Orca 5.0.3 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 54 55 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 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 3 3 4 1 Ag ECP Def2-ECP 55 Ag 1 1 Ag ECP Def2-ECP 55 Ag 1 392.09169999999983 AuxInfo=1/0/N:18,22,23,19,7,5,3,17,20,15,4,16,9,10,11,21,14,6,8,12,13,1,2;56/E:(2,3)(14,15)(20,21)(22,23);/CRV:9.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3;/rA:56OOCCCC3CC3CC3C3CC3C3CC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s3;s4;s5;;s8;s6;s6;s1s8s10;s2s8s11;;s14;s9s14;s15;s7;s14;s17;s20;s21;s21;s3;s3;s4;s4;s5;s5;s7;s7;s9;s9;s10;s11;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s1;s2;s22;s22;s22;s23;s23;s23;s12s20s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1568 RIJ-COSX (HFX calculated with COS-X)) on IntName CBG_Ag_37 HFTyp RHF Charge 1 Mult 1 NEL 192 Dim 1217 ENuc 2431.7464604049 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. (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 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 5.054e-06 Time for diagonalization 0.212 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.141 sec Total time needed 0.359 sec Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1568 RIJ-COSX (HFX calculated with COS-X)) on IntName CBG_Ag_37 HFTyp RHF Charge 1 Mult 1 NEL 192 Dim 1217 ENuc 2447.7887172404 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 1 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. (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 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 4.915e-06 Time for diagonalization 0.201 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.132 sec Total time needed 0.340 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 1 1 47 392.09169999999983 AuxInfo=1/0/N:18,22,23,19,7,5,3,17,20,15,4,16,9,10,11,21,14,6,8,12,13,1,2;56/E:(2,3)(14,15)(20,21)(22,23);/CRV:9.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3;/rA:56OOCCCC3CC3CC3C3CC3C3CC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s3;s4;s5;;s8;s6;s6;s1s8s10;s2s8s11;;s14;s9s14;s15;s7;s14;s17;s20;s21;s21;s3;s3;s4;s4;s5;s5;s7;s7;s9;s9;s10;s11;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s1;s2;s22;s22;s22;s23;s23;s23;s12s20s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1 1 wB97X-D3 TightOpt Freq def2-TZVPP def2/J RIJCOSX TIGHTSCF defgrid3 CHELPG maxcore 3400 pal nprocs 8 chelpg grid 0.1 rmax 3.0 392.09169999999983 AuxInfo=1/0/N:18,22,23,19,7,5,3,17,20,15,4,16,9,10,11,21,14,6,8,12,13,1,2;56/E:(2,3)(14,15)(20,21)(22,23);/CRV:9.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3;/rA:56OOCCCC3CC3CC3C3CC3C3CC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s3;s4;s5;;s8;s6;s6;s1s8s10;s2s8s11;;s14;s9s14;s15;s7;s14;s17;s20;s21;s21;s3;s3;s4;s4;s5;s5;s7;s7;s9;s9;s10;s11;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s1;s2;s22;s22;s22;s23;s23;s23;s12s20s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 392.09169999999983 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AuxInfo=1/0/N:18,22,23,19,7,5,3,17,20,15,4,16,9,10,11,21,14,6,8,12,13,1,2;56/E:(2,3)(14,15)(20,21)(22,23);/CRV:9.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3;/rA:56OOCCCC3CC3CC3C3C3C3C3CC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s3;s4;s5;;s8;s6;s6;s1s8s10;s2s8s11;;s14;s9s14;s15;s7;s14;s17;s20;s21;s21;s3;s3;s4;s4;s5;s5;s7;s7;s9;s9;s10;s11;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s1;s2;s22;s22;s22;s23;s23;s23;s20s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 392.09169999999983 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AuxInfo=1/0/N:18,22,23,19,7,5,3,17,20,15,4,16,9,10,11,21,14,6,8,12,13,1,2;56/E:(2,3)(14,15)(20,21)(22,23);/CRV:9.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3;/rA:56OOCCCC3CC3CC3C3C3C3C3CC3CCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s3;s4;s5;;s8;s6;s6;s1s8s10;s2s8s11;;s14;s9s14;s15;s7;s14;s17;s20;s21;s21;s3;s3;s4;s4;s5;s5;s7;s7;s9;s9;s10;s11;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s1;s2;s22;s22;s22;s23;s23;s23;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 392.09169999999983 AuxInfo=1/0/N:18,22,23,19,7,5,3,17,20,15,4,16,9,10,11,21,14,6,8,12,13,1,2;56/E:(2,3)(14,15)(20,21)(22,23);/CRV:9.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3;/rA:56OOCCCC3CC3CC3C3C3C3C3CC3CCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s3;s4;s5;;s8;s6;s6;s1s8s10;s2s8s11;;s14;s9s14;s15;s7;s14;s17;s20;s21;s21;s3;s3;s4;s4;s5;s5;s7;s7;s9;s9;s10;s11;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s1;s2;s22;s22;s22;s23;s23;s23;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 392.09169999999983 AuxInfo=1/0/N:18,22,23,19,7,5,3,17,20,15,4,16,9,10,11,21,14,6,8,12,13,1,2;56/E:(2,3)(14,15)(20,21)(22,23);/CRV:9.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3;/rA:56OOCCCC3CC3CC3C3C3C3C3CC3CCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s3;s4;s5;;s8;s6;s6;s1s8s10;s2s8s11;;s14;s9s14;s15;s7;s14;s17;s20;s21;s21;s3;s3;s4;s4;s5;s5;s7;s7;s9;s9;s10;s11;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s1;s2;s22;s22;s22;s23;s23;s23;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 392.09169999999983 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179.7901 184.1722 184.3234 186.0111 186.6957 187.8938 188.3746 192.7930 192.9287 203.3384 204.0313 204.9421 206.7015 619.5731 622.1263 622.8818 628.7033 629.6855 630.1311 633.5923 633.7455 635.3287 635.6732 636.3599 636.9059 637.7631 638.6777 639.6302 640.3845 641.4274 644.1079 646.6679 647.7070 651.5765 939.3472 1202.2565 1203.4894 3029.4685 1.0000000 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 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 H H Ag -0.289082 -0.284772 -0.138240 -0.098998 -0.127730 -0.002984 -0.092203 0.002436 -0.186069 -0.203345 -0.208856 0.240915 0.284837 0.013801 -0.138467 -0.155818 -0.198430 -0.255477 -0.244633 -0.125581 0.046694 -0.203403 -0.213715 0.076589 0.069687 0.093107 0.094773 0.071584 0.068298 0.058118 0.058433 0.130321 0.127917 0.094057 0.096382 0.098744 0.113422 0.165998 0.117735 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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 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 H H Ag 8.2891 8.2848 6.1382 6.0990 6.1277 6.0030 6.0922 5.9976 6.1861 6.2033 6.2089 5.7591 5.7152 5.9862 6.1385 6.1558 6.1984 6.2555 6.2446 6.1256 5.9533 6.2034 6.2137 0.9234 0.9303 0.9069 0.9052 0.9284 0.9317 0.9419 0.9416 0.8697 0.8721 0.9059 0.9036 0.9013 0.8866 0.8340 0.8823 0.8917 0.9074 0.9212 0.9231 0.9043 0.9078 0.8726 0.8301 0.8037 0.8036 0.9083 0.8716 0.9089 0.9097 0.9003 0.8670 18.8248 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 19.0000 -0.2891 -0.2848 -0.1382 -0.0990 -0.1277 -0.0030 -0.0922 0.0024 -0.1861 -0.2033 -0.2089 0.2409 0.2848 0.0138 -0.1385 -0.1558 -0.1984 -0.2555 -0.2446 -0.1256 0.0467 -0.2034 -0.2137 0.0766 0.0697 0.0931 0.0948 0.0716 0.0683 0.0581 0.0584 0.1303 0.1279 0.0941 0.0964 0.0987 0.1134 0.1660 0.1177 0.1083 0.0926 0.0788 0.0769 0.0957 0.0922 0.1274 0.1699 0.1963 0.1964 0.0917 0.1284 0.0911 0.0903 0.0997 0.1330 0.1752 2.1938 2.2022 3.8677 3.8216 3.8988 3.8311 3.8762 3.5568 3.9765 3.9891 3.9891 3.8973 3.9011 3.5838 3.9277 3.6854 3.9644 3.9675 3.9654 3.6969 3.7554 3.9393 3.9335 1.0146 1.0115 1.0115 1.0109 1.0142 1.0102 1.0090 1.0037 1.0183 1.0075 1.0252 1.0240 1.0116 1.0074 1.0207 1.0071 0.9972 1.0062 1.0026 1.0035 1.0234 1.0009 1.0002 1.0223 1.0440 1.0426 1.0086 0.9982 1.0031 1.0125 1.0067 0.9970 1.5998 2.1938 2.2022 3.8677 3.8216 3.8988 3.8311 3.8762 3.5568 3.9765 3.9891 3.9891 3.8973 3.9011 3.5838 3.9277 3.6854 3.9644 3.9675 3.9654 3.6969 3.7554 3.9393 3.9335 1.0146 1.0115 1.0115 1.0109 1.0142 1.0102 1.0090 1.0037 1.0183 1.0075 1.0252 1.0240 1.0116 1.0074 1.0207 1.0071 0.9972 1.0062 1.0026 1.0035 1.0234 1.0009 1.0002 1.0223 1.0440 1.0426 1.0086 0.9982 1.0031 1.0125 1.0067 0.9970 1.5998 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.0968 0.9971 1.1098 0.9958 0.9032 0.9469 1.0034 1.0044 0.8784 1.0084 1.0076 0.9301 1.0021 1.0060 1.4127 1.4050 0.9511 0.9989 0.9972 0.9111 1.1861 1.2220 0.2803 0.9104 1.0156 1.0281 1.4590 0.9589 1.4837 0.9593 0.9713 1.5693 0.9724 0.1242 0.8829 1.0187 0.9926 1.0379 0.1795 0.9619 0.9852 1.0193 0.9979 0.9934 0.9968 0.9968 0.9844 0.9804 1.3988 0.9971 0.3810 0.9998 0.9951 0.3069 0.9870 0.9716 0.9821 0.9936 0.9831 0.9718 0 11 0 47 1 12 1 48 2 3 2 4 2 23 2 24 3 5 3 25 3 26 4 6 4 27 4 28 5 9 5 10 6 17 6 29 6 30 7 8 7 11 7 12 7 55 8 15 8 31 8 32 9 11 9 33 10 12 10 34 13 14 13 15 13 18 13 55 14 16 14 35 14 36 15 37 15 55 16 19 16 38 16 39 17 40 17 41 17 42 18 43 18 44 18 45 19 20 19 46 19 55 20 21 20 22 20 55 21 49 21 50 21 51 22 52 22 53 22 54 -0.030643521 -1116.924579858319 -82.15663 83.10780 0.95117 -29.00563 28.46413 -0.54150 -9.16984 9.11178 -0.05806 1.09605 2.78593 298.15 1.00 424.35 -1116.92457986 0.49262538 0.02533975 0.00141627 0.00141627 -1116.40378218 0.02817230 0.49262538 0.52079768 -1116.40378218 0.00094421 -1116.40283797 -1116.40283797 -0.08386966 -1116.48670763 0.43787223