Orca 5.0.4 RELEASE 1 2 3 4 5 6 7s4p1d 7s4p1d 4s1p 10s7p1d 7s4p1d 7s6p5d1f 3s2p1d 3s2p1d 2s1p 4s3p1d 3s2p1d 6s3p2d1f 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 35 36 37 38 39 40 41 42 C C C C C N H H H C H C H H P P C O C C C C C C O Re N C H H H H H H H H H H H H H H H 1 1 1 1 1 2 3 3 3 1 3 1 3 3 4 4 1 5 1 1 1 1 1 1 5 6 2 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 1 Re ECP Def2-ECP 25 Re 1 488.32722199999995 AuxInfo=1/0/N:20,21,22,23,3,4,2,10,12,5,1,6,15,16;28,19,27;17,18;24,25;26/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12-1;2.2,3.1;2*1.1,2.1;/rA:43nC3C3C3C3C3NHHHC3HCHHP4P4C2O1C2CCCCC2O1ReN2CHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s1;s12;s12;s10;s12;;s17;;s15;s15;s16;s16;;s24;s6s15s16s17s24;s19s26;s19;s22;s22;s22;s23;s23;s23;s28;s28;s28;s20;s20;s20;s21;s21;s21;/rC:1.2287,.3775,1.7853;1.1993,1.2231,2.883;-.0278,1.8,3.2503;-1.1576,1.5311,2.5147;-1.0864,.6778,1.3778;.1226,.1094,1.0522;-.0839,2.4577,4.1217;2.1103,1.4142,3.4504;-2.1229,1.9627,2.7848;-2.1947,.4729,.5114;-3.1648,.8516,.8537;2.5003,-.2919,1.3497;2.5027,-1.3357,1.7115;3.3845,.2125,1.7683;-2.1105,-.9907,-.5264;2.5294,-.4311,-.4991;.3841,-1.7345,-2.6356;.4576,-2.1702,-3.7086;-1.165,1.7226,-1.1235;-3.2716,-.7018,-1.91;-2.8979,-2.3788,.3722;3.1683,1.1918,-1.0496;3.9049,-1.5846,-.8263;.5476,-2.7071,-.1228;.7147,-3.7461,.3752;.2661,-.9902,-.8767;-.2893,1.0388,-1.5313;-1.9097,2.9792,-1.0555;3.2427,1.192,-2.1467;4.151,1.4237,-.6112;2.4384,1.9621,-.7621;4.0338,-1.678,-1.9144;3.6337,-2.5736,-.4299;4.8491,-1.2451,-.3736;-2.9649,2.8119,-1.3122;-1.4709,3.7098,-1.7532;-1.8658,3.3773,-.0316;-2.8725,.0915,-2.5561;-4.27,-.4167,-1.5432;-3.3538,-1.623,-2.5049;-2.8762,-3.2838,-.2533;-3.938,-2.1429,.6436;-2.3177,-2.5744,1.2846;/R:/0/N:28,20,21,22,23,19,3,4,2,10,12,17,24,5,1,27,6,18,25,15,16,26/E:(2,3)(4,5)(12,13)(18,19)/CRV:6.2,7.3,8.3,9.3,10.3,12.2,13.2,14.3,15.3,16.2,18.1,19.1,20.4,21.4 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 1353 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-18_dhs_freq HFTyp RHF Charge 0 Mult 1 NEL 186 Dim 439 ENuc 2474.2099979769 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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