3858704584 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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