Orca 5.0.4 RELEASE 1 2 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 4s3p2d1f 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 DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.245000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 4.300000 RI-approximation to the Coulomb term is turned on functions 82 RIJ-COSX (HFX calculated with COS-X)) on IntName CH3_sp_orca HFTyp UHF Charge 0 Mult 2 NEL 9 Dim 147 ENuc 9.6970783735 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 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 1.866e-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 0.004 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 revPBE0 def2-QZVP def2-TZVP/C def2/J TightSCF NoFrozenCore output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 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; -39.84308980 9.69707837 -49.54016817 -71.70153931 22.16137114 -79.48496935 39.64187956 2.00507570 4.999990726828 3.999999250779 8.999989977607 -4.672029409487 -0.259716150706 -4.931745560193 0.755012 0.5 0.750000 0.005012 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -278.7111 -19.3560 -11.8349 -11.8302 -6.8084 1.0509 2.8529 2.8533 3.8287 3.8305 3.9754 6.4457 9.6829 9.6998 9.7046 11.4905 11.4924 16.9662 16.9935 16.9978 17.5679 19.9464 21.0369 21.0380 21.4494 21.4866 21.4935 23.3915 25.6909 25.6937 30.4894 32.1175 32.1211 34.9439 34.9451 45.2984 45.3018 45.9133 47.6509 50.5613 50.5677 50.9834 50.9895 51.6490 52.5690 55.3786 57.3350 57.3445 62.8796 62.8818 65.1566 66.0436 66.1824 66.1851 68.8770 68.8787 70.5092 72.8286 72.8294 73.8141 75.8425 76.7748 76.7880 83.6379 88.7917 88.7971 92.5598 92.5641 95.0979 97.4500 102.4538 102.4560 105.6396 105.6616 110.3971 137.6888 139.7479 139.7664 140.6715 142.6784 142.6853 150.0284 150.0383 150.8240 151.5612 156.4407 156.4570 159.2712 160.1552 162.1840 162.4803 162.4859 164.7566 164.7700 173.2088 173.6380 173.6386 175.7531 182.3663 182.3929 182.4241 182.4380 186.8270 192.4176 192.4356 195.6014 195.6430 200.7207 200.7286 202.2519 204.2847 204.8993 204.9033 205.6416 205.6494 207.0053 216.4383 221.3558 222.1044 222.9046 222.9146 224.0348 224.0370 224.6668 224.6807 227.4053 229.6735 229.6746 237.8099 240.8652 245.5604 248.5327 248.5663 258.2758 258.3258 266.0585 269.2442 269.2552 271.5496 282.6764 301.7568 301.8315 309.8983 309.9477 363.5271 783.0512 4024.5971 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -278.3178 -18.0878 -11.5562 -11.5514 -1.4793 1.2728 2.9422 2.9426 3.9056 3.9073 5.2097 7.3465 9.8724 9.8772 10.1776 12.3337 12.3356 17.1144 17.1187 17.4984 17.8450 20.8477 21.5714 21.5723 21.9224 21.9297 23.0706 23.7345 25.7405 25.7433 30.9961 32.4232 32.4264 35.1255 35.1268 46.4936 46.4973 47.4108 47.6592 50.8541 50.8610 51.7370 51.7432 53.1202 53.1988 55.5281 58.2352 58.2460 63.1112 63.1136 65.7213 66.5973 66.6001 66.6043 68.8142 68.8157 71.9401 73.0319 73.0322 73.7334 75.8666 77.2330 77.2463 84.6980 88.8982 88.9035 93.6134 93.6176 96.2351 98.5423 102.7187 102.7206 105.8639 105.8826 110.6647 139.0984 140.4139 140.4326 141.1502 144.0467 144.0542 150.9627 150.9730 151.5103 152.5075 157.7781 157.7953 159.9233 160.5026 162.1373 162.7280 162.7325 164.8745 164.8885 173.7731 173.9395 173.9406 176.0993 182.6438 182.6724 184.0713 184.0845 188.9874 192.5668 192.5828 195.8067 195.8478 200.6044 200.6119 202.4862 204.2587 205.2562 205.2592 205.9841 205.9922 207.5621 216.5847 221.2580 222.0203 222.9820 222.9893 223.9742 223.9764 224.6065 224.6235 227.7523 229.7662 229.7675 237.9276 241.2286 245.4241 248.5528 248.5854 258.2088 258.2573 266.1026 269.7897 269.8011 272.6242 282.7077 301.9322 302.0106 310.0050 310.0513 363.9563 783.8461 4024.7808 DOWN 0.0000000 1.0000000 0 1 2 3 C H H H -0.235419 0.078503 0.078509 0.078406 1.158732 -0.052910 -0.052897 -0.052924 0 1 2 3 C H H H 0.418125 -0.139374 -0.139410 -0.139340 0.746557 0.084481 0.084494 0.084468 0 1 2 3 C H H H 6.2354 0.9215 0.9215 0.9216 6.0000 1.0000 1.0000 1.0000 -0.2354 0.0785 0.0785 0.0784 3.8517 1.0094 1.0095 1.0095 2.9424 1.0042 1.0043 1.0043 0.9093 0.0053 0.0053 0.0053 0.9808 0.9808 0.9809 0 1 0 2 0 3 -39.843089796808 0.00109 -0.00082 0.00027 -0.00106 0.00058 -0.00048 -0.00070 0.00059 -0.00011 0.00056 0.00142