Orca 5.0.4 RELEASE 1 2 19s6p3d2f 6s3p2d 5s4p3d2f 4s3p2d 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:-.0001,.0001,.0001;1.0154,.3462,.0918;-.5071,-.4137,.8551;-.5071,.0663,-.9476; Method Hartree-Fock(GTOs) IntName CH3_sp_orca HFTyp UHF Charge 0 Mult 2 NEL 9 Dim 115 ENuc 9.6970784424 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 1.012e-04 Time for diagonalization 0.002 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 0.003 sec 6 1 1 1 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-.0001,.0001,.0001;1.0154,.3462,.0918;-.5071,-.4137,.8551;-.5071,.0663,-.9476; 0 2 SP DLPNO-CCSD(T) aug-cc-pVTZ aug-cc-pVTZ/C TightSCF NoFrozenCore output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-.0001,.0001,.0001;1.0154,.3462,.0918;-.5071,-.4137,.8551;-.5071,.0663,-.9476; -39.57802190 9.69707844 -49.27510035 -71.61490935 22.33980900 -79.11104858 39.53302668 2.00113817 0.761692 0.5 0.750000 0.011692 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 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 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 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 -305.7007 -25.8132 -15.8294 -15.8240 -10.4546 0.8339 1.3072 1.3077 2.5442 3.5648 3.5660 3.8461 5.9864 5.9868 6.4219 7.3127 7.3140 8.9552 9.1678 9.1687 9.3295 10.0599 10.7916 10.8823 10.8845 11.3084 11.3102 12.5616 12.5638 16.7941 17.4386 19.8893 19.8964 22.8307 22.8309 22.8363 22.8370 23.3155 24.2938 25.9682 27.1607 27.1615 27.2011 27.4085 27.4102 29.0733 29.0794 29.5297 30.2408 30.7927 30.7948 31.1815 31.1890 35.5780 38.7367 38.7391 42.8526 43.6734 43.6902 43.6911 43.9753 44.4797 44.4872 46.9894 52.7515 52.7570 55.7223 56.0923 56.0984 59.2740 59.2803 61.0422 79.9358 80.7063 80.7072 86.8355 87.7259 87.7293 96.2199 97.7576 97.7648 97.8667 97.8676 99.5962 99.6014 100.0020 100.5885 106.1077 106.3935 108.7245 108.7270 114.9257 114.9275 118.9203 119.0508 119.0673 126.1251 130.4196 130.4218 132.0982 132.1028 136.0970 137.3432 144.0539 144.0928 146.2112 146.2258 147.8994 147.9026 152.0311 173.3687 175.9541 175.9763 182.2195 453.0767 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 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 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 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 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 -305.0822 -23.3565 -15.4457 -15.4401 0.8711 1.3142 1.3147 1.6764 3.5820 3.5832 3.9953 4.4751 6.0360 6.0364 6.8875 7.5831 7.5845 9.1838 9.1847 9.3228 9.9639 10.2816 11.0671 11.0695 11.1256 11.3846 11.3863 12.6922 12.6942 18.2960 18.9376 19.9500 19.9572 23.0315 23.0327 23.2744 23.3911 23.3914 24.7570 26.3078 27.3969 27.3977 27.4437 27.6686 27.6713 29.0889 29.0951 29.5988 30.5855 30.8684 30.8708 31.9706 31.9773 36.0032 39.0028 39.0050 42.8691 43.6881 43.9356 43.9360 44.8161 44.8238 45.2074 48.1803 52.8993 52.9048 55.7113 56.5095 56.5158 59.3682 59.3748 61.6088 80.9964 80.9974 81.6882 87.2308 88.9063 88.9098 97.1592 98.2379 98.2439 98.5001 98.5011 99.8990 99.9037 100.0908 101.3102 106.4478 106.6639 108.8374 108.8399 115.1757 115.1774 119.0800 119.3334 119.3497 126.2483 130.4674 130.4696 132.0768 132.0816 136.0007 137.6290 144.0924 144.1320 146.7066 146.7210 147.9945 147.9974 152.2498 173.5407 176.0625 176.0849 182.3216 453.5359 DOWN -0.0000000 1.0000000 0 1 2 3 C H H H -1.315178 0.438282 0.438551 0.438345 1.136800 -0.045594 -0.045580 -0.045626 0 1 2 3 C H H H 0.870493 -0.290210 -0.290171 -0.290112 0.590400 0.136528 0.136554 0.136518 0 1 2 3 C H H H 7.3152 0.5617 0.5614 0.5617 6.0000 1.0000 1.0000 1.0000 -1.3152 0.4383 0.4386 0.4383 3.2666 0.8690 0.8687 0.8689 2.3563 0.8634 0.8630 0.8633 0.9104 0.0056 0.0056 0.0056 0.7856 0.7852 0.7855 0 1 0 2 0 3 QR-MO GENERATION Dim = 115 Mult = 2 NEl = 9 N(DOMO) = 4 N(SOMO) = 1 N(VMO) = 110 DLPNO BASED -0.005087522 -0.208208917 -39.776578383 -39.781665904 -39.781665904474 0.00109 -0.00085 0.00023 -0.00106 0.00057 -0.00049 -0.00070 0.00055 -0.00015 0.00056 0.00142