Orca 6.0.0 RELEASE 1 2 3 4 5 11s6p2d1f 5s2p1d 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s3p2d1f 3s2p1d 5s3p2d1f 5s3p2d1f 5s3p2d1f 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H H H H N B B B B B B B B B B F F F F F F F F F F F F B B N H H H 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 2 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 4 4 3 2 2 2 517.8439383999998 AuxInfo=1/0/N:16,13,19,10,22,7,25,4,28,1,31,62,37;38,41,43,46,47,61,44,40,60,39,42,45,58,50,59,51,54,57,49,48,56,52,55,53/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13);(1,2,3,4,5,6,7,8,9,10,11,12)(13,14,15,16,17,18,19,20,21,22,23,24)/CRV:12.4,13.4;1.6,2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6/rA:65nCHHCHHCHHCHHCHHCHHCHHCHHCHHCHHCHHHHHN4B6B6B6B6B6B6B6B6B6B6FFFFFFFFFFFFB6B6N4HHH/rB:s1;s1;s1;s4;s4;s4;s7;s7;s7;s10;s10;s10;s13;s13;s13;s16;s16;s16;s19;s19;s19;s22;s22;s22;s25;s25;s25;s28;s28;s28;s31;s31;;;;s31s34s35s36;;;s39;s38s40;s39;s38s41;s40s41s43;s39s40s42s44;s38s39s40s41;s38s42s43;s40;s44;s41;s46;s39;s45;s47;s42;;;s38;s43;s42s43s44s45s47s56;s38s39s42s46s47s57;s1;s62;s62;s62;/rC:-1.1841,3.5553,-.4629;-.3701,4.2212,-.7473;-1.7355,3.2644,-1.3545;-.7202,2.3241,.2917;-1.6109,1.8083,.6608;-.1163,2.6008,1.1603;.044,1.3616,-.6235;1.0603,1.7219,-.7957;-.4543,1.3628,-1.5965;.038,-.0796,-.0767;-.649,-.1223,.7714;1.0187,-.3582,.3177;-.4465,-1.0971,-1.1141;.3553,-1.3418,-1.8142;-1.2307,-.6152,-1.6987;-1.0424,-2.3663,-.4958;-1.5007,-2.0927,.4602;-.2656,-3.1011,-.2636;-2.1342,-2.9822,-1.3738;-1.6991,-3.528,-2.2167;-2.712,-2.1597,-1.8067;-3.1027,-3.8714,-.5956;-3.2993,-3.3913,.3699;-2.6585,-4.8453,-.3687;-4.4409,-4.0405,-1.3167;-4.3308,-4.6811,-2.196;-4.7099,-3.0557,-1.71;-5.5536,-4.5864,-.4041;-5.2609,-4.4693,.6453;-5.6987,-5.6575,-.5568;-6.9005,-3.9026,-.5972;-7.658,-4.3187,.0663;-7.2573,-3.9809,-1.6242;-6.2748,-1.9374,-1.0316;-7.6755,-1.9437,-.214;-6.2681,-2.2604,.5688;-6.7845,-2.4465,-.292;-7.2615,1.6299,-2.101;-6.6625,1.9388,.7378;-6.2528,3.4707,-.0998;-6.6282,3.284,-1.8508;-5.5927,.6649,.0664;-5.5502,1.9975,-2.5133;-4.9536,3.1225,-1.2727;-4.9751,2.2983,.3055;-7.697,2.5469,-.6083;-5.9589,.487,-1.6681;-6.2788,4.6922,.5369;-3.9758,4.094,-1.5484;-7.0131,4.3539,-2.6146;-8.9745,2.9805,-.3825;-7.0884,1.8815,2.0418;-3.9943,2.6044,1.2784;-5.8567,-.793,-2.2594;-5.1878,-.4482,.818;-3.2188,.961,-1.3487;-8.2195,-.1729,-.2046;-8.1898,1.3056,-3.0568;-5.0759,2.0137,-3.801;-4.5236,1.3994,-1.1633;-7.2718,.8207,-.5081;-2.1544,4.3512,.3699;-1.6886,4.8746,1.1055;-2.7018,4.9772,-.2214;-2.8479,3.7115,.8028; Method DFT(GTOs) Exchange WB97X-V Correlation WB97X-V PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.167000 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.833000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 RI-approximation to the Coulomb term is turned on functions 2121 RIJ-COSX (HFX calculated with COS-X)) on IntName diamino_11_b12f12x2_n_opt_freq HFTyp RHF Charge 0 Mult 1 NEL 276 Dim 1539 ENuc 4661.2489333621 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 50 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. 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