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;1.3,2.3,3.3,4.3,5.3,7.3,8.1,9-1,10.2;;/rA:35nC2C2N1N2NCHHAgP4C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHHHH/rB:s1;;s3;s4;s5;s6;s6;s1s5;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:1.4072,1.1637,-.4542;2.3759,.3543,-.3349;1.7078,-1.2257,.4591;.5914,-1.2964,.8211;-.4776,-.6304,.8605;-1.6128,-1.2575,1.5151;-1.4764,-2.353,1.5377;-1.6857,-.9265,2.5669;-.5411,1.5393,-.0107;-2.6522,2.6109,.266;3.7979,.1419,-.5355;4.4649,-1.0381,-.1771;4.5429,1.1836,-1.12;5.8346,-1.1681,-.3941;3.8981,-1.8506,.275;5.9086,1.0466,-1.3359;4.0264,2.1034,-1.402;6.5636,-.1312,-.9725;6.3375,-2.0948,-.1058;6.4677,1.8676,-1.7917;7.6379,-.2389,-1.1403;-2.9012,-.9293,.8063;-2.9698,-.9644,-.5921;-4.0528,-.6022,1.5273;-4.1627,-.6807,-1.2511;-2.0682,-1.2033,-1.1611;-5.2527,-.3257,.8703;-4.0091,-.5633,2.6196;-5.3104,-.3619,-.522;-4.199,-.7096,-2.3427;-6.1447,-.075,1.4491;-6.2475,-.1419,-1.039;-2.9522,3.8188,-.4156;-3.8365,1.8968,-.0448;-3.01,3.0417,1.5689;/R:/0/N:18,29,14,16,25,27,12,13,23,24,2,1,6,11,22,9,3,4,5,10/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,14.3,15.3,16.3,17.1,18.2,20.4 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 1187 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-30_nebtsh_freq HFTyp RHF Charge 0 Mult 1 NEL 160 Dim 376 ENuc 1685.8783287229 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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