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 1 440.0898999999999 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:57C3C3C3CC3CCHHHC3CHHOO1O1O1OHCHHCHCHHHCHHHCHCCHHHCHHHCHCCHHHCHHHHAg/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;s34s36s45s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method Hartree-Fock(GTOs) IntName Humulone_transKeto_Neutral_Iso1_76 HFTyp RHF Charge 1 Mult 1 NEL 214 Dim 1282 ENuc 3046.7111998534 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 1.074e-05 Time for diagonalization 0.480 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.270 sec Total time needed 0.779 sec 1 1 DLPNO-CCSD(T) def2-TZVPP def2-TZVPP/C VeryTightSCF maxcore 8192 pal nprocs 8 440.0898999999999 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:57C3C3C3CC3CCHHHC3CHHOO1O1O1OHCHHCHCHHHCHHHCHCCHHHCHHHCHCCHHHCHHHHAg/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;s34s36s45s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1333.37631637 3046.71119985 -4380.08751622 -7921.01715509 3540.92963887 -2576.39300252 1243.01668615 2.07269382 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 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166.3884 166.5180 166.8355 168.5272 169.0104 169.1933 169.5472 171.9693 173.4635 173.6926 176.4216 177.9285 178.6260 179.7225 182.7583 183.8179 184.4223 184.5429 187.3269 187.5744 188.9106 189.1329 189.7029 189.9606 191.4091 191.5930 191.8760 192.1379 193.0790 193.8804 195.0248 196.3989 197.0593 197.5922 198.1906 198.6226 198.9567 200.3323 200.8649 203.1277 203.8020 205.0513 205.8446 206.3500 206.6459 207.8490 209.4728 212.0650 215.0086 215.5919 221.2133 648.0377 649.1664 649.2328 650.3053 658.4146 658.4550 659.2818 661.2996 661.8693 662.4401 663.1132 665.7112 666.4712 667.0116 668.7664 669.1916 670.8472 672.0239 674.5668 675.0823 675.8111 945.4308 1238.1514 1239.5612 1241.7229 1243.4246 1249.7566 3030.7039 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 0.195247 -0.258133 0.172555 0.427490 -0.185425 0.757886 -0.298045 0.144835 0.097432 0.144518 0.388176 -0.167008 0.113547 0.097099 -0.366512 -0.492566 -0.420711 -0.488030 -0.403717 0.226519 -0.129023 0.130598 0.104075 0.121635 0.052450 -0.232860 0.061107 0.073258 0.074640 -0.242220 0.086687 0.038069 0.066470 -0.170045 0.169517 0.072713 -0.190558 0.078403 0.089625 0.121566 -0.178995 0.114037 0.083870 0.076825 -0.336791 0.197478 0.172708 -0.189586 0.082604 0.115115 0.074152 -0.213197 0.120339 0.086058 0.088790 0.294443 0.350884 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 -0.211034 -0.149443 -0.185819 -0.024351 -0.181116 -0.209003 0.020682 0.047359 0.030421 0.056885 -0.050810 0.023681 0.040422 0.029168 0.394817 0.115754 0.124358 0.097351 0.302425 -0.111149 0.013925 0.049296 0.031124 -0.079218 0.023539 0.029940 0.011686 0.011571 0.013202 0.022367 0.012689 0.000650 0.011017 -0.008365 0.041239 -0.074332 0.048970 0.018473 0.025333 0.035004 0.047910 0.033173 0.025324 0.021572 -0.002061 0.035724 -0.078149 0.045326 0.024250 0.033820 0.020337 0.047286 0.032961 0.024994 0.021588 -0.142696 0.409930 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 5.8048 6.2581 5.8274 5.5725 6.1854 5.2421 6.2980 0.8552 0.9026 0.8555 5.6118 6.1670 0.8865 0.9029 8.3665 8.4926 8.4207 8.4880 8.4037 0.7735 6.1290 0.8694 0.8959 5.8784 0.9475 6.2329 0.9389 0.9267 0.9254 6.2422 0.9133 0.9619 0.9335 6.1700 0.8305 5.9273 6.1906 0.9216 0.9104 0.8784 6.1790 0.8860 0.9161 0.9232 6.3368 0.8025 5.8273 6.1896 0.9174 0.8849 0.9258 6.2132 0.8797 0.9139 0.9112 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