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:57C3C3C3CC3CCHHHC3CHHOO1O1O1OHCHHCHCHHHCHHHCHC3CHHHCHHHCHC3CHHHCHHHHAg/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;s34s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method Hartree-Fock(GTOs) IntName Humulone_transKeto_Neutral_Iso1_81 HFTyp RHF Charge 1 Mult 1 NEL 214 Dim 1282 ENuc 3167.8069257556 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 8.897e-06 Time for diagonalization 0.278 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.312 sec Total time needed 0.617 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:57C3C3C3CC3CCHHHC3CHHOO1O1O1OHCHHCHCHHHCHHHCHC3CHHHCHHHCHC3CHHHCHHHHAg/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;s34s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1333.36661015 3167.80692576 -4501.17353591 -8162.40519161 3661.23165570 -2576.43715423 1243.07054408 2.07263953 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 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166.3335 166.3600 167.3149 168.6442 168.8224 169.8026 170.3516 172.0712 173.6175 174.3410 175.7628 177.9135 178.5589 179.3357 182.1757 183.4625 183.7747 184.6129 187.1979 187.7521 188.7649 188.8416 189.5684 189.8453 191.0417 191.2947 192.1415 192.4404 192.8248 194.4257 195.0033 196.5025 197.3087 197.7061 198.0832 198.8367 199.2891 200.3420 201.4189 203.2072 204.6923 205.4601 206.1351 206.4203 206.9930 208.2742 209.6201 212.0463 215.0489 215.6254 222.3435 648.2327 649.0781 650.1888 650.6416 658.0841 659.4835 660.3894 661.2720 661.7062 662.6137 663.8935 665.6461 666.7212 666.8382 669.1591 669.4435 671.1955 671.4782 674.3337 675.8152 675.9741 944.6520 1239.9376 1240.9627 1243.6067 1244.1676 1249.8548 3030.4376 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 0.291957 -0.220122 0.147387 0.290059 -0.063488 0.621256 -0.172023 0.137052 0.131086 0.128462 0.373051 -0.113274 0.125925 0.109901 -0.360929 -0.504237 -0.403097 -0.535679 -0.408401 0.230358 -0.164137 0.121869 0.113838 0.136799 -0.041394 -0.223655 0.083451 0.059567 0.074639 -0.240367 0.071218 0.074164 0.076215 -0.247175 0.160137 0.091869 -0.171723 0.091322 0.057920 0.123541 -0.203288 0.117017 0.075102 0.085017 -0.264787 0.189437 0.108961 -0.187146 0.076022 0.074097 0.115189 -0.202869 0.073253 0.116521 0.107678 0.303139 0.363310 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 -0.216221 -0.145095 -0.184116 -0.032137 -0.193091 -0.212251 0.029054 0.041285 0.039290 0.064375 -0.043408 0.025789 0.040336 0.034869 0.398431 0.122722 0.134433 0.096370 0.300129 -0.109484 0.017297 0.037720 0.038613 -0.086790 0.011395 0.023721 0.018400 0.002430 0.011562 0.032404 0.011922 0.011040 0.016133 -0.007189 0.035899 -0.063771 0.051367 0.020687 0.024912 0.034274 0.046216 0.034983 0.024577 0.024107 -0.017112 0.035503 -0.056656 0.044497 0.022432 0.020250 0.033197 0.048009 0.022707 0.031497 0.017895 -0.153315 0.387906 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 5.7080 6.2201 5.8526 5.7099 6.0635 5.3787 6.1720 0.8629 0.8689 0.8715 5.6269 6.1133 0.8741 0.8901 8.3609 8.5042 8.4031 8.5357 8.4084 0.7696 6.1641 0.8781 0.8862 5.8632 1.0414 6.2237 0.9165 0.9404 0.9254 6.2404 0.9288 0.9258 0.9238 6.2472 0.8399 5.9081 6.1717 0.9087 0.9421 0.8765 6.2033 0.8830 0.9249 0.9150 6.2648 0.8106 5.8910 6.1871 0.9240 0.9259 0.8848 6.2029 0.9267 0.8835 0.8923 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