Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 5s2p1d 11s6p2d1f 7s7p6d2f1g 5s3p2d1f 3s2p1d 5s3p2d1f 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 56 C C C C C C C H H H C C H H O O O O O H C H H C H C H H H C H H H C H C C H H H C H H H C H C C H H H C H H H H Ag 1 1 1 1 1 1 1 2 2 2 1 1 2 2 3 3 3 3 3 2 1 2 2 1 2 1 2 2 2 1 2 2 2 1 2 1 1 2 2 2 1 2 2 2 1 2 1 1 2 2 2 1 2 2 2 2 4 1 Ag ECP Def2-ECP 56 Ag 1 1 Ag ECP Def2-ECP 56 Ag 1 440.0898999999999 AuxInfo=1/0/N:37,41,48,52,26,30,34,7,45,21,12,36,47,24,4,11,2,3,5,1,6,15,16,17,18,19;57/E:(1,2)(3,4)(5,6);/CRV:7.3,9.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,23.1,24-1,25.1;/rA:57C3C3C3CCC5CHHHC3CHHOO1OO1O3HCHHCHCHHHCHHHCHCC5HHHCHHHCHCCHHHCHHHHAg/rB:s1;s2;s3;s4;s1s5;s4;s7;s7;s4;s2;s11;s12;s12;s11;s3;s5;s1;s6;s19;s6;s21;s21;s12;s24;s24;s26;s26;s26;s24;s30;s30;s30;s7;s34;s34;s36;s37;s37;s37;s36;s41;s41;s41;s21;s45;s45;s47;s48;s48;s48;s47;s52;s52;s52;s15;s5s6s17s19s34s36s37s45s47;/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 1693 RIJ-COSX (HFX calculated with COS-X)) on IntName Humulone_Ag_cisKeto_61 HFTyp RHF Charge 1 Mult 1 NEL 214 Dim 1282 ENuc 3264.6854376760 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 7.820e-06 Time for diagonalization 0.634 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 1.247 sec Total time needed 1.885 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 1693 RIJ-COSX (HFX calculated with COS-X)) on IntName Humulone_Ag_cisKeto_61 HFTyp RHF Charge 1 Mult 1 NEL 214 Dim 1282 ENuc 3015.8632346598 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 1.151e-05 Time for diagonalization 0.590 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.949 sec Total time needed 1.750 sec 1 1 wB97X-D3 TightOpt Freq def2-TZVPP TightSCF defgrid3 CHELPG maxcore 8192 pal nprocs 8 chelpg grid 0.1 rmax 3.0 440.0898999999999 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158.0023 158.1677 158.5557 158.8378 160.0562 160.5638 160.8439 161.4103 162.3139 163.8572 164.6216 165.5657 168.4757 168.9347 170.1608 171.8090 172.8482 173.6677 174.1398 175.6198 176.2412 177.0793 178.6162 179.2206 179.3802 180.2920 180.5270 181.4633 181.5873 182.4011 183.4998 184.7628 185.2665 185.9328 186.4619 186.6163 187.2648 187.3611 189.0627 189.8567 192.1384 193.8976 194.0050 194.4913 194.7935 195.5354 196.4015 198.4689 201.5823 204.8042 206.4460 210.9300 620.1516 621.2619 622.2385 622.8076 630.5282 631.4138 632.4378 633.8645 634.2754 634.6653 637.0867 638.5307 638.8075 638.8496 641.2322 641.6815 642.4672 643.9796 646.6959 647.6190 648.1562 938.6757 1197.4814 1199.9609 1200.1896 1202.9851 1210.6324 3028.8798 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 56 C C C C C C C H H H C C H H O O O O O H C H H C H C H H H C H H H C H C C H H H C H H H C H C C H H H C H H H H Ag 0.109531 -0.231665 0.083643 0.287931 -0.051662 0.553669 -0.285601 0.128009 0.138609 0.119785 0.245122 -0.125708 0.117426 0.110899 -0.225893 -0.373502 -0.285088 -0.343619 -0.341654 0.190221 -0.305244 0.133864 0.129025 -0.008882 0.066129 -0.242883 0.080850 0.095362 0.089638 -0.264430 0.092448 0.094470 0.086768 -0.126218 0.188204 0.053422 -0.193825 0.096209 0.128656 0.098222 -0.218333 0.135368 0.098085 0.102977 -0.073816 0.171408 0.051726 -0.196856 0.097620 0.093274 0.128848 -0.228991 0.134691 0.114353 0.096257 0.237753 0.143400 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 C C C C C C C H H H C C H H O O O O O H C H H C H C H H H C H H H C H C C H H H C H H H C H C C H H H C H H H H Ag -0.267272 -0.135869 -0.217508 -0.045575 -0.243795 -0.233685 0.011565 0.030567 0.049182 0.063527 -0.107009 0.005845 0.042412 0.035248 0.449486 0.189640 0.196423 0.164012 0.338908 -0.112445 0.004807 0.045604 0.045600 -0.096097 0.025763 0.015084 0.009729 0.019527 0.020234 0.018890 0.018973 0.016634 0.018193 -0.007656 0.046469 -0.100031 0.036411 0.028123 0.039159 0.030184 0.039242 0.040153 0.024647 0.031147 -0.019355 0.038127 -0.085772 0.035158 0.027979 0.027780 0.039258 0.039088 0.038686 0.023792 0.031316 -0.163940 0.383437 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 C C C C C C C H H H C C H H O O O O O H C H H C H C H H H C H H H C H C C H H H C H H H C H C C H H H C H H H H Ag 5.8905 6.2317 5.9164 5.7121 6.0517 5.4463 6.2856 0.8720 0.8614 0.8802 5.7549 6.1257 0.8826 0.8891 8.2259 8.3735 8.2851 8.3436 8.3417 0.8098 6.3052 0.8661 0.8710 6.0089 0.9339 6.2429 0.9192 0.9046 0.9104 6.2644 0.9076 0.9055 0.9132 6.1262 0.8118 5.9466 6.1938 0.9038 0.8713 0.9018 6.2183 0.8646 0.9019 0.8970 6.0738 0.8286 5.9483 6.1969 0.9024 0.9067 0.8712 6.2290 0.8653 0.8856 0.9037 0.7622 18.8566 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 8.0000 8.0000 8.0000 8.0000 8.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 19.0000 0.1095 -0.2317 0.0836 0.2879 -0.0517 0.5537 -0.2856 0.1280 0.1386 0.1198 0.2451 -0.1257 0.1174 0.1109 -0.2259 -0.3735 -0.2851 -0.3436 -0.3417 0.1902 -0.3052 0.1339 0.1290 -0.0089 0.0661 -0.2429 0.0808 0.0954 0.0896 -0.2644 0.0924 0.0945 0.0868 -0.1262 0.1882 0.0534 -0.1938 0.0962 0.1287 0.0982 -0.2183 0.1354 0.0981 0.1030 -0.0738 0.1714 0.0517 -0.1969 0.0976 0.0933 0.1288 -0.2290 0.1347 0.1144 0.0963 0.2378 0.1434 4.1270 3.4530 4.1130 3.6386 4.0315 3.2958 3.9860 1.0117 1.0147 1.0372 3.9322 3.8235 1.0232 1.0265 2.3361 2.1423 2.1331 2.1238 2.0981 1.0437 4.0599 1.0098 1.0229 3.8443 1.0220 3.9226 1.0098 1.0068 1.0081 3.9446 1.0081 1.0053 1.0037 3.6149 1.0185 3.7588 3.9253 1.0048 0.9968 1.0091 3.9344 0.9957 1.0103 1.0069 3.6624 1.0285 3.7043 3.9141 1.0042 1.0101 0.9973 3.9379 0.9948 1.0177 1.0085 1.1012 1.6332 4.1270 3.4530 4.1130 3.6386 4.0315 3.2958 3.9860 1.0117 1.0147 1.0372 3.9322 3.8235 1.0232 1.0265 2.3361 2.1423 2.1331 2.1238 2.0981 1.0437 4.0599 1.0098 1.0229 3.8443 1.0220 3.9226 1.0098 1.0068 1.0081 3.9446 1.0081 1.0053 1.0037 3.6149 1.0185 3.7588 3.9253 1.0048 0.9968 1.0091 3.9344 0.9957 1.0103 1.0069 3.6624 1.0285 3.7043 3.9141 1.0042 1.0101 0.9973 3.9379 0.9948 1.0177 1.0085 1.1012 1.6332 -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 0.0000 1.1226 0.8794 1.9824 1.0714 1.3151 0.9560 1.8351 0.9313 0.8145 0.9619 0.7896 2.0485 0.9735 0.8922 1.0155 0.9733 0.9305 0.9698 1.4396 0.9892 1.0018 0.8838 0.8402 0.2091 1.0020 1.0084 0.9940 0.9539 1.0181 0.9519 0.9487 0.9830 0.9941 0.9839 0.9952 0.9963 0.9827 0.9918 1.3840 0.3684 0.9973 1.0127 0.3019 0.9821 0.9659 0.9861 0.9700 0.9901 0.9814 0.9832 1.3831 0.3739 0.9896 0.9977 0.2908 0.9827 0.9923 0.9641 0.9711 0.9950 0.9769 0 1 0 5 0 17 1 2 1 10 2 3 2 15 3 4 3 6 3 9 4 5 4 16 5 18 5 20 6 7 6 8 6 33 10 11 10 14 11 12 11 13 11 23 14 55 15 55 18 19 20 21 20 22 20 44 23 24 23 25 23 29 25 26 25 27 25 28 29 30 29 31 29 32 33 34 33 35 33 56 35 36 35 40 35 56 36 37 36 38 36 39 40 41 40 42 40 43 44 45 44 46 44 56 46 47 46 51 46 56 47 48 47 49 47 50 51 52 51 53 51 54 -0.034516414 -1341.416673391335 -179.12496 182.10203 2.97708 10.74244 -11.33656 -0.59412 -18.69256 18.37452 -0.31804 3.05240 7.75857 298.15 1.00 470.34 -1341.41667339 0.48169777 0.02743678 0.00141627 0.00141627 -1340.90470630 0.03026932 0.48169777 0.51196709 -1340.90470630 0.00094421 -1340.90376209 -1340.90376209 -0.08730829 -1340.99107038 0.42560301