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:-5.5188,1.9817,0;-4.6649,2.2841,0;-6.0916,1.572,.7146;-6.0916,2.0214,-.974; 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_opt_orca HFTyp UHF Charge 0 Mult 2 NEL 9 Dim 29 ENuc 10.3866085435 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 1.745e-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 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_opt_orca HFTyp UHF Charge 0 Mult 2 NEL 9 Dim 29 ENuc 9.6239775772 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 1 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 0.001 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:-5.5188,1.9817,0;-4.6649,2.2841,0;-6.0916,1.572,.7146;-6.0916,2.0214,-.974; 0 2 Opt RIJCOSX NoFrozenCore MP2 def2-SVP def2-SVP/C output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 16 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5542,1.9749,-.0246;-4.5679,2.3221,-.0094;-6.1435,1.5435,.7511;-6.1014,2.0188,-.9764; 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5695,1.9721,-.0405;-4.5595,2.3237,-.0026;-6.1392,1.54,.7717;-6.0988,2.0234,-.9881; 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5867,1.9682,-.0561;-4.5574,2.3204,.0148;-6.121,1.5418,.7922;-6.1018,2.0289,-1.0104; 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.592,1.9668,-.0614;-4.5619,2.3171,.0223;-6.1109,1.5447,.796;-6.1022,2.0306,-1.0163; 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5935,1.9662,-.0639;-4.5667,2.3143,.0269;-6.104,1.5472,.7972;-6.1026,2.0316,-1.0197; 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5929,1.9662,-.0642;-4.5685,2.3136,.0276;-6.1029,1.5478,.7969;-6.1026,2.0317,-1.0197; 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5924,1.9661,-.0643;-4.5687,2.3136,.0276;-6.103,1.5478,.7968;-6.1027,2.0317,-1.0195; 0.00151 -0.00116 0.00035 -0.00369 0.00245 -0.00125 -0.00146 0.00056 -0.00089 0.00157 0.00400 0.00151 -0.00117 0.00034 -0.00369 0.00247 -0.00122 -0.00146 0.00057 -0.00089 0.00155 0.00394 MP2 UNRELAXED -39.620611470865 -39.658465643500 -39.661125237089 -39.662257153247 -39.662398051340 -39.662446241589 -39.662452426644 -39.662453049917 0 1 2 3 C H H H 0.023850 -0.042766 -0.003373 0.022289 1.015350 0.016147 -0.004064 -0.027433 0 1 2 3 C H H H 0.024060 -0.042624 -0.003424 0.021988 1.012646 0.016769 -0.003176 -0.026239 0 1 2 3 C H H H 0.014153 -0.041016 -0.000845 0.027708 0.985543 0.021011 0.004812 -0.011366 0 1 2 3 C H H H -0.038210 0.012723 0.012780 0.012706 1.058244 -0.019408 -0.019429 -0.019407 0 1 2 3 C H H H -0.038039 0.012667 0.012725 0.012647 1.054886 -0.018288 -0.018311 -0.018287 0 1 2 3 C H H H 6.0993 0.9941 0.9542 0.9524 6.0000 1.0000 1.0000 1.0000 -0.0993 0.0059 0.0458 0.0476 3.9846 0.9925 0.9828 0.9834 2.9902 0.9853 0.9743 0.9728 0.9944 0.0072 0.0085 0.0106 1.0038 0.9949 0.9915 0 1 0 2 0 3 0 1 2 3 C H H H 6.1055 0.9912 0.9522 0.9511 6.0000 1.0000 1.0000 1.0000 -0.1055 0.0088 0.0478 0.0489 4.0606 1.0005 0.9915 0.9935 2.9003 0.9591 0.9447 0.9378 1.1603 0.0415 0.0467 0.0558 0.9780 0.9656 0.9567 0 1 0 2 0 3 0 1 2 3 C H H H 6.1104 0.9912 0.9519 0.9466 6.0000 1.0000 1.0000 1.0000 -0.1104 0.0088 0.0481 0.0534 4.0609 1.0028 0.9934 0.9939 2.9156 0.9642 0.9505 0.9441 1.1453 0.0386 0.0429 0.0498 0.9830 0.9708 0.9618 0 1 0 2 0 3 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 -0.099330 0.005907 0.045805 0.047618 1.259793 -0.075625 -0.085412 -0.098757 -0.0000000 0 1 2 3 C H H H -0.105524 0.008835 0.047835 0.048854 1.254702 -0.074197 -0.083745 -0.096760 -0.0000000 0 1 2 3 C H H H -0.110371 0.008835 0.048101 0.053435 1.184019 -0.057009 -0.061669 -0.065341 0.0000000 1.0000000 0 1 2 3 C H H H -0.203890 0.068009 0.068166 0.067716 1.281818 -0.093944 -0.093933 -0.093942 -0.0000000 0 1 2 3 C H H H -0.208268 0.069467 0.069629 0.069173 1.276149 -0.092050 -0.092047 -0.092051 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 -305.3699 -26.2893 -17.6905 -15.0876 -10.5382 5.5881 7.3573 7.4559 15.5208 17.4109 18.2339 18.6955 23.8498 25.9007 29.1191 38.9318 39.9519 48.3778 52.4604 52.8722 56.3356 58.5862 66.9767 71.5286 74.4534 75.8520 84.9626 94.9569 107.1252 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 -304.7171 -23.8921 -17.2373 -14.6448 3.8254 5.9689 7.5461 7.5931 15.8333 17.7985 19.5382 22.1810 24.4741 26.5690 29.5227 40.5471 41.2941 48.3433 52.6157 52.9112 56.8531 60.6287 68.4814 71.7444 75.7021 76.1775 85.3188 95.2449 107.3761 DOWN 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; -39.49244320 10.38660854 -49.87905174 -72.73001629 22.85096455 -79.15237739 39.65993419 1.99577682 0.759271 0.5 0.750000 0.009271 0.760850 0.5 0.750000 0.010850 -39.658465643 0.761184 0.5 0.750000 0.011184 0.761548 0.5 0.750000 0.011548 0.761498 0.5 0.750000 0.011498 0.761413 0.5 0.750000 0.011413 0.761367 0.5 0.750000 0.011367 0.761362 0.5 0.750000 0.011362 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 -25.3991 -15.7278 -15.7251 -10.5072 5.3167 7.2904 7.2911 16.8774 16.8818 17.5240 18.2839 23.1768 25.4172 25.4208 39.0633 39.0700 47.5104 50.9405 50.9529 54.5552 57.4162 68.5829 68.5868 69.2820 69.2946 86.6625 88.9493 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 -22.9249 -15.3174 -15.3143 3.8522 5.7692 7.4879 7.4885 16.9987 17.0035 18.6804 22.3095 24.0873 25.7860 25.7894 40.4493 40.4546 47.3825 51.0130 51.0249 54.8844 59.6639 69.4001 69.4127 70.0663 70.0720 87.0740 89.2824 89.2980 DOWN -0.0000000 0 1 2 3 C H H H -0.208746 0.069627 0.069779 0.069340 1.195614 -0.065223 -0.065201 -0.065191 0 1 2 3 C H H H -0.047706 0.015888 0.015947 0.015872 1.019646 -0.006550 -0.006559 -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 -39.662452131604 0.00151 -0.00117 0.00034 -0.00369 0.00243 -0.00127 -0.00146 0.00057 -0.00089 0.00158 0.00403 MP2 RELAXED