Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 5s2p1d 7s7p6d2f1g 5s3p2d1f 5s3p2d1f 3s2p1d 6s4p3d2f1g 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 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H Ag 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 1 Ag ECP Def2-ECP 53 Ag 1 392.09169999999983 AuxInfo=1/0/N:23,19,14,13,22,21,20,18,6,5,7,16,17,10,9,15,3,4,11,12,8,1,2;54/E:(12,13)(19,20)(22,23);/CRV:2.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3;/rA:54OOCCCCC3C3C3C3C3C3CCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s3;s5;s4;s4;s6s7;s3;s1s8;s2s8;s9;s10;;s11s15;s12s15;s15;s10;s18;s20;s21;s22;s3;s4;s5;s5;s6;s6;s7;s13;s13;s13;s14;s14;s14;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s1;s2;s22;s22;s23;s23;s23;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method Hartree-Fock(GTOs) IntName CBD_Ag_Iso1_21 HFTyp RHF Charge 1 Mult 1 NEL 190 Dim 1189 ENuc 2493.5444095751 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) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolErr 1.000e-08 Smallest eigenvalue 4.369e-06 Time for diagonalization 0.194 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.126 sec Total time needed 0.324 sec 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 47 392.09169999999983 AuxInfo=1/0/N:23,19,14,13,22,21,20,18,6,5,7,16,17,10,9,15,3,4,11,12,8,1,2;54/E:(12,13)(19,20)(22,23);/CRV:2.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3;/rA:54OOCCCCC3C3C3C3C3C3CCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s3;s5;s4;s4;s6s7;s3;s1s8;s2s8;s9;s10;;s11s15;s12s15;s15;s10;s18;s20;s21;s22;s3;s4;s5;s5;s6;s6;s7;s13;s13;s13;s14;s14;s14;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s1;s2;s22;s22;s23;s23;s23;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1 1 DLPNO-CCSD(T) def2-TZVPP def2-TZVPP/C VeryTightSCF maxcore 4096 pal nprocs 8 392.09169999999983 AuxInfo=1/0/N:23,19,14,13,22,21,20,18,6,5,7,16,17,10,9,15,3,4,11,12,8,1,2;54/E:(12,13)(19,20)(22,23);/CRV:2.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3;/rA:54OOCCCCC3C3C3C3C3C3CCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s3;s5;s4;s4;s6s7;s3;s1s8;s2s8;s9;s10;;s11s15;s12s15;s15;s10;s18;s20;s21;s22;s3;s4;s5;s5;s6;s6;s7;s13;s13;s13;s14;s14;s14;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s1;s2;s22;s22;s23;s23;s23;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1108.70621879 2493.54440958 -3602.25062837 -6509.74495126 2907.49432290 -2127.42071301 1018.71449422 2.08833851 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 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 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