Orca 5.0.1 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:57C3C3C3CC3CCHHHC3CHHOO1OO1O3HCHHCHCHHHCHHHC3HC3CHHHCHHHC3HC3CHHHCHHHHAg/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;s17s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method Hartree-Fock(GTOs) IntName Humulone_Ag_cisKeto_22 HFTyp RHF Charge 1 Mult 1 NEL 214 Dim 1282 ENuc 2954.9729930291 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 1.207e-05 Time for diagonalization 0.400 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.301 sec Total time needed 0.713 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:57C3C3C3CC3CCHHHC3CHHOO1OO1O3HCHHCHCHHHCHHHC3HC3CHHHCHHHC3HC3CHHHCHHHHAg/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;s17s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1333.39301281 2954.97299303 -4288.36600584 -7739.56217042 3451.19616458 -2576.70428295 1243.31127014 2.07245309 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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166.7146 167.1538 167.3020 169.0441 169.3140 171.0773 171.8116 171.9651 173.3496 173.7401 176.0507 177.2977 178.2740 179.2122 182.3853 182.6289 183.9309 184.2332 185.3092 186.4567 186.8047 187.7823 188.4288 189.6980 190.3462 191.7791 192.0838 192.3622 193.4744 196.3778 196.8451 197.2146 197.4126 197.8980 198.4232 199.1541 199.4464 199.8972 201.6845 203.2919 204.2289 204.4855 205.2735 205.9254 206.7774 208.5925 209.4358 210.7097 215.3423 215.8439 221.0900 645.6702 645.8915 648.1975 650.9046 658.3718 658.8970 659.8248 661.4186 662.6998 665.5267 666.1052 666.3319 667.2236 667.9354 670.0352 670.5386 671.7257 672.0715 674.2387 676.1388 676.6324 928.1465 1237.6678 1240.2269 1240.6931 1244.7598 1249.1012 3025.2469 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 0.200186 -0.292465 0.219717 0.312144 0.089478 0.789512 -0.133643 0.122298 0.096004 0.138411 0.399252 -0.203282 0.109598 0.119262 -0.371021 -0.466847 -0.558307 -0.517899 -0.600309 0.300149 -0.170516 0.105421 0.136222 0.165249 0.051333 -0.228697 0.072686 0.078003 0.060179 -0.283271 0.096187 0.065214 0.054775 -0.176938 0.063468 0.016429 -0.164669 0.069448 0.072874 0.074883 -0.211461 0.047615 0.102319 0.072609 -0.110751 0.057081 -0.031810 -0.168417 0.064045 0.083234 0.073011 -0.176684 0.074228 0.097265 0.024410 0.296393 0.796398 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 -0.205958 -0.149734 -0.190826 -0.025052 -0.130005 -0.197029 0.015012 0.031937 0.022067 0.057885 -0.050507 0.023579 0.043524 0.028908 0.400311 0.141177 0.125116 0.096747 0.315374 -0.111702 0.013470 0.030354 0.035797 -0.081637 0.023972 0.030712 0.011282 0.014532 0.011595 0.021098 0.016149 0.003903 0.009866 -0.033594 0.015401 -0.074790 0.037451 0.017291 0.017032 0.018129 0.028336 0.002101 0.021949 0.018068 -0.036444 0.013604 -0.068945 0.038725 0.016128 0.020443 0.017860 0.033626 0.019223 0.023784 0.001938 -0.142551 0.613315 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 5.7998 6.2925 5.7803 5.6879 5.9105 5.2105 6.1336 0.8777 0.9040 0.8616 5.6007 6.2033 0.8904 0.8807 8.3710 8.4668 8.5583 8.5179 8.6003 0.6999 6.1705 0.8946 0.8638 5.8348 0.9487 6.2287 0.9273 0.9220 0.9398 6.2833 0.9038 0.9348 0.9452 6.1769 0.9365 5.9836 6.1647 0.9306 0.9271 0.9251 6.2115 0.9524 0.8977 0.9274 6.1108 0.9429 6.0318 6.1684 0.9360 0.9168 0.9270 6.1767 0.9258 0.9027 0.9756 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