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:57C3C3C3CC3CCHHHC3CHHOO1O1O1OHCHHCHCHHHCHHHC3HC3CHHHCHHHCHC3CHHHCHHHHAg/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;s45;/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_23_s1 HFTyp RHF Charge 1 Mult 1 NEL 214 Dim 1282 ENuc 3016.5690053911 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 1.126e-05 Time for diagonalization 0.391 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.341 sec Total time needed 0.745 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_23.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:57C3C3C3CC3CCHHHC3CHHOO1O1O1OHCHHCHCHHHCHHHC3HC3CHHHCHHHCHC3CHHHCHHHHAg/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;s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1341.36862958 3016.56900539 -4357.93763497 -7864.48791393 3506.55027896 -2586.90436831 1245.53573873 2.07694110 106.999999054412 106.999999054412 213.999998108825 -125.188282102387 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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158.3457 158.6715 159.0402 159.4955 160.0736 160.5533 161.6721 162.1243 163.5545 164.1059 164.6764 165.5523 166.8135 168.1765 169.1211 171.7279 172.1080 173.0806 173.6735 175.2346 175.9244 176.4833 178.0723 178.5085 178.9627 179.4510 180.6409 181.0014 181.5735 181.9392 184.7994 185.4236 185.9489 186.1329 186.6047 187.1227 187.2626 187.9159 189.0773 190.1194 192.2991 193.3755 193.7695 194.0627 194.5169 195.8581 196.9777 198.6441 199.7655 204.9877 205.7138 211.0969 618.7457 620.2596 621.3566 623.3087 631.0761 631.1113 632.2275 633.1984 634.3981 635.1052 637.7022 638.6856 639.0589 639.6911 641.2615 642.6709 643.6937 644.4485 647.2677 647.9441 648.8882 930.1697 1198.3859 1199.1947 1199.5468 1203.8768 1207.9016 3026.5824 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 0.185389 -0.272999 0.185238 0.096993 0.098112 0.626010 -0.090258 0.121478 0.113712 0.125617 0.304025 -0.166229 0.124891 0.141494 -0.234444 -0.392712 -0.377633 -0.376803 -0.379170 0.219499 -0.371437 0.141373 0.142653 0.048178 0.062188 -0.322889 0.103320 0.116588 0.067231 -0.257483 0.075267 0.098130 0.099732 -0.295050 0.111781 0.017819 -0.218568 0.095291 0.070708 0.111651 -0.214644 0.087787 0.089248 0.107140 -0.104855 0.186467 -0.052859 -0.129718 0.137323 0.004918 0.111490 -0.186770 0.102984 0.096627 0.124743 0.239183 0.452242 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 -0.258510 -0.135791 -0.214412 -0.048546 -0.179478 -0.238273 -0.000042 0.036796 0.033094 0.077912 -0.101333 0.013336 0.046596 0.029827 0.453497 0.207182 0.209938 0.160289 0.348810 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0.9034 0.8753 0.7608 18.5478 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 0.1854 -0.2730 0.1852 0.0970 0.0981 0.6260 -0.0903 0.1215 0.1137 0.1256 0.3040 -0.1662 0.1249 0.1415 -0.2344 -0.3927 -0.3776 -0.3768 -0.3792 0.2195 -0.3714 0.1414 0.1427 0.0482 0.0622 -0.3229 0.1033 0.1166 0.0672 -0.2575 0.0753 0.0981 0.0997 -0.2951 0.1118 0.0178 -0.2186 0.0953 0.0707 0.1117 -0.2146 0.0878 0.0892 0.1071 -0.1049 0.1865 -0.0529 -0.1297 0.1373 0.0049 0.1115 -0.1868 0.1030 0.0966 0.1247 0.2392 0.4522 4.0350 3.4437 4.0455 3.8378 3.9850 3.2802 3.8750 1.0142 1.0217 1.0079 3.8515 3.8061 1.0194 1.0317 2.3350 2.1201 2.0826 2.0941 2.0104 1.0690 4.0382 0.9827 1.0116 3.8765 1.0125 3.9453 1.0040 1.0138 0.9977 3.9449 1.0092 1.0062 1.0093 3.7877 1.0043 3.6833 3.9237 0.9989 1.0076 1.0041 3.9238 1.0023 1.0224 1.0026 3.5933 1.0289 3.8062 3.9204 0.9999 1.0383 1.0049 3.9275 0.9997 1.0078 0.9996 1.1019 1.0372 4.0350 3.4437 4.0455 3.8378 3.9850 3.2802 3.8750 1.0142 1.0217 1.0079 3.8515 3.8061 1.0194 1.0317 2.3350 2.1201 2.0826 2.0941 2.0104 1.0690 4.0382 0.9827 1.0116 3.8765 1.0125 3.9453 1.0040 1.0138 0.9977 3.9449 1.0092 1.0062 1.0093 3.7877 1.0043 3.6833 3.9237 0.9989 1.0076 1.0041 3.9238 1.0023 1.0224 1.0026 3.5933 1.0289 3.8062 3.9204 0.9999 1.0383 1.0049 3.9275 0.9997 1.0078 0.9996 1.1019 1.0372 -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 1.0783 0.9013 1.8973 1.1030 1.2928 1.0015 1.7874 0.9915 0.9066 0.9192 0.8521 1.8061 0.1077 0.9037 0.7565 0.9978 1.0104 0.9021 0.9302 1.4482 0.9948 1.0157 0.8941 0.8346 0.2139 0.2472 0.9261 0.1516 0.9940 0.9747 0.9829 1.0115 0.9333 0.9694 0.9927 0.9942 0.9788 0.9703 0.9934 0.9956 0.9971 1.7941 0.9562 0.9605 0.9851 1.0036 0.9793 0.9812 1.0061 0.9818 0.9800 1.4222 0.2921 1.0278 1.0112 0.2590 0.9798 0.9713 0.9804 0.9773 0.9878 0.9692 0 1 0 5 0 17 1 2 1 10 2 3 2 15 3 4 3 6 3 9 4 5 4 16 4 20 5 18 5 20 6 7 6 8 6 33 10 11 10 14 11 12 11 13 11 23 14 55 15 55 16 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 0.160506 81 84 85 95 96 101 102 103 104 105 a a a a a a a a a a 107 107 107 107 107 107 107 107 107 107 a a a a a a a a a a 0.013210 0.046941 0.013954 0.014262 0.011349 0.010986 0.011723 0.104207 0.624447 0.073554 2 0.161966 99 101 101 101 102 102 103 104 104 104 105 105 a a a a a a a a a a a a 109 108 109 110 108 109 108 108 109 110 108 109 a a a a a a a a a a a a 0.013287 0.068312 0.099026 0.024090 0.049666 0.030365 0.027640 0.223962 0.159868 0.029591 0.065792 0.035518 3 0.166819 102 102 102 103 103 103 104 104 104 106 106 a a a a a a a a a a a 108 109 110 108 109 110 108 109 110 108 110 a a a a a a a a a a a 0.065967 0.086831 0.056781 0.156055 0.206559 0.075631 0.042553 0.140475 0.033996 0.020136 0.010253 4 0.171912 101 102 102 102 103 103 104 a a a a a a a 108 108 109 110 108 110 110 a a a a a a a 0.038820 0.208768 0.014736 0.168971 0.177851 0.199814 0.039354 5 0.183406 104 104 105 105 106 106 106 a a a a a a a 108 109 108 109 108 109 110 a a a a a a a 0.035922 0.011897 0.563169 0.139723 0.159459 0.026058 0.018095 6 0.185689 104 105 105 106 106 106 106 106 a a a a a a a a 108 108 109 107 108 109 110 111 a a a a a a a a 0.026085 0.114583 0.060245 0.016442 0.382406 0.273898 0.054131 0.012669 7 0.187016 75 81 85 89 90 91 92 93 94 95 96 99 100 101 103 a a a a a a a a a a a a a a a 107 107 107 107 107 107 107 107 107 107 107 107 107 107 107 a a a a a a a a a a a a a a a 0.015204 0.014654 0.038146 0.012682 0.019596 0.020245 0.137796 0.014380 0.076601 0.032885 0.024866 0.065245 0.027967 0.342992 0.060593 8 0.201673 104 105 105 105 106 106 106 a a a a a a a 109 108 109 110 107 109 110 a a a a a a a 0.012714 0.022796 0.072439 0.135831 0.460719 0.140396 0.045780 9 0.202603 92 102 104 104 104 105 105 105 105 106 106 106 106 a a a a a a a a a a a a a 107 108 108 109 110 108 109 110 111 107 108 109 110 a a a a a a a a a a a a a 0.013437 0.020964 0.011624 0.017543 0.010679 0.025162 0.113426 0.201957 0.010920 0.389056 0.038483 0.032948 0.019571 10 0.204704 84 85 86 87 89 90 91 92 93 94 95 101 106 106 a a a a a a a a a a a a a a 107 107 107 107 107 107 107 107 107 107 107 107 107 109 a a a a a a a a a a a a a a 0.072055 0.117621 0.011518 0.063259 0.096296 0.111422 0.014947 0.222406 0.023601 0.053076 0.016424 0.031783 0.045622 0.019557 11 0.205613 92 102 103 104 105 105 106 106 106 106 a a a a a a a a a a 107 108 108 108 109 110 107 108 109 110 a a a a a a a a a a 0.010323 0.038764 0.021819 0.018671 0.084815 0.097317 0.032735 0.107886 0.342090 0.160148 12 0.208723 80 86 87 89 90 91 92 95 96 106 a a a a a a a a a a 107 107 107 107 107 107 107 107 107 107 a a a a a a a a a a 0.018252 0.407151 0.133125 0.061757 0.016043 0.209761 0.020733 0.025258 0.018237 0.017480 13 0.210425 83 85 86 87 89 91 92 95 96 a a a a a a a a a 107 107 107 107 107 107 107 107 107 a a a a a a a a a 0.019927 0.231101 0.153020 0.230318 0.114105 0.024904 0.095833 0.025805 0.015844 14 0.213881 82 100 102 102 103 103 103 103 104 104 105 105 105 106 106 a a a a a a a a a a a a a a a 109 109 108 110 108 109 110 111 108 110 108 109 110 109 110 a a a a a a a a a a a a a a a 0.011472 0.011778 0.253333 0.063859 0.083141 0.013056 0.117545 0.016407 0.053586 0.078886 0.010757 0.023599 0.085553 0.030182 0.021648 15 0.224039 95 96 102 102 102 103 103 103 103 104 104 104 104 106 a a a a a a a a a a a a a a 108 108 108 109 110 107 108 109 110 108 109 110 111 110 a a a a a a a a a a a a a a 0.017593 0.014991 0.014102 0.045887 0.072244 0.011611 0.230254 0.186759 0.038705 0.116691 0.013166 0.020098 0.058311 0.010324 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35226.9 35547.4 36612.5 37730.3 40252.9 40754.0 41045.3 44262.1 44466.3 44927.4 45126.8 45809.3 46182.9 46941.4 49170.8 283.9 281.3 273.1 265.0 248.4 245.4 243.6 225.9 224.9 222.6 221.6 218.3 216.5 213.0 203.4 0.003120480 0.008782910 0.001553288 0.004833477 0.237867893 0.053574799 0.006640465 0.030848402 0.045738809 0.004977646 0.027892281 0.010805026 0.010604818 0.037834132 0.070049415 0.02916 0.08134 0.01397 0.04217 1.94542 0.43278 0.05326 0.22944 0.33863 0.03647 0.20348 0.07765 0.07560 0.26534 0.46900 0.00109 0.24699 0.07336 -0.08091 -1.33648 0.61679 -0.18717 -0.04887 0.04388 0.06841 -0.09370 0.08751 -0.27190 -0.26841 -0.38905 -0.05329 -0.04099 0.05590 0.08696 -0.33429 0.21208 -0.01218 0.46946 -0.57372 -0.17497 -0.44034 -0.24391 0.00019 0.38368 -0.08033 0.16224 -0.13659 0.07389 0.16753 -0.21794 0.08586 -0.13446 0.08163 -0.08691 0.03434 -0.02834 0.10246 0.04079 0.21469 0.55784 -0.036733781 -1341.244857800129 231.39254 -232.89378 -1.50124 -76.34942 76.93549 0.58607 47.61809 -46.49859 1.11950 1.96227 4.98768