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:.7513,.9325,.0302;1.917,.5395,-.0145;1.9779,-3.2231,-.8625;.9087,-2.989,-.5681;-.2846,-2.8357,-.3681;-.7043,-2.0463,.7784;-.7007,-2.6684,1.6919;-.0073,-1.2004,.9384;-1.1459,1.649,.1164;-3.2638,2.7175,.2564;3.273,.0943,-.0683;4.1225,.2373,1.0451;3.7917,-.4958,-1.2355;5.4436,-.1935,.9882;3.7268,.6946,1.9543;5.1139,-.9236,-1.2858;3.1376,-.6178,-2.1003;5.9459,-.7743,-.1766;6.0893,-.0742,1.8619;5.4981,-1.3827,-2.2;6.9843,-1.1119,-.219;-2.084,-1.491,.5607;-2.5888,-1.2908,-.7283;-2.8724,-1.1239,1.6574;-3.86,-.7494,-.9161;-1.9749,-1.5861,-1.5813;-4.1423,-.581,1.4717;-2.4922,-1.2795,2.671;-4.6444,-.3971,.1823;-4.2437,-.6133,-1.9305;-4.7511,-.3172,2.3405;-5.6495,.0065,.0351;-3.2631,4.1364,.2615;-4.2328,2.518,-.7551;-4.0886,2.5092,1.387;/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_dneb_freq HFTyp RHF Charge 0 Mult 1 NEL 160 Dim 376 ENuc 1666.5559046215 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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