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:1.4313,.768,-.5726;2.4195,.0296,-.2746;1.7691,-1.6599,.1886;.6186,-1.9073,.1531;-.4967,-1.3754,-.0988;-1.6455,-2.2651,-.0468;-1.8457,-2.696,-1.0436;-1.4302,-3.1146,.6259;-.5965,.8753,-.7173;-2.7959,1.7615,-.9966;3.8638,-.0593,-.1535;4.5018,-1.0278,.6347;4.6562,.8794,-.8393;5.8903,-1.0535,.7341;3.897,-1.7583,1.1709;6.0422,.8462,-.7377;4.1632,1.6329,-1.4565;6.6676,-.1223,.0493;6.3698,-1.8123,1.3583;6.6398,1.5826,-1.2806;7.7573,-.1481,.1281;-2.8813,-1.5538,.4343;-4.1187,-1.789,-.1707;-2.8173,-.6559,1.5072;-5.2723,-1.1516,.2887;-4.179,-2.4762,-1.0189;-3.9657,-.0119,1.9628;-1.8514,-.4591,1.9785;-5.1985,-.2591,1.3567;-6.2315,-1.35,-.1953;-3.8976,.6856,2.8012;-6.0995,.2434,1.7161;-3.1116,2.5279,-2.1481;-3.9193,.8969,-1.0108;-3.2615,2.6836,-.0263;/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_qcits_freq HFTyp RHF Charge 0 Mult 1 NEL 160 Dim 376 ENuc 1686.0254105088 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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