Orca 5.0.4 RELEASE 1 2 7s4p1d 4s1p 3s2p1d 2s1p 0 1 2 3 C H H H 1 2 2 2 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5922,1.966,-.0644;-4.5686,2.3137,.0276;-6.1032,1.5479,.7967;-6.1029,2.0316,-1.0194; Method Hartree-Fock(GTOs) RI-approximation to the Coulomb term is turned on functions 82 RIJ-COSX (HFX calculated with COS-X)) on IntName CH3_hess_orca HFTyp UHF Charge 0 Mult 2 NEL 9 Dim 29 ENuc 9.6239775660 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) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 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 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.238e-02 Time for diagonalization 0.000 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.000 sec Total time needed 0.001 sec 6 1 1 1 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5922,1.966,-.0644;-4.5686,2.3137,.0276;-6.1032,1.5479,.7967;-6.1029,2.0316,-1.0194; 0 2 RIJCOSX NumFreq NoFrozenCore MP2 def2-SVP def2-SVP/C output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 16 0.00151 -0.00112 0.00039 -0.00369 0.00248 -0.00121 -0.00146 0.00054 -0.00092 0.00157 0.00399 0.00151 -0.00112 0.00039 -0.00369 0.00248 -0.00122 -0.00146 0.00054 -0.00091 0.00157 0.00399 MP2 UNRELAXED 0 1 2 3 C H H H -0.038211 0.012732 0.012775 0.012705 1.058245 -0.019407 -0.019432 -0.019406 0 1 2 3 C H H H -0.038040 0.012674 0.012718 0.012647 1.054886 -0.018287 -0.018312 -0.018287 0 1 2 3 C H H H 6.2039 0.9320 0.9318 0.9323 6.0000 1.0000 1.0000 1.0000 -0.2039 0.0680 0.0682 0.0677 3.9529 0.9819 0.9819 0.9821 2.9483 0.9721 0.9720 0.9722 1.0046 0.0098 0.0098 0.0098 0.9827 0.9827 0.9829 0 1 0 2 0 3 0 1 2 3 C H H H 6.2083 0.9305 0.9304 0.9308 6.0000 1.0000 1.0000 1.0000 -0.2083 0.0695 0.0696 0.0692 4.0309 0.9910 0.9909 0.9911 2.8511 0.9390 0.9390 0.9392 1.1798 0.0519 0.0519 0.0519 0.9503 0.9503 0.9505 0 1 0 2 0 3 0.0000000 1.0000000 0 1 2 3 C H H H -0.203896 0.068027 0.068157 0.067712 1.281820 -0.093938 -0.093941 -0.093940 0.0000000 0 1 2 3 C H H H -0.208271 0.069485 0.069613 0.069173 1.276150 -0.092048 -0.092051 -0.092050 0.00 0.00 0.00 0.00 0.00 0.00 378.66 1439.93 1441.30 3195.29 3414.60 3415.06 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.047938 0.131067 0.034862 0.189359 -0.520935 -0.138380 0.191135 -0.520341 -0.139249 0.190723 -0.520475 -0.137776 -0.060367 -0.003755 -0.069030 -0.052162 -0.167613 0.555201 0.646032 0.125040 0.416889 0.125446 0.087316 -0.149545 0.061964 0.037613 -0.056223 0.054191 -0.125815 0.550685 -0.142620 -0.004434 -0.183922 -0.649909 -0.317930 0.303176 0.000084 0.000224 0.000084 0.543437 0.184825 0.048715 -0.272458 -0.222653 0.458820 -0.271985 0.035156 -0.508535 -0.035862 -0.036304 0.087108 0.289160 0.095694 0.035359 0.379840 0.310065 -0.637269 -0.241680 0.026831 -0.436036 0.088154 0.020315 0.044733 -0.710713 -0.242399 -0.060105 -0.043547 -0.040999 0.093325 -0.296155 0.041330 -0.566242 6 7 8 9 10 11 378.66 1439.93 1441.30 3195.29 3414.60 3415.06 0.013374 0.000118 0.000116 0.000000 0.000022 0.000022 0.038537 -0.105342 -0.028146 0.007161 0.000403 0.008151 -0.007299 -0.004409 0.006595 0.000013 -0.000033 -0.000002 -0.001677 -0.001641 0.004002 0.004061 0.000946 0.002159 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5922,1.966,-.0644;-4.5686,2.3137,.0276;-6.1032,1.5479,.7967;-6.1029,2.0316,-1.0194; -39.53299919 9.62397757 -49.15697676 -71.41126494 22.25428818 -78.80145782 39.26845863 2.00673672 0.761363 0.5 0.750000 0.011363 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 1.0000 1.0000 1.0000 1.0000 1.0000 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 -305.9123 -25.3992 -15.7278 -15.7252 -10.5073 5.3167 7.2905 7.2910 16.8773 16.8818 17.5240 18.2839 23.1767 25.4172 25.4208 39.0632 39.0700 47.5104 50.9405 50.9528 54.5552 57.4161 68.5828 68.5868 69.2820 69.2945 86.6625 88.9492 88.9642 UP 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 1.0000 1.0000 1.0000 1.0000 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 -305.2298 -22.9250 -15.3173 -15.3145 3.8522 5.7692 7.4879 7.4884 16.9986 17.0036 18.6803 22.3095 24.0873 25.7860 25.7894 40.4492 40.4546 47.3825 51.0130 51.0248 54.8843 59.6639 69.4000 69.4126 70.0663 70.0719 87.0740 89.2823 89.2979 DOWN 0.0000000 0 1 2 3 C H H H -0.208748 0.069644 0.069765 0.069340 1.195615 -0.065221 -0.065204 -0.065189 0 1 2 3 C H H H -0.047708 0.015895 0.015940 0.015872 1.019647 -0.006550 -0.006560 -0.006537 0 1 2 3 C H H H 6.2087 0.9304 0.9302 0.9307 6.0000 1.0000 1.0000 1.0000 -0.2087 0.0696 0.0698 0.0693 4.0323 0.9926 0.9926 0.9928 2.8700 0.9456 0.9456 0.9458 1.1623 0.0470 0.0470 0.0470 0.9566 0.9566 0.9568 0 1 0 2 0 3 -39.662452774909 0.00151 -0.00113 0.00038 -0.00369 0.00243 -0.00126 -0.00146 0.00054 -0.00092 0.00160 0.00408 MP2 RELAXED 298.15 1.00 15.03 -39.66245277 0.03026508 0.00034331 0.00141627 0.00141627 -39.62901185 0.00317585 0.03026508 0.03344092 -39.62901185 0.00094421 -39.62806764 0.00065446 0.00051181 0.00665389 0.01618771 0.02400787 -39.62806764 -0.02400787 -39.65207551 0.01037727