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:57C3C3C3CC3CCHHHC3CHHOO1O1OOHCHHCHCHHHCHHHC3HC3CHHHCHHHC3HC3CHHHCHHHHAg/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;s18;/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_transKeto_Neutral_Iso1_34_s1 HFTyp RHF Charge 1 Mult 1 NEL 214 Dim 1282 ENuc 2962.0238062165 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) 5.000e-05 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.588e-05 Time for diagonalization 0.393 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.320 sec Total time needed 0.724 sec 1 1 wB97X-D3 def2-TZVPP defgrid3 ESD(ABS) maxcore 8192 pal nprocs 8 tddft nroots=15 iroot=1 tda false esd GSHESSIAN "Humulone_transKeto_Neutral_Iso1_34.hess" hessflag VG unit nm LINES gaussian USEJ FALSE 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:57C3C3C3CC3CCHHHC3CHHOO1O1OOHCHHCHCHHHCHHHC3HC3CHHHCHHHC3HC3CHHHCHHHHAg/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;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1341.37077489 2962.02380622 -4303.39458111 -7755.48651436 3452.09193325 -2586.92179690 1245.55102201 2.07692961 107.000021289584 107.000021289584 214.000042579169 -125.183802440419 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 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0.9025 0.8995 0.7567 18.5126 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 0.1608 -0.2359 0.1120 0.1834 0.1038 0.6927 -0.1935 0.1138 0.1339 0.1220 0.2559 -0.1016 0.0873 0.1255 -0.2253 -0.3513 -0.2983 -0.4723 -0.3801 0.2122 -0.3734 0.1424 0.1363 -0.0103 0.0651 -0.2632 0.0926 0.0777 0.0993 -0.2411 0.0909 0.0976 0.0856 -0.1767 0.0881 -0.0276 -0.2298 0.0703 0.0986 0.1043 -0.1954 0.0943 0.0840 0.0905 -0.1964 0.1814 0.0031 -0.2132 0.1071 0.0716 0.1411 -0.1938 0.1253 0.0975 0.1005 0.2433 0.4874 3.8861 3.4288 4.1389 3.6955 4.0955 3.2409 3.9385 1.0045 1.0048 1.0331 3.9231 3.8025 1.0283 1.0227 2.3412 2.1806 2.1688 1.9557 2.0276 1.0744 4.0807 1.0098 0.9945 3.8366 1.0223 3.9445 1.0038 1.0064 1.0084 3.9307 1.0073 1.0064 1.0108 3.8589 1.0316 3.8006 3.9395 1.0148 1.0000 1.0018 3.9409 0.9995 1.0110 1.0009 3.6816 1.0177 3.6445 3.9669 1.0051 1.0069 1.0012 3.9232 0.9999 1.0074 0.9990 1.1081 0.9476 3.8861 3.4288 4.1389 3.6955 4.0955 3.2409 3.9385 1.0045 1.0048 1.0331 3.9231 3.8025 1.0283 1.0227 2.3412 2.1806 2.1688 1.9557 2.0276 1.0744 4.0807 1.0098 0.9945 3.8366 1.0223 3.9445 1.0038 1.0064 1.0084 3.9307 1.0073 1.0064 1.0108 3.8589 1.0316 3.8006 3.9395 1.0148 1.0000 1.0018 3.9409 0.9995 1.0110 1.0009 3.6816 1.0177 3.6445 3.9669 1.0051 1.0069 1.0012 3.9232 0.9999 1.0074 0.9990 1.1081 0.9476 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 1.1532 0.8209 1.6460 1.0757 1.2499 1.0214 1.8681 0.9536 0.8068 0.9535 0.9257 2.0153 0.9045 0.7513 0.9809 1.0053 0.9640 0.9644 1.4881 1.0076 0.9911 0.8798 0.7967 0.2561 0.2558 0.9405 0.1710 0.9728 1.0270 0.9817 1.0193 0.9448 0.9558 0.9824 0.9972 0.9960 0.9837 0.9927 0.9840 0.9742 1.8547 0.9579 0.9758 1.0035 0.9814 0.9821 0.9795 0.9981 0.9803 0.9932 1.4833 0.2481 0.9854 1.0022 0.2023 0.9799 0.9977 0.9791 0.9692 0.9926 0.9775 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 17 56 18 19 18 56 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 35 36 35 40 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 SINGLET 1 0.155652 83 84 85 91 95 103 104 105 a a a a a a a a 107 107 107 107 107 107 107 107 a a a a a a a a 0.024442 0.041965 0.011041 0.013361 0.029843 0.127597 0.039462 0.639295 2 0.160099 102 102 103 103 104 104 105 106 106 a a a a a a a a a 108 109 108 109 108 109 108 108 109 a a a a a a a a a 0.043543 0.134725 0.046759 0.085598 0.207335 0.185544 0.011629 0.073316 0.120337 3 0.164438 100 100 101 101 101 102 102 102 103 103 104 104 104 104 105 105 105 a a a a a a a a a a a a a a a a a 110 111 108 109 110 108 110 111 110 111 108 109 110 111 108 109 110 a a a a a a a a a a a a a a a a a 0.033645 0.014401 0.044808 0.017434 0.019080 0.118831 0.018331 0.017715 0.020529 0.011959 0.154491 0.116998 0.012252 0.027428 0.173805 0.052669 0.011173 4 0.170154 100 100 100 100 101 101 102 102 103 103 103 104 104 105 105 105 106 106 a a a a a a a a a a a a a a a a a a 108 109 110 111 108 109 110 111 108 110 111 110 111 108 109 110 108 110 a a a a a a a a a a a a a a a a a a 0.061132 0.013390 0.021110 0.022397 0.068370 0.018307 0.085974 0.040486 0.035512 0.026493 0.015548 0.124978 0.057418 0.146988 0.043407 0.019759 0.050522 0.015660 5 0.180579 79 84 85 90 91 92 93 95 98 99 100 101 102 103 103 104 104 106 a a a a a a a a a a a a a a a a a a 107 107 107 107 107 107 107 107 107 107 107 107 107 107 108 107 108 108 a a a a a a a a a a a a a a a a a a 0.011830 0.021452 0.014507 0.031606 0.016990 0.018485 0.133462 0.116012 0.011861 0.015281 0.075265 0.252138 0.044697 0.057897 0.017694 0.016220 0.019182 0.011343 6 0.183717 101 103 103 104 104 104 105 105 106 106 106 106 a a a a a a a a a a a a 107 108 109 107 108 109 108 109 108 109 110 111 a a a a a a a a a a a a 0.016236 0.157900 0.048885 0.010263 0.099874 0.029646 0.218469 0.016175 0.238026 0.018448 0.031538 0.015923 7 0.189199 102 102 103 103 104 104 104 105 106 106 106 106 a a a a a a a a a a a a 108 109 108 109 108 109 110 108 108 109 110 111 a a a a a a a a a a a a 0.013968 0.014261 0.083635 0.015864 0.159656 0.049509 0.024339 0.084636 0.175054 0.208486 0.061142 0.012174 8 0.193051 102 102 103 104 104 105 106 106 106 106 a a a a a a a a a a 108 109 108 108 109 109 107 108 109 111 a a a a a a a a a a 0.081782 0.012203 0.142333 0.022592 0.029538 0.033947 0.024554 0.138792 0.397812 0.027135 9 0.195774 83 85 88 93 95 96 100 101 102 103 104 105 a a a a a a a a a a a a 107 107 107 107 107 107 107 107 107 107 107 107 a a a a a a a a a a a a 0.075893 0.054797 0.378745 0.060272 0.120817 0.026746 0.018090 0.036492 0.010319 0.060901 0.050362 0.011395 10 0.201796 80 83 85 86 88 89 90 91 93 95 103 105 a a a a a a a a a a a a 107 107 107 107 107 107 107 107 107 107 107 107 a a a a a a a a a a a a 0.012993 0.062904 0.043990 0.022081 0.111910 0.403577 0.042841 0.104859 0.035230 0.027333 0.021505 0.010681 11 0.204692 84 85 86 88 90 92 93 95 102 103 103 105 a a a a a a a a a a a a 107 107 107 107 107 107 107 107 108 108 109 109 a a a a a a a a a a a a 0.056844 0.053283 0.395781 0.055009 0.109429 0.015766 0.131611 0.017318 0.013211 0.015286 0.026475 0.011006 12 0.204791 86 88 102 102 103 103 103 104 104 105 105 106 106 106 a a a a a a a a a a a a a a 107 107 108 109 108 109 110 108 110 109 110 109 110 111 a a a a a a a a a a a a a a 0.050910 0.018822 0.113010 0.022335 0.079802 0.222492 0.022886 0.024736 0.014416 0.159492 0.013648 0.026770 0.057331 0.028481 13 0.209804 102 103 103 104 104 104 104 105 106 106 106 106 106 a a a a a a a a a a a a a 108 108 109 107 108 109 110 109 107 108 109 110 111 a a a a a a a a a a a a a 0.020288 0.013595 0.047378 0.014649 0.033084 0.312154 0.069182 0.190387 0.011874 0.015702 0.116865 0.031429 0.022825 14 0.213765 88 106 106 106 106 a a a a a 107 107 109 110 111 a a a a a 0.024870 0.853502 0.016202 0.031944 0.018539 15 0.221812 102 102 103 103 104 104 105 105 106 106 106 106 a a a a a a a a a a a a 109 110 108 109 107 108 108 110 107 108 110 111 a a a a a a a a a a a a 0.022202 0.020064 0.083224 0.016100 0.017653 0.015948 0.033603 0.034621 0.037552 0.167134 0.340784 0.111829 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 34161.8 35137.6 36090.0 37344.5 39632.5 40321.2 41524.4 42369.9 42967.4 44289.1 44924.8 44946.4 46046.6 46915.9 48682.2 292.7 284.6 277.1 267.8 252.3 248.0 240.8 236.0 232.7 225.8 222.6 222.5 217.2 213.1 205.4 0.005115237 0.010552983 0.004562375 0.031035768 0.013368275 0.213203046 0.089050747 0.041021738 0.002717805 0.004184415 0.006100480 0.063837089 0.185773957 0.014587566 0.037865574 0.04929 0.09887 0.04162 0.27360 0.11105 1.74074 0.70601 0.31874 0.02082 0.03110 0.04470 0.46758 1.32820 0.10236 0.25606 0.05187 0.27720 0.07669 -0.44176 0.09252 0.70907 0.49306 0.40182 -0.02354 -0.11155 0.00945 0.67647 1.09855 0.30203 0.39748 0.15297 -0.14478 -0.17120 -0.26636 0.27721 -1.10042 0.67501 -0.34841 -0.04431 -0.08444 -0.13510 0.06880 0.34384 0.06122 0.09940 -0.15233 0.03272 0.08018 0.08659 0.16012 -0.16444 0.08521 -0.18944 -0.13530 -0.10738 -0.16237 0.07234 -0.05617 0.08599 0.29697 -0.034463599 -1341.249586055953 207.39250 -209.21777 -1.82526 104.46958 -105.64916 -1.17957 44.82522 -43.88731 0.93791 2.36699 6.01642