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:.9265,.0432,.3151;2.0784,-.1996,-.1351;1.879,-1.0951,-1.9385;.7288,-1.2215,-2.0998;-.3436,-.9015,-1.5481;-1.5383,-1.6452,-1.9004;-1.9483,-1.3129,-2.872;-1.3128,-2.7227,-1.9944;-.8392,.7006,1.0655;-2.7637,1.7814,1.9252;3.5134,-.0664,.0213;4.4282,-.946,-.5777;4.0157,.9774,.8213;5.7973,-.789,-.3782;4.0497,-1.7525,-1.2052;5.3838,1.1357,1.0092;3.3081,1.6673,1.2853;6.2832,.2532,.4087;6.4934,-1.4876,-.8504;5.7552,1.9662,1.6156;7.3586,.3778,.5565;-2.5893,-1.4709,-.8357;-3.7152,-.6715,-1.0499;-2.455,-2.1269,.3954;-4.7076,-.5596,-.0743;-3.8244,-.146,-2.0028;-3.4428,-2.0189,1.3714;-1.5662,-2.7357,.5802;-4.58,-1.2446,1.133;-5.5937,.0508,-.2682;-3.3313,-2.553,2.318;-5.3684,-1.1795,1.8876;-2.5671,2.7014,2.9866;-3.5147,2.6225,1.0683;-3.8312,1.041,2.4826;/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_degsm_freq HFTyp RHF Charge 0 Mult 1 NEL 160 Dim 376 ENuc 1688.9763375902 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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