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:1.1265,.6547,1.8249;1.0929,1.2834,3.0566;-.146,1.3733,3.7256;-1.2694,.8494,3.1499;-1.2086,.1963,1.8721;.0303,.1141,1.2413;-.2069,1.862,4.7018;2.0057,1.6974,3.4864;-2.2389,.9092,3.6477;-2.3554,-.3314,1.2845;-3.3027,-.2591,1.8267;2.4523,.6017,1.098;3.2149,.1445,1.7474;2.796,1.6321,.907;-2.2317,-1.1542,-.2594;2.3918,-.2981,-.5189;.1455,-1.6402,-2.5025;.1623,-2.0741,-3.5797;-.6659,2.1455,-1.6458;-3.4536,-.4088,-1.4139;-2.9053,-2.8527,-.0954;3.1777,.8753,-1.687;3.6625,-1.6028,-.3577;.4691,-2.6248,.0051;.6821,-3.6643,.4712;.1153,-.8973,-.7363;-.3525,1.0585,-1.4055;-1.0841,3.5025,-1.9275;3.2713,.3885,-2.6685;4.1721,1.1997,-1.343;2.5249,1.752,-1.8024;3.7117,-2.1678,-1.2998;3.358,-2.297,.4387;4.6547,-1.1853,-.1275;-1.4972,3.5698,-2.943;-.2338,4.1947,-1.843;-1.8612,3.8063,-1.2083;-3.1501,.6219,-1.6412;-4.453,-.3894,-.9537;-3.4951,-.9842,-2.3497;-2.9211,-3.3515,-1.0762;-3.9264,-2.8259,.317;-2.2587,-3.4241,.5837;/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_idppts_freq HFTyp RHF Charge 0 Mult 1 NEL 186 Dim 439 ENuc 2431.3158071252 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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