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_3 HFTyp RHF Charge 1 Mult 1 NEL 214 Dim 1282 ENuc 3086.4359839560 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 9.313e-06 Time for diagonalization 0.237 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.216 sec Total time needed 0.466 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1333.37413814 3086.43598396 -4419.81012209 -7999.89159484 3580.08147275 -2576.38985878 1243.01572064 2.07269290 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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166.6260 166.7292 166.9362 168.0734 169.2670 169.5236 170.5048 172.1595 173.4976 175.0596 176.1831 177.7872 178.7838 179.8132 182.2338 183.7301 184.0526 184.4577 187.5372 187.9609 188.2073 188.7480 189.6734 189.8376 191.2280 191.3562 191.8963 192.7974 193.6080 193.8253 195.7873 196.3063 197.2081 197.4977 197.8539 198.4354 199.0972 200.5228 202.1912 203.8335 204.7990 205.3186 205.8358 206.0375 206.7994 207.1954 209.2202 212.6990 215.0104 215.6600 222.3131 647.7521 649.0227 650.6148 652.0929 658.5749 659.1245 659.7886 660.2942 661.2591 662.8197 663.1984 665.8801 666.2017 666.6573 668.8530 669.0498 670.7561 671.3441 674.1390 675.5693 675.9795 946.1773 1239.0982 1240.0815 1243.7285 1244.4302 1247.1330 3030.9029 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 0.242077 -0.298921 0.278111 0.137671 0.046667 0.637506 -0.161619 0.130986 0.119021 0.130365 0.365549 -0.124499 0.126914 0.105933 -0.356660 -0.522174 -0.432370 -0.462375 -0.387196 0.232461 -0.213921 0.146532 0.102304 0.083839 0.017157 -0.216148 0.073225 0.062898 0.079534 -0.226316 0.070049 0.077861 0.068210 -0.246208 0.187984 0.122161 -0.209988 0.078258 0.116224 0.104590 -0.187814 0.079984 0.075118 0.114682 -0.291596 0.173121 0.123351 -0.206544 0.123050 0.090083 0.083509 -0.177551 0.075580 0.117933 0.079631 0.300821 0.340950 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 -0.183019 -0.155749 -0.227185 -0.044713 -0.181965 -0.218465 0.025148 0.041947 0.035353 0.066674 -0.053171 0.020751 0.039147 0.030065 0.396766 0.084266 0.123855 0.146731 0.312795 -0.111583 0.020800 0.051468 0.034563 -0.085030 0.016318 0.029435 0.016607 0.006350 0.014246 0.031958 0.014442 0.014013 0.009728 -0.018075 0.036158 -0.066054 0.047221 0.023240 0.031298 0.019915 0.044672 0.023158 0.020354 0.033680 -0.010474 0.034426 -0.073672 0.050448 0.035965 0.025748 0.020257 0.048626 0.022708 0.034642 0.025411 -0.148028 0.415832 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 5.7579 6.2989 5.7219 5.8623 5.9533 5.3625 6.1616 0.8690 0.8810 0.8696 5.6345 6.1245 0.8731 0.8941 8.3567 8.5222 8.4324 8.4624 8.3872 0.7675 6.2139 0.8535 0.8977 5.9162 0.9828 6.2161 0.9268 0.9371 0.9205 6.2263 0.9300 0.9221 0.9318 6.2462 0.8120 5.8778 6.2100 0.9217 0.8838 0.8954 6.1878 0.9200 0.9249 0.8853 6.2916 0.8269 5.8766 6.2065 0.8769 0.9099 0.9165 6.1776 0.9244 0.8821 0.9204 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